#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:14:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179473 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/70/4337033.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_4337033
loop_
_publ_author_name
'Chung-Yen Lu'
'Wen-Feng Liaw'
_publ_section_title
;
 Formation Pathway of Roussin's Red Ester (RRE) via the Reaction of a
 {Fe(NO)2}10 Dinitrosyliron Complex (DNIC) and Thiol: Facile Synthetic
 Route for Synthesizing Cysteine-Containing DNIC
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13918
_journal_page_last               13926
_journal_paper_doi               10.1021/ic402364p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C52 H96 Fe2 N6 O22 S4'
_chemical_formula_sum            'C52 H96 Fe2 N6 O22 S4'
_chemical_formula_weight         1397.29
_chemical_name_systematic
;
 ?
;
_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                107.632(7)
_cell_angle_beta                 95.624(9)
_cell_angle_gamma                97.094(10)
_cell_formula_units_Z            1
_cell_length_a                   8.203(3)
_cell_length_b                   13.821(5)
_cell_length_c                   15.719(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1668.0(10)
_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_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.1699
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12922
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       prism
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1751
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0803P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                2774
_reflns_number_total             5769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402364p_si_002_4.cif
_cod_data_source_block           complex_5
_cod_original_cell_volume        1668.0(9)
_cod_database_code               4337033
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
C1 C 0.2829(8) 0.3701(5) 0.9899(4) 0.0375(18) Uani 1 1 d .
H1A H 0.1840 0.3449 1.0132 0.045 Uiso 1 1 calc R
H1B H 0.2582 0.4289 0.9700 0.045 Uiso 1 1 calc R
C2 C 0.3166(9) 0.2862(6) 0.9110(4) 0.0419(19) Uani 1 1 d .
H2A H 0.4093 0.3135 0.8845 0.050 Uiso 1 1 calc R
H2B H 0.3517 0.2304 0.9322 0.050 Uiso 1 1 calc R
C3 C 0.1984(8) 0.3688(5) 1.3055(4) 0.0310(17) Uani 1 1 d .
C4 C 0.3190(8) 0.4550(5) 1.3382(5) 0.0342(18) Uani 1 1 d .
H4 H 0.3888 0.4726 1.2985 0.041 Uiso 1 1 calc R
C5 C 0.3405(9) 0.5158(5) 1.4263(5) 0.0407(19) Uani 1 1 d .
H5 H 0.4257 0.5742 1.4470 0.049 Uiso 1 1 calc R
C6 C 0.2419(10) 0.4939(6) 1.4843(5) 0.045(2) Uani 1 1 d .
H6 H 0.2587 0.5356 1.5458 0.053 Uiso 1 1 calc R
C7 C 0.1175(10) 0.4108(6) 1.4532(5) 0.049(2) Uani 1 1 d .
H7 H 0.0458 0.3964 1.4933 0.059 Uiso 1 1 calc R
C8 C 0.0945(8) 0.3485(5) 1.3660(5) 0.0385(19) Uani 1 1 d .
H8 H 0.0077 0.2910 1.3459 0.046 Uiso 1 1 calc R
C9 C -0.2032(10) 0.2796(6) 0.9430(6) 0.061(3) Uani 1 1 d .
H9A H -0.1234 0.3185 0.9977 0.073 Uiso 1 1 calc R
H9B H -0.3105 0.2606 0.9623 0.073 Uiso 1 1 calc R
C10 C -0.2258(11) 0.3454(7) 0.8864(6) 0.066(3) Uani 1 1 d .
H10A H -0.3023 0.3058 0.8305 0.079 Uiso 1 1 calc R
H10B H -0.2767 0.4046 0.9191 0.079 Uiso 1 1 calc R
C11 C -0.0860(11) 0.4384(6) 0.8053(6) 0.058(2) Uani 1 1 d .
H11A H -0.1308 0.5016 0.8347 0.069 Uiso 1 1 calc R
H11B H -0.1647 0.3977 0.7507 0.069 Uiso 1 1 calc R
C12 C 0.0763(10) 0.4668(6) 0.7789(6) 0.057(2) Uani 1 1 d .
H12A H 0.0641 0.5106 0.7399 0.069 Uiso 1 1 calc R
H12B H 0.1558 0.5068 0.8334 0.069 Uiso 1 1 calc R
C13 C 0.2877(10) 0.3940(7) 0.7026(5) 0.059(3) Uani 1 1 d .
H13A H 0.3746 0.4271 0.7554 0.071 Uiso 1 1 calc R
H13B H 0.2815 0.4417 0.6669 0.071 Uiso 1 1 calc R
C14 C 0.3352(12) 0.2983(6) 0.6470(5) 0.057(2) Uani 1 1 d .
H14A H 0.2468 0.2639 0.5951 0.068 Uiso 1 1 calc R
H14B H 0.4385 0.3149 0.6230 0.068 Uiso 1 1 calc R
C15 C 0.3945(10) 0.1370(6) 0.6447(6) 0.058(2) Uani 1 1 d .
H15A H 0.4933 0.1476 0.6151 0.070 Uiso 1 1 calc R
H15B H 0.2993 0.1007 0.5972 0.070 Uiso 1 1 calc R
C16 C 0.4260(10) 0.0744(7) 0.7051(6) 0.060(2) Uani 1 1 d .
H16A H 0.4597 0.0094 0.6698 0.073 Uiso 1 1 calc R
H16B H 0.5192 0.1125 0.7532 0.073 Uiso 1 1 calc R
C17 C 0.3163(10) 0.0017(6) 0.8062(5) 0.048(2) Uani 1 1 d .
H17A H 0.3926 0.0484 0.8595 0.057 Uiso 1 1 calc R
H17B H 0.3695 -0.0589 0.7795 0.057 Uiso 1 1 calc R
C18 C 0.1550(10) -0.0328(6) 0.8353(5) 0.054(2) Uani 1 1 d .
H18A H 0.0772 -0.0780 0.7819 0.065 Uiso 1 1 calc R
H18B H 0.1758 -0.0725 0.8770 0.065 Uiso 1 1 calc R
C19 C -0.0790(10) 0.0260(7) 0.8896(6) 0.056(2) Uani 1 1 d .
H19A H -0.0866 -0.0268 0.9204 0.067 Uiso 1 1 calc R
H19B H -0.1498 -0.0028 0.8302 0.067 Uiso 1 1 calc R
C20 C -0.1388(12) 0.1206(6) 0.9453(5) 0.063(3) Uani 1 1 d .
H20A H -0.2505 0.1012 0.9598 0.075 Uiso 1 1 calc R
H20B H -0.0625 0.1525 1.0027 0.075 Uiso 1 1 calc R
C21 C 0.1050(9) -0.0070(6) 1.3781(5) 0.045(2) Uani 1 1 d .
H21A H 0.0243 -0.0055 1.3276 0.054 Uiso 1 1 calc R
H21B H 0.0674 0.0300 1.4353 0.054 Uiso 1 1 calc R
C22 C 0.2659(9) 0.1467(5) 1.3846(5) 0.0386(19) Uani 1 1 d .
H22A H 0.2278 0.1806 1.4426 0.046 Uiso 1 1 calc R
H22B H 0.1897 0.1550 1.3354 0.046 Uiso 1 1 calc R
C23 C 0.4391(8) 0.1966(5) 1.3841(4) 0.0326(18) Uani 1 1 d .
H23A H 0.4799 0.1609 1.3276 0.039 Uiso 1 1 calc R
H23B H 0.4399 0.2695 1.3878 0.039 Uiso 1 1 calc R
C24 C 0.7122(9) 0.2152(5) 1.4542(5) 0.0385(19) Uani 1 1 d .
H24A H 0.7343 0.2830 1.4449 0.046 Uiso 1 1 calc R
H24B H 0.7440 0.1630 1.4026 0.046 Uiso 1 1 calc R
C25 C 0.8104(9) 0.2179(5) 1.5394(5) 0.044(2) Uani 1 1 d .
H25A H 0.9273 0.2482 1.5418 0.053 Uiso 1 1 calc R
H25B H 0.7657 0.2615 1.5914 0.053 Uiso 1 1 calc R
C26 C 0.8890(10) 0.1148(6) 1.6263(5) 0.053(2) Uani 1 1 d .
H26A H 0.8317 0.1483 1.6772 0.063 Uiso 1 1 calc R
H26B H 1.0032 0.1531 1.6364 0.063 Uiso 1 1 calc R
N1 N 0.5809(8) 0.3171(4) 1.2279(4) 0.0421(16) Uani 1 1 d .
N2 N 0.4115(8) 0.1710(5) 1.0743(4) 0.0442(17) Uani 1 1 d .
N3 N 0.1698(6) 0.2431(4) 0.8403(3) 0.0288(14) Uani 1 1 d .
H3A H 0.1961 0.1924 0.7939 0.043 Uiso 1 1 calc R
H3B H 0.1384 0.2938 0.8197 0.043 Uiso 1 1 calc R
H3C H 0.0848 0.2167 0.8640 0.043 Uiso 1 1 calc R
O1 O 0.6988(7) 0.3209(5) 1.2778(4) 0.0668(18) Uani 1 1 d .
O2 O 0.4303(8) 0.0866(4) 1.0388(4) 0.0720(19) Uani 1 1 d .
O3 O -0.1457(7) 0.1919(4) 0.8979(3) 0.0573(15) Uani 1 1 d .
O4 O -0.0730(7) 0.3819(4) 0.8636(4) 0.0597(16) Uani 1 1 d .
O5 O 0.1380(7) 0.3777(4) 0.7321(3) 0.0551(15) Uani 1 1 d .
O6 O 0.3601(7) 0.2312(4) 0.6959(4) 0.0600(16) Uani 1 1 d .
O7 O 0.2886(7) 0.0515(4) 0.7442(4) 0.0547(15) Uani 1 1 d .
O8 O 0.0855(7) 0.0517(4) 0.8777(3) 0.0583(16) Uani 1 1 d .
O9 O 0.2628(6) 0.0421(4) 1.3731(3) 0.0399(13) Uani 1 1 d .
O10 O 0.5428(6) 0.1906(3) 1.4595(3) 0.0394(13) Uani 1 1 d .
O11 O 0.8028(6) 0.1167(4) 1.5443(3) 0.0436(13) Uani 1 1 d .
S1 S 0.4582(2) 0.41315(14) 1.07924(12) 0.0357(5) Uani 1 1 d .
S2 S 0.1719(2) 0.28237(15) 1.19513(13) 0.0432(5) Uani 1 1 d .
Fe1 Fe 0.42389(13) 0.28841(8) 1.14628(7) 0.0348(3) Uani 1 1 d .
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'
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'
S S 0.1246 0.1234 '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'
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
C2 C1 S1 111.5(5) . .
C2 C1 H1A 109.3 . .
S1 C1 H1A 109.3 . .
C2 C1 H1B 109.3 . .
S1 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
N3 C2 C1 112.6(6) . .
N3 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
N3 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
C4 C3 C8 117.0(7) . .
C4 C3 S2 124.2(5) . .
C8 C3 S2 118.8(6) . .
C5 C4 C3 121.5(6) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C6 C5 C4 120.8(7) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 119.1(7) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C8 C7 C6 121.3(7) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C3 120.3(7) . .
C7 C8 H8 119.8 . .
C3 C8 H8 119.8 . .
O3 C9 C10 111.6(8) . .
O3 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
O3 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
O4 C10 C9 111.3(7) . .
O4 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
O4 C10 H10B 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
O4 C11 C12 111.5(7) . .
O4 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
O4 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
O5 C12 C11 110.3(7) . .
O5 C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
O5 C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
O5 C13 C14 112.5(7) . .
O5 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
O5 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
O6 C14 C13 111.9(7) . .
O6 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
O6 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
O6 C15 C16 108.8(7) . .
O6 C15 H15A 109.9 . .
C16 C15 H15A 109.9 . .
O6 C15 H15B 109.9 . .
C16 C15 H15B 109.9 . .
H15A C15 H15B 108.3 . .
O7 C16 C15 112.7(7) . .
O7 C16 H16A 109.1 . .
C15 C16 H16A 109.1 . .
O7 C16 H16B 109.1 . .
C15 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
O7 C17 C18 110.6(7) . .
O7 C17 H17A 109.5 . .
C18 C17 H17A 109.5 . .
O7 C17 H17B 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
O8 C18 C17 109.8(6) . .
O8 C18 H18A 109.7 . .
C17 C18 H18A 109.7 . .
O8 C18 H18B 109.7 . .
C17 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
O8 C19 C20 109.5(7) . .
O8 C19 H19A 109.8 . .
C20 C19 H19A 109.8 . .
O8 C19 H19B 109.8 . .
C20 C19 H19B 109.8 . .
H19A C19 H19B 108.2 . .
O3 C20 C19 110.3(7) . .
O3 C20 H20A 109.6 . .
C19 C20 H20A 109.6 . .
O3 C20 H20B 109.6 . .
C19 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
O9 C21 C26 110.3(6) . 2_658
O9 C21 H21A 109.6 . .
C26 C21 H21A 109.6 2_658 .
O9 C21 H21B 109.6 . .
C26 C21 H21B 109.6 2_658 .
H21A C21 H21B 108.1 . .
O9 C22 C23 109.9(6) . .
O9 C22 H22A 109.7 . .
C23 C22 H22A 109.7 . .
O9 C22 H22B 109.7 . .
C23 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
O10 C23 C22 108.4(5) . .
O10 C23 H23A 110.0 . .
C22 C23 H23A 110.0 . .
O10 C23 H23B 110.0 . .
C22 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
O10 C24 C25 108.7(5) . .
O10 C24 H24A 109.9 . .
C25 C24 H24A 109.9 . .
O10 C24 H24B 109.9 . .
C25 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
O11 C25 C24 109.7(6) . .
O11 C25 H25A 109.7 . .
C24 C25 H25A 109.7 . .
O11 C25 H25B 109.7 . .
C24 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
O11 C26 C21 109.4(6) . 2_658
O11 C26 H26A 109.8 . .
C21 C26 H26A 109.8 2_658 .
O11 C26 H26B 109.8 . .
C21 C26 H26B 109.8 2_658 .
H26A C26 H26B 108.2 . .
O1 N1 Fe1 168.2(6) . .
O2 N2 Fe1 164.3(6) . .
C2 N3 H3A 109.5 . .
C2 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
C2 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
C9 O3 C20 114.2(7) . .
C11 O4 C10 114.6(7) . .
C13 O5 C12 115.9(7) . .
C15 O6 C14 113.9(6) . .
C17 O7 C16 114.6(6) . .
C18 O8 C19 113.0(6) . .
C22 O9 C21 112.2(5) . .
C24 O10 C23 112.3(5) . .
C26 O11 C25 112.3(5) . .
C1 S1 Fe1 101.3(2) . .
C3 S2 Fe1 107.3(2) . .
N1 Fe1 N2 112.4(3) . .
N1 Fe1 S2 113.5(2) . .
N2 Fe1 S2 102.4(2) . .
N1 Fe1 S1 106.1(2) . .
N2 Fe1 S1 112.8(2) . .
S2 Fe1 S1 109.75(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.495(9) .
C1 S1 1.812(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N3 1.483(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.379(9) .
C3 C8 1.404(9) .
C3 S2 1.758(7) .
C4 C5 1.366(9) .
C4 H4 0.9500 .
C5 C6 1.353(9) .
C5 H5 0.9500 .
C6 C7 1.368(10) .
C6 H6 0.9500 .
C7 C8 1.361(10) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 O3 1.372(8) .
C9 C10 1.467(11) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O4 1.412(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O4 1.377(8) .
C11 C12 1.475(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O5 1.411(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O5 1.372(8) .
C13 C14 1.469(10) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O6 1.393(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 O6 1.387(8) .
C15 C16 1.491(10) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O7 1.383(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 O7 1.371(8) .
C17 C18 1.510(10) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 O8 1.379(8) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O8 1.397(8) .
C19 C20 1.505(11) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O3 1.407(8) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 O9 1.407(8) .
C21 C26 1.477(10) 2_658
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O9 1.398(7) .
C22 C23 1.502(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O10 1.419(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O10 1.405(7) .
C24 C25 1.481(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O11 1.419(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O11 1.417(7) .
C26 C21 1.477(10) 2_658
C26 H26A 0.9900 .
C26 H26B 0.9900 .
N1 O1 1.169(7) .
N1 Fe1 1.644(6) .
N2 O2 1.168(7) .
N2 Fe1 1.658(6) .
N3 H3A 0.9100 .
N3 H3B 0.9100 .
N3 H3C 0.9100 .
S1 Fe1 2.281(2) .
S2 Fe1 2.275(2) .
