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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/88/4108820.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_4108820
loop_
_publ_author_name
'Yasuhiro Ohki'
'Tsubasa Hatanaka'
'Kazuyuki Tatsumi'
_publ_section_title
;
 C-H Bond Activation of Heteroarenes Mediated by a Half-Sandwich Iron
 Complex of N-Heterocyclic Carbene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17174
_journal_page_last               17186
_journal_paper_doi               10.1021/ja8063028
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C25 H38 Fe N2 S '
_chemical_formula_sum            'C25 H38 Fe N2 S'
_chemical_formula_weight         454.50
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.646(3)
_cell_length_b                   14.218(3)
_cell_length_c                   9.5866(16)
_cell_measurement_reflns_used    6142
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     2405.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18614
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             976.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2829
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0004Fo² + 0.9000σ(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                2019
_reflns_number_total             2850
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja8063028_si_002_08.cif
_cod_data_source_block           '_Cp*FeIPr(thio)'
_cod_original_cell_volume        2405.1(7)
_cod_original_formula_sum        'C25 H38 Fe N2 S '
_cod_database_code               4108820
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-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
Fe(1) Fe 0.18732(2) 0.2500 0.41852(3) 0.01285(7) Uani 1.00 2 d S
S(1) S 0.20400(4) 0.2500 0.07940(7) 0.02543(15) Uani 1.00 2 d S
N(1) N 0.31974(7) 0.32576(8) 0.57991(13) 0.0147(3) Uani 1.00 1 d .
C(1) C 0.24515(13) 0.2500 0.2437(2) 0.0172(5) Uani 1.00 2 d S
C(2) C 0.32596(14) 0.250000(10) 0.2246(2) 0.0203(5) Uani 1.00 2 d S
C(3) C 0.34762(16) 0.250000(10) 0.0795(2) 0.0345(7) Uani 1.00 2 d S
C(4) C 0.28798(15) 0.250000(10) -0.0096(2) 0.0317(7) Uani 1.00 2 d S
C(5) C 0.28015(12) 0.2500 0.5306(2) 0.0135(5) Uani 1.00 2 d S
C(6) C 0.38254(9) 0.29767(11) 0.65841(16) 0.0177(3) Uani 1.00 1 d .
C(7) C 0.29833(9) 0.42315(10) 0.54343(18) 0.0192(3) Uani 1.00 1 d .
C(8) C 0.27959(10) 0.48184(12) 0.6721(2) 0.0276(4) Uani 1.00 1 d .
C(9) C 0.35754(10) 0.46932(12) 0.45060(19) 0.0286(4) Uani 1.00 1 d .
C(10) C 0.43458(10) 0.36151(12) 0.73569(19) 0.0287(4) Uani 1.00 1 d .
C(11) C 0.10809(12) 0.2500 0.5924(2) 0.0165(5) Uani 1.00 2 d S
C(12) C 0.09328(9) 0.33147(10) 0.50986(17) 0.0166(3) Uani 1.00 1 d .
C(13) C 0.07373(8) 0.30068(11) 0.37413(16) 0.0166(3) Uani 1.00 1 d .
C(14) C 0.13130(14) 0.250000(10) 0.7434(2) 0.0214(5) Uani 1.00 2 d S
C(15) C 0.09384(9) 0.43209(10) 0.55899(18) 0.0219(4) Uani 1.00 1 d .
C(16) C 0.04431(9) 0.36071(12) 0.25680(17) 0.0231(4) Uani 1.00 1 d .
H(1) H 0.3618 0.2500 0.3014 0.025 Uiso 1.00 2 c R
H(2) H 0.4000 0.2500 0.0488 0.041 Uiso 1.00 2 c R
H(3) H 0.2920 0.2500 -0.1105 0.038 Uiso 1.00 2 c R
H(4) H 0.2522 0.4192 0.4886 0.022 Uiso 1.00 1 c R
H(5) H 0.2512 0.5374 0.6455 0.033 Uiso 1.00 1 c R
H(6) H 0.2498 0.4445 0.7367 0.033 Uiso 1.00 1 c R
H(7) H 0.3266 0.5006 0.7166 0.033 Uiso 1.00 1 c R
H(8) H 0.3416 0.5326 0.4269 0.034 Uiso 1.00 1 c R
H(9) H 0.3643 0.4330 0.3659 0.035 Uiso 1.00 1 c R
H(10) H 0.4051 0.4718 0.5013 0.035 Uiso 1.00 1 c R
H(11) H 0.4614 0.4008 0.6693 0.035 Uiso 1.00 1 c R
H(12) H 0.4708 0.3244 0.7883 0.035 Uiso 1.00 1 c R
H(13) H 0.4058 0.4009 0.7991 0.035 Uiso 1.00 1 c R
H(14) H 0.0861 0.2500 0.8011 0.026 Uiso 1.00 2 c R
H(15) H 0.1611 0.3057 0.7633 0.026 Uiso 1.00 1 c R
H(16) H 0.1202 0.4367 0.6475 0.027 Uiso 1.00 1 c R
H(17) H 0.0422 0.4543 0.5699 0.026 Uiso 1.00 1 c R
H(18) H 0.1197 0.4703 0.4900 0.026 Uiso 1.00 1 c R
H(19) H 0.0561 0.4261 0.2757 0.029 Uiso 1.00 1 c R
H(20) H -0.0102 0.3530 0.2501 0.029 Uiso 1.00 1 c R
H(21) H 0.0677 0.3419 0.1695 0.028 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
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
C(1) Fe(1) C(5) 91.93(9) yes . .
C(1) Fe(1) C(11) 171.36(8) yes . .
C(1) Fe(1) C(12) 136.94(5) yes . .
C(1) Fe(1) C(12) 136.94(5) yes . 3_555
C(1) Fe(1) C(13) 108.22(7) yes . .
C(1) Fe(1) C(13) 108.22(7) yes . 3_555
C(5) Fe(1) C(11) 96.71(8) yes . .
C(5) Fe(1) C(12) 114.29(6) yes . .
C(5) Fe(1) C(12) 114.29(6) yes . 3_555
C(5) Fe(1) C(13) 151.52(6) yes . .
C(5) Fe(1) C(13) 151.52(6) yes . 3_555
C(11) Fe(1) C(12) 38.02(5) yes . .
C(11) Fe(1) C(12) 38.02(5) yes . 3_555
C(11) Fe(1) C(13) 63.72(6) yes . .
C(11) Fe(1) C(13) 63.72(6) yes . 3_555
C(12) Fe(1) C(12) 63.38(5) yes . 3_555
C(12) Fe(1) C(13) 37.73(5) yes . .
C(12) Fe(1) C(13) 63.74(5) yes . 3_555
C(12) Fe(1) C(13) 63.74(5) yes 3_555 .
C(12) Fe(1) C(13) 37.73(5) yes 3_555 3_555
C(13) Fe(1) C(13) 38.75(5) yes . 3_555
C(1) S(1) C(4) 95.18(12) yes . .
C(5) N(1) C(6) 111.45(12) yes . .
C(5) N(1) C(7) 121.72(12) yes . .
C(6) N(1) C(7) 126.73(12) yes . .
Fe(1) C(1) S(1) 123.91(12) yes . .
Fe(1) C(1) C(2) 128.68(16) yes . .
S(1) C(1) C(2) 107.41(15) yes . .
C(1) C(2) C(3) 112.7(2) yes . .
C(2) C(3) C(4) 113.7(2) yes . .
S(1) C(4) C(3) 111.0(2) yes . .
Fe(1) C(5) N(1) 128.05(8) yes . .
Fe(1) C(5) N(1) 128.05(8) yes . 3_555
N(1) C(5) N(1) 103.89(15) yes . 3_555
N(1) C(6) C(6) 106.60(13) yes . 3_555
N(1) C(6) C(10) 125.65(13) yes . .
C(6) C(6) C(10) 127.57(14) yes 3_555 .
N(1) C(7) C(8) 112.12(13) yes . .
N(1) C(7) C(9) 111.55(12) yes . .
C(8) C(7) C(9) 112.70(13) yes . .
Fe(1) C(11) C(12) 72.10(10) yes . .
Fe(1) C(11) C(12) 72.10(10) yes . 3_555
Fe(1) C(11) C(14) 124.21(15) yes . .
C(12) C(11) C(12) 108.51(16) yes . 3_555
C(12) C(11) C(14) 125.71(9) yes . .
C(12) C(11) C(14) 125.71(9) yes 3_555 .
Fe(1) C(12) C(11) 69.89(10) yes . .
Fe(1) C(12) C(13) 69.87(8) yes . .
Fe(1) C(12) C(15) 128.18(10) yes . .
C(11) C(12) C(13) 107.67(13) yes . .
C(11) C(12) C(15) 126.60(14) yes . .
C(13) C(12) C(15) 125.65(13) yes . .
Fe(1) C(13) C(12) 72.40(8) yes . .
Fe(1) C(13) C(13) 70.63(8) yes . 3_555
Fe(1) C(13) C(16) 130.78(10) yes . .
C(12) C(13) C(13) 108.01(13) yes . 3_555
C(12) C(13) C(16) 126.58(13) yes . .
C(13) C(13) C(16) 124.57(13) yes 3_555 .
C(1) C(2) H(1) 123.3 no . .
C(3) C(2) H(1) 124.0 no . .
C(2) C(3) H(2) 123.0 no . .
C(4) C(3) H(2) 123.3 no . .
S(1) C(4) H(3) 124.1 no . .
C(3) C(4) H(3) 124.9 no . .
N(1) C(7) H(4) 106.8 no . .
C(8) C(7) H(4) 106.7 no . .
C(9) C(7) H(4) 106.5 no . .
C(7) C(8) H(5) 110.2 no . .
C(7) C(8) H(6) 109.5 no . .
C(7) C(8) H(7) 108.7 no . .
H(5) C(8) H(6) 109.5 no . .
H(5) C(8) H(7) 109.5 no . .
H(6) C(8) H(7) 109.5 no . .
C(7) C(9) H(8) 109.8 no . .
C(7) C(9) H(9) 110.1 no . .
C(7) C(9) H(10) 108.4 no . .
H(8) C(9) H(9) 109.5 no . .
H(8) C(9) H(10) 109.5 no . .
H(9) C(9) H(10) 109.5 no . .
C(6) C(10) H(11) 109.0 no . .
C(6) C(10) H(12) 109.5 no . .
C(6) C(10) H(13) 110.0 no . .
H(11) C(10) H(12) 109.5 no . .
H(11) C(10) H(13) 109.5 no . .
H(12) C(10) H(13) 109.5 no . .
C(11) C(14) H(14) 109.0 no . .
C(11) C(14) H(15) 109.7 no . .
C(11) C(14) H(15) 109.7 no . 3_555
H(14) C(14) H(15) 109.5 no . .
H(14) C(14) H(15) 109.5 no . 3_555
H(15) C(14) H(15) 109.5 no . 3_555
C(12) C(15) H(16) 109.9 no . .
C(12) C(15) H(17) 109.6 no . .
C(12) C(15) H(18) 108.8 no . .
H(16) C(15) H(17) 109.5 no . .
H(16) C(15) H(18) 109.5 no . .
H(17) C(15) H(18) 109.5 no . .
C(13) C(16) H(19) 109.3 no . .
C(13) C(16) H(20) 109.1 no . .
C(13) C(16) H(21) 110.0 no . .
H(19) C(16) H(20) 109.5 no . .
H(19) C(16) H(21) 109.5 no . .
H(20) C(16) H(21) 109.5 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
Fe(1) C(1) 1.962(2) yes .
Fe(1) C(5) 1.959(2) yes .
Fe(1) C(11) 2.176(2) yes .
Fe(1) C(12) 2.2050(15) yes .
Fe(1) C(12) 2.2050(15) yes 3_555
Fe(1) C(13) 2.1721(14) yes .
Fe(1) C(13) 2.1721(14) yes 3_555
S(1) C(1) 1.735(2) yes .
S(1) C(4) 1.710(2) yes .
N(1) C(5) 1.3679(17) yes .
N(1) C(6) 1.3978(19) yes .
N(1) C(7) 1.4773(18) yes .
C(1) C(2) 1.438(3) yes .
C(2) C(3) 1.442(3) yes .
C(3) C(4) 1.355(3) yes .
C(6) C(6) 1.356(2) yes 3_555
C(6) C(10) 1.489(2) yes .
C(7) C(8) 1.526(2) yes .
C(7) C(9) 1.521(2) yes .
C(11) C(12) 1.4271(19) yes .
C(11) C(12) 1.4271(19) yes 3_555
C(11) C(14) 1.504(3) yes .
C(12) C(13) 1.416(2) yes .
C(12) C(15) 1.506(2) yes .
C(13) C(13) 1.441(2) yes 3_555
C(13) C(16) 1.504(2) yes .
C(2) H(1) 0.970 no .
C(3) H(2) 0.970 no .
C(4) H(3) 0.970 no .
C(7) H(4) 0.970 no .
C(8) H(5) 0.970 no .
C(8) H(6) 0.970 no .
C(8) H(7) 0.970 no .
C(9) H(8) 0.970 no .
C(9) H(9) 0.970 no .
C(9) H(10) 0.970 no .
C(10) H(11) 0.970 no .
C(10) H(12) 0.970 no .
C(10) H(13) 0.970 no .
C(14) H(14) 0.970 no .
C(14) H(15) 0.970 no .
C(14) H(15) 0.970 no 3_555
C(15) H(16) 0.970 no .
C(15) H(17) 0.970 no .
C(15) H(18) 0.970 no .
C(16) H(19) 0.970 no .
C(16) H(20) 0.970 no .
C(16) H(21) 0.970 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Fe(1) S(1) 3.2643(7) .
Fe(1) N(1) 3.0023(12) .
Fe(1) N(1) 3.0023(12) 3_555
Fe(1) C(2) 3.073(2) .
Fe(1) C(7) 3.3662(15) .
Fe(1) C(7) 3.3662(15) 3_555
Fe(1) C(14) 3.267(2) .
Fe(1) C(15) 3.3521(15) .
Fe(1) C(15) 3.3521(15) 3_555
Fe(1) C(16) 3.3540(16) .
Fe(1) C(16) 3.3540(16) 3_555
S(1) Fe(1) 3.2643(7) .
S(1) C(2) 2.563(2) .
S(1) C(3) 2.534(2) .
S(1) C(14) 3.468(2) 1_554
N(1) Fe(1) 3.0023(12) .
N(1) N(1) 2.1543(16) 3_555
N(1) C(2) 3.574(2) .
N(1) C(6) 2.2077(19) 3_555
N(1) C(7) 3.5762(18) 3_555
N(1) C(8) 2.492(2) .
N(1) C(9) 2.479(2) .
N(1) C(10) 2.568(2) .
C(1) C(3) 2.398(3) .
C(1) C(4) 2.543(3) .
C(1) C(5) 2.819(3) .
C(1) C(13) 3.351(2) .
C(1) C(13) 3.351(2) 3_555
C(2) Fe(1) 3.073(2) .
C(2) S(1) 2.563(2) .
C(2) N(1) 3.574(2) .
C(2) N(1) 3.574(2) 3_555
C(2) C(4) 2.343(3) .
C(2) C(5) 3.044(3) .
C(3) S(1) 2.534(2) .
C(3) C(1) 2.398(3) .
C(4) C(1) 2.543(3) .
C(4) C(2) 2.343(3) .
C(5) C(1) 2.819(3) .
C(5) C(2) 3.044(3) .
C(5) C(6) 2.286(2) .
C(5) C(6) 2.286(2) 3_555
C(5) C(7) 2.4856(14) .
C(5) C(7) 2.4856(14) 3_555
C(5) C(8) 3.5644(19) .
C(5) C(8) 3.5644(19) 3_555
C(5) C(9) 3.4896(19) .
C(5) C(9) 3.4896(19) 3_555
C(5) C(11) 3.093(2) .
C(5) C(12) 3.501(2) .
C(5) C(12) 3.501(2) 3_555
C(5) C(14) 3.325(3) .
C(6) N(1) 2.2077(19) 3_555
C(6) C(5) 2.286(2) .
C(6) C(7) 2.570(2) .
C(6) C(8) 3.190(2) .
C(6) C(9) 3.181(2) .
C(6) C(10) 2.552(2) 3_555
C(7) Fe(1) 3.3662(15) .
C(7) N(1) 3.5762(18) 3_555
C(7) C(5) 2.4856(14) .
C(7) C(6) 2.570(2) .
C(7) C(10) 3.154(2) .
C(8) N(1) 2.492(2) .
C(8) C(5) 3.5644(19) .
C(8) C(6) 3.190(2) .
C(8) C(9) 2.537(2) .
C(8) C(10) 3.283(2) .
C(8) C(15) 3.524(2) .
C(9) N(1) 2.479(2) .
C(9) C(5) 3.4896(19) .
C(9) C(6) 3.181(2) .
C(9) C(8) 2.537(2) .
C(9) C(10) 3.416(2) .
C(10) N(1) 2.568(2) .
C(10) C(6) 2.552(2) 3_555
C(10) C(7) 3.154(2) .
C(10) C(8) 3.283(2) .
C(10) C(9) 3.416(2) .
C(10) C(10) 3.171(2) 3_555
C(10) C(15) 3.575(2) 8_556
C(11) C(5) 3.093(2) .
C(11) C(13) 2.295(2) .
C(11) C(13) 2.295(2) 3_555
C(11) C(15) 2.6208(14) .
C(11) C(15) 2.6208(14) 3_555
C(12) C(5) 3.501(2) .
C(12) C(12) 2.317(2) 3_555
C(12) C(13) 2.311(2) 3_555
C(12) C(14) 2.608(2) .
C(12) C(16) 2.609(2) .
C(13) C(1) 3.351(2) .
C(13) C(11) 2.295(2) .
C(13) C(12) 2.311(2) 3_555
C(13) C(15) 2.599(2) .
C(13) C(16) 2.608(2) 3_555
C(14) Fe(1) 3.267(2) .
C(14) S(1) 3.468(2) 1_556
C(14) C(5) 3.325(3) .
C(14) C(12) 2.608(2) .
C(14) C(12) 2.608(2) 3_555
C(14) C(15) 3.204(2) .
C(14) C(15) 3.204(2) 3_555
C(15) Fe(1) 3.3521(15) .
C(15) C(8) 3.524(2) .
C(15) C(10) 3.575(2) 8_456
C(15) C(11) 2.6208(14) .
C(15) C(13) 2.599(2) .
C(15) C(14) 3.204(2) .
C(15) C(16) 3.192(2) .
C(16) Fe(1) 3.3540(16) .
C(16) C(12) 2.609(2) .
C(16) C(13) 2.608(2) 3_555
C(16) C(15) 3.192(2) .
C(16) C(16) 3.148(2) 3_555
Fe(1) H(1) 3.277 .
Fe(1) H(4) 2.748 .
Fe(1) H(4) 2.748 3_555
Fe(1) H(15) 3.430 .
Fe(1) H(15) 3.430 3_555
Fe(1) H(18) 3.422 .
Fe(1) H(18) 3.422 3_555
Fe(1) H(21) 3.444 .
Fe(1) H(21) 3.444 3_555
S(1) H(1) 3.504 .
S(1) H(2) 3.471 .
S(1) H(3) 2.392 .
S(1) H(5) 3.188 2_544
S(1) H(5) 3.188 4_564
S(1) H(8) 3.512 2_544
S(1) H(8) 3.512 4_564
S(1) H(14) 3.383 1_554
S(1) H(15) 3.222 1_554
S(1) H(15) 3.222 3_554
S(1) H(21) 2.871 .
S(1) H(21) 2.871 3_555
N(1) H(1) 2.973 .
N(1) H(3) 3.195 1_556
N(1) H(4) 1.988 .
N(1) H(5) 3.304 .
N(1) H(6) 2.575 .
N(1) H(7) 2.813 .
N(1) H(8) 3.310 .
N(1) H(9) 2.674 .
N(1) H(10) 2.674 .
N(1) H(11) 2.849 .
N(1) H(12) 3.331 .
N(1) H(13) 2.804 .
N(1) H(15) 3.317 .
C(1) H(1) 2.131 .
C(1) H(2) 3.310 .
C(1) H(3) 3.495 .
C(1) H(4) 3.364 .
C(1) H(4) 3.364 3_555
C(1) H(5) 3.166 2_544
C(1) H(5) 3.166 4_564
C(1) H(9) 3.544 .
C(1) H(9) 3.544 3_555
C(1) H(21) 3.467 .
C(1) H(21) 3.467 3_555
C(2) H(2) 2.132 .
C(2) H(3) 3.268 .
C(2) H(5) 3.400 2_544
C(2) H(5) 3.400 4_564
C(2) H(9) 3.010 .
C(2) H(9) 3.010 3_555
C(2) H(20) 3.250 6_555
C(2) H(20) 3.250 8_555
C(3) H(1) 2.142 .
C(3) H(3) 2.069 .
C(3) H(5) 3.546 2_544
C(3) H(5) 3.546 4_564
C(3) H(13) 3.590 1_554
C(3) H(13) 3.590 3_554
C(3) H(20) 3.333 6_555
C(3) H(20) 3.333 8_555
C(4) H(1) 3.253 .
C(4) H(2) 2.054 .
C(4) H(5) 3.439 2_544
C(4) H(5) 3.439 4_564
C(4) H(13) 3.506 1_554
C(4) H(13) 3.506 3_554
C(4) H(15) 3.221 1_554
C(4) H(15) 3.221 3_554
C(5) H(1) 2.628 .
C(5) H(3) 3.446 1_556
C(5) H(4) 2.489 .
C(5) H(4) 2.489 3_555
C(5) H(6) 3.440 .
C(5) H(6) 3.440 3_555
C(5) H(9) 3.386 .
C(5) H(9) 3.386 3_555
C(5) H(15) 3.164 .
C(5) H(15) 3.164 3_555
C(6) H(1) 3.509 .
C(6) H(3) 2.814 1_556
C(6) H(4) 3.305 .
C(6) H(6) 3.226 .
C(6) H(7) 3.100 .
C(6) H(9) 3.416 .
C(6) H(10) 2.925 .
C(6) H(11) 2.024 .
C(6) H(11) 3.148 3_555
C(6) H(12) 2.030 .
C(6) H(12) 2.643 3_555
C(6) H(13) 2.035 .
C(6) H(13) 3.156 3_555
C(7) H(1) 3.563 .
C(7) H(5) 2.071 .
C(7) H(6) 2.063 .
C(7) H(6) 3.593 4_564
C(7) H(7) 2.054 .
C(7) H(8) 2.063 .
C(7) H(9) 2.067 .
C(7) H(10) 2.047 .
C(7) H(11) 3.136 .
C(7) H(13) 3.115 .
C(7) H(16) 3.304 .
C(7) H(18) 3.263 .
C(8) H(4) 2.030 .
C(8) H(4) 3.391 4_565
C(8) H(8) 2.692 .
C(8) H(8) 3.253 4_565
C(8) H(9) 3.367 .
C(8) H(9) 3.371 4_565
C(8) H(10) 2.757 .
C(8) H(11) 3.409 .
C(8) H(13) 2.787 .
C(8) H(15) 3.377 .
C(8) H(16) 2.895 .
C(8) H(18) 3.322 .
C(8) H(18) 3.593 4_565
C(8) H(19) 3.332 4_565
C(9) H(1) 3.432 .
C(9) H(4) 2.023 .
C(9) H(5) 2.820 .
C(9) H(5) 3.499 4_564
C(9) H(6) 3.356 .
C(9) H(6) 3.049 4_564
C(9) H(7) 2.646 .
C(9) H(11) 2.950 .
C(9) H(13) 3.582 .
C(9) H(16) 3.222 4_564
C(9) H(20) 3.448 8_555
C(10) H(2) 3.449 1_556
C(10) H(3) 3.320 1_556
C(10) H(6) 3.468 .
C(10) H(7) 2.752 .
C(10) H(10) 2.789 .
C(10) H(12) 2.766 3_555
C(10) H(14) 3.129 6_556
C(10) H(17) 2.969 8_556
C(10) H(18) 3.547 4_565
C(10) H(19) 3.048 4_565
C(11) H(12) 2.880 6_456
C(11) H(12) 2.880 8_456
C(11) H(14) 2.037 .
C(11) H(15) 2.046 .
C(11) H(15) 2.046 3_555
C(11) H(16) 2.715 .
C(11) H(16) 2.715 3_555
C(11) H(17) 3.136 .
C(11) H(17) 3.136 3_555
C(11) H(18) 3.289 .
C(11) H(18) 3.289 3_555
C(12) H(4) 3.076 .
C(12) H(12) 2.903 8_456
C(12) H(14) 3.025 .
C(12) H(15) 2.733 .
C(12) H(15) 3.338 3_555
C(12) H(16) 2.051 .
C(12) H(17) 2.047 .
C(12) H(18) 2.037 .
C(12) H(19) 2.699 .
C(12) H(20) 3.103 .
C(12) H(21) 3.297 .
C(13) H(2) 3.235 6_455
C(13) H(16) 3.359 .
C(13) H(17) 2.933 .
C(13) H(18) 2.777 .
C(13) H(19) 2.042 .
C(13) H(19) 3.374 3_555
C(13) H(20) 2.039 .
C(13) H(20) 2.895 3_555
C(13) H(21) 2.050 .
C(13) H(21) 2.823 3_555
C(14) H(3) 3.162 1_556
C(14) H(6) 3.468 .
C(14) H(6) 3.468 3_555
C(14) H(8) 3.588 2_545
C(14) H(8) 3.588 4_565
C(14) H(12) 3.039 6_456
C(14) H(12) 3.039 8_456
C(14) H(16) 2.816 .
C(14) H(16) 2.816 3_555
C(15) H(4) 2.881 .
C(15) H(5) 3.262 .
C(15) H(6) 3.241 .
C(15) H(9) 3.589 4_565
C(15) H(11) 3.528 8_456
C(15) H(12) 3.033 8_456
C(15) H(13) 3.442 4_564
C(15) H(14) 3.479 .
C(15) H(15) 2.911 .
C(15) H(17) 3.146 5_566
C(15) H(19) 2.798 .
C(16) H(2) 3.527 6_455
C(16) H(7) 3.038 4_564
C(16) H(9) 3.540 8_455
C(16) H(10) 3.531 4_564
C(16) H(11) 3.495 4_564
C(16) H(13) 3.525 4_564
C(16) H(17) 3.283 .
C(16) H(17) 3.466 5_566
C(16) H(18) 3.033 .
C(16) H(20) 3.188 3_555
C(16) H(21) 3.028 3_555
H(1) Fe(1) 3.277 .
H(1) S(1) 3.504 .
H(1) N(1) 2.973 .
H(1) N(1) 2.973 3_555
H(1) C(1) 2.131 .
H(1) C(3) 2.142 .
H(1) C(4) 3.253 .
H(1) C(5) 2.628 .
H(1) C(6) 3.509 .
H(1) C(6) 3.509 3_555
H(1) C(7) 3.563 .
H(1) C(7) 3.563 3_555
H(1) C(9) 3.432 .
H(1) C(9) 3.432 3_555
H(1) H(2) 2.514 .
H(1) H(4) 3.571 .
H(1) H(4) 3.571 3_555
H(1) H(9) 2.674 .
H(1) H(9) 2.674 3_555
H(1) H(20) 2.737 6_555
H(1) H(20) 2.737 8_555
H(2) S(1) 3.471 .
H(2) C(1) 3.310 .
H(2) C(2) 2.132 .
H(2) C(4) 2.054 .
H(2) C(10) 3.449 1_554
H(2) C(10) 3.449 3_554
H(2) C(13) 3.235 6_555
H(2) C(13) 3.235 8_555
H(2) C(16) 3.527 6_555
H(2) C(16) 3.527 8_555
H(2) H(1) 2.514 .
H(2) H(3) 2.442 .
H(2) H(12) 2.986 1_554
H(2) H(12) 2.986 3_554
H(2) H(13) 3.217 1_554
H(2) H(13) 3.217 3_554
H(2) H(20) 2.893 6_555
H(2) H(20) 2.893 8_555
H(3) S(1) 2.392 .
H(3) N(1) 3.195 1_554
H(3) N(1) 3.195 3_554
H(3) C(1) 3.495 .
H(3) C(2) 3.268 .
H(3) C(3) 2.069 .
H(3) C(5) 3.446 1_554
H(3) C(6) 2.814 1_554
H(3) C(6) 2.814 3_554
H(3) C(10) 3.320 1_554
H(3) C(10) 3.320 3_554
H(3) C(14) 3.162 1_554
H(3) H(2) 2.442 .
H(3) H(6) 3.217 1_554
H(3) H(6) 3.217 3_554
H(3) H(12) 3.467 1_554
H(3) H(12) 3.467 3_554
H(3) H(13) 3.065 1_554
H(3) H(13) 3.065 3_554
H(3) H(15) 2.724 1_554
H(3) H(15) 2.724 3_554
H(4) Fe(1) 2.748 .
H(4) N(1) 1.988 .
H(4) C(1) 3.364 .
H(4) C(5) 2.489 .
H(4) C(6) 3.305 .
H(4) C(8) 2.030 .
H(4) C(8) 3.391 4_564
H(4) C(9) 2.023 .
H(4) C(12) 3.076 .
H(4) C(15) 2.881 .
H(4) H(1) 3.571 .
H(4) H(5) 2.255 .
H(4) H(5) 3.347 4_564
H(4) H(6) 2.405 .
H(4) H(6) 3.097 4_564
H(4) H(7) 2.800 .
H(4) H(7) 3.168 4_564
H(4) H(8) 2.332 .
H(4) H(9) 2.310 .
H(4) H(10) 2.801 .
H(4) H(15) 3.482 .
H(4) H(16) 2.795 .
H(4) H(18) 2.449 .
H(5) S(1) 3.188 2_555
H(5) N(1) 3.304 .
H(5) C(1) 3.166 2_555
H(5) C(2) 3.400 2_555
H(5) C(3) 3.546 2_555
H(5) C(4) 3.439 2_555
H(5) C(7) 2.071 .
H(5) C(9) 2.820 .
H(5) C(9) 3.499 4_565
H(5) C(15) 3.262 .
H(5) H(4) 2.255 .
H(5) H(4) 3.347 4_565
H(5) H(6) 1.584 .
H(5) H(7) 1.584 .
H(5) H(8) 2.636 .
H(5) H(8) 3.309 4_565
H(5) H(9) 2.965 4_565
H(5) H(10) 3.186 .
H(5) H(16) 2.720 .
H(5) H(18) 2.918 .
H(6) N(1) 2.575 .
H(6) C(5) 3.440 .
H(6) C(6) 3.226 .
H(6) C(7) 2.063 .
H(6) C(7) 3.593 4_565
H(6) C(9) 3.356 .
H(6) C(9) 3.049 4_565
H(6) C(10) 3.468 .
H(6) C(14) 3.468 .
H(6) C(15) 3.241 .
H(6) H(3) 3.217 1_556
H(6) H(4) 2.405 .
H(6) H(4) 3.097 4_565
H(6) H(5) 1.584 .
H(6) H(7) 1.584 .
H(6) H(8) 2.456 4_565
H(6) H(9) 2.936 4_565
H(6) H(10) 3.570 .
H(6) H(13) 2.885 .
H(6) H(15) 2.531 .
H(6) H(16) 2.444 .
H(6) H(18) 3.316 .
H(6) H(18) 3.559 4_565
H(7) N(1) 2.813 .
H(7) C(6) 3.100 .
H(7) C(7) 2.054 .
H(7) C(9) 2.646 .
H(7) C(10) 2.752 .
H(7) C(16) 3.038 4_565
H(7) H(4) 2.800 .
H(7) H(4) 3.168 4_565
H(7) H(5) 1.584 .
H(7) H(6) 1.584 .
H(7) H(8) 2.828 .
H(7) H(9) 3.560 .
H(7) H(10) 2.519 .
H(7) H(11) 2.807 .
H(7) H(13) 2.142 .
H(7) H(18) 2.817 4_565
H(7) H(19) 2.385 4_565
H(7) H(21) 2.949 4_565
H(8) S(1) 3.512 2_555
H(8) N(1) 3.310 .
H(8) C(7) 2.063 .
H(8) C(8) 2.692 .
H(8) C(8) 3.253 4_564
H(8) C(14) 3.588 2_554
H(8) H(4) 2.332 .
H(8) H(5) 2.636 .
H(8) H(5) 3.309 4_564
H(8) H(6) 2.456 4_564
H(8) H(7) 2.828 .
H(8) H(9) 1.584 .
H(8) H(10) 1.584 .
H(8) H(14) 3.554 2_554
H(8) H(15) 2.783 4_564
H(8) H(16) 2.795 4_564
H(8) H(21) 3.340 4_565
H(9) N(1) 2.674 .
H(9) C(1) 3.544 .
H(9) C(2) 3.010 .
H(9) C(5) 3.386 .
H(9) C(6) 3.416 .
H(9) C(7) 2.067 .
H(9) C(8) 3.367 .
H(9) C(8) 3.371 4_564
H(9) C(15) 3.589 4_564
H(9) C(16) 3.540 8_555
H(9) H(1) 2.674 .
H(9) H(4) 2.310 .
H(9) H(5) 2.965 4_564
H(9) H(6) 2.936 4_564
H(9) H(7) 3.560 .
H(9) H(8) 1.584 .
H(9) H(10) 1.584 .
H(9) H(11) 3.407 .
H(9) H(16) 2.809 4_564
H(9) H(20) 2.727 8_555
H(10) N(1) 2.674 .
H(10) C(6) 2.925 .
H(10) C(7) 2.047 .
H(10) C(8) 2.757 .
H(10) C(10) 2.789 .
H(10) C(16) 3.531 4_565
H(10) H(4) 2.801 .
H(10) H(5) 3.186 .
H(10) H(6) 3.570 .
H(10) H(7) 2.519 .
H(10) H(8) 1.584 .
H(10) H(9) 1.584 .
H(10) H(10) 3.445 5_666
H(10) H(11) 2.145 .
H(10) H(11) 3.392 5_666
H(10) H(13) 3.027 .
H(10) H(19) 3.081 4_565
H(10) H(20) 3.302 8_555
H(10) H(21) 3.137 4_565
H(11) N(1) 2.849 .
H(11) C(6) 2.024 .
H(11) C(6) 3.148 3_555
H(11) C(7) 3.136 .
H(11) C(8) 3.409 .
H(11) C(9) 2.950 .
H(11) C(15) 3.528 8_556
H(11) C(16) 3.495 4_565
H(11) H(7) 2.807 .
H(11) H(9) 3.407 .
H(11) H(10) 2.145 .
H(11) H(10) 3.392 5_666
H(11) H(12) 1.584 .
H(11) H(12) 3.403 3_555
H(11) H(13) 1.584 .
H(11) H(14) 3.086 6_556
H(11) H(16) 3.346 8_556
H(11) H(17) 2.977 8_556
H(11) H(19) 2.682 4_565
H(12) N(1) 3.331 .
H(12) C(6) 2.030 .
H(12) C(6) 2.643 3_555
H(12) C(10) 2.766 3_555
H(12) C(11) 2.880 6_556
H(12) C(12) 2.903 8_556
H(12) C(14) 3.039 6_556
H(12) C(15) 3.033 8_556
H(12) H(2) 2.986 1_556
H(12) H(3) 3.467 1_556
H(12) H(11) 1.584 .
H(12) H(11) 3.403 3_555
H(12) H(12) 2.116 3_555
H(12) H(13) 1.584 .
H(12) H(13) 3.404 3_555
H(12) H(14) 2.449 6_556
H(12) H(15) 3.405 8_556
H(12) H(16) 3.143 8_556
H(12) H(17) 2.616 8_556
H(12) H(19) 3.581 4_565
H(13) N(1) 2.804 .
H(13) C(3) 3.590 1_556
H(13) C(4) 3.506 1_556
H(13) C(6) 2.035 .
H(13) C(6) 3.156 3_555
H(13) C(7) 3.115 .
H(13) C(8) 2.787 .
H(13) C(9) 3.582 .
H(13) C(15) 3.442 4_565
H(13) C(16) 3.525 4_565
H(13) H(2) 3.217 1_556
H(13) H(3) 3.065 1_556
H(13) H(6) 2.885 .
H(13) H(7) 2.142 .
H(13) H(10) 3.027 .
H(13) H(11) 1.584 .
H(13) H(12) 1.584 .
H(13) H(12) 3.404 3_555
H(13) H(17) 3.438 4_565
H(13) H(17) 2.818 8_556
H(13) H(18) 2.627 4_565
H(13) H(19) 2.559 4_565
H(14) S(1) 3.383 1_556
H(14) C(10) 3.129 6_456
H(14) C(10) 3.129 8_456
H(14) C(11) 2.037 .
H(14) C(12) 3.025 .
H(14) C(12) 3.025 3_555
H(14) C(15) 3.479 .
H(14) C(15) 3.479 3_555
H(14) H(8) 3.554 2_545
H(14) H(8) 3.554 4_565
H(14) H(11) 3.086 6_456
H(14) H(11) 3.086 8_456
H(14) H(12) 2.449 6_456
H(14) H(12) 2.449 8_456
H(14) H(15) 1.584 .
H(14) H(15) 1.584 3_555
H(14) H(16) 3.094 .
H(14) H(16) 3.094 3_555
H(15) Fe(1) 3.430 .
H(15) S(1) 3.222 1_556
H(15) N(1) 3.317 .
H(15) C(4) 3.221 1_556
H(15) C(5) 3.164 .
H(15) C(8) 3.377 .
H(15) C(11) 2.046 .
H(15) C(12) 2.733 .
H(15) C(12) 3.338 3_555
H(15) C(15) 2.911 .
H(15) H(3) 2.724 1_556
H(15) H(4) 3.482 .
H(15) H(6) 2.531 .
H(15) H(8) 2.783 4_565
H(15) H(12) 3.405 8_456
H(15) H(14) 1.584 .
H(15) H(15) 1.584 3_555
H(15) H(16) 2.285 .
H(15) H(17) 3.508 .
H(15) H(18) 3.588 .
H(16) C(7) 3.304 .
H(16) C(8) 2.895 .
H(16) C(9) 3.222 4_565
H(16) C(11) 2.715 .
H(16) C(12) 2.051 .
H(16) C(13) 3.359 .
H(16) C(14) 2.816 .
H(16) H(4) 2.795 .
H(16) H(5) 2.720 .
H(16) H(6) 2.444 .
H(16) H(8) 2.795 4_565
H(16) H(9) 2.809 4_565
H(16) H(11) 3.346 8_456
H(16) H(12) 3.143 8_456
H(16) H(14) 3.094 .
H(16) H(15) 2.285 .
H(16) H(17) 1.584 .
H(16) H(18) 1.584 .
H(17) C(10) 2.969 8_456
H(17) C(11) 3.136 .
H(17) C(12) 2.047 .
H(17) C(13) 2.933 .
H(17) C(15) 3.146 5_566
H(17) C(16) 3.283 .
H(17) C(16) 3.466 5_566
H(17) H(11) 2.977 8_456
H(17) H(12) 2.616 8_456
H(17) H(13) 3.438 4_564
H(17) H(13) 2.818 8_456
H(17) H(15) 3.508 .
H(17) H(16) 1.584 .
H(17) H(17) 2.389 5_566
H(17) H(18) 1.584 .
H(17) H(18) 3.105 5_566
H(17) H(19) 2.860 .
H(17) H(19) 2.845 5_566
H(17) H(20) 3.511 .
H(17) H(20) 3.287 5_566
H(18) Fe(1) 3.422 .
H(18) C(7) 3.263 .
H(18) C(8) 3.322 .
H(18) C(8) 3.593 4_564
H(18) C(10) 3.547 4_564
H(18) C(11) 3.289 .
H(18) C(12) 2.037 .
H(18) C(13) 2.777 .
H(18) C(16) 3.033 .
H(18) H(4) 2.449 .
H(18) H(5) 2.918 .
H(18) H(6) 3.316 .
H(18) H(6) 3.559 4_564
H(18) H(7) 2.817 4_564
H(18) H(13) 2.627 4_564
H(18) H(15) 3.588 .
H(18) H(16) 1.584 .
H(18) H(17) 1.584 .
H(18) H(17) 3.105 5_566
H(18) H(19) 2.424 .
H(19) C(8) 3.332 4_564
H(19) C(10) 3.048 4_564
H(19) C(12) 2.699 .
H(19) C(13) 2.042 .
H(19) C(13) 3.374 3_555
H(19) C(15) 2.798 .
H(19) H(7) 2.385 4_564
H(19) H(10) 3.081 4_564
H(19) H(11) 2.682 4_564
H(19) H(12) 3.581 4_564
H(19) H(13) 2.559 4_564
H(19) H(17) 2.860 .
H(19) H(17) 2.845 5_566
H(19) H(18) 2.424 .
H(19) H(20) 1.584 .
H(19) H(21) 1.584 .
H(20) C(2) 3.250 6_455
H(20) C(3) 3.333 6_455
H(20) C(9) 3.448 8_455
H(20) C(12) 3.103 .
H(20) C(13) 2.039 .
H(20) C(13) 2.895 3_555
H(20) C(16) 3.188 3_555
H(20) H(1) 2.737 6_455
H(20) H(2) 2.893 6_455
H(20) H(9) 2.727 8_455
H(20) H(10) 3.302 8_455
H(20) H(17) 3.511 .
H(20) H(17) 3.287 5_566
H(20) H(19) 1.584 .
H(20) H(20) 2.929 3_555
H(20) H(21) 1.584 .
H(20) H(21) 3.188 3_555
H(21) Fe(1) 3.444 .
H(21) S(1) 2.871 .
H(21) C(1) 3.467 .
H(21) C(12) 3.297 .
H(21) C(13) 2.050 .
H(21) C(13) 2.823 3_555
H(21) C(16) 3.028 3_555
H(21) H(7) 2.949 4_564
H(21) H(8) 3.340 4_564
H(21) H(10) 3.137 4_564
H(21) H(19) 1.584 .
H(21) H(20) 1.584 .
H(21) H(20) 3.188 3_555
H(21) H(21) 2.614 3_555
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_3
_geom_torsion_site_symmetry_4
C(1) Fe(1) C(5) N(1) 90.61(17) . . .
C(1) Fe(1) C(5) N(1) -90.61(17) . . 3_555
C(1) Fe(1) C(11) C(12) -58.53(9) . . .
C(1) Fe(1) C(11) C(12) 58.53(9) . . 3_555
C(1) Fe(1) C(12) C(11) 169.18(11) . . .
C(1) Fe(1) C(12) C(13) 50.60(13) . . .
C(1) Fe(1) C(12) C(15) -69.50(17) . . .
C(12) Fe(1) C(1) S(1) -50.29(8) . . .
C(12) Fe(1) C(1) C(2) 129.71(8) . . .
C(1) Fe(1) C(12) C(13) -50.60(13) . 3_555 3_555
C(1) Fe(1) C(12) C(15) 69.50(17) . 3_555 3_555
C(1) Fe(1) C(12) C(11) -169.18(11) . 3_555 .
C(12) Fe(1) C(1) S(1) 50.29(8) 3_555 . .
C(12) Fe(1) C(1) C(2) -129.71(8) 3_555 . .
C(1) Fe(1) C(13) C(12) -146.26(7) . . .
C(1) Fe(1) C(13) C(16) -22.75(15) . . .
C(1) Fe(1) C(13) C(13) 96.65(8) . . 3_555
C(13) Fe(1) C(1) S(1) -20.44(4) . . .
C(13) Fe(1) C(1) C(2) 159.56(4) . . .
C(1) Fe(1) C(13) C(12) 146.26(7) . 3_555 3_555
C(1) Fe(1) C(13) C(16) 22.75(15) . 3_555 3_555
C(1) Fe(1) C(13) C(13) -96.65(8) . 3_555 .
C(13) Fe(1) C(1) S(1) 20.44(4) 3_555 . .
C(13) Fe(1) C(1) C(2) -159.56(4) 3_555 . .
C(5) Fe(1) C(11) C(12) 121.47(9) . . .
C(5) Fe(1) C(11) C(12) -121.47(9) . . 3_555
C(11) Fe(1) C(5) N(1) -89.39(17) . . .
C(11) Fe(1) C(5) N(1) 89.39(17) . . 3_555
C(5) Fe(1) C(12) C(11) -68.33(10) . . .
C(5) Fe(1) C(12) C(13) 173.08(8) . . .
C(5) Fe(1) C(12) C(15) 52.99(15) . . .
C(12) Fe(1) C(5) N(1) -54.19(19) . . .
C(12) Fe(1) C(5) N(1) 124.58(16) . . 3_555
C(5) Fe(1) C(12) C(13) -173.08(8) . 3_555 3_555
C(5) Fe(1) C(12) C(15) -52.99(15) . 3_555 3_555
C(5) Fe(1) C(12) C(11) 68.33(10) . 3_555 .
C(12) Fe(1) C(5) N(1) -124.58(16) 3_555 . .
C(12) Fe(1) C(5) N(1) 54.19(19) 3_555 . 3_555
C(5) Fe(1) C(13) C(12) -13.32(16) . . .
C(5) Fe(1) C(13) C(16) 110.19(16) . . .
C(5) Fe(1) C(13) C(13) -130.41(12) . . 3_555
C(13) Fe(1) C(5) N(1) -45.3(2) . . .
C(13) Fe(1) C(5) N(1) 133.47(13) . . 3_555
C(5) Fe(1) C(13) C(12) 13.32(16) . 3_555 3_555
C(5) Fe(1) C(13) C(16) -110.19(16) . 3_555 3_555
C(5) Fe(1) C(13) C(13) 130.41(12) . 3_555 .
C(13) Fe(1) C(5) N(1) -133.47(13) 3_555 . .
C(13) Fe(1) C(5) N(1) 45.3(2) 3_555 . 3_555
C(11) Fe(1) C(12) C(13) -118.59(13) . . .
C(11) Fe(1) C(12) C(15) 121.32(18) . . .
C(12) Fe(1) C(11) C(14) -121.47(9) . . .
C(12) Fe(1) C(11) C(12) 117.06(15) . . 3_555
C(11) Fe(1) C(12) C(13) 118.59(13) . 3_555 3_555
C(11) Fe(1) C(12) C(15) -121.32(18) . 3_555 3_555
C(12) Fe(1) C(11) C(12) -117.06(15) 3_555 . .
C(12) Fe(1) C(11) C(14) 121.47(9) 3_555 . .
C(11) Fe(1) C(13) C(12) 37.10(7) . . .
C(11) Fe(1) C(13) C(16) 160.60(15) . . .
C(11) Fe(1) C(13) C(13) -80.00(8) . . 3_555
C(13) Fe(1) C(11) C(12) -36.82(9) . . .
C(13) Fe(1) C(11) C(14) -158.29(4) . . .
C(13) Fe(1) C(11) C(12) 80.25(10) . . 3_555
C(11) Fe(1) C(13) C(12) -37.10(7) . 3_555 3_555
C(11) Fe(1) C(13) C(16) -160.60(15) . 3_555 3_555
C(11) Fe(1) C(13) C(13) 80.00(8) . 3_555 .
C(13) Fe(1) C(11) C(12) -80.25(10) 3_555 . .
C(13) Fe(1) C(11) C(14) 158.29(4) 3_555 . .
C(13) Fe(1) C(11) C(12) 36.82(9) 3_555 . 3_555
C(12) Fe(1) C(12) C(13) 80.74(9) . 3_555 3_555
C(12) Fe(1) C(12) C(15) -159.16(16) . 3_555 3_555
C(12) Fe(1) C(12) C(11) -37.84(9) . 3_555 .
C(12) Fe(1) C(12) C(11) 37.84(9) 3_555 . .
C(12) Fe(1) C(12) C(13) -80.74(9) 3_555 . .
C(12) Fe(1) C(12) C(15) 159.16(16) 3_555 . .
C(12) Fe(1) C(13) C(16) 123.50(18) . . .
C(12) Fe(1) C(13) C(13) -117.10(12) . . 3_555
C(13) Fe(1) C(12) C(11) 118.59(13) . . .
C(13) Fe(1) C(12) C(15) -120.10(17) . . .
C(12) Fe(1) C(13) C(12) -79.69(9) . 3_555 3_555
C(12) Fe(1) C(13) C(16) 156.80(16) . 3_555 3_555
C(12) Fe(1) C(13) C(13) 37.40(8) . 3_555 .
C(13) Fe(1) C(12) C(11) 80.17(10) 3_555 . .
C(13) Fe(1) C(12) C(13) -38.41(8) 3_555 . .
C(13) Fe(1) C(12) C(15) -158.51(15) 3_555 . .
C(12) Fe(1) C(13) C(12) 79.69(9) 3_555 . .
C(12) Fe(1) C(13) C(16) -156.80(16) 3_555 . .
C(12) Fe(1) C(13) C(13) -37.40(8) 3_555 . 3_555
C(13) Fe(1) C(12) C(13) 38.41(8) . 3_555 3_555
C(13) Fe(1) C(12) C(15) 158.51(15) . 3_555 3_555
C(13) Fe(1) C(12) C(11) -80.17(10) . 3_555 .
C(12) Fe(1) C(13) C(16) -123.50(18) 3_555 3_555 3_555
C(12) Fe(1) C(13) C(13) 117.10(12) 3_555 3_555 .
C(13) Fe(1) C(12) C(15) 120.10(17) 3_555 3_555 3_555
C(13) Fe(1) C(12) C(11) -118.59(13) 3_555 3_555 .
C(13) Fe(1) C(13) C(12) -117.10(12) . 3_555 3_555
C(13) Fe(1) C(13) C(16) 119.40(17) . 3_555 3_555
C(13) Fe(1) C(13) C(12) 117.10(12) 3_555 . .
C(13) Fe(1) C(13) C(16) -119.40(17) 3_555 . .
C(5) N(1) C(6) C(10) -175.32(16) . . .
C(5) N(1) C(6) C(6) 0.08(18) . . 3_555
C(6) N(1) C(5) Fe(1) 178.88(13) . . .
C(6) N(1) C(5) N(1) -0.13(19) . . 3_555
C(5) N(1) C(7) C(8) 120.60(16) . . .
C(5) N(1) C(7) C(9) -111.93(17) . . .
C(7) N(1) C(5) Fe(1) -4.6(2) . . .
C(7) N(1) C(5) N(1) 176.43(13) . . 3_555
C(6) N(1) C(7) C(8) -63.40(19) . . .
C(6) N(1) C(7) C(9) 64.08(19) . . .
C(7) N(1) C(6) C(10) 8.3(2) . . .
C(7) N(1) C(6) C(6) -176.27(14) . . 3_555
N(1) C(6) C(6) C(10) -175.28(15) . 3_555 3_555
C(10) C(6) C(6) N(1) 175.28(15) . 3_555 3_555
Fe(1) C(11) C(12) C(13) 59.92(11) . . .
Fe(1) C(11) C(12) C(15) -123.23(16) . . .
Fe(1) C(11) C(12) C(13) -59.92(11) . 3_555 3_555
Fe(1) C(11) C(12) C(15) 123.23(16) . 3_555 3_555
C(12) C(11) C(12) Fe(1) 63.33(13) . 3_555 .
C(12) C(11) C(12) C(13) 3.4(2) . 3_555 3_555
C(12) C(11) C(12) C(15) -173.43(15) . 3_555 3_555
C(12) C(11) C(12) Fe(1) -63.33(13) 3_555 . .
C(12) C(11) C(12) C(13) -3.4(2) 3_555 . .
C(12) C(11) C(12) C(15) 173.43(15) 3_555 . .
C(14) C(11) C(12) Fe(1) 119.7(2) . . .
C(14) C(11) C(12) C(13) 179.62(19) . . .
C(14) C(11) C(12) C(15) -3.5(3) . . .
C(14) C(11) C(12) Fe(1) -119.7(2) . 3_555 .
C(14) C(11) C(12) C(13) -179.62(19) . 3_555 3_555
C(14) C(11) C(12) C(15) 3.5(3) . 3_555 3_555
Fe(1) C(12) C(13) C(16) -128.16(15) . . .
Fe(1) C(12) C(13) C(13) 62.02(9) . . 3_555
C(11) C(12) C(13) Fe(1) -59.93(12) . . .
C(11) C(12) C(13) C(16) 171.91(15) . . .
C(11) C(12) C(13) C(13) 2.10(18) . . 3_555
C(15) C(12) C(13) Fe(1) 123.19(15) . . .
C(15) C(12) C(13) C(16) -5.0(2) . . .
C(15) C(12) C(13) C(13) -174.79(14) . . 3_555
Fe(1) C(13) C(13) C(12) 63.16(10) . 3_555 3_555
Fe(1) C(13) C(13) C(16) -126.76(14) . 3_555 3_555
C(12) C(13) C(13) Fe(1) -63.16(10) . 3_555 .
C(12) C(13) C(13) C(16) 170.07(13) . 3_555 3_555
C(16) C(13) C(13) Fe(1) 126.76(14) . 3_555 .
C(16) C(13) C(13) C(12) -170.07(13) . 3_555 3_555
