#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312328.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_4312328
loop_
_publ_author_name
'Latévi M. Lawson Daku'
'Jacques Pécaut'
'Alix Lenormand-Foucaut'
'Béatrice Vieux-Melchior'
'Peter Iveson'
'Jeanne Jordanov'
_publ_section_title
;
 Investigation of the Reduced High-Potential Iron-Sulfur Protein from
 Chromatium vinosumand Relevant Model Compounds: A Unified Picture of the
 Electronic Structure of [Fe4S4]2+ Systems through Magnetic and Optical
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6824
_journal_page_last               6850
_journal_paper_doi               10.1021/ic034494n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C88.5 H95 Fe4 N2 O S8'
_chemical_formula_weight         1682.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.242(2)
_cell_length_b                   19.4218(11)
_cell_length_c                   22.3155(13)
_cell_measurement_temperature    293(2)
_cell_volume                     17441.2(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59849
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7040
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.422
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         12442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.422
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          2.895
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2484
_refine_ls_wR_factor_ref         0.2636
_reflns_number_gt                8271
_reflns_number_total             12442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034494nsi20030510_021329.cif
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        17441.3(17)
_cod_original_formula_sum        'C88.50 H95 Fe4 N2 O S8'
_cod_database_code               4312328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.10230(3) 0.17601(6) 0.61134(5) 0.0386(3) Uani 1 1 d . . .
Fe2 Fe 0.10137(3) 0.31285(6) 0.57532(5) 0.0371(3) Uani 1 1 d . . .
Fe3 Fe 0.15004(3) 0.22508(6) 0.53344(5) 0.0360(3) Uani 1 1 d . . .
Fe4 Fe 0.15087(3) 0.26651(6) 0.65042(5) 0.0365(3) Uani 1 1 d . . .
S1 S 0.09435(6) 0.21823(12) 0.51512(10) 0.0425(6) Uani 1 1 d . . .
S2 S 0.09607(6) 0.27046(12) 0.67174(10) 0.0442(6) Uani 1 1 d . . .
S3 S 0.15737(5) 0.15631(11) 0.61672(10) 0.0376(5) Uani 1 1 d . . .
S4 S 0.15622(5) 0.33519(11) 0.56623(10) 0.0378(5) Uani 1 1 d . . .
S5 S 0.07011(6) 0.08034(13) 0.62489(12) 0.0518(7) Uani 1 1 d . . .
S6 S 0.06614(6) 0.40450(13) 0.57050(11) 0.0459(6) Uani 1 1 d . . .
S7 S 0.18973(6) 0.19115(11) 0.46600(10) 0.0396(6) Uani 1 1 d . . .
S8 S 0.19052(5) 0.30836(11) 0.71472(9) 0.0359(5) Uani 1 1 d . . .
C1 C 0.0968(2) 0.0263(5) 0.6669(5) 0.053(3) Uani 1 1 d . . .
C2 C 0.1143(3) -0.0275(5) 0.6373(6) 0.068(3) Uani 1 1 d . . .
C3 C 0.1355(4) -0.0656(8) 0.6734(9) 0.105(5) Uani 1 1 d . . .
H3 H 0.1481 -0.1000 0.6553 0.126 Uiso 1 1 calc R . .
C4 C 0.1390(4) -0.0561(9) 0.7326(10) 0.120(7) Uani 1 1 d . . .
H4 H 0.1532 -0.0848 0.7541 0.144 Uiso 1 1 calc R . .
C5 C 0.1218(4) -0.0038(9) 0.7625(7) 0.106(5) Uani 1 1 d . . .
H5 H 0.1249 0.0047 0.8031 0.127 Uiso 1 1 calc R . .
C6 C 0.0998(3) 0.0349(6) 0.7284(5) 0.067(3) Uani 1 1 d . . .
C7 C 0.1129(3) -0.0430(7) 0.5708(7) 0.079(4) Uani 1 1 d . . .
C8 C 0.1196(3) 0.0056(8) 0.5277(6) 0.086(4) Uani 1 1 d . . .
H8 H 0.1227 0.0516 0.5377 0.103 Uiso 1 1 calc R . .
C9 C 0.1215(4) -0.0164(12) 0.4687(8) 0.150(8) Uani 1 1 d . . .
H9 H 0.1280 0.0160 0.4404 0.180 Uiso 1 1 calc R . .
C10 C 0.1153(6) -0.0762(12) 0.4498(11) 0.163(10) Uani 1 1 d . . .
H10 H 0.1156 -0.0854 0.4089 0.196 Uiso 1 1 calc R . .
C11 C 0.1080(4) -0.1280(11) 0.4902(12) 0.147(10) Uani 1 1 d . . .
H11 H 0.1042 -0.1729 0.4773 0.176 Uiso 1 1 calc R . .
C12 C 0.1063(3) -0.1110(9) 0.5515(9) 0.121(6) Uani 1 1 d . . .
H12 H 0.1009 -0.1447 0.5795 0.145 Uiso 1 1 calc R . .
C13 C 0.0800(3) 0.0867(7) 0.7630(5) 0.078(4) Uani 1 1 d . . .
C14 C 0.0475(4) 0.0788(9) 0.7735(8) 0.130(7) Uani 1 1 d . . .
H14 H 0.0368 0.0399 0.7585 0.156 Uiso 1 1 calc R . .
C15 C 0.0284(5) 0.1281(12) 0.8070(9) 0.166(10) Uani 1 1 d . . .
H15 H 0.0054 0.1235 0.8088 0.200 Uiso 1 1 calc R . .
C16 C 0.0426(6) 0.1791(10) 0.8350(7) 0.129(7) Uani 1 1 d . . .
H16 H 0.0305 0.2074 0.8606 0.155 Uiso 1 1 calc R . .
C17 C 0.0745(7) 0.1893(8) 0.8258(6) 0.117(7) Uani 1 1 d . . .
H17 H 0.0846 0.2270 0.8440 0.140 Uiso 1 1 calc R . .
C18 C 0.0938(4) 0.1471(8) 0.7908(7) 0.095(5) Uani 1 1 d . . .
H18 H 0.1161 0.1577 0.7849 0.114 Uiso 1 1 calc R . .
C21 C 0.0638(2) 0.4142(5) 0.4919(4) 0.042(2) Uani 1 1 d . . .
C22 C 0.0363(2) 0.3869(5) 0.4605(4) 0.049(2) Uani 1 1 d . . .
C23 C 0.0352(3) 0.3883(5) 0.3972(4) 0.056(3) Uani 1 1 d . . .
H23 H 0.0176 0.3685 0.3765 0.067 Uiso 1 1 calc R . .
C24 C 0.0615(3) 0.4204(6) 0.3663(5) 0.070(3) Uani 1 1 d . . .
H24 H 0.0613 0.4211 0.3246 0.084 Uiso 1 1 calc R . .
C25 C 0.0870(3) 0.4505(6) 0.3961(5) 0.061(3) Uani 1 1 d . . .
H25 H 0.1036 0.4730 0.3748 0.073 Uiso 1 1 calc R . .
C26 C 0.0886(2) 0.4478(5) 0.4584(4) 0.046(2) Uani 1 1 d . . .
C27 C 0.0068(2) 0.3559(6) 0.4920(4) 0.049(3) Uani 1 1 d . . .
C28 C -0.0152(3) 0.3981(6) 0.5207(5) 0.076(4) Uani 1 1 d . . .
H28 H -0.0104 0.4449 0.5229 0.091 Uiso 1 1 calc R . .
C29 C -0.0450(3) 0.3744(9) 0.5471(6) 0.088(4) Uani 1 1 d . . .
H29 H -0.0595 0.4037 0.5671 0.106 Uiso 1 1 calc R . .
C30 C -0.0506(3) 0.3089(11) 0.5415(6) 0.099(5) Uani 1 1 d . . .
H30 H -0.0705 0.2922 0.5570 0.119 Uiso 1 1 calc R . .
C31 C -0.0303(5) 0.2633(9) 0.5153(7) 0.117(6) Uani 1 1 d . . .
H31 H -0.0360 0.2169 0.5140 0.141 Uiso 1 1 calc R . .
C32 C 0.0009(3) 0.2871(7) 0.4889(6) 0.096(4) Uani 1 1 d . . .
H32 H 0.0158 0.2568 0.4710 0.115 Uiso 1 1 calc R . .
C33 C 0.1162(3) 0.4877(6) 0.4857(5) 0.056(3) Uani 1 1 d . . .
C34 C 0.1494(3) 0.4765(7) 0.4677(6) 0.077(4) Uani 1 1 d . . .
H34 H 0.1540 0.4396 0.4425 0.093 Uiso 1 1 calc R . .
C35 C 0.1755(4) 0.5187(10) 0.4862(7) 0.097(5) Uani 1 1 d . . .
H35 H 0.1971 0.5108 0.4732 0.117 Uiso 1 1 calc R . .
C36 C 0.1686(4) 0.5699(11) 0.5226(8) 0.110(7) Uani 1 1 d . . .
H36 H 0.1859 0.5990 0.5336 0.133 Uiso 1 1 calc R . .
C37 C 0.1369(4) 0.5837(7) 0.5459(6) 0.095(5) Uani 1 1 d . . .
H37 H 0.1334 0.6194 0.5730 0.114 Uiso 1 1 calc R . .
C38 C 0.1100(3) 0.5397(6) 0.5258(5) 0.072(3) Uani 1 1 d . . .
H38 H 0.0886 0.5467 0.5401 0.086 Uiso 1 1 calc R . .
C41 C 0.2126(2) 0.2659(4) 0.4441(4) 0.043(2) Uani 1 1 d . . .
C42 C 0.2027(2) 0.3017(5) 0.3917(4) 0.044(2) Uani 1 1 d . . .
C43 C 0.2224(3) 0.3545(5) 0.3707(5) 0.066(3) Uani 1 1 d . . .
H43 H 0.2158 0.3789 0.3369 0.079 Uiso 1 1 calc R . .
C44 C 0.2522(3) 0.3720(6) 0.3995(6) 0.077(4) Uani 1 1 d . . .
H44 H 0.2654 0.4073 0.3845 0.092 Uiso 1 1 calc R . .
C45 C 0.2616(3) 0.3371(5) 0.4494(5) 0.064(3) Uani 1 1 d . . .
H45 H 0.2812 0.3499 0.4686 0.077 Uiso 1 1 calc R . .
C46 C 0.2433(2) 0.2832(5) 0.4729(4) 0.047(2) Uani 1 1 d . . .
C47 C 0.1733(2) 0.2842(5) 0.3570(4) 0.043(2) Uani 1 1 d . . .
C48 C 0.1771(3) 0.2649(5) 0.2971(5) 0.058(3) Uani 1 1 d . . .
H48 H 0.1984 0.2610 0.2814 0.070 Uiso 1 1 calc R . .
C49 C 0.1502(4) 0.2513(5) 0.2602(5) 0.073(3) Uani 1 1 d . . .
H49 H 0.1532 0.2398 0.2201 0.088 Uiso 1 1 calc R . .
C50 C 0.1183(3) 0.2554(6) 0.2855(6) 0.077(4) Uani 1 1 d . . .
H50 H 0.0998 0.2462 0.2621 0.092 Uiso 1 1 calc R . .
C51 C 0.1143(3) 0.2731(6) 0.3452(6) 0.072(3) Uani 1 1 d . . .
H51 H 0.0932 0.2741 0.3620 0.086 Uiso 1 1 calc R . .
C52 C 0.1421(2) 0.2896(5) 0.3804(5) 0.051(3) Uani 1 1 d . . .
H52 H 0.1393 0.3043 0.4197 0.061 Uiso 1 1 calc R . .
C53 C 0.2572(2) 0.2479(5) 0.5263(4) 0.045(2) Uani 1 1 d . . .
C54 C 0.2389(2) 0.2378(5) 0.5787(4) 0.048(2) Uani 1 1 d . . .
H54 H 0.2167 0.2511 0.5796 0.058 Uiso 1 1 calc R . .
C55 C 0.2529(2) 0.2085(5) 0.6292(4) 0.051(3) Uani 1 1 d . . .
H55 H 0.2403 0.2023 0.6637 0.061 Uiso 1 1 calc R . .
C56 C 0.2862(3) 0.1883(5) 0.6275(5) 0.063(3) Uani 1 1 d . . .
H56 H 0.2961 0.1686 0.6610 0.076 Uiso 1 1 calc R . .
C57 C 0.3045(3) 0.1980(6) 0.5747(5) 0.064(3) Uani 1 1 d . . .
H57 H 0.3265 0.1835 0.5728 0.077 Uiso 1 1 calc R . .
C58 C 0.2903(3) 0.2284(6) 0.5267(5) 0.060(3) Uani 1 1 d . . .
H58 H 0.3032 0.2365 0.4928 0.072 Uiso 1 1 calc R . .
C61 C 0.1719(2) 0.3038(4) 0.7861(3) 0.033(2) Uani 1 1 d . . .
C62 C 0.1536(2) 0.3603(4) 0.8105(4) 0.036(2) Uani 1 1 d . . .
C63 C 0.1406(2) 0.3553(5) 0.8684(4) 0.042(2) Uani 1 1 d . . .
H63 H 0.1291 0.3924 0.8845 0.051 Uiso 1 1 calc R . .
C64 C 0.1445(2) 0.2972(5) 0.9019(4) 0.050(2) Uani 1 1 d . . .
H64 H 0.1347 0.2943 0.9395 0.060 Uiso 1 1 calc R . .
C65 C 0.1629(2) 0.2424(5) 0.8802(4) 0.049(2) Uani 1 1 d . . .
H65 H 0.1657 0.2031 0.9035 0.059 Uiso 1 1 calc R . .
C66 C 0.1775(2) 0.2463(4) 0.8227(3) 0.036(2) Uani 1 1 d . . .
C67 C 0.1489(2) 0.4270(5) 0.7775(4) 0.040(2) Uani 1 1 d . . .
C68 C 0.1345(2) 0.4317(5) 0.7211(4) 0.052(3) Uani 1 1 d . . .
H68 H 0.1283 0.3918 0.7010 0.063 Uiso 1 1 calc R . .
C69 C 0.1294(3) 0.4939(5) 0.6949(5) 0.063(3) Uani 1 1 d . . .
H69 H 0.1200 0.4961 0.6569 0.075 Uiso 1 1 calc R . .
C70 C 0.1380(3) 0.5530(5) 0.7238(5) 0.059(3) Uani 1 1 d . . .
H70 H 0.1343 0.5952 0.7054 0.070 Uiso 1 1 calc R . .
C71 C 0.1519(3) 0.5510(5) 0.7797(5) 0.055(3) Uani 1 1 d . . .
H71 H 0.1578 0.5915 0.7992 0.066 Uiso 1 1 calc R . .
C72 C 0.1570(2) 0.4881(5) 0.8064(4) 0.044(2) Uani 1 1 d . . .
H72 H 0.1661 0.4864 0.8446 0.052 Uiso 1 1 calc R . .
C73 C 0.2019(2) 0.1903(4) 0.8047(4) 0.037(2) Uani 1 1 d . . .
C74 C 0.2323(2) 0.1907(5) 0.8307(5) 0.057(3) Uani 1 1 d . . .
H74 H 0.2371 0.2239 0.8595 0.069 Uiso 1 1 calc R . .
C75 C 0.2567(3) 0.1418(6) 0.8149(6) 0.069(3) Uani 1 1 d . . .
H75 H 0.2776 0.1436 0.8326 0.083 Uiso 1 1 calc R . .
C76 C 0.2498(3) 0.0923(6) 0.7741(5) 0.069(3) Uani 1 1 d . . .
H76 H 0.2658 0.0602 0.7629 0.082 Uiso 1 1 calc R . .
C77 C 0.2182(3) 0.0905(5) 0.7493(5) 0.071(3) Uani 1 1 d . . .
H77 H 0.2127 0.0552 0.7230 0.085 Uiso 1 1 calc R . .
C78 C 0.1945(3) 0.1401(5) 0.7629(4) 0.054(3) Uani 1 1 d . . .
H78 H 0.1739 0.1396 0.7441 0.065 Uiso 1 1 calc R . .
N101 N 0.2500 0.0000 0.5044(5) 0.061(3) Uani 1 2 d S . .
C111 C 0.2247(3) 0.0384(5) 0.5418(5) 0.072(4) Uani 1 1 d . . .
H11A H 0.2361 0.0744 0.5637 0.087 Uiso 1 1 calc R . .
H11B H 0.2090 0.0604 0.5150 0.087 Uiso 1 1 calc R . .
C112 C 0.2060(4) -0.0040(7) 0.5848(6) 0.090(4) Uani 1 1 d . . .
H11C H 0.1909 0.0247 0.6068 0.135 Uiso 1 1 calc R . .
H11D H 0.2212 -0.0256 0.6122 0.135 Uiso 1 1 calc R . .
H11E H 0.1938 -0.0388 0.5636 0.135 Uiso 1 1 calc R . .
C113 C 0.2338(3) -0.0523(6) 0.4667(5) 0.074(3) Uani 1 1 d . . .
H11F H 0.2224 -0.0849 0.4924 0.088 Uiso 1 1 calc R . .
H11G H 0.2508 -0.0773 0.4448 0.088 Uiso 1 1 calc R . .
C114 C 0.2089(4) -0.0226(7) 0.4221(6) 0.103(5) Uani 1 1 d . . .
H11H H 0.1993 -0.0592 0.3989 0.155 Uiso 1 1 calc R . .
H11I H 0.2200 0.0091 0.3959 0.155 Uiso 1 1 calc R . .
H11J H 0.1916 0.0011 0.4434 0.155 Uiso 1 1 calc R . .
N102 N 0.2500 0.5000 0.6608(5) 0.050(3) Uani 1 2 d S . .
C121 C 0.2519(6) 0.5700(10) 0.6438(9) 0.054(5) Uani 0.50 1 d P . .
C122 C 0.2183(3) 0.6153(6) 0.6650(7) 0.088(4) Uani 1 1 d . . .
C123 C 0.2337(5) 0.4849(11) 0.7250(9) 0.057(6) Uani 0.50 1 d P . .
C124 C 0.2500 0.5000 0.7721(8) 0.130(10) Uani 1 2 d S . .
C125 C 0.2237(6) 0.4548(11) 0.6186(9) 0.055(5) Uani 0.50 1 d P . .
C126 C 0.2370(5) 0.4461(12) 0.5530(9) 0.064(6) Uani 0.50 1 d P . .
C127 C 0.2844(5) 0.4607(12) 0.6576(9) 0.061(6) Uani 0.50 1 d P . .
N103 N 0.0000 0.3950(6) 0.7500 0.065(4) Uani 1 2 d S . .
C131 C -0.0427(15) 0.4170(11) 0.749(3) 0.78(7) Uani 1 1 d . . .
C132 C -0.0244(9) 0.483(2) 0.8020(17) 0.136(13) Uiso 0.50 1 d P . .
C133 C 0.0000 0.3173(11) 0.7500 0.121(8) Uani 1 2 d S . .
C134 C -0.0126(5) 0.2834(14) 0.8150(12) 0.086(8) Uani 0.50 1 d P . .
C135 C -0.0351(16) 0.4124(17) 0.6822(14) 0.23(2) Uani 0.50 1 d P . .
C136 C -0.0591(5) 0.3901(10) 0.7062(9) 0.043(5) Uiso 0.50 1 d P . .
O201 O -0.0091(14) 0.078(3) 0.356(3) 0.19(3) Uani 0.25 1 d P . .
C201 C 0.0205(13) 0.069(3) 0.409(2) 0.090(14) Uiso 0.25 1 d P . .
O202 O -0.0423(6) 0.2762(13) 0.3233(11) 0.056(6) Uiso 0.25 1 d P . .
C202 C -0.0650(7) 0.3390(15) 0.3580(13) 0.024(7) Uiso 0.25 1 d P . .
O301 O 0.0598(10) 0.1184(18) 0.3698(17) 0.110(15) Uani 0.25 1 d P . .
O302 O -0.0300(6) 0.3858(14) 0.2924(12) 0.056(7) Uiso 0.25 1 d P . .
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'
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
S3 Fe1 S5 114.36(10) . . ?
S3 Fe1 S2 102.26(10) . . ?
S5 Fe1 S2 120.76(11) . . ?
S3 Fe1 S1 104.17(9) . . ?
S5 Fe1 S1 109.37(10) . . ?
S2 Fe1 S1 104.27(10) . . ?
S3 Fe1 Fe3 53.66(7) . . ?
S5 Fe1 Fe3 139.33(9) . . ?
S2 Fe1 Fe3 99.80(8) . . ?
S1 Fe1 Fe3 52.50(7) . . ?
S3 Fe1 Fe4 52.88(7) . . ?
S5 Fe1 Fe4 150.98(9) . . ?
S2 Fe1 Fe4 51.95(7) . . ?
S1 Fe1 Fe4 99.46(8) . . ?
Fe3 Fe1 Fe4 59.21(4) . . ?
S3 Fe1 Fe2 101.03(7) . . ?
S5 Fe1 Fe2 143.99(9) . . ?
S2 Fe1 Fe2 53.29(7) . . ?
S1 Fe1 Fe2 52.56(7) . . ?
Fe3 Fe1 Fe2 59.78(4) . . ?
Fe4 Fe1 Fe2 59.55(4) . . ?
S4 Fe2 S6 116.99(10) . . ?
S4 Fe2 S1 102.80(9) . . ?
S6 Fe2 S1 121.45(10) . . ?
S4 Fe2 S2 104.00(9) . . ?
S6 Fe2 S2 105.34(10) . . ?
S1 Fe2 S2 104.37(10) . . ?
S4 Fe2 Fe4 53.89(6) . . ?
S6 Fe2 Fe4 137.23(8) . . ?
S1 Fe2 Fe4 100.58(7) . . ?
S2 Fe2 Fe4 52.02(7) . . ?
S4 Fe2 Fe3 52.74(7) . . ?
S6 Fe2 Fe3 155.28(8) . . ?
S1 Fe2 Fe3 52.71(7) . . ?
S2 Fe2 Fe3 99.24(8) . . ?
Fe4 Fe2 Fe3 59.40(4) . . ?
S4 Fe2 Fe1 101.34(7) . . ?
S6 Fe2 Fe1 140.34(8) . . ?
S1 Fe2 Fe1 53.44(7) . . ?
S2 Fe2 Fe1 52.52(7) . . ?
Fe4 Fe2 Fe1 60.09(4) . . ?
Fe3 Fe2 Fe1 59.82(4) . . ?
S4 Fe3 S1 102.71(10) . . ?
S4 Fe3 S7 113.92(9) . . ?
S1 Fe3 S7 123.37(10) . . ?
S4 Fe3 S3 105.73(9) . . ?
S1 Fe3 S3 103.66(9) . . ?
S7 Fe3 S3 105.86(9) . . ?
S4 Fe3 Fe4 54.14(6) . . ?
S1 Fe3 Fe4 101.56(8) . . ?
S7 Fe3 Fe4 134.73(8) . . ?
S3 Fe3 Fe4 53.08(6) . . ?
S4 Fe3 Fe2 52.25(7) . . ?
S1 Fe3 Fe2 53.11(7) . . ?
S7 Fe3 Fe2 153.48(8) . . ?
S3 Fe3 Fe2 100.11(7) . . ?
Fe4 Fe3 Fe2 60.21(4) . . ?
S4 Fe3 Fe1 101.43(7) . . ?
S1 Fe3 Fe1 53.79(7) . . ?
S7 Fe3 Fe1 143.07(8) . . ?
S3 Fe3 Fe1 51.83(6) . . ?
Fe4 Fe3 Fe1 60.56(4) . . ?
Fe2 Fe3 Fe1 60.40(4) . . ?
S2 Fe4 S3 102.31(9) . . ?
S2 Fe4 S8 122.38(9) . . ?
S3 Fe4 S8 117.27(9) . . ?
S2 Fe4 S4 104.03(9) . . ?
S3 Fe4 S4 105.20(9) . . ?
S8 Fe4 S4 103.82(9) . . ?
S2 Fe4 Fe3 101.50(8) . . ?
S3 Fe4 Fe3 53.89(6) . . ?
S8 Fe4 Fe3 135.27(8) . . ?
S4 Fe4 Fe3 52.78(7) . . ?
S2 Fe4 Fe2 53.89(7) . . ?
S3 Fe4 Fe2 100.88(7) . . ?
S8 Fe4 Fe2 140.14(8) . . ?
S4 Fe4 Fe2 52.05(6) . . ?
Fe3 Fe4 Fe2 60.39(4) . . ?
S2 Fe4 Fe1 53.02(7) . . ?
S3 Fe4 Fe1 51.85(7) . . ?
S8 Fe4 Fe1 155.84(8) . . ?
S4 Fe4 Fe1 100.13(7) . . ?
Fe3 Fe4 Fe1 60.23(4) . . ?
Fe2 Fe4 Fe1 60.35(4) . . ?
Fe3 S1 Fe2 74.19(8) . . ?
Fe3 S1 Fe1 73.71(8) . . ?
Fe2 S1 Fe1 73.99(8) . . ?
Fe4 S2 Fe1 75.03(8) . . ?
Fe4 S2 Fe2 74.10(8) . . ?
Fe1 S2 Fe2 74.19(8) . . ?
Fe1 S3 Fe4 75.26(8) . . ?
Fe1 S3 Fe3 74.51(8) . . ?
Fe4 S3 Fe3 73.03(8) . . ?
Fe2 S4 Fe3 75.01(8) . . ?
Fe2 S4 Fe4 74.06(8) . . ?
Fe3 S4 Fe4 73.08(8) . . ?
C1 S5 Fe1 102.0(3) . . ?
C21 S6 Fe2 99.4(3) . . ?
C41 S7 Fe3 107.8(3) . . ?
C61 S8 Fe4 104.6(3) . . ?
C6 C1 C2 120.3(11) . . ?
C6 C1 S5 120.3(9) . . ?
C2 C1 S5 119.4(9) . . ?
C3 C2 C1 115.3(13) . . ?
C3 C2 C7 119.0(13) . . ?
C1 C2 C7 125.6(10) . . ?
C4 C3 C2 124.3(16) . . ?
C3 C4 C5 121.1(16) . . ?
C6 C5 C4 116.6(16) . . ?
C5 C6 C1 122.2(13) . . ?
C5 C6 C13 114.8(13) . . ?
C1 C6 C13 123.1(10) . . ?
C8 C7 C12 117.7(15) . . ?
C8 C7 C2 122.8(11) . . ?
C12 C7 C2 119.4(15) . . ?
C7 C8 C9 117.6(17) . . ?
C10 C9 C8 126(2) . . ?
C9 C10 C11 120(2) . . ?
C10 C11 C12 118.2(17) . . ?
C11 C12 C7 120.4(19) . . ?
C14 C13 C18 113.4(14) . . ?
C14 C13 C6 122.1(13) . . ?
C18 C13 C6 124.4(13) . . ?
C13 C14 C15 122.4(15) . . ?
C16 C15 C14 121.5(19) . . ?
C15 C16 C17 118(2) . . ?
C16 C17 C18 123.4(18) . . ?
C17 C18 C13 120.9(16) . . ?
C22 C21 C26 117.7(8) . . ?
C22 C21 S6 119.5(7) . . ?
C26 C21 S6 122.7(7) . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 C27 116.6(9) . . ?
C21 C22 C27 122.4(8) . . ?
C22 C23 C24 118.2(10) . . ?
C25 C24 C23 121.3(10) . . ?
C24 C25 C26 120.6(10) . . ?
C25 C26 C21 121.0(9) . . ?
C25 C26 C33 115.2(9) . . ?
C21 C26 C33 123.6(9) . . ?
C32 C27 C28 120.0(10) . . ?
C32 C27 C22 120.5(10) . . ?
C28 C27 C22 119.4(10) . . ?
C27 C28 C29 123.3(13) . . ?
C30 C29 C28 115.4(15) . . ?
C29 C30 C31 125.5(15) . . ?
C30 C31 C32 119.5(15) . . ?
C27 C32 C31 116.1(13) . . ?
C38 C33 C34 118.0(11) . . ?
C38 C33 C26 121.1(10) . . ?
C34 C33 C26 120.7(11) . . ?
C35 C34 C33 122.5(15) . . ?
C36 C35 C34 117.9(16) . . ?
C35 C36 C37 124.6(16) . . ?
C36 C37 C38 116.7(15) . . ?
C33 C38 C37 120.0(13) . . ?
C42 C41 C46 119.8(8) . . ?
C42 C41 S7 118.6(7) . . ?
C46 C41 S7 120.9(7) . . ?
C43 C42 C41 119.0(9) . . ?
C43 C42 C47 117.5(9) . . ?
C41 C42 C47 123.5(8) . . ?
C42 C43 C44 121.1(10) . . ?
C45 C44 C43 119.5(10) . . ?
C44 C45 C46 122.7(10) . . ?
C45 C46 C41 117.8(9) . . ?
C45 C46 C53 117.0(9) . . ?
C41 C46 C53 125.1(9) . . ?
C52 C47 C48 119.3(9) . . ?
C52 C47 C42 121.8(9) . . ?
C48 C47 C42 118.8(9) . . ?
C49 C48 C47 122.3(11) . . ?
C48 C49 C50 117.6(11) . . ?
C51 C50 C49 120.5(11) . . ?
C50 C51 C52 120.2(11) . . ?
C47 C52 C51 120.0(10) . . ?
C58 C53 C54 117.7(9) . . ?
C58 C53 C46 119.5(9) . . ?
C54 C53 C46 122.6(8) . . ?
C55 C54 C53 121.7(9) . . ?
C54 C55 C56 119.0(10) . . ?
C57 C56 C55 119.3(10) . . ?
C58 C57 C56 120.2(10) . . ?
C57 C58 C53 122.1(10) . . ?
C66 C61 C62 118.2(7) . . ?
C66 C61 S8 119.9(6) . . ?
C62 C61 S8 121.6(6) . . ?
C63 C62 C61 119.4(8) . . ?
C63 C62 C67 117.9(8) . . ?
C61 C62 C67 122.6(7) . . ?
C64 C63 C62 121.5(9) . . ?
C63 C64 C65 120.5(9) . . ?
C64 C65 C66 119.9(9) . . ?
C61 C66 C65 120.3(8) . . ?
C61 C66 C73 121.3(7) . . ?
C65 C66 C73 118.2(7) . . ?
C68 C67 C72 117.5(9) . . ?
C68 C67 C62 123.7(8) . . ?
C72 C67 C62 118.6(8) . . ?
C69 C68 C67 120.8(10) . . ?
C70 C69 C68 120.5(10) . . ?
C69 C70 C71 120.8(10) . . ?
C70 C71 C72 118.8(9) . . ?
C71 C72 C67 121.5(9) . . ?
C74 C73 C78 119.2(9) . . ?
C74 C73 C66 117.7(8) . . ?
C78 C73 C66 123.0(8) . . ?
C73 C74 C75 121.2(10) . . ?
C76 C75 C74 120.1(11) . . ?
C75 C76 C77 118.3(11) . . ?
C76 C77 C78 121.7(11) . . ?
C73 C78 C77 119.3(10) . . ?
C113 N101 C113 110.3(12) 2 . ?
C113 N101 C111 111.0(7) 2 2 ?
C113 N101 C111 105.8(7) . 2 ?
C113 N101 C111 105.8(7) 2 . ?
C113 N101 C111 111.0(7) . . ?
C111 N101 C111 113.0(11) 2 . ?
C112 C111 N101 115.4(8) . . ?
N101 C113 C114 113.8(9) . . ?
C121 N102 C121 149.0(19) 2_565 . ?
C121 N102 C127 64.7(12) 2_565 . ?
C121 N102 C127 113.8(13) . . ?
C121 N102 C127 113.8(13) 2_565 2_565 ?
C121 N102 C127 64.7(12) . 2_565 ?
C127 N102 C127 174.9(17) . 2_565 ?
C121 N102 C123 115.9(13) 2_565 2_565 ?
C121 N102 C123 92.3(12) . 2_565 ?
C127 N102 C123 76.7(11) . 2_565 ?
C127 N102 C123 108.0(12) 2_565 2_565 ?
C121 N102 C123 92.3(12) 2_565 . ?
C121 N102 C123 115.9(13) . . ?
C127 N102 C123 108.0(12) . . ?
C127 N102 C123 76.7(11) 2_565 . ?
C123 N102 C123 53.2(17) 2_565 . ?
C121 N102 C125 113.0(12) 2_565 2_565 ?
C121 N102 C125 46.1(11) . 2_565 ?
C127 N102 C125 70.9(11) . 2_565 ?
C127 N102 C125 106.0(12) 2_565 2_565 ?
C123 N102 C125 98.6(11) 2_565 2_565 ?
C123 N102 C125 149.4(12) . 2_565 ?
C121 N102 C125 46.1(11) 2_565 . ?
C121 N102 C125 113.0(12) . . ?
C127 N102 C125 106.0(12) . . ?
C127 N102 C125 70.9(11) 2_565 . ?
C123 N102 C125 149.4(12) 2_565 . ?
C123 N102 C125 98.6(11) . . ?
C125 N102 C125 111.2(15) 2_565 . ?
C125 C121 N102 77.8(16) 2_565 . ?
C125 C121 C127 132(2) 2_565 2_565 ?
N102 C121 C127 62.7(10) . 2_565 ?
C125 C121 C122 167.4(18) 2_565 . ?
N102 C121 C122 112.6(14) . . ?
C127 C121 C122 53.8(12) 2_565 . ?
C127 C122 C121 60.7(11) 2_565 . ?
C124 C123 C123 55.6(9) . 2_565 ?
C124 C123 N102 119.0(15) . . ?
C123 C123 N102 63.4(8) 2_565 . ?
C124 C123 C127 134.0(16) . 2_565 ?
C123 C123 C127 96.8(14) 2_565 2_565 ?
N102 C123 C127 51.2(9) . 2_565 ?
C123 C124 C123 68.7(18) . 2_565 ?
C121 C125 C126 96.5(19) 2_565 . ?
C121 C125 N102 56.1(12) 2_565 . ?
C126 C125 N102 111.6(15) . . ?
C121 C125 C127 105.6(16) 2_565 2_565 ?
C126 C125 C127 125.8(17) . 2_565 ?
N102 C125 C127 52.5(8) . 2_565 ?
C122 C127 N102 114.1(14) 2_565 . ?
C122 C127 C121 65.5(13) 2_565 2_565 ?
N102 C127 C121 52.6(10) . 2_565 ?
C122 C127 C125 154.2(17) 2_565 2_565 ?
N102 C127 C125 56.6(10) . 2_565 ?
C121 C127 C125 94.4(14) 2_565 2_565 ?
C122 C127 C123 114.7(14) 2_565 2_565 ?
N102 C127 C123 52.1(8) . 2_565 ?
C121 C127 C123 90.5(13) 2_565 2_565 ?
C125 C127 C123 79.8(12) 2_565 2_565 ?
C133 N103 C135 99.3(10) . 3_556 ?
C133 N103 C135 99.3(10) . . ?
C135 N103 C135 161(2) 3_556 . ?
C133 N103 C131 104.0(9) . . ?
C135 N103 C131 129(2) 3_556 . ?
C135 N103 C131 45(2) . . ?
C133 N103 C131 104.0(9) . 3_556 ?
C135 N103 C131 45(2) 3_556 3_556 ?
C135 N103 C131 129(2) . 3_556 ?
C131 N103 C131 152.1(19) . 3_556 ?
C136 C131 C135 49(4) . . ?
C136 C131 N103 114(2) . . ?
C135 C131 N103 79(3) . . ?
C136 C131 C132 162(4) . . ?
C135 C131 C132 125(3) . . ?
N103 C131 C132 77(3) . . ?
N103 C133 C134 113.3(12) . . ?
N103 C133 C134 113.3(12) . 3_556 ?
C134 C133 C134 133(2) . 3_556 ?
C136 C135 C131 54(3) . . ?
C136 C135 N103 99(2) . . ?
C131 C135 N103 56(3) . . ?
C131 C136 C135 77(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 S3 2.252(2) . ?
Fe1 S5 2.285(3) . ?
Fe1 S2 2.290(3) . ?
Fe1 S1 2.321(3) . ?
Fe1 Fe3 2.7607(17) . ?
Fe1 Fe4 2.7696(17) . ?
Fe1 Fe2 2.7769(17) . ?
Fe2 S4 2.259(3) . ?
Fe2 S6 2.278(3) . ?
Fe2 S1 2.294(3) . ?
Fe2 S2 2.314(2) . ?
Fe2 Fe4 2.7545(17) . ?
Fe2 Fe3 2.7596(17) . ?
Fe3 S4 2.274(3) . ?
Fe3 S1 2.282(3) . ?
Fe3 S7 2.291(3) . ?
Fe3 S3 2.308(2) . ?
Fe3 Fe4 2.7319(16) . ?
Fe4 S2 2.257(3) . ?
Fe4 S3 2.284(2) . ?
Fe4 S8 2.295(2) . ?
Fe4 S4 2.314(2) . ?
S5 C1 1.770(11) . ?
S6 C21 1.766(9) . ?
S7 C41 1.787(9) . ?
S8 C61 1.761(8) . ?
C1 C6 1.387(15) . ?
C1 C2 1.422(15) . ?
C2 C3 1.386(19) . ?
C2 C7 1.515(18) . ?
C3 C4 1.34(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.389(17) . ?
C6 C13 1.499(18) . ?
C7 C8 1.375(18) . ?
C7 C12 1.414(18) . ?
C8 C9 1.386(18) . ?
C9 C10 1.26(2) . ?
C10 C11 1.38(3) . ?
C11 C12 1.41(3) . ?
C13 C14 1.339(18) . ?
C13 C18 1.436(19) . ?
C14 C15 1.44(2) . ?
C15 C16 1.30(2) . ?
C16 C17 1.32(2) . ?
C17 C18 1.37(2) . ?
C21 C22 1.413(13) . ?
C21 C26 1.408(12) . ?
C22 C23 1.414(13) . ?
C22 C27 1.507(13) . ?
C23 C24 1.408(14) . ?
C24 C25 1.357(15) . ?
C25 C26 1.391(14) . ?
C26 C33 1.484(14) . ?
C27 C32 1.360(15) . ?
C27 C28 1.367(14) . ?
C28 C29 1.411(16) . ?
C29 C30 1.30(2) . ?
C30 C31 1.34(2) . ?
C31 C32 1.460(19) . ?
C33 C38 1.372(16) . ?
C33 C34 1.410(15) . ?
C34 C35 1.396(19) . ?
C35 C36 1.31(2) . ?
C36 C37 1.40(2) . ?
C37 C38 1.451(17) . ?
C41 C42 1.419(12) . ?
C41 C46 1.433(13) . ?
C42 C43 1.376(13) . ?
C42 C47 1.457(13) . ?
C43 C44 1.403(15) . ?
C44 C45 1.360(15) . ?
C45 C46 1.382(14) . ?
C46 C53 1.484(13) . ?
C47 C52 1.362(13) . ?
C47 C48 1.397(14) . ?
C48 C49 1.385(15) . ?
C49 C50 1.404(17) . ?
C50 C51 1.384(16) . ?
C51 C52 1.403(15) . ?
C53 C58 1.386(14) . ?
C53 C54 1.395(13) . ?
C54 C55 1.382(13) . ?
C55 C56 1.398(14) . ?
C56 C57 1.402(15) . ?
C57 C58 1.350(14) . ?
C61 C66 1.402(11) . ?
C61 C62 1.431(11) . ?
C62 C63 1.398(12) . ?
C62 C67 1.502(12) . ?
C63 C64 1.361(13) . ?
C64 C65 1.384(14) . ?
C65 C66 1.414(12) . ?
C66 C73 1.518(12) . ?
C67 C68 1.388(12) . ?
C67 C72 1.389(12) . ?
C68 C69 1.356(13) . ?
C69 C70 1.362(14) . ?
C70 C71 1.366(14) . ?
C71 C72 1.375(13) . ?
C73 C74 1.352(13) . ?
C73 C78 1.381(12) . ?
C74 C75 1.413(14) . ?
C75 C76 1.355(15) . ?
C76 C77 1.386(16) . ?
C77 C78 1.388(14) . ?
N101 C113 1.471(13) 2 ?
N101 C113 1.471(13) . ?
N101 C111 1.511(13) 2 ?
N101 C111 1.511(13) . ?
C111 C112 1.473(16) . ?
C113 C114 1.527(18) . ?
N102 C121 1.414(18) 2_565 ?
N102 C121 1.414(18) . ?
N102 C127 1.58(2) . ?
N102 C127 1.58(2) 2_565 ?
N102 C123 1.60(2) 2_565 ?
N102 C123 1.60(2) . ?
N102 C125 1.66(2) 2_565 ?
N102 C125 1.66(2) . ?
C121 C125 1.23(3) 2_565 ?
C121 C127 1.61(3) 2_565 ?
C121 C122 1.68(3) . ?
C122 C127 1.49(3) 2_565 ?
C123 C124 1.27(2) . ?
C123 C123 1.44(4) 2_565 ?
C123 C127 1.98(3) 2_565 ?
C124 C123 1.27(2) 2_565 ?
C125 C121 1.23(3) 2_565 ?
C125 C126 1.57(3) . ?
C125 C127 1.89(3) 2_565 ?
C127 C122 1.49(3) 2_565 ?
C127 C121 1.61(3) 2_565 ?
C127 C125 1.89(3) 2_565 ?
C127 C123 1.98(3) 2_565 ?
N103 C133 1.51(2) . ?
N103 C135 2.10(5) 3_556 ?
N103 C135 2.10(5) . ?
N103 C131 1.77(6) . ?
N103 C131 1.77(6) 3_556 ?
C131 C136 1.27(8) . ?
C131 C135 1.53(6) . ?
C131 C132 1.89(7) . ?
C133 C134 1.67(3) . ?
C133 C134 1.67(3) 3_556 ?
C135 C136 1.19(5) . ?
O201 C201 1.68(8) . ?
O202 C202 1.71(4) . ?
