#------------------------------------------------------------------------------
#$Date: 2021-11-17 01:20:55 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565269.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_1565269
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         'C27 H21 Fe2 N3 O4 P S2, C8 H20 N'
_chemical_formula_sum            'C35 H41 Fe2 N4 O4 P S2'
_chemical_formula_weight         788.51
_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                 110.0904(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8201(7)
_cell_length_b                   17.3607(7)
_cell_length_c                   13.5621(6)
_cell_measurement_reflns_used    29494
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.58
_cell_volume                     3719.3(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-7 (Bruker, 2019), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2019)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  ed82Ls
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            73436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.477
_diffrn_reflns_theta_min         1.983
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5933
_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    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_id                ed82Ls
_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 -4 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7636
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0600
_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)+18.8367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6670
_reflns_number_total             7636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05803g2.cif
_cod_data_source_block           ed82Ls
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565269
_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   0.658
_shelx_estimated_absorpt_t_max   0.949
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 0.21554(4) 0.54355(3) 0.68993(4) 0.02097(14) Uani 1 1 d . . . . .
Fe2 Fe 0.24258(4) 0.51155(4) 0.88042(4) 0.02326(15) Uani 1 1 d . . . . .
S1 S 0.32591(7) 0.47099(6) 0.79081(8) 0.0236(2) Uani 1 1 d . . . . .
S2 S 0.26314(7) 0.62923(6) 0.82445(8) 0.0256(2) Uani 1 1 d . . . . .
P1 P 0.25328(7) 0.58983(6) 0.55839(8) 0.0224(2) Uani 1 1 d . . . . .
O1 O 0.1266(2) 0.40470(18) 0.5898(2) 0.0342(8) Uani 1 1 d . . . . .
O2 O 0.0514(2) 0.6187(2) 0.6391(3) 0.0414(9) Uani 1 1 d . . . . .
O4 O 0.0841(3) 0.5592(3) 0.9049(3) 0.0571(12) Uani 1 1 d . . . . .
O5 O 0.3489(2) 0.5115(2) 1.1018(2) 0.0377(8) Uani 1 1 d . . . . .
N1 N 0.4307(2) 0.5847(2) 0.9071(3) 0.0308(9) Uani 1 1 d . . . . .
N4 N 0.1782(3) 0.3449(2) 0.8710(3) 0.0351(9) Uani 1 1 d . . . . .
C1 C 0.1636(3) 0.4591(2) 0.6288(3) 0.0249(9) Uani 1 1 d . . . . .
C2 C 0.1171(3) 0.5902(2) 0.6577(3) 0.0264(9) Uani 1 1 d . . . . .
C3 C 0.2028(3) 0.4069(3) 0.8742(3) 0.0294(10) Uani 1 1 d . . . . .
C4 C 0.1470(3) 0.5418(3) 0.8947(4) 0.0354(11) Uani 1 1 d . . . . .
C5 C 0.3079(3) 0.5111(3) 1.0140(3) 0.0271(9) Uani 1 1 d . . . . .
C6 C 0.4240(3) 0.5271(3) 0.8260(3) 0.0283(9) Uani 1 1 d . . . . .
H6A H 0.472872 0.491584 0.851240 0.034 Uiso 1 1 calc R U . . .
H6B H 0.426777 0.553331 0.762450 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3759(3) 0.6497(3) 0.8677(4) 0.0299(10) Uani 1 1 d . . . . .
H7A H 0.389104 0.672021 0.807924 0.036 Uiso 1 1 calc R U . . .
H7B H 0.388928 0.689367 0.923436 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5190(3) 0.6096(3) 0.9590(4) 0.0411(12) Uani 1 1 d D . . . .
H8A H 0.552954 0.564762 0.995315 0.049 Uiso 0.897(8) 1 calc DR U P A 1
H8B H 0.520770 0.648556 1.012992 0.049 Uiso 0.897(8) 1 calc DR U P A 1
H8C H 0.555111 0.567144 0.949672 0.049 Uiso 0.103(8) 1 calc DR U P A 2
H8D H 0.528267 0.612200 1.035085 0.049 Uiso 0.103(8) 1 calc DR U P A 2
C9 C 0.5585(4) 0.6428(4) 0.8854(5) 0.0450(16) Uani 0.897(8) 1 d D U P A 1
N2 N 0.5860(4) 0.6664(4) 0.8252(5) 0.0605(19) Uani 0.897(8) 1 d D U P A 1
C9A C 0.554(3) 0.682(2) 0.932(5) 0.051(6) Uani 0.103(8) 1 d D U P A 2
N2A N 0.568(3) 0.7372(13) 0.894(3) 0.060(7) Uani 0.103(8) 1 d D U P A 2
C10 C 0.3146(3) 0.6792(3) 0.5919(3) 0.0265(9) Uani 1 1 d . . . . .
C11 C 0.2751(3) 0.7431(3) 0.6194(4) 0.0331(11) Uani 1 1 d . . . . .
H11 H 0.217152 0.740292 0.613003 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3205(4) 0.8100(3) 0.6558(4) 0.0413(12) Uani 1 1 d . . . . .
H12 H 0.293619 0.853357 0.673454 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4057(4) 0.8136(3) 0.6664(4) 0.0472(14) Uani 1 1 d . . . . .
H13 H 0.436914 0.859395 0.691617 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4453(4) 0.7510(3) 0.6405(4) 0.0411(12) Uani 1 1 d . . . . .
H14 H 0.503532 0.753560 0.648303 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3989(3) 0.6838(3) 0.6027(4) 0.0329(10) Uani 1 1 d . . . . .
H15 H 0.425854 0.640786 0.584244 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1661(3) 0.6170(2) 0.4391(3) 0.0242(9) Uani 1 1 d . . . . .
C17 C 0.1713(3) 0.6810(3) 0.3786(4) 0.0310(10) Uani 1 1 d . . . . .
H17 H 0.219936 0.713234 0.401102 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1058(3) 0.6974(3) 0.2861(4) 0.0338(11) Uani 1 1 d . . . . .
H18 H 0.110264 0.740610 0.245220 0.041 Uiso 1 1 calc R U . . .
C19 C 0.0340(3) 0.6518(3) 0.2523(3) 0.0314(10) Uani 1 1 d . . . . .
H19 H -0.011097 0.664044 0.189441 0.038 Uiso 1 1 calc R U . . .
C20 C 0.0284(3) 0.5878(3) 0.3113(3) 0.0293(10) Uani 1 1 d . . . . .
H20 H -0.020080 0.555516 0.287971 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0937(3) 0.5710(3) 0.4041(3) 0.0263(9) Uani 1 1 d . . . . .
H21 H 0.089052 0.527608 0.444386 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3161(3) 0.5294(3) 0.5013(3) 0.0270(9) Uani 1 1 d . . . . .
C23 C 0.3423(3) 0.4565(3) 0.5415(4) 0.0328(10) Uani 1 1 d . . . . .
H23 H 0.330288 0.439023 0.601237 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3859(4) 0.4089(3) 0.4956(4) 0.0457(14) Uani 1 1 d . . . . .
H24 H 0.403636 0.359344 0.524407 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4035(3) 0.4329(4) 0.4089(4) 0.0480(15) Uani 1 1 d . . . . .
H25 H 0.432338 0.399680 0.376766 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3790(3) 0.5062(4) 0.3682(4) 0.0445(13) Uani 1 1 d . . . . .
H26 H 0.392318 0.523703 0.309386 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3351(3) 0.5534(3) 0.4137(3) 0.0355(11) Uani 1 1 d . . . . .
H27 H 0.317614 0.603039 0.384818 0.043 Uiso 1 1 calc R U . . .
N3 N 0.1387(3) 0.1569(3) 0.6590(4) 0.0276(11) Uani 0.759(4) 1 d D U P B 1
C28 C 0.1929(4) 0.2293(4) 0.6826(5) 0.0354(13) Uani 0.759(4) 1 d D U P B 1
H28A H 0.158290 0.272507 0.693323 0.042 Uiso 0.759(4) 1 calc R U P B 1
H28B H 0.240483 0.221538 0.749325 0.042 Uiso 0.759(4) 1 calc R U P B 1
C29 C 0.2286(5) 0.2522(4) 0.5991(6) 0.0397(16) Uani 0.759(4) 1 d D U P B 1
H29A H 0.182544 0.269005 0.536101 0.060 Uiso 0.759(4) 1 calc R U P B 1
H29B H 0.257583 0.208001 0.581732 0.060 Uiso 0.759(4) 1 calc R U P B 1
H29C H 0.268994 0.294526 0.625062 0.060 Uiso 0.759(4) 1 calc R U P B 1
C30 C 0.0696(4) 0.1618(4) 0.5516(4) 0.0313(13) Uani 0.759(4) 1 d D U P B 1
H30A H 0.096754 0.165992 0.497621 0.038 Uiso 0.759(4) 1 calc R U P B 1
H30B H 0.036860 0.113181 0.538638 0.038 Uiso 0.759(4) 1 calc R U P B 1
C31 C 0.0087(5) 0.2283(5) 0.5378(6) 0.0348(17) Uani 0.759(4) 1 d D U P B 1
H31A H -0.031379 0.228738 0.465509 0.052 Uiso 0.759(4) 1 calc R U P B 1
H31B H 0.040313 0.276871 0.552219 0.052 Uiso 0.759(4) 1 calc R U P B 1
H31C H -0.022451 0.222486 0.586581 0.052 Uiso 0.759(4) 1 calc R U P B 1
C32 C 0.0977(4) 0.1482(4) 0.7425(4) 0.0319(13) Uani 0.759(4) 1 d D U P B 1
H32A H 0.064448 0.195155 0.742691 0.038 Uiso 0.759(4) 1 calc R U P B 1
H32B H 0.057877 0.104186 0.723430 0.038 Uiso 0.759(4) 1 calc R U P B 1
C33 C 0.1604(5) 0.1352(5) 0.8523(5) 0.0353(17) Uani 0.759(4) 1 d D U P B 1
H33A H 0.198952 0.093253 0.850987 0.053 Uiso 0.759(4) 1 calc R U P B 1
H33B H 0.129678 0.121639 0.899534 0.053 Uiso 0.759(4) 1 calc R U P B 1
H33C H 0.192983 0.182474 0.877281 0.053 Uiso 0.759(4) 1 calc R U P B 1
C34 C 0.1941(4) 0.0876(3) 0.6575(5) 0.0336(13) Uani 0.759(4) 1 d D U P B 1
H34A H 0.246221 0.090356 0.720057 0.040 Uiso 0.759(4) 1 calc R U P B 1
H34B H 0.211148 0.091577 0.594724 0.040 Uiso 0.759(4) 1 calc R U P B 1
C35 C 0.1530(9) 0.0090(5) 0.6563(11) 0.037(3) Uani 0.759(4) 1 d D U P B 1
H35A H 0.098974 0.006821 0.597860 0.056 Uiso 0.759(4) 1 calc R U P B 1
H35B H 0.143017 0.001168 0.722642 0.056 Uiso 0.759(4) 1 calc R U P B 1
H35C H 0.190670 -0.031480 0.647566 0.056 Uiso 0.759(4) 1 calc R U P B 1
N3A N 0.1527(10) 0.1585(8) 0.6773(11) 0.032(2) Uani 0.241(4) 1 d D U P B 2
C28A C 0.2275(11) 0.1803(10) 0.6441(15) 0.035(3) Uani 0.241(4) 1 d D U P B 2
H28C H 0.271158 0.139664 0.668530 0.042 Uiso 0.241(4) 1 calc R U P B 2
H28D H 0.208273 0.181239 0.566471 0.042 Uiso 0.241(4) 1 calc R U P B 2
C29A C 0.2679(15) 0.2569(12) 0.685(2) 0.052(5) Uani 0.241(4) 1 d D U P B 2
H29D H 0.300322 0.274878 0.641601 0.078 Uiso 0.241(4) 1 calc R U P B 2
H29E H 0.305808 0.251097 0.757765 0.078 Uiso 0.241(4) 1 calc R U P B 2
H29F H 0.223686 0.294606 0.681881 0.078 Uiso 0.241(4) 1 calc R U P B 2
C30A C 0.0842(11) 0.2196(10) 0.6448(12) 0.033(2) Uani 0.241(4) 1 d D U P B 2
H30C H 0.038975 0.205360 0.672642 0.040 Uiso 0.241(4) 1 calc R U P B 2
H30D H 0.108694 0.269169 0.677532 0.040 Uiso 0.241(4) 1 calc R U P B 2
C31A C 0.0451(17) 0.2312(15) 0.5275(13) 0.041(5) Uani 0.241(4) 1 d D U P B 2
H31D H 0.089932 0.235065 0.496994 0.062 Uiso 0.241(4) 1 calc R U P B 2
H31E H 0.011489 0.278665 0.513186 0.062 Uiso 0.241(4) 1 calc R U P B 2
H31F H 0.008358 0.187329 0.496335 0.062 Uiso 0.241(4) 1 calc R U P B 2
C32A C 0.1856(11) 0.1534(11) 0.7966(11) 0.033(3) Uani 0.241(4) 1 d D U P B 2
H32C H 0.232087 0.115221 0.818821 0.040 Uiso 0.241(4) 1 calc R U P B 2
H32D H 0.209402 0.204027 0.825764 0.040 Uiso 0.241(4) 1 calc R U P B 2
C33A C 0.1184(15) 0.1307(15) 0.8424(18) 0.035(4) Uani 0.241(4) 1 d D U P B 2
H33D H 0.062305 0.135650 0.788354 0.052 Uiso 0.241(4) 1 calc R U P B 2
H33E H 0.122114 0.164614 0.901563 0.052 Uiso 0.241(4) 1 calc R U P B 2
H33F H 0.127504 0.077238 0.866786 0.052 Uiso 0.241(4) 1 calc R U P B 2
C34A C 0.1167(11) 0.0821(9) 0.6256(13) 0.031(3) Uani 0.241(4) 1 d D U P B 2
H34C H 0.110428 0.084302 0.550406 0.038 Uiso 0.241(4) 1 calc R U P B 2
H34D H 0.059586 0.074809 0.630014 0.038 Uiso 0.241(4) 1 calc R U P B 2
C35A C 0.172(3) 0.0129(14) 0.676(4) 0.033(6) Uani 0.241(4) 1 d D U P B 2
H35D H 0.149457 -0.033520 0.635140 0.050 Uiso 0.241(4) 1 calc R U P B 2
H35E H 0.171993 0.006068 0.748022 0.050 Uiso 0.241(4) 1 calc R U P B 2
H35F H 0.230037 0.021933 0.678194 0.050 Uiso 0.241(4) 1 calc R U P B 2
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'
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 0.00 0.00 0.0270
-1.00 0.00 0.00 0.0200
0.00 -1.00 1.00 0.2050
0.00 1.00 -1.00 0.1200
-1.00 2.00 2.00 0.1170
1.00 -2.00 -2.00 0.1510
1.00 0.00 -3.00 0.1430
-1.00 0.00 3.00 0.1740
0.00 1.00 0.00 0.1540
0.00 -1.00 0.00 0.2040
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 89.7(2) . . ?
C2 Fe1 P1 97.88(14) . . ?
C1 Fe1 P1 98.88(14) . . ?
C2 Fe1 S1 155.53(14) . . ?
C1 Fe1 S1 89.59(14) . . ?
P1 Fe1 S1 106.40(5) . . ?
C2 Fe1 S2 86.55(14) . . ?
C1 Fe1 S2 154.48(14) . . ?
P1 Fe1 S2 106.64(5) . . ?
S1 Fe1 S2 83.68(4) . . ?
C2 Fe1 Fe2 100.30(14) . . ?
C1 Fe1 Fe2 100.62(13) . . ?
P1 Fe1 Fe2 153.30(4) . . ?
S1 Fe1 Fe2 55.90(3) . . ?
S2 Fe1 Fe2 55.51(3) . . ?
C4 Fe2 C5 99.1(2) . . ?
C4 Fe2 C3 88.3(2) . . ?
C5 Fe2 C3 97.2(2) . . ?
C4 Fe2 S2 91.03(18) . . ?
C5 Fe2 S2 103.67(15) . . ?
C3 Fe2 S2 158.95(13) . . ?
C4 Fe2 S1 155.35(16) . . ?
C5 Fe2 S1 105.55(15) . . ?
C3 Fe2 S1 87.28(14) . . ?
S2 Fe2 S1 84.59(4) . . ?
C4 Fe2 Fe1 101.32(15) . . ?
C5 Fe2 Fe1 151.59(15) . . ?
C3 Fe2 Fe1 102.97(13) . . ?
S2 Fe2 Fe1 56.58(3) . . ?
S1 Fe2 Fe1 56.33(3) . . ?
C6 S1 Fe2 111.31(15) . . ?
C6 S1 Fe1 109.78(15) . . ?
Fe2 S1 Fe1 67.76(4) . . ?
C7 S2 Fe2 109.48(15) . . ?
C7 S2 Fe1 115.30(16) . . ?
Fe2 S2 Fe1 67.91(4) . . ?
C10 P1 C16 102.25(19) . . ?
C10 P1 C22 103.4(2) . . ?
C16 P1 C22 100.15(19) . . ?
C10 P1 Fe1 113.35(14) . . ?
C16 P1 Fe1 115.85(15) . . ?
C22 P1 Fe1 119.51(15) . . ?
C7 N1 C6 112.5(4) . . ?
C7 N1 C8 111.2(4) . . ?
C6 N1 C8 111.4(4) . . ?
O1 C1 Fe1 177.2(4) . . ?
O2 C2 Fe1 177.1(4) . . ?
N4 C3 Fe2 179.0(4) . . ?
O4 C4 Fe2 177.7(5) . . ?
O5 C5 Fe2 178.3(4) . . ?
N1 C6 S1 112.9(3) . . ?
N1 C6 H6A 109.0 . . ?
S1 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
S1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 S2 115.5(3) . . ?
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 C9A 123.4(19) . . ?
N1 C8 C9 113.7(4) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C8 H8C 106.5 . . ?
C9A C8 H8C 106.5 . . ?
N1 C8 H8D 106.5 . . ?
C9A C8 H8D 106.5 . . ?
H8C C8 H8D 106.5 . . ?
N2 C9 C8 176.7(7) . . ?
N2A C9A C8 167(5) . . ?
C15 C10 C11 119.3(4) . . ?
C15 C10 P1 123.1(4) . . ?
C11 C10 P1 117.1(4) . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.7(5) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C21 C16 C17 118.5(4) . . ?
C21 C16 P1 119.6(3) . . ?
C17 C16 P1 121.9(3) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C27 118.1(4) . . ?
C23 C22 P1 120.4(3) . . ?
C27 C22 P1 121.4(4) . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 121.1(5) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C32 N3 C28 108.5(5) . . ?
C32 N3 C30 109.0(5) . . ?
C28 N3 C30 111.1(5) . . ?
C32 N3 C34 111.5(5) . . ?
C28 N3 C34 109.3(5) . . ?
C30 N3 C34 107.5(5) . . ?
C29 C28 N3 115.1(5) . . ?
C29 C28 H28A 108.5 . . ?
N3 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
N3 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N3 115.1(5) . . ?
C31 C30 H30A 108.5 . . ?
N3 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
N3 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N3 113.9(5) . . ?
C33 C32 H32A 108.8 . . ?
N3 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
N3 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 115.4(7) . . ?
N3 C34 H34A 108.4 . . ?
C35 C34 H34A 108.4 . . ?
N3 C34 H34B 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
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 . . ?
C30A N3A C28A 111.2(13) . . ?
C30A N3A C32A 108.1(12) . . ?
C28A N3A C32A 107.0(12) . . ?
C30A N3A C34A 109.4(12) . . ?
C28A N3A C34A 108.6(12) . . ?
C32A N3A C34A 112.3(12) . . ?
C29A C28A N3A 115.1(14) . . ?
C29A C28A H28C 108.5 . . ?
N3A C28A H28C 108.5 . . ?
C29A C28A H28D 108.5 . . ?
N3A C28A H28D 108.5 . . ?
H28C C28A H28D 107.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C31A C30A N3A 114.3(14) . . ?
C31A C30A H30C 108.7 . . ?
N3A C30A H30C 108.7 . . ?
C31A C30A H30D 108.7 . . ?
N3A C30A H30D 108.7 . . ?
H30C C30A H30D 107.6 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C33A C32A N3A 113.6(14) . . ?
C33A C32A H32C 108.8 . . ?
N3A C32A H32C 108.8 . . ?
C33A C32A H32D 108.8 . . ?
N3A C32A H32D 108.8 . . ?
H32C C32A H32D 107.7 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N3A C34A C35A 113.1(18) . . ?
N3A C34A H34C 109.0 . . ?
C35A C34A H34C 109.0 . . ?
N3A C34A H34D 109.0 . . ?
C35A C34A H34D 109.0 . . ?
H34C C34A H34D 107.8 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
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 C2 1.758(5) . ?
Fe1 C1 1.762(5) . ?
Fe1 P1 2.2381(12) . ?
Fe1 S1 2.2716(12) . ?
Fe1 S2 2.2755(12) . ?
Fe1 Fe2 2.5263(8) . ?
Fe2 C4 1.764(5) . ?
Fe2 C5 1.767(5) . ?
Fe2 C3 1.928(5) . ?
Fe2 S2 2.2472(13) . ?
Fe2 S1 2.2601(12) . ?
S1 C6 1.832(5) . ?
S2 C7 1.817(5) . ?
P1 C10 1.832(5) . ?
P1 C16 1.833(4) . ?
P1 C22 1.838(5) . ?
O1 C1 1.154(5) . ?
O2 C2 1.157(6) . ?
O4 C4 1.153(6) . ?
O5 C5 1.153(5) . ?
N1 C7 1.439(6) . ?
N1 C6 1.463(6) . ?
N1 C8 1.472(6) . ?
N4 C3 1.148(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9A 1.487(12) . ?
C8 C9 1.492(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9 N2 1.144(8) . ?
C9A N2A 1.145(12) . ?
C10 C15 1.376(7) . ?
C10 C11 1.407(7) . ?
C11 C12 1.385(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.396(6) . ?
C16 C17 1.402(6) . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.390(7) . ?
C22 C27 1.396(6) . ?
C23 C24 1.384(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N3 C32 1.521(7) . ?
N3 C28 1.522(8) . ?
N3 C30 1.522(8) . ?
N3 C34 1.525(7) . ?
C28 C29 1.507(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.512(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.517(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.528(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N3A C30A 1.517(11) . ?
N3A C28A 1.522(11) . ?
N3A C32A 1.522(11) . ?
N3A C34A 1.524(11) . ?
C28A C29A 1.510(12) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A C31A 1.511(12) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A C33A 1.516(12) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A C35A 1.531(15) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
