#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:30:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179331 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/28/4322895.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_4322895
loop_
_publ_author_name
'Frank Osterloh'
'Wolfgang Saak'
'Siegfried Pohl'
'Monika Kroeckel'
'Christian Meier'
'Alfred X. Trautwein'
_publ_section_title
;
 Synthesis and Characterization of Neutral Hexanuclear Iron Sulfur
 Clusters Containing Stair-like [Fe6(μ3-S)4(μ2-SR)4] and Nest-like
 [Fe6(μ3-S)2(μ2-S)2(μ4-S)(μ2-SR)4] Core Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3581
_journal_page_last               3587
_journal_paper_doi               10.1021/ic980039t
_journal_volume                  37
_journal_year                    1998
_chemical_formula_structural     '[(FeL)2Fe4S5]'
_chemical_formula_sum            'C28 H60 Fe6 N6 O2 S9'
_chemical_formula_weight         1136.46
_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
_cell_angle_alpha                101.810(10)
_cell_angle_beta                 91.940(10)
_cell_angle_gamma                97.010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4090(10)
_cell_length_b                   10.8600(10)
_cell_length_c                   23.815(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2359.8(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7118
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.226
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_obs          0.0566
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+4.7985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1384
_refine_ls_wR_factor_obs         0.1122
_reflns_number_observed          4009
_reflns_number_total             6555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980039t_2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'triclin' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+4.7985P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+4.7985P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322895
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe -0.13339(13) 0.43733(11) 0.32919(5) 0.0361(3) Uani 1 d . .
Fe2 Fe -0.02658(13) 0.64963(11) 0.28181(5) 0.0402(3) Uani 1 d . .
Fe3 Fe 0.11858(14) 0.45303(11) 0.26283(5) 0.0392(3) Uani 1 d . .
Fe4 Fe 0.15697(14) 0.77001(12) 0.21906(6) 0.0419(3) Uani 1 d . .
Fe5 Fe 0.29942(14) 0.56844(11) 0.19631(5) 0.0415(3) Uani 1 d . .
Fe6 Fe 0.39753(13) 0.78730(11) 0.14857(5) 0.0352(3) Uani 1 d . .
S1 S -0.2593(2) 0.5496(2) 0.27065(10) 0.0471(6) Uani 1 d . .
S2 S -0.0625(3) 0.2833(2) 0.25057(10) 0.0474(6) Uani 1 d . .
S3 S 0.0790(2) 0.5688(2) 0.35251(9) 0.0392(5) Uani 1 d . .
S4 S 0.0302(3) 0.8549(2) 0.28946(11) 0.0554(7) Uani 1 d . .
S5 S 0.0524(2) 0.5616(2) 0.19371(10) 0.0435(6) Uani 1 d . .
S6 S 0.3392(3) 0.4206(2) 0.24373(11) 0.0514(6) Uani 1 d . .
S7 S 0.3448(3) 0.5647(2) 0.10036(10) 0.0481(6) Uani 1 d . .
S8 S 0.3953(2) 0.7700(2) 0.24260(9) 0.0399(5) Uani 1 d . .
S9 S 0.1590(3) 0.8360(2) 0.13240(11) 0.0506(6) Uani 1 d . .
N1 N -0.2880(7) 0.5126(7) 0.3930(3) 0.043(2) Uani 1 d . .
N2 N -0.1108(7) 0.2778(6) 0.3761(3) 0.041(2) Uani 1 d . .
N3 N 0.6184(7) 0.7568(6) 0.1242(3) 0.037(2) Uani 1 d . .
N4 N 0.4529(8) 0.9986(6) 0.1557(3) 0.045(2) Uani 1 d . .
C1 C -0.3443(10) 0.6513(9) 0.3263(4) 0.053(3) Uani 1 d . .
H1A H -0.3277(10) 0.7379(9) 0.3209(4) 0.064 Uiso 1 calc R .
H1B H -0.4470(10) 0.6247(9) 0.3225(4) 0.064 Uiso 1 calc R .
C2 C -0.2887(10) 0.6476(8) 0.3859(4) 0.047(2) Uani 1 d . .
H2A H -0.3487(10) 0.6904(8) 0.4139(4) 0.057 Uiso 1 calc R .
H2B H -0.1921(10) 0.6924(8) 0.3930(4) 0.057 Uiso 1 calc R .
C3 C -0.2312(10) 0.5201(8) 0.4526(4) 0.050(2) Uani 1 d . .
H3A H -0.2969(10) 0.5596(8) 0.4789(4) 0.060 Uiso 1 calc R .
H3B H -0.1402(10) 0.5751(8) 0.4590(4) 0.060 Uiso 1 calc R .
C4 C -0.2084(11) 0.3935(9) 0.4674(4) 0.058(3) Uani 1 d . .
H4A H -0.1907(11) 0.4069(9) 0.5088(4) 0.069 Uiso 1 calc R .
H4B H -0.2966(11) 0.3355(9) 0.4571(4) 0.069 Uiso 1 calc R .
C5 C -0.0874(11) 0.3306(9) 0.4389(4) 0.055(3) Uani 1 d . .
H5A H -0.0016(11) 0.3922(9) 0.4454(4) 0.066 Uiso 1 calc R .
H5B H -0.0692(11) 0.2623(9) 0.4577(4) 0.066 Uiso 1 calc R .
C6 C 0.0220(10) 0.2296(9) 0.3544(4) 0.053(3) Uani 1 d . .
H6A H 0.1011(10) 0.2977(9) 0.3653(4) 0.063 Uiso 1 calc R .
H6B H 0.0413(10) 0.1622(9) 0.3736(4) 0.063 Uiso 1 calc R .
C7 C 0.0201(11) 0.1808(8) 0.2918(4) 0.058(3) Uani 1 d . .
H7A H -0.0330(11) 0.0962(8) 0.2822(4) 0.070 Uiso 1 calc R .
H7B H 0.1176(11) 0.1747(8) 0.2807(4) 0.070 Uiso 1 calc R .
C8 C -0.4356(9) 0.4430(9) 0.3815(4) 0.055(3) Uani 1 d . .
H8A H -0.4342(9) 0.3597(9) 0.3902(4) 0.066 Uiso 1 calc R .
H8B H -0.4609(9) 0.4305(9) 0.3407(4) 0.066 Uiso 1 calc R .
C9 C -0.5547(11) 0.5051(11) 0.4145(5) 0.078(3) Uani 1 d . .
H9A H -0.6447(11) 0.4520(11) 0.4037(5) 0.117 Uiso 1 calc R .
H9B H -0.5604(11) 0.5865(11) 0.4053(5) 0.117 Uiso 1 calc R .
H9C H -0.5334(11) 0.5156(11) 0.4550(5) 0.117 Uiso 1 calc R .
C10 C -0.2336(10) 0.1752(8) 0.3629(4) 0.059(3) Uani 1 d . .
H10A H -0.2512(10) 0.1521(8) 0.3215(4) 0.070 Uiso 1 calc R .
H10B H -0.3177(10) 0.2096(8) 0.3786(4) 0.070 Uiso 1 calc R .
C11 C -0.2205(14) 0.0534(10) 0.3847(6) 0.096(4) Uani 1 d . .
H11A H -0.3064(14) -0.0052(10) 0.3733(6) 0.144 Uiso 1 calc R .
H11B H -0.2072(14) 0.0734(10) 0.4259(6) 0.144 Uiso 1 calc R .
H11C H -0.1398(14) 0.0159(10) 0.3687(6) 0.144 Uiso 1 calc R .
C12 C 0.5280(11) 0.5254(9) 0.0964(5) 0.061(3) Uani 1 d . .
H12A H 0.5324(11) 0.4467(9) 0.1093(5) 0.073 Uiso 1 calc R .
H12B H 0.5539(11) 0.5123(9) 0.0568(5) 0.073 Uiso 1 calc R .
C13 C 0.6342(10) 0.6282(8) 0.1327(4) 0.050(2) Uani 1 d . .
H13A H 0.6231(10) 0.6262(8) 0.1729(4) 0.060 Uiso 1 calc R .
H13B H 0.7305(10) 0.6105(8) 0.1238(4) 0.060 Uiso 1 calc R .
C14 C 0.7254(10) 0.8474(9) 0.1640(4) 0.056(3) Uani 1 d . .
H14A H 0.8204(10) 0.8283(9) 0.1536(4) 0.067 Uiso 1 calc R .
H14B H 0.7130(10) 0.8332(9) 0.2025(4) 0.067 Uiso 1 calc R .
C15 C 0.7195(11) 0.9852(9) 0.1652(4) 0.065(3) Uani 1 d . .
H15A H 0.7235(11) 0.9978(9) 0.1261(4) 0.078 Uiso 1 calc R .
H15B H 0.8048(11) 1.0336(9) 0.1867(4) 0.078 Uiso 1 calc R .
C16 C 0.5890(11) 1.0405(8) 0.1910(4) 0.059(3) Uani 1 d . .
H16A H 0.5769(11) 1.0180(8) 0.2280(4) 0.070 Uiso 1 calc R .
H16B H 0.6082(11) 1.1323(8) 0.1976(4) 0.070 Uiso 1 calc R .
C17 C 0.3362(12) 1.0518(8) 0.1888(4) 0.061(3) Uani 1 d . .
H17A H 0.3542(12) 1.1437(8) 0.1964(4) 0.073 Uiso 1 calc R .
H17B H 0.3351(12) 1.0258(8) 0.2254(4) 0.073 Uiso 1 calc R .
C18 C 0.1933(12) 1.0083(9) 0.1571(5) 0.066(3) Uani 1 d . .
H18A H 0.1884(12) 1.0478(9) 0.1242(5) 0.079 Uiso 1 calc R .
H18B H 0.1189(12) 1.0360(9) 0.1821(5) 0.079 Uiso 1 calc R .
C19 C 0.6384(10) 0.7637(9) 0.0631(4) 0.052(3) Uani 1 d . .
H19A H 0.6321(10) 0.8500(9) 0.0592(4) 0.063 Uiso 1 calc R .
H19B H 0.5595(10) 0.7096(9) 0.0396(4) 0.063 Uiso 1 calc R .
C20 C 0.7793(12) 0.7253(11) 0.0389(5) 0.081(4) Uani 1 d . .
H20A H 0.7815(12) 0.7333(11) -0.0004(5) 0.122 Uiso 1 calc R .
H20B H 0.7858(12) 0.6389(11) 0.0412(5) 0.122 Uiso 1 calc R .
H20C H 0.8587(12) 0.7796(11) 0.0610(5) 0.122 Uiso 1 calc R .
C21 C 0.4567(11) 1.0405(8) 0.0995(4) 0.054(3) Uani 1 d . .
H21A H 0.3675(11) 1.0043(8) 0.0773(4) 0.065 Uiso 1 calc R .
H21B H 0.5337(11) 1.0044(8) 0.0785(4) 0.065 Uiso 1 calc R .
C22 C 0.4770(14) 1.1813(9) 0.1019(5) 0.087(4) Uani 1 d . .
H22A H 0.4778(14) 1.1963(9) 0.0636(5) 0.131 Uiso 1 calc R .
H22B H 0.5665(14) 1.2188(9) 0.1225(5) 0.131 Uiso 1 calc R .
H22C H 0.3998(14) 1.2186(9) 0.1212(5) 0.131 Uiso 1 calc R .
O1 O 0.2198(10) 0.9560(9) -0.0164(4) 0.108(2) Uiso 1 d D .
C23 C 0.2127(16) 0.8379(14) -0.0166(6) 0.108(2) Uiso 1 d D .
N5 N 0.1115(13) 0.7601(11) -0.0484(5) 0.108(2) Uiso 1 d D .
C24 C 0.0078(14) 0.7847(12) -0.0850(6) 0.108(2) Uiso 1 d D .
H24A H -0.0514(14) 0.7069(12) -0.1023(6) 0.161 Uiso 1 calc R .
H24B H 0.0525(14) 0.8217(12) -0.1143(6) 0.161 Uiso 1 calc R .
H24C H -0.0502(14) 0.8426(12) -0.0637(6) 0.161 Uiso 1 calc R .
C25 C 0.1053(15) 0.6262(12) -0.0424(6) 0.108(2) Uiso 1 d D .
H25A H 0.0282(15) 0.5751(12) -0.0672(6) 0.161 Uiso 1 calc R .
H25B H 0.0895(15) 0.6213(12) -0.0033(6) 0.161 Uiso 1 calc R .
H25C H 0.1944(15) 0.5957(12) -0.0528(6) 0.161 Uiso 1 calc R .
O2 O 0.4386(22) 0.1970(19) 0.4662(8) 0.275(6) Uiso 1 d D .
C26 C 0.3456(34) 0.0959(25) 0.4702(11) 0.275(6) Uiso 1 d D .
N6 N 0.3245(28) 0.0052(21) 0.4254(11) 0.275(6) Uiso 1 d D .
C27 C 0.3315(30) -0.1177(22) 0.4158(11) 0.275(6) Uiso 1 d D .
H27A H 0.3061(30) -0.1545(22) 0.3760(11) 0.412 Uiso 1 calc R .
H27B H 0.2661(30) -0.1563(22) 0.4392(11) 0.412 Uiso 1 calc R .
H27C H 0.4274(30) -0.1318(22) 0.4252(11) 0.412 Uiso 1 calc R .
C28 C 0.3678(30) 0.0631(23) 0.3724(10) 0.275(6) Uiso 1 d D .
H28A H 0.3520(30) -0.0021(23) 0.3380(10) 0.412 Uiso 1 calc R .
H28B H 0.4673(30) 0.0978(23) 0.3773(10) 0.412 Uiso 1 calc R .
H28C H 0.3105(30) 0.1291(23) 0.3693(10) 0.412 Uiso 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'
S S 0.1246 0.1234 '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'
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
N1 Fe1 N2 89.6(2) . . ?
N1 Fe1 S3 106.5(2) . . ?
N2 Fe1 S3 103.9(2) . . ?
N1 Fe1 S1 81.6(2) . . ?
N2 Fe1 S1 154.4(2) . . ?
S3 Fe1 S1 101.62(9) . . ?
N1 Fe1 S2 153.5(2) . . ?
N2 Fe1 S2 81.2(2) . . ?
S3 Fe1 S2 99.91(9) . . ?
S1 Fe1 S2 96.08(9) . . ?
N1 Fe1 Fe2 104.6(2) . . ?
N2 Fe1 Fe2 154.2(2) . . ?
S3 Fe1 Fe2 51.67(6) . . ?
S1 Fe1 Fe2 51.04(6) . . ?
S2 Fe1 Fe2 93.90(7) . . ?
N1 Fe1 Fe3 155.3(2) . . ?
N2 Fe1 Fe3 105.3(2) . . ?
S3 Fe1 Fe3 51.29(7) . . ?
S1 Fe1 Fe3 91.93(7) . . ?
S2 Fe1 Fe3 50.67(6) . . ?
Fe2 Fe1 Fe3 54.63(4) . . ?
S4 Fe2 S3 114.60(10) . . ?
S4 Fe2 S1 123.51(11) . . ?
S3 Fe2 S1 104.32(9) . . ?
S4 Fe2 S5 104.04(10) . . ?
S3 Fe2 S5 109.56(10) . . ?
S1 Fe2 S5 99.26(10) . . ?
S4 Fe2 Fe3 134.36(9) . . ?
S3 Fe2 Fe3 55.26(7) . . ?
S1 Fe2 Fe3 101.15(8) . . ?
S5 Fe2 Fe3 55.43(7) . . ?
S4 Fe2 Fe4 52.09(8) . . ?
S3 Fe2 Fe4 115.52(8) . . ?
S1 Fe2 Fe4 137.21(8) . . ?
S5 Fe2 Fe4 53.95(7) . . ?
Fe3 Fe2 Fe4 89.69(6) . . ?
S4 Fe2 Fe1 150.95(9) . . ?
S3 Fe2 Fe1 51.31(6) . . ?
S1 Fe2 Fe1 54.16(7) . . ?
S5 Fe2 Fe1 104.82(7) . . ?
Fe3 Fe2 Fe1 63.48(5) . . ?
Fe4 Fe2 Fe1 153.13(7) . . ?
S6 Fe3 S3 118.29(10) . . ?
S6 Fe3 S2 120.22(10) . . ?
S3 Fe3 S2 102.17(9) . . ?
S6 Fe3 S5 103.47(10) . . ?
S3 Fe3 S5 108.69(9) . . ?
S2 Fe3 S5 102.66(9) . . ?
S6 Fe3 Fe2 136.59(8) . . ?
S3 Fe3 Fe2 54.85(7) . . ?
S2 Fe3 Fe2 102.20(8) . . ?
S5 Fe3 Fe2 54.94(7) . . ?
S6 Fe3 Fe5 51.78(7) . . ?
S3 Fe3 Fe5 117.63(7) . . ?
S2 Fe3 Fe5 138.03(8) . . ?
S5 Fe3 Fe5 53.80(7) . . ?
Fe2 Fe3 Fe5 90.97(5) . . ?
S6 Fe3 Fe1 153.32(9) . . ?
S3 Fe3 Fe1 50.60(6) . . ?
S2 Fe3 Fe1 53.70(7) . . ?
S5 Fe3 Fe1 103.19(8) . . ?
Fe2 Fe3 Fe1 61.89(4) . . ?
Fe5 Fe3 Fe1 152.65(6) . . ?
S4 Fe4 S8 115.79(11) . . ?
S4 Fe4 S5 103.93(10) . . ?
S8 Fe4 S5 107.63(10) . . ?
S4 Fe4 S9 121.38(10) . . ?
S8 Fe4 S9 103.44(9) . . ?
S5 Fe4 S9 103.41(10) . . ?
S4 Fe4 Fe5 135.96(8) . . ?
S8 Fe4 Fe5 54.45(7) . . ?
S5 Fe4 Fe5 54.76(7) . . ?
S9 Fe4 Fe5 101.99(8) . . ?
S4 Fe4 Fe2 51.85(7) . . ?
S8 Fe4 Fe2 114.81(8) . . ?
S5 Fe4 Fe2 54.07(7) . . ?
S9 Fe4 Fe2 139.68(9) . . ?
Fe5 Fe4 Fe2 90.67(5) . . ?
S4 Fe4 Fe6 150.53(9) . . ?
S8 Fe4 Fe6 51.01(6) . . ?
S5 Fe4 Fe6 105.35(8) . . ?
S9 Fe4 Fe6 53.88(7) . . ?
Fe5 Fe4 Fe6 62.99(5) . . ?
Fe2 Fe4 Fe6 153.66(6) . . ?
S6 Fe5 S8 113.85(10) . . ?
S6 Fe5 S5 103.46(10) . . ?
S8 Fe5 S5 107.12(10) . . ?
S6 Fe5 S7 125.69(11) . . ?
S8 Fe5 S7 103.44(9) . . ?
S5 Fe5 S7 101.42(10) . . ?
S6 Fe5 Fe4 133.41(9) . . ?
S8 Fe5 Fe4 54.26(7) . . ?
S5 Fe5 Fe4 54.43(7) . . ?
S7 Fe5 Fe4 100.19(8) . . ?
S6 Fe5 Fe3 51.51(7) . . ?
S8 Fe5 Fe3 112.02(8) . . ?
S5 Fe5 Fe3 54.06(7) . . ?
S7 Fe5 Fe3 141.27(8) . . ?
Fe4 Fe5 Fe3 88.61(5) . . ?
S6 Fe5 Fe6 151.55(9) . . ?
S8 Fe5 Fe6 50.49(6) . . ?
S5 Fe5 Fe6 104.15(7) . . ?
S7 Fe5 Fe6 54.16(6) . . ?
Fe4 Fe5 Fe6 61.83(4) . . ?
Fe3 Fe5 Fe6 150.40(6) . . ?
N3 Fe6 N4 90.6(3) . . ?
N3 Fe6 S8 104.4(2) . . ?
N4 Fe6 S8 102.6(2) . . ?
N3 Fe6 S9 154.5(2) . . ?
N4 Fe6 S9 82.0(2) . . ?
S8 Fe6 S9 101.05(9) . . ?
N3 Fe6 S7 82.2(2) . . ?
N4 Fe6 S7 156.8(2) . . ?
S8 Fe6 S7 100.58(9) . . ?
S9 Fe6 S7 95.03(10) . . ?
N3 Fe6 Fe4 153.8(2) . . ?
N4 Fe6 Fe4 103.1(2) . . ?
S8 Fe6 Fe4 51.24(7) . . ?
S9 Fe6 Fe4 51.19(7) . . ?
S7 Fe6 Fe4 92.47(7) . . ?
N3 Fe6 Fe5 103.7(2) . . ?
N4 Fe6 Fe5 152.0(2) . . ?
S8 Fe6 Fe5 50.89(6) . . ?
S9 Fe6 Fe5 93.71(7) . . ?
S7 Fe6 Fe5 50.84(6) . . ?
Fe4 Fe6 Fe5 55.18(4) . . ?
C1 S1 Fe2 101.5(3) . . ?
C1 S1 Fe1 99.6(3) . . ?
Fe2 S1 Fe1 74.79(8) . . ?
C7 S2 Fe3 100.1(3) . . ?
C7 S2 Fe1 99.4(3) . . ?
Fe3 S2 Fe1 75.62(8) . . ?
Fe1 S3 Fe2 77.02(8) . . ?
Fe1 S3 Fe3 78.11(8) . . ?
Fe2 S3 Fe3 69.89(8) . . ?
Fe2 S4 Fe4 76.07(9) . . ?
Fe4 S5 Fe2 71.98(8) . . ?
Fe4 S5 Fe5 70.81(8) . . ?
Fe2 S5 Fe5 111.97(10) . . ?
Fe4 S5 Fe3 109.40(10) . . ?
Fe2 S5 Fe3 69.62(8) . . ?
Fe5 S5 Fe3 72.14(8) . . ?
Fe3 S6 Fe5 76.71(9) . . ?
C12 S7 Fe5 102.6(3) . . ?
C12 S7 Fe6 98.8(3) . . ?
Fe5 S7 Fe6 74.99(8) . . ?
Fe6 S8 Fe4 77.75(8) . . ?
Fe6 S8 Fe5 78.62(8) . . ?
Fe4 S8 Fe5 71.29(8) . . ?
C18 S9 Fe4 101.2(3) . . ?
C18 S9 Fe6 98.7(4) . . ?
Fe4 S9 Fe6 74.92(8) . . ?
C8 N1 C3 112.2(7) . . ?
C8 N1 C2 109.7(7) . . ?
C3 N1 C2 106.6(7) . . ?
C8 N1 Fe1 113.5(5) . . ?
C3 N1 Fe1 110.9(5) . . ?
C2 N1 Fe1 103.3(5) . . ?
C6 N2 C10 110.3(7) . . ?
C6 N2 C5 108.8(7) . . ?
C10 N2 C5 111.7(7) . . ?
C6 N2 Fe1 103.1(5) . . ?
C10 N2 Fe1 112.8(5) . . ?
C5 N2 Fe1 109.6(5) . . ?
C13 N3 C19 110.0(7) . . ?
C13 N3 C14 107.6(7) . . ?
C19 N3 C14 112.0(7) . . ?
C13 N3 Fe6 105.0(5) . . ?
C19 N3 Fe6 111.5(5) . . ?
C14 N3 Fe6 110.3(5) . . ?
C16 N4 C17 108.3(7) . . ?
C16 N4 C21 112.3(7) . . ?
C17 N4 C21 109.5(7) . . ?
C16 N4 Fe6 108.1(5) . . ?
C17 N4 Fe6 103.1(5) . . ?
C21 N4 Fe6 115.0(5) . . ?
C2 C1 S1 112.5(6) . . ?
C1 C2 N1 111.1(7) . . ?
N1 C3 C4 115.4(7) . . ?
C5 C4 C3 115.8(8) . . ?
N2 C5 C4 116.0(8) . . ?
C7 C6 N2 115.8(8) . . ?
C6 C7 S2 112.3(6) . . ?
N1 C8 C9 116.8(8) . . ?
N2 C10 C11 117.6(9) . . ?
C13 C12 S7 112.0(6) . . ?
N3 C13 C12 113.8(7) . . ?
N3 C14 C15 116.0(8) . . ?
C14 C15 C16 116.6(8) . . ?
N4 C16 C15 115.3(8) . . ?
N4 C17 C18 111.6(8) . . ?
C17 C18 S9 112.8(7) . . ?
N3 C19 C20 116.1(8) . . ?
N4 C21 C22 117.1(8) . . ?
O1 C23 N5 118.6(13) . . ?
C23 N5 C24 129.4(12) . . ?
C23 N5 C25 114.6(12) . . ?
C24 N5 C25 116.0(11) . . ?
N6 C26 O2 116.6(22) . . ?
C26 N6 C27 134.3(27) . . ?
C26 N6 C28 107.3(18) . . ?
C27 N6 C28 112.0(21) . . ?
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 N1 2.241(7) . ?
Fe1 N2 2.273(7) . ?
Fe1 S3 2.290(2) . ?
Fe1 S1 2.402(3) . ?
Fe1 S2 2.413(3) . ?
Fe1 Fe2 2.859(2) . ?
Fe1 Fe3 2.901(2) . ?
Fe2 S4 2.196(3) . ?
Fe2 S3 2.302(3) . ?
Fe2 S1 2.304(3) . ?
Fe2 S5 2.308(3) . ?
Fe2 Fe3 2.643(2) . ?
Fe2 Fe4 2.711(2) . ?
Fe3 S6 2.195(3) . ?
Fe3 S3 2.313(3) . ?
Fe3 S2 2.316(2) . ?
Fe3 S5 2.322(3) . ?
Fe3 Fe5 2.729(2) . ?
Fe4 S4 2.203(3) . ?
Fe4 S8 2.293(3) . ?
Fe4 S5 2.305(3) . ?
Fe4 S9 2.319(3) . ?
Fe4 Fe5 2.676(2) . ?
Fe4 Fe6 2.874(2) . ?
Fe5 S6 2.203(3) . ?
Fe5 S8 2.299(2) . ?
Fe5 S5 2.314(3) . ?
Fe5 S7 2.332(3) . ?
Fe5 Fe6 2.904(2) . ?
Fe6 N3 2.222(7) . ?
Fe6 N4 2.260(6) . ?
Fe6 S8 2.286(2) . ?
Fe6 S9 2.404(3) . ?
Fe6 S7 2.438(3) . ?
S1 C1 1.818(9) . ?
S2 C7 1.847(9) . ?
S7 C12 1.827(10) . ?
S9 C18 1.827(10) . ?
N1 C8 1.486(11) . ?
N1 C3 1.483(10) . ?
N1 C2 1.510(10) . ?
N2 C6 1.482(11) . ?
N2 C10 1.481(11) . ?
N2 C5 1.486(11) . ?
N3 C13 1.475(10) . ?
N3 C19 1.490(10) . ?
N3 C14 1.480(10) . ?
N4 C16 1.477(11) . ?
N4 C17 1.479(11) . ?
N4 C21 1.499(10) . ?
C1 C2 1.505(12) . ?
C3 C4 1.526(12) . ?
C4 C5 1.509(12) . ?
C6 C7 1.477(12) . ?
C8 C9 1.535(13) . ?
C10 C11 1.533(13) . ?
C12 C13 1.506(13) . ?
C14 C15 1.499(13) . ?
C15 C16 1.525(13) . ?
C17 C18 1.494(14) . ?
C19 C20 1.533(13) . ?
C21 C22 1.507(12) . ?
O1 C23 1.274(14) . ?
C23 N5 1.300(15) . ?
N5 C24 1.371(14) . ?
N5 C25 1.485(14) . ?
O2 C26 1.34(2) . ?
C26 N6 1.29(2) . ?
N6 C27 1.32(2) . ?
N6 C28 1.57(2) . ?
