#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303204.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_4303204
loop_
_publ_author_name
'Tsai-Te Lu'
'Hsiao-Wen Huang'
'Wen-Feng Liaw'
_publ_section_title
;
Anionic Mixed Thiolate-Sulfide-Bridged Roussin's Red Esters
[(NO)2Fe(μ-SR)(μ-S)Fe(NO)2]- (R = Et, Me, Ph): A Key Intermediate for
Transformation of Dinitrosyl Iron Complexes (DNICs) to [2Fe-2S] Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9027
_journal_page_last               9035
_journal_paper_doi               10.1021/ic9012679
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C38 H35 Fe2 N5 O4 P2 S2'
_chemical_formula_sum            'C38 H35 Fe2 N5 O4 P2 S2'
_chemical_formula_weight         863.47
_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                103.4860(10)
_cell_angle_beta                 103.0430(10)
_cell_angle_gamma                92.5760(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3297(2)
_cell_length_b                   13.5754(3)
_cell_length_c                   16.2608(4)
_cell_measurement_reflns_used    37954
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     1940.67(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28887
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.7126
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.735
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0628
_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)+(0.1081P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                5212
_reflns_number_total             7069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9012679_si_002.cif
_cod_data_source_block           8252
_cod_database_code               4303204
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 0.54026(7) 0.30938(5) 0.19415(4) 0.0392(2) Uani 1 1 d . . .
Fe2 Fe 0.58532(7) 0.26744(5) 0.34959(4) 0.0391(2) Uani 1 1 d . . .
S1 S 0.36484(12) 0.27332(9) 0.26028(7) 0.0387(3) Uani 1 1 d . . .
S2 S 0.75531(13) 0.28424(11) 0.27543(9) 0.0483(4) Uani 1 1 d . . .
P1 P 0.17597(11) 0.78469(9) 0.30257(7) 0.0289(3) Uani 1 1 d . . .
P2 P 0.21387(11) 0.74132(9) 0.12027(7) 0.0303(3) Uani 1 1 d . . .
O1 O 0.5074(4) 0.5133(3) 0.1860(3) 0.0600(10) Uani 1 1 d . . .
O2 O 0.4766(5) 0.1795(4) 0.0251(3) 0.0942(17) Uani 1 1 d . . .
O3 O 0.6013(5) 0.0819(3) 0.4002(3) 0.0695(12) Uani 1 1 d . . .
O4 O 0.6229(5) 0.4282(4) 0.5013(3) 0.0758(13) Uani 1 1 d . . .
N1 N 0.5321(4) 0.4328(3) 0.1972(3) 0.0446(10) Uani 1 1 d . . .
N2 N 0.5069(5) 0.2261(4) 0.0985(3) 0.0572(12) Uani 1 1 d . . .
N3 N 0.5915(4) 0.1534(4) 0.3714(3) 0.0483(10) Uani 1 1 d . . .
N4 N 0.6096(4) 0.3696(4) 0.4340(3) 0.0490(11) Uani 1 1 d . . .
N5 N 0.1423(4) 0.7455(3) 0.2005(2) 0.0352(8) Uani 1 1 d . . .
C1 C 0.2910(6) 0.3927(4) 0.3030(3) 0.0492(12) Uani 1 1 d . . .
H1A H 0.3721 0.4439 0.3361 0.059 Uiso 1 1 calc R . .
H1B H 0.2363 0.4172 0.2548 0.059 Uiso 1 1 calc R . .
C2 C 0.1901(7) 0.3769(5) 0.3608(4) 0.0690(17) Uani 1 1 d . . .
H2A H 0.1523 0.4400 0.3822 0.103 Uiso 1 1 calc R . .
H2B H 0.2447 0.3540 0.4092 0.103 Uiso 1 1 calc R . .
H2C H 0.1093 0.3267 0.3279 0.103 Uiso 1 1 calc R . .
C3 C 0.1197(4) 0.9107(3) 0.3340(3) 0.0314(9) Uani 1 1 d . . .
C4 C 0.1811(5) 0.9898(4) 0.3071(3) 0.0436(12) Uani 1 1 d . . .
H4 H 0.2569 0.9788 0.2784 0.052 Uiso 1 1 calc R . .
C5 C 0.1298(6) 1.0835(4) 0.3227(3) 0.0513(13) Uani 1 1 d . . .
H5 H 0.1712 1.1358 0.3046 0.062 Uiso 1 1 calc R . .
C6 C 0.0189(6) 1.1014(4) 0.3646(3) 0.0481(12) Uani 1 1 d . . .
H6 H -0.0161 1.1651 0.3741 0.058 Uiso 1 1 calc R . .
C7 C -0.0408(5) 1.0252(4) 0.3927(3) 0.0466(12) Uani 1 1 d . . .
H7 H -0.1156 1.0375 0.4220 0.056 Uiso 1 1 calc R . .
C8 C 0.0094(5) 0.9301(4) 0.3779(3) 0.0384(11) Uani 1 1 d . . .
H8 H -0.0313 0.8788 0.3975 0.046 Uiso 1 1 calc R . .
C9 C 0.0705(4) 0.7008(3) 0.3428(3) 0.0323(10) Uani 1 1 d . . .
C10 C 0.1017(5) 0.7063(4) 0.4320(3) 0.0367(10) Uani 1 1 d . . .
H10 H 0.1754 0.7543 0.4706 0.044 Uiso 1 1 calc R . .
C11 C 0.0232(5) 0.6406(4) 0.4630(3) 0.0402(11) Uani 1 1 d . . .
H11 H 0.0427 0.6452 0.5225 0.048 Uiso 1 1 calc R . .
C12 C -0.0839(5) 0.5684(4) 0.4060(4) 0.0457(13) Uani 1 1 d . . .
H12 H -0.1355 0.5236 0.4271 0.055 Uiso 1 1 calc R . .
C13 C -0.1155(5) 0.5618(4) 0.3177(4) 0.0465(12) Uani 1 1 d . . .
H13 H -0.1879 0.5126 0.2795 0.056 Uiso 1 1 calc R . .
C14 C -0.0397(5) 0.6284(4) 0.2860(3) 0.0378(10) Uani 1 1 d . . .
H14 H -0.0624 0.6248 0.2266 0.045 Uiso 1 1 calc R . .
C15 C 0.3663(4) 0.7833(3) 0.3573(3) 0.0311(9) Uani 1 1 d . . .
C16 C 0.4600(5) 0.8694(4) 0.4056(3) 0.0406(11) Uani 1 1 d . . .
H16 H 0.4251 0.9332 0.4129 0.049 Uiso 1 1 calc R . .
C17 C 0.6055(5) 0.8601(4) 0.4428(3) 0.0497(13) Uani 1 1 d . . .
H17 H 0.6686 0.9179 0.4749 0.060 Uiso 1 1 calc R . .
C18 C 0.6576(5) 0.7666(4) 0.4330(3) 0.0470(13) Uani 1 1 d . . .
H18 H 0.7559 0.7613 0.4584 0.056 Uiso 1 1 calc R . .
C19 C 0.5661(5) 0.6807(4) 0.3858(4) 0.0500(13) Uani 1 1 d . . .
H19 H 0.6020 0.6172 0.3797 0.060 Uiso 1 1 calc R . .
C20 C 0.4203(5) 0.6883(4) 0.3474(3) 0.0451(12) Uani 1 1 d . . .
H20 H 0.3583 0.6301 0.3150 0.054 Uiso 1 1 calc R . .
C21 C 0.3945(4) 0.8108(3) 0.1460(3) 0.0315(10) Uani 1 1 d . . .
C22 C 0.5217(5) 0.7666(4) 0.1762(3) 0.0410(11) Uani 1 1 d . . .
H22 H 0.5147 0.6990 0.1792 0.049 Uiso 1 1 calc R . .
C23 C 0.6574(5) 0.8233(5) 0.2015(3) 0.0515(13) Uani 1 1 d . . .
H23 H 0.7422 0.7936 0.2212 0.062 Uiso 1 1 calc R . .
C24 C 0.6685(6) 0.9235(5) 0.1980(3) 0.0544(14) Uani 1 1 d . . .
H24 H 0.7607 0.9612 0.2156 0.065 Uiso 1 1 calc R . .
C25 C 0.5439(6) 0.9684(4) 0.1684(3) 0.0500(13) Uani 1 1 d . . .
H25 H 0.5518 1.0363 0.1662 0.060 Uiso 1 1 calc R . .
C26 C 0.4071(5) 0.9117(4) 0.1419(3) 0.0420(11) Uani 1 1 d . . .
H26 H 0.3230 0.9414 0.1212 0.050 Uiso 1 1 calc R . .
C27 C 0.2283(4) 0.6095(3) 0.0700(3) 0.0323(10) Uani 1 1 d . . .
C28 C 0.1610(5) 0.5334(4) 0.0968(3) 0.0376(10) Uani 1 1 d . . .
H28 H 0.1112 0.5510 0.1407 0.045 Uiso 1 1 calc R . .
C29 C 0.1670(5) 0.4326(4) 0.0592(3) 0.0461(12) Uani 1 1 d . . .
H29 H 0.1227 0.3824 0.0784 0.055 Uiso 1 1 calc R . .
C30 C 0.2389(5) 0.4052(4) -0.0076(3) 0.0489(12) Uani 1 1 d . . .
H30 H 0.2421 0.3370 -0.0339 0.059 Uiso 1 1 calc R . .
C31 C 0.3052(6) 0.4805(4) -0.0339(3) 0.0512(13) Uani 1 1 d . . .
H31 H 0.3542 0.4628 -0.0783 0.061 Uiso 1 1 calc R . .
C32 C 0.3007(5) 0.5823(4) 0.0043(3) 0.0466(12) Uani 1 1 d . . .
H32 H 0.3466 0.6324 -0.0143 0.056 Uiso 1 1 calc R . .
C33 C 0.0952(4) 0.7952(3) 0.0420(3) 0.0334(10) Uani 1 1 d . . .
C34 C 0.1250(5) 0.7929(4) -0.0384(3) 0.0447(12) Uani 1 1 d . . .
H34 H 0.2075 0.7638 -0.0524 0.054 Uiso 1 1 calc R . .
C35 C 0.0315(6) 0.8342(4) -0.0973(3) 0.0538(14) Uani 1 1 d . . .
H35 H 0.0509 0.8322 -0.1513 0.065 Uiso 1 1 calc R . .
C36 C -0.0894(6) 0.8780(4) -0.0769(4) 0.0549(14) Uani 1 1 d . . .
H36 H -0.1522 0.9050 -0.1173 0.066 Uiso 1 1 calc R . .
C37 C -0.1184(5) 0.8823(4) 0.0025(4) 0.0526(13) Uani 1 1 d . . .
H37 H -0.2000 0.9130 0.0163 0.063 Uiso 1 1 calc R . .
C38 C -0.0268(5) 0.8413(4) 0.0625(3) 0.0393(11) Uani 1 1 d . . .
H38 H -0.0467 0.8445 0.1165 0.047 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
N2 Fe1 N1 118.9(2) . . ?
N2 Fe1 S2 108.65(17) . . ?
N1 Fe1 S2 110.83(14) . . ?
N2 Fe1 S1 107.14(15) . . ?
N1 Fe1 S1 103.86(14) . . ?
S2 Fe1 S1 106.71(5) . . ?
N2 Fe1 Fe2 126.56(18) . . ?
N1 Fe1 Fe2 114.36(14) . . ?
S2 Fe1 Fe2 53.37(4) . . ?
S1 Fe1 Fe2 53.75(3) . . ?
N3 Fe2 N4 117.5(2) . . ?
N3 Fe2 S2 107.92(14) . . ?
N4 Fe2 S2 108.64(16) . . ?
N3 Fe2 S1 109.42(15) . . ?
N4 Fe2 S1 106.43(14) . . ?
S2 Fe2 S1 106.40(5) . . ?
N3 Fe2 Fe1 127.83(15) . . ?
N4 Fe2 Fe1 114.66(15) . . ?
S2 Fe2 Fe1 53.24(4) . . ?
S1 Fe2 Fe1 53.56(3) . . ?
C1 S1 Fe1 108.08(18) . . ?
C1 S1 Fe2 108.67(18) . . ?
Fe1 S1 Fe2 72.69(4) . . ?
Fe1 S2 Fe2 73.39(4) . . ?
N5 P1 C9 108.4(2) . . ?
N5 P1 C15 113.99(19) . . ?
C9 P1 C15 105.76(19) . . ?
N5 P1 C3 110.96(19) . . ?
C9 P1 C3 107.6(2) . . ?
C15 P1 C3 109.8(2) . . ?
N5 P2 C33 108.9(2) . . ?
N5 P2 C21 115.41(19) . . ?
C33 P2 C21 106.4(2) . . ?
N5 P2 C27 108.7(2) . . ?
C33 P2 C27 109.1(2) . . ?
C21 P2 C27 108.2(2) . . ?
O1 N1 Fe1 168.2(4) . . ?
O2 N2 Fe1 169.5(5) . . ?
O3 N3 Fe2 169.4(4) . . ?
O4 N4 Fe2 167.8(4) . . ?
P1 N5 P2 142.3(2) . . ?
C2 C1 S1 110.8(4) . . ?
C2 C1 H1A 109.5 . . ?
S1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 118.6(4) . . ?
C8 C3 P1 122.2(3) . . ?
C4 C3 P1 119.0(3) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 120.3(4) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C14 C9 C10 119.3(4) . . ?
C14 C9 P1 120.8(3) . . ?
C10 C9 P1 119.8(3) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C16 C15 C20 119.3(4) . . ?
C16 C15 P1 124.4(3) . . ?
C20 C15 P1 116.2(3) . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C26 C21 C22 119.2(4) . . ?
C26 C21 P2 119.9(3) . . ?
C22 C21 P2 120.7(4) . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C21 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C27 C28 118.9(4) . . ?
C32 C27 P2 122.0(4) . . ?
C28 C27 P2 119.1(3) . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 118.8(5) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 121.3(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 119.9(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C38 119.2(4) . . ?
C34 C33 P2 120.9(3) . . ?
C38 C33 P2 119.8(3) . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
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 N2 1.650(5) . ?
Fe1 N1 1.670(5) . ?
Fe1 S2 2.2280(13) . ?
Fe1 S1 2.2455(13) . ?
Fe1 Fe2 2.6650(9) . ?
Fe2 N3 1.667(5) . ?
Fe2 N4 1.674(5) . ?
Fe2 S2 2.2317(14) . ?
Fe2 S1 2.2510(13) . ?
S1 C1 1.837(5) . ?
P1 N5 1.574(4) . ?
P1 C9 1.798(4) . ?
P1 C15 1.800(4) . ?
P1 C3 1.804(4) . ?
P2 N5 1.585(4) . ?
P2 C33 1.803(4) . ?
P2 C21 1.805(4) . ?
P2 C27 1.810(5) . ?
O1 N1 1.173(5) . ?
O2 N2 1.177(5) . ?
O3 N3 1.171(5) . ?
O4 N4 1.170(5) . ?
C1 C2 1.515(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C8 1.381(6) . ?
C3 C4 1.397(6) . ?
C4 C5 1.367(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.368(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.391(6) . ?
C9 C10 1.397(6) . ?
C10 C11 1.380(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.384(6) . ?
C15 C20 1.394(6) . ?
C16 C17 1.380(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.388(7) . ?
C21 C22 1.396(6) . ?
C22 C23 1.377(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.379(6) . ?
C27 C28 1.387(6) . ?
C28 C29 1.372(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.391(6) . ?
C33 C38 1.391(6) . ?
C34 C35 1.382(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.369(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127093
