#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005437.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_7005437
loop_
_publ_author_name
'Schmiege, Benjamin M.'
'Carney, Michael J.'
'Small, Brooke L.'
'Gerlach, Deidra L.'
'Halfen, Jason A.'
_publ_section_title
;
 Alternatives to pyridinediimine ligands: syntheses and structures of
 metal complexes supported by donor-modified alpha-diimine ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2547
_journal_page_last               2562
_journal_paper_doi               10.1039/b702197f
_journal_year                    2007
_chemical_formula_sum            'C28 H25 Cl2 Fe N3 S'
_chemical_formula_weight         562.32
_chemical_name_common            040029
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   38.587(6)
_cell_length_b                   38.587(6)
_cell_length_c                   10.062(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.52
_cell_measurement_theta_min      8.92
_cell_volume                     12975(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius MACH3S'
_diffrn_measurement_method       'Omega 2-theta 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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5914
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.11
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.7400
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. Acta Cryst. 1968, A24, 351'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5220
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.0820
_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)+(0.1154P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2550
_reflns_number_gt                2587
_reflns_number_total             5649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702197f.txt
_cod_data_source_block           (1a)FeCl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7005437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.37826(3) 0.10654(3) 0.05451(11) 0.0453(3) Uani 1 1 d . . .
Cl1 Cl 0.42594(7) 0.12123(7) 0.2118(2) 0.0650(6) Uani 1 1 d . . .
Cl2 Cl 0.38015(6) 0.06715(6) -0.11352(19) 0.0556(6) Uani 1 1 d . . .
S1 S 0.45436(8) 0.24727(8) 0.0882(3) 0.0800(8) Uani 1 1 d . . .
N1 N 0.33292(18) 0.11787(18) -0.0045(6) 0.0452(15) Uani 1 1 d . . .
N2 N 0.41015(19) 0.16471(18) -0.0504(6) 0.0478(16) Uani 1 1 d . . .
N3 N 0.32466(19) 0.06177(17) 0.1649(6) 0.0458(15) Uani 1 1 d . . .
C1 C 0.3210(3) 0.1670(2) -0.1377(8) 0.050(2) Uani 1 1 d . . .
C2 C 0.2825(3) 0.1586(3) -0.1430(9) 0.060(2) Uani 1 1 d . . .
H2A H 0.2627 0.1366 -0.0976 0.072 Uiso 1 1 calc R . .
C3 C 0.2727(4) 0.1827(3) -0.2158(10) 0.081(3) Uani 1 1 d . . .
H3A H 0.2461 0.1764 -0.2200 0.097 Uiso 1 1 calc R . .
C4 C 0.3011(4) 0.2156(3) -0.2820(9) 0.071(3) Uani 1 1 d . . .
H4A H 0.2934 0.2313 -0.3301 0.085 Uiso 1 1 calc R . .
C5 C 0.3410(3) 0.2261(3) -0.2789(7) 0.060(2) Uani 1 1 d . . .
C6 C 0.3744(4) 0.2595(3) -0.3366(9) 0.076(3) Uani 1 1 d . . .
H6A H 0.3700 0.2770 -0.3881 0.092 Uiso 1 1 calc R . .
C7 C 0.4129(4) 0.2673(3) -0.3199(9) 0.077(3) Uani 1 1 d . . .
H7A H 0.4338 0.2900 -0.3585 0.093 Uiso 1 1 calc R . .
C8 C 0.4217(3) 0.2412(3) -0.2445(8) 0.062(2) Uani 1 1 d . . .
H8A H 0.4477 0.2460 -0.2360 0.075 Uiso 1 1 calc R . .
C9 C 0.3898(3) 0.2085(2) -0.1846(7) 0.055(2) Uani 1 1 d . . .
C10 C 0.3507(3) 0.2015(2) -0.2023(7) 0.049(2) Uani 1 1 d . . .
C11 C 0.3431(2) 0.1494(2) -0.0735(7) 0.0421(18) Uani 1 1 d . . .
C12 C 0.3858(2) 0.1753(2) -0.1000(7) 0.0440(18) Uani 1 1 d . . .
C13 C 0.2917(2) 0.0891(2) 0.0276(8) 0.052(2) Uani 1 1 d . . .
H13A H 0.2750 0.0832 -0.0507 0.062 Uiso 1 1 calc R . .
H13B H 0.2818 0.0998 0.0955 0.062 Uiso 1 1 calc R . .
C14 C 0.2904(2) 0.0515(2) 0.0775(8) 0.050(2) Uani 1 1 d . . .
H14A H 0.2657 0.0354 0.1259 0.060 Uiso 1 1 calc R . .
H14B H 0.2909 0.0360 0.0026 0.060 Uiso 1 1 calc R . .
C15 C 0.3268(3) 0.0252(2) 0.1912(8) 0.065(2) Uani 1 1 d . . .
H15A H 0.3033 0.0063 0.2390 0.097 Uiso 1 1 calc R . .
H15B H 0.3501 0.0319 0.2433 0.097 Uiso 1 1 calc R . .
H15C H 0.3282 0.0136 0.1085 0.097 Uiso 1 1 calc R . .
C16 C 0.3199(3) 0.0779(3) 0.2923(8) 0.073(3) Uani 1 1 d . . .
H16A H 0.2965 0.0578 0.3371 0.110 Uiso 1 1 calc R . .
H16B H 0.3172 0.1009 0.2758 0.110 Uiso 1 1 calc R . .
H16C H 0.3430 0.0854 0.3469 0.110 Uiso 1 1 calc R . .
C17 C 0.4518(2) 0.1872(2) -0.0686(8) 0.051(2) Uani 1 1 d . . .
C18 C 0.4759(3) 0.2239(3) -0.0076(9) 0.064(2) Uani 1 1 d . . .
C19 C 0.5171(3) 0.2439(3) -0.0239(11) 0.082(3) Uani 1 1 d . . .
H19A H 0.5335 0.2684 0.0166 0.098 Uiso 1 1 calc R . .
C20 C 0.5333(3) 0.2253(4) -0.1049(11) 0.087(3) Uani 1 1 d . . .
H20A H 0.5608 0.2381 -0.1174 0.105 Uiso 1 1 calc R . .
C21 C 0.5100(3) 0.1898(3) -0.1641(10) 0.082(3) Uani 1 1 d . . .
H21A H 0.5214 0.1785 -0.2173 0.098 Uiso 1 1 calc R . .
C22 C 0.4696(3) 0.1705(3) -0.1457(9) 0.064(2) Uani 1 1 d . . .
H22A H 0.4537 0.1457 -0.1855 0.076 Uiso 1 1 calc R . .
C23 C 0.4783(3) 0.2547(3) 0.2483(9) 0.067(3) Uani 1 1 d . . .
C24 C 0.4872(3) 0.2271(3) 0.3025(12) 0.091(3) Uani 1 1 d . . .
H24A H 0.4829 0.2048 0.2542 0.110 Uiso 1 1 calc R . .
C25 C 0.5025(4) 0.2334(4) 0.4291(14) 0.114(4) Uani 1 1 d . . .
H25A H 0.5094 0.2154 0.4649 0.137 Uiso 1 1 calc R . .
C26 C 0.5077(4) 0.2647(4) 0.5022(14) 0.119(5) Uani 1 1 d . . .
H26A H 0.5171 0.2678 0.5891 0.143 Uiso 1 1 calc R . .
C27 C 0.4991(4) 0.2920(4) 0.4474(14) 0.108(4) Uani 1 1 d . . .
H27A H 0.5036 0.3142 0.4970 0.129 Uiso 1 1 calc R . .
C28 C 0.4838(3) 0.2873(3) 0.3204(11) 0.077(3) Uani 1 1 d . . .
H28A H 0.4775 0.3057 0.2847 0.092 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 Fe1 N2 75.6(2) . . ?
N1 Fe1 N3 75.7(2) . . ?
N2 Fe1 N3 149.0(2) . . ?
N1 Fe1 Cl1 143.45(18) . . ?
N2 Fe1 Cl1 96.26(17) . . ?
N3 Fe1 Cl1 99.72(17) . . ?
N1 Fe1 Cl2 103.65(17) . . ?
N2 Fe1 Cl2 97.71(17) . . ?
N3 Fe1 Cl2 100.30(16) . . ?
Cl1 Fe1 Cl2 112.80(9) . . ?
C18 S1 C23 103.4(4) . . ?
C11 N1 C13 123.1(6) . . ?
C11 N1 Fe1 117.5(5) . . ?
C13 N1 Fe1 119.2(5) . . ?
C12 N2 C17 122.7(6) . . ?
C12 N2 Fe1 112.3(5) . . ?
C17 N2 Fe1 124.9(5) . . ?
C14 N3 C16 110.4(6) . . ?
C14 N3 C15 108.8(6) . . ?
C16 N3 C15 108.9(6) . . ?
C14 N3 Fe1 105.9(4) . . ?
C16 N3 Fe1 111.8(5) . . ?
C15 N3 Fe1 111.0(5) . . ?
C2 C1 C10 118.8(8) . . ?
C2 C1 C11 136.4(8) . . ?
C10 C1 C11 104.7(7) . . ?
C1 C2 C3 119.9(10) . . ?
C4 C3 C2 121.6(10) . . ?
C3 C4 C5 121.3(9) . . ?
C4 C5 C10 116.5(9) . . ?
C4 C5 C6 129.2(9) . . ?
C10 C5 C6 114.3(9) . . ?
C7 C6 C5 122.8(9) . . ?
C6 C7 C8 121.5(10) . . ?
C9 C8 C7 117.3(9) . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 C12 134.4(9) . . ?
C10 C9 C12 105.6(7) . . ?
C9 C10 C1 114.2(7) . . ?
C9 C10 C5 124.1(9) . . ?
C1 C10 C5 121.7(8) . . ?
N1 C11 C12 116.9(7) . . ?
N1 C11 C1 134.5(8) . . ?
C12 C11 C1 108.6(6) . . ?
N2 C12 C11 117.5(6) . . ?
N2 C12 C9 135.6(8) . . ?
C11 C12 C9 106.9(7) . . ?
N1 C13 C14 107.9(6) . . ?
N3 C14 C13 110.3(6) . . ?
C18 C17 C22 119.0(8) . . ?
C18 C17 N2 123.4(7) . . ?
C22 C17 N2 117.6(7) . . ?
C19 C18 C17 120.8(8) . . ?
C19 C18 S1 118.6(7) . . ?
C17 C18 S1 120.6(7) . . ?
C18 C19 C20 117.3(10) . . ?
C21 C20 C19 122.0(10) . . ?
C20 C21 C22 119.8(10) . . ?
C21 C22 C17 121.1(9) . . ?
C28 C23 C24 120.8(10) . . ?
C28 C23 S1 116.6(8) . . ?
C24 C23 S1 122.3(7) . . ?
C25 C24 C23 118.8(10) . . ?
C26 C25 C24 121.7(12) . . ?
C25 C26 C27 119.1(13) . . ?
C26 C27 C28 121.7(12) . . ?
C23 C28 C27 117.9(11) . . ?
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 N1 2.090(6) . ?
Fe1 N2 2.215(6) . ?
Fe1 N3 2.219(6) . ?
Fe1 Cl1 2.273(2) . ?
Fe1 Cl2 2.299(2) . ?
S1 C18 1.784(9) . ?
S1 C23 1.807(10) . ?
N1 C11 1.281(9) . ?
N1 C13 1.449(9) . ?
N2 C12 1.298(9) . ?
N2 C17 1.406(10) . ?
N3 C14 1.469(9) . ?
N3 C16 1.475(10) . ?
N3 C15 1.477(9) . ?
C1 C2 1.355(11) . ?
C1 C10 1.408(11) . ?
C1 C11 1.476(10) . ?
C2 C3 1.376(12) . ?
C3 C4 1.365(14) . ?
C4 C5 1.382(13) . ?
C5 C10 1.411(11) . ?
C5 C6 1.413(14) . ?
C6 C7 1.374(14) . ?
C7 C8 1.429(12) . ?
C8 C9 1.383(11) . ?
C9 C10 1.406(11) . ?
C9 C12 1.481(10) . ?
C11 C12 1.462(10) . ?
C13 C14 1.509(10) . ?
C17 C18 1.389(11) . ?
C17 C22 1.391(11) . ?
C18 C19 1.386(12) . ?
C19 C20 1.418(13) . ?
C20 C21 1.344(14) . ?
C21 C22 1.363(12) . ?
C23 C28 1.376(12) . ?
C23 C24 1.383(13) . ?
C24 C25 1.373(15) . ?
C25 C26 1.341(15) . ?
C26 C27 1.369(16) . ?
C27 C28 1.381(15) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C11 2.9(5) . . . . ?
N3 Fe1 N1 C11 171.0(6) . . . . ?
Cl1 Fe1 N1 C11 83.9(6) . . . . ?
Cl2 Fe1 N1 C11 -91.7(5) . . . . ?
N2 Fe1 N1 C13 179.7(6) . . . . ?
N3 Fe1 N1 C13 -12.3(5) . . . . ?
Cl1 Fe1 N1 C13 -99.4(6) . . . . ?
Cl2 Fe1 N1 C13 85.1(5) . . . . ?
N1 Fe1 N2 C12 -3.3(5) . . . . ?
N3 Fe1 N2 C12 -26.2(8) . . . . ?
Cl1 Fe1 N2 C12 -147.0(5) . . . . ?
Cl2 Fe1 N2 C12 98.9(5) . . . . ?
N1 Fe1 N2 C17 179.7(6) . . . . ?
N3 Fe1 N2 C17 156.8(6) . . . . ?
Cl1 Fe1 N2 C17 36.0(6) . . . . ?
Cl2 Fe1 N2 C17 -78.1(6) . . . . ?
N1 Fe1 N3 C14 33.0(4) . . . . ?
N2 Fe1 N3 C14 55.9(6) . . . . ?
Cl1 Fe1 N3 C14 175.9(4) . . . . ?
Cl2 Fe1 N3 C14 -68.6(4) . . . . ?
N1 Fe1 N3 C16 -87.3(5) . . . . ?
N2 Fe1 N3 C16 -64.4(7) . . . . ?
Cl1 Fe1 N3 C16 55.6(5) . . . . ?
Cl2 Fe1 N3 C16 171.1(5) . . . . ?
N1 Fe1 N3 C15 150.9(5) . . . . ?
N2 Fe1 N3 C15 173.8(5) . . . . ?
Cl1 Fe1 N3 C15 -66.2(5) . . . . ?
Cl2 Fe1 N3 C15 49.3(5) . . . . ?
C10 C1 C2 C3 3.0(12) . . . . ?
C11 C1 C2 C3 179.8(9) . . . . ?
C1 C2 C3 C4 -1.1(14) . . . . ?
C2 C3 C4 C5 0.1(14) . . . . ?
C3 C4 C5 C10 -1.1(12) . . . . ?
C3 C4 C5 C6 -177.5(9) . . . . ?
C4 C5 C6 C7 176.7(9) . . . . ?
C10 C5 C6 C7 0.2(12) . . . . ?
C5 C6 C7 C8 1.4(14) . . . . ?
C6 C7 C8 C9 -2.4(13) . . . . ?
C7 C8 C9 C10 1.7(11) . . . . ?
C7 C8 C9 C12 -179.7(8) . . . . ?
C8 C9 C10 C1 179.1(7) . . . . ?
C12 C9 C10 C1 0.1(9) . . . . ?
C8 C9 C10 C5 -0.1(12) . . . . ?
C12 C9 C10 C5 -179.1(7) . . . . ?
C2 C1 C10 C9 176.7(7) . . . . ?
C11 C1 C10 C9 -1.0(9) . . . . ?
C2 C1 C10 C5 -4.0(11) . . . . ?
C11 C1 C10 C5 178.2(6) . . . . ?
C4 C5 C10 C9 -177.8(7) . . . . ?
C6 C5 C10 C9 -0.9(11) . . . . ?
C4 C5 C10 C1 3.0(11) . . . . ?
C6 C5 C10 C1 180.0(7) . . . . ?
C13 N1 C11 C12 -178.8(6) . . . . ?
Fe1 N1 C11 C12 -2.2(8) . . . . ?
C13 N1 C11 C1 0.4(13) . . . . ?
Fe1 N1 C11 C1 177.0(7) . . . . ?
C2 C1 C11 N1 5.1(16) . . . . ?
C10 C1 C11 N1 -177.8(8) . . . . ?
C2 C1 C11 C12 -175.6(9) . . . . ?
C10 C1 C11 C12 1.5(8) . . . . ?
C17 N2 C12 C11 -179.7(7) . . . . ?
Fe1 N2 C12 C11 3.3(8) . . . . ?
C17 N2 C12 C9 1.9(13) . . . . ?
Fe1 N2 C12 C9 -175.1(7) . . . . ?
N1 C11 C12 N2 -0.9(10) . . . . ?
C1 C11 C12 N2 179.7(6) . . . . ?
N1 C11 C12 C9 177.9(6) . . . . ?
C1 C11 C12 C9 -1.5(8) . . . . ?
C8 C9 C12 N2 0.6(16) . . . . ?
C10 C9 C12 N2 179.4(8) . . . . ?
C8 C9 C12 C11 -177.9(8) . . . . ?
C10 C9 C12 C11 0.9(8) . . . . ?
C11 N1 C13 C14 165.5(7) . . . . ?
Fe1 N1 C13 C14 -11.0(8) . . . . ?
C16 N3 C14 C13 71.1(8) . . . . ?
C15 N3 C14 C13 -169.4(7) . . . . ?
Fe1 N3 C14 C13 -50.0(7) . . . . ?
N1 C13 C14 N3 40.9(8) . . . . ?
C12 N2 C17 C18 71.3(11) . . . . ?
Fe1 N2 C17 C18 -112.1(8) . . . . ?
C12 N2 C17 C22 -112.5(9) . . . . ?
Fe1 N2 C17 C22 64.2(9) . . . . ?
C22 C17 C18 C19 0.5(14) . . . . ?
N2 C17 C18 C19 176.7(8) . . . . ?
C22 C17 C18 S1 178.1(6) . . . . ?
N2 C17 C18 S1 -5.7(12) . . . . ?
C23 S1 C18 C19 -58.5(9) . . . . ?
C23 S1 C18 C17 123.8(8) . . . . ?
C17 C18 C19 C20 0.1(15) . . . . ?
S1 C18 C19 C20 -177.6(8) . . . . ?
C18 C19 C20 C21 0.0(17) . . . . ?
C19 C20 C21 C22 -0.6(17) . . . . ?
C20 C21 C22 C17 1.2(15) . . . . ?
C18 C17 C22 C21 -1.2(13) . . . . ?
N2 C17 C22 C21 -177.6(8) . . . . ?
C18 S1 C23 C28 149.1(8) . . . . ?
C18 S1 C23 C24 -37.0(10) . . . . ?
C28 C23 C24 C25 -1.2(17) . . . . ?
S1 C23 C24 C25 -174.9(10) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C24 C23 C28 C27 0.9(16) . . . . ?
S1 C23 C28 C27 174.9(8) . . . . ?
C26 C27 C28 C23 -1.4(19) . . . . ?
