#------------------------------------------------------------------------------
#$Date: 2021-11-17 01:20:55 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565267.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_1565267
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
; 
C31 H39 Fe2 N O4 P3 S2, B F4, 0.93(C4 H10 O), 0.07(C H2 Cl2) 
;
_chemical_formula_sum            'C34.79 H48.44 B Cl0.14 F4 Fe2 N O4.93 P3 S2'
_chemical_formula_weight         920.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 101.5008(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5415(3)
_cell_length_b                   17.0231(4)
_cell_length_c                   18.4766(4)
_cell_measurement_reflns_used    26830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.39
_cell_volume                     4173.68(16)
_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  ed15Ls
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60739
_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         27.500
_diffrn_reflns_theta_min         2.089
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7005
_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    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_id                ed15Ls
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 1 -2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9573
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0317
_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)+(0.0168P)²+5.8109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8432
_reflns_number_total             9573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05803g2.cif
_cod_data_source_block           ed15Ls
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565267
_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   0.812
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.80222(2) 0.20003(2) 0.85515(2) 0.01603(7) Uani 1 1 d . . . . .
Fe2 Fe 0.72458(2) 0.21932(2) 0.97003(2) 0.01552(7) Uani 1 1 d . . . . .
S1 S 0.78196(4) 0.31748(3) 0.90691(3) 0.01661(10) Uani 1 1 d . . . . .
S2 S 0.63851(4) 0.18230(3) 0.85826(3) 0.01712(10) Uani 1 1 d . . . . .
P1 P 0.96982(4) 0.20732(3) 0.88700(3) 0.02114(11) Uani 1 1 d . . . . .
P2 P 0.70355(4) 0.09913(3) 1.01323(3) 0.01895(11) Uani 1 1 d . . . . .
P3 P 0.42521(4) 0.43573(3) 0.82966(3) 0.01663(10) Uani 1 1 d . . . . .
F1 F 0.42466(12) 0.32189(13) 0.45313(10) 0.0576(5) Uani 1 1 d . . . . .
F2 F 0.32962(12) 0.26182(8) 0.35424(8) 0.0341(3) Uani 1 1 d . . . . .
F3 F 0.27481(14) 0.37311(9) 0.40019(11) 0.0519(4) Uani 1 1 d . . . . .
F4 F 0.27946(13) 0.25994(9) 0.46418(9) 0.0433(4) Uani 1 1 d . . . . .
O1 O 0.78316(14) 0.24270(11) 0.69997(9) 0.0371(4) Uani 1 1 d . . . . .
O2 O 0.82803(14) 0.03077(10) 0.84372(11) 0.0369(4) Uani 1 1 d . . . . .
O3 O 0.58634(13) 0.29393(10) 1.05244(9) 0.0309(4) Uani 1 1 d . . . . .
O4 O 0.90999(12) 0.23282(10) 1.08076(9) 0.0278(3) Uani 1 1 d . . . . .
N1 N 0.57897(13) 0.34076(10) 0.83473(10) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.79293(16) 0.22621(13) 0.76141(12) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.81747(16) 0.09756(13) 0.84873(12) 0.0238(4) Uani 1 1 d . . . . .
C3 C 0.63865(16) 0.26442(12) 1.01886(12) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.83631(16) 0.22730(12) 1.03747(12) 0.0206(4) Uani 1 1 d . . . . .
C5 C 0.67943(15) 0.37192(12) 0.84578(12) 0.0209(4) Uani 1 1 d . . . . .
H5A H 0.677847 0.425743 0.865801 0.025 Uiso 1 1 calc R U . . .
H5B H 0.697828 0.376707 0.796725 0.025 Uiso 1 1 calc R U . . .
C6 C 0.56505(16) 0.26198(12) 0.80540(12) 0.0208(4) Uani 1 1 d . . . . .
H6A H 0.580948 0.262471 0.755370 0.025 Uiso 1 1 calc R U . . .
H6B H 0.492744 0.248624 0.799579 0.025 Uiso 1 1 calc R U . . .
C7 C 1.02748(17) 0.29870(14) 0.92526(14) 0.0303(5) Uani 1 1 d . . . . .
H7A H 1.100939 0.294457 0.932154 0.045 Uiso 1 1 calc R U . . .
H7B H 1.008814 0.308897 0.972983 0.045 Uiso 1 1 calc R U . . .
H7C H 1.003754 0.341985 0.891253 0.045 Uiso 1 1 calc R U . . .
C8 C 1.03139(18) 0.18963(16) 0.80951(14) 0.0326(5) Uani 1 1 d . . . . .
H8A H 1.013575 0.137114 0.789341 0.049 Uiso 1 1 calc R U . . .
H8B H 1.104612 0.193151 0.826343 0.049 Uiso 1 1 calc R U . . .
H8C H 1.009153 0.229100 0.771103 0.049 Uiso 1 1 calc R U . . .
C9 C 1.03246(17) 0.13577(15) 0.95406(14) 0.0303(5) Uani 1 1 d . . . . .
H9A H 1.012617 0.082622 0.936592 0.045 Uiso 1 1 calc R U . . .
H9B H 1.012806 0.144723 1.001646 0.045 Uiso 1 1 calc R U . . .
H9C H 1.105652 0.141484 0.960015 0.045 Uiso 1 1 calc R U . . .
C10 C 0.61886(19) 0.03073(13) 0.95607(13) 0.0282(5) Uani 1 1 d . . . . .
H10A H 0.551668 0.054260 0.942443 0.042 Uiso 1 1 calc R U . . .
H10B H 0.614777 -0.017918 0.983688 0.042 Uiso 1 1 calc R U . . .
H10C H 0.644468 0.018955 0.911260 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6525(2) 0.09855(15) 1.09740(13) 0.0315(5) Uani 1 1 d . . . . .
H11A H 0.583885 0.119866 1.086820 0.047 Uiso 1 1 calc R U . . .
H11B H 0.695045 0.130924 1.135076 0.047 Uiso 1 1 calc R U . . .
H11C H 0.651078 0.044547 1.115549 0.047 Uiso 1 1 calc R U . . .
C12 C 0.81653(18) 0.03985(14) 1.03964(15) 0.0310(5) Uani 1 1 d . . . . .
H12A H 0.843668 0.027304 0.995647 0.046 Uiso 1 1 calc R U . . .
H12B H 0.799917 -0.008911 1.062748 0.046 Uiso 1 1 calc R U . . .
H12C H 0.866974 0.069190 1.074767 0.046 Uiso 1 1 calc R U . . .
C13 C 0.51376(15) 0.36561(12) 0.88379(11) 0.0186(4) Uani 1 1 d . . . . .
H13A H 0.553302 0.391160 0.928435 0.022 Uiso 1 1 calc R U . . .
H13B H 0.477181 0.320190 0.899173 0.022 Uiso 1 1 calc R U . . .
C14 C 0.50068(15) 0.51797(12) 0.81251(12) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.54078(18) 0.56573(13) 0.87277(12) 0.0256(5) Uani 1 1 d . . . . .
H15 H 0.524607 0.555874 0.919668 0.031 Uiso 1 1 calc R U . . .
C16 C 0.60402(18) 0.62736(13) 0.86409(13) 0.0274(5) Uani 1 1 d . . . . .
H16 H 0.630629 0.660188 0.904907 0.033 Uiso 1 1 calc R U . . .
C17 C 0.62859(16) 0.64123(13) 0.79587(13) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.672688 0.683171 0.790170 0.029 Uiso 1 1 calc R U . . .
C18 C 0.58899(18) 0.59407(13) 0.73599(13) 0.0262(5) Uani 1 1 d . . . . .
H18 H 0.606310 0.603498 0.689396 0.031 Uiso 1 1 calc R U . . .
C19 C 0.52404(17) 0.53306(13) 0.74401(12) 0.0235(4) Uani 1 1 d . . . . .
H19 H 0.495560 0.501614 0.702618 0.028 Uiso 1 1 calc R U . . .
C20 C 0.33447(15) 0.47038(12) 0.88079(11) 0.0194(4) Uani 1 1 d . . . . .
C21 C 0.28807(18) 0.54336(14) 0.86294(14) 0.0297(5) Uani 1 1 d . . . . .
H21 H 0.307087 0.575299 0.825823 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2143(2) 0.56857(15) 0.89984(16) 0.0367(6) Uani 1 1 d . . . . .
H22 H 0.181910 0.617680 0.887572 0.044 Uiso 1 1 calc R U . . .
C23 C 0.18767(18) 0.52258(15) 0.95431(14) 0.0329(5) Uani 1 1 d . . . . .
H23 H 0.137560 0.540461 0.979806 0.040 Uiso 1 1 calc R U . . .
C24 C 0.23335(19) 0.45068(16) 0.97208(14) 0.0328(5) Uani 1 1 d . . . . .
H24 H 0.214542 0.419401 1.009709 0.039 Uiso 1 1 calc R U . . .
C25 C 0.30682(18) 0.42387(14) 0.93508(13) 0.0274(5) Uani 1 1 d . . . . .
H25 H 0.337751 0.374164 0.946908 0.033 Uiso 1 1 calc R U . . .
C26 C 0.36130(16) 0.38967(12) 0.74596(11) 0.0193(4) Uani 1 1 d . . . . .
C27 C 0.41212(17) 0.36728(12) 0.68992(12) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.482634 0.375852 0.696105 0.026 Uiso 1 1 calc R U . . .
C28 C 0.35997(18) 0.33285(12) 0.62585(12) 0.0255(5) Uani 1 1 d . . . . .
H28 H 0.394253 0.318659 0.587657 0.031 Uiso 1 1 calc R U . . .
C29 C 0.25702(19) 0.31904(13) 0.61752(13) 0.0283(5) Uani 1 1 d . . . . .
H29 H 0.221007 0.295874 0.573286 0.034 Uiso 1 1 calc R U . . .
C30 C 0.20668(18) 0.33885(14) 0.67328(13) 0.0285(5) Uani 1 1 d . . . . .
H30 H 0.136833 0.327681 0.667741 0.034 Uiso 1 1 calc R U . . .
C31 C 0.25804(17) 0.37503(13) 0.73736(12) 0.0238(4) Uani 1 1 d . . . . .
H31 H 0.223117 0.389695 0.775052 0.029 Uiso 1 1 calc R U . . .
O5 O 0.94398(14) 0.51258(12) 0.80509(11) 0.0346(5) Uani 0.930(3) 1 d . U P A 1
C32 C 0.9901(2) 0.41163(18) 0.73022(18) 0.0411(7) Uani 0.930(3) 1 d . U P A 1
H32A H 0.963846 0.366611 0.699242 0.062 Uiso 0.930(3) 1 calc R U P A 1
H32B H 1.039876 0.393374 0.772901 0.062 Uiso 0.930(3) 1 calc R U P A 1
H32C H 1.022161 0.448608 0.701389 0.062 Uiso 0.930(3) 1 calc R U P A 1
C33 C 0.9053(2) 0.45183(18) 0.75642(16) 0.0359(6) Uani 0.930(3) 1 d . U P A 1
H33A H 0.857094 0.473546 0.713695 0.043 Uiso 0.930(3) 1 calc R U P A 1
H33B H 0.868909 0.413560 0.781856 0.043 Uiso 0.930(3) 1 calc R U P A 1
C34 C 0.8675(2) 0.55775(19) 0.82638(19) 0.0391(7) Uani 0.930(3) 1 d . U P A 1
H34A H 0.824280 0.523733 0.850499 0.047 Uiso 0.930(3) 1 calc R U P A 1
H34B H 0.824794 0.582055 0.782333 0.047 Uiso 0.930(3) 1 calc R U P A 1
C35 C 0.9143(3) 0.6196(2) 0.8783(2) 0.0391(8) Uani 0.930(3) 1 d . U P A 1
H35A H 0.958082 0.652314 0.854435 0.059 Uiso 0.930(3) 1 calc R U P A 1
H35B H 0.954280 0.595122 0.922566 0.059 Uiso 0.930(3) 1 calc R U P A 1
H35C H 0.861452 0.652278 0.892140 0.059 Uiso 0.930(3) 1 calc R U P A 1
Cl1 Cl 0.9726(12) 0.4753(8) 0.7553(7) 0.071(4) Uani 0.070(3) 1 d G U P A 2
Cl2 Cl 0.9101(11) 0.5852(9) 0.8599(7) 0.056(3) Uani 0.070(3) 1 d G U P A 2
C36 C 0.8713(9) 0.523(2) 0.7833(16) 0.044(3) Uani 0.070(3) 1 d G U P A 2
H36A H 0.834277 0.554827 0.741530 0.053 Uiso 0.070(3) 1 calc R U P A 2
H36B H 0.824261 0.483349 0.795812 0.053 Uiso 0.070(3) 1 calc R U P A 2
B1 B 0.32728(19) 0.30434(15) 0.41841(14) 0.0243(5) 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0400
1.00 0.00 0.00 0.0330
-2.00 -1.00 0.00 0.0360
0.00 0.00 -1.00 0.0920
1.00 1.00 0.00 0.0620
-1.00 -1.00 2.00 0.0970
1.00 2.00 2.00 0.1040
-1.00 -2.00 0.00 0.0420
1.00 -2.00 0.00 0.0380
-1.00 2.00 0.00 0.0710
-2.00 1.00 1.00 0.0570
-1.00 1.00 -1.00 0.0730
-1.00 2.00 2.00 0.0970
1.00 1.00 -2.00 0.0990
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 99.78(10) . . ?
C2 Fe1 P1 86.92(7) . . ?
C1 Fe1 P1 96.56(7) . . ?
C2 Fe1 S2 89.90(7) . . ?
C1 Fe1 S2 100.41(7) . . ?
P1 Fe1 S2 163.02(2) . . ?
C2 Fe1 S1 158.56(8) . . ?
C1 Fe1 S1 101.58(7) . . ?
P1 Fe1 S1 92.42(2) . . ?
S2 Fe1 S1 84.51(2) . . ?
C2 Fe1 Fe2 104.75(7) . . ?
C1 Fe1 Fe2 144.63(7) . . ?
P1 Fe1 Fe2 109.700(19) . . ?
S2 Fe1 Fe2 55.155(15) . . ?
S1 Fe1 Fe2 55.431(15) . . ?
C4 Fe2 C3 99.44(10) . . ?
C4 Fe2 P2 88.31(7) . . ?
C3 Fe2 P2 94.07(7) . . ?
C4 Fe2 S2 152.24(7) . . ?
C3 Fe2 S2 108.32(7) . . ?
P2 Fe2 S2 89.53(2) . . ?
C4 Fe2 S1 88.45(7) . . ?
C3 Fe2 S1 105.60(7) . . ?
P2 Fe2 S1 160.33(2) . . ?
S2 Fe2 S1 84.38(2) . . ?
C4 Fe2 Fe1 99.13(7) . . ?
C3 Fe2 Fe1 152.73(7) . . ?
P2 Fe2 Fe1 106.269(18) . . ?
S2 Fe2 Fe1 55.151(15) . . ?
S1 Fe2 Fe1 55.224(15) . . ?
C5 S1 Fe1 108.92(7) . . ?
C5 S1 Fe2 113.01(7) . . ?
Fe1 S1 Fe2 69.345(17) . . ?
C6 S2 Fe1 108.56(7) . . ?
C6 S2 Fe2 113.98(7) . . ?
Fe1 S2 Fe2 69.695(17) . . ?
C7 P1 C8 102.64(12) . . ?
C7 P1 C9 101.65(12) . . ?
C8 P1 C9 101.55(12) . . ?
C7 P1 Fe1 119.02(8) . . ?
C8 P1 Fe1 112.63(8) . . ?
C9 P1 Fe1 116.95(8) . . ?
C12 P2 C10 101.55(12) . . ?
C12 P2 C11 102.14(12) . . ?
C10 P2 C11 100.92(12) . . ?
C12 P2 Fe2 116.36(8) . . ?
C10 P2 Fe2 119.31(8) . . ?
C11 P2 Fe2 113.99(8) . . ?
C20 P3 C26 109.54(10) . . ?
C20 P3 C14 108.06(10) . . ?
C26 P3 C14 112.43(10) . . ?
C20 P3 C13 111.59(10) . . ?
C26 P3 C13 109.58(9) . . ?
C14 P3 C13 105.61(9) . . ?
C5 N1 C6 116.43(17) . . ?
C5 N1 C13 118.77(17) . . ?
C6 N1 C13 117.11(17) . . ?
O1 C1 Fe1 177.5(2) . . ?
O2 C2 Fe1 179.1(2) . . ?
O3 C3 Fe2 177.4(2) . . ?
O4 C4 Fe2 179.0(2) . . ?
N1 C5 S1 118.36(14) . . ?
N1 C5 H5A 107.7 . . ?
S1 C5 H5A 107.7 . . ?
N1 C5 H5B 107.7 . . ?
S1 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
N1 C6 S2 117.92(14) . . ?
N1 C6 H6A 107.8 . . ?
S2 C6 H6A 107.8 . . ?
N1 C6 H6B 107.8 . . ?
S2 C6 H6B 107.8 . . ?
H6A C6 H6B 107.2 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 . . ?
N1 C13 P3 105.17(13) . . ?
N1 C13 H13A 110.7 . . ?
P3 C13 H13A 110.7 . . ?
N1 C13 H13B 110.7 . . ?
P3 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C19 C14 C15 119.7(2) . . ?
C19 C14 P3 123.05(16) . . ?
C15 C14 P3 117.16(16) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C25 C20 C21 120.2(2) . . ?
C25 C20 P3 120.37(17) . . ?
C21 C20 P3 119.33(17) . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 119.4(2) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C31 C26 C27 119.6(2) . . ?
C31 C26 P3 118.38(16) . . ?
C27 C26 P3 122.04(16) . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 119.6(2) . . ?
C30 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
C33 O5 C34 112.4(2) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 C32 109.4(2) . . ?
O5 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O5 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O5 C34 C35 109.0(3) . . ?
O5 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
O5 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl2 C36 Cl1 112.9 . . ?
Cl2 C36 H36A 109.0 . . ?
Cl1 C36 H36A 109.0 . . ?
Cl2 C36 H36B 109.0 . . ?
Cl1 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
F3 B1 F1 109.2(2) . . ?
F3 B1 F4 109.4(2) . . ?
F1 B1 F4 110.7(2) . . ?
F3 B1 F2 109.4(2) . . ?
F1 B1 F2 109.03(19) . . ?
F4 B1 F2 109.14(19) . . ?
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 1.763(2) . ?
Fe1 C1 1.769(2) . ?
Fe1 P1 2.2316(6) . ?
Fe1 S2 2.2494(6) . ?
Fe1 S1 2.2565(5) . ?
Fe1 Fe2 2.5706(4) . ?
Fe2 C4 1.763(2) . ?
Fe2 C3 1.782(2) . ?
Fe2 P2 2.2350(6) . ?
Fe2 S2 2.2495(6) . ?
Fe2 S1 2.2622(6) . ?
S1 C5 1.854(2) . ?
S2 C6 1.843(2) . ?
P1 C7 1.819(2) . ?
P1 C8 1.820(2) . ?
P1 C9 1.822(2) . ?
P2 C12 1.816(2) . ?
P2 C10 1.818(2) . ?
P2 C11 1.824(2) . ?
P3 C20 1.793(2) . ?
P3 C26 1.795(2) . ?
P3 C14 1.798(2) . ?
P3 C13 1.840(2) . ?
F1 B1 1.379(3) . ?
F2 B1 1.395(3) . ?
F3 B1 1.376(3) . ?
F4 B1 1.387(3) . ?
O1 C1 1.151(3) . ?
O2 C2 1.152(3) . ?
O3 C3 1.146(3) . ?
O4 C4 1.152(3) . ?
N1 C5 1.436(3) . ?
N1 C6 1.445(3) . ?
N1 C13 1.449(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.388(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.387(3) . ?
C20 C21 1.402(3) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.398(3) . ?
C26 C27 1.405(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
O5 C33 1.402(3) . ?
O5 C34 1.408(3) . ?
C32 C33 1.498(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.478(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Cl1 C36 1.7602 . ?
Cl2 C36 1.7602 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
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
C6 N1 C5 S1 -57.7(2) . . . . ?
C13 N1 C5 S1 90.9(2) . . . . ?
Fe1 S1 C5 N1 65.16(17) . . . . ?
Fe2 S1 C5 N1 -9.80(19) . . . . ?
C5 N1 C6 S2 59.0(2) . . . . ?
C13 N1 C6 S2 -90.1(2) . . . . ?
Fe1 S2 C6 N1 -67.58(17) . . . . ?
Fe2 S2 C6 N1 7.87(19) . . . . ?
C5 N1 C13 P3 104.23(17) . . . . ?
C6 N1 C13 P3 -107.40(17) . . . . ?
C20 P3 C13 N1 177.76(13) . . . . ?
C26 P3 C13 N1 56.26(16) . . . . ?
C14 P3 C13 N1 -65.06(15) . . . . ?
C20 P3 C14 C19 -134.17(18) . . . . ?
C26 P3 C14 C19 -13.2(2) . . . . ?
C13 P3 C14 C19 106.30(19) . . . . ?
C20 P3 C14 C15 49.04(19) . . . . ?
C26 P3 C14 C15 170.06(16) . . . . ?
C13 P3 C14 C15 -70.49(18) . . . . ?
C19 C14 C15 C16 -0.5(3) . . . . ?
P3 C14 C15 C16 176.44(18) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C14 -1.6(3) . . . . ?
C15 C14 C19 C18 1.6(3) . . . . ?
P3 C14 C19 C18 -175.06(17) . . . . ?
C26 P3 C20 C25 93.63(19) . . . . ?
C14 P3 C20 C25 -143.58(18) . . . . ?
C13 P3 C20 C25 -27.9(2) . . . . ?
C26 P3 C20 C21 -83.3(2) . . . . ?
C14 P3 C20 C21 39.5(2) . . . . ?
C13 P3 C20 C21 155.18(18) . . . . ?
C25 C20 C21 C22 -0.1(4) . . . . ?
P3 C20 C21 C22 176.8(2) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C21 C20 C25 C24 -0.6(3) . . . . ?
P3 C20 C25 C24 -177.50(18) . . . . ?
C23 C24 C25 C20 0.7(4) . . . . ?
C20 P3 C26 C31 -10.34(19) . . . . ?
C14 P3 C26 C31 -130.50(17) . . . . ?
C13 P3 C26 C31 112.38(17) . . . . ?
C20 P3 C26 C27 170.50(17) . . . . ?
C14 P3 C26 C27 50.34(19) . . . . ?
C13 P3 C26 C27 -66.77(19) . . . . ?
C31 C26 C27 C28 1.7(3) . . . . ?
P3 C26 C27 C28 -179.18(16) . . . . ?
C26 C27 C28 C29 -1.2(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C31 2.0(3) . . . . ?
C29 C30 C31 C26 -1.5(3) . . . . ?
C27 C26 C31 C30 -0.3(3) . . . . ?
P3 C26 C31 C30 -179.51(17) . . . . ?
C34 O5 C33 C32 174.3(3) . . . . ?
C33 O5 C34 C35 179.2(3) . . . . ?
