#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306525.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_4306525
loop_
_publ_author_name
'Michael J. Zdilla'
'Atul K. Verma'
'Sonny C. Lee'
_publ_contact_author_address
;                                                                               
 Department of Chemistry
 University of Waterloo
 200 University Avenue West
 Waterloo, Ontario  N2L 3G1
 CANADA  
;
_publ_contact_author_email       sclee@uwaterloo.ca
_publ_contact_author_fax         519-746-0435
_publ_contact_author_name        'Sonny C. Lee'
_publ_contact_author_phone       '519-885-1211 x37501'
_publ_section_title
;
Reactivity of a Sterically Hindered Fe(II) Thiolate Dimer with Amines and
Hydrazines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11382
_journal_page_last               11390
_journal_paper_doi               10.1021/ic801349y
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis, S. C. Lee Lab'
_chemical_formula_moiety
'(Fe 2+)(S C24 H17 1-)2 (N C4 H11)2, (C7 H8)0.5'
_chemical_formula_sum            'C59.5 H60 Fe N2 S2'
_chemical_formula_weight         923.07
_chemical_melting_point          ?
_chemical_name_common
di-t-butylaminebis(2,4,6-triphenylbenzenethiolato)iron(II)
_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                104.66(3)
_cell_angle_beta                 92.79(3)
_cell_angle_gamma                95.16(3)
_cell_formula_units_Z            2
_cell_length_a                   11.188(2)
_cell_length_b                   12.099(2)
_cell_length_c                   19.913(4)
_cell_measurement_reflns_used    11543
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      1.06
_cell_volume                     2590.0(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        'DENZO-SMN, Platon, Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'CIFTAB, Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.085
_diffrn_reflns_av_sigmaI/netI    0.1572
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11543
_diffrn_reflns_theta_full        22.20
_diffrn_reflns_theta_max         22.20
_diffrn_reflns_theta_min         1.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6387
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.1226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+3.7524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                4774
_reflns_number_total             6387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801349y_si_002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2590.1(9)
_cod_original_formula_sum        'C59.50 H60 Fe N2 S2'
_cod_database_code               4306525
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 0.97227(9) 0.28495(8) 0.24460(6) 0.0312(3) Uani 1 1 d . . .
S1 S 0.91464(16) 0.12669(15) 0.15116(11) 0.0377(6) Uani 1 1 d . . .
S2 S 0.84400(16) 0.37160(15) 0.32505(10) 0.0345(5) Uani 1 1 d . . .
N1 N 1.0902(5) 0.2182(6) 0.3076(3) 0.0392(17) Uani 1 1 d . . .
H1 H 1.0519 0.2194 0.3476 0.017(18) Uiso 1 1 calc R . .
H2 H 1.0907 0.1419 0.2848 0.14(5) Uiso 1 1 calc R . .
N2 N 1.0426(7) 0.4056(5) 0.1908(4) 0.051(2) Uani 1 1 d . . .
H4 H 1.1246 0.4153 0.2008 0.07(3) Uiso 1 1 calc R . .
H3 H 1.0297 0.3696 0.1441 0.10(4) Uiso 1 1 calc R . .
C1 C 1.2183(6) 0.2617(6) 0.3311(4) 0.040(2) Uani 1 1 d . . .
C2 C 1.2198(8) 0.3843(7) 0.3760(5) 0.079(3) Uani 1 1 d . . .
H2A H 1.1773 0.3836 0.4178 0.118 Uiso 1 1 calc R . .
H2B H 1.1797 0.4303 0.3495 0.118 Uiso 1 1 calc R . .
H2C H 1.3032 0.4177 0.3895 0.118 Uiso 1 1 calc R . .
C3 C 1.2827(7) 0.2584(8) 0.2659(5) 0.078(3) Uani 1 1 d . . .
H3A H 1.2452 0.3061 0.2395 0.116 Uiso 1 1 calc R . .
H3B H 1.2773 0.1790 0.2372 0.116 Uiso 1 1 calc R . .
H3C H 1.3675 0.2879 0.2785 0.116 Uiso 1 1 calc R . .
C4 C 1.2761(7) 0.1876(7) 0.3720(5) 0.065(3) Uani 1 1 d . . .
H4A H 1.2340 0.1898 0.4143 0.098 Uiso 1 1 calc R . .
H4B H 1.3608 0.2170 0.3847 0.098 Uiso 1 1 calc R . .
H4C H 1.2706 0.1083 0.3433 0.098 Uiso 1 1 calc R . .
C5 C 1.0044(7) 0.5225(6) 0.1997(4) 0.038(2) Uani 1 1 d . . .
C6 C 1.0311(9) 0.5833(7) 0.2763(5) 0.086(4) Uani 1 1 d . . .
H6A H 1.1178 0.5889 0.2884 0.129 Uiso 1 1 calc R . .
H6B H 0.9877 0.5397 0.3045 0.129 Uiso 1 1 calc R . .
H6C H 1.0052 0.6606 0.2854 0.129 Uiso 1 1 calc R . .
C7 C 0.8732(7) 0.5113(8) 0.1780(6) 0.091(4) Uani 1 1 d . . .
H7A H 0.8597 0.4717 0.1284 0.137 Uiso 1 1 calc R . .
H7B H 0.8456 0.5879 0.1861 0.137 Uiso 1 1 calc R . .
H7C H 0.8282 0.4669 0.2052 0.137 Uiso 1 1 calc R . .
C8 C 1.0771(7) 0.5879(6) 0.1558(4) 0.056(3) Uani 1 1 d . . .
H8A H 1.1629 0.5946 0.1706 0.084 Uiso 1 1 calc R . .
H8B H 1.0509 0.6648 0.1623 0.084 Uiso 1 1 calc R . .
H8C H 1.0640 0.5461 0.1066 0.084 Uiso 1 1 calc R . .
C11 C 1.0467(6) 0.0548(5) 0.1347(4) 0.0313(19) Uani 1 1 d . . .
C12 C 1.1346(7) 0.0856(6) 0.0925(4) 0.0334(19) Uani 1 1 d . . .
C13 C 1.2343(6) 0.0265(6) 0.0803(4) 0.034(2) Uani 1 1 d . . .
H13A H 1.2912 0.0483 0.0509 0.041 Uiso 1 1 calc R . .
C14 C 1.2554(6) -0.0648(6) 0.1097(4) 0.0322(19) Uani 1 1 d . . .
C15 C 1.1695(6) -0.0922(5) 0.1525(4) 0.0310(19) Uani 1 1 d . . .
H15A H 1.1820 -0.1522 0.1741 0.037 Uiso 1 1 calc R . .
C16 C 1.0666(6) -0.0373(5) 0.1653(4) 0.0286(18) Uani 1 1 d . . .
C21 C 0.7411(6) 0.2536(6) 0.3307(4) 0.0295(18) Uani 1 1 d . . .
C22 C 0.7573(6) 0.1971(6) 0.3844(4) 0.035(2) Uani 1 1 d . . .
C23 C 0.6748(6) 0.1036(6) 0.3848(4) 0.037(2) Uani 1 1 d . . .
H23A H 0.6849 0.0660 0.4209 0.045 Uiso 1 1 calc R . .
C24 C 0.5792(7) 0.0628(6) 0.3354(4) 0.038(2) Uani 1 1 d . . .
C25 C 0.5656(6) 0.1194(6) 0.2831(4) 0.039(2) Uani 1 1 d . . .
H25A H 0.5016 0.0922 0.2479 0.046 Uiso 1 1 calc R . .
C26 C 0.6430(6) 0.2146(6) 0.2810(4) 0.0305(19) Uani 1 1 d . . .
C121 C 1.1269(7) 0.1853(6) 0.0607(4) 0.0316(19) Uani 1 1 d . . .
C122 C 1.0298(7) 0.1955(6) 0.0188(4) 0.044(2) Uani 1 1 d . . .
H12A H 0.9618 0.1397 0.0112 0.053 Uiso 1 1 calc R . .
C123 C 1.0286(8) 0.2861(7) -0.0130(4) 0.058(3) Uani 1 1 d . . .
H12B H 0.9611 0.2911 -0.0425 0.069 Uiso 1 1 calc R . .
C124 C 1.1261(9) 0.3678(7) -0.0010(4) 0.053(2) Uani 1 1 d . . .
H12C H 1.1254 0.4306 -0.0215 0.063 Uiso 1 1 calc R . .
C125 C 1.2249(8) 0.3593(6) 0.0407(5) 0.051(2) Uani 1 1 d . . .
H12D H 1.2921 0.4161 0.0491 0.061 Uiso 1 1 calc R . .
C126 C 1.2256(7) 0.2666(6) 0.0706(4) 0.040(2) Uani 1 1 d . . .
H12E H 1.2949 0.2593 0.0981 0.049 Uiso 1 1 calc R . .
C141 C 1.3627(6) -0.1277(6) 0.0967(4) 0.0332(19) Uani 1 1 d . . .
C142 C 1.3581(7) -0.2441(6) 0.0944(4) 0.041(2) Uani 1 1 d . . .
H14E H 1.2840 -0.2855 0.0989 0.050 Uiso 1 1 calc R . .
C143 C 1.4607(8) -0.2994(7) 0.0856(4) 0.053(2) Uani 1 1 d . . .
H14D H 1.4561 -0.3789 0.0837 0.063 Uiso 1 1 calc R . .
C144 C 1.5699(8) -0.2418(8) 0.0794(4) 0.057(2) Uani 1 1 d . . .
H14C H 1.6405 -0.2803 0.0746 0.068 Uiso 1 1 calc R . .
C145 C 1.5745(7) -0.1273(8) 0.0804(4) 0.055(2) Uani 1 1 d . . .
H14B H 1.6488 -0.0868 0.0753 0.066 Uiso 1 1 calc R . .
C146 C 1.4735(7) -0.0714(7) 0.0887(4) 0.041(2) Uani 1 1 d . . .
H14A H 1.4787 0.0075 0.0890 0.049 Uiso 1 1 calc R . .
C161 C 0.9831(6) -0.0765(6) 0.2134(4) 0.0333(19) Uani 1 1 d . . .
C162 C 0.8619(7) -0.1078(6) 0.1953(5) 0.049(2) Uani 1 1 d . . .
H16E H 0.8287 -0.1030 0.1514 0.059 Uiso 1 1 calc R . .
C163 C 0.7882(8) -0.1460(7) 0.2403(6) 0.066(3) Uani 1 1 d . . .
H16D H 0.7050 -0.1680 0.2272 0.079 Uiso 1 1 calc R . .
C164 C 0.8358(10) -0.1523(7) 0.3043(6) 0.067(3) Uani 1 1 d . . .
H16C H 0.7843 -0.1762 0.3357 0.081 Uiso 1 1 calc R . .
C165 C 0.9564(10) -0.1244(6) 0.3233(5) 0.061(3) Uani 1 1 d . . .
H16A H 0.9891 -0.1312 0.3668 0.073 Uiso 1 1 calc R . .
C166 C 1.0303(7) -0.0859(6) 0.2778(5) 0.048(2) Uani 1 1 d . . .
H16B H 1.1138 -0.0657 0.2907 0.057 Uiso 1 1 calc R . .
C221 C 0.8587(6) 0.2303(6) 0.4392(4) 0.0313(19) Uani 1 1 d . . .
C222 C 0.9317(6) 0.1488(6) 0.4494(4) 0.036(2) Uani 1 1 d . . .
H22E H 0.9159 0.0721 0.4214 0.043 Uiso 1 1 calc R . .
C223 C 1.0276(7) 0.1765(7) 0.4995(4) 0.048(2) Uani 1 1 d . . .
H22B H 1.0775 0.1195 0.5053 0.058 Uiso 1 1 calc R . .
C224 C 1.0501(7) 0.2886(7) 0.5415(4) 0.048(2) Uani 1 1 d . . .
H22C H 1.1150 0.3085 0.5764 0.058 Uiso 1 1 calc R . .
C225 C 0.9779(8) 0.3698(7) 0.5320(4) 0.051(2) Uani 1 1 d . . .
H22D H 0.9936 0.4463 0.5603 0.061 Uiso 1 1 calc R . .
C226 C 0.8826(7) 0.3419(6) 0.4818(4) 0.039(2) Uani 1 1 d . . .
H22A H 0.8330 0.3992 0.4763 0.047 Uiso 1 1 calc R . .
C241 C 0.4918(6) -0.0357(6) 0.3400(4) 0.038(2) Uani 1 1 d . . .
C242 C 0.4497(7) -0.0400(8) 0.4035(5) 0.064(3) Uani 1 1 d . . .
H24E H 0.4765 0.0194 0.4441 0.077 Uiso 1 1 calc R . .
C243 C 0.3681(9) -0.1309(9) 0.4083(6) 0.095(4) Uani 1 1 d . . .
H24C H 0.3397 -0.1333 0.4521 0.114 Uiso 1 1 calc R . .
C244 C 0.3287(9) -0.2166(9) 0.3507(6) 0.093(4) Uani 1 1 d . . .
H24B H 0.2748 -0.2796 0.3547 0.111 Uiso 1 1 calc R . .
C245 C 0.3671(8) -0.2118(8) 0.2863(5) 0.074(3) Uani 1 1 d . . .
H24A H 0.3373 -0.2701 0.2458 0.089 Uiso 1 1 calc R . .
C246 C 0.4488(7) -0.1222(7) 0.2809(4) 0.050(2) Uani 1 1 d . . .
H24D H 0.4757 -0.1196 0.2367 0.060 Uiso 1 1 calc R . .
C261 C 0.6183(6) 0.2734(6) 0.2248(4) 0.035(2) Uani 1 1 d . . .
C262 C 0.5801(6) 0.3827(7) 0.2399(4) 0.045(2) Uani 1 1 d . . .
H26E H 0.5730 0.4219 0.2871 0.054 Uiso 1 1 calc R . .
C263 C 0.5521(7) 0.4359(7) 0.1881(5) 0.053(2) Uani 1 1 d . . .
H26D H 0.5261 0.5106 0.1998 0.064 Uiso 1 1 calc R . .
C264 C 0.5622(7) 0.3795(8) 0.1195(5) 0.056(3) Uani 1 1 d . . .
H26C H 0.5421 0.4149 0.0836 0.067 Uiso 1 1 calc R . .
C265 C 0.6014(7) 0.2723(8) 0.1030(4) 0.051(2) Uani 1 1 d . . .
H26B H 0.6100 0.2343 0.0558 0.061 Uiso 1 1 calc R . .
C266 C 0.6287(6) 0.2188(6) 0.1556(4) 0.039(2) Uani 1 1 d . . .
H26A H 0.6546 0.1441 0.1437 0.047 Uiso 1 1 calc R . .
C1S C 0.5398(11) 0.5787(12) 0.4635(6) 0.086(3) Uani 1 1 d D . .
H1SA H 0.5661 0.6321 0.4382 0.103 Uiso 0.50 1 calc PR A 1
C4S C 0.588(2) 0.664(2) 0.4249(14) 0.129(10) Uani 0.50 1 d PD B 2
H4SA H 0.6410 0.6277 0.3902 0.194 Uiso 0.50 1 calc PR B 2
H4SB H 0.6325 0.7307 0.4579 0.194 Uiso 0.50 1 calc PR B 2
H4SC H 0.5202 0.6895 0.4014 0.194 Uiso 0.50 1 calc PR B 2
C2S C 0.5824(9) 0.4740(14) 0.4515(6) 0.083(4) Uani 1 1 d . . .
H2SA H 0.6406 0.4556 0.4183 0.100 Uiso 1 1 calc R . .
C3S C 0.4566(11) 0.6061(11) 0.5138(7) 0.090(4) Uani 1 1 d . . .
H3SA H 0.4272 0.6793 0.5239 0.109 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'
Fe Fe 0.3463 0.8444 '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'
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 119.9(3) . . ?
N1 Fe1 S2 101.47(19) . . ?
N2 Fe1 S2 109.41(19) . . ?
N1 Fe1 S1 102.5(2) . . ?
N2 Fe1 S1 100.2(2) . . ?
S2 Fe1 S1 124.61(8) . . ?
C11 S1 Fe1 105.1(2) . . ?
C21 S2 Fe1 102.7(2) . . ?
C1 N1 Fe1 127.0(5) . . ?
C5 N2 Fe1 124.2(5) . . ?
N1 C1 C3 106.2(6) . . ?
N1 C1 C4 112.0(6) . . ?
C3 C1 C4 109.6(7) . . ?
N1 C1 C2 107.2(6) . . ?
C3 C1 C2 111.4(7) . . ?
C4 C1 C2 110.4(7) . . ?
N2 C5 C7 108.6(6) . . ?
N2 C5 C6 106.1(7) . . ?
C7 C5 C6 112.0(8) . . ?
N2 C5 C8 110.4(6) . . ?
C7 C5 C8 110.3(7) . . ?
C6 C5 C8 109.3(6) . . ?
C12 C11 C16 117.6(7) . . ?
C12 C11 S1 122.5(6) . . ?
C16 C11 S1 119.8(5) . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 C121 117.0(6) . . ?
C11 C12 C121 122.4(7) . . ?
C12 C13 C14 122.7(7) . . ?
C15 C14 C13 116.0(7) . . ?
C15 C14 C141 121.5(7) . . ?
C13 C14 C141 122.5(6) . . ?
C16 C15 C14 123.7(7) . . ?
C15 C16 C11 119.4(6) . . ?
C15 C16 C161 117.1(6) . . ?
C11 C16 C161 123.5(7) . . ?
C26 C21 C22 119.2(6) . . ?
C26 C21 S2 119.8(5) . . ?
C22 C21 S2 121.0(5) . . ?
C23 C22 C21 118.0(7) . . ?
C23 C22 C221 118.2(7) . . ?
C21 C22 C221 123.7(6) . . ?
C24 C23 C22 123.4(7) . . ?
C23 C24 C25 117.5(7) . . ?
C23 C24 C241 120.8(7) . . ?
C25 C24 C241 121.7(7) . . ?
C26 C25 C24 121.7(7) . . ?
C25 C26 C21 120.2(7) . . ?
C25 C26 C261 118.1(6) . . ?
C21 C26 C261 121.7(6) . . ?
C122 C121 C126 118.5(7) . . ?
C122 C121 C12 123.1(6) . . ?
C126 C121 C12 118.3(7) . . ?
C121 C122 C123 121.5(7) . . ?
C124 C123 C122 119.2(8) . . ?
C123 C124 C125 120.4(7) . . ?
C124 C125 C126 119.6(7) . . ?
C121 C126 C125 120.8(8) . . ?
C142 C141 C146 117.6(7) . . ?
C142 C141 C14 121.4(6) . . ?
C146 C141 C14 121.0(7) . . ?
C143 C142 C141 120.2(7) . . ?
C142 C143 C144 121.4(8) . . ?
C143 C144 C145 118.6(8) . . ?
C146 C145 C144 120.7(8) . . ?
C145 C146 C141 121.4(7) . . ?
C162 C161 C166 118.7(7) . . ?
C162 C161 C16 122.3(7) . . ?
C166 C161 C16 119.0(7) . . ?
C161 C162 C163 120.7(8) . . ?
C164 C163 C162 119.8(9) . . ?
C165 C164 C163 120.9(8) . . ?
C164 C165 C166 118.9(9) . . ?
C165 C166 C161 120.9(8) . . ?
C222 C221 C226 118.1(7) . . ?
C222 C221 C22 119.7(7) . . ?
C226 C221 C22 122.1(7) . . ?
C221 C222 C223 121.5(7) . . ?
C222 C223 C224 119.4(8) . . ?
C225 C224 C223 119.5(8) . . ?
C224 C225 C226 120.9(8) . . ?
C225 C226 C221 120.5(8) . . ?
C242 C241 C246 118.9(7) . . ?
C242 C241 C24 119.8(7) . . ?
C246 C241 C24 121.3(7) . . ?
C241 C242 C243 120.2(8) . . ?
C244 C243 C242 120.7(10) . . ?
C243 C244 C245 119.9(9) . . ?
C246 C245 C244 120.1(8) . . ?
C245 C246 C241 120.2(8) . . ?
C266 C261 C262 117.8(7) . . ?
C266 C261 C26 120.9(7) . . ?
C262 C261 C26 121.3(7) . . ?
C263 C262 C261 121.8(8) . . ?
C264 C263 C262 119.4(9) . . ?
C265 C264 C263 120.1(8) . . ?
C264 C265 C266 120.1(8) . . ?
C261 C266 C265 120.7(8) . . ?
C2S C1S C3S 118.8(12) . . ?
C2S C1S C4S 119.5(17) . . ?
C3S C1S C4S 121.7(18) . . ?
C1S C2S C3S 121.7(11) . 2_666 ?
C2S C3S C1S 119.5(12) 2_666 . ?
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 2.124(6) . ?
Fe1 N2 2.136(5) . ?
Fe1 S2 2.317(2) . ?
Fe1 S1 2.324(2) . ?
S1 C11 1.784(7) . ?
S2 C21 1.782(7) . ?
N1 C1 1.492(8) . ?
N2 C5 1.484(8) . ?
C1 C3 1.510(11) . ?
C1 C4 1.518(10) . ?
C1 C2 1.524(10) . ?
C5 C7 1.494(10) . ?
C5 C6 1.518(10) . ?
C5 C8 1.535(9) . ?
C11 C12 1.410(9) . ?
C11 C16 1.427(9) . ?
C12 C13 1.377(9) . ?
C12 C121 1.505(9) . ?
C13 C14 1.407(9) . ?
C14 C15 1.387(9) . ?
C14 C141 1.478(9) . ?
C15 C16 1.383(9) . ?
C16 C161 1.500(9) . ?
C21 C26 1.404(9) . ?
C21 C22 1.419(9) . ?
C22 C23 1.397(8) . ?
C22 C221 1.488(10) . ?
C23 C24 1.383(9) . ?
C24 C25 1.394(10) . ?
C24 C241 1.497(9) . ?
C25 C26 1.388(8) . ?
C26 C261 1.499(10) . ?
C121 C122 1.370(10) . ?
C121 C126 1.383(9) . ?
C122 C123 1.400(10) . ?
C123 C124 1.373(10) . ?
C124 C125 1.377(10) . ?
C125 C126 1.396(10) . ?
C141 C142 1.394(9) . ?
C141 C146 1.396(9) . ?
C142 C143 1.376(10) . ?
C143 C144 1.377(10) . ?
C144 C145 1.377(10) . ?
C145 C146 1.364(10) . ?
C161 C162 1.380(9) . ?
C161 C166 1.397(10) . ?
C162 C163 1.382(11) . ?
C163 C164 1.380(12) . ?
C164 C165 1.373(12) . ?
C165 C166 1.392(10) . ?
C221 C222 1.382(9) . ?
C221 C226 1.396(9) . ?
C222 C223 1.386(10) . ?
C223 C224 1.396(10) . ?
C224 C225 1.369(10) . ?
C225 C226 1.383(10) . ?
C241 C242 1.384(10) . ?
C241 C246 1.393(10) . ?
C242 C243 1.390(10) . ?
C243 C244 1.360(13) . ?
C244 C245 1.386(12) . ?
C245 C246 1.382(10) . ?
C261 C266 1.384(10) . ?
C261 C262 1.391(10) . ?
C262 C263 1.384(10) . ?
C263 C264 1.380(11) . ?
C264 C265 1.372(11) . ?
C265 C266 1.398(10) . ?
C1S C2S 1.362(14) . ?
C1S C3S 1.399(14) . ?
C1S C4S 1.514(19) . ?
C2S C3S 1.379(14) 2_666 ?
C3S C2S 1.379(14) 2_666 ?
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
N1 Fe1 S1 C11 -38.2(3) . . . . ?
N2 Fe1 S1 C11 85.8(3) . . . . ?
S2 Fe1 S1 C11 -151.8(2) . . . . ?
N1 Fe1 S2 C21 -81.0(3) . . . . ?
N2 Fe1 S2 C21 151.3(4) . . . . ?
S1 Fe1 S2 C21 33.2(3) . . . . ?
N2 Fe1 N1 C1 12.7(7) . . . . ?
S2 Fe1 N1 C1 -107.8(6) . . . . ?
S1 Fe1 N1 C1 122.5(6) . . . . ?
N1 Fe1 N2 C5 -122.0(7) . . . . ?
S2 Fe1 N2 C5 -5.5(8) . . . . ?
S1 Fe1 N2 C5 127.0(7) . . . . ?
Fe1 N1 C1 C3 -56.9(8) . . . . ?
Fe1 N1 C1 C4 -176.6(6) . . . . ?
Fe1 N1 C1 C2 62.2(8) . . . . ?
Fe1 N2 C5 C7 -61.5(9) . . . . ?
Fe1 N2 C5 C6 59.0(8) . . . . ?
Fe1 N2 C5 C8 177.4(5) . . . . ?
Fe1 S1 C11 C12 -85.2(6) . . . . ?
Fe1 S1 C11 C16 94.3(5) . . . . ?
C16 C11 C12 C13 1.5(10) . . . . ?
S1 C11 C12 C13 -179.0(5) . . . . ?
C16 C11 C12 C121 -176.6(6) . . . . ?
S1 C11 C12 C121 3.0(10) . . . . ?
C11 C12 C13 C14 -1.2(11) . . . . ?
C121 C12 C13 C14 176.9(7) . . . . ?
C12 C13 C14 C15 -0.3(10) . . . . ?
C12 C13 C14 C141 -179.8(7) . . . . ?
C13 C14 C15 C16 1.6(10) . . . . ?
C141 C14 C15 C16 -178.9(6) . . . . ?
C14 C15 C16 C11 -1.4(11) . . . . ?
C14 C15 C16 C161 -179.4(6) . . . . ?
C12 C11 C16 C15 -0.2(10) . . . . ?
S1 C11 C16 C15 -179.8(5) . . . . ?
C12 C11 C16 C161 177.7(6) . . . . ?
S1 C11 C16 C161 -1.9(9) . . . . ?
Fe1 S2 C21 C26 -82.8(6) . . . . ?
Fe1 S2 C21 C22 96.5(6) . . . . ?
C26 C21 C22 C23 0.6(10) . . . . ?
S2 C21 C22 C23 -178.6(5) . . . . ?
C26 C21 C22 C221 179.3(6) . . . . ?
S2 C21 C22 C221 0.1(10) . . . . ?
C21 C22 C23 C24 0.7(11) . . . . ?
C221 C22 C23 C24 -178.1(7) . . . . ?
C22 C23 C24 C25 -0.3(11) . . . . ?
C22 C23 C24 C241 -178.2(7) . . . . ?
C23 C24 C25 C26 -1.3(11) . . . . ?
C241 C24 C25 C26 176.5(7) . . . . ?
C24 C25 C26 C21 2.6(11) . . . . ?
C24 C25 C26 C261 -177.2(7) . . . . ?
C22 C21 C26 C25 -2.2(10) . . . . ?
S2 C21 C26 C25 177.0(5) . . . . ?
C22 C21 C26 C261 177.6(7) . . . . ?
S2 C21 C26 C261 -3.1(10) . . . . ?
C13 C12 C121 C122 125.8(8) . . . . ?
C11 C12 C121 C122 -56.1(11) . . . . ?
C13 C12 C121 C126 -50.0(9) . . . . ?
C11 C12 C121 C126 128.1(7) . . . . ?
C126 C121 C122 C123 -0.7(12) . . . . ?
C12 C121 C122 C123 -176.4(7) . . . . ?
C121 C122 C123 C124 -1.1(13) . . . . ?
C122 C123 C124 C125 1.3(13) . . . . ?
C123 C124 C125 C126 0.2(13) . . . . ?
C122 C121 C126 C125 2.3(11) . . . . ?
C12 C121 C126 C125 178.2(7) . . . . ?
C124 C125 C126 C121 -2.1(12) . . . . ?
C15 C14 C141 C142 33.0(11) . . . . ?
C13 C14 C141 C142 -147.5(7) . . . . ?
C15 C14 C141 C146 -144.7(7) . . . . ?
C13 C14 C141 C146 34.7(10) . . . . ?
C146 C141 C142 C143 1.0(11) . . . . ?
C14 C141 C142 C143 -176.8(7) . . . . ?
C141 C142 C143 C144 0.5(12) . . . . ?
C142 C143 C144 C145 -1.7(13) . . . . ?
C143 C144 C145 C146 1.2(13) . . . . ?
C144 C145 C146 C141 0.3(13) . . . . ?
C142 C141 C146 C145 -1.4(11) . . . . ?
C14 C141 C146 C145 176.4(7) . . . . ?
C15 C16 C161 C162 -127.6(7) . . . . ?
C11 C16 C161 C162 54.4(10) . . . . ?
C15 C16 C161 C166 50.0(9) . . . . ?
C11 C16 C161 C166 -128.0(8) . . . . ?
C166 C161 C162 C163 0.9(11) . . . . ?
C16 C161 C162 C163 178.5(7) . . . . ?
C161 C162 C163 C164 0.5(12) . . . . ?
C162 C163 C164 C165 -2.0(14) . . . . ?
C163 C164 C165 C166 2.1(13) . . . . ?
C164 C165 C166 C161 -0.6(12) . . . . ?
C162 C161 C166 C165 -0.9(11) . . . . ?
C16 C161 C166 C165 -178.6(6) . . . . ?
C23 C22 C221 C222 53.2(9) . . . . ?
C21 C22 C221 C222 -125.5(8) . . . . ?
C23 C22 C221 C226 -126.3(7) . . . . ?
C21 C22 C221 C226 55.1(10) . . . . ?
C226 C221 C222 C223 -1.0(11) . . . . ?
C22 C221 C222 C223 179.5(6) . . . . ?
C221 C222 C223 C224 0.9(11) . . . . ?
C222 C223 C224 C225 -0.7(11) . . . . ?
C223 C224 C225 C226 0.5(12) . . . . ?
C224 C225 C226 C221 -0.6(12) . . . . ?
C222 C221 C226 C225 0.9(10) . . . . ?
C22 C221 C226 C225 -179.6(7) . . . . ?
C23 C24 C241 C242 43.3(11) . . . . ?
C25 C24 C241 C242 -134.5(8) . . . . ?
C23 C24 C241 C246 -138.7(8) . . . . ?
C25 C24 C241 C246 43.5(11) . . . . ?
C246 C241 C242 C243 1.6(13) . . . . ?
C24 C241 C242 C243 179.7(8) . . . . ?
C241 C242 C243 C244 -0.1(15) . . . . ?
C242 C243 C244 C245 -1.9(17) . . . . ?
C243 C244 C245 C246 2.3(16) . . . . ?
C244 C245 C246 C241 -0.7(13) . . . . ?
C242 C241 C246 C245 -1.2(12) . . . . ?
C24 C241 C246 C245 -179.3(7) . . . . ?
C25 C26 C261 C266 -66.7(9) . . . . ?
C21 C26 C261 C266 113.5(8) . . . . ?
C25 C26 C261 C262 111.0(8) . . . . ?
C21 C26 C261 C262 -68.9(9) . . . . ?
C266 C261 C262 C263 0.5(10) . . . . ?
C26 C261 C262 C263 -177.2(7) . . . . ?
C261 C262 C263 C264 0.0(11) . . . . ?
C262 C263 C264 C265 -0.9(12) . . . . ?
C263 C264 C265 C266 1.4(12) . . . . ?
C262 C261 C266 C265 0.0(10) . . . . ?
C26 C261 C266 C265 177.7(6) . . . . ?
C264 C265 C266 C261 -0.9(11) . . . . ?
C3S C1S C2S C3S 1.7(18) . . . 2_666 ?
C4S C1S C2S C3S 178.8(14) . . . 2_666 ?
C2S C1S C3S C2S -1.6(18) . . . 2_666 ?
C4S C1S C3S C2S -178.7(14) . . . 2_666 ?
