#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:19:12 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128175.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_7128175
loop_
_publ_author_name
'Zhang, Fanjun'
'Woods, Toby J.'
'Rauchfuss, Thomas B.'
'Arrigoni, Federica'
'Zampella, Giuseppe'
_publ_section_title
;
 CO substitution by PPh₃ in
 Fe₂S₂(CO)₆ proceeds via a novel
 Fe₂S intermediate.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5079
_journal_page_last               5081
_journal_paper_doi               10.1039/d1cc00956g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C43 H33 Fe2 O6 P2 S, C F3 O3 S'
_chemical_formula_sum            'C44 H33 F3 Fe2 O9 P2 S2'
_chemical_formula_weight         1000.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-17 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                92.9457(5)
_cell_angle_beta                 101.9924(5)
_cell_angle_gamma                107.1325(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9358(4)
_cell_length_b                   11.7041(4)
_cell_length_c                   18.2029(6)
_cell_measurement_reflns_used    92586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.25
_cell_volume                     2162.02(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 V2018.7-2 (Bruker, 2018)'
_computing_data_reduction
; 
SAINT V8.38A, XPREP v2014/2, (Bruker, 2018), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-7 (Bruker, 2018), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT-2014-5 (Sheldrick, 2015b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed82gs
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            158416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.281
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_id                ed82gs
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 -1 5) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+1.2991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10265
_reflns_number_total             10743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00956g2.cif
_cod_data_source_block           ed82gs
_cod_depositor_comments
'Adding full bibliography for 7128173--7128175.cif.'
_cod_database_code               7128175
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57125(2) 0.51149(2) 0.79059(2) 0.01032(4) Uani 1 1 d . . . . .
Fe2 Fe 0.46169(2) 0.62461(2) 0.68176(2) 0.01091(4) Uani 1 1 d . . . . .
S1 S 0.66748(3) 0.69295(2) 0.75662(2) 0.01145(5) Uani 1 1 d . . . . .
S2 S 0.12049(3) 0.91026(3) 0.78418(2) 0.01911(6) Uani 1 1 d . . . . .
P1 P 0.73443(3) 0.49922(2) 0.88871(2) 0.01033(5) Uani 1 1 d . . . . .
P2 P 0.46870(3) 0.77336(2) 0.60580(2) 0.01053(5) Uani 1 1 d . . . . .
F1 F -0.04851(10) 0.95169(9) 0.67170(6) 0.0440(2) Uani 1 1 d . . . . .
F2 F 0.15427(11) 1.04662(9) 0.67605(5) 0.0406(2) Uani 1 1 d . . . . .
F3 F 0.05680(11) 1.10580(8) 0.75447(6) 0.0399(2) Uani 1 1 d . . . . .
O1 O 0.68291(9) 0.38473(8) 0.69009(5) 0.02101(18) Uani 1 1 d . . . . .
O2 O 0.33218(9) 0.30270(8) 0.75223(5) 0.02430(19) Uani 1 1 d . . . . .
O3 O 0.44929(9) 0.58666(9) 0.90623(5) 0.02217(18) Uani 1 1 d . . . . .
O4 O 0.54780(11) 0.48834(9) 0.57279(5) 0.0257(2) Uani 1 1 d . . . . .
O5 O 0.19310(9) 0.46121(9) 0.62655(6) 0.0309(2) Uani 1 1 d . . . . .
O6 O 0.36145(10) 0.73728(10) 0.79505(5) 0.0272(2) Uani 1 1 d . . . . .
O7 O 0.13199(11) 0.81661(9) 0.73414(7) 0.0341(2) Uani 1 1 d . . . . .
O8 O 0.01530(11) 0.87405(10) 0.82278(6) 0.0323(2) Uani 1 1 d . . . . .
O9 O 0.24292(10) 0.98910(10) 0.83052(6) 0.0325(2) Uani 1 1 d . . . . .
C1 C 0.64219(11) 0.43695(10) 0.72779(6) 0.0148(2) Uani 1 1 d . . . . .
C2 C 0.42738(12) 0.38189(11) 0.76812(6) 0.0166(2) Uani 1 1 d . . . . .
C3 C 0.49867(11) 0.56339(10) 0.86110(6) 0.0148(2) Uani 1 1 d . . . . .
C4 C 0.51697(12) 0.54169(10) 0.61542(6) 0.0165(2) Uani 1 1 d . . . . .
C5 C 0.29807(12) 0.52511(11) 0.64666(7) 0.0196(2) Uani 1 1 d . . . . .
C6 C 0.40072(11) 0.69647(11) 0.75103(7) 0.0169(2) Uani 1 1 d . . . . .
C7 C 0.69115(12) 0.81976(10) 0.82625(6) 0.0173(2) Uani 1 1 d . . . . .
H7A H 0.675000 0.886983 0.800204 0.026 Uiso 1 1 calc R U . . .
H7B H 0.781630 0.844912 0.857013 0.026 Uiso 1 1 calc R U . . .
H7C H 0.629569 0.795593 0.858980 0.026 Uiso 1 1 calc R U . . .
C8 C 0.87170(10) 0.47632(10) 0.85375(6) 0.01232(19) Uani 1 1 d . . . . .
C9 C 0.93149(11) 0.55679(10) 0.80743(6) 0.0149(2) Uani 1 1 d . . . . .
H9 H 0.906493 0.626970 0.798674 0.018 Uiso 1 1 calc R U . . .
C10 C 1.02705(11) 0.53424(11) 0.77435(7) 0.0181(2) Uani 1 1 d . . . . .
H10 H 1.068608 0.589878 0.744017 0.022 Uiso 1 1 calc R U . . .
C11 C 1.06182(12) 0.43034(12) 0.78564(7) 0.0200(2) Uani 1 1 d . . . . .
H11 H 1.126207 0.414395 0.762407 0.024 Uiso 1 1 calc R U . . .
C12 C 1.00257(12) 0.34994(11) 0.83078(7) 0.0183(2) Uani 1 1 d . . . . .
H12 H 1.026247 0.278789 0.838136 0.022 Uiso 1 1 calc R U . . .
C13 C 0.90852(11) 0.37278(10) 0.86544(6) 0.0145(2) Uani 1 1 d . . . . .
H13 H 0.869422 0.318003 0.897005 0.017 Uiso 1 1 calc R U . . .
C14 C 0.69091(11) 0.37799(10) 0.94664(6) 0.01209(19) Uani 1 1 d . . . . .
C15 C 0.57582(11) 0.28119(10) 0.92186(6) 0.0153(2) Uani 1 1 d . . . . .
H15 H 0.515327 0.281815 0.876241 0.018 Uiso 1 1 calc R U . . .
C16 C 0.54829(12) 0.18335(10) 0.96321(7) 0.0188(2) Uani 1 1 d . . . . .
H16 H 0.469448 0.117923 0.945854 0.023 Uiso 1 1 calc R U . . .
C17 C 0.63661(12) 0.18209(10) 1.02980(7) 0.0178(2) Uani 1 1 d . . . . .
H17 H 0.618965 0.115163 1.057751 0.021 Uiso 1 1 calc R U . . .
C18 C 0.75107(11) 0.27895(11) 1.05560(6) 0.0158(2) Uani 1 1 d . . . . .
H18 H 0.810895 0.278178 1.101473 0.019 Uiso 1 1 calc R U . . .
C19 C 0.77848(11) 0.37675(10) 1.01478(6) 0.0141(2) Uani 1 1 d . . . . .
H19 H 0.856466 0.442795 1.032965 0.017 Uiso 1 1 calc R U . . .
C20 C 0.80355(11) 0.63542(10) 0.95662(6) 0.01240(19) Uani 1 1 d . . . . .
C21 C 0.92005(11) 0.72362(10) 0.95420(6) 0.0152(2) Uani 1 1 d . . . . .
H21 H 0.970445 0.709780 0.919989 0.018 Uiso 1 1 calc R U . . .
C22 C 0.96306(12) 0.83200(11) 1.00166(7) 0.0190(2) Uani 1 1 d . . . . .
H22 H 1.043082 0.891165 0.999984 0.023 Uiso 1 1 calc R U . . .
C23 C 0.88987(13) 0.85402(11) 1.05128(7) 0.0197(2) Uani 1 1 d . . . . .
H23 H 0.917966 0.928966 1.082396 0.024 Uiso 1 1 calc R U . . .
C24 C 0.77490(12) 0.76547(11) 1.05515(7) 0.0187(2) Uani 1 1 d . . . . .
H24 H 0.725349 0.779605 1.089783 0.022 Uiso 1 1 calc R U . . .
C25 C 0.73200(11) 0.65654(10) 1.00877(6) 0.0156(2) Uani 1 1 d . . . . .
H25 H 0.654075 0.596186 1.012343 0.019 Uiso 1 1 calc R U . . .
C26 C 0.57928(11) 0.78109(10) 0.54206(6) 0.0132(2) Uani 1 1 d . . . . .
C27 C 0.54449(12) 0.80466(10) 0.46733(6) 0.0158(2) Uani 1 1 d . . . . .
H27 H 0.462520 0.817977 0.448999 0.019 Uiso 1 1 calc R U . . .
C28 C 0.62983(13) 0.80860(11) 0.41984(7) 0.0191(2) Uani 1 1 d . . . . .
H28 H 0.605604 0.824203 0.369041 0.023 Uiso 1 1 calc R U . . .
C29 C 0.74997(13) 0.78993(11) 0.44608(7) 0.0214(2) Uani 1 1 d . . . . .
H29 H 0.807301 0.791798 0.413138 0.026 Uiso 1 1 calc R U . . .
C30 C 0.78649(13) 0.76849(12) 0.52052(7) 0.0220(2) Uani 1 1 d . . . . .
H30 H 0.869411 0.756950 0.538785 0.026 Uiso 1 1 calc R U . . .
C31 C 0.70147(12) 0.76392(11) 0.56835(7) 0.0176(2) Uani 1 1 d . . . . .
H31 H 0.726602 0.749030 0.619219 0.021 Uiso 1 1 calc R U . . .
C32 C 0.31380(11) 0.76449(10) 0.54135(6) 0.0135(2) Uani 1 1 d . . . . .
C33 C 0.26930(12) 0.86436(11) 0.53221(7) 0.0183(2) Uani 1 1 d . . . . .
H33 H 0.315755 0.938022 0.563856 0.022 Uiso 1 1 calc R U . . .
C34 C 0.15695(12) 0.85618(12) 0.47681(7) 0.0224(2) Uani 1 1 d . . . . .
H34 H 0.126566 0.924080 0.471127 0.027 Uiso 1 1 calc R U . . .
C35 C 0.08947(12) 0.74949(12) 0.43004(7) 0.0232(3) Uani 1 1 d . . . . .
H35 H 0.013672 0.744616 0.391828 0.028 Uiso 1 1 calc R U . . .
C36 C 0.13257(12) 0.64947(12) 0.43896(7) 0.0224(2) Uani 1 1 d . . . . .
H36 H 0.085897 0.576133 0.407025 0.027 Uiso 1 1 calc R U . . .
C37 C 0.24366(11) 0.65661(11) 0.49442(7) 0.0177(2) Uani 1 1 d . . . . .
H37 H 0.272318 0.587812 0.500599 0.021 Uiso 1 1 calc R U . . .
C38 C 0.52709(11) 0.92160(10) 0.66007(6) 0.01262(19) Uani 1 1 d . . . . .
C39 C 0.65298(11) 1.00003(10) 0.66338(7) 0.0165(2) Uani 1 1 d . . . . .
H39 H 0.705109 0.980742 0.631905 0.020 Uiso 1 1 calc R U . . .
C40 C 0.70181(12) 1.10637(11) 0.71284(7) 0.0205(2) Uani 1 1 d . . . . .
H40 H 0.787094 1.159878 0.714877 0.025 Uiso 1 1 calc R U . . .
C41 C 0.62602(12) 1.13430(11) 0.75917(7) 0.0200(2) Uani 1 1 d . . . . .
H41 H 0.660854 1.205618 0.794044 0.024 Uiso 1 1 calc R U . . .
C42 C 0.49951(12) 1.05857(11) 0.75485(7) 0.0178(2) Uani 1 1 d . . . . .
H42 H 0.447262 1.079148 0.785787 0.021 Uiso 1 1 calc R U . . .
C43 C 0.44957(11) 0.95278(10) 0.70526(6) 0.0145(2) Uani 1 1 d . . . . .
H43 H 0.362753 0.901402 0.701906 0.017 Uiso 1 1 calc R U . . .
C44 C 0.06760(13) 1.00820(11) 0.71849(7) 0.0225(2) 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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0420
0.00 0.00 1.00 0.0450
1.00 -3.00 -3.00 0.0950
-1.00 2.00 2.00 0.1120
1.00 0.00 -1.00 0.1000
-1.00 0.00 1.00 0.0890
3.00 2.00 2.00 0.0840
-1.00 -1.00 2.00 0.1090
2.00 3.00 0.00 0.1150
-1.00 -3.00 -3.00 0.1050
0.00 2.00 1.00 0.1270
-2.00 2.00 3.00 0.0980
-3.00 2.00 3.00 0.0960
-3.00 3.00 -2.00 0.1130
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 C3 86.56(5) . . ?
C2 Fe1 C1 88.29(5) . . ?
C3 Fe1 C1 170.42(5) . . ?
C2 Fe1 S1 144.44(4) . . ?
C3 Fe1 S1 97.52(4) . . ?
C1 Fe1 S1 91.37(4) . . ?
C2 Fe1 P1 114.75(4) . . ?
C3 Fe1 P1 87.12(4) . . ?
C1 Fe1 P1 87.71(4) . . ?
S1 Fe1 P1 100.753(11) . . ?
C2 Fe1 Fe2 91.31(4) . . ?
C3 Fe1 Fe2 93.47(3) . . ?
C1 Fe1 Fe2 94.72(3) . . ?
S1 Fe1 Fe2 53.272(8) . . ?
P1 Fe1 Fe2 153.902(10) . . ?
C5 Fe2 C4 89.24(6) . . ?
C5 Fe2 C6 88.13(6) . . ?
C4 Fe2 C6 175.45(5) . . ?
C5 Fe2 S1 157.21(4) . . ?
C4 Fe2 S1 90.69(4) . . ?
C6 Fe2 S1 90.30(4) . . ?
C5 Fe2 P2 102.34(4) . . ?
C4 Fe2 P2 90.42(4) . . ?
C6 Fe2 P2 93.77(4) . . ?
S1 Fe2 P2 100.447(11) . . ?
C5 Fe2 Fe1 104.18(4) . . ?
C4 Fe2 Fe1 86.92(3) . . ?
C6 Fe2 Fe1 90.12(3) . . ?
S1 Fe2 Fe1 53.082(8) . . ?
P2 Fe2 Fe1 153.305(10) . . ?
C7 S1 Fe1 114.18(4) . . ?
C7 S1 Fe2 113.30(4) . . ?
Fe1 S1 Fe2 73.646(10) . . ?
O7 S2 O8 115.48(7) . . ?
O7 S2 O9 115.43(7) . . ?
O8 S2 O9 114.69(7) . . ?
O7 S2 C44 102.34(6) . . ?
O8 S2 C44 103.50(6) . . ?
O9 S2 C44 102.73(6) . . ?
C14 P1 C20 104.23(5) . . ?
C14 P1 C8 104.59(5) . . ?
C20 P1 C8 106.34(5) . . ?
C14 P1 Fe1 116.90(4) . . ?
C20 P1 Fe1 113.14(4) . . ?
C8 P1 Fe1 110.74(4) . . ?
C38 P2 C32 106.19(5) . . ?
C38 P2 C26 104.77(5) . . ?
C32 P2 C26 102.64(5) . . ?
C38 P2 Fe2 111.89(4) . . ?
C32 P2 Fe2 115.99(4) . . ?
C26 P2 Fe2 114.27(4) . . ?
O1 C1 Fe1 176.18(10) . . ?
O2 C2 Fe1 176.66(11) . . ?
O3 C3 Fe1 174.56(10) . . ?
O4 C4 Fe2 177.98(11) . . ?
O5 C5 Fe2 177.80(11) . . ?
O6 C6 Fe2 177.54(11) . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.16(10) . . ?
C13 C8 P1 120.85(8) . . ?
C9 C8 P1 119.60(8) . . ?
C10 C9 C8 120.33(11) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.03(11) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.02(11) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.45(11) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.99(11) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 118.97(10) . . ?
C15 C14 P1 120.96(8) . . ?
C19 C14 P1 119.91(8) . . ?
C14 C15 C16 120.85(10) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.69(11) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 119.96(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.49(11) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 120.01(10) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C21 C20 C25 118.90(10) . . ?
C21 C20 P1 121.83(8) . . ?
C25 C20 P1 119.06(8) . . ?
C20 C21 C22 120.42(11) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.45(11) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.47(11) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.53(11) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C20 120.17(11) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C27 C26 C31 119.08(10) . . ?
C27 C26 P2 121.26(9) . . ?
C31 C26 P2 119.65(8) . . ?
C28 C27 C26 120.04(11) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.48(11) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.97(11) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.92(12) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.49(11) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C37 119.07(10) . . ?
C33 C32 P2 122.29(9) . . ?
C37 C32 P2 118.37(9) . . ?
C34 C33 C32 120.17(11) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.24(12) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.00(11) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.08(12) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.43(11) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C39 C38 C43 119.48(10) . . ?
C39 C38 P2 121.08(8) . . ?
C43 C38 P2 119.14(8) . . ?
C40 C39 C38 119.95(11) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.07(11) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.40(11) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 119.91(11) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 120.13(11) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
F1 C44 F3 107.51(11) . . ?
F1 C44 F2 107.42(11) . . ?
F3 C44 F2 107.12(11) . . ?
F1 C44 S2 111.83(9) . . ?
F3 C44 S2 111.96(9) . . ?
F2 C44 S2 110.76(9) . . ?
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 1.7906(12) . ?
Fe1 C3 1.8093(12) . ?
Fe1 C1 1.8260(12) . ?
Fe1 S1 2.2558(3) . ?
Fe1 P1 2.2909(3) . ?
Fe1 Fe2 2.7074(2) . ?
Fe2 C5 1.7852(13) . ?
Fe2 C4 1.8149(12) . ?
Fe2 C6 1.8201(12) . ?
Fe2 S1 2.2614(3) . ?
Fe2 P2 2.2719(3) . ?
S1 C7 1.8221(12) . ?
S2 O7 1.4399(11) . ?
S2 O8 1.4407(10) . ?
S2 O9 1.4416(11) . ?
S2 C44 1.8228(13) . ?
P1 C14 1.8211(11) . ?
P1 C20 1.8275(11) . ?
P1 C8 1.8294(11) . ?
P2 C38 1.8174(11) . ?
P2 C32 1.8207(11) . ?
P2 C26 1.8293(11) . ?
F1 C44 1.3315(16) . ?
F2 C44 1.3366(16) . ?
F3 C44 1.3352(15) . ?
O1 C1 1.1345(15) . ?
O2 C2 1.1426(15) . ?
O3 C3 1.1352(15) . ?
O4 C4 1.1352(15) . ?
O5 C5 1.1413(16) . ?
O6 C6 1.1310(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.3980(15) . ?
C8 C9 1.4047(15) . ?
C9 C10 1.3899(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.3897(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3864(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3934(16) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3938(15) . ?
C14 C19 1.4043(15) . ?
C15 C16 1.3957(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3878(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.3919(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3892(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.3942(15) . ?
C20 C25 1.4047(15) . ?
C21 C22 1.3942(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.3859(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.3916(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.3895(16) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.3988(15) . ?
C26 C31 1.3991(16) . ?
C27 C28 1.3909(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.3860(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.3885(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.3918(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.3971(16) . ?
C32 C37 1.3995(16) . ?
C33 C34 1.3934(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.3841(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.3898(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.3871(16) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.3989(15) . ?
C38 C43 1.4033(15) . ?
C39 C40 1.3922(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.3881(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.3896(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.3886(16) . ?
C42 H42 0.9500 . ?
C43 H43 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
C14 P1 C8 C13 8.19(10) . . . . ?
C20 P1 C8 C13 118.13(9) . . . . ?
Fe1 P1 C8 C13 -118.57(8) . . . . ?
C14 P1 C8 C9 -178.95(9) . . . . ?
C20 P1 C8 C9 -69.01(10) . . . . ?
Fe1 P1 C8 C9 54.29(9) . . . . ?
C13 C8 C9 C10 -0.69(16) . . . . ?
P1 C8 C9 C10 -173.67(9) . . . . ?
C8 C9 C10 C11 1.44(18) . . . . ?
C9 C10 C11 C12 -0.92(18) . . . . ?
C10 C11 C12 C13 -0.34(18) . . . . ?
C11 C12 C13 C8 1.09(17) . . . . ?
C9 C8 C13 C12 -0.57(16) . . . . ?
P1 C8 C13 C12 172.32(9) . . . . ?
C20 P1 C14 C15 141.04(9) . . . . ?
C8 P1 C14 C15 -107.49(10) . . . . ?
Fe1 P1 C14 C15 15.36(10) . . . . ?
C20 P1 C14 C19 -43.64(10) . . . . ?
C8 P1 C14 C19 67.83(10) . . . . ?
Fe1 P1 C14 C19 -169.32(7) . . . . ?
C19 C14 C15 C16 -0.98(17) . . . . ?
P1 C14 C15 C16 174.38(9) . . . . ?
C14 C15 C16 C17 -0.13(18) . . . . ?
C15 C16 C17 C18 0.95(18) . . . . ?
C16 C17 C18 C19 -0.64(18) . . . . ?
C17 C18 C19 C14 -0.49(17) . . . . ?
C15 C14 C19 C18 1.28(16) . . . . ?
P1 C14 C19 C18 -174.13(9) . . . . ?
C14 P1 C20 C21 134.05(9) . . . . ?
C8 P1 C20 C21 23.85(10) . . . . ?
Fe1 P1 C20 C21 -97.93(9) . . . . ?
C14 P1 C20 C25 -51.23(10) . . . . ?
C8 P1 C20 C25 -161.43(9) . . . . ?
Fe1 P1 C20 C25 76.79(9) . . . . ?
C25 C20 C21 C22 -1.41(16) . . . . ?
P1 C20 C21 C22 173.32(9) . . . . ?
C20 C21 C22 C23 -0.70(18) . . . . ?
C21 C22 C23 C24 2.02(18) . . . . ?
C22 C23 C24 C25 -1.21(18) . . . . ?
C23 C24 C25 C20 -0.91(18) . . . . ?
C21 C20 C25 C24 2.21(16) . . . . ?
P1 C20 C25 C24 -172.67(9) . . . . ?
C38 P2 C26 C27 -97.20(10) . . . . ?
C32 P2 C26 C27 13.57(10) . . . . ?
Fe2 P2 C26 C27 139.99(8) . . . . ?
C38 P2 C26 C31 82.39(10) . . . . ?
C32 P2 C26 C31 -166.84(9) . . . . ?
Fe2 P2 C26 C31 -40.42(10) . . . . ?
C31 C26 C27 C28 1.17(17) . . . . ?
P2 C26 C27 C28 -179.24(9) . . . . ?
C26 C27 C28 C29 -0.34(18) . . . . ?
C27 C28 C29 C30 -0.75(19) . . . . ?
C28 C29 C30 C31 1.00(19) . . . . ?
C29 C30 C31 C26 -0.16(19) . . . . ?
C27 C26 C31 C30 -0.92(18) . . . . ?
P2 C26 C31 C30 179.48(10) . . . . ?
C38 P2 C32 C33 8.78(11) . . . . ?
C26 P2 C32 C33 -100.93(10) . . . . ?
Fe2 P2 C32 C33 133.77(9) . . . . ?
C38 P2 C32 C37 -177.33(9) . . . . ?
C26 P2 C32 C37 72.96(10) . . . . ?
Fe2 P2 C32 C37 -52.35(10) . . . . ?
C37 C32 C33 C34 -0.30(18) . . . . ?
P2 C32 C33 C34 173.54(10) . . . . ?
C32 C33 C34 C35 -0.61(19) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C34 C35 C36 C37 -0.4(2) . . . . ?
C35 C36 C37 C32 -0.54(19) . . . . ?
C33 C32 C37 C36 0.88(18) . . . . ?
P2 C32 C37 C36 -173.21(10) . . . . ?
C32 P2 C38 C39 -125.58(9) . . . . ?
C26 P2 C38 C39 -17.39(10) . . . . ?
Fe2 P2 C38 C39 106.95(9) . . . . ?
C32 P2 C38 C43 60.80(10) . . . . ?
C26 P2 C38 C43 169.00(9) . . . . ?
Fe2 P2 C38 C43 -66.66(9) . . . . ?
C43 C38 C39 C40 1.84(17) . . . . ?
P2 C38 C39 C40 -171.75(9) . . . . ?
C38 C39 C40 C41 0.38(18) . . . . ?
C39 C40 C41 C42 -2.11(19) . . . . ?
C40 C41 C42 C43 1.59(18) . . . . ?
C41 C42 C43 C38 0.66(17) . . . . ?
C39 C38 C43 C42 -2.36(16) . . . . ?
P2 C38 C43 C42 171.36(9) . . . . ?
O7 S2 C44 F1 62.20(11) . . . . ?
O8 S2 C44 F1 -58.16(11) . . . . ?
O9 S2 C44 F1 -177.81(10) . . . . ?
O7 S2 C44 F3 -177.07(10) . . . . ?
O8 S2 C44 F3 62.57(11) . . . . ?
O9 S2 C44 F3 -57.07(11) . . . . ?
O7 S2 C44 F2 -57.58(11) . . . . ?
O8 S2 C44 F2 -177.94(9) . . . . ?
O9 S2 C44 F2 62.42(11) . . . . ?
