#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:34:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179067 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302920.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_4302920
loop_
_publ_author_name
'Ming-Hsi Chiang'
'Yu-Chiao Liu'
'Shu-Ting Yang'
'Gene-Hsiang Lee'
_publ_section_title
;
Biomimetic Model Featuring the NH Proton and Bridging Hydride Related to a
Proposed Intermediate in Enzymatic H2 Production by Fe-Only Hydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7604
_journal_page_last               7612
_journal_paper_doi               10.1021/ic900564q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C34 H66 Fe4 N2 O8 P4 S4'
_chemical_formula_weight         1106.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.986(9)
_cell_angle_beta                 90.204(7)
_cell_angle_gamma                101.705(8)
_cell_formula_units_Z            2
_cell_length_a                   11.7164(9)
_cell_length_b                   14.0018(15)
_cell_length_c                   16.7238(17)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     2462.7(5)
_computing_cell_refinement       EVALCCD
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        EVALCCD
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68101
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         18111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+3.1443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                14101
_reflns_number_total             18111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900564q_si_001.cif
_cod_data_source_block           ic13107
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2462.7(4)
_cod_database_code               4302920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.19734(3) 0.71005(3) 0.48128(3) 0.01692(9) Uani 1 1 d . . .
Fe2 Fe 0.30201(3) 0.78119(3) 0.63337(3) 0.01606(9) Uani 1 1 d . . .
S1 S 0.35882(6) 0.66019(5) 0.51314(5) 0.01880(15) Uani 1 1 d . . .
S2 S 0.13140(6) 0.65831(5) 0.58766(4) 0.01703(14) Uani 1 1 d . . .
P1 P 0.30055(7) 0.76765(7) 0.39300(5) 0.02551(17) Uani 1 1 d . . .
P2 P 0.35050(6) 0.74748(6) 0.74600(5) 0.01978(16) Uani 1 1 d . . .
N1 N 0.21423(19) 0.34027(18) 0.40309(15) 0.0195(5) Uani 1 1 d . . .
O1 O 0.0775(2) 0.88385(18) 0.52392(15) 0.0345(5) Uani 1 1 d . . .
O2 O 0.0357(2) 0.54399(18) 0.33902(15) 0.0367(6) Uani 1 1 d . . .
O3 O 0.1870(2) 0.94828(17) 0.73640(16) 0.0360(6) Uani 1 1 d . . .
O4 O 0.52015(19) 0.93234(17) 0.64759(16) 0.0356(6) Uani 1 1 d . . .
C1 C 0.1254(3) 0.8153(2) 0.50831(19) 0.0221(6) Uani 1 1 d . . .
C2 C 0.1021(3) 0.6087(2) 0.39437(19) 0.0238(6) Uani 1 1 d . . .
C3 C 0.2332(3) 0.8829(2) 0.6951(2) 0.0230(7) Uani 1 1 d . . .
C4 C 0.4339(3) 0.8729(2) 0.64064(19) 0.0226(6) Uani 1 1 d . . .
C5 C 0.3228(2) 0.5232(2) 0.50585(19) 0.0204(6) Uani 1 1 d . . .
H5A H 0.3926 0.5069 0.5269 0.024 Uiso 1 1 calc R . .
H5B H 0.2600 0.5161 0.5439 0.024 Uiso 1 1 calc R . .
C6 C 0.2825(2) 0.4437(2) 0.41214(19) 0.0216(6) Uani 1 1 d . . .
H6A H 0.2349 0.4754 0.3844 0.026 Uiso 1 1 calc R . .
H6B H 0.3524 0.4329 0.3796 0.026 Uiso 1 1 calc R . .
C7 C 0.1010(2) 0.3493(2) 0.43961(19) 0.0231(6) Uani 1 1 d . . .
H7A H 0.0994 0.4254 0.4699 0.028 Uiso 1 1 calc R . .
H7B H 0.0924 0.3173 0.4832 0.028 Uiso 1 1 calc R . .
C8 C -0.0006(2) 0.2947(2) 0.37033(18) 0.0199(6) Uani 1 1 d . . .
H8A H -0.0150 0.2168 0.3527 0.024 Uiso 1 1 calc R . .
H8B H 0.0182 0.3101 0.3183 0.024 Uiso 1 1 calc R . .
C9 C 0.2799(3) 0.2816(2) 0.43402(19) 0.0227(6) Uani 1 1 d . . .
H9A H 0.2864 0.3123 0.4986 0.027 Uiso 1 1 calc R . .
H9B H 0.3600 0.2908 0.4154 0.027 Uiso 1 1 calc R . .
C10 C 0.2246(3) 0.1636(2) 0.4007(2) 0.0264(7) Uani 1 1 d . . .
H10A H 0.2724 0.1296 0.4258 0.032 Uiso 1 1 calc R . .
H10B H 0.1458 0.1544 0.4215 0.032 Uiso 1 1 calc R . .
C11 C 0.2137(3) 0.1076(3) 0.3027(2) 0.0342(8) Uani 1 1 d . . .
H11A H 0.1619 0.1374 0.2774 0.051 Uiso 1 1 calc R . .
H11B H 0.1810 0.0315 0.2856 0.051 Uiso 1 1 calc R . .
H11C H 0.2912 0.1176 0.2814 0.051 Uiso 1 1 calc R . .
C12 C 0.4352(3) 0.8654(4) 0.4385(3) 0.0549(11) Uani 1 1 d . . .
H12A H 0.4889 0.8355 0.4620 0.082 Uiso 1 1 calc R . .
H12B H 0.4188 0.9285 0.4853 0.082 Uiso 1 1 calc R . .
H12C H 0.4711 0.8853 0.3928 0.082 Uiso 1 1 calc R . .
C13 C 0.2285(4) 0.8302(4) 0.3386(3) 0.0625(13) Uani 1 1 d . . .
H13A H 0.2805 0.8496 0.2990 0.094 Uiso 1 1 calc R . .
H13B H 0.2091 0.8944 0.3819 0.094 Uiso 1 1 calc R . .
H13C H 0.1565 0.7808 0.3052 0.094 Uiso 1 1 calc R . .
C14 C 0.3463(4) 0.6656(4) 0.3021(3) 0.0569(12) Uani 1 1 d . . .
H14A H 0.2771 0.6143 0.2659 0.085 Uiso 1 1 calc R . .
H14B H 0.3933 0.6290 0.3240 0.085 Uiso 1 1 calc R . .
H14C H 0.3932 0.6982 0.2672 0.085 Uiso 1 1 calc R . .
C15 C 0.4139(4) 0.6331(3) 0.7260(2) 0.0410(9) Uani 1 1 d . . .
H15A H 0.4339 0.6299 0.7817 0.062 Uiso 1 1 calc R . .
H15B H 0.4847 0.6397 0.6958 0.062 Uiso 1 1 calc R . .
H15C H 0.3572 0.5680 0.6896 0.062 Uiso 1 1 calc R . .
C16 C 0.2308(3) 0.7240(3) 0.8085(3) 0.0429(9) Uani 1 1 d . . .
H16A H 0.1703 0.6630 0.7707 0.064 Uiso 1 1 calc R . .
H16B H 0.1975 0.7873 0.8323 0.064 Uiso 1 1 calc R . .
H16C H 0.2596 0.7090 0.8565 0.064 Uiso 1 1 calc R . .
C17 C 0.4567(3) 0.8535(3) 0.8282(2) 0.0326(7) Uani 1 1 d . . .
H17A H 0.4266 0.9187 0.8500 0.049 Uiso 1 1 calc R . .
H17B H 0.5303 0.8662 0.8024 0.049 Uiso 1 1 calc R . .
H17C H 0.4706 0.8331 0.8765 0.049 Uiso 1 1 calc R . .
Fe3 Fe 0.80386(3) 0.77818(3) 0.04858(2) 0.01589(9) Uani 1 1 d . . .
Fe4 Fe 0.70115(3) 0.71415(3) 0.15751(3) 0.01718(9) Uani 1 1 d . . .
S3 S 0.63248(6) 0.65719(5) 0.01694(4) 0.01737(14) Uani 1 1 d . . .
S4 S 0.86037(6) 0.65970(5) 0.09388(5) 0.01845(14) Uani 1 1 d . . .
P3 P 0.84882(6) 0.74050(6) -0.08685(5) 0.01972(16) Uani 1 1 d . . .
P4 P 0.80881(7) 0.78217(7) 0.28386(5) 0.02572(17) Uani 1 1 d . . .
N2 N 0.2880(2) 0.66049(18) 0.00316(16) 0.0195(5) Uani 1 1 d . . .
O5 O 1.0238(2) 0.92785(18) 0.12826(16) 0.0371(6) Uani 1 1 d . . .
O6 O 0.6989(2) 0.95334(18) 0.06013(17) 0.0402(6) Uani 1 1 d . . .
O7 O 0.5725(2) 0.88210(17) 0.22083(15) 0.0343(5) Uani 1 1 d . . .
O8 O 0.5458(2) 0.55078(19) 0.19774(18) 0.0443(6) Uani 1 1 d . . .
C18 C 0.9367(3) 0.8686(2) 0.09810(19) 0.0219(6) Uani 1 1 d . . .
C19 C 0.7399(3) 0.8839(2) 0.0560(2) 0.0228(7) Uani 1 1 d . . .
C20 C 0.6244(2) 0.8166(2) 0.19527(19) 0.0226(6) Uani 1 1 d . . .
C21 C 0.6096(3) 0.6145(2) 0.1824(2) 0.0270(7) Uani 1 1 d . . .
C22 C 0.5031(2) 0.7048(2) 0.00291(19) 0.0209(6) Uani 1 1 d . . .
H22A H 0.5179 0.7829 0.0358 0.025 Uiso 1 1 calc R . .
H22B H 0.4856 0.6888 -0.0595 0.025 Uiso 1 1 calc R . .
C23 C 0.4000(2) 0.6511(2) 0.0357(2) 0.0235(6) Uani 1 1 d . . .
H23A H 0.4009 0.5749 0.0169 0.028 Uiso 1 1 calc R . .
H23B H 0.4076 0.6836 0.1003 0.028 Uiso 1 1 calc R . .
C24 C 0.2198(3) 0.5566(2) -0.0560(2) 0.0223(6) Uani 1 1 d . . .
H24A H 0.2680 0.5242 -0.1034 0.027 Uiso 1 1 calc R . .
H24B H 0.1505 0.5671 -0.0829 0.027 Uiso 1 1 calc R . .
C25 C 0.1778(2) 0.4782(2) -0.01319(19) 0.0200(6) Uani 1 1 d . . .
H25A H 0.1085 0.4961 0.0182 0.024 Uiso 1 1 calc R . .
H25B H 0.2404 0.4853 0.0300 0.024 Uiso 1 1 calc R . .
C26 C 0.2208(3) 0.7187(2) 0.0711(2) 0.0231(6) Uani 1 1 d . . .
H26A H 0.2128 0.6878 0.1154 0.028 Uiso 1 1 calc R . .
H26B H 0.1413 0.7098 0.0451 0.028 Uiso 1 1 calc R . .
C27 C 0.2761(3) 0.8364(2) 0.1157(2) 0.0276(7) Uani 1 1 d . . .
H27A H 0.2278 0.8702 0.1625 0.033 Uiso 1 1 calc R . .
H27B H 0.3545 0.8452 0.1435 0.033 Uiso 1 1 calc R . .
C28 C 0.2890(3) 0.8939(3) 0.0552(2) 0.0353(8) Uani 1 1 d . . .
H28A H 0.3466 0.8688 0.0142 0.053 Uiso 1 1 calc R . .
H28B H 0.3154 0.9706 0.0895 0.053 Uiso 1 1 calc R . .
H28C H 0.2133 0.8796 0.0228 0.053 Uiso 1 1 calc R . .
C29 C 0.7271(3) 0.7062(3) -0.1661(2) 0.0445(10) Uani 1 1 d . . .
H29A H 0.6842 0.7634 -0.1482 0.067 Uiso 1 1 calc R . .
H29B H 0.6747 0.6399 -0.1703 0.067 Uiso 1 1 calc R . .
H29C H 0.7559 0.6966 -0.2231 0.067 Uiso 1 1 calc R . .
C30 C 0.9451(3) 0.8487(3) -0.1031(2) 0.0368(8) Uani 1 1 d . . .
H30A H 0.9619 0.8251 -0.1644 0.055 Uiso 1 1 calc R . .
H30B H 1.0184 0.8707 -0.0658 0.055 Uiso 1 1 calc R . .
H30C H 0.9071 0.9090 -0.0881 0.055 Uiso 1 1 calc R . .
C31 C 0.9213(4) 0.6319(3) -0.1373(2) 0.0411(9) Uani 1 1 d . . .
H31A H 0.8694 0.5651 -0.1423 0.062 Uiso 1 1 calc R . .
H31B H 0.9935 0.6444 -0.1014 0.062 Uiso 1 1 calc R . .
H31C H 0.9403 0.6274 -0.1955 0.062 Uiso 1 1 calc R . .
C32 C 0.7393(4) 0.8553(3) 0.3782(2) 0.0452(10) Uani 1 1 d . . .
H32A H 0.6681 0.8085 0.3838 0.068 Uiso 1 1 calc R . .
H32B H 0.7189 0.9162 0.3711 0.068 Uiso 1 1 calc R . .
H32C H 0.7932 0.8807 0.4308 0.068 Uiso 1 1 calc R . .
C33 C 0.8509(4) 0.6827(3) 0.3147(2) 0.0441(9) Uani 1 1 d . . .
H33A H 0.8962 0.6418 0.2700 0.066 Uiso 1 1 calc R . .
H33B H 0.7806 0.6347 0.3199 0.066 Uiso 1 1 calc R . .
H33C H 0.8988 0.7179 0.3708 0.066 Uiso 1 1 calc R . .
C34 C 0.9466(3) 0.8754(3) 0.2978(2) 0.0342(8) Uani 1 1 d . . .
H34A H 0.9839 0.8979 0.3567 0.051 Uiso 1 1 calc R . .
H34B H 0.9325 0.9377 0.2894 0.051 Uiso 1 1 calc R . .
H34C H 0.9980 0.8412 0.2548 0.051 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 101.81(13) . . ?
C1 Fe1 P1 90.29(10) . . ?
C2 Fe1 P1 92.62(10) . . ?
C1 Fe1 S2 95.75(10) . . ?
C2 Fe1 S2 97.30(10) . . ?
P1 Fe1 S2 167.07(3) . . ?
C1 Fe1 S1 144.68(10) . . ?
C2 Fe1 S1 113.50(10) . . ?
P1 Fe1 S1 87.28(3) . . ?
S2 Fe1 S1 81.18(3) . . ?
C1 Fe1 Fe2 93.16(10) . . ?
C2 Fe1 Fe2 150.70(10) . . ?
P1 Fe1 Fe2 112.54(3) . . ?
S2 Fe1 Fe2 55.82(2) . . ?
S1 Fe1 Fe2 55.95(2) . . ?
C3 Fe2 C4 92.18(13) . . ?
C3 Fe2 P2 94.17(11) . . ?
C4 Fe2 P2 96.35(10) . . ?
C3 Fe2 S2 93.02(10) . . ?
C4 Fe2 S2 165.19(10) . . ?
P2 Fe2 S2 97.09(3) . . ?
C3 Fe2 S1 158.45(11) . . ?
C4 Fe2 S1 89.06(10) . . ?
P2 Fe2 S1 107.08(3) . . ?
S2 Fe2 S1 81.06(3) . . ?
C3 Fe2 Fe1 103.64(10) . . ?
C4 Fe2 Fe1 109.69(10) . . ?
P2 Fe2 Fe1 147.50(3) . . ?
S2 Fe2 Fe1 55.57(2) . . ?
S1 Fe2 Fe1 56.01(2) . . ?
C5 S1 Fe2 114.66(10) . . ?
C5 S1 Fe1 111.39(9) . . ?
Fe2 S1 Fe1 68.04(2) . . ?
C8 S2 Fe1 112.73(10) 2_566 . ?
C8 S2 Fe2 115.82(9) 2_566 . ?
Fe1 S2 Fe2 68.61(2) . . ?
C13 P1 C12 101.4(2) . . ?
C13 P1 C14 101.6(2) . . ?
C12 P1 C14 102.7(2) . . ?
C13 P1 Fe1 116.18(14) . . ?
C12 P1 Fe1 117.84(14) . . ?
C14 P1 Fe1 114.81(15) . . ?
C16 P2 C17 102.67(17) . . ?
C16 P2 C15 101.71(19) . . ?
C17 P2 C15 101.97(17) . . ?
C16 P2 Fe2 114.78(13) . . ?
C17 P2 Fe2 114.98(12) . . ?
C15 P2 Fe2 118.51(12) . . ?
C6 N1 C9 113.2(2) . . ?
C6 N1 C7 111.1(2) . . ?
C9 N1 C7 114.2(2) . . ?
O1 C1 Fe1 178.3(3) . . ?
O2 C2 Fe1 177.1(3) . . ?
O3 C3 Fe2 178.6(3) . . ?
O4 C4 Fe2 178.1(3) . . ?
C6 C5 S1 111.3(2) . . ?
N1 C6 C5 115.3(2) . . ?
N1 C7 C8 112.2(2) . . ?
C7 C8 S2 109.81(19) . 2_566 ?
N1 C9 C10 113.5(2) . . ?
C11 C10 C9 113.5(3) . . ?
C19 Fe3 C18 90.06(14) . . ?
C19 Fe3 P3 95.42(10) . . ?
C18 Fe3 P3 95.79(10) . . ?
C19 Fe3 S3 94.88(10) . . ?
C18 Fe3 S3 165.62(10) . . ?
P3 Fe3 S3 97.17(3) . . ?
C19 Fe3 S4 156.57(10) . . ?
C18 Fe3 S4 89.03(10) . . ?
P3 Fe3 S4 107.97(3) . . ?
S3 Fe3 S4 81.08(3) . . ?
C19 Fe3 Fe4 102.73(10) . . ?
C18 Fe3 Fe4 110.03(10) . . ?
P3 Fe3 Fe4 148.11(3) . . ?
S3 Fe3 Fe4 55.71(2) . . ?
S4 Fe3 Fe4 55.97(2) . . ?
C20 Fe4 C21 101.19(14) . . ?
C20 Fe4 P4 90.61(10) . . ?
C21 Fe4 P4 93.45(11) . . ?
C20 Fe4 S3 94.47(10) . . ?
C21 Fe4 S3 98.15(11) . . ?
P4 Fe4 S3 166.17(3) . . ?
C20 Fe4 S4 147.13(10) . . ?
C21 Fe4 S4 111.68(10) . . ?
P4 Fe4 S4 87.39(3) . . ?
S3 Fe4 S4 81.36(3) . . ?
C20 Fe4 Fe3 94.40(10) . . ?
C21 Fe4 Fe3 150.89(11) . . ?
P4 Fe4 Fe3 110.95(3) . . ?
S3 Fe4 Fe3 55.89(2) . . ?
S4 Fe4 Fe3 56.28(2) . . ?
C22 S3 Fe4 113.36(10) . . ?
C22 S3 Fe3 115.40(9) . . ?
Fe4 S3 Fe3 68.41(3) . . ?
C25 S4 Fe4 111.69(9) 2_665 . ?
C25 S4 Fe3 113.94(10) 2_665 . ?
Fe4 S4 Fe3 67.75(2) . . ?
C29 P3 C31 101.81(19) . . ?
C29 P3 C30 102.23(18) . . ?
C31 P3 C30 102.13(18) . . ?
C29 P3 Fe3 115.29(13) . . ?
C31 P3 Fe3 118.47(12) . . ?
C30 P3 Fe3 114.63(12) . . ?
C34 P4 C33 102.60(18) . . ?
C34 P4 C32 101.21(18) . . ?
C33 P4 C32 102.23(19) . . ?
C34 P4 Fe4 119.19(12) . . ?
C33 P4 Fe4 113.49(13) . . ?
C32 P4 Fe4 115.81(13) . . ?
C26 N2 C24 112.7(2) . . ?
C26 N2 C23 114.2(2) . . ?
C24 N2 C23 110.9(2) . . ?
O5 C18 Fe3 178.1(3) . . ?
O6 C19 Fe3 179.2(3) . . ?
O7 C20 Fe4 178.3(3) . . ?
O8 C21 Fe4 177.1(3) . . ?
C23 C22 S3 109.55(19) . . ?
N2 C23 C22 112.0(2) . . ?
N2 C24 C25 114.9(2) . . ?
C24 C25 S4 111.7(2) . 2_665 ?
N2 C26 C27 113.2(2) . . ?
C28 C27 C26 114.0(3) . . ?
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 1.753(3) . ?
Fe1 C2 1.763(3) . ?
Fe1 P1 2.1999(9) . ?
Fe1 S2 2.2530(8) . ?
Fe1 S1 2.2738(8) . ?
Fe1 Fe2 2.5434(6) . ?
Fe2 C3 1.751(3) . ?
Fe2 C4 1.767(3) . ?
Fe2 P2 2.2110(9) . ?
Fe2 S2 2.2598(8) . ?
Fe2 S1 2.2723(8) . ?
S1 C5 1.833(3) . ?
S2 C8 1.825(3) 2_566 ?
P1 C13 1.796(4) . ?
P1 C12 1.800(4) . ?
P1 C14 1.805(4) . ?
P2 C16 1.806(4) . ?
P2 C17 1.813(3) . ?
P2 C15 1.815(3) . ?
N1 C6 1.455(4) . ?
N1 C9 1.455(4) . ?
N1 C7 1.471(4) . ?
O1 C1 1.152(4) . ?
O2 C2 1.156(4) . ?
O3 C3 1.149(4) . ?
O4 C4 1.145(4) . ?
C5 C6 1.529(4) . ?
C7 C8 1.507(4) . ?
C8 S2 1.825(3) 2_566 ?
C9 C10 1.518(4) . ?
C10 C11 1.507(4) . ?
Fe3 C19 1.754(3) . ?
Fe3 C18 1.756(3) . ?
Fe3 P3 2.2076(9) . ?
Fe3 S3 2.2570(8) . ?
Fe3 S4 2.2778(8) . ?
Fe3 Fe4 2.5347(6) . ?
Fe4 C20 1.756(3) . ?
Fe4 C21 1.766(3) . ?
Fe4 P4 2.2101(9) . ?
Fe4 S3 2.2522(8) . ?
Fe4 S4 2.2697(8) . ?
S3 C22 1.824(3) . ?
S4 C25 1.833(3) 2_665 ?
P3 C29 1.798(3) . ?
P3 C31 1.809(3) . ?
P3 C30 1.810(3) . ?
P4 C34 1.808(3) . ?
P4 C33 1.813(3) . ?
P4 C32 1.813(4) . ?
N2 C26 1.455(4) . ?
N2 C24 1.460(4) . ?
N2 C23 1.469(4) . ?
O5 C18 1.145(3) . ?
O6 C19 1.147(4) . ?
O7 C20 1.147(4) . ?
O8 C21 1.154(4) . ?
C22 C23 1.512(4) . ?
C24 C25 1.534(4) . ?
C25 S4 1.833(3) 2_665 ?
C26 C27 1.515(4) . ?
C27 C28 1.511(5) . ?
