#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1570810
loop_
_publ_author_name
'Selvakumar, Jayaraman'
'Arumugam, Kuppuswamy'
_publ_section_title
;
 Bis[1,3-bis(2,4,6-trimethylphenyl)imidazolium]
 bis(μ-cis-1,2-diphenylethene-1,2-dithiolato-κ2
 S,S′:\kS)bis[(cis-1,2-diphenylethene-1,2-dithiolato-κ2
 S,S′)iron(III)] dimethylformamide disolvate
;
_journal_coeditor_code           IM4022
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x231083
_journal_paper_doi               10.1107/S2414314623010830
_journal_volume                  9
_journal_year                    2023
_chemical_formula_iupac
'(C21 H25 N2)2 [Fe2 (C14 H10 S82)4], 2C3 H7 N O'
_chemical_formula_moiety
'2(C21 H25 N2 +),C56 H40 Fe2 S8 2-, 2(C3 H7 N O)'
_chemical_formula_sum            'C52 H52 Fe N3 O S4'
_chemical_formula_weight         919.12
_chemical_name_systematic
;Bis[1,3-bis(2,4,6-trimethylphenyl)imidazolium]
bis(μ-cis-1,2-diphenylethene-1,2-dithiolato-κ²S,S':κS)bis[(cis-1,2-diphenylethene-1,2-dithiolato-κ²S,S')iron(III)]
dimethylformamide disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                105.936(4)
_cell_angle_beta                 113.662(3)
_cell_angle_gamma                94.486(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4019(14)
_cell_length_b                   14.8205(19)
_cell_length_c                   14.9762(18)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.48
_cell_volume                     2368.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
olex2.refine (Bourhis et al.,  2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9908
_diffrn_measured_fraction_theta_max 0.9908
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45150
_diffrn_reflns_theta_full        25.0136
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.2888
_exptl_crystal_description       prism
_exptl_crystal_F_000             967.9950
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.5432
_refine_diff_density_min         -0.4008
_refine_ls_goodness_of_fit_ref   1.0731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0731
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+1.4785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                6984
_reflns_number_total             8282
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            im4022.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C52 H52 Fe1 N3 O1 S4'
_cod_database_code               1570810
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_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
Fe Fe1 0.62110(3) 0.564448(19) 0.55925(2) 0.01723(9) Uani 1.000000
N N1 -0.17750(16) -0.23003(12) -0.57291(14) 0.0258(4) Uani 1.000000
S S2 0.47668(4) 0.56334(3) 0.40931(4) 0.01803(12) Uani 1.000000
S S1 0.70483(4) 0.47741(3) 0.46806(4) 0.01933(12) Uani 1.000000
S S3 0.57529(4) 0.69570(3) 0.63988(4) 0.01979(12) Uani 1.000000
S S4 0.80666(5) 0.61643(4) 0.68790(4) 0.02292(12) Uani 1.000000
O O1 0.89705(16) 0.04702(13) 0.41971(15) 0.0425(4) Uani 1.000000
C C32 -0.12009(19) -0.28038(14) -0.63316(17) 0.0250(5) Uani 1.000000
C C41 -0.2576(2) -0.02146(15) -0.45253(18) 0.0272(5) Uani 1.000000
N N3 0.76879(17) 0.14028(13) 0.35900(15) 0.0304(4) Uani 1.000000
C C29 -0.16751(19) -0.13524(15) -0.54035(17) 0.0256(5) Uani 1.000000
H H29 -0.12006(19) -0.09024(15) -0.54958(17) 0.0307(6) Uiso 1.000000
C C31 -0.2557(2) -0.27257(17) -0.5440(2) 0.0356(6) Uani 1.000000
H H31 -0.2783(2) -0.33792(17) -0.5570(2) 0.0428(7) Uiso 1.000000
C C30 -0.2928(2) -0.20136(17) -0.4936(2) 0.0381(6) Uani 1.000000
H H30 -0.3458(2) -0.20830(17) -0.4650(2) 0.0458(7) Uiso 1.000000
C C51 0.7468(3) 0.0959(2) 0.2527(2) 0.0532(8) Uani 1.000000
H H51a 0.7881(16) 0.1389(6) 0.2334(5) 0.0799(11) Uiso 1.000000
H H51b 0.7758(17) 0.0374(8) 0.2456(4) 0.0799(11) Uiso 1.000000
H H51c 0.6618(3) 0.0819(14) 0.2086(3) 0.0799(11) Uiso 1.000000
C C28 0.7159(2) 0.83634(16) 0.93701(17) 0.0301(5) Uani 1.000000
H H28 0.7528(2) 0.78961(16) 0.96034(17) 0.0362(6) Uiso 1.000000
C C47 -0.4322(2) -0.0556(2) -0.6289(2) 0.0439(6) Uani 1.000000
H H47a -0.5065(8) -0.0346(9) -0.6550(5) 0.0658(10) Uiso 1.000000
H H47b -0.3904(7) -0.0505(11) -0.6697(3) 0.0658(10) Uiso 1.000000
H H47c -0.4488(14) -0.1212(3) -0.6326(3) 0.0658(10) Uiso 1.000000
C C20 1.1390(2) 0.83725(18) 1.05341(17) 0.0335(6) Uani 1.000000
H H20 1.2120(2) 0.86338(18) 1.11234(17) 0.0402(7) Uiso 1.000000
C C3 0.70124(19) 0.75091(14) 0.76107(15) 0.0216(4) Uani 1.000000
C C38 -0.2435(3) -0.2183(2) -0.7778(2) 0.0441(7) Uani 1.000000
H H38a -0.3109(8) -0.2294(11) -0.7631(13) 0.0662(10) Uiso 1.000000
H H38b -0.2070(5) -0.1510(2) -0.7483(11) 0.0662(10) Uiso 1.000000
H H38c -0.2706(13) -0.2388(10) -0.8514(3) 0.0662(10) Uiso 1.000000
C C46 -0.1792(2) 0.03704(17) -0.35228(18) 0.0311(5) Uani 1.000000
C C2 0.52106(18) 0.50821(14) 0.31254(15) 0.0186(4) Uani 1.000000
C C6 0.7759(2) 0.41881(16) 0.28058(17) 0.0270(5) Uani 1.000000
H H6 0.8338(2) 0.46730(16) 0.33885(17) 0.0324(6) Uiso 1.000000
C C12 0.5064(2) 0.55707(18) 0.16129(18) 0.0341(5) Uani 1.000000
H H12 0.5901(2) 0.57460(18) 0.19153(18) 0.0409(7) Uiso 1.000000
C C42 -0.3549(2) 0.00652(17) -0.51813(19) 0.0307(5) Uani 1.000000
C C40 0.0357(3) -0.43837(19) -0.8171(2) 0.0436(7) Uani 1.000000
H H40a 0.1087(9) -0.4529(12) -0.7738(2) 0.0654(10) Uiso 1.000000
H H40b -0.0216(7) -0.4971(6) -0.8638(10) 0.0654(10) Uiso 1.000000
H H40c 0.0528(16) -0.4022(6) -0.8559(11) 0.0654(10) Uiso 1.000000
C C4 0.80308(19) 0.71629(14) 0.78183(15) 0.0220(4) Uani 1.000000
C C48 -0.3211(3) 0.2570(2) -0.3390(3) 0.0611(9) Uani 1.000000
H H48a -0.2748(16) 0.3033(3) -0.3510(16) 0.0917(14) Uiso 1.000000
H H48b -0.4052(5) 0.2563(5) -0.3746(13) 0.0917(14) Uiso 1.000000
H H48c -0.2977(19) 0.2740(7) -0.2661(4) 0.0917(14) Uiso 1.000000
C C45 -0.2011(2) 0.12767(17) -0.31768(19) 0.0364(6) Uani 1.000000
H H45 -0.1490(2) 0.16899(17) -0.25154(19) 0.0437(7) Uiso 1.000000
C C34 0.0128(2) -0.38324(16) -0.65194(18) 0.0294(5) Uani 1.000000
H H34 0.0680(2) -0.41932(16) -0.62582(18) 0.0353(6) Uiso 1.000000
C C13 0.4389(3) 0.5702(2) 0.0680(2) 0.0465(7) Uani 1.000000
H H13 0.4776(3) 0.5968(2) 0.0364(2) 0.0559(8) Uiso 1.000000
C C5 0.65553(19) 0.40751(14) 0.26261(15) 0.0205(4) Uani 1.000000
C C1 0.61786(18) 0.46720(14) 0.33805(15) 0.0190(4) Uani 1.000000
C C36 -0.0978(2) -0.32501(17) -0.78864(18) 0.0341(5) Uani 1.000000
H H36 -0.1167(2) -0.32200(17) -0.85432(18) 0.0409(7) Uiso 1.000000
C C39 -0.0080(2) -0.34176(17) -0.48534(18) 0.0333(5) Uani 1.000000
H H39a 0.0048(14) -0.2794(3) -0.4369(3) 0.0499(8) Uiso 1.000000
H H39b -0.0732(7) -0.3844(9) -0.4890(3) 0.0499(8) Uiso 1.000000
H H39c 0.0640(8) -0.3664(11) -0.4630(6) 0.0499(8) Uiso 1.000000
N N2 -0.23739(17) -0.11610(13) -0.49220(15) 0.0277(4) Uani 1.000000
C C43 -0.3738(2) 0.09706(17) -0.4782(2) 0.0364(6) Uani 1.000000
H H43 -0.4391(2) 0.11715(17) -0.5195(2) 0.0437(7) Uiso 1.000000
C C22 0.9777(2) 0.70262(16) 0.93387(17) 0.0283(5) Uani 1.000000
H H22 0.9432(2) 0.63787(16) 0.91280(17) 0.0339(6) Uiso 1.000000
C C19 1.0825(2) 0.89456(17) 0.99812(18) 0.0351(6) Uani 1.000000
H H19 1.1177(2) 0.95922(17) 1.01954(18) 0.0421(7) Uiso 1.000000
C C44 -0.2983(2) 0.15838(17) -0.3789(2) 0.0375(6) Uani 1.000000
C C16 0.3247(2) 0.49265(18) 0.16272(18) 0.0330(5) Uani 1.000000
H H16 0.2850(2) 0.46698(18) 0.19417(18) 0.0396(6) Uiso 1.000000
C C10 0.5705(2) 0.33425(15) 0.17443(16) 0.0270(5) Uani 1.000000
H H10 0.4896(2) 0.32567(15) 0.16071(16) 0.0324(6) Uiso 1.000000
C C21 1.0869(2) 0.74125(18) 1.02099(18) 0.0337(5) Uani 1.000000
H H21 1.1251(2) 0.70247(18) 1.05773(18) 0.0405(6) Uiso 1.000000
C C26 0.6386(2) 0.97932(17) 0.97090(19) 0.0375(6) Uani 1.000000
H H26 0.6234(2) 1.02789(17) 1.01591(19) 0.0451(7) Uiso 1.000000
C C17 0.91867(19) 0.75881(15) 0.87719(15) 0.0233(5) Uani 1.000000
C C35 -0.0160(2) -0.38001(16) -0.75048(18) 0.0310(5) Uani 1.000000
C C25 0.6059(2) 0.97638(16) 0.87041(18) 0.0336(6) Uani 1.000000
H H25 0.5689(2) 1.02335(16) 0.84773(18) 0.0404(7) Uiso 1.000000
C C9 0.6060(2) 0.27418(17) 0.10719(18) 0.0355(6) Uani 1.000000
H H9 0.5487(2) 0.22552(17) 0.04871(18) 0.0426(7) Uiso 1.000000
C C23 0.68333(18) 0.83176(14) 0.83491(16) 0.0226(5) Uani 1.000000
C C24 0.62802(19) 0.90339(15) 0.80279(17) 0.0280(5) Uani 1.000000
H H24 0.60569(19) 0.90222(15) 0.73525(17) 0.0336(6) Uiso 1.000000
C C18 0.9734(2) 0.85541(16) 0.91072(17) 0.0301(5) Uani 1.000000
H H18 0.9360(2) 0.89431(16) 0.87377(17) 0.0361(6) Uiso 1.000000
C C52 0.7088(2) 0.21868(18) 0.3806(2) 0.0417(6) Uani 1.000000
H H52a 0.7356(12) 0.2458(9) 0.4539(2) 0.0625(10) Uiso 1.000000
H H52b 0.7282(13) 0.2673(6) 0.3550(13) 0.0625(10) Uiso 1.000000
H H52c 0.6232(2) 0.1945(3) 0.3471(12) 0.0625(10) Uiso 1.000000
C C15 0.2587(2) 0.5054(2) 0.06950(19) 0.0442(7) Uani 1.000000
H H15 0.1751(2) 0.4874(2) 0.03849(19) 0.0531(8) Uiso 1.000000
C C27 0.6942(2) 0.90956(17) 1.00431(19) 0.0372(6) Uani 1.000000
H H27 0.7172(2) 0.91171(17) 1.07223(19) 0.0446(7) Uiso 1.000000
C C49 -0.0740(3) 0.0049(2) -0.2849(2) 0.0490(7) Uani 1.000000
H H49a -0.0160(9) 0.0002(14) -0.3123(9) 0.0735(11) Uiso 1.000000
H H49b -0.0375(11) 0.0506(8) -0.2160(4) 0.0735(11) Uiso 1.000000
H H49c -0.1014(4) -0.0568(7) -0.2832(12) 0.0735(11) Uiso 1.000000
C C7 0.8108(2) 0.35869(18) 0.21271(19) 0.0349(6) Uani 1.000000
H H7 0.8914(2) 0.36738(18) 0.22544(19) 0.0419(7) Uiso 1.000000
C C8 0.7261(3) 0.28626(18) 0.12664(19) 0.0390(6) Uani 1.000000
H H8 0.7495(3) 0.24550(18) 0.08161(19) 0.0468(7) Uiso 1.000000
C C50 0.8429(2) 0.11203(16) 0.43295(19) 0.0298(5) Uani 1.000000
H H50 0.8552(2) 0.14359(16) 0.50027(19) 0.0358(6) Uiso 1.000000
C C14 0.3151(3) 0.5444(2) 0.0218(2) 0.0477(7) Uani 1.000000
H H14 0.2700(3) 0.5532(2) -0.0407(2) 0.0572(8) Uiso 1.000000
C C11 0.4498(2) 0.51773(15) 0.21005(16) 0.0233(5) Uani 1.000000
C C33 -0.03867(19) -0.33393(15) -0.59061(17) 0.0257(5) Uani 1.000000
C C37 -0.1518(2) -0.27453(16) -0.73156(18) 0.0295(5) Uani 1.000000
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120
0.215599998832
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970
0.0030380000826
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890
0.250800013542
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260
-11.5290002823
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
S 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200
0.866900026798
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.12424 0.12443 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Fe 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350 76.88050
1.03690004349
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.35822 0.84933 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Fe1 S2 . 2_666 98.85(2) ?
S1 Fe1 S2 . . 87.69(2) ?
S3 Fe1 S2 . . 88.78(2) ?
S3 Fe1 S2 . 2_666 103.39(2) ?
S3 Fe1 S1 . . 157.74(2) ?
S4 Fe1 S2 . . 152.39(2) ?
S4 Fe1 S2 . 2_666 106.42(2) ?
S4 Fe1 S1 . . 85.80(2) ?
S4 Fe1 S3 . . 87.22(2) ?
C29 N1 C32 . . 125.31(18) ?
C31 N1 C32 . . 125.76(18) ?
C31 N1 C29 . . 108.87(18) ?
C2 S2 Fe1 . 2_666 107.03(7) ?
C2 S2 Fe1 . . 106.33(7) ?
C1 S1 Fe1 . . 106.41(7) ?
C3 S3 Fe1 . . 106.36(7) ?
C4 S4 Fe1 . . 106.94(7) ?
C33 C32 N1 . . 118.2(2) ?
C37 C32 N1 . . 118.17(19) ?
C37 C32 C33 . . 123.6(2) ?
C42 C41 C46 . . 123.3(2) ?
N2 C41 C46 . . 118.9(2) ?
N2 C41 C42 . . 117.8(2) ?
C52 N3 C51 . . 117.2(2) ?
C50 N3 C51 . . 120.7(2) ?
C50 N3 C52 . . 122.1(2) ?
H29 C29 N1 . . 125.93(12) ?
N2 C29 N1 . . 108.13(18) ?
N2 C29 H29 . . 125.93(12) ?
H31 C31 N1 . . 126.51(12) ?
C30 C31 N1 . . 107.0(2) ?
C30 C31 H31 . . 126.51(14) ?
H30 C30 C31 . . 126.41(14) ?
N2 C30 C31 . . 107.2(2) ?
N2 C30 H30 . . 126.41(12) ?
H51a C51 N3 . . 109.5 ?
H51b C51 N3 . . 109.5 ?
H51b C51 H51a . . 109.5 ?
H51c C51 N3 . . 109.5 ?
H51c C51 H51a . . 109.5 ?
H51c C51 H51b . . 109.5 ?
C23 C28 H28 . . 119.47(13) ?
C27 C28 H28 . . 119.47(15) ?
C27 C28 C23 . . 121.1(2) ?
H47b C47 H47a . . 109.5 ?
H47c C47 H47a . . 109.5 ?
H47c C47 H47b . . 109.5 ?
C42 C47 H47a . . 109.5 ?
C42 C47 H47b . . 109.5 ?
C42 C47 H47c . . 109.5 ?
C19 C20 H20 . . 120.06(13) ?
C21 C20 H20 . . 120.06(14) ?
C21 C20 C19 . . 119.9(2) ?
C4 C3 S3 . . 119.37(15) ?
C23 C3 S3 . . 115.50(15) ?
C23 C3 C4 . . 125.09(18) ?
H38b C38 H38a . . 109.5 ?
H38c C38 H38a . . 109.5 ?
H38c C38 H38b . . 109.5 ?
C37 C38 H38a . . 109.5 ?
C37 C38 H38b . . 109.5 ?
C37 C38 H38c . . 109.5 ?
C45 C46 C41 . . 117.0(2) ?
C49 C46 C41 . . 121.6(2) ?
C49 C46 C45 . . 121.3(2) ?
C1 C2 S2 . . 119.10(15) ?
C11 C2 S2 . . 114.65(14) ?
C11 C2 C1 . . 126.13(18) ?
C5 C6 H6 . . 119.52(12) ?
C7 C6 H6 . . 119.52(14) ?
C7 C6 C5 . . 121.0(2) ?
C13 C12 H12 . . 119.74(16) ?
C11 C12 H12 . . 119.74(14) ?
C11 C12 C13 . . 120.5(2) ?
C47 C42 C41 . . 121.9(2) ?
C43 C42 C41 . . 116.9(2) ?
C43 C42 C47 . . 121.2(2) ?
H40b C40 H40a . . 109.5 ?
H40c C40 H40a . . 109.5 ?
H40c C40 H40b . . 109.5 ?
C35 C40 H40a . . 109.5 ?
C35 C40 H40b . . 109.5 ?
C35 C40 H40c . . 109.5 ?
C3 C4 S4 . . 119.26(15) ?
C17 C4 S4 . . 115.04(15) ?
C17 C4 C3 . . 125.60(18) ?
H48b C48 H48a . . 109.5 ?
H48c C48 H48a . . 109.5 ?
H48c C48 H48b . . 109.5 ?
C44 C48 H48a . . 109.5 ?
C44 C48 H48b . . 109.5 ?
C44 C48 H48c . . 109.5 ?
H45 C45 C46 . . 118.98(15) ?
C44 C45 C46 . . 122.0(2) ?
C44 C45 H45 . . 118.98(14) ?
C35 C34 H34 . . 118.95(13) ?
C33 C34 H34 . . 118.95(13) ?
C33 C34 C35 . . 122.1(2) ?
H13 C13 C12 . . 119.71(16) ?
C14 C13 C12 . . 120.6(2) ?
C14 C13 H13 . . 119.71(15) ?
C1 C5 C6 . . 121.56(18) ?
C10 C5 C6 . . 118.36(19) ?
C10 C5 C1 . . 119.97(19) ?
C2 C1 S1 . . 119.93(15) ?
C5 C1 S1 . . 115.20(15) ?
C5 C1 C2 . . 124.79(18) ?
C35 C36 H36 . . 119.02(14) ?
C37 C36 H36 . . 119.02(14) ?
C37 C36 C35 . . 122.0(2) ?
H39b C39 H39a . . 109.5 ?
H39c C39 H39a . . 109.5 ?
H39c C39 H39b . . 109.5 ?
C33 C39 H39a . . 109.5 ?
C33 C39 H39b . . 109.5 ?
C33 C39 H39c . . 109.5 ?
C29 N2 C41 . . 124.67(18) ?
C30 N2 C41 . . 126.34(18) ?
C30 N2 C29 . . 108.84(18) ?
H43 C43 C42 . . 118.91(15) ?
C44 C43 C42 . . 122.2(2) ?
C44 C43 H43 . . 118.91(14) ?
C21 C22 H22 . . 119.38(14) ?
C17 C22 H22 . . 119.38(12) ?
C17 C22 C21 . . 121.2(2) ?
H19 C19 C20 . . 120.08(13) ?
C18 C19 C20 . . 119.8(2) ?
C18 C19 H19 . . 120.08(14) ?
C45 C44 C48 . . 121.1(2) ?
C43 C44 C48 . . 120.4(2) ?
C43 C44 C45 . . 118.5(2) ?
C15 C16 H16 . . 119.62(16) ?
C11 C16 H16 . . 119.62(13) ?
C11 C16 C15 . . 120.8(2) ?
H10 C10 C5 . . 119.80(12) ?
C9 C10 C5 . . 120.4(2) ?
C9 C10 H10 . . 119.80(14) ?
C22 C21 C20 . . 120.0(2) ?
H21 C21 C20 . . 119.98(14) ?
H21 C21 C22 . . 119.98(14) ?
C25 C26 H26 . . 120.21(14) ?
C27 C26 H26 . . 120.21(14) ?
C27 C26 C25 . . 119.6(2) ?
C22 C17 C4 . . 121.03(19) ?
C18 C17 C4 . . 121.1(2) ?
C18 C17 C22 . . 117.8(2) ?
C34 C35 C40 . . 120.8(2) ?
C36 C35 C40 . . 120.5(2) ?
C36 C35 C34 . . 118.6(2) ?
H25 C25 C26 . . 119.87(14) ?
C24 C25 C26 . . 120.3(2) ?
C24 C25 H25 . . 119.87(15) ?
H9 C9 C10 . . 119.81(14) ?
C8 C9 C10 . . 120.4(2) ?
C8 C9 H9 . . 119.81(13) ?
C3 C23 C28 . . 121.3(2) ?
C24 C23 C28 . . 117.72(19) ?
C24 C23 C3 . . 120.96(19) ?
C23 C24 C25 . . 121.0(2) ?
H24 C24 C25 . . 119.50(15) ?
H24 C24 C23 . . 119.50(12) ?
C17 C18 C19 . . 121.2(2) ?
H18 C18 C19 . . 119.40(14) ?
H18 C18 C17 . . 119.40(13) ?
H52a C52 N3 . . 109.5 ?
H52b C52 N3 . . 109.5 ?
H52b C52 H52a . . 109.5 ?
H52c C52 N3 . . 109.5 ?
H52c C52 H52a . . 109.5 ?
H52c C52 H52b . . 109.5 ?
H15 C15 C16 . . 119.55(16) ?
C14 C15 C16 . . 120.9(3) ?
C14 C15 H15 . . 119.55(16) ?
C26 C27 C28 . . 120.4(2) ?
H27 C27 C28 . . 119.81(15) ?
H27 C27 C26 . . 119.81(14) ?
H49a C49 C46 . . 109.5 ?
H49b C49 C46 . . 109.5 ?
H49b C49 H49a . . 109.5 ?
H49c C49 C46 . . 109.5 ?
H49c C49 H49a . . 109.5 ?
H49c C49 H49b . . 109.5 ?
H7 C7 C6 . . 120.00(14) ?
C8 C7 C6 . . 120.0(2) ?
C8 C7 H7 . . 120.00(14) ?
C7 C8 C9 . . 119.9(2) ?
H8 C8 C9 . . 120.05(13) ?
H8 C8 C7 . . 120.05(14) ?
N3 C50 O1 . . 125.1(2) ?
H50 C50 O1 . . 117.45(15) ?
H50 C50 N3 . . 117.45(14) ?
C15 C14 C13 . . 119.1(2) ?
H14 C14 C13 . . 120.43(15) ?
H14 C14 C15 . . 120.43(16) ?
C12 C11 C2 . . 120.8(2) ?
C16 C11 C2 . . 121.00(19) ?
C16 C11 C12 . . 118.1(2) ?
C34 C33 C32 . . 116.6(2) ?
C39 C33 C32 . . 122.9(2) ?
C39 C33 C34 . . 120.5(2) ?
C38 C37 C32 . . 122.8(2) ?
C36 C37 C32 . . 117.1(2) ?
C36 C37 C38 . . 120.0(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 Fe1 2_666 2.9636(6) ?
Fe1 S2 2_666 2.4224(6) ?
Fe1 S2 . 2.2355(6) ?
Fe1 S1 . 2.2334(6) ?
Fe1 S3 . 2.2357(6) ?
Fe1 S4 . 2.2249(6) ?
N1 C32 . 1.452(3) ?
N1 C29 . 1.332(3) ?
N1 C31 . 1.384(3) ?
S2 C2 . 1.7695(19) ?
S1 C1 . 1.762(2) ?
S3 C3 . 1.764(2) ?
S4 C4 . 1.757(2) ?
O1 C50 . 1.234(3) ?
C32 C33 . 1.394(3) ?
C32 C37 . 1.394(3) ?
C41 C46 . 1.390(3) ?
C41 C42 . 1.394(3) ?
C41 N2 . 1.449(3) ?
N3 C51 . 1.445(3) ?
N3 C52 . 1.459(3) ?
N3 C50 . 1.321(3) ?
C29 H29 . 0.9300 ?
C29 N2 . 1.334(3) ?
C31 H31 . 0.9300 ?
C31 C30 . 1.347(3) ?
C30 H30 . 0.9300 ?
C30 N2 . 1.381(3) ?
C51 H51a . 0.9600 ?
C51 H51b . 0.9600 ?
C51 H51c . 0.9600 ?
C28 H28 . 0.9300 ?
C28 C23 . 1.396(3) ?
C28 C27 . 1.389(3) ?
C47 H47a . 0.9600 ?
C47 H47b . 0.9600 ?
C47 H47c . 0.9600 ?
C47 C42 . 1.505(3) ?
C20 H20 . 0.9300 ?
C20 C19 . 1.383(4) ?
C20 C21 . 1.380(3) ?
C3 C4 . 1.352(3) ?
C3 C23 . 1.490(3) ?
C38 H38a . 0.9600 ?
C38 H38b . 0.9600 ?
C38 H38c . 0.9600 ?
C38 C37 . 1.517(3) ?
C46 C45 . 1.391(3) ?
C46 C49 . 1.501(4) ?
C2 C1 . 1.353(3) ?
C2 C11 . 1.485(3) ?
C6 H6 . 0.9300 ?
C6 C5 . 1.394(3) ?
C6 C7 . 1.389(3) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.389(3) ?
C12 C11 . 1.396(3) ?
C42 C43 . 1.390(3) ?
C40 H40a . 0.9600 ?
C40 H40b . 0.9600 ?
C40 H40c . 0.9600 ?
C40 C35 . 1.510(3) ?
C4 C17 . 1.488(3) ?
C48 H48a . 0.9600 ?
C48 H48b . 0.9600 ?
C48 H48c . 0.9600 ?
C48 C44 . 1.515(3) ?
C45 H45 . 0.9300 ?
C45 C44 . 1.389(4) ?
C34 H34 . 0.9300 ?
C34 C35 . 1.388(3) ?
C34 C33 . 1.400(3) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.376(4) ?
C5 C1 . 1.489(3) ?
C5 C10 . 1.397(3) ?
C36 H36 . 0.9300 ?
C36 C35 . 1.392(3) ?
C36 C37 . 1.388(3) ?
C39 H39a . 0.9600 ?
C39 H39b . 0.9600 ?
C39 H39c . 0.9600 ?
C39 C33 . 1.507(3) ?
C43 H43 . 0.9300 ?
C43 C44 . 1.386(4) ?
C22 H22 . 0.9300 ?
C22 C21 . 1.383(3) ?
C22 C17 . 1.391(3) ?
C19 H19 . 0.9300 ?
C19 C18 . 1.386(3) ?
C16 H16 . 0.9300 ?
C16 C15 . 1.381(3) ?
C16 C11 . 1.388(3) ?
C10 H10 . 0.9300 ?
C10 C9 . 1.387(3) ?
C21 H21 . 0.9300 ?
C26 H26 . 0.9300 ?
C26 C25 . 1.379(4) ?
C26 C27 . 1.383(4) ?
C17 C18 . 1.394(3) ?
C25 H25 . 0.9300 ?
C25 C24 . 1.392(3) ?
C9 H9 . 0.9300 ?
C9 C8 . 1.385(4) ?
C23 C24 . 1.399(3) ?
C24 H24 . 0.9300 ?
C18 H18 . 0.9300 ?
C52 H52a . 0.9600 ?
C52 H52b . 0.9600 ?
C52 H52c . 0.9600 ?
C15 H15 . 0.9300 ?
C15 C14 . 1.377(4) ?
C27 H27 . 0.9300 ?
C49 H49a . 0.9600 ?
C49 H49b . 0.9600 ?
C49 H49c . 0.9600 ?
C7 H7 . 0.9300 ?
C7 C8 . 1.376(4) ?
C8 H8 . 0.9300 ?
C50 H50 . 0.9300 ?
C14 H14 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C29 H29 O1 ? ? ? 0.930(3) 2.218(3) 3.038(3) 146.6(3) yes
C30 H30 O1 . . . 0.930(4) 2.774(3) 3.593(3) 147.5(3) yes
C31 H31 S1 . . . 0.930(4) 2.866(3) 3.763(3) 162.4(3) yes
C49 H49 O1 . . . 0.959(13) 2.589(13) 3.529(4) 166.6(13) yes
