#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:27:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180394 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/63/7206317.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_7206317
loop_
_publ_author_name
'Kara, Hulya'
'Adams, Christopher J.'
'Schwarz, Björn'
'Orpen, A. Guy'
_publ_section_title
;
 The use of [Fe(dithiooxalate)2(NO)]2− as a tecton in crystal
 engineering
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5082
_journal_paper_doi               10.1039/c1ce05309d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C14 H20 Fe N5 O7 S4'
_chemical_formula_weight         554.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 95.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.464(3)
_cell_length_b                   12.053(2)
_cell_length_c                   14.304(3)
_cell_measurement_reflns_used    2154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.449
_cell_measurement_theta_min      2.27
_cell_volume                     2309.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SHELXTL (Bruker, 2002)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16036
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0358P)²+1.1655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                4945
_reflns_number_total             5306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05309d.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2309.8(8)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7206317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16366(12) 0.55804(13) 0.85367(11) 0.0150(3) Uani 1 1 d . . .
C2 C 0.15596(12) 0.50812(13) 0.95181(11) 0.0159(3) Uani 1 1 d . . .
C3 C 0.35137(11) 0.91860(12) 1.13508(11) 0.0139(3) Uani 1 1 d . . .
C4 C 0.35899(12) 0.97126(13) 1.03810(11) 0.0157(3) Uani 1 1 d . . .
C5 C 1.12991(17) 1.04677(16) 0.13091(17) 0.0359(5) Uani 1 1 d . . .
H5A H 1.0975 1.0503 0.0666 0.054 Uiso 1 1 calc R . .
H5B H 1.1567 0.9720 0.1434 0.054 Uiso 1 1 calc R . .
H5C H 1.1845 1.1009 0.1384 0.054 Uiso 1 1 calc R . .
C6 C 1.05606(12) 1.07256(13) 0.19788(12) 0.0173(3) Uani 1 1 d . . .
C7 C 1.0000 1.00270(18) 0.2500 0.0147(4) Uani 1 2 d S . .
C8 C 1.0000 0.88059(17) 0.2500 0.0142(4) Uani 1 2 d S . .
C9 C 0.92938(12) 0.81126(12) 0.20151(11) 0.0155(3) Uani 1 1 d . . .
C10 C 0.83756(13) 0.83843(14) 0.13919(13) 0.0212(3) Uani 1 1 d . . .
H10A H 0.8342 0.7916 0.0830 0.032 Uiso 1 1 calc R . .
H10B H 0.8392 0.9167 0.1207 0.032 Uiso 1 1 calc R . .
H10C H 0.7787 0.8249 0.1728 0.032 Uiso 1 1 calc R . .
C11 C 0.59206(14) 0.53050(15) 0.10091(13) 0.0244(4) Uani 1 1 d . . .
H11A H 0.5547 0.5634 0.0455 0.037 Uiso 1 1 calc R . .
H11B H 0.5972 0.4502 0.0921 0.037 Uiso 1 1 calc R . .
H11C H 0.6591 0.5629 0.1095 0.037 Uiso 1 1 calc R . .
C12 C 0.53930(11) 0.55330(12) 0.18515(11) 0.0144(3) Uani 1 1 d . . .
C13 C 0.5000 0.48320(17) 0.2500 0.0132(4) Uani 1 2 d S . .
C14 C 0.5000 0.36100(17) 0.2500 0.0139(4) Uani 1 2 d S . .
C15 C 0.43557(12) 0.29134(13) 0.19425(11) 0.0149(3) Uani 1 1 d . . .
C16 C 0.35007(13) 0.31831(14) 0.12344(12) 0.0201(3) Uani 1 1 d . . .
H16A H 0.3553 0.2744 0.0664 0.030 Uiso 1 1 calc R . .
H16B H 0.3516 0.3975 0.1080 0.030 Uiso 1 1 calc R . .
H16C H 0.2872 0.3008 0.1493 0.030 Uiso 1 1 calc R . .
Fe1 Fe 0.223409(16) 0.756844(17) 0.994172(15) 0.01166(7) Uani 1 1 d . . .
H6A H 0.4066(14) 0.1115(17) 0.8263(15) 0.014 Uiso 1 1 d . . .
H7A H 0.0800(14) 0.6251(16) 0.5809(16) 0.014 Uiso 1 1 d . . .
H6B H 0.4191(14) 0.1293(16) 0.9176(16) 0.014 Uiso 1 1 d . . .
H7B H 0.0914(15) 0.5895(17) 0.6676(15) 0.014 Uiso 1 1 d . . .
N1 N 0.10705(10) 0.80551(12) 0.99881(10) 0.0196(3) Uani 1 1 d . . .
N2 N 1.03368(10) 1.17696(11) 0.21844(10) 0.0161(3) Uani 1 1 d . . .
H2 H 1.0591 1.2365 0.1944 0.019 Uiso 1 1 calc R . .
N3 N 0.95752(10) 0.70671(11) 0.22104(10) 0.0171(3) Uani 1 1 d . . .
H3 H 0.9254 0.6471 0.1993 0.020 Uiso 1 1 calc R . .
N4 N 0.52357(10) 0.65796(11) 0.21089(10) 0.0161(3) Uani 1 1 d . . .
H4 H 0.5414 0.7175 0.1811 0.019 Uiso 1 1 calc R . .
N5 N 0.46151(10) 0.18686(11) 0.21628(10) 0.0166(3) Uani 1 1 d . . .
H5 H 0.4327 0.1272 0.1906 0.020 Uiso 1 1 calc R . .
O1 O 0.13416(9) 0.50078(9) 0.78550(8) 0.0198(3) Uani 1 1 d . . .
O2 O 0.12267(10) 0.41334(10) 0.95511(9) 0.0230(3) Uani 1 1 d . . .
O3 O 0.38411(9) 0.97278(9) 1.20442(8) 0.0179(2) Uani 1 1 d . . .
O4 O 0.39620(10) 1.06427(9) 1.03773(8) 0.0221(3) Uani 1 1 d . . .
O5 O 0.02307(10) 0.81255(14) 1.01209(12) 0.0408(4) Uani 1 1 d . . .
O6 O 0.42516(10) 0.15456(10) 0.86608(9) 0.0218(3) Uani 1 1 d . . .
O7 O 0.06419(11) 0.63325(10) 0.63336(9) 0.0228(3) Uani 1 1 d . . .
S1 S 0.21732(3) 0.68664(3) 0.84673(3) 0.01624(9) Uani 1 1 d . . .
S2 S 0.19821(3) 0.58502(3) 1.04883(3) 0.01862(10) Uani 1 1 d . . .
S3 S 0.29739(3) 0.79009(3) 1.14055(3) 0.01529(9) Uani 1 1 d . . .
S4 S 0.31689(3) 0.89665(3) 0.93970(3) 0.01869(10) 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
_geom_angle_publ_flag
O1 C1 C2 117.30(14) . . ?
O1 C1 S1 124.48(13) . . ?
C2 C1 S1 118.16(11) . . ?
O2 C2 C1 117.09(14) . . ?
O2 C2 S2 124.26(13) . . ?
C1 C2 S2 118.60(11) . . ?
O3 C3 C4 117.19(13) . . ?
O3 C3 S3 124.13(12) . . ?
C4 C3 S3 118.68(11) . . ?
O4 C4 C3 116.37(14) . . ?
O4 C4 S4 125.15(13) . . ?
C3 C4 S4 118.48(11) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 107.80(14) . . ?
N2 C6 C5 121.45(15) . . ?
C7 C6 C5 130.74(15) . . ?
C6 C7 C6 105.74(19) 2_755 . ?
C6 C7 C8 127.13(10) 2_755 . ?
C6 C7 C8 127.13(10) . . ?
C9 C8 C9 106.55(19) . 2_755 ?
C9 C8 C7 126.72(9) . . ?
C9 C8 C7 126.72(9) 2_755 . ?
N3 C9 C8 107.15(15) . . ?
N3 C9 C10 122.29(14) . . ?
C8 C9 C10 130.56(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 107.88(14) . . ?
N4 C12 C11 120.01(14) . . ?
C13 C12 C11 132.11(15) . . ?
C12 C13 C12 105.57(19) 2_655 . ?
C12 C13 C14 127.22(9) 2_655 . ?
C12 C13 C14 127.22(9) . . ?
C15 C14 C15 106.22(19) . 2_655 ?
C15 C14 C13 126.89(10) . . ?
C15 C14 C13 126.89(10) 2_655 . ?
N5 C15 C14 107.36(15) . . ?
N5 C15 C16 122.12(14) . . ?
C14 C15 C16 130.51(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 Fe1 S2 97.72(5) . . ?
N1 Fe1 S3 103.20(6) . . ?
S2 Fe1 S3 84.793(18) . . ?
N1 Fe1 S1 102.65(6) . . ?
S2 Fe1 S1 89.25(2) . . ?
S3 Fe1 S1 154.02(2) . . ?
N1 Fe1 S4 107.64(5) . . ?
S2 Fe1 S4 154.63(2) . . ?
S3 Fe1 S4 88.74(2) . . ?
S1 Fe1 S4 85.90(2) . . ?
O5 N1 Fe1 162.39(15) . . ?
C6 N2 N2 109.33(9) . 2_755 ?
C6 N2 H2 125.3 . . ?
N2 N2 H2 125.3 2_755 . ?
C9 N3 N3 109.57(9) . 2_755 ?
C9 N3 H3 125.2 . . ?
N3 N3 H3 125.2 2_755 . ?
C12 N4 N4 109.33(9) . 2_655 ?
C12 N4 H4 125.3 . . ?
N4 N4 H4 125.3 2_655 . ?
C15 N5 N5 109.53(9) . 2_655 ?
C15 N5 H5 125.2 . . ?
N5 N5 H5 125.2 2_655 . ?
H6A O6 H6B 111(2) . . ?
H7A O7 H7B 110(2) . . ?
C1 S1 Fe1 105.06(6) . . ?
C2 S2 Fe1 105.36(6) . . ?
C3 S3 Fe1 105.50(6) . . ?
C4 S4 Fe1 104.75(6) . . ?
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
C1 O1 1.2281(19) . ?
C1 C2 1.540(2) . ?
C1 S1 1.7172(16) . ?
C2 O2 1.2298(19) . ?
C2 S2 1.7183(17) . ?
C3 O3 1.2321(19) . ?
C3 C4 1.538(2) . ?
C3 S3 1.7160(16) . ?
C4 O4 1.2282(19) . ?
C4 S4 1.7186(17) . ?
C5 C6 1.480(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.333(2) . ?
C6 C7 1.395(2) . ?
C7 C6 1.395(2) 2_755 ?
C7 C8 1.472(3) . ?
C8 C9 1.398(2) . ?
C8 C9 1.398(2) 2_755 ?
C9 N3 1.337(2) . ?
C9 C10 1.487(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.484(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.337(2) . ?
C12 C13 1.397(2) . ?
C13 C12 1.397(2) 2_655 ?
C13 C14 1.473(3) . ?
C14 C15 1.399(2) . ?
C14 C15 1.399(2) 2_655 ?
C15 N5 1.336(2) . ?
C15 C16 1.492(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Fe1 N1 1.6803(15) . ?
Fe1 S2 2.2512(6) . ?
Fe1 S3 2.2636(7) . ?
Fe1 S1 2.2664(6) . ?
Fe1 S4 2.2857(6) . ?
N1 O5 1.168(2) . ?
N2 N2 1.342(3) 2_755 ?
N2 H2 0.8800 . ?
N3 N3 1.344(3) 2_755 ?
N3 H3 0.8800 . ?
N4 N4 1.340(3) 2_655 ?
N4 H4 0.8800 . ?
N5 N5 1.344(3) 2_655 ?
N5 H5 0.8800 . ?
O6 H6A 0.79(2) . ?
O6 H6B 0.81(2) . ?
O7 H7A 0.81(2) . ?
O7 H7B 0.78(2) . ?
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
O1 C1 C2 O2 1.5(2) . . . . ?
S1 C1 C2 O2 -175.85(13) . . . . ?
O1 C1 C2 S2 179.05(12) . . . . ?
S1 C1 C2 S2 1.73(18) . . . . ?
O3 C3 C4 O4 -0.9(2) . . . . ?
S3 C3 C4 O4 178.47(12) . . . . ?
O3 C3 C4 S4 178.42(12) . . . . ?
S3 C3 C4 S4 -2.21(18) . . . . ?
N2 C6 C7 C6 -0.11(8) . . . 2_755 ?
C5 C6 C7 C6 179.2(2) . . . 2_755 ?
N2 C6 C7 C8 179.89(8) . . . . ?
C5 C6 C7 C8 -0.8(2) . . . . ?
C6 C7 C8 C9 79.88(12) 2_755 . . . ?
C6 C7 C8 C9 -100.12(12) . . . . ?
C6 C7 C8 C9 -100.12(12) 2_755 . . 2_755 ?
C6 C7 C8 C9 79.88(12) . . . 2_755 ?
C9 C8 C9 N3 0.11(8) 2_755 . . . ?
C7 C8 C9 N3 -179.89(8) . . . . ?
C9 C8 C9 C10 179.6(2) 2_755 . . . ?
C7 C8 C9 C10 -0.4(2) . . . . ?
N4 C12 C13 C12 -0.07(8) . . . 2_655 ?
C11 C12 C13 C12 179.0(2) . . . 2_655 ?
N4 C12 C13 C14 179.93(8) . . . . ?
C11 C12 C13 C14 -1.0(2) . . . . ?
C12 C13 C14 C15 101.26(12) 2_655 . . . ?
C12 C13 C14 C15 -78.74(12) . . . . ?
C12 C13 C14 C15 -78.74(12) 2_655 . . 2_655 ?
C12 C13 C14 C15 101.26(12) . . . 2_655 ?
C15 C14 C15 N5 -0.21(8) 2_655 . . . ?
C13 C14 C15 N5 179.79(8) . . . . ?
C15 C14 C15 C16 178.2(2) 2_655 . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
S2 Fe1 N1 O5 3.5(5) . . . . ?
S3 Fe1 N1 O5 -82.9(5) . . . . ?
S1 Fe1 N1 O5 94.5(5) . . . . ?
S4 Fe1 N1 O5 -175.8(5) . . . . ?
C7 C6 N2 N2 0.3(2) . . . 2_755 ?
C5 C6 N2 N2 -179.07(19) . . . 2_755 ?
C8 C9 N3 N3 -0.3(2) . . . 2_755 ?
C10 C9 N3 N3 -179.80(17) . . . 2_755 ?
C13 C12 N4 N4 0.2(2) . . . 2_655 ?
C11 C12 N4 N4 -179.03(17) . . . 2_655 ?
C14 C15 N5 N5 0.6(2) . . . 2_655 ?
C16 C15 N5 N5 -178.05(17) . . . 2_655 ?
O1 C1 S1 Fe1 168.74(13) . . . . ?
C2 C1 S1 Fe1 -14.15(13) . . . . ?
N1 Fe1 S1 C1 -81.25(8) . . . . ?
S2 Fe1 S1 C1 16.50(6) . . . . ?
S3 Fe1 S1 C1 92.96(7) . . . . ?
S4 Fe1 S1 C1 171.58(6) . . . . ?
O2 C2 S2 Fe1 -170.83(14) . . . . ?
C1 C2 S2 Fe1 11.78(14) . . . . ?
N1 Fe1 S2 C2 86.95(8) . . . . ?
S3 Fe1 S2 C2 -170.40(6) . . . . ?
S1 Fe1 S2 C2 -15.72(6) . . . . ?
S4 Fe1 S2 C2 -94.50(8) . . . . ?
O3 C3 S3 Fe1 167.31(13) . . . . ?
C4 C3 S3 Fe1 -12.01(13) . . . . ?
N1 Fe1 S3 C3 -91.62(8) . . . . ?
S2 Fe1 S3 C3 171.66(6) . . . . ?
S1 Fe1 S3 C3 94.19(7) . . . . ?
S4 Fe1 S3 C3 16.22(6) . . . . ?
O4 C4 S4 Fe1 -165.76(14) . . . . ?
C3 C4 S4 Fe1 14.99(13) . . . . ?
N1 Fe1 S4 C4 86.33(8) . . . . ?
S2 Fe1 S4 C4 -92.17(7) . . . . ?
S3 Fe1 S4 C4 -17.12(6) . . . . ?
S1 Fe1 S4 C4 -171.68(6) . . . . ?
