#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:04:00 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232383 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347566.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_4347566
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                108.444(4)
_cell_angle_beta                 99.449(3)
_cell_angle_gamma                109.722(7)
_cell_formula_units_Z            1
_cell_length_a                   9.016(5)
_cell_length_b                   9.904(6)
_cell_length_c                   12.038(7)
_cell_measurement_reflns_used    8404
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     914.6(9)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0446
_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            11157
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             362.00
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                3429
_reflns_number_total             4132
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b00352_si_003.cif
_cod_data_source_block           2c
_cod_database_code               4347566
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 0.12746(3) 0.09911(3) 0.60521(2) 0.02771(11) Uani 1 2 d .
S1 S 0.06896(7) -0.14495(6) 0.48854(5) 0.03370(15) Uani 1 2 d .
Si1 Si 0.24292(9) 0.04375(9) 0.83695(6) 0.04224(18) Uani 1 2 d .
Si2 Si 0.12395(10) 0.30503(9) 0.85930(6) 0.04434(19) Uani 1 2 d .
N1 N 0.1830(2) 0.1637(2) 0.78041(16) 0.0310(4) Uani 1 2 d .
N2 N 0.3398(2) 0.2248(2) 0.57011(16) 0.0334(4) Uani 1 2 d .
C1 C 0.3997(4) -0.0049(4) 0.7698(3) 0.0629(8) Uani 1 2 d .
C2 C 0.0587(5) -0.1440(4) 0.7988(4) 0.0707(9) Uani 1 2 d .
C3 C 0.3374(6) 0.1272(5) 1.0072(3) 0.0880(14) Uani 1 2 d .
C4 C -0.1031(6) 0.2160(5) 0.8418(5) 0.0908(14) Uani 1 2 d .
C5 C 0.1643(5) 0.4640(3) 0.8015(3) 0.0630(8) Uani 1 2 d .
C6 C 0.2399(8) 0.4102(5) 1.0270(3) 0.117(2) Uani 1 2 d .
C7 C 0.4852(3) 0.3154(3) 0.6572(2) 0.0461(6) Uani 1 2 d .
C8 C 0.6281(3) 0.3896(3) 0.6332(3) 0.0515(6) Uani 1 2 d .
C9 C 0.6247(3) 0.3725(3) 0.5142(2) 0.0390(5) Uani 1 2 d .
C10 C 0.4740(3) 0.2792(3) 0.4241(2) 0.0429(5) Uani 1 2 d .
C11 C 0.3363(3) 0.2085(3) 0.4546(2) 0.0408(5) Uani 1 2 d .
C12 C 0.7782(4) 0.4490(3) 0.4847(3) 0.0540(7) Uani 1 2 d .
H1A H 0.35985 -0.04284 0.68009 0.0754 Uiso 1 2 calc R
H1B H 0.41791 -0.08629 0.79199 0.0754 Uiso 1 2 calc R
H1C H 0.50395 0.08904 0.80188 0.0754 Uiso 1 2 calc R
H2A H 0.00736 -0.19695 0.70957 0.0849 Uiso 1 2 calc R
H2B H -0.0218 -0.12046 0.83804 0.0849 Uiso 1 2 calc R
H2C H 0.09468 -0.21228 0.82913 0.0849 Uiso 1 2 calc R
H3A H 0.25924 0.1536 1.04783 0.1057 Uiso 1 2 calc R
H3B H 0.43908 0.22176 1.03225 0.1057 Uiso 1 2 calc R
H3C H 0.36337 0.04982 1.03095 0.1057 Uiso 1 2 calc R
H4A H -0.12992 0.12153 0.85886 0.1090 Uiso 1 2 calc R
H4B H -0.16714 0.18837 0.75766 0.1090 Uiso 1 2 calc R
H4C H -0.13062 0.29154 0.89977 0.1090 Uiso 1 2 calc R
H5A H 0.27687 0.49841 0.79522 0.0756 Uiso 1 2 calc R
H5B H 0.1523 0.55257 0.85864 0.0756 Uiso 1 2 calc R
H5C H 0.08483 0.42456 0.72032 0.0756 Uiso 1 2 calc R
H6A H 0.22436 0.50666 1.0606 0.1402 Uiso 1 2 calc R
H6B H 0.35781 0.43608 1.03866 0.1402 Uiso 1 2 calc R
H6C H 0.19818 0.3429 1.06971 0.1402 Uiso 1 2 calc R
H7 H 0.49041 0.32942 0.73976 0.0553 Uiso 1 2 calc R
H8 H 0.72874 0.45239 0.69841 0.0618 Uiso 1 2 calc R
H10 H 0.46555 0.26392 0.34094 0.0514 Uiso 1 2 calc R
H11 H 0.23414 0.14531 0.39097 0.0489 Uiso 1 2 calc R
H12A H 0.77786 0.54218 0.47255 0.0648 Uiso 1 2 calc R
H12B H 0.7817 0.37536 0.40943 0.0648 Uiso 1 2 calc R
H12C H 0.87548 0.47948 0.55273 0.0648 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)
;
S S 0.1246 0.1234
;
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)
;
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 51.58(2) yes 2_556 .
Fe1 Fe1 S1 51.69(4) yes 2_556 2_556
Fe1 Fe1 N1 141.34(6) yes 2_556 .
Fe1 Fe1 N2 112.29(6) yes 2_556 .
S1 Fe1 S1 103.27(4) yes . 2_556
S1 Fe1 N1 119.10(7) yes . .
S1 Fe1 N2 102.64(6) yes . .
S1 Fe1 N1 118.88(8) yes 2_556 .
S1 Fe1 N2 104.60(8) yes 2_556 .
N1 Fe1 N2 106.36(7) yes . .
Fe1 S1 Fe1 76.73(4) yes . 2_556
N1 Si1 C1 110.97(16) yes . .
N1 Si1 C2 110.23(17) yes . .
N1 Si1 C3 115.29(19) yes . .
C1 Si1 C2 108.67(19) yes . .
C1 Si1 C3 105.8(2) yes . .
C2 Si1 C3 105.6(2) yes . .
N1 Si2 C4 110.26(17) yes . .
N1 Si2 C5 111.47(16) yes . .
N1 Si2 C6 114.2(2) yes . .
C4 Si2 C5 108.3(2) yes . .
C4 Si2 C6 108.3(3) yes . .
C5 Si2 C6 104.02(18) yes . .
Fe1 N1 Si1 115.71(11) yes . .
Fe1 N1 Si2 116.76(13) yes . .
Si1 N1 Si2 125.75(13) yes . .
Fe1 N2 C7 122.99(19) yes . .
Fe1 N2 C11 120.02(13) yes . .
C7 N2 C11 116.9(2) yes . .
N2 C7 C8 123.3(3) yes . .
C7 C8 C9 119.9(2) yes . .
C8 C9 C10 116.8(3) yes . .
C8 C9 C12 121.3(2) yes . .
C10 C9 C12 121.9(3) yes . .
C9 C10 C11 120.2(3) yes . .
N2 C11 C10 122.96(19) yes . .
Si1 C1 H1A 109.470 no . .
Si1 C1 H1B 109.468 no . .
Si1 C1 H1C 109.469 no . .
H1A C1 H1B 109.477 no . .
H1A C1 H1C 109.471 no . .
H1B C1 H1C 109.472 no . .
Si1 C2 H2A 109.468 no . .
Si1 C2 H2B 109.467 no . .
Si1 C2 H2C 109.473 no . .
H2A C2 H2B 109.467 no . .
H2A C2 H2C 109.478 no . .
H2B C2 H2C 109.473 no . .
Si1 C3 H3A 109.477 no . .
Si1 C3 H3B 109.474 no . .
Si1 C3 H3C 109.472 no . .
H3A C3 H3B 109.475 no . .
H3A C3 H3C 109.459 no . .
H3B C3 H3C 109.470 no . .
Si2 C4 H4A 109.473 no . .
Si2 C4 H4B 109.475 no . .
Si2 C4 H4C 109.470 no . .
H4A C4 H4B 109.473 no . .
H4A C4 H4C 109.471 no . .
H4B C4 H4C 109.465 no . .
Si2 C5 H5A 109.471 no . .
Si2 C5 H5B 109.474 no . .
Si2 C5 H5C 109.471 no . .
H5A C5 H5B 109.473 no . .
H5A C5 H5C 109.469 no . .
H5B C5 H5C 109.469 no . .
Si2 C6 H6A 109.474 no . .
Si2 C6 H6B 109.467 no . .
Si2 C6 H6C 109.470 no . .
H6A C6 H6B 109.475 no . .
H6A C6 H6C 109.472 no . .
H6B C6 H6C 109.469 no . .
N2 C7 H7 118.368 no . .
C8 C7 H7 118.368 no . .
C7 C8 H8 120.046 no . .
C9 C8 H8 120.052 no . .
C9 C10 H10 119.915 no . .
C11 C10 H10 119.912 no . .
N2 C11 H11 118.517 no . .
C10 C11 H11 118.528 no . .
C9 C12 H12A 109.467 no . .
C9 C12 H12B 109.473 no . .
C9 C12 H12C 109.477 no . .
H12A C12 H12B 109.469 no . .
H12A C12 H12C 109.473 no . .
H12B C12 H12C 109.469 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 2.7294(11) yes 2_556
Fe1 S1 2.2004(14) yes .
Fe1 S1 2.1969(11) yes 2_556
Fe1 N1 1.921(2) yes .
Fe1 N2 2.093(2) yes .
Si1 N1 1.730(3) yes .
Si1 C1 1.864(4) yes .
Si1 C2 1.885(4) yes .
Si1 C3 1.868(3) yes .
Si2 N1 1.724(2) yes .
Si2 C4 1.880(5) yes .
Si2 C5 1.867(4) yes .
Si2 C6 1.870(3) yes .
N2 C7 1.335(3) yes .
N2 C11 1.342(3) yes .
C7 C8 1.379(4) yes .
C8 C9 1.382(4) yes .
C9 C10 1.383(3) yes .
C9 C12 1.496(4) yes .
C10 C11 1.375(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 .
C8 H8 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 3.523(5) no .
Fe1 C5 3.505(4) no .
S1 C5 3.567(3) no 2_556
N1 C7 3.443(4) no .
N2 C9 2.801(4) no .
C3 C6 3.162(9) no .
C7 C10 2.694(4) no .
C8 C11 2.698(3) no .
Fe1 H1A 3.0576 no .
Fe1 H2A 3.4617 no .
Fe1 H5A 3.5150 no .
Fe1 H5C 3.2622 no .
Fe1 H7 3.0690 no .
Fe1 H11 3.0083 no .
Fe1 H11 3.3592 no 2_556
S1 H1A 2.8226 no .
S1 H2A 2.9686 no .
S1 H4B 3.1724 no 2_556
S1 H5C 2.7877 no 2_556
S1 H11 3.4180 no .
S1 H11 3.2970 no 2_556
Si1 H6B 3.5433 no .
Si1 H6C 3.5660 no .
Si2 H3A 3.3715 no .
N1 H1A 3.0754 no .
N1 H1C 3.2107 no .
N1 H2A 3.1316 no .
N1 H2B 3.1562 no .
N1 H3A 3.2203 no .
N1 H3B 3.2490 no .
N1 H4A 3.0585 no .
N1 H4B 3.2215 no .
N1 H5A 3.0688 no .
N1 H5C 3.2395 no .
N1 H6B 3.1049 no .
N1 H6C 3.3264 no .
N1 H7 2.9152 no .
N2 H1A 3.3585 no .
N2 H5A 3.4499 no .
N2 H8 3.2324 no .
N2 H10 3.2332 no .
C1 H2A 3.2255 no .
C1 H2C 3.1713 no .
C1 H3B 3.1233 no .
C1 H3C 3.1093 no .
C1 H7 3.2842 no .
C2 H1A 3.2811 no .
C2 H1B 3.1131 no .
C2 H3A 3.1583 no .
C2 H3C 3.0927 no .
C2 H4A 3.5426 no .
C2 H11 3.1890 no 2_556
C3 H1B 3.1460 no .
C3 H1C 3.0854 no .
C3 H2B 3.1565 no .
C3 H2C 3.1017 no .
C3 H6B 2.8988 no .
C3 H6C 2.7946 no .
C4 H5B 3.2705 no .
C4 H5C 3.1050 no .
C4 H6A 3.2947 no .
C4 H6C 3.0907 no .
C4 H11 3.4301 no 2_556
C5 H4B 3.1185 no .
C5 H4C 3.2608 no .
C5 H6A 2.9423 no .
C5 H6B 3.2344 no .
C6 H3A 2.6905 no .
C6 H3B 3.0020 no .
C6 H4A 3.3280 no .
C6 H4C 3.0686 no .
C6 H5A 3.2114 no .
C6 H5B 2.9589 no .
C7 H1A 3.4579 no .
C7 H1C 3.2740 no .
C7 H5A 3.3150 no .
C7 H11 3.1399 no .
C8 H10 3.2220 no .
C8 H12A 3.0295 no .
C8 H12B 3.2112 no .
C8 H12C 2.5732 no .
C9 H7 3.2378 no .
C9 H11 3.2387 no .
C10 H8 3.2230 no .
C10 H12A 2.8856 no .
C10 H12B 2.6680 no .
C10 H12C 3.2870 no .
C11 H2A 3.3353 no 2_556
C11 H4B 3.5531 no 2_556
C11 H7 3.1402 no .
C12 H8 2.6741 no .
C12 H10 2.6840 no .
H1A H2A 3.1615 no .
H1A H2C 3.5152 no .
H1A H7 3.2576 no .
H1B H2A 3.3548 no .
H1B H2C 2.9285 no .
H1B H3B 3.3988 no .
H1B H3C 2.9651 no .
H1C H3B 2.9164 no .
H1C H3C 3.2946 no .
H1C H7 2.7449 no .
H2A H11 2.5972 no 2_556
H2B H3A 3.0142 no .
H2B H3C 3.3493 no .
H2B H4A 2.8344 no .
H2B H11 2.9741 no 2_556
H2C H3A 3.3639 no .
H2C H3C 2.8883 no .
H3A H6A 3.5731 no .
H3A H6B 2.6793 no .
H3A H6C 2.0783 no .
H3B H6B 2.4521 no .
H3B H6C 2.8457 no .
H4A H6C 3.1042 no .
H4A H11 3.0461 no 2_556
H4B H5B 3.4421 no .
H4B H5C 2.8721 no .
H4B H11 3.0073 no 2_556
H4C H5B 3.1952 no .
H4C H5C 3.4098 no .
H4C H6A 3.0470 no .
H4C H6C 3.0926 no .
H5A H6A 3.2854 no .
H5A H6B 3.2013 no .
H5A H7 2.9738 no .
H5B H6A 2.6305 no .
H5B H6B 3.3417 no .
H7 H8 2.3058 no .
H8 H12A 3.1684 no .
H8 H12B 3.4675 no .
H8 H12C 2.3912 no .
H10 H11 2.3026 no .
H10 H12A 2.9273 no .
H10 H12B 2.5597 no .
H10 H12C 3.5853 no .
S1 H12A 3.2396 no 1_445
S1 H12B 3.4399 no 2_656
S1 H12C 3.4110 no 2_656
N2 H12A 2.9892 no 2_666
C1 H3C 3.1860 no 2_657
C1 H10 3.2102 no 2_656
C1 H12B 3.2521 no 2_656
C2 H6C 3.4413 no 2_557
C2 H12C 3.5575 no 1_445
C3 H1B 3.2162 no 2_657
C3 H4A 3.5435 no 2_557
C4 H1C 3.2273 no 1_455
C4 H6A 3.2449 no 2_567
C5 H2C 3.3961 no 1_565
C5 H3B 3.5604 no 2_667
C5 H12A 3.4086 no 2_666
C5 H12B 3.4139 no 2_666
C6 H4C 3.3279 no 2_567
C6 H7 3.0645 no 2_667
C6 H8 3.0730 no 2_667
C7 H6A 3.4179 no 2_667
C7 H6B 3.4224 no 2_667
C7 H12A 3.5337 no 2_666
C8 H6A 3.3885 no 2_667
C8 H6C 3.4097 no 2_667
C9 H1A 3.4253 no 2_656
C10 H1A 3.2285 no 2_656
C10 H1B 3.2112 no 2_656
C10 H12A 3.4755 no 2_666
C11 H12A 2.9268 no 2_666
C12 H1A 3.5250 no 2_656
C12 H2A 3.3408 no 1_665
C12 H5A 3.5508 no 2_666
C12 H5C 3.3313 no 2_666
C12 H12B 3.5601 no 2_766
C12 H12C 3.1026 no 2_766
H1A C9 3.4253 no 2_656
H1A C10 3.2285 no 2_656
H1A C12 3.5250 no 2_656
H1A H10 3.0729 no 2_656
H1A H12B 2.8464 no 2_656
H1B C3 3.2162 no 2_657
H1B C10 3.2112 no 2_656
H1B H3A 3.5938 no 2_657
H1B H3B 3.1634 no 2_657
H1B H3C 2.4929 no 2_657
H1B H10 2.6035 no 2_656
H1B H12B 2.8305 no 2_656
H1C C4 3.2273 no 1_655
H1C H3C 3.0730 no 2_657
H1C H4A 3.1418 no 1_655
H1C H4B 2.9876 no 1_655
H1C H4C 3.0060 no 1_655
H1C H6A 3.5537 no 2_667
H1C H10 3.5004 no 2_656
H2A C12 3.3408 no 1_445
H2A H8 3.4779 no 1_445
H2A H12A 2.9810 no 1_445
H2A H12B 3.2175 no 2_656
H2A H12C 2.8480 no 1_445
H2B H3A 2.7120 no 2_557
H2B H6C 2.8946 no 2_557
H2C C5 3.3961 no 1_545
H2C H4A 3.5065 no 2_557
H2C H4C 3.5801 no 2_557
H2C H5B 2.6645 no 1_545
H2C H5C 3.3801 no 1_545
H2C H6C 3.1425 no 2_557
H2C H8 3.4619 no 1_445
H2C H12B 3.3807 no 2_656
H2C H12C 3.4115 no 1_445
H3A H1B 3.5938 no 2_657
H3A H2B 2.7120 no 2_557
H3A H4A 3.2045 no 2_557
H3A H10 3.3373 no 1_556
H3B C5 3.5604 no 2_667
H3B H1B 3.1634 no 2_657
H3B H5A 2.8938 no 2_667
H3B H5B 3.3600 no 2_667
H3B H10 3.5637 no 1_556
H3C C1 3.1860 no 2_657
H3C H1B 2.4929 no 2_657
H3C H1C 3.0730 no 2_657
H3C H3C 3.0622 no 2_657
H3C H4A 3.0000 no 2_557
H3C H10 3.4375 no 1_556
H4A C3 3.5435 no 2_557
H4A H1C 3.1418 no 1_455
H4A H2C 3.5065 no 2_557
H4A H3A 3.2045 no 2_557
H4A H3C 3.0000 no 2_557
H4B H1C 2.9876 no 1_455
H4B H6A 3.3788 no 2_567
H4B H8 3.2931 no 1_455
H4C C6 3.3279 no 2_567
H4C H1C 3.0060 no 1_455
H4C H2C 3.5801 no 2_557
H4C H5B 2.9033 no 2_567
H4C H6A 2.3676 no 2_567
H4C H8 3.5803 no 1_455
H5A C12 3.5508 no 2_666
H5A H3B 2.8938 no 2_667
H5A H6B 3.2928 no 2_667
H5A H12A 3.0528 no 2_666
H5A H12B 3.1430 no 2_666
H5B H2C 2.6645 no 1_565
H5B H3B 3.3600 no 2_667
H5B H4C 2.9033 no 2_567
H5B H6A 3.5947 no 2_567
H5C C12 3.3313 no 2_666
H5C H2C 3.3801 no 1_565
H5C H8 3.2891 no 1_455
H5C H12A 2.8608 no 2_666
H5C H12B 2.9632 no 2_666
H5C H12C 2.8400 no 1_455
H6A C4 3.2449 no 2_567
H6A C7 3.4179 no 2_667
H6A C8 3.3885 no 2_667
H6A H1C 3.5537 no 2_667
H6A H4B 3.3788 no 2_567
H6A H4C 2.3676 no 2_567
H6A H5B 3.5947 no 2_567
H6A H7 2.7765 no 2_667
H6A H8 2.7379 no 2_667
H6B C7 3.4224 no 2_667
H6B H5A 3.2928 no 2_667
H6B H6B 2.8951 no 2_667
H6B H7 2.6680 no 2_667
H6B H8 3.3208 no 2_667
H6C C2 3.4413 no 2_557
H6C C8 3.4097 no 2_667
H6C H2B 2.8946 no 2_557
H6C H2C 3.1425 no 2_557
H6C H7 3.2714 no 2_667
H6C H8 2.6926 no 2_667
H7 C6 3.0645 no 2_667
H7 H6A 2.7765 no 2_667
H7 H6B 2.6680 no 2_667
H7 H6C 3.2714 no 2_667
H8 C6 3.0730 no 2_667
H8 H2A 3.4779 no 1_665
H8 H2C 3.4619 no 1_665
H8 H4B 3.2931 no 1_655
H8 H4C 3.5803 no 1_655
H8 H5C 3.2891 no 1_655
H8 H6A 2.7379 no 2_667
H8 H6B 3.3208 no 2_667
H8 H6C 2.6926 no 2_667
H10 C1 3.2102 no 2_656
H10 H1A 3.0729 no 2_656
H10 H1B 2.6035 no 2_656
H10 H1C 3.5004 no 2_656
H10 H3A 3.3373 no 1_554
H10 H3B 3.5637 no 1_554
H10 H3C 3.4375 no 1_554
H11 H12A 3.0590 no 2_666
H12A S1 3.2396 no 1_665
H12A N2 2.9892 no 2_666
H12A C5 3.4086 no 2_666
H12A C7 3.5337 no 2_666
H12A C10 3.4755 no 2_666
H12A C11 2.9268 no 2_666
H12A H2A 2.9810 no 1_665
H12A H5A 3.0528 no 2_666
H12A H5C 2.8608 no 2_666
H12A H11 3.0590 no 2_666
H12A H12C 3.2605 no 2_766
H12B S1 3.4399 no 2_656
H12B C1 3.2521 no 2_656
H12B C5 3.4139 no 2_666
H12B C12 3.5601 no 2_766
H12B H1A 2.8464 no 2_656
H12B H1B 2.8305 no 2_656
H12B H2A 3.2175 no 2_656
H12B H2C 3.3807 no 2_656
H12B H5A 3.1430 no 2_666
H12B H5C 2.9632 no 2_666
H12B H12C 2.8199 no 2_766
H12C S1 3.4110 no 2_656
H12C C2 3.5575 no 1_665
H12C C12 3.1026 no 2_766
H12C H2A 2.8480 no 1_665
H12C H2C 3.4115 no 1_665
H12C H5C 2.8400 no 1_655
H12C H12A 3.2605 no 2_766
H12C H12B 2.8199 no 2_766
H12C H12C 2.7322 no 2_766
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_556 . 2_556
S1 Fe1 Fe1 S1 180.00(3) no . 2_556 2_556
S1 Fe1 Fe1 S1 -0.00(2) no . 2_556 .
S1 Fe1 Fe1 N1 -89.88(5) no . 2_556 2_556
S1 Fe1 Fe1 N2 91.34(4) no . 2_556 2_556
Fe1 Fe1 S1 Fe1 -0.000(13) no 2_556 2_556 2_556
S1 Fe1 Fe1 S1 0.00(2) no 2_556 2_556 2_556
S1 Fe1 Fe1 S1 180.00(3) no 2_556 2_556 .
S1 Fe1 Fe1 N1 90.12(5) no 2_556 2_556 2_556
S1 Fe1 Fe1 N2 -88.66(4) no 2_556 2_556 2_556
Fe1 Fe1 N1 Si1 82.34(15) no 2_556 . .
Fe1 Fe1 N1 Si2 -83.32(15) no 2_556 . .
N1 Fe1 Fe1 S1 89.88(12) no . 2_556 2_556
N1 Fe1 Fe1 S1 -90.12(12) no . 2_556 .
N1 Fe1 Fe1 N1 180.00(12) no . 2_556 2_556
N1 Fe1 Fe1 N2 1.22(12) no . 2_556 2_556
Fe1 Fe1 N2 C7 -172.23(14) no 2_556 . .
Fe1 Fe1 N2 C11 3.42(18) no 2_556 . .
N2 Fe1 Fe1 S1 -91.34(8) no . 2_556 2_556
N2 Fe1 Fe1 S1 88.66(8) no . 2_556 .
N2 Fe1 Fe1 N1 -1.22(8) no . 2_556 2_556
N2 Fe1 Fe1 N2 180.00(7) no . 2_556 2_556
S1 Fe1 S1 Fe1 0.00(3) no . 2_556 2_556
S1 Fe1 S1 Fe1 0.00(3) no 2_556 . 2_556
S1 Fe1 N1 Si1 18.63(13) no . . .
S1 Fe1 N1 Si2 -147.03(8) no . . .
N1 Fe1 S1 Fe1 134.36(7) no . . 2_556
S1 Fe1 N2 C7 -118.84(16) no . . .
S1 Fe1 N2 C11 56.81(17) no . . .
N2 Fe1 S1 Fe1 -108.56(8) no . . 2_556
S1 Fe1 N1 Si1 146.00(8) no 2_556 . .
S1 Fe1 N1 Si2 -19.66(12) no 2_556 . .
N1 Fe1 S1 Fe1 -134.48(7) no . 2_556 2_556
S1 Fe1 N2 C7 133.61(16) no 2_556 . .
S1 Fe1 N2 C11 -50.74(17) no 2_556 . .
N2 Fe1 S1 Fe1 107.08(6) no . 2_556 2_556
N1 Fe1 N2 C7 7.0(2) no . . .
N1 Fe1 N2 C11 -177.38(16) no . . .
N2 Fe1 N1 Si1 -96.48(12) no . . .
N2 Fe1 N1 Si2 97.86(13) no . . .
C1 Si1 N1 Fe1 47.79(14) no . . .
C1 Si1 N1 Si2 -148.02(13) no . . .
C2 Si1 N1 Fe1 -72.65(18) no . . .
C2 Si1 N1 Si2 91.53(17) no . . .
C3 Si1 N1 Fe1 167.99(19) no . . .
C3 Si1 N1 Si2 -27.8(2) no . . .
C4 Si2 N1 Fe1 77.6(2) no . . .
C4 Si2 N1 Si1 -86.4(2) no . . .
C5 Si2 N1 Fe1 -42.68(16) no . . .
C5 Si2 N1 Si1 153.29(14) no . . .
C6 Si2 N1 Fe1 -160.2(2) no . . .
C6 Si2 N1 Si1 35.8(2) no . . .
Fe1 N2 C7 C8 175.22(18) no . . .
Fe1 N2 C11 C10 -175.44(19) no . . .
C7 N2 C11 C10 0.5(4) no . . .
C11 N2 C7 C8 -0.5(4) no . . .
N2 C7 C8 C9 0.4(5) no . . .
C7 C8 C9 C10 -0.1(5) no . . .
C7 C8 C9 C12 -178.9(3) no . . .
C8 C9 C10 C11 0.0(5) no . . .
C12 C9 C10 C11 178.8(3) no . . .
C9 C10 C11 N2 -0.2(5) no . . .
