#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:04:00 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232383 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347568.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_4347568
loop_
_publ_author_name
'Tanifuji, Kazuki'
'Tajima, Shunichi'
'Ohki, Yasuhiro'
'Tatsumi, Kazuyuki'
_publ_section_title
;
 Interconversion between [Fe4S4] and [Fe2S2] Clusters Bearing Amide
 Ligands.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4512
_journal_page_last               4518
_journal_paper_doi               10.1021/acs.inorgchem.6b00352
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C24 H50 Fe2 N4 S2 Si4'
_chemical_formula_sum            'C24 H50 Fe2 N4 S2 Si4'
_chemical_formula_weight         682.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                108.9844(18)
_cell_angle_beta                 94.950(4)
_cell_angle_gamma                115.360(3)
_cell_formula_units_Z            1
_cell_length_a                   8.918(3)
_cell_length_b                   9.868(4)
_cell_length_c                   12.062(5)
_cell_measurement_reflns_used    10807
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     874.8(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10576
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platet
_exptl_crystal_F_000             362.00
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0548P)²+0.0272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                3267
_reflns_number_total             3938
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b00352_si_003.cif
_cod_data_source_block           2e
_cod_database_code               4347568
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Fe1 Fe 0.11610(4) 0.12221(3) 0.10829(2) 0.02234(10) Uani 1 2 d .
S1 S 0.15962(6) -0.04373(6) -0.04151(4) 0.02574(13) Uani 1 2 d .
Si1 Si 0.09859(8) 0.23734(7) 0.37320(5) 0.02595(14) Uani 1 2 d .
Si2 Si 0.34275(7) 0.09415(7) 0.30590(5) 0.02551(14) Uani 1 2 d .
N1 N 0.2048(2) 0.1668(2) 0.27523(14) 0.0229(3) Uani 1 2 d .
N2 N 0.2546(2) 0.3536(2) 0.10062(15) 0.0260(4) Uani 1 2 d .
C1 C 0.0494(3) 0.3864(3) 0.3362(2) 0.0355(5) Uani 1 2 d .
C2 C 0.2243(4) 0.3534(4) 0.5367(2) 0.0473(7) Uani 1 2 d .
C3 C -0.1066(3) 0.0629(4) 0.3670(3) 0.0465(6) Uani 1 2 d .
C4 C 0.5142(3) 0.1423(4) 0.2250(2) 0.0429(6) Uani 1 2 d .
C5 C 0.2212(4) -0.1337(3) 0.2596(3) 0.0437(6) Uani 1 2 d .
C6 C 0.4604(3) 0.1811(4) 0.4697(2) 0.0423(6) Uani 1 2 d .
C7 C 0.1956(3) 0.3850(3) 0.01175(19) 0.0297(4) Uani 1 2 d .
C8 C 0.2775(3) 0.5332(3) 0.0007(2) 0.0309(5) Uani 1 2 d .
C9 C 0.4321(3) 0.6527(3) 0.0852(2) 0.0351(5) Uani 1 2 d .
C10 C 0.4951(3) 0.6217(3) 0.1771(2) 0.0379(5) Uani 1 2 d .
C11 C 0.4027(3) 0.4713(3) 0.18276(19) 0.0322(5) Uani 1 2 d .
C12 C 0.1994(4) 0.5591(4) -0.1009(3) 0.0460(6) Uani 1 2 d .
H1A H -0.01989 0.33428 0.25189 0.0426 Uiso 1 2 calc R
H1B H 0.15714 0.48256 0.34661 0.0426 Uiso 1 2 calc R
H1C H -0.01481 0.42038 0.39086 0.0426 Uiso 1 2 calc R
H2A H 0.15758 0.39323 0.5851 0.0567 Uiso 1 2 calc R
H2B H 0.33321 0.4466 0.54465 0.0567 Uiso 1 2 calc R
H2C H 0.24791 0.28091 0.56604 0.0567 Uiso 1 2 calc R
H3A H -0.18077 0.00302 0.28366 0.0558 Uiso 1 2 calc R
H3B H -0.16579 0.1056 0.42161 0.0558 Uiso 1 2 calc R
H3C H -0.08059 -0.01116 0.39236 0.0558 Uiso 1 2 calc R
H4A H 0.46148 0.1002 0.13786 0.0515 Uiso 1 2 calc R
H4B H 0.5832 0.09092 0.23744 0.0515 Uiso 1 2 calc R
H4C H 0.58822 0.26129 0.25685 0.0515 Uiso 1 2 calc R
H5A H 0.18544 -0.18911 0.17069 0.0525 Uiso 1 2 calc R
H5B H 0.11928 -0.16193 0.29115 0.0525 Uiso 1 2 calc R
H5C H 0.29546 -0.16885 0.29273 0.0525 Uiso 1 2 calc R
H6A H 0.52579 0.30081 0.50014 0.0508 Uiso 1 2 calc R
H6B H 0.5394 0.1379 0.47756 0.0508 Uiso 1 2 calc R
H6C H 0.37741 0.15024 0.51711 0.0508 Uiso 1 2 calc R
H7 H 0.09135 0.30072 -0.04743 0.0357 Uiso 1 2 calc R
H9 H 0.4942 0.7553 0.07997 0.0421 Uiso 1 2 calc R
H10 H 0.60101 0.70266 0.23585 0.0455 Uiso 1 2 calc R
H11 H 0.44574 0.45109 0.24702 0.0386 Uiso 1 2 calc R
H12A H 0.07373 0.49469 -0.12158 0.0552 Uiso 1 2 calc R
H12B H 0.23996 0.52383 -0.17233 0.0552 Uiso 1 2 calc R
H12C H 0.23353 0.67546 -0.07509 0.0552 Uiso 1 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Fe1 Fe1 S1 51.61(3) yes 2_555 .
Fe1 Fe1 S1 51.033(18) yes 2_555 2_555
Fe1 Fe1 N1 143.11(6) yes 2_555 .
Fe1 Fe1 N2 114.15(5) yes 2_555 .
S1 Fe1 S1 102.64(3) yes . 2_555
S1 Fe1 N1 120.95(7) yes . .
S1 Fe1 N2 103.87(6) yes . .
S1 Fe1 N1 119.04(6) yes 2_555 .
S1 Fe1 N2 105.76(6) yes 2_555 .
N1 Fe1 N2 102.74(7) yes . .
Fe1 S1 Fe1 77.36(3) yes . 2_555
N1 Si1 C1 111.42(12) yes . .
N1 Si1 C2 114.71(14) yes . .
N1 Si1 C3 110.80(12) yes . .
C1 Si1 C2 103.85(15) yes . .
C1 Si1 C3 109.20(15) yes . .
C2 Si1 C3 106.48(14) yes . .
N1 Si2 C4 111.22(14) yes . .
N1 Si2 C5 110.78(12) yes . .
N1 Si2 C6 115.30(13) yes . .
C4 Si2 C5 108.93(15) yes . .
C4 Si2 C6 104.96(12) yes . .
C5 Si2 C6 105.25(15) yes . .
Fe1 N1 Si1 113.60(12) yes . .
Fe1 N1 Si2 118.35(10) yes . .
Si1 N1 Si2 126.48(12) yes . .
Fe1 N2 C7 120.22(11) yes . .
Fe1 N2 C11 121.74(19) yes . .
C7 N2 C11 118.0(2) yes . .
N2 C7 C8 123.84(17) yes . .
C7 C8 C9 117.4(3) yes . .
C7 C8 C12 120.18(18) yes . .
C9 C8 C12 122.4(2) yes . .
C8 C9 C10 119.4(2) yes . .
C9 C10 C11 119.32(19) yes . .
N2 C11 C10 122.0(3) yes . .
Si1 C1 H1A 109.471 no . .
Si1 C1 H1B 109.473 no . .
Si1 C1 H1C 109.469 no . .
H1A C1 H1B 109.469 no . .
H1A C1 H1C 109.474 no . .
H1B C1 H1C 109.472 no . .
Si1 C2 H2A 109.471 no . .
Si1 C2 H2B 109.471 no . .
Si1 C2 H2C 109.472 no . .
H2A C2 H2B 109.470 no . .
H2A C2 H2C 109.468 no . .
H2B C2 H2C 109.476 no . .
Si1 C3 H3A 109.476 no . .
Si1 C3 H3B 109.471 no . .
Si1 C3 H3C 109.472 no . .
H3A C3 H3B 109.474 no . .
H3A C3 H3C 109.470 no . .
H3B C3 H3C 109.465 no . .
Si2 C4 H4A 109.469 no . .
Si2 C4 H4B 109.476 no . .
Si2 C4 H4C 109.473 no . .
H4A C4 H4B 109.475 no . .
H4A C4 H4C 109.465 no . .
H4B C4 H4C 109.471 no . .
Si2 C5 H5A 109.473 no . .
Si2 C5 H5B 109.467 no . .
Si2 C5 H5C 109.471 no . .
H5A C5 H5B 109.473 no . .
H5A C5 H5C 109.472 no . .
H5B C5 H5C 109.470 no . .
Si2 C6 H6A 109.471 no . .
Si2 C6 H6B 109.473 no . .
Si2 C6 H6C 109.470 no . .
H6A C6 H6B 109.476 no . .
H6A C6 H6C 109.463 no . .
H6B C6 H6C 109.475 no . .
N2 C7 H7 118.077 no . .
C8 C7 H7 118.080 no . .
C8 C9 H9 120.308 no . .
C10 C9 H9 120.308 no . .
C9 C10 H10 120.338 no . .
C11 C10 H10 120.339 no . .
N2 C11 H11 119.004 no . .
C10 C11 H11 119.003 no . .
C8 C12 H12A 109.475 no . .
C8 C12 H12B 109.467 no . .
C8 C12 H12C 109.474 no . .
H12A C12 H12B 109.472 no . .
H12A C12 H12C 109.472 no . .
H12B C12 H12C 109.468 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Fe1 Fe1 2.7602(8) yes 2_555
Fe1 S1 2.1994(8) yes .
Fe1 S1 2.2172(10) yes 2_555
Fe1 N1 1.9299(19) yes .
Fe1 N2 2.119(2) yes .
Si1 N1 1.732(2) yes .
Si1 C1 1.871(4) yes .
Si1 C2 1.873(2) yes .
Si1 C3 1.874(3) yes .
Si2 N1 1.736(3) yes .
Si2 C4 1.858(3) yes .
Si2 C5 1.880(3) yes .
Si2 C6 1.873(3) yes .
N2 C7 1.334(4) yes .
N2 C11 1.336(2) yes .
C7 C8 1.386(4) yes .
C8 C9 1.383(3) yes .
C8 C12 1.504(5) yes .
C9 C10 1.378(4) yes .
C10 C11 1.384(4) yes .
C1 H1A 0.980 no .
C1 H1B 0.980 no .
C1 H1C 0.980 no .
C2 H2A 0.980 no .
C2 H2B 0.980 no .
C2 H2C 0.980 no .
C3 H3A 0.980 no .
C3 H3B 0.980 no .
C3 H3C 0.980 no .
C4 H4A 0.980 no .
C4 H4B 0.980 no .
C4 H4C 0.980 no .
C5 H5A 0.980 no .
C5 H5B 0.980 no .
C5 H5C 0.980 no .
C6 H6A 0.980 no .
C6 H6B 0.980 no .
C6 H6C 0.980 no .
C7 H7 0.950 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Fe1 C1 3.414(3) no .
N1 C11 3.371(3) no .
N2 C1 3.512(3) no .
N2 C9 2.768(3) no .
C2 C6 3.231(6) no .
C7 C10 2.697(3) no .
C8 C11 2.734(4) no .
C8 C10 3.509(4) no 2_665
C10 C8 3.509(4) no 2_665
Fe1 H1A 3.0048 no .
Fe1 H3A 3.5756 no .
Fe1 H4A 3.1773 no .
Fe1 H7 3.0156 no .
Fe1 H7 3.5409 no 2_555
Fe1 H11 3.0692 no .
S1 H1A 2.8059 no 2_555
S1 H3A 3.0857 no 2_555
S1 H4A 2.7687 no .
S1 H5A 3.3515 no .
S1 H7 3.1486 no 2_555
Si1 H6C 3.4628 no .
Si2 H2C 3.4624 no .
Si2 H11 3.5670 no .
N1 H1A 3.1413 no .
N1 H1B 3.1753 no .
N1 H2B 3.2105 no .
N1 H2C 3.2475 no .
N1 H3A 3.1388 no .
N1 H3C 3.1565 no .
N1 H4A 3.1068 no .
N1 H4C 3.1852 no .
N1 H5A 3.2429 no .
N1 H5B 3.0746 no .
N1 H6A 3.2228 no .
N1 H6C 3.2649 no .
N1 H11 2.8612 no .
N2 H1A 3.1552 no .
N2 H1B 3.1804 no .
N2 H10 3.2295 no .
C1 H2A 3.0427 no .
C1 H2B 3.1177 no .
C1 H3A 3.2387 no .
C1 H3B 3.1722 no .
C2 H1B 3.0925 no .
C2 H1C 3.0658 no .
C2 H3B 3.1113 no .
C2 H3C 3.1771 no .
C2 H6A 2.9904 no .
C2 H6C 2.8335 no .
C3 H1A 3.2443 no .
C3 H1C 3.1656 no .
C3 H2A 3.1418 no .
C3 H2C 3.1453 no .
C3 H5B 3.5557 no .
C4 H5A 3.1277 no .
C4 H5C 3.2680 no .
C4 H6A 3.1463 no .
C4 H6B 3.0518 no .
C4 H11 3.2893 no .
C5 H4A 3.2535 no .
C5 H4B 3.1322 no .
C5 H6B 3.1244 no .
C5 H6C 3.1126 no .
C5 H7 3.0204 no 2_555
C5 H12A 3.1207 no 2_555
C6 H2B 3.1852 no .
C6 H2C 2.6726 no .
C6 H4B 3.0957 no .
C6 H4C 3.0937 no .
C6 H5B 3.2644 no .
C6 H5C 2.9930 no .
C7 H5A 3.2315 no 2_555
C7 H9 3.2330 no .
C7 H11 3.1481 no .
C7 H12A 2.6039 no .
C7 H12B 2.9379 no .
C7 H12C 3.2579 no .
C8 H10 3.2454 no .
C9 H7 3.2192 no .
C9 H11 3.2370 no .
C9 H12A 3.2696 no .
C9 H12B 2.9743 no .
C9 H12C 2.6372 no .
C11 H1B 3.0863 no .
C11 H4C 3.4231 no .
C11 H7 3.1427 no .
C11 H9 3.2458 no .
C12 H5A 3.5473 no 2_555
C12 H5B 3.4904 no 2_555
C12 H7 2.6299 no .
C12 H9 2.7061 no .
H1A H3A 3.1278 no .
H1A H3B 3.4535 no .
H1B H2A 3.2716 no .
H1B H2B 2.9460 no .
H1B H11 3.0231 no .
H1C H2A 2.8398 no .
H1C H2B 3.3387 no .
H1C H3A 3.4363 no .
H1C H3B 2.9753 no .
H2A H3B 2.9371 no .
H2A H3C 3.4193 no .
H2B H6A 2.6609 no .
H2B H6C 3.0325 no .
H2C H3B 3.3320 no .
H2C H3C 3.0096 no .
H2C H6A 2.6146 no .
H2C H6B 3.5397 no .
H2C H6C 2.0598 no .
H3C H5B 2.8890 no .
H4A H5A 3.0415 no .
H4A H11 3.3503 no .
H4B H5A 3.2450 no .
H4B H5C 3.0616 no .
H4B H6A 3.3928 no .
H4B H6B 2.8693 no .
H4C H6A 2.9660 no .
H4C H6B 3.2580 no .
H4C H11 2.7007 no .
H5A H7 2.3429 no 2_555
H5A H12A 2.7235 no 2_555
H5B H6B 3.5453 no .
H5B H6C 3.0980 no .
H5B H7 2.8758 no 2_555
H5B H12A 2.8478 no 2_555
H5B H12B 3.3389 no 2_555
H5C H6B 2.8279 no .
H5C H6C 3.1491 no .
H5C H12A 3.2986 no 2_555
H7 H12A 2.4157 no .
H7 H12B 2.9793 no .
H7 H12C 3.5004 no .
H9 H10 2.3372 no .
H9 H12A 3.5613 no .
H9 H12B 3.0773 no .
H9 H12C 2.4990 no .
H10 H11 2.3245 no .
S1 H4B 3.4924 no 2_655
S1 H9 3.3803 no 2_665
S1 H12C 3.0261 no 1_545
N2 H9 3.5070 no 2_665
C1 H1C 3.3410 no 2_566
C1 H2A 3.3817 no 2_566
C1 H6A 3.5362 no 2_666
C1 H12A 3.4464 no 2_565
C1 H12C 3.5665 no 2_565
C2 H1C 3.4388 no 2_566
C2 H3C 3.4838 no 2_556
C2 H4C 3.3362 no 2_666
C2 H6A 3.3845 no 2_666
C2 H10 3.3530 no 2_666
C2 H11 3.1180 no 2_666
C2 H12B 3.3223 no 1_556
C3 H2C 3.4712 no 2_556
C3 H3C 3.5119 no 2_556
C3 H4B 3.2187 no 1_455
C3 H6C 3.2182 no 2_556
C3 H10 3.1028 no 1_445
C4 H9 3.5629 no 1_545
C4 H12B 3.3877 no 2_665
C4 H12C 3.3036 no 2_665
C6 H1B 3.4312 no 2_666
C6 H2B 3.4043 no 2_666
C6 H5C 3.5133 no 2_656
C6 H6B 3.4095 no 2_656
C6 H10 3.5287 no 2_666
C7 H12A 3.3022 no 2_565
C8 H5A 3.3089 no 1_565
C8 H12A 3.5107 no 2_565
C9 H3A 3.5449 no 1_665
C9 H5A 3.2591 no 1_565
C9 H5C 3.2166 no 1_565
C10 H2C 3.2752 no 2_666
C10 H3A 3.3259 no 1_665
C10 H5C 3.3311 no 1_565
C10 H6C 3.4132 no 2_666
C10 H12B 3.2436 no 2_665
C11 H2B 3.5086 no 2_666
C11 H2C 3.4487 no 2_666
C11 H6A 3.5844 no 2_666
C11 H12B 3.1807 no 2_665
C12 H1A 3.0288 no 2_565
C12 H2A 3.5159 no 1_554
C12 H4C 3.1900 no 2_665
C12 H5A 3.4587 no 1_565
H1A C12 3.0288 no 2_565
H1A H2A 3.5227 no 2_566
H1A H4B 3.2659 no 1_455
H1A H4C 3.2626 no 1_455
H1A H12A 2.7999 no 2_565
H1A H12B 3.1042 no 2_565
H1A H12C 2.6825 no 2_565
H1B C6 3.4312 no 2_666
H1B H1C 3.5097 no 2_566
H1B H2A 3.5703 no 2_566
H1B H5C 3.4256 no 1_565
H1B H6A 2.7076 no 2_666
H1B H6B 3.3179 no 2_666
H1B H12A 3.3889 no 2_565
H1C C1 3.3410 no 2_566
H1C C2 3.4388 no 2_566
H1C H1B 3.5097 no 2_566
H1C H1C 2.5107 no 2_566
H1C H2A 2.6098 no 2_566
H1C H4B 3.4356 no 1_455
H1C H4C 3.1955 no 1_455
H1C H12B 3.5015 no 2_565
H2A C1 3.3817 no 2_566
H2A C12 3.5159 no 1_556
H2A H1A 3.5227 no 2_566
H2A H1B 3.5703 no 2_566
H2A H1C 2.6098 no 2_566
H2A H4C 2.9667 no 2_666
H2A H5B 3.3999 no 2_556
H2A H10 3.5309 no 2_666
H2A H11 3.3256 no 2_666
H2A H12A 3.5878 no 1_556
H2A H12B 2.6695 no 1_556
H2B C6 3.4043 no 2_666
H2B C11 3.5086 no 2_666
H2B H2B 3.1188 no 2_666
H2B H4C 2.8324 no 2_666
H2B H6A 2.5287 no 2_666
H2B H10 3.5402 no 2_666
H2B H11 2.6476 no 2_666
H2B H12B 3.5023 no 1_556
H2C C3 3.4712 no 2_556
H2C C10 3.2752 no 2_666
H2C C11 3.4487 no 2_666
H2C H3C 2.6758 no 2_556
H2C H10 2.5607 no 2_666
H2C H11 2.9001 no 2_666
H2C H12B 3.3125 no 1_556
H3A C9 3.5449 no 1_445
H3A C10 3.3259 no 1_445
H3A H4B 2.6777 no 1_455
H3A H6C 3.4580 no 2_556
H3A H9 3.0344 no 1_445
H3A H10 2.5803 no 1_445
H3B H4B 2.9362 no 1_455
H3B H5B 3.2843 no 2_556
H3B H6B 2.8902 no 1_455
H3B H6C 2.8027 no 2_556
H3B H10 3.3870 no 1_445
H3C C2 3.4838 no 2_556
H3C C3 3.5119 no 2_556
H3C H2C 2.6758 no 2_556
H3C H3C 2.7514 no 2_556
H3C H6C 2.9060 no 2_556
H3C H10 2.8877 no 1_445
H4A H4A 3.5668 no 2_655
H4A H9 3.3906 no 1_545
H4A H9 3.3507 no 2_665
H4A H12B 3.3720 no 2_665
H4A H12C 3.0265 no 2_665
H4B S1 3.4924 no 2_655
H4B C3 3.2187 no 1_655
H4B H1A 3.2659 no 1_655
H4B H1C 3.4356 no 1_655
H4B H3A 2.6777 no 1_655
H4B H3B 2.9362 no 1_655
H4B H9 2.9329 no 1_545
H4B H12C 3.4760 no 2_665
H4C C2 3.3362 no 2_666
H4C C12 3.1900 no 2_665
H4C H1A 3.2626 no 1_655
H4C H1C 3.1955 no 1_655
H4C H2A 2.9667 no 2_666
H4C H2B 2.8324 no 2_666
H4C H12B 2.6031 no 2_665
H4C H12C 2.8922 no 2_665
H5A C8 3.3089 no 1_545
H5A C9 3.2591 no 1_545
H5A C12 3.4587 no 1_545
H5A H9 3.2409 no 1_545
H5A H12A 3.5680 no 1_545
H5A H12C 2.9819 no 1_545
H5B H2A 3.3999 no 2_556
H5B H3B 3.2843 no 2_556
H5C C6 3.5133 no 2_656
H5C C9 3.2166 no 1_545
H5C C10 3.3311 no 1_545
H5C H1B 3.4256 no 1_545
H5C H6B 2.8808 no 2_656
H5C H6C 3.4522 no 2_656
H5C H9 3.3104 no 1_545
H5C H10 3.4957 no 1_545
H6A C1 3.5362 no 2_666
H6A C2 3.3845 no 2_666
H6A C11 3.5844 no 2_666
H6A H1B 2.7076 no 2_666
H6A H2B 2.5287 no 2_666
H6A H10 3.4756 no 2_666
H6A H11 3.1361 no 2_666
H6B C6 3.4095 no 2_656
H6B H1B 3.3179 no 2_666
H6B H3B 2.8902 no 1_655
H6B H5C 2.8808 no 2_656
H6B H6B 2.7532 no 2_656
H6B H6C 3.2491 no 2_656
H6C C3 3.2182 no 2_556
H6C C10 3.4132 no 2_666
H6C H3A 3.4580 no 2_556
H6C H3B 2.8027 no 2_556
H6C H3C 2.9060 no 2_556
H6C H5C 3.4522 no 2_656
H6C H6B 3.2491 no 2_656
H6C H10 2.8055 no 2_666
H6C H11 3.5619 no 2_666
H7 H12A 3.2841 no 2_565
H7 H12C 3.4249 no 2_565
H9 S1 3.3803 no 2_665
H9 N2 3.5070 no 2_665
H9 C4 3.5629 no 1_565
H9 H3A 3.0344 no 1_665
H9 H4A 3.3906 no 1_565
H9 H4A 3.3507 no 2_665
H9 H4B 2.9329 no 1_565
H9 H5A 3.2409 no 1_565
H9 H5C 3.3104 no 1_565
H10 C2 3.3530 no 2_666
H10 C3 3.1028 no 1_665
H10 C6 3.5287 no 2_666
H10 H2A 3.5309 no 2_666
H10 H2B 3.5402 no 2_666
H10 H2C 2.5607 no 2_666
H10 H3A 2.5803 no 1_665
H10 H3B 3.3870 no 1_665
H10 H3C 2.8877 no 1_665
H10 H5C 3.4957 no 1_565
H10 H6A 3.4756 no 2_666
H10 H6C 2.8055 no 2_666
H10 H12B 3.0630 no 2_665
H11 C2 3.1180 no 2_666
H11 H2A 3.3256 no 2_666
H11 H2B 2.6476 no 2_666
H11 H2C 2.9001 no 2_666
H11 H6A 3.1361 no 2_666
H11 H6C 3.5619 no 2_666
H11 H12B 2.9523 no 2_665
H12A C1 3.4464 no 2_565
H12A C7 3.3022 no 2_565
H12A C8 3.5107 no 2_565
H12A H1A 2.7999 no 2_565
H12A H1B 3.3889 no 2_565
H12A H2A 3.5878 no 1_554
H12A H5A 3.5680 no 1_565
H12A H7 3.2841 no 2_565
H12A H12A 3.3055 no 2_565
H12B C2 3.3223 no 1_554
H12B C4 3.3877 no 2_665
H12B C10 3.2436 no 2_665
H12B C11 3.1807 no 2_665
H12B H1A 3.1042 no 2_565
H12B H1C 3.5015 no 2_565
H12B H2A 2.6695 no 1_554
H12B H2B 3.5023 no 1_554
H12B H2C 3.3125 no 1_554
H12B H4A 3.3720 no 2_665
H12B H4C 2.6031 no 2_665
H12B H10 3.0630 no 2_665
H12B H11 2.9523 no 2_665
H12C S1 3.0261 no 1_565
H12C C1 3.5665 no 2_565
H12C C4 3.3036 no 2_665
H12C H1A 2.6825 no 2_565
H12C H4A 3.0265 no 2_665
H12C H4B 3.4760 no 2_665
H12C H4C 2.8922 no 2_665
H12C H5A 2.9819 no 1_565
H12C H7 3.4249 no 2_565
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Fe1 Fe1 S1 Fe1 0.0 no 2_555 . 2_555
S1 Fe1 Fe1 S1 180.00(2) no . 2_555 2_555
S1 Fe1 Fe1 S1 -0.00(2) no . 2_555 .
S1 Fe1 Fe1 N1 -87.85(4) no . 2_555 2_555
S1 Fe1 Fe1 N2 91.15(3) no . 2_555 2_555
Fe1 Fe1 S1 Fe1 0.0 no 2_555 2_555 2_555
S1 Fe1 Fe1 S1 0.00(2) no 2_555 2_555 2_555
S1 Fe1 Fe1 S1 180.00(2) no 2_555 2_555 .
S1 Fe1 Fe1 N1 92.15(4) no 2_555 2_555 2_555
S1 Fe1 Fe1 N2 -88.85(3) no 2_555 2_555 2_555
Fe1 Fe1 N1 Si1 -92.59(14) no 2_555 . .
Fe1 Fe1 N1 Si2 74.07(13) no 2_555 . .
N1 Fe1 Fe1 S1 87.85(11) no . 2_555 2_555
N1 Fe1 Fe1 S1 -92.15(11) no . 2_555 .
N1 Fe1 Fe1 N1 180.00(11) no . 2_555 2_555
N1 Fe1 Fe1 N2 -1.00(11) no . 2_555 2_555
Fe1 Fe1 N2 C7 19.07(17) no 2_555 . .
Fe1 Fe1 N2 C11 -160.41(12) no 2_555 . .
N2 Fe1 Fe1 S1 -91.15(7) no . 2_555 2_555
N2 Fe1 Fe1 S1 88.85(7) no . 2_555 .
N2 Fe1 Fe1 N1 1.00(8) no . 2_555 2_555
N2 Fe1 Fe1 N2 180.00(7) no . 2_555 2_555
S1 Fe1 S1 Fe1 0.00(2) no . 2_555 2_555
S1 Fe1 S1 Fe1 0.00(2) no 2_555 . 2_555
S1 Fe1 N1 Si1 -158.55(6) no . . .
S1 Fe1 N1 Si2 8.11(12) no . . .
N1 Fe1 S1 Fe1 135.61(6) no . . 2_555
S1 Fe1 N2 C7 72.89(15) no . . .
S1 Fe1 N2 C11 -106.59(14) no . . .
N2 Fe1 S1 Fe1 -110.00(6) no . . 2_555
S1 Fe1 N1 Si1 -29.88(12) no 2_555 . .
S1 Fe1 N1 Si2 136.78(7) no 2_555 . .
N1 Fe1 S1 Fe1 -136.67(7) no . 2_555 2_555
S1 Fe1 N2 C7 -34.80(15) no 2_555 . .
S1 Fe1 N2 C11 145.72(13) no 2_555 . .
N2 Fe1 S1 Fe1 108.57(6) no . 2_555 2_555
N1 Fe1 N2 C7 -160.31(14) no . . .
N1 Fe1 N2 C11 20.21(17) no . . .
N2 Fe1 N1 Si1 86.48(11) no . . .
N2 Fe1 N1 Si2 -106.87(11) no . . .
C1 Si1 N1 Fe1 -40.73(11) no . . .
C1 Si1 N1 Si2 153.90(11) no . . .
C2 Si1 N1 Fe1 -158.35(13) no . . .
C2 Si1 N1 Si2 36.28(18) no . . .
C3 Si1 N1 Fe1 81.07(16) no . . .
C3 Si1 N1 Si2 -84.30(16) no . . .
C4 Si2 N1 Fe1 47.60(12) no . . .
C4 Si2 N1 Si1 -147.65(11) no . . .
C5 Si2 N1 Fe1 -73.70(15) no . . .
C5 Si2 N1 Si1 91.06(14) no . . .
C6 Si2 N1 Fe1 166.93(11) no . . .
C6 Si2 N1 Si1 -28.32(16) no . . .
Fe1 N2 C7 C8 179.48(16) no . . .
Fe1 N2 C11 C10 178.91(15) no . . .
C7 N2 C11 C10 -0.6(4) no . . .
C11 N2 C7 C8 -1.0(4) no . . .
N2 C7 C8 C9 2.1(4) no . . .
N2 C7 C8 C12 -178.6(2) no . . .
C7 C8 C9 C10 -1.6(4) no . . .
C12 C8 C9 C10 179.1(2) no . . .
C8 C9 C10 C11 0.1(4) no . . .
C9 C10 C11 N2 1.0(4) no . . .
