#------------------------------------------------------------------------------
#$Date: 2021-11-17 01:20:55 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565268.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_1565268
loop_
_publ_author_name
'Zhang, Fanjun'
'Woods, Toby John'
'Zhu, Lingyang'
'Rauchfuss, Thomas'
_publ_section_title
;
 Inhibition of [FeFe]-Hydrogenase by Formaldehyde: Proposed Mechanism and
 Reactivity of FeFe Alkyl Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05803G
_journal_year                    2021
_chemical_formula_moiety         'C32 H12 B F24, C13 H24 Fe2 N O4 P2 S2'
_chemical_formula_sum            'C45 H36 B F24 Fe2 N O4 P2 S2'
_chemical_formula_weight         1359.32
_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
;
2021-08-18 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.2574(4)
_cell_angle_beta                 105.6326(4)
_cell_angle_gamma                111.3821(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5275(3)
_cell_length_b                   14.3475(4)
_cell_length_c                   16.5656(4)
_cell_measurement_reflns_used    99413
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.29
_cell_volume                     2661.82(12)
_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 0.999
_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  ed79ks
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            190539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.290
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7147
_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    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_id                ed79ks
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (2 -2 -5) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         13211
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0340P)²+3.6295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12361
_reflns_number_total             13211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05803g2.cif
_cod_data_source_block           ed79ks
_cod_original_cell_volume        2661.82(11)
_cod_database_code               1565268
_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   0.837
_shelx_estimated_absorpt_t_max   0.950
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 0.60355(2) 0.29786(2) 0.39478(2) 0.01433(5) Uani 1 1 d . . . . .
Fe2 Fe 0.43522(2) 0.10232(2) 0.30561(2) 0.01704(6) Uani 1 1 d . . . . .
S1 S 0.46723(4) 0.21230(3) 0.44253(3) 0.01814(8) Uani 1 1 d . . . . .
S2 S 0.45441(4) 0.23675(3) 0.25693(3) 0.01963(8) Uani 1 1 d . . . . .
P1 P 0.73753(4) 0.36491(3) 0.53701(3) 0.01719(8) Uani 1 1 d . . . . .
P2 P 0.45440(4) 0.01708(4) 0.17971(3) 0.02332(10) Uani 1 1 d . . . . .
O1 O 0.75447(15) 0.44383(12) 0.33512(12) 0.0384(4) Uani 1 1 d . . . . .
O2 O 0.70963(12) 0.15386(11) 0.36591(10) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.46247(14) -0.05340(12) 0.38486(11) 0.0363(3) Uani 1 1 d . . . . .
O4 O 0.18415(13) -0.01331(15) 0.22926(12) 0.0457(4) Uani 1 1 d . . . . .
N1 N 0.42525(14) 0.36534(13) 0.39025(10) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.69705(17) 0.38624(14) 0.35886(13) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.73915(16) 0.47228(16) 0.62296(12) 0.0242(4) Uani 1 1 d . . . . .
H2A H 0.758165 0.536659 0.607682 0.036 Uiso 1 1 calc R U . . .
H2B H 0.797400 0.490059 0.682112 0.036 Uiso 1 1 calc R U . . .
H2C H 0.662765 0.448222 0.625587 0.036 Uiso 1 1 calc R U . . .
C3 C 0.88478(16) 0.41977(17) 0.54345(14) 0.0297(4) Uani 1 1 d . . . . .
H3A H 0.893612 0.363824 0.502720 0.045 Uiso 1 1 calc R U . . .
H3B H 0.938905 0.443163 0.605893 0.045 Uiso 1 1 calc R U . . .
H3C H 0.901268 0.481927 0.525205 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7320(2) 0.26609(17) 0.58829(15) 0.0340(5) Uani 1 1 d . . . . .
H4A H 0.658504 0.237325 0.595405 0.051 Uiso 1 1 calc R U . . .
H4B H 0.796361 0.300848 0.647940 0.051 Uiso 1 1 calc R U . . .
H4C H 0.738101 0.206694 0.549227 0.051 Uiso 1 1 calc R U . . .
C5 C 0.65660(15) 0.20044(14) 0.37239(12) 0.0200(3) Uani 1 1 d . . . . .
C6 C 0.54977(16) 0.42276(14) 0.42572(12) 0.0215(3) Uani 1 1 d . . . . .
H6A H 0.582527 0.463893 0.492070 0.026 Uiso 1 1 calc R U . . .
H6B H 0.575327 0.473877 0.396168 0.026 Uiso 1 1 calc R U . . .
C7 C 0.38777(16) 0.29449(16) 0.43527(13) 0.0255(4) Uani 1 1 d . . . . .
H7A H 0.303739 0.245378 0.401743 0.031 Uiso 1 1 calc R U . . .
H7B H 0.400882 0.337961 0.497242 0.031 Uiso 1 1 calc R U . . .
C8 C 0.37692(17) 0.31222(16) 0.29341(13) 0.0263(4) Uani 1 1 d . . . . .
H8A H 0.382846 0.366758 0.265710 0.032 Uiso 1 1 calc R U . . .
H8B H 0.293942 0.261118 0.271903 0.032 Uiso 1 1 calc R U . . .
C9 C 0.45352(16) 0.00725(15) 0.35447(13) 0.0242(4) Uani 1 1 d . . . . .
C10 C 0.28319(17) 0.03062(16) 0.25861(13) 0.0284(4) Uani 1 1 d . . . . .
C11 C 0.3209(2) -0.0522(2) 0.07914(15) 0.0467(6) Uani 1 1 d . . . . .
H11A H 0.261479 -0.107116 0.088727 0.070 Uiso 1 1 calc R U . . .
H11B H 0.333903 -0.087271 0.027119 0.070 Uiso 1 1 calc R U . . .
H11C H 0.294910 0.000383 0.067153 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5565(2) 0.10252(17) 0.14425(15) 0.0325(4) Uani 1 1 d . . . . .
H12A H 0.535072 0.158067 0.133670 0.049 Uiso 1 1 calc R U . . .
H12B H 0.554862 0.057931 0.088085 0.049 Uiso 1 1 calc R U . . .
H12C H 0.634658 0.137550 0.191917 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5007(2) -0.08527(16) 0.18622(16) 0.0354(5) Uani 1 1 d . . . . .
H13A H 0.576146 -0.052218 0.236919 0.053 Uiso 1 1 calc R U . . .
H13B H 0.507242 -0.116573 0.129408 0.053 Uiso 1 1 calc R U . . .
H13C H 0.443894 -0.142464 0.195843 0.053 Uiso 1 1 calc R U . . .
F4 F 0.91322(12) 0.80091(11) 0.61021(9) 0.0371(3) Uani 1 1 d . . . . .
F5 F 0.98767(12) 0.69431(12) 0.58813(9) 0.0386(3) Uani 1 1 d . . . . .
F6 F 0.81152(12) 0.64438(12) 0.50291(9) 0.0428(3) Uani 1 1 d . . . . .
F7 F 0.50195(11) 0.70731(10) 0.25870(9) 0.0333(3) Uani 1 1 d . . . . .
F8 F 0.52373(12) 0.61218(13) 0.33660(9) 0.0400(3) Uani 1 1 d . . . . .
F9 F 0.37298(10) 0.54239(11) 0.21320(9) 0.0358(3) Uani 1 1 d . . . . .
F13 F 0.84728(12) 0.26771(9) 0.11453(9) 0.0395(3) Uani 1 1 d . . . . .
F14 F 1.01431(11) 0.32617(9) 0.21855(9) 0.0326(3) Uani 1 1 d . . . . .
F15 F 0.88046(13) 0.34510(10) 0.25435(10) 0.0376(3) Uani 1 1 d . . . . .
F16 F 1.19842(12) 0.55244(11) 0.06571(10) 0.0398(3) Uani 1 1 d . . . . .
F17 F 1.27858(10) 0.70309(12) 0.17987(10) 0.0412(3) Uani 1 1 d . . . . .
F18 F 1.15645(11) 0.68012(12) 0.05403(10) 0.0381(3) Uani 1 1 d . . . . .
F19 F 0.82264(12) 0.69081(10) -0.11590(8) 0.0335(3) Uani 1 1 d . . . . .
F20 F 0.99992(12) 0.81190(15) -0.04535(9) 0.0494(4) Uani 1 1 d . . . . .
F21 F 0.86955(14) 0.85522(11) -0.10314(8) 0.0411(3) Uani 1 1 d . . . . .
F22 F 0.73853(18) 1.01744(16) 0.11840(10) 0.0624(5) Uani 1 1 d . . . . .
F23 F 0.91832(18) 1.11614(11) 0.20349(13) 0.0644(5) Uani 1 1 d . . . . .
F24 F 0.80364(13) 1.02646(11) 0.25427(8) 0.0385(3) Uani 1 1 d . . . . .
C14 C 0.93795(14) 0.75916(13) 0.32658(11) 0.0148(3) Uani 1 1 d . . . . .
C15 C 1.03813(14) 0.85921(13) 0.36550(11) 0.0175(3) Uani 1 1 d . . . . .
H15 H 1.066859 0.889831 0.326838 0.021 Uiso 1 1 calc R U . . .
C16 C 1.09668(15) 0.91492(14) 0.45913(12) 0.0199(3) Uani 1 1 d . . . . .
C17 C 1.05814(15) 0.87414(14) 0.51860(12) 0.0204(3) Uani 1 1 d . . . . .
H17 H 1.097679 0.912831 0.582457 0.024 Uiso 1 1 calc R U . . .
C18 C 0.95954(14) 0.77456(14) 0.48141(11) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.90205(14) 0.71803(13) 0.38802(11) 0.0163(3) Uani 1 1 d . . . . .
H19 H 0.836255 0.649247 0.364929 0.020 Uiso 1 1 calc R U . . .
C20 C 1.20610(17) 1.01969(16) 0.49693(13) 0.0288(4) Uani 1 1 d D . . . .
C21 C 0.91801(16) 0.72874(15) 0.54483(12) 0.0230(3) Uani 1 1 d . . . . .
C22 C 0.73538(14) 0.60943(13) 0.18556(11) 0.0151(3) Uani 1 1 d . . . . .
C23 C 0.66810(14) 0.63857(13) 0.22760(11) 0.0162(3) Uani 1 1 d . . . . .
H23 H 0.703697 0.706795 0.276555 0.019 Uiso 1 1 calc R U . . .
C24 C 0.55061(14) 0.57067(14) 0.19990(11) 0.0181(3) Uani 1 1 d . . . . .
C25 C 0.49432(15) 0.47043(14) 0.12875(12) 0.0212(3) Uani 1 1 d . . . . .
H25 H 0.414582 0.423592 0.110563 0.025 Uiso 1 1 calc R U . . .
C26 C 0.55926(15) 0.44111(14) 0.08498(12) 0.0213(3) Uani 1 1 d . . . . .
C27 C 0.67587(15) 0.50905(13) 0.11193(11) 0.0181(3) Uani 1 1 d . . . . .
H27 H 0.716862 0.486919 0.079474 0.022 Uiso 1 1 calc R U . . .
C28 C 0.48695(15) 0.60792(16) 0.25054(13) 0.0228(3) Uani 1 1 d . . . . .
C29 C 0.50431(16) 0.33229(16) 0.00973(13) 0.0308(4) Uani 1 1 d D . . . .
C30 C 0.94036(14) 0.61982(13) 0.19283(10) 0.0147(3) Uani 1 1 d . . . . .
C31 C 0.91119(14) 0.52027(13) 0.20373(11) 0.0161(3) Uani 1 1 d . . . . .
H31 H 0.852847 0.495605 0.226035 0.019 Uiso 1 1 calc R U . . .
C32 C 0.96465(14) 0.45691(13) 0.18305(11) 0.0169(3) Uani 1 1 d . . . . .
C33 C 1.05060(14) 0.48942(14) 0.14995(11) 0.0178(3) Uani 1 1 d . . . . .
H33 H 1.085421 0.445039 0.133688 0.021 Uiso 1 1 calc R U . . .
C34 C 1.08334(14) 0.58892(14) 0.14164(11) 0.0172(3) Uani 1 1 d . . . . .
C35 C 1.03082(14) 0.65336(13) 0.16395(11) 0.0162(3) Uani 1 1 d . . . . .
H35 H 1.057344 0.722180 0.159385 0.019 Uiso 1 1 calc R U . . .
C36 C 0.92613(16) 0.34916(14) 0.19214(12) 0.0208(3) Uani 1 1 d . . . . .
C37 C 1.17820(15) 0.63006(16) 0.11003(13) 0.0232(3) Uani 1 1 d . . . . .
C38 C 0.87416(13) 0.77095(12) 0.16133(11) 0.0145(3) Uani 1 1 d . . . . .
C39 C 0.87926(14) 0.74951(13) 0.07589(11) 0.0166(3) Uani 1 1 d . . . . .
H39 H 0.885217 0.686348 0.048684 0.020 Uiso 1 1 calc R U . . .
C40 C 0.87587(14) 0.81799(14) 0.02931(11) 0.0174(3) Uani 1 1 d . . . . .
C41 C 0.86232(15) 0.90834(14) 0.06437(11) 0.0191(3) Uani 1 1 d . . . . .
H41 H 0.861118 0.955540 0.033146 0.023 Uiso 1 1 calc R U . . .
C42 C 0.85051(15) 0.92780(13) 0.14687(11) 0.0184(3) Uani 1 1 d . . . . .
C43 C 0.85835(14) 0.86221(13) 0.19485(11) 0.0165(3) Uani 1 1 d . . . . .
H43 H 0.852870 0.879464 0.252125 0.020 Uiso 1 1 calc R U . . .
C44 C 0.89177(17) 0.79455(16) -0.05812(12) 0.0248(4) Uani 1 1 d . . . . .
C45 C 0.8287(2) 1.02161(17) 0.18144(14) 0.0313(4) Uani 1 1 d . . . . .
B1 B 0.87271(15) 0.69035(14) 0.21646(12) 0.0142(3) Uani 1 1 d . . . . .
F1 F 1.2064(4) 1.0748(3) 0.4412(3) 0.0394(3) Uani 0.485(3) 1 d D . P A 1
F2 F 1.2995(3) 1.0104(2) 0.5167(3) 0.0394(3) Uani 0.485(3) 1 d D . P A 1
F3 F 1.2145(3) 1.0917(2) 0.5755(2) 0.0394(3) Uani 0.485(3) 1 d D . P A 1
F10 F 0.3941(2) 0.3058(2) -0.04559(19) 0.0342(3) Uani 0.511(4) 1 d D . P B 1
F11 F 0.5550(3) 0.3351(3) -0.0528(2) 0.0342(3) Uani 0.511(4) 1 d D . P B 1
F12 F 0.5054(3) 0.2554(2) 0.03383(19) 0.0342(3) Uani 0.511(4) 1 d D . P B 1
F1A F 1.1977(4) 1.0874(3) 0.4586(3) 0.0394(3) Uani 0.515(3) 1 d D . P A 2
F2A F 1.2925(2) 0.9971(2) 0.4770(2) 0.0394(3) Uani 0.515(3) 1 d D . P A 2
F3A F 1.2509(3) 1.0689(2) 0.5861(2) 0.0394(3) Uani 0.515(3) 1 d D . P A 2
F10A F 0.3900(4) 0.2803(4) -0.0237(4) 0.0342(3) Uani 0.286(4) 1 d D . P B 2
F11A F 0.5350(7) 0.3379(6) -0.0625(4) 0.0342(3) Uani 0.286(4) 1 d D . P B 2
F12A F 0.5520(7) 0.2691(5) 0.0395(4) 0.0342(3) Uani 0.286(4) 1 d D . P B 2
F10B F 0.4104(5) 0.2573(4) 0.0210(4) 0.0342(3) Uani 0.203(2) 1 d D . P B 3
F12B F 0.5679(7) 0.2761(6) 0.0256(6) 0.0342(3) Uani 0.203(2) 1 d D . P B 3
F11B F 0.4724(7) 0.3197(5) -0.0709(3) 0.0342(3) Uani 0.203(2) 1 d D . P B 3
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'
B B 0.0013 0.0007 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0280
1.00 -1.00 -1.00 0.0320
1.00 -1.00 1.00 0.1040
-1.00 1.00 -1.00 0.0200
-2.00 -1.00 0.00 0.0750
2.00 1.00 0.00 0.0970
0.00 -1.00 1.00 0.0880
0.00 1.00 -1.00 0.0810
0.00 0.00 -1.00 0.0220
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 C5 93.21(8) . . ?
C1 Fe1 C6 84.53(8) . . ?
C5 Fe1 C6 176.70(8) . . ?
C1 Fe1 P1 93.99(6) . . ?
C5 Fe1 P1 84.63(6) . . ?
C6 Fe1 P1 93.12(5) . . ?
C1 Fe1 S1 166.86(6) . . ?
C5 Fe1 S1 99.84(6) . . ?
C6 Fe1 S1 82.50(5) . . ?
P1 Fe1 S1 88.786(17) . . ?
C1 Fe1 S2 89.00(6) . . ?
C5 Fe1 S2 101.17(6) . . ?
C6 Fe1 S2 81.23(5) . . ?
P1 Fe1 S2 173.341(19) . . ?
S1 Fe1 S2 86.994(17) . . ?
C1 Fe1 Fe2 130.91(6) . . ?
C5 Fe1 Fe2 68.57(6) . . ?
C6 Fe1 Fe2 114.74(5) . . ?
P1 Fe1 Fe2 126.917(15) . . ?
S1 Fe1 Fe2 54.452(13) . . ?
S2 Fe1 Fe2 53.679(13) . . ?
C10 Fe2 C9 94.01(9) . . ?
C10 Fe2 S2 98.43(7) . . ?
C9 Fe2 S2 167.54(6) . . ?
C10 Fe2 S1 100.35(7) . . ?
C9 Fe2 S1 89.08(6) . . ?
S2 Fe2 S1 89.493(17) . . ?
C10 Fe2 P2 94.81(7) . . ?
C9 Fe2 P2 91.26(6) . . ?
S2 Fe2 P2 86.900(18) . . ?
S1 Fe2 P2 164.77(2) . . ?
C10 Fe2 Fe1 141.16(7) . . ?
C9 Fe2 Fe1 113.23(6) . . ?
S2 Fe2 Fe1 56.428(13) . . ?
S1 Fe2 Fe1 55.380(13) . . ?
P2 Fe2 Fe1 110.933(16) . . ?
C7 S1 Fe2 112.67(6) . . ?
C7 S1 Fe1 98.89(6) . . ?
Fe2 S1 Fe1 70.168(14) . . ?
C8 S2 Fe2 112.98(7) . . ?
C8 S2 Fe1 98.97(6) . . ?
Fe2 S2 Fe1 69.893(14) . . ?
C2 P1 C4 102.75(10) . . ?
C2 P1 C3 104.04(9) . . ?
C4 P1 C3 102.36(11) . . ?
C2 P1 Fe1 117.92(6) . . ?
C4 P1 Fe1 114.90(7) . . ?
C3 P1 Fe1 113.04(7) . . ?
C13 P2 C11 104.76(12) . . ?
C13 P2 C12 102.69(10) . . ?
C11 P2 C12 102.86(12) . . ?
C13 P2 Fe2 115.54(8) . . ?
C11 P2 Fe2 112.82(9) . . ?
C12 P2 Fe2 116.60(7) . . ?
C7 N1 C8 113.67(16) . . ?
C7 N1 C6 111.00(15) . . ?
C8 N1 C6 111.00(15) . . ?
O1 C1 Fe1 177.95(19) . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 Fe1 167.83(16) . . ?
N1 C6 Fe1 105.03(11) . . ?
N1 C6 H6A 110.7 . . ?
Fe1 C6 H6A 110.7 . . ?
N1 C6 H6B 110.7 . . ?
Fe1 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
N1 C7 S1 111.31(12) . . ?
N1 C7 H7A 109.4 . . ?
S1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
S1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 S2 110.77(12) . . ?
N1 C8 H8A 109.5 . . ?
S2 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
S2 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O3 C9 Fe2 178.46(18) . . ?
O4 C10 Fe2 178.0(2) . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 115.77(15) . . ?
C15 C14 B1 121.97(14) . . ?
C19 C14 B1 122.10(14) . . ?
C16 C15 C14 121.91(15) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 121.40(16) . . ?
C17 C16 C20 119.07(16) . . ?
C15 C16 C20 119.50(16) . . ?
C16 C17 C18 117.61(16) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 121.07(15) . . ?
C19 C18 C21 120.73(16) . . ?
C17 C18 C21 118.19(15) . . ?
C18 C19 C14 122.21(15) . . ?
C18 C19 H19 118.9 . . ?
C14 C19 H19 118.9 . . ?
F1A C20 F3A 110.4(2) . . ?
F2 C20 F1 108.3(3) . . ?
F2 C20 F3 107.3(2) . . ?
F1 C20 F3 102.6(2) . . ?
F1A C20 F2A 104.0(2) . . ?
F3A C20 F2A 104.7(2) . . ?
F2 C20 C16 114.9(2) . . ?
F1A C20 C16 113.7(2) . . ?
F3A C20 C16 114.56(19) . . ?
F1 C20 C16 112.4(2) . . ?
F3 C20 C16 110.60(19) . . ?
F2A C20 C16 108.55(19) . . ?
F4 C21 F5 105.44(15) . . ?
F4 C21 F6 105.83(15) . . ?
F5 C21 F6 106.72(16) . . ?
F4 C21 C18 112.96(16) . . ?
F5 C21 C18 112.25(15) . . ?
F6 C21 C18 113.05(15) . . ?
C23 C22 C27 115.59(15) . . ?
C23 C22 B1 122.16(14) . . ?
C27 C22 B1 122.16(14) . . ?
C24 C23 C22 122.12(15) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 121.31(16) . . ?
C25 C24 C28 120.59(16) . . ?
C23 C24 C28 118.09(16) . . ?
C24 C25 C26 117.35(16) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C27 C26 C25 121.37(16) . . ?
C27 C26 C29 118.77(16) . . ?
C25 C26 C29 119.81(16) . . ?
C26 C27 C22 122.21(16) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
F7 C28 F9 107.25(15) . . ?
F7 C28 F8 105.47(16) . . ?
F9 C28 F8 105.59(15) . . ?
F7 C28 C24 113.15(15) . . ?
F9 C28 C24 113.36(16) . . ?
F8 C28 C24 111.43(14) . . ?
F12 C29 F10 110.7(2) . . ?
F10A C29 F11A 106.8(4) . . ?
F12 C29 F11 107.5(2) . . ?
F10 C29 F11 99.2(2) . . ?
F11B C29 F12B 109.0(5) . . ?
F10A C29 F12A 110.9(4) . . ?
F11A C29 F12A 102.0(4) . . ?
F11B C29 F10B 107.9(4) . . ?
F12B C29 F10B 91.7(4) . . ?
F11B C29 C26 122.5(3) . . ?
F12 C29 C26 115.8(2) . . ?
F10A C29 C26 115.4(3) . . ?
F10 C29 C26 111.05(18) . . ?
F11A C29 C26 112.2(4) . . ?
F11 C29 C26 111.3(2) . . ?
F12B C29 C26 111.3(4) . . ?
F12A C29 C26 108.7(3) . . ?
F10B C29 C26 109.9(3) . . ?
C35 C30 C31 115.57(14) . . ?
C35 C30 B1 124.08(14) . . ?
C31 C30 B1 120.32(14) . . ?
C32 C31 C30 122.33(15) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 121.04(15) . . ?
C31 C32 C36 119.87(15) . . ?
C33 C32 C36 119.03(15) . . ?
C34 C33 C32 117.51(15) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C33 C34 C35 121.32(15) . . ?
C33 C34 C37 119.95(15) . . ?
C35 C34 C37 118.72(15) . . ?
C34 C35 C30 122.09(15) . . ?
C34 C35 H35 119.0 . . ?
C30 C35 H35 119.0 . . ?
F13 C36 F15 107.10(15) . . ?
F13 C36 F14 106.57(15) . . ?
F15 C36 F14 105.64(15) . . ?
F13 C36 C32 112.45(15) . . ?
F15 C36 C32 112.59(14) . . ?
F14 C36 C32 112.04(14) . . ?
F16 C37 F18 106.39(16) . . ?
F16 C37 F17 106.48(15) . . ?
F18 C37 F17 106.06(16) . . ?
F16 C37 C34 113.53(15) . . ?
F18 C37 C34 112.48(14) . . ?
F17 C37 C34 111.40(15) . . ?
C39 C38 C43 115.72(14) . . ?
C39 C38 B1 123.64(14) . . ?
C43 C38 B1 120.35(14) . . ?
C40 C39 C38 122.10(15) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C41 C40 C39 121.06(15) . . ?
C41 C40 C44 120.05(15) . . ?
C39 C40 C44 118.85(15) . . ?
C40 C41 C42 117.77(15) . . ?
C40 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
C43 C42 C41 121.16(15) . . ?
C43 C42 C45 121.44(16) . . ?
C41 C42 C45 117.40(15) . . ?
C42 C43 C38 122.04(15) . . ?
C42 C43 H43 119.0 . . ?
C38 C43 H43 119.0 . . ?
F20 C44 F21 106.41(17) . . ?
F20 C44 F19 106.00(16) . . ?
F21 C44 F19 106.15(15) . . ?
F20 C44 C40 112.00(15) . . ?
F21 C44 C40 113.29(16) . . ?
F19 C44 C40 112.46(15) . . ?
F23 C45 F24 106.75(18) . . ?
F23 C45 F22 106.14(19) . . ?
F24 C45 F22 105.88(18) . . ?
F23 C45 C42 112.49(19) . . ?
F24 C45 C42 113.65(16) . . ?
F22 C45 C42 111.41(17) . . ?
C22 B1 C38 104.89(12) . . ?
C22 B1 C30 110.31(13) . . ?
C38 B1 C30 113.29(13) . . ?
C22 B1 C14 111.76(13) . . ?
C38 B1 C14 111.29(13) . . ?
C30 B1 C14 105.45(12) . . ?
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 1.7802(18) . ?
Fe1 C5 1.7960(18) . ?
Fe1 C6 2.1685(17) . ?
Fe1 P1 2.2523(5) . ?
Fe1 S1 2.2688(5) . ?
Fe1 S2 2.3011(5) . ?
Fe1 Fe2 2.5934(3) . ?
Fe2 C10 1.759(2) . ?
Fe2 C9 1.8053(19) . ?
Fe2 S2 2.2252(5) . ?
Fe2 S1 2.2431(5) . ?
Fe2 P2 2.2758(5) . ?
S1 C7 1.8668(19) . ?
S2 C8 1.8665(19) . ?
P1 C2 1.8108(19) . ?
P1 C4 1.813(2) . ?
P1 C3 1.8165(19) . ?
P2 C13 1.809(2) . ?
P2 C11 1.811(2) . ?
P2 C12 1.820(2) . ?
O1 C1 1.139(2) . ?
O2 C5 1.153(2) . ?
O3 C9 1.134(2) . ?
O4 C10 1.145(3) . ?
N1 C7 1.431(3) . ?
N1 C8 1.432(2) . ?
N1 C6 1.441(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F4 C21 1.336(2) . ?
F5 C21 1.340(2) . ?
F6 C21 1.341(2) . ?
F7 C28 1.331(2) . ?
F8 C28 1.355(2) . ?
F9 C28 1.336(2) . ?
F13 C36 1.330(2) . ?
F14 C36 1.342(2) . ?
F15 C36 1.339(2) . ?
F16 C37 1.335(2) . ?
F17 C37 1.341(2) . ?
F18 C37 1.341(2) . ?
F19 C44 1.344(2) . ?
F20 C44 1.338(2) . ?
F21 C44 1.339(2) . ?
F22 C45 1.346(3) . ?
F23 C45 1.327(3) . ?
F24 C45 1.331(2) . ?
C14 C15 1.403(2) . ?
C14 C19 1.405(2) . ?
C14 B1 1.640(2) . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(2) . ?
C16 C20 1.502(2) . ?
C17 C18 1.391(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 C21 1.497(2) . ?
C19 H19 0.9500 . ?
C20 F2 1.281(4) . ?
C20 F1A 1.306(5) . ?
C20 F3A 1.319(3) . ?
C20 F1 1.355(5) . ?
C20 F3 1.395(4) . ?
C20 F2A 1.419(4) . ?
C22 C23 1.401(2) . ?
C22 C27 1.404(2) . ?
C22 B1 1.638(2) . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 C28 1.495(2) . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(2) . ?
C26 C29 1.497(2) . ?
C27 H27 0.9500 . ?
C29 F11B 1.232(5) . ?
C29 F12 1.266(3) . ?
C29 F10A 1.322(4) . ?
C29 F10 1.374(3) . ?
C29 F11A 1.378(6) . ?
C29 F11 1.389(4) . ?
C29 F12B 1.396(6) . ?
C29 F12A 1.399(5) . ?
C29 F10B 1.428(5) . ?
C30 C35 1.399(2) . ?
C30 C31 1.408(2) . ?
C30 B1 1.639(2) . ?
C31 C32 1.388(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(2) . ?
C32 C36 1.501(2) . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(2) . ?
C34 C37 1.494(2) . ?
C35 H35 0.9500 . ?
C38 C39 1.399(2) . ?
C38 C43 1.407(2) . ?
C38 B1 1.639(2) . ?
C39 C40 1.397(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(2) . ?
C40 C44 1.496(2) . ?
C41 C42 1.391(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(2) . ?
C42 C45 1.493(2) . ?
C43 H43 0.9500 . ?
