#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:04:00 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232383 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347564.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_4347564
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         'C22 H46 Fe2 N4 S2 Si4'
_chemical_formula_sum            'C22 H46 Fe2 N4 S2 Si4'
_chemical_formula_weight         654.79
_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                105.222(3)
_cell_angle_beta                 96.810(3)
_cell_angle_gamma                114.7035(18)
_cell_formula_units_Z            1
_cell_length_a                   9.045(3)
_cell_length_b                   9.259(3)
_cell_length_c                   11.537(3)
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     817.7(4)
_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, 2010)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0321
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8558
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             346.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0371P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                3048
_reflns_number_total             3709
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b00352_si_003.cif
_cod_data_source_block           2a
_cod_original_cell_volume        817.7(5)
_cod_database_code               4347564
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 0.11698(3) 0.12974(3) 0.60406(2) 0.01885(8) Uani 1.0 2 d .
S1 S 0.15317(6) -0.05384(6) 0.46064(4) 0.02338(11) Uani 1.0 2 d .
Si1 Si 0.10779(6) 0.25298(6) 0.87636(4) 0.02148(12) Uani 1.0 2 d .
Si2 Si 0.34689(6) 0.09960(6) 0.81118(4) 0.02067(12) Uani 1.0 2 d .
N1 N 0.21042(18) 0.17887(17) 0.77763(12) 0.0184(3) Uani 1.0 2 d .
N2 N 0.24688(19) 0.36527(18) 0.58017(13) 0.0233(4) Uani 1.0 2 d .
C1 C 0.0623(3) 0.4135(3) 0.83203(18) 0.0311(5) Uani 1.0 2 d .
C2 C -0.0955(3) 0.0761(3) 0.87226(19) 0.0357(5) Uani 1.0 2 d .
C3 C 0.2310(3) 0.3622(3) 1.04435(17) 0.0340(5) Uani 1.0 2 d .
C4 C 0.5136(3) 0.1516(3) 0.72445(18) 0.0307(5) Uani 1.0 2 d .
C5 C 0.4668(3) 0.1873(3) 0.97897(17) 0.0304(5) Uani 1.0 2 d .
C6 C 0.2301(3) -0.1352(3) 0.77185(18) 0.0308(5) Uani 1.0 2 d .
C7 C 0.1872(3) 0.3962(3) 0.4825(2) 0.0392(6) Uani 1.0 2 d .
C8 C 0.2684(4) 0.5496(3) 0.4647(3) 0.0473(6) Uani 1.0 2 d .
C9 C 0.4157(3) 0.6744(3) 0.5485(2) 0.0396(6) Uani 1.0 2 d .
C10 C 0.4773(3) 0.6435(3) 0.6486(2) 0.0388(6) Uani 1.0 2 d .
C11 C 0.3899(3) 0.4895(3) 0.66207(17) 0.0292(5) Uani 1.0 2 d .
H1A H -0.0064 0.3628 0.7458 0.0373 Uiso 1.0 2 calc R
H1B H 0.1686 0.5111 0.8398 0.0373 Uiso 1.0 2 calc R
H1C H 0.0010 0.4506 0.8873 0.0373 Uiso 1.0 2 calc R
H2A H -0.1667 0.0177 0.7866 0.0428 Uiso 1.0 2 calc R
H2B H -0.1536 0.1219 0.9256 0.0428 Uiso 1.0 2 calc R
H2C H -0.0728 -0.0041 0.9024 0.0428 Uiso 1.0 2 calc R
H3A H 0.2304 0.2775 1.0807 0.0408 Uiso 1.0 2 calc R
H3B H 0.1794 0.4254 1.0899 0.0408 Uiso 1.0 2 calc R
H3C H 0.3474 0.4407 1.0500 0.0408 Uiso 1.0 2 calc R
H4A H 0.4622 0.0873 0.6354 0.0369 Uiso 1.0 2 calc R
H4B H 0.5988 0.1215 0.7547 0.0369 Uiso 1.0 2 calc R
H4C H 0.5669 0.2732 0.7379 0.0369 Uiso 1.0 2 calc R
H5A H 0.3891 0.1456 1.0289 0.0365 Uiso 1.0 2 calc R
H5B H 0.5203 0.3114 1.0081 0.0365 Uiso 1.0 2 calc R
H5C H 0.5535 0.1508 0.9876 0.0365 Uiso 1.0 2 calc R
H6A H 0.1368 -0.1634 0.8115 0.0370 Uiso 1.0 2 calc R
H6B H 0.3069 -0.1748 0.8020 0.0370 Uiso 1.0 2 calc R
H6C H 0.1855 -0.1905 0.6814 0.0370 Uiso 1.0 2 calc R
H7 H 0.0854 0.3097 0.4234 0.0470 Uiso 1.0 2 calc R
H8 H 0.2222 0.5679 0.3949 0.0567 Uiso 1.0 2 calc R
H9 H 0.4741 0.7803 0.5377 0.0475 Uiso 1.0 2 calc R
H10 H 0.5797 0.7279 0.7081 0.0465 Uiso 1.0 2 calc R
H11 H 0.4329 0.4705 0.7327 0.0351 Uiso 1.0 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)
;
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)
;
Si Si 0.0817 0.0704
;
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)
;
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 51.63(3) yes 2_556 .
Fe1 Fe1 S1 51.425(17) yes 2_556 2_556
Fe1 Fe1 N1 141.46(5) yes 2_556 .
Fe1 Fe1 N2 115.43(5) yes 2_556 .
S1 Fe1 S1 103.05(3) yes . 2_556
S1 Fe1 N1 119.47(6) yes . .
S1 Fe1 N2 105.77(6) yes . .
S1 Fe1 N1 118.77(6) yes 2_556 .
S1 Fe1 N2 105.22(6) yes 2_556 .
N1 Fe1 N2 103.11(6) yes . .
Fe1 S1 Fe1 76.95(3) yes . 2_556
N1 Si1 C1 110.97(10) yes . .
N1 Si1 C2 111.06(9) yes . .
N1 Si1 C3 114.49(11) yes . .
C1 Si1 C2 108.50(12) yes . .
C1 Si1 C3 105.21(11) yes . .
C2 Si1 C3 106.25(10) yes . .
N1 Si2 C4 111.12(11) yes . .
N1 Si2 C5 114.75(10) yes . .
N1 Si2 C6 111.01(10) yes . .
C4 Si2 C5 104.66(10) yes . .
C4 Si2 C6 109.34(11) yes . .
C5 Si2 C6 105.58(10) yes . .
Fe1 N1 Si1 113.83(10) yes . .
Fe1 N1 Si2 116.94(9) yes . .
Si1 N1 Si2 127.33(10) yes . .
Fe1 N2 C7 120.98(11) yes . .
Fe1 N2 C11 121.56(15) yes . .
C7 N2 C11 117.46(18) yes . .
N2 C7 C8 122.45(17) yes . .
C7 C8 C9 119.3(3) yes . .
C8 C9 C10 118.5(3) yes . .
C9 C10 C11 119.46(17) yes . .
N2 C11 C10 122.8(2) yes . .
Si1 C1 H1A 109.470 no . .
Si1 C1 H1B 109.469 no . .
Si1 C1 H1C 109.476 no . .
H1A C1 H1B 109.471 no . .
H1A C1 H1C 109.473 no . .
H1B C1 H1C 109.469 no . .
Si1 C2 H2A 109.473 no . .
Si1 C2 H2B 109.475 no . .
Si1 C2 H2C 109.469 no . .
H2A C2 H2B 109.476 no . .
H2A C2 H2C 109.469 no . .
H2B C2 H2C 109.466 no . .
Si1 C3 H3A 109.469 no . .
Si1 C3 H3B 109.474 no . .
Si1 C3 H3C 109.466 no . .
H3A C3 H3B 109.475 no . .
H3A C3 H3C 109.474 no . .
H3B C3 H3C 109.470 no . .
Si2 C4 H4A 109.477 no . .
Si2 C4 H4B 109.472 no . .
Si2 C4 H4C 109.474 no . .
H4A C4 H4B 109.465 no . .
H4A C4 H4C 109.469 no . .
H4B C4 H4C 109.470 no . .
Si2 C5 H5A 109.475 no . .
Si2 C5 H5B 109.473 no . .
Si2 C5 H5C 109.473 no . .
H5A C5 H5B 109.466 no . .
H5A C5 H5C 109.471 no . .
H5B C5 H5C 109.470 no . .
Si2 C6 H6A 109.476 no . .
Si2 C6 H6B 109.470 no . .
Si2 C6 H6C 109.472 no . .
H6A C6 H6B 109.469 no . .
H6A C6 H6C 109.470 no . .
H6B C6 H6C 109.470 no . .
N2 C7 H7 118.772 no . .
C8 C7 H7 118.778 no . .
C7 C8 H8 120.357 no . .
C9 C8 H8 120.354 no . .
C8 C9 H9 120.742 no . .
C10 C9 H9 120.733 no . .
C9 C10 H10 120.271 no . .
C11 C10 H10 120.266 no . .
N2 C11 H11 118.601 no . .
C10 C11 H11 118.598 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 2.7444(6) yes 2_556
Fe1 S1 2.2025(8) yes .
Fe1 S1 2.2087(10) yes 2_556
Fe1 N1 1.9313(15) yes .
Fe1 N2 2.1126(17) yes .
Si1 N1 1.7328(18) yes .
Si1 C1 1.870(3) yes .
Si1 C2 1.867(2) yes .
Si1 C3 1.8808(19) yes .
Si2 N1 1.734(2) yes .
Si2 C4 1.873(3) yes .
Si2 C5 1.8770(19) yes .
Si2 C6 1.870(2) yes .
N2 C7 1.340(4) yes .
N2 C11 1.3359(19) yes .
C7 C8 1.385(4) yes .
C8 C9 1.366(3) yes .
C9 C10 1.372(4) yes .
C10 C11 1.373(3) 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 .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 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 3.439(3) no .
Fe1 C4 3.592(3) no .
S1 C4 3.596(2) no .
N1 C11 3.363(3) no .
N2 C1 3.538(3) no .
N2 C9 2.773(3) no .
C3 C5 3.219(4) no .
C7 C10 2.698(3) no .
C8 C11 2.699(4) no .
C9 C11 3.551(4) no 2_666
C11 C9 3.551(4) no 2_666
Fe1 H1A 3.0279 no .
Fe1 H2A 3.5075 no .
Fe1 H4A 3.2968 no .
Fe1 H6C 3.5731 no .
Fe1 H7 3.0464 no .
Fe1 H11 3.0532 no .
S1 H1A 2.8489 no 2_556
S1 H2A 2.9693 no 2_556
S1 H4A 2.7951 no .
S1 H6C 3.1622 no .
S1 H7 3.1835 no 2_556
Si1 H5A 3.5397 no .
Si2 H11 3.5762 no .
N1 H1A 3.1351 no .
N1 H1B 3.1625 no .
N1 H2A 3.1280 no .
N1 H2C 3.1678 no .
N1 H3A 3.3357 no .
N1 H3C 3.1391 no .
N1 H4A 3.2201 no .
N1 H4C 3.0941 no .
N1 H5A 3.2989 no .
N1 H5B 3.1741 no .
N1 H6A 3.0961 no .
N1 H6C 3.2066 no .
N1 H11 2.8376 no .
N2 H1A 3.1493 no .
N2 H1B 3.2363 no .
N2 H8 3.2376 no .
N2 H10 3.2267 no .
C1 H2A 3.2225 no .
C1 H2B 3.1449 no .
C1 H3B 2.9941 no .
C1 H3C 3.2595 no .
C1 H11 3.5462 no .
C2 H1A 3.2165 no .
C2 H1C 3.1516 no .
C2 H3A 3.0527 no .
C2 H3B 3.2369 no .
C3 H1B 3.1361 no .
C3 H1C 3.0965 no .
C3 H2B 3.1193 no .
C3 H2C 3.1566 no .
C3 H5A 2.8930 no .
C3 H5B 2.9034 no .
C4 H5B 3.1992 no .
C4 H5C 3.0166 no .
C4 H6B 3.2439 no .
C4 H6C 3.1703 no .
C4 H11 3.3066 no .
C5 H3A 2.8666 no .
C5 H3C 2.9425 no .
C5 H4B 3.0015 no .
C5 H4C 3.2157 no .
C5 H6A 3.2284 no .
C5 H6B 3.0253 no .
C6 H4A 3.1625 no .
C6 H4B 3.2538 no .
C6 H5A 3.0716 no .
C6 H5C 3.1781 no .
C6 H7 2.9226 no 2_556
C7 H6C 3.1308 no 2_556
C7 H9 3.2391 no .
C7 H11 3.1458 no .
C8 H10 3.2165 no .
C9 H7 3.2244 no .
C9 H11 3.2215 no .
C10 H8 3.2178 no .
C11 H1B 3.0563 no .
C11 H4C 3.2575 no .
C11 H7 3.1462 no .
C11 H9 3.2347 no .
H1A H2A 3.1005 no .
H1A H2B 3.4130 no .
H1B H3B 3.1886 no .
H1B H3C 3.1159 no .
H1B H11 2.9309 no .
H1C H2A 3.4309 no .
H1C H2B 2.9508 no .
H1C H3B 2.7977 no .
H1C H3C 3.5053 no .
H2B H3A 3.2144 no .
H2B H3B 3.0554 no .
H2C H3A 2.9019 no .
H2C H3B 3.5249 no .
H2C H6A 2.9778 no .
H3A H5A 2.2792 no .
H3A H5B 2.7653 no .
H3C H5A 2.8638 no .
H3C H5B 2.3566 no .
H4A H6B 3.4351 no .
H4A H6C 2.9685 no .
H4A H11 3.5620 no .
H4B H5B 3.3136 no .
H4B H5C 2.7267 no .
H4B H6B 3.1417 no .
H4B H6C 3.4603 no .
H4C H5B 3.1420 no .
H4C H5C 3.3578 no .
H4C H11 2.5893 no .
H5A H6A 3.0165 no .
H5A H6B 3.1336 no .
H5C H6A 3.5656 no .
H5C H6B 2.9162 no .
H6A H7 2.7790 no 2_556
H6C H7 2.2414 no 2_556
H7 H8 2.3221 no .
H8 H9 2.3315 no .
H9 H10 2.3360 no .
H10 H11 2.3071 no .
S1 H9 3.2565 no 2_666
N2 H9 3.5684 no 2_666
C1 H1C 3.3618 no 2_567
C1 H3B 3.2105 no 2_567
C1 H5B 3.4623 no 2_667
C1 H8 3.5378 no 2_566
C2 H2C 3.2157 no 2_557
C2 H3A 3.2025 no 2_557
C2 H4B 3.1692 no 1_455
C2 H5A 3.1553 no 2_557
C2 H10 3.1887 no 1_445
C3 H1C 3.2779 no 2_567
C3 H2C 3.2759 no 2_557
C3 H4C 3.2168 no 2_667
C3 H5B 3.1874 no 2_667
C3 H11 3.2214 no 2_667
C4 H3B 3.5687 no 2_667
C4 H3C 3.5637 no 2_667
C4 H8 3.4386 no 2_666
C4 H9 3.3894 no 1_545
C4 H9 3.2526 no 2_666
C5 H1B 3.2632 no 2_667
C5 H3C 3.2709 no 2_667
C5 H5C 3.1868 no 2_657
C5 H6B 3.1166 no 2_657
C6 H1B 3.4019 no 1_545
C6 H5C 3.2730 no 2_657
C7 H10 3.5213 no 2_666
C8 H4C 3.3427 no 2_666
C8 H6C 3.3758 no 1_565
C9 H4A 3.5123 no 1_565
C9 H4A 3.4004 no 2_666
C9 H4C 3.4758 no 2_666
C9 H6B 3.3405 no 1_565
C9 H6C 3.1896 no 1_565
C10 H2A 3.3866 no 1_665
C10 H3A 3.5363 no 2_667
C10 H5A 3.5024 no 2_667
C10 H6B 3.0970 no 1_565
C10 H6C 3.5768 no 1_565
C11 H3C 3.5797 no 2_667
C11 H5B 3.5878 no 2_667
C11 H6B 3.5259 no 1_565
H1A H3B 3.3477 no 2_567
H1A H4B 3.3602 no 1_455
H1A H4C 3.5771 no 1_455
H1A H8 2.7748 no 2_566
H1B C5 3.2632 no 2_667
H1B C6 3.4019 no 1_565
H1B H3B 3.5796 no 2_567
H1B H5B 2.6739 no 2_667
H1B H5C 3.0075 no 2_667
H1B H6A 3.2387 no 1_565
H1B H6B 2.8219 no 1_565
H1C C1 3.3618 no 2_567
H1C C3 3.2779 no 2_567
H1C H1C 2.5254 no 2_567
H1C H2B 3.5319 no 2_567
H1C H3B 2.3581 no 2_567
H1C H4B 3.4390 no 1_455
H1C H4C 3.5503 no 1_455
H1C H8 3.5443 no 2_566
H2A C10 3.3866 no 1_445
H2A H3A 3.3520 no 2_557
H2A H4B 2.6949 no 1_455
H2A H5A 3.3200 no 2_557
H2A H9 3.4844 no 1_445
H2A H10 2.5232 no 1_445
H2B H1C 3.5319 no 2_567
H2B H2C 3.3710 no 2_557
H2B H3A 3.4447 no 2_557
H2B H4B 2.8008 no 1_455
H2B H5A 2.7358 no 2_557
H2B H5C 2.9230 no 1_455
H2B H6A 2.9331 no 2_557
H2B H6B 3.5820 no 2_557
H2B H10 3.4385 no 1_445
H2C C2 3.2157 no 2_557
H2C C3 3.2759 no 2_557
H2C H2B 3.3710 no 2_557
H2C H2C 2.4362 no 2_557
H2C H3A 2.4057 no 2_557
H2C H5A 2.9113 no 2_557
H2C H6A 3.4854 no 2_557
H2C H10 3.1541 no 1_445
H3A C2 3.2025 no 2_557
H3A C10 3.5363 no 2_667
H3A H2A 3.3520 no 2_557
H3A H2B 3.4447 no 2_557
H3A H2C 2.4057 no 2_557
H3A H6A 3.5258 no 2_557
H3A H10 2.8345 no 2_667
H3A H11 3.0369 no 2_667
H3B C1 3.2105 no 2_567
H3B C4 3.5687 no 2_667
H3B H1A 3.3477 no 2_567
H3B H1B 3.5796 no 2_567
H3B H1C 2.3581 no 2_567
H3B H4C 2.7674 no 2_667
H3B H5B 3.3521 no 2_667
H3B H6A 3.4324 no 2_557
H3B H8 3.3298 no 1_556
H3B H11 3.4434 no 2_667
H3C C4 3.5637 no 2_667
H3C C5 3.2709 no 2_667
H3C C11 3.5797 no 2_667
H3C H3C 3.0072 no 2_667
H3C H4C 2.8344 no 2_667
H3C H5B 2.4192 no 2_667
H3C H11 2.6984 no 2_667
H4A C9 3.5123 no 1_545
H4A C9 3.4004 no 2_666
H4A H4A 3.4082 no 2_656
H4A H8 3.4158 no 2_666
H4A H9 2.8215 no 1_545
H4A H9 2.6056 no 2_666
H4B C2 3.1692 no 1_655
H4B H1A 3.3602 no 1_655
H4B H1C 3.4390 no 1_655
H4B H2A 2.6949 no 1_655
H4B H2B 2.8008 no 1_655
H4B H9 3.1170 no 1_545
H4B H10 3.4671 no 1_545
H4C C3 3.2168 no 2_667
H4C C8 3.3427 no 2_666
H4C C9 3.4758 no 2_666
H4C H1A 3.5771 no 1_655
H4C H1C 3.5503 no 1_655
H4C H3B 2.7674 no 2_667
H4C H3C 2.8344 no 2_667
H4C H8 2.7723 no 2_666
H4C H9 3.0389 no 2_666
H5A C2 3.1553 no 2_557
H5A C10 3.5024 no 2_667
H5A H2A 3.3200 no 2_557
H5A H2B 2.7358 no 2_557
H5A H2C 2.9113 no 2_557
H5A H5C 2.9629 no 2_657
H5A H6B 3.0446 no 2_657
H5A H10 2.8834 no 2_667
H5A H11 3.4390 no 2_667
H5B C1 3.4623 no 2_667
H5B C3 3.1874 no 2_667
H5B C11 3.5878 no 2_667
H5B H1B 2.6739 no 2_667
H5B H3B 3.3521 no 2_667
H5B H3C 2.4192 no 2_667
H5B H6B 3.3370 no 2_657
H5B H10 3.5674 no 2_667
H5B H11 3.0029 no 2_667
H5C C5 3.1868 no 2_657
H5C C6 3.2730 no 2_657
H5C H1B 3.0075 no 2_667
H5C H2B 2.9230 no 1_655
H5C H5A 2.9629 no 2_657
H5C H5C 2.6543 no 2_657
H5C H6A 3.3588 no 2_657
H5C H6B 2.5080 no 2_657
H6A H1B 3.2387 no 1_545
H6A H2B 2.9331 no 2_557
H6A H2C 3.4854 no 2_557
H6A H3A 3.5258 no 2_557
H6A H3B 3.4324 no 2_557
H6A H5C 3.3588 no 2_657
H6B C5 3.1166 no 2_657
H6B C9 3.3405 no 1_545
H6B C10 3.0970 no 1_545
H6B C11 3.5259 no 1_545
H6B H1B 2.8219 no 1_545
H6B H2B 3.5820 no 2_557
H6B H5A 3.0446 no 2_657
H6B H5B 3.3370 no 2_657
H6B H5C 2.5080 no 2_657
H6B H9 3.5654 no 1_545
H6B H10 3.1708 no 1_545
H6C C8 3.3758 no 1_545
H6C C9 3.1896 no 1_545
H6C C10 3.5768 no 1_545
H6C H9 3.3185 no 1_545
H8 C1 3.5378 no 2_566
H8 C4 3.4386 no 2_666
H8 H1A 2.7748 no 2_566
H8 H1C 3.5443 no 2_566
H8 H3B 3.3298 no 1_554
H8 H4A 3.4158 no 2_666
H8 H4C 2.7723 no 2_666
H9 S1 3.2565 no 2_666
H9 N2 3.5684 no 2_666
H9 C4 3.3894 no 1_565
H9 C4 3.2526 no 2_666
H9 H2A 3.4844 no 1_665
H9 H4A 2.8215 no 1_565
H9 H4A 2.6056 no 2_666
H9 H4B 3.1170 no 1_565
H9 H4C 3.0389 no 2_666
H9 H6B 3.5654 no 1_565
H9 H6C 3.3185 no 1_565
H10 C2 3.1887 no 1_665
H10 C7 3.5213 no 2_666
H10 H2A 2.5232 no 1_665
H10 H2B 3.4385 no 1_665
H10 H2C 3.1541 no 1_665
H10 H3A 2.8345 no 2_667
H10 H4B 3.4671 no 1_565
H10 H5A 2.8834 no 2_667
H10 H5B 3.5674 no 2_667
H10 H6B 3.1708 no 1_565
H11 C3 3.2214 no 2_667
H11 H3A 3.0369 no 2_667
H11 H3B 3.4434 no 2_667
H11 H3C 2.6984 no 2_667
H11 H5A 3.4390 no 2_667
H11 H5B 3.0029 no 2_667
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(34904) no . 2_556 2_556
S1 Fe1 Fe1 S1 0.000(19) no . 2_556 .
S1 Fe1 Fe1 N1 -89.25(4) no . 2_556 2_556
S1 Fe1 Fe1 N2 89.58(3) no . 2_556 2_556
Fe1 Fe1 S1 Fe1 0.0 no 2_556 2_556 2_556
S1 Fe1 Fe1 S1 0.000(19) no 2_556 2_556 2_556
S1 Fe1 Fe1 S1 -180(22192) no 2_556 2_556 .
S1 Fe1 Fe1 N1 90.75(4) no 2_556 2_556 2_556
S1 Fe1 Fe1 N2 -90.42(3) no 2_556 2_556 2_556
Fe1 Fe1 N1 Si1 -91.46(11) no 2_556 . .
Fe1 Fe1 N1 Si2 74.01(12) no 2_556 . .
N1 Fe1 Fe1 S1 89.25(10) no . 2_556 2_556
N1 Fe1 Fe1 S1 -90.75(10) no . 2_556 .
N1 Fe1 Fe1 N1 180(66964) no . 2_556 2_556
N1 Fe1 Fe1 N2 -1.17(10) no . 2_556 2_556
Fe1 Fe1 N2 C7 17.52(15) no 2_556 . .
Fe1 Fe1 N2 C11 -163.34(10) no 2_556 . .
N2 Fe1 Fe1 S1 -89.58(7) no . 2_556 2_556
N2 Fe1 Fe1 S1 90.42(6) no . 2_556 .
N2 Fe1 Fe1 N1 1.17(7) no . 2_556 2_556
N2 Fe1 Fe1 N2 180(81697) 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 -155.67(6) no . . .
S1 Fe1 N1 Si2 9.80(10) no . . .
N1 Fe1 S1 Fe1 134.30(5) no . . 2_556
S1 Fe1 N2 C7 72.07(14) no . . .
S1 Fe1 N2 C11 -108.79(12) no . . .
N2 Fe1 S1 Fe1 -110.21(5) no . . 2_556
S1 Fe1 N1 Si1 -28.36(10) no 2_556 . .
S1 Fe1 N1 Si2 137.12(7) no 2_556 . .
N1 Fe1 S1 Fe1 -134.70(6) no . 2_556 2_556
S1 Fe1 N2 C7 -36.60(14) no 2_556 . .
S1 Fe1 N2 C11 142.54(12) no 2_556 . .
N2 Fe1 S1 Fe1 110.62(5) no . 2_556 2_556
N1 Fe1 N2 C7 -161.73(13) no . . .
N1 Fe1 N2 C11 17.41(15) no . . .
N2 Fe1 N1 Si1 87.46(9) no . . .
N2 Fe1 N1 Si2 -107.07(9) no . . .
C1 Si1 N1 Fe1 -43.56(10) no . . .
C1 Si1 N1 Si2 152.78(9) no . . .
C2 Si1 N1 Fe1 77.22(12) no . . .
C2 Si1 N1 Si2 -86.45(12) no . . .
C3 Si1 N1 Fe1 -162.46(9) no . . .
C3 Si1 N1 Si2 33.87(13) no . . .
C4 Si2 N1 Fe1 49.63(10) no . . .
C4 Si2 N1 Si1 -147.14(9) no . . .
C5 Si2 N1 Fe1 168.11(9) no . . .
C5 Si2 N1 Si1 -28.66(13) no . . .
C6 Si2 N1 Fe1 -72.28(11) no . . .
C6 Si2 N1 Si1 90.95(11) no . . .
Fe1 N2 C7 C8 179.42(15) no . . .
Fe1 N2 C11 C10 179.68(14) no . . .
C7 N2 C11 C10 -1.2(4) no . . .
C11 N2 C7 C8 0.2(4) no . . .
N2 C7 C8 C9 0.6(5) no . . .
C7 C8 C9 C10 -0.6(5) no . . .
C8 C9 C10 C11 -0.3(4) no . . .
C9 C10 C11 N2 1.2(4) no . . .
