#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:46:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179262 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318270.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_4318270
loop_
_publ_author_name
'Jason A. Halfen'
'Heather L. Moore'
'Derek C. Fox'
_publ_section_title
;
 Synthetic Models of the Reduced Active Site of Superoxide Reductase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3935
_journal_page_last               3943
_journal_paper_doi               10.1021/ic025517l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C25 H31 B F4 Fe N4 S'
_chemical_formula_weight         562.26
_chemical_name_common            '[(L8py2)Fe(S-C6H4-p-CH3)]BF4 (5)'
_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                89.93(3)
_cell_angle_beta                 111.04(3)
_cell_angle_gamma                114.00(3)
_cell_formula_units_Z            2
_cell_length_a                   10.936(2)
_cell_length_b                   11.091(2)
_cell_length_c                   13.142(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.74
_cell_measurement_theta_min      10.38
_cell_volume                     1339.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  CAD4
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4911
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.04
_diffrn_standards_interval_time  '5400 seconds'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8984
_exptl_absorpt_correction_type   'psi-scan corrections'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0755
_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)+(0.0929P)²+1.5480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                2591
_reflns_number_total             4643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025517l_s1_5.cif
_cod_data_source_block           compd5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1339.4(7)
_cod_database_code               4318270
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.32095(10) 0.47850(9) 0.21224(7) 0.0544(3) Uani 1 1 d . . .
S1 S 0.2138(3) 0.4400(2) 0.02019(16) 0.0964(8) Uani 1 1 d . . .
N1 N 0.3954(6) 0.6984(5) 0.2595(4) 0.0632(14) Uani 1 1 d . . .
N2 N 0.1647(6) 0.4702(6) 0.2851(5) 0.0678(15) Uani 1 1 d . . .
N3 N 0.5573(6) 0.5660(5) 0.2655(4) 0.0584(13) Uani 1 1 d . . .
N4 N 0.2579(6) 0.2802(5) 0.2621(4) 0.0573(13) Uani 1 1 d . . .
C1 C 0.2779(10) 0.7386(8) 0.1980(6) 0.088(3) Uani 1 1 d . . .
H1A H 0.2412 0.7054 0.1196 0.106 Uiso 1 1 calc R . .
H1B H 0.3184 0.8356 0.2081 0.106 Uiso 1 1 calc R . .
C2 C 0.1529(10) 0.6856(9) 0.2358(7) 0.099(3) Uani 1 1 d . . .
H2A H 0.1907 0.7217 0.3136 0.119 Uiso 1 1 calc R . .
H2B H 0.0839 0.7201 0.1960 0.119 Uiso 1 1 calc R . .
C3 C 0.0713(9) 0.5348(9) 0.2209(7) 0.091(3) Uani 1 1 d . . .
H3A H -0.0090 0.5132 0.2441 0.110 Uiso 1 1 calc R . .
H3B H 0.0306 0.4977 0.1430 0.110 Uiso 1 1 calc R . .
C4 C 0.2429(9) 0.5313(7) 0.4057(6) 0.076(2) Uani 1 1 d . . .
H4A H 0.2326 0.4601 0.4495 0.091 Uiso 1 1 calc R . .
H4B H 0.1972 0.5828 0.4228 0.091 Uiso 1 1 calc R . .
C5 C 0.4046(8) 0.6222(7) 0.4386(5) 0.0698(19) Uani 1 1 d . . .
H5A H 0.4453 0.6563 0.5171 0.084 Uiso 1 1 calc R . .
H5B H 0.4496 0.5661 0.4289 0.084 Uiso 1 1 calc R . .
C6 C 0.4534(8) 0.7408(6) 0.3818(5) 0.0682(19) Uani 1 1 d . . .
H6A H 0.4197 0.8045 0.3972 0.082 Uiso 1 1 calc R . .
H6B H 0.5589 0.7851 0.4111 0.082 Uiso 1 1 calc R . .
C7 C 0.5145(9) 0.7593(7) 0.2212(6) 0.083(2) Uani 1 1 d . . .
H7A H 0.5649 0.8550 0.2479 0.099 Uiso 1 1 calc R . .
H7B H 0.4751 0.7449 0.1410 0.099 Uiso 1 1 calc R . .
C8 C 0.6194(8) 0.6985(7) 0.2629(6) 0.0673(18) Uani 1 1 d . . .
C9 C 0.7678(10) 0.7728(8) 0.2951(8) 0.100(3) Uani 1 1 d . . .
H9A H 0.8065 0.8638 0.2921 0.121 Uiso 1 1 calc R . .
C10 C 0.8567(10) 0.7105(10) 0.3314(9) 0.114(3) Uani 1 1 d . . .
H10A H 0.9570 0.7584 0.3544 0.137 Uiso 1 1 calc R . .
C11 C 0.7939(9) 0.5741(9) 0.3330(7) 0.091(2) Uani 1 1 d . . .
H11A H 0.8517 0.5289 0.3572 0.109 Uiso 1 1 calc R . .
C12 C 0.6456(8) 0.5067(7) 0.2986(6) 0.0681(19) Uani 1 1 d . . .
H12A H 0.6047 0.4149 0.2983 0.082 Uiso 1 1 calc R . .
C13 C 0.0668(8) 0.3264(8) 0.2717(7) 0.085(2) Uani 1 1 d . . .
H13A H -0.0039 0.2947 0.1959 0.102 Uiso 1 1 calc R . .
H13B H 0.0143 0.3154 0.3196 0.102 Uiso 1 1 calc R . .
C14 C 0.1509(7) 0.2451(7) 0.2999(6) 0.0677(18) Uani 1 1 d . . .
C15 C 0.1147(9) 0.1385(8) 0.3547(7) 0.091(2) Uani 1 1 d . . .
H15A H 0.0415 0.1184 0.3811 0.110 Uiso 1 1 calc R . .
C16 C 0.1907(10) 0.0629(8) 0.3690(7) 0.093(3) Uani 1 1 d . . .
H16A H 0.1719 -0.0081 0.4077 0.112 Uiso 1 1 calc R . .
C17 C 0.2925(9) 0.0923(7) 0.3265(7) 0.081(2) Uani 1 1 d . . .
H17A H 0.3404 0.0383 0.3326 0.097 Uiso 1 1 calc R . .
C18 C 0.3266(7) 0.2018(6) 0.2739(6) 0.0652(18) Uani 1 1 d . . .
H18A H 0.3986 0.2214 0.2463 0.078 Uiso 1 1 calc R . .
C19 C 0.2398(9) 0.2975(8) -0.0030(6) 0.075(2) Uani 1 1 d . . .
C20 C 0.3787(9) 0.3056(8) 0.0252(6) 0.076(2) Uani 1 1 d . . .
H20A H 0.4593 0.3884 0.0511 0.091 Uiso 1 1 calc R . .
C21 C 0.3970(9) 0.1901(9) 0.0147(6) 0.079(2) Uani 1 1 d . . .
H21A H 0.4907 0.1969 0.0360 0.095 Uiso 1 1 calc R . .
C22 C 0.2774(10) 0.0624(9) -0.0273(6) 0.083(2) Uani 1 1 d . . .
C23 C 0.1411(11) 0.0576(9) -0.0576(7) 0.097(3) Uani 1 1 d . . .
H23A H 0.0603 -0.0248 -0.0875 0.117 Uiso 1 1 calc R . .
C24 C 0.1191(10) 0.1706(9) -0.0456(7) 0.090(2) Uani 1 1 d . . .
H24A H 0.0252 0.1628 -0.0655 0.108 Uiso 1 1 calc R . .
C25 C 0.2949(11) -0.0622(9) -0.0411(9) 0.122(3) Uani 1 1 d . . .
H25A H 0.2010 -0.1378 -0.0697 0.183 Uiso 1 1 calc R . .
H25B H 0.3534 -0.0737 0.0293 0.183 Uiso 1 1 calc R . .
H25C H 0.3417 -0.0555 -0.0916 0.183 Uiso 1 1 calc R . .
B1 B 0.2624(13) 0.8341(10) 0.6080(10) 0.085(3) Uani 1 1 d . . .
F1 F 0.3729(14) 0.8479(18) 0.6904(10) 0.338(9) Uani 1 1 d . . .
F2 F 0.1736(13) 0.7085(8) 0.5894(12) 0.266(6) Uani 1 1 d . . .
F3 F 0.3104(13) 0.8632(10) 0.5317(9) 0.238(5) Uani 1 1 d . . .
F4 F 0.2064(7) 0.9073(6) 0.6274(6) 0.162(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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N3 Fe1 N4 105.84(19) . . ?
N3 Fe1 N2 136.8(2) . . ?
N4 Fe1 N2 77.0(2) . . ?
N3 Fe1 N1 75.3(2) . . ?
N4 Fe1 N1 147.29(19) . . ?
N2 Fe1 N1 80.6(2) . . ?
N3 Fe1 S1 109.15(15) . . ?
N4 Fe1 S1 106.12(15) . . ?
N2 Fe1 S1 111.22(16) . . ?
N1 Fe1 S1 104.09(15) . . ?
C19 S1 Fe1 97.6(2) . . ?
C7 N1 C1 108.7(5) . . ?
C7 N1 C6 109.3(6) . . ?
C1 N1 C6 112.4(5) . . ?
C7 N1 Fe1 102.9(4) . . ?
C1 N1 Fe1 110.8(4) . . ?
C6 N1 Fe1 112.3(4) . . ?
C13 N2 C3 106.7(6) . . ?
C13 N2 C4 110.1(6) . . ?
C3 N2 C4 112.2(5) . . ?
C13 N2 Fe1 106.3(4) . . ?
C3 N2 Fe1 110.6(5) . . ?
C4 N2 Fe1 110.7(4) . . ?
C12 N3 C8 117.0(6) . . ?
C12 N3 Fe1 128.9(4) . . ?
C8 N3 Fe1 114.1(5) . . ?
C18 N4 C14 117.3(6) . . ?
C18 N4 Fe1 127.4(5) . . ?
C14 N4 Fe1 114.5(4) . . ?
N1 C1 C2 112.5(6) . . ?
C3 C2 C1 116.6(7) . . ?
N2 C3 C2 113.3(6) . . ?
N2 C4 C5 113.3(6) . . ?
C6 C5 C4 120.6(6) . . ?
N1 C6 C5 111.2(5) . . ?
N1 C7 C8 110.1(5) . . ?
N3 C8 C9 123.0(7) . . ?
N3 C8 C7 114.7(6) . . ?
C9 C8 C7 122.3(7) . . ?
C10 C9 C8 119.1(8) . . ?
C9 C10 C11 118.4(8) . . ?
C12 C11 C10 119.2(8) . . ?
N3 C12 C11 123.3(7) . . ?
N2 C13 C14 111.0(6) . . ?
N4 C14 C15 123.7(7) . . ?
N4 C14 C13 114.6(6) . . ?
C15 C14 C13 121.7(7) . . ?
C16 C15 C14 117.5(8) . . ?
C17 C16 C15 119.5(8) . . ?
C16 C17 C18 120.7(8) . . ?
N4 C18 C17 121.1(7) . . ?
C20 C19 C24 118.5(8) . . ?
C20 C19 S1 121.3(6) . . ?
C24 C19 S1 120.2(7) . . ?
C21 C20 C19 120.2(8) . . ?
C20 C21 C22 121.9(8) . . ?
C23 C22 C21 116.8(8) . . ?
C23 C22 C25 120.6(9) . . ?
C21 C22 C25 122.6(8) . . ?
C22 C23 C24 122.7(9) . . ?
C23 C24 C19 119.8(8) . . ?
F1 B1 F4 111.1(12) . . ?
F1 B1 F3 103.1(11) . . ?
F4 B1 F3 114.7(9) . . ?
F1 B1 F2 105.3(11) . . ?
F4 B1 F2 111.1(10) . . ?
F3 B1 F2 111.0(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 N3 2.185(5) . ?
Fe1 N4 2.197(5) . ?
Fe1 N2 2.212(6) . ?
Fe1 N1 2.241(5) . ?
Fe1 S1 2.323(3) . ?
S1 C19 1.761(8) . ?
N1 C7 1.470(9) . ?
N1 C1 1.491(8) . ?
N1 C6 1.495(8) . ?
N2 C13 1.482(9) . ?
N2 C3 1.498(8) . ?
N2 C4 1.504(8) . ?
N3 C12 1.330(8) . ?
N3 C8 1.351(8) . ?
N4 C18 1.339(7) . ?
N4 C14 1.347(8) . ?
C1 C2 1.515(11) . ?
C2 C3 1.514(11) . ?
C4 C5 1.527(10) . ?
C5 C6 1.512(9) . ?
C7 C8 1.499(10) . ?
C8 C9 1.383(10) . ?
C9 C10 1.364(12) . ?
C10 C11 1.389(11) . ?
C11 C12 1.372(10) . ?
C13 C14 1.493(10) . ?
C14 C15 1.377(10) . ?
C15 C16 1.371(11) . ?
C16 C17 1.345(11) . ?
C17 C18 1.380(9) . ?
C19 C20 1.392(10) . ?
C19 C24 1.413(11) . ?
C20 C21 1.389(10) . ?
C21 C22 1.413(11) . ?
C22 C23 1.376(11) . ?
C22 C25 1.491(11) . ?
C23 C24 1.387(11) . ?
B1 F1 1.251(13) . ?
B1 F4 1.272(10) . ?
B1 F3 1.276(11) . ?
B1 F2 1.293(12) . ?
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
N3 Fe1 S1 C19 75.3(3) . . . . ?
N4 Fe1 S1 C19 -38.3(3) . . . . ?
N2 Fe1 S1 C19 -120.4(3) . . . . ?
N1 Fe1 S1 C19 154.4(3) . . . . ?
N3 Fe1 N1 C7 37.5(4) . . . . ?
N4 Fe1 N1 C7 134.0(5) . . . . ?
N2 Fe1 N1 C7 -178.7(4) . . . . ?
S1 Fe1 N1 C7 -69.0(4) . . . . ?
N3 Fe1 N1 C1 153.5(5) . . . . ?
N4 Fe1 N1 C1 -110.0(5) . . . . ?
N2 Fe1 N1 C1 -62.7(5) . . . . ?
S1 Fe1 N1 C1 47.0(5) . . . . ?
N3 Fe1 N1 C6 -79.9(4) . . . . ?
N4 Fe1 N1 C6 16.6(7) . . . . ?
N2 Fe1 N1 C6 63.9(4) . . . . ?
S1 Fe1 N1 C6 173.6(4) . . . . ?
N3 Fe1 N2 C13 -125.9(5) . . . . ?
N4 Fe1 N2 C13 -26.4(4) . . . . ?
N1 Fe1 N2 C13 177.6(5) . . . . ?
S1 Fe1 N2 C13 76.1(4) . . . . ?
N3 Fe1 N2 C3 118.6(5) . . . . ?
N4 Fe1 N2 C3 -141.9(5) . . . . ?
N1 Fe1 N2 C3 62.1(5) . . . . ?
S1 Fe1 N2 C3 -39.4(5) . . . . ?
N3 Fe1 N2 C4 -6.4(6) . . . . ?
N4 Fe1 N2 C4 93.1(4) . . . . ?
N1 Fe1 N2 C4 -62.9(4) . . . . ?
S1 Fe1 N2 C4 -164.4(4) . . . . ?
N4 Fe1 N3 C12 13.7(6) . . . . ?
N2 Fe1 N3 C12 101.5(6) . . . . ?
N1 Fe1 N3 C12 159.8(6) . . . . ?
S1 Fe1 N3 C12 -100.1(5) . . . . ?
N4 Fe1 N3 C8 -166.8(4) . . . . ?
N2 Fe1 N3 C8 -79.0(5) . . . . ?
N1 Fe1 N3 C8 -20.7(4) . . . . ?
S1 Fe1 N3 C8 79.4(4) . . . . ?
N3 Fe1 N4 C18 -28.0(6) . . . . ?
N2 Fe1 N4 C18 -163.4(6) . . . . ?
N1 Fe1 N4 C18 -115.3(6) . . . . ?
S1 Fe1 N4 C18 87.9(5) . . . . ?
N3 Fe1 N4 C14 141.5(4) . . . . ?
N2 Fe1 N4 C14 6.1(4) . . . . ?
N1 Fe1 N4 C14 54.2(6) . . . . ?
S1 Fe1 N4 C14 -102.6(4) . . . . ?
C7 N1 C1 C2 -177.3(6) . . . . ?
C6 N1 C1 C2 -56.3(8) . . . . ?
Fe1 N1 C1 C2 70.3(7) . . . . ?
N1 C1 C2 C3 -61.6(9) . . . . ?
C13 N2 C3 C2 174.0(7) . . . . ?
C4 N2 C3 C2 53.4(9) . . . . ?
Fe1 N2 C3 C2 -70.7(7) . . . . ?
C1 C2 C3 N2 61.8(9) . . . . ?
C13 N2 C4 C5 136.1(6) . . . . ?
C3 N2 C4 C5 -105.2(7) . . . . ?
Fe1 N2 C4 C5 18.9(7) . . . . ?
N2 C4 C5 C6 57.4(8) . . . . ?
C7 N1 C6 C5 -131.5(6) . . . . ?
C1 N1 C6 C5 107.8(7) . . . . ?
Fe1 N1 C6 C5 -18.0(7) . . . . ?
C4 C5 C6 N1 -57.0(8) . . . . ?
C1 N1 C7 C8 -168.0(6) . . . . ?
C6 N1 C7 C8 69.0(7) . . . . ?
Fe1 N1 C7 C8 -50.5(6) . . . . ?
C12 N3 C8 C9 -1.5(10) . . . . ?
Fe1 N3 C8 C9 178.9(6) . . . . ?
C12 N3 C8 C7 177.9(6) . . . . ?
Fe1 N3 C8 C7 -1.6(7) . . . . ?
N1 C7 C8 N3 37.0(8) . . . . ?
N1 C7 C8 C9 -143.5(7) . . . . ?
N3 C8 C9 C10 -0.1(13) . . . . ?
C7 C8 C9 C10 -179.5(8) . . . . ?
C8 C9 C10 C11 0.9(15) . . . . ?
C9 C10 C11 C12 -0.1(14) . . . . ?
C8 N3 C12 C11 2.4(10) . . . . ?
Fe1 N3 C12 C11 -178.2(5) . . . . ?
C10 C11 C12 N3 -1.6(12) . . . . ?
C3 N2 C13 C14 161.5(6) . . . . ?
C4 N2 C13 C14 -76.5(7) . . . . ?
Fe1 N2 C13 C14 43.4(7) . . . . ?
C18 N4 C14 C15 3.7(10) . . . . ?
Fe1 N4 C14 C15 -167.0(6) . . . . ?
C18 N4 C14 C13 -172.8(6) . . . . ?
Fe1 N4 C14 C13 16.6(7) . . . . ?
N2 C13 C14 N4 -41.4(9) . . . . ?
N2 C13 C14 C15 142.1(7) . . . . ?
N4 C14 C15 C16 -1.4(12) . . . . ?
C13 C14 C15 C16 174.8(7) . . . . ?
C14 C15 C16 C17 -2.2(12) . . . . ?
C15 C16 C17 C18 3.5(12) . . . . ?
C14 N4 C18 C17 -2.3(9) . . . . ?
Fe1 N4 C18 C17 166.9(5) . . . . ?
C16 C17 C18 N4 -1.2(11) . . . . ?
Fe1 S1 C19 C20 -65.5(6) . . . . ?
Fe1 S1 C19 C24 111.1(6) . . . . ?
C24 C19 C20 C21 -2.1(10) . . . . ?
S1 C19 C20 C21 174.6(5) . . . . ?
C19 C20 C21 C22 1.9(11) . . . . ?
C20 C21 C22 C23 0.0(11) . . . . ?
C20 C21 C22 C25 178.8(8) . . . . ?
C21 C22 C23 C24 -1.7(12) . . . . ?
C25 C22 C23 C24 179.4(8) . . . . ?
C22 C23 C24 C19 1.5(13) . . . . ?
C20 C19 C24 C23 0.5(11) . . . . ?
S1 C19 C24 C23 -176.3(6) . . . . ?
