#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:46:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179262 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318271.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_4318271
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-m-CH3)]BF4 (6)'
_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                91.74(1)
_cell_angle_beta                 110.55(1)
_cell_angle_gamma                115.04(1)
_cell_formula_units_Z            2
_cell_length_a                   10.791(1)
_cell_length_b                   10.971(2)
_cell_length_c                   13.262(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.31
_cell_measurement_theta_min      10.50
_cell_volume                     1302.0(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0244
_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            4855
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.10
_diffrn_standards_interval_time  '5400 seconds'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9386
_exptl_absorpt_correction_type   'psi-scan corrections'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0469P)²+0.8385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                4020
_reflns_number_total             4590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025517l_s1_6.cif
_cod_data_source_block           compd6
_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        1302.0(3)
_cod_database_code               4318271
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 0.82034(4) 0.97503(4) 0.20655(3) 0.03581(12) Uani 1 1 d . . .
S1 S 0.72630(9) 0.91215(8) 0.01733(6) 0.0545(2) Uani 1 1 d . . .
N1 N 0.9002(2) 1.2010(2) 0.24329(17) 0.0398(5) Uani 1 1 d . . .
N2 N 0.6526(2) 0.9804(2) 0.26390(17) 0.0411(5) Uani 1 1 d . . .
N3 N 1.0633(2) 1.0642(2) 0.27406(17) 0.0406(5) Uani 1 1 d . . .
N4 N 0.7463(2) 0.7827(2) 0.26216(17) 0.0396(5) Uani 1 1 d . . .
C1 C 0.7874(3) 1.2424(3) 0.1758(2) 0.0515(7) Uani 1 1 d . . .
H1A H 0.7535 1.2032 0.0988 0.062 Uiso 1 1 calc R . .
H1B H 0.8350 1.3418 0.1851 0.062 Uiso 1 1 calc R . .
C2 C 0.6537(3) 1.1981(3) 0.2048(3) 0.0551(7) Uani 1 1 d . . .
H2A H 0.5873 1.2305 0.1582 0.066 Uiso 1 1 calc R . .
H2B H 0.6875 1.2428 0.2804 0.066 Uiso 1 1 calc R . .
C3 C 0.5658(3) 1.0448(3) 0.1930(2) 0.0511(7) Uani 1 1 d . . .
H3A H 0.4807 1.0272 0.2108 0.061 Uiso 1 1 calc R . .
H3B H 0.5275 1.0003 0.1166 0.061 Uiso 1 1 calc R . .
C4 C 0.7258(3) 1.0516(3) 0.3827(2) 0.0484(6) Uani 1 1 d . . .
H4A H 0.7059 0.9829 0.4271 0.058 Uiso 1 1 calc R . .
H4B H 0.6815 1.1091 0.3930 0.058 Uiso 1 1 calc R . .
C5 C 0.8936(3) 1.1400(3) 0.4230(2) 0.0492(7) Uani 1 1 d . . .
H5A H 0.9314 1.1820 0.5000 0.059 Uiso 1 1 calc R . .
H5B H 0.9370 1.0794 0.4198 0.059 Uiso 1 1 calc R . .
C6 C 0.9517(3) 1.2534(3) 0.3641(2) 0.0464(6) Uani 1 1 d . . .
H6A H 0.9184 1.3208 0.3733 0.056 Uiso 1 1 calc R . .
H6B H 1.0600 1.2993 0.3978 0.056 Uiso 1 1 calc R . .
C7 C 1.0277(3) 1.2554(3) 0.2105(2) 0.0476(6) Uani 1 1 d . . .
H7A H 1.0825 1.3548 0.2350 0.057 Uiso 1 1 calc R . .
H7B H 0.9913 1.2337 0.1309 0.057 Uiso 1 1 calc R . .
C8 C 1.1295(3) 1.1937(3) 0.2603(2) 0.0445(6) Uani 1 1 d . . .
C9 C 1.2810(4) 1.2639(3) 0.2886(3) 0.0661(9) Uani 1 1 d . . .
H9A H 1.3239 1.3525 0.2765 0.079 Uiso 1 1 calc R . .
C10 C 1.3688(4) 1.2016(4) 0.3351(3) 0.0754(10) Uani 1 1 d . . .
H10A H 1.4716 1.2480 0.3554 0.091 Uiso 1 1 calc R . .
C11 C 1.3025(3) 1.0707(3) 0.3508(3) 0.0592(8) Uani 1 1 d . . .
H11A H 1.3592 1.0267 0.3824 0.071 Uiso 1 1 calc R . .
C12 C 1.1513(3) 1.0060(3) 0.3191(2) 0.0482(6) Uani 1 1 d . . .
H12A H 1.1067 0.9166 0.3292 0.058 Uiso 1 1 calc R . .
C13 C 0.5477(3) 0.8348(3) 0.2514(3) 0.0501(7) Uani 1 1 d . . .
H13A H 0.4799 0.7961 0.1746 0.060 Uiso 1 1 calc R . .
H13B H 0.4889 0.8293 0.2937 0.060 Uiso 1 1 calc R . .
C14 C 0.6305(3) 0.7533(3) 0.2903(2) 0.0437(6) Uani 1 1 d . . .
C15 C 0.5874(3) 0.6510(3) 0.3478(3) 0.0603(8) Uani 1 1 d . . .
H15A H 0.5091 0.6347 0.3688 0.072 Uiso 1 1 calc R . .
C16 C 0.6627(4) 0.5739(3) 0.3732(3) 0.0648(9) Uani 1 1 d . . .
H16A H 0.6379 0.5068 0.4139 0.078 Uiso 1 1 calc R . .
C17 C 0.7738(3) 0.5965(3) 0.3382(3) 0.0546(7) Uani 1 1 d . . .
H17A H 0.8221 0.5420 0.3512 0.066 Uiso 1 1 calc R . .
C18 C 0.8129(3) 0.7018(3) 0.2833(2) 0.0454(6) Uani 1 1 d . . .
H18A H 0.8890 0.7174 0.2598 0.055 Uiso 1 1 calc R . .
C19 C 0.7800(3) 0.7797(3) 0.0168(2) 0.0513(7) Uani 1 1 d . . .
C20 C 0.9295(3) 0.8107(3) 0.0547(2) 0.0511(7) Uani 1 1 d . . .
H20A H 1.0011 0.9026 0.0740 0.061 Uiso 1 1 calc R . .
C21 C 0.9769(4) 0.7097(3) 0.0648(3) 0.0593(8) Uani 1 1 d . . .
C22 C 0.8711(5) 0.5758(4) 0.0333(4) 0.0820(11) Uani 1 1 d . . .
H22A H 0.9004 0.5069 0.0403 0.098 Uiso 1 1 calc R . .
C23 C 0.7220(6) 0.5402(4) -0.0087(4) 0.0919(13) Uani 1 1 d . . .
H23A H 0.6517 0.4478 -0.0317 0.110 Uiso 1 1 calc R . .
C24 C 0.6743(4) 0.6415(4) -0.0175(3) 0.0749(10) Uani 1 1 d . . .
H24A H 0.5729 0.6166 -0.0459 0.090 Uiso 1 1 calc R . .
C25 C 1.1404(4) 0.7494(4) 0.1117(3) 0.0767(10) Uani 1 1 d . . .
H25A H 1.1530 0.6678 0.1130 0.115 Uiso 1 1 calc R . .
H25B H 1.1870 0.8029 0.1853 0.115 Uiso 1 1 calc R . .
H25C H 1.1858 0.8028 0.0667 0.115 Uiso 1 1 calc R . .
B1 B 0.7685(4) 0.3401(4) 0.5889(3) 0.0542(8) Uani 1 1 d . . .
F1 F 0.9035(3) 0.3620(5) 0.6550(3) 0.1680(17) Uani 1 1 d . . .
F2 F 0.6668(4) 0.2094(2) 0.5799(2) 0.1259(11) Uani 1 1 d . . .
F3 F 0.7309(3) 0.4277(2) 0.6273(3) 0.1152(10) Uani 1 1 d . . .
F4 F 0.7657(3) 0.3581(2) 0.48601(19) 0.0978(7) 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
N4 Fe1 N3 104.92(8) . . ?
N4 Fe1 N2 77.80(8) . . ?
N3 Fe1 N2 136.00(8) . . ?
N4 Fe1 N1 147.24(8) . . ?
N3 Fe1 N1 75.54(8) . . ?
N2 Fe1 N1 80.01(8) . . ?
N4 Fe1 S1 105.17(6) . . ?
N3 Fe1 S1 109.44(6) . . ?
N2 Fe1 S1 112.05(6) . . ?
N1 Fe1 S1 105.36(6) . . ?
C19 S1 Fe1 95.25(9) . . ?
C7 N1 C1 108.6(2) . . ?
C7 N1 C6 110.5(2) . . ?
C1 N1 C6 111.2(2) . . ?
C7 N1 Fe1 102.54(15) . . ?
C1 N1 Fe1 112.96(16) . . ?
C6 N1 Fe1 110.73(15) . . ?
C13 N2 C3 107.9(2) . . ?
C13 N2 C4 109.6(2) . . ?
C3 N2 C4 111.7(2) . . ?
C13 N2 Fe1 105.38(16) . . ?
C3 N2 Fe1 111.62(16) . . ?
C4 N2 Fe1 110.48(15) . . ?
C12 N3 C8 117.5(2) . . ?
C12 N3 Fe1 129.55(18) . . ?
C8 N3 Fe1 112.79(17) . . ?
C14 N4 C18 117.8(2) . . ?
C14 N4 Fe1 114.10(16) . . ?
C18 N4 Fe1 127.60(17) . . ?
N1 C1 C2 113.9(2) . . ?
C1 C2 C3 115.2(2) . . ?
N2 C3 C2 114.7(2) . . ?
N2 C4 C5 113.3(2) . . ?
C6 C5 C4 118.4(2) . . ?
N1 C6 C5 112.8(2) . . ?
N1 C7 C8 110.2(2) . . ?
N3 C8 C9 121.9(3) . . ?
N3 C8 C7 115.9(2) . . ?
C9 C8 C7 122.2(3) . . ?
C8 C9 C10 119.4(3) . . ?
C11 C10 C9 119.0(3) . . ?
C12 C11 C10 118.6(3) . . ?
N3 C12 C11 123.6(3) . . ?
N2 C13 C14 110.8(2) . . ?
N4 C14 C15 122.1(3) . . ?
N4 C14 C13 115.4(2) . . ?
C15 C14 C13 122.5(2) . . ?
C16 C15 C14 118.8(3) . . ?
C17 C16 C15 119.6(3) . . ?
C16 C17 C18 118.5(3) . . ?
N4 C18 C17 123.0(3) . . ?
C20 C19 C24 117.7(3) . . ?
C20 C19 S1 121.0(2) . . ?
C24 C19 S1 121.3(3) . . ?
C19 C20 C21 122.7(3) . . ?
C22 C21 C20 118.1(3) . . ?
C22 C21 C25 121.5(3) . . ?
C20 C21 C25 120.4(3) . . ?
C21 C22 C23 121.2(4) . . ?
C22 C23 C24 120.8(3) . . ?
C19 C24 C23 119.4(4) . . ?
F1 B1 F3 110.9(4) . . ?
F1 B1 F2 110.0(3) . . ?
F3 B1 F2 108.9(3) . . ?
F1 B1 F4 109.3(3) . . ?
F3 B1 F4 108.9(3) . . ?
F2 B1 F4 108.8(3) . . ?
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 N4 2.171(2) . ?
Fe1 N3 2.182(2) . ?
Fe1 N2 2.217(2) . ?
Fe1 N1 2.225(2) . ?
Fe1 S1 2.3060(9) . ?
S1 C19 1.778(3) . ?
N1 C7 1.476(3) . ?
N1 C1 1.489(3) . ?
N1 C6 1.501(3) . ?
N2 C13 1.477(3) . ?
N2 C3 1.498(3) . ?
N2 C4 1.498(3) . ?
N3 C12 1.343(3) . ?
N3 C8 1.345(3) . ?
N4 C14 1.341(3) . ?
N4 C18 1.342(3) . ?
C1 C2 1.507(4) . ?
C2 C3 1.510(4) . ?
C4 C5 1.520(4) . ?
C5 C6 1.514(4) . ?
C7 C8 1.500(4) . ?
C8 C9 1.375(4) . ?
C9 C10 1.383(5) . ?
C10 C11 1.367(5) . ?
C11 C12 1.365(4) . ?
C13 C14 1.498(4) . ?
C14 C15 1.384(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.363(5) . ?
C17 C18 1.377(4) . ?
C19 C20 1.389(4) . ?
C19 C24 1.392(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.358(5) . ?
C21 C25 1.501(5) . ?
C22 C23 1.370(6) . ?
C23 C24 1.402(6) . ?
B1 F1 1.320(4) . ?
B1 F3 1.339(4) . ?
B1 F2 1.357(4) . ?
B1 F4 1.376(4) . ?
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
N4 Fe1 S1 C19 -45.62(12) . . . . ?
N3 Fe1 S1 C19 66.62(12) . . . . ?
N2 Fe1 S1 C19 -128.37(12) . . . . ?
N1 Fe1 S1 C19 146.38(12) . . . . ?
N4 Fe1 N1 C7 134.37(17) . . . . ?
N3 Fe1 N1 C7 39.18(15) . . . . ?
N2 Fe1 N1 C7 -177.71(16) . . . . ?
S1 Fe1 N1 C7 -67.41(15) . . . . ?
N4 Fe1 N1 C1 -108.9(2) . . . . ?
N3 Fe1 N1 C1 155.91(18) . . . . ?
N2 Fe1 N1 C1 -60.98(17) . . . . ?
S1 Fe1 N1 C1 49.32(18) . . . . ?
N4 Fe1 N1 C6 16.5(2) . . . . ?
N3 Fe1 N1 C6 -78.66(17) . . . . ?
N2 Fe1 N1 C6 64.45(17) . . . . ?
S1 Fe1 N1 C6 174.75(15) . . . . ?
N4 Fe1 N2 C13 -26.99(16) . . . . ?
N3 Fe1 N2 C13 -125.92(17) . . . . ?
N1 Fe1 N2 C13 177.27(17) . . . . ?
S1 Fe1 N2 C13 74.63(16) . . . . ?
N4 Fe1 N2 C3 -143.80(18) . . . . ?
N3 Fe1 N2 C3 117.27(18) . . . . ?
N1 Fe1 N2 C3 60.46(17) . . . . ?
S1 Fe1 N2 C3 -42.19(18) . . . . ?
N4 Fe1 N2 C4 91.29(17) . . . . ?
N3 Fe1 N2 C4 -7.6(2) . . . . ?
N1 Fe1 N2 C4 -64.45(16) . . . . ?
S1 Fe1 N2 C4 -167.09(14) . . . . ?
N4 Fe1 N3 C12 13.5(2) . . . . ?
N2 Fe1 N3 C12 101.3(2) . . . . ?
N1 Fe1 N3 C12 159.6(2) . . . . ?
S1 Fe1 N3 C12 -98.9(2) . . . . ?
N4 Fe1 N3 C8 -171.33(17) . . . . ?
N2 Fe1 N3 C8 -83.6(2) . . . . ?
N1 Fe1 N3 C8 -25.23(17) . . . . ?
S1 Fe1 N3 C8 76.26(18) . . . . ?
N3 Fe1 N4 C14 141.78(18) . . . . ?
N2 Fe1 N4 C14 7.02(18) . . . . ?
N1 Fe1 N4 C14 55.4(2) . . . . ?
S1 Fe1 N4 C14 -102.82(18) . . . . ?
N3 Fe1 N4 C18 -29.6(2) . . . . ?
N2 Fe1 N4 C18 -164.4(2) . . . . ?
N1 Fe1 N4 C18 -116.0(2) . . . . ?
S1 Fe1 N4 C18 85.8(2) . . . . ?
C7 N1 C1 C2 -177.5(2) . . . . ?
C6 N1 C1 C2 -55.8(3) . . . . ?
Fe1 N1 C1 C2 69.4(3) . . . . ?
N1 C1 C2 C3 -59.3(3) . . . . ?
C13 N2 C3 C2 174.2(2) . . . . ?
C4 N2 C3 C2 53.7(3) . . . . ?
Fe1 N2 C3 C2 -70.5(3) . . . . ?
C1 C2 C3 N2 60.5(3) . . . . ?
C13 N2 C4 C5 134.2(2) . . . . ?
C3 N2 C4 C5 -106.4(3) . . . . ?
Fe1 N2 C4 C5 18.5(3) . . . . ?
N2 C4 C5 C6 57.5(3) . . . . ?
C7 N1 C6 C5 -130.9(2) . . . . ?
C1 N1 C6 C5 108.5(3) . . . . ?
Fe1 N1 C6 C5 -18.0(3) . . . . ?
C4 C5 C6 N1 -57.5(3) . . . . ?
C1 N1 C7 C8 -169.1(2) . . . . ?
C6 N1 C7 C8 68.8(3) . . . . ?
Fe1 N1 C7 C8 -49.3(2) . . . . ?
C12 N3 C8 C9 1.4(4) . . . . ?
Fe1 N3 C8 C9 -174.4(2) . . . . ?
C12 N3 C8 C7 -179.6(2) . . . . ?
Fe1 N3 C8 C7 4.6(3) . . . . ?
N1 C7 C8 N3 32.0(3) . . . . ?
N1 C7 C8 C9 -149.0(3) . . . . ?
N3 C8 C9 C10 -1.7(5) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C8 N3 C12 C11 -0.2(4) . . . . ?
Fe1 N3 C12 C11 174.7(2) . . . . ?
C10 C11 C12 N3 -0.7(5) . . . . ?
C3 N2 C13 C14 162.4(2) . . . . ?
C4 N2 C13 C14 -75.8(3) . . . . ?
Fe1 N2 C13 C14 43.1(3) . . . . ?
C18 N4 C14 C15 5.5(4) . . . . ?
Fe1 N4 C14 C15 -166.8(2) . . . . ?
C18 N4 C14 C13 -172.2(2) . . . . ?
Fe1 N4 C14 C13 15.5(3) . . . . ?
N2 C13 C14 N4 -41.0(3) . . . . ?
N2 C13 C14 C15 141.3(3) . . . . ?
N4 C14 C15 C16 -2.4(5) . . . . ?
C13 C14 C15 C16 175.1(3) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C15 C16 C17 C18 3.5(5) . . . . ?
C14 N4 C18 C17 -4.2(4) . . . . ?
Fe1 N4 C18 C17 167.0(2) . . . . ?
C16 C17 C18 N4 -0.3(5) . . . . ?
Fe1 S1 C19 C20 -67.9(2) . . . . ?
Fe1 S1 C19 C24 109.6(3) . . . . ?
C24 C19 C20 C21 -3.4(4) . . . . ?
S1 C19 C20 C21 174.1(2) . . . . ?
C19 C20 C21 C22 1.8(4) . . . . ?
C19 C20 C21 C25 -176.9(3) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C25 C21 C22 C23 179.6(4) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C20 C19 C24 C23 2.4(5) . . . . ?
S1 C19 C24 C23 -175.2(3) . . . . ?
C22 C23 C24 C19 0.2(6) . . . . ?
