#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:01:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178969 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/98/4119871.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_4119871
loop_
_publ_author_name
'Randara Pulukkody'
'Samuel J. Kyran'
'Ryan D. Bethel'
'Chung-Hung Hsieh'
'Michael B. Hall'
'Donald J. Darensbourg'
'Marcetta Y. Darensbourg'
_publ_section_title
;
 Carbon Monoxide Induced Reductive Elimination of Disulfide in an
 N-Heterocyclic Carbene (NHC)/ Thiolate Dinitrosyl Iron Complex (DNIC)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8423
_journal_page_last               8430
_journal_paper_doi               10.1021/ja403916v
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C58 H72 Fe2 N8 O5 S2'
_chemical_formula_weight         1137.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.640(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.241(4)
_cell_length_b                   8.1981(19)
_cell_length_c                   22.138(5)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.69
_cell_measurement_theta_min      2.18
_cell_volume                     2944.4(12)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0589
_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)+(0.1054P)²+0.8571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                3471
_reflns_number_total             5199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja403916v_si_002_2.cif
_cod_data_source_block           mm
_cod_database_code               4119871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.31522(4) -0.15208(7) 0.31217(3) 0.0285(2) Uani 1 1 d .
N1 N 0.3750(2) -0.1858(4) 0.37473(17) 0.0332(9) Uani 1 1 d .
N2 N 0.3509(2) -0.2272(4) 0.24854(17) 0.0338(9) Uani 1 1 d .
N3 N 0.3077(2) 0.2026(4) 0.34810(16) 0.0330(9) Uani 1 1 d .
N4 N 0.3030(2) 0.1795(4) 0.25009(16) 0.0329(9) Uani 1 1 d .
O1 O 0.4247(2) -0.2256(4) 0.41200(15) 0.0471(9) Uani 1 1 d .
O2 O 0.3876(2) -0.2891(4) 0.20962(15) 0.0452(9) Uani 1 1 d .
S1 S 0.19061(8) -0.24849(15) 0.33354(7) 0.0461(4) Uani 1 1 d .
C1 C 0.3083(3) 0.0960(5) 0.30239(19) 0.0307(10) Uani 1 1 d .
C2 C 0.2995(4) 0.3744(5) 0.3277(2) 0.0456(13) Uani 1 1 d .
H2A H 0.3462 0.4417 0.3437 0.055 Uiso 1 1 calc R
H2B H 0.2471 0.4230 0.3403 0.055 Uiso 1 1 calc R
C3 C 0.3003(4) 0.3574(5) 0.2593(2) 0.0501(14) Uani 1 1 d .
H3A H 0.2500 0.4052 0.2395 0.060 Uiso 1 1 calc R
H3B H 0.3493 0.4110 0.2433 0.060 Uiso 1 1 calc R
C4 C 0.3025(3) 0.1131(5) 0.19046(19) 0.0298(10) Uani 1 1 d .
C5 C 0.3773(3) 0.0854(6) 0.1636(2) 0.0366(11) Uani 1 1 d .
C6 C 0.3756(3) 0.0295(5) 0.1052(2) 0.0387(11) Uani 1 1 d .
H6 H 0.4263 0.0105 0.0867 0.046 Uiso 1 1 calc R
C7 C 0.3023(3) -0.0005(6) 0.0722(2) 0.0428(12) Uani 1 1 d .
C8 C 0.2292(3) 0.0280(6) 0.1004(2) 0.0433(12) Uani 1 1 d .
H8 H 0.1785 0.0076 0.0785 0.052 Uiso 1 1 calc R
C9 C 0.2274(3) 0.0851(6) 0.1592(2) 0.0382(11) Uani 1 1 d .
C10 C 0.4583(3) 0.1143(6) 0.1989(2) 0.0449(13) Uani 1 1 d .
H10A H 0.5042 0.0829 0.1741 0.067 Uiso 1 1 calc R
H10B H 0.4598 0.0486 0.2359 0.067 Uiso 1 1 calc R
H10C H 0.4632 0.2301 0.2095 0.067 Uiso 1 1 calc R
C11 C 0.3022(4) -0.0612(7) 0.0078(2) 0.0594(16) Uani 1 1 d .
H11A H 0.3503 -0.0176 -0.0119 0.089 Uiso 1 1 calc R
H11B H 0.2518 -0.0247 -0.0142 0.089 Uiso 1 1 calc R
H11C H 0.3044 -0.1807 0.0077 0.089 Uiso 1 1 calc R
C12 C 0.1468(3) 0.1189(7) 0.1885(3) 0.0528(14) Uani 1 1 d .
H12A H 0.1404 0.2367 0.1941 0.079 Uiso 1 1 calc R
H12B H 0.1469 0.0645 0.2280 0.079 Uiso 1 1 calc R
H12C H 0.1010 0.0773 0.1626 0.079 Uiso 1 1 calc R
C13 C 0.3092(3) 0.1613(5) 0.41064(19) 0.0309(10) Uani 1 1 d .
C14 C 0.3851(3) 0.1543(5) 0.4426(2) 0.0337(11) Uani 1 1 d .
C15 C 0.3860(3) 0.1116(5) 0.5027(2) 0.0405(12) Uani 1 1 d .
H15 H 0.4374 0.1075 0.5250 0.049 Uiso 1 1 calc R
C16 C 0.3141(3) 0.0741(6) 0.5321(2) 0.0402(12) Uani 1 1 d .
C17 C 0.2401(3) 0.0894(6) 0.4988(2) 0.0393(12) Uani 1 1 d .
H17 H 0.1903 0.0681 0.5183 0.047 Uiso 1 1 calc R
C18 C 0.2351(3) 0.1344(5) 0.4383(2) 0.0343(11) Uani 1 1 d .
C19 C 0.1533(3) 0.1531(7) 0.4044(2) 0.0474(13) Uani 1 1 d .
H19A H 0.1473 0.2655 0.3898 0.071 Uiso 1 1 calc R
H19B H 0.1088 0.1280 0.4314 0.071 Uiso 1 1 calc R
H19C H 0.1505 0.0779 0.3699 0.071 Uiso 1 1 calc R
C20 C 0.4647(3) 0.1888(6) 0.4117(3) 0.0492(13) Uani 1 1 d .
H20A H 0.5109 0.1879 0.4418 0.074 Uiso 1 1 calc R
H20B H 0.4612 0.2961 0.3922 0.074 Uiso 1 1 calc R
H20C H 0.4734 0.1048 0.3812 0.074 Uiso 1 1 calc R
C21 C 0.3164(4) 0.0201(6) 0.5967(2) 0.0527(15) Uani 1 1 d .
H21A H 0.2681 0.0631 0.6164 0.079 Uiso 1 1 calc R
H21B H 0.3667 0.0611 0.6176 0.079 Uiso 1 1 calc R
H21C H 0.3158 -0.0994 0.5984 0.079 Uiso 1 1 calc R
C22 C 0.1382(3) -0.3346(7) 0.2701(3) 0.0602(10) Uani 1 1 d .
C23 C 0.1543(3) -0.2974(7) 0.2107(3) 0.0602(10) Uani 1 1 d .
H23 H 0.1977 -0.2237 0.2029 0.072 Uiso 1 1 calc R
C24 C 0.1087(3) -0.3653(6) 0.1620(3) 0.0602(10) Uani 1 1 d .
H24 H 0.1204 -0.3377 0.1216 0.072 Uiso 1 1 calc R
C25 C 0.0461(4) -0.4730(8) 0.1736(4) 0.0858(16) Uani 1 1 d .
H25 H 0.0145 -0.5198 0.1408 0.103 Uiso 1 1 calc R
C26 C 0.0292(4) -0.5128(8) 0.2307(4) 0.0858(16) Uani 1 1 d .
H26 H -0.0144 -0.5869 0.2377 0.103 Uiso 1 1 calc R
C27 C 0.0751(3) -0.4463(8) 0.2801(4) 0.0858(16) Uani 1 1 d .
H27 H 0.0634 -0.4770 0.3202 0.103 Uiso 1 1 calc R
C28 C 0.0404(10) 0.7400(15) 0.9765(6) 0.197(7) Uani 1 1 d D
H28A H 0.0752 0.7206 0.9422 0.296 Uiso 1 1 calc R
H28B H -0.0094 0.6730 0.9721 0.296 Uiso 1 1 calc R
H28C H 0.0709 0.7110 1.0142 0.296 Uiso 1 1 calc R
C29 C 0.0215(16) 0.882(2) 0.9779(13) 0.285(14) Uani 1 1 d D
H29A H -0.023(5) 0.947(8) 0.973(16) 0.342 Uiso 1 1 d D
H29B H 0.036(15) 0.977(8) 0.960(12) 0.342 Uiso 1 1 d D
O3 O -0.0179(8) 1.018(2) 0.9882(16) 0.156(10) Uani 0.50 1 d PD
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
N2 Fe1 N1 115.26(18) . .
N2 Fe1 C1 107.29(17) . .
N1 Fe1 C1 106.13(17) . .
N2 Fe1 S1 113.62(13) . .
N1 Fe1 S1 105.14(13) . .
C1 Fe1 S1 109.06(12) . .
O1 N1 Fe1 168.4(3) . .
O2 N2 Fe1 168.5(3) . .
C1 N3 C13 125.4(4) . .
C1 N3 C2 113.2(4) . .
C13 N3 C2 121.2(3) . .
C1 N4 C4 126.8(4) . .
C1 N4 C3 112.7(4) . .
C4 N4 C3 120.4(3) . .
C22 S1 Fe1 112.4(2) . .
N3 C1 N4 108.4(4) . .
N3 C1 Fe1 124.8(3) . .
N4 C1 Fe1 126.7(3) . .
N3 C2 C3 102.2(4) . .
N3 C2 H2A 111.3 . .
C3 C2 H2A 111.3 . .
N3 C2 H2B 111.3 . .
C3 C2 H2B 111.3 . .
H2A C2 H2B 109.2 . .
N4 C3 C2 103.3(4) . .
N4 C3 H3A 111.1 . .
C2 C3 H3A 111.1 . .
N4 C3 H3B 111.1 . .
C2 C3 H3B 111.1 . .
H3A C3 H3B 109.1 . .
C9 C4 C5 121.4(4) . .
C9 C4 N4 119.3(4) . .
C5 C4 N4 119.3(4) . .
C6 C5 C4 118.4(4) . .
C6 C5 C10 121.2(4) . .
C4 C5 C10 120.3(4) . .
C5 C6 C7 122.4(4) . .
C5 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
C8 C7 C6 117.6(4) . .
C8 C7 C11 121.1(5) . .
C6 C7 C11 121.3(5) . .
C7 C8 C9 122.5(5) . .
C7 C8 H8 118.8 . .
C9 C8 H8 118.8 . .
C8 C9 C4 117.7(4) . .
C8 C9 C12 121.5(5) . .
C4 C9 C12 120.8(4) . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 122.2(4) . .
C14 C13 N3 118.6(4) . .
C18 C13 N3 119.2(4) . .
C15 C14 C13 118.2(4) . .
C15 C14 C20 120.8(4) . .
C13 C14 C20 121.0(4) . .
C14 C15 C16 122.3(5) . .
C14 C15 H15 118.8 . .
C16 C15 H15 118.8 . .
C17 C16 C15 117.0(4) . .
C17 C16 C21 121.3(5) . .
C15 C16 C21 121.7(5) . .
C16 C17 C18 123.3(4) . .
C16 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C17 C18 C13 116.9(4) . .
C17 C18 C19 121.3(4) . .
C13 C18 C19 121.8(4) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C14 C20 H20A 109.5 . .
C14 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C14 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 117.7(6) . .
C23 C22 S1 124.3(5) . .
C27 C22 S1 117.9(6) . .
C22 C23 C24 121.9(6) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C25 C24 C23 118.8(7) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C26 C25 C24 120.9(7) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 120.9(7) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C22 C27 C26 119.8(8) . .
C22 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O3 C29 C28 139(3) 3_577 .
O3 C29 O3 38(2) 3_577 .
C28 C29 O3 162(3) . .
O3 C29 H29A 65(10) 3_577 .
C28 C29 H29A 141(5) . .
O3 C29 H29A 29(10) . .
O3 C29 H29B 72(10) 3_577 .
C28 C29 H29B 138(5) . .
O3 C29 H29B 59(5) . .
H29A C29 H29B 70(10) . .
O3 O3 C29 84(4) 3_577 3_577
O3 O3 C29 58(3) 3_577 .
C29 O3 C29 142(2) 3_577 .
O3 O3 H29A 95(10) 3_577 .
C29 O3 H29A 164(10) 3_577 .
C29 O3 H29A 40(6) . .
O3 O3 H29B 73(10) 3_577 .
C29 O3 H29B 130(10) 3_577 .
C29 O3 H29B 43.0(10) . .
H29A O3 H29B 63(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.666(4) .
Fe1 N1 1.677(4) .
Fe1 C1 2.048(4) .
Fe1 S1 2.2433(14) .
N1 O1 1.174(5) .
N2 O2 1.184(5) .
N3 C1 1.337(6) .
N3 C13 1.425(5) .
N3 C2 1.483(5) .
N4 C1 1.345(5) .
N4 C4 1.428(5) .
N4 C3 1.473(5) .
S1 C22 1.756(6) .
C2 C3 1.523(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C9 1.394(6) .
C4 C5 1.396(6) .
C5 C6 1.369(6) .
C5 C10 1.517(7) .
C6 C7 1.390(7) .
C6 H6 0.9500 .
C7 C8 1.385(7) .
C7 C11 1.510(7) .
C8 C9 1.386(6) .
C8 H8 0.9500 .
C9 C12 1.513(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.394(6) .
C13 C18 1.394(6) .
C14 C15 1.375(6) .
C14 C20 1.517(6) .
C15 C16 1.398(7) .
C15 H15 0.9500 .
C16 C17 1.387(7) .
C16 C21 1.495(6) .
C17 C18 1.387(6) .
C17 H17 0.9500 .
C18 C19 1.503(7) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.388(9) .
C22 C27 1.399(8) .
C23 C24 1.395(8) .
C23 H23 0.9500 .
C24 C25 1.380(8) .
C24 H24 0.9500 .
C25 C26 1.345(10) .
C25 H25 0.9500 .
C26 C27 1.406(10) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.202(14) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 O3 1.12(4) 3_577
C29 O3 1.313(17) .
C29 H29A 0.91(2) .
C29 H29B 0.92(2) .
O3 O3 0.82(4) 3_577
O3 C29 1.12(4) 3_577
O3 H29A 0.68(17) .
O3 H29B 1.16(8) .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Fe1 N1 O1 -6.5(18) . .
C1 Fe1 N1 O1 -125.1(17) . .
S1 Fe1 N1 O1 119.4(17) . .
N1 Fe1 N2 O2 -1.6(18) . .
C1 Fe1 N2 O2 116.3(17) . .
S1 Fe1 N2 O2 -123.0(17) . .
N2 Fe1 S1 C22 -18.5(2) . .
N1 Fe1 S1 C22 -145.5(2) . .
C1 Fe1 S1 C22 101.1(2) . .
C13 N3 C1 N4 177.5(4) . .
C2 N3 C1 N4 1.5(5) . .
C13 N3 C1 Fe1 -2.1(6) . .
C2 N3 C1 Fe1 -178.1(3) . .
C4 N4 C1 N3 179.3(4) . .
C3 N4 C1 N3 1.3(5) . .
C4 N4 C1 Fe1 -1.2(7) . .
C3 N4 C1 Fe1 -179.2(4) . .
N2 Fe1 C1 N3 -157.9(4) . .
N1 Fe1 C1 N3 -34.2(4) . .
S1 Fe1 C1 N3 78.6(4) . .
N2 Fe1 C1 N4 22.6(4) . .
N1 Fe1 C1 N4 146.3(4) . .
S1 Fe1 C1 N4 -100.9(4) . .
C1 N3 C2 C3 -3.4(6) . .
C13 N3 C2 C3 -179.6(4) . .
C1 N4 C3 C2 -3.3(6) . .
C4 N4 C3 C2 178.5(4) . .
N3 C2 C3 N4 3.8(5) . .
C1 N4 C4 C9 95.7(5) . .
C3 N4 C4 C9 -86.4(6) . .
C1 N4 C4 C5 -87.5(6) . .
C3 N4 C4 C5 90.4(5) . .
C9 C4 C5 C6 0.0(6) . .
N4 C4 C5 C6 -176.7(4) . .
C9 C4 C5 C10 -179.0(4) . .
N4 C4 C5 C10 4.3(6) . .
C4 C5 C6 C7 -0.1(7) . .
C10 C5 C6 C7 178.9(4) . .
C5 C6 C7 C8 -0.1(7) . .
C5 C6 C7 C11 179.6(4) . .
C6 C7 C8 C9 0.3(7) . .
C11 C7 C8 C9 -179.4(4) . .
C7 C8 C9 C4 -0.4(7) . .
C7 C8 C9 C12 178.6(4) . .
C5 C4 C9 C8 0.2(6) . .
N4 C4 C9 C8 176.9(4) . .
C5 C4 C9 C12 -178.8(4) . .
N4 C4 C9 C12 -2.0(6) . .
C1 N3 C13 C14 93.5(5) . .
C2 N3 C13 C14 -90.8(5) . .
C1 N3 C13 C18 -88.6(6) . .
C2 N3 C13 C18 87.1(5) . .
C18 C13 C14 C15 3.2(6) . .
N3 C13 C14 C15 -178.9(4) . .
C18 C13 C14 C20 -178.2(4) . .
N3 C13 C14 C20 -0.3(6) . .
C13 C14 C15 C16 0.6(7) . .
C20 C14 C15 C16 -178.0(4) . .
C14 C15 C16 C17 -3.1(7) . .
C14 C15 C16 C21 177.0(4) . .
C15 C16 C17 C18 2.1(7) . .
C21 C16 C17 C18 -178.0(4) . .
C16 C17 C18 C13 1.4(7) . .
C16 C17 C18 C19 -178.6(4) . .
C14 C13 C18 C17 -4.1(6) . .
N3 C13 C18 C17 178.0(4) . .
C14 C13 C18 C19 175.9(4) . .
N3 C13 C18 C19 -2.0(6) . .
Fe1 S1 C22 C23 -22.6(5) . .
Fe1 S1 C22 C27 158.4(4) . .
C27 C22 C23 C24 1.4(8) . .
S1 C22 C23 C24 -177.6(4) . .
C22 C23 C24 C25 -0.4(8) . .
C23 C24 C25 C26 -0.1(9) . .
C24 C25 C26 C27 -0.3(10) . .
C23 C22 C27 C26 -1.8(8) . .
S1 C22 C27 C26 177.3(4) . .
C25 C26 C27 C22 1.3(9) . .
C28 C29 O3 O3 90(10) . 3_577
O3 C29 O3 C29 0.000(19) 3_577 3_577
C28 C29 O3 C29 90(10) . 3_577
