#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:46:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179262 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318269.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_4318269
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            'C20 H27 B F4 Fe N4 O2'
_chemical_formula_weight         498.12
_chemical_name_common            '[(L8py2)Fe(OAc)]BF4 (4)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.325(4)
_cell_length_b                   8.0930(10)
_cell_length_c                   17.075(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.60
_cell_measurement_theta_min      8.89
_cell_volume                     2240.4(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4564
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.40
_diffrn_standards_interval_time  '5400 seconds'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8829
_exptl_absorpt_correction_type   'psi-scan corrections'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0686
_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)+(0.0542P)²+1.6626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                2931
_reflns_number_total             4407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025517l_s1_4.cif
_cod_data_source_block           compd4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4318269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Fe1 Fe 0.79073(4) 1.34316(8) -0.01779(4) 0.0386(2) Uani 1 1 d . . .
O1 O 0.9026(2) 1.3893(5) -0.0509(2) 0.0635(10) Uani 1 1 d . . .
O2 O 0.8264(2) 1.5932(5) -0.0997(2) 0.0734(11) Uani 1 1 d . . .
N1 N 0.6639(2) 1.3908(5) -0.0721(2) 0.0434(9) Uani 1 1 d . . .
N2 N 0.7688(2) 1.1117(5) -0.0839(2) 0.0443(10) Uani 1 1 d . . .
N3 N 0.7486(2) 1.5223(5) 0.0622(2) 0.0447(9) Uani 1 1 d . . .
N4 N 0.8467(2) 1.1469(5) 0.0616(2) 0.0474(10) Uani 1 1 d . . .
B1 B 0.9830(4) 0.6584(10) 0.3285(4) 0.0628(17) Uani 1 1 d . . .
F1 F 0.9388(4) 0.7951(7) 0.3419(3) 0.168(3) Uani 1 1 d . . .
F2 F 0.9341(3) 0.5626(8) 0.2809(3) 0.156(2) Uani 1 1 d . . .
F3 F 1.0054(3) 0.5904(7) 0.3986(2) 0.1312(19) Uani 1 1 d . . .
F4 F 1.0489(3) 0.7012(6) 0.2921(2) 0.1075(14) Uani 1 1 d . . .
C1 C 0.6584(3) 1.3896(7) -0.1601(3) 0.0560(14) Uani 1 1 d . . .
H1A H 0.6991 1.4659 -0.1762 0.067 Uiso 1 1 calc R . .
H1B H 0.6044 1.4301 -0.1814 0.067 Uiso 1 1 calc R . .
C2 C 0.6717(4) 1.2229(7) -0.1959(3) 0.0650(15) Uani 1 1 d . . .
H2A H 0.6661 1.2353 -0.2528 0.078 Uiso 1 1 calc R . .
H2B H 0.6281 1.1497 -0.1834 0.078 Uiso 1 1 calc R . .
C3 C 0.7533(3) 1.1405(7) -0.1703(3) 0.0580(14) Uani 1 1 d . . .
H3A H 0.7550 1.0354 -0.1973 0.070 Uiso 1 1 calc R . .
H3B H 0.7973 1.2089 -0.1863 0.070 Uiso 1 1 calc R . .
C4 C 0.7003(3) 1.0156(6) -0.0549(3) 0.0550(13) Uani 1 1 d . . .
H4A H 0.7236 0.9231 -0.0237 0.066 Uiso 1 1 calc R . .
H4B H 0.6653 0.9712 -0.0998 0.066 Uiso 1 1 calc R . .
C5 C 0.6481(3) 1.1178(6) -0.0054(3) 0.0528(13) Uani 1 1 d . . .
H5A H 0.6831 1.1531 0.0414 0.063 Uiso 1 1 calc R . .
H5B H 0.6061 1.0460 0.0118 0.063 Uiso 1 1 calc R . .
C6 C 0.6050(3) 1.2705(7) -0.0429(3) 0.0529(13) Uani 1 1 d . . .
H6A H 0.5652 1.2364 -0.0866 0.063 Uiso 1 1 calc R . .
H6B H 0.5750 1.3248 -0.0043 0.063 Uiso 1 1 calc R . .
C7 C 0.6429(3) 1.5604(6) -0.0477(3) 0.0529(13) Uani 1 1 d . . .
H7A H 0.5834 1.5727 -0.0531 0.063 Uiso 1 1 calc R . .
H7B H 0.6646 1.6400 -0.0824 0.063 Uiso 1 1 calc R . .
C8 C 0.6771(3) 1.5963(6) 0.0354(3) 0.0456(11) Uani 1 1 d . . .
C9 C 0.6413(3) 1.7121(6) 0.0804(3) 0.0549(13) Uani 1 1 d . . .
H9A H 0.5908 1.7589 0.0617 0.066 Uiso 1 1 calc R . .
C10 C 0.6804(4) 1.7577(7) 0.1522(3) 0.0660(16) Uani 1 1 d . . .
H10A H 0.6572 1.8367 0.1825 0.079 Uiso 1 1 calc R . .
C11 C 0.7544(4) 1.6850(7) 0.1788(3) 0.0650(15) Uani 1 1 d . . .
H11A H 0.7824 1.7144 0.2274 0.078 Uiso 1 1 calc R . .
C12 C 0.7864(3) 1.5678(6) 0.1326(3) 0.0520(13) Uani 1 1 d . . .
H12A H 0.8363 1.5182 0.1510 0.062 Uiso 1 1 calc R . .
C13 C 0.8474(3) 1.0218(6) -0.0660(3) 0.0538(13) Uani 1 1 d . . .
H13A H 0.8896 1.0746 -0.0929 0.065 Uiso 1 1 calc R . .
H13B H 0.8409 0.9093 -0.0853 0.065 Uiso 1 1 calc R . .
C14 C 0.8740(3) 1.0199(6) 0.0212(3) 0.0482(12) Uani 1 1 d . . .
C15 C 0.9218(3) 0.8964(7) 0.0581(4) 0.0614(15) Uani 1 1 d . . .
H15A H 0.9404 0.8101 0.0288 0.074 Uiso 1 1 calc R . .
C16 C 0.9418(4) 0.9010(8) 0.1374(4) 0.0685(16) Uani 1 1 d . . .
H16A H 0.9747 0.8187 0.1627 0.082 Uiso 1 1 calc R . .
C17 C 0.9133(4) 1.0264(8) 0.1799(3) 0.0663(16) Uani 1 1 d . . .
H17A H 0.9253 1.0302 0.2345 0.080 Uiso 1 1 calc R . .
C18 C 0.8664(3) 1.1471(7) 0.1400(3) 0.0564(13) Uani 1 1 d . . .
H18A H 0.8474 1.2335 0.1688 0.068 Uiso 1 1 calc R . .
C19 C 0.8941(3) 1.5220(6) -0.0903(3) 0.0486(12) Uani 1 1 d . . .
C20 C 0.9672(3) 1.5902(7) -0.1229(3) 0.0615(15) Uani 1 1 d . . .
H20A H 1.0133 1.5170 -0.1107 0.092 Uiso 1 1 calc R . .
H20B H 0.9804 1.6967 -0.1001 0.092 Uiso 1 1 calc R . .
H20C H 0.9554 1.6009 -0.1791 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'
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'
O O 0.0106 0.0060 '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'
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 Fe1 N3 114.87(15) . . ?
O1 Fe1 N2 96.48(15) . . ?
N3 Fe1 N2 148.63(15) . . ?
O1 Fe1 N1 133.60(15) . . ?
N3 Fe1 N1 78.22(14) . . ?
N2 Fe1 N1 81.00(15) . . ?
O1 Fe1 N4 88.99(15) . . ?
N3 Fe1 N4 103.50(15) . . ?
N2 Fe1 N4 74.57(15) . . ?
N1 Fe1 N4 133.14(14) . . ?
O1 Fe1 O2 55.10(14) . . ?
N3 Fe1 O2 85.66(14) . . ?
N2 Fe1 O2 115.26(14) . . ?
N1 Fe1 O2 83.95(14) . . ?
N4 Fe1 O2 142.71(14) . . ?
C19 O1 Fe1 105.2(3) . . ?
C19 O2 Fe1 79.5(3) . . ?
C7 N1 C6 109.2(4) . . ?
C7 N1 C1 107.4(4) . . ?
C6 N1 C1 111.5(4) . . ?
C7 N1 Fe1 106.3(3) . . ?
C6 N1 Fe1 110.8(3) . . ?
C1 N1 Fe1 111.4(3) . . ?
C13 N2 C3 109.0(4) . . ?
C13 N2 C4 109.9(4) . . ?
C3 N2 C4 111.4(4) . . ?
C13 N2 Fe1 103.2(3) . . ?
C3 N2 Fe1 112.0(3) . . ?
C4 N2 Fe1 110.9(3) . . ?
C12 N3 C8 118.3(4) . . ?
C12 N3 Fe1 127.3(3) . . ?
C8 N3 Fe1 114.3(3) . . ?
C18 N4 C14 117.3(4) . . ?
C18 N4 Fe1 130.1(3) . . ?
C14 N4 Fe1 111.9(3) . . ?
F2 B1 F3 113.2(7) . . ?
F2 B1 F4 109.0(6) . . ?
F3 B1 F4 111.8(6) . . ?
F2 B1 F1 106.7(6) . . ?
F3 B1 F1 106.3(6) . . ?
F4 B1 F1 109.7(6) . . ?
N1 C1 C2 114.8(4) . . ?
C1 C2 C3 116.3(4) . . ?
N2 C3 C2 113.5(4) . . ?
N2 C4 C5 113.1(4) . . ?
C4 C5 C6 118.1(4) . . ?
N1 C6 C5 112.6(4) . . ?
N1 C7 C8 112.0(4) . . ?
N3 C8 C9 121.3(5) . . ?
N3 C8 C7 116.8(4) . . ?
C9 C8 C7 121.7(5) . . ?
C10 C9 C8 119.9(5) . . ?
C9 C10 C11 118.8(5) . . ?
C10 C11 C12 118.9(5) . . ?
N3 C12 C11 122.7(5) . . ?
N2 C13 C14 110.7(4) . . ?
N4 C14 C15 121.7(5) . . ?
N4 C14 C13 115.2(4) . . ?
C15 C14 C13 123.0(5) . . ?
C16 C15 C14 119.7(5) . . ?
C15 C16 C17 119.7(5) . . ?
C16 C17 C18 118.2(5) . . ?
N4 C18 C17 123.4(5) . . ?
O2 C19 O1 120.2(5) . . ?
O2 C19 C20 121.5(5) . . ?
O1 C19 C20 118.2(5) . . ?
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 O1 2.009(4) . ?
Fe1 N3 2.159(4) . ?
Fe1 N2 2.195(4) . ?
Fe1 N1 2.202(4) . ?
Fe1 N4 2.215(4) . ?
Fe1 O2 2.565(4) . ?
O1 C19 1.265(6) . ?
O2 C19 1.240(6) . ?
N1 C7 1.486(6) . ?
N1 C6 1.494(6) . ?
N1 C1 1.494(6) . ?
N2 C13 1.476(6) . ?
N2 C3 1.485(6) . ?
N2 C4 1.493(6) . ?
N3 C12 1.336(6) . ?
N3 C8 1.344(6) . ?
N4 C18 1.339(6) . ?
N4 C14 1.343(6) . ?
B1 F2 1.322(8) . ?
B1 F3 1.330(7) . ?
B1 F4 1.349(8) . ?
B1 F1 1.355(8) . ?
C1 C2 1.507(7) . ?
C2 C3 1.508(8) . ?
C4 C5 1.515(7) . ?
C5 C6 1.525(7) . ?
C7 C8 1.492(7) . ?
C8 C9 1.383(7) . ?
C9 C10 1.365(7) . ?
C10 C11 1.373(8) . ?
C11 C12 1.376(7) . ?
C13 C14 1.502(7) . ?
C14 C15 1.375(7) . ?
C15 C16 1.356(8) . ?
C16 C17 1.360(8) . ?
C17 C18 1.372(7) . ?
C19 C20 1.482(7) . ?
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 O1 C19 -65.2(3) . . . . ?
N2 Fe1 O1 C19 116.0(3) . . . . ?
N1 Fe1 O1 C19 32.3(4) . . . . ?
N4 Fe1 O1 C19 -169.6(3) . . . . ?
O2 Fe1 O1 C19 -0.4(3) . . . . ?
O1 Fe1 O2 C19 0.4(3) . . . . ?
N3 Fe1 O2 C19 124.9(3) . . . . ?
N2 Fe1 O2 C19 -79.4(3) . . . . ?
N1 Fe1 O2 C19 -156.5(3) . . . . ?
N4 Fe1 O2 C19 18.3(4) . . . . ?
O1 Fe1 N1 C7 -86.8(3) . . . . ?
N3 Fe1 N1 C7 26.4(3) . . . . ?
N2 Fe1 N1 C7 -177.2(3) . . . . ?
N4 Fe1 N1 C7 124.0(3) . . . . ?
O2 Fe1 N1 C7 -60.4(3) . . . . ?
O1 Fe1 N1 C6 154.6(3) . . . . ?
N3 Fe1 N1 C6 -92.1(3) . . . . ?
N2 Fe1 N1 C6 64.2(3) . . . . ?
N4 Fe1 N1 C6 5.4(4) . . . . ?
O2 Fe1 N1 C6 -178.9(3) . . . . ?
O1 Fe1 N1 C1 29.9(4) . . . . ?
N3 Fe1 N1 C1 143.1(3) . . . . ?
N2 Fe1 N1 C1 -60.5(3) . . . . ?
N4 Fe1 N1 C1 -119.3(3) . . . . ?
O2 Fe1 N1 C1 56.3(3) . . . . ?
O1 Fe1 N2 C13 45.9(3) . . . . ?
N3 Fe1 N2 C13 -131.9(3) . . . . ?
N1 Fe1 N2 C13 179.1(3) . . . . ?
N4 Fe1 N2 C13 -41.2(3) . . . . ?
O2 Fe1 N2 C13 100.2(3) . . . . ?
O1 Fe1 N2 C3 -71.2(3) . . . . ?
N3 Fe1 N2 C3 111.0(4) . . . . ?
N1 Fe1 N2 C3 62.0(3) . . . . ?
N4 Fe1 N2 C3 -158.3(3) . . . . ?
O2 Fe1 N2 C3 -16.8(4) . . . . ?
O1 Fe1 N2 C4 163.6(3) . . . . ?
N3 Fe1 N2 C4 -14.3(5) . . . . ?
N1 Fe1 N2 C4 -63.2(3) . . . . ?
N4 Fe1 N2 C4 76.5(3) . . . . ?
O2 Fe1 N2 C4 -142.1(3) . . . . ?
O1 Fe1 N3 C12 -57.1(4) . . . . ?
N2 Fe1 N3 C12 120.5(4) . . . . ?
N1 Fe1 N3 C12 170.0(4) . . . . ?
N4 Fe1 N3 C12 38.1(4) . . . . ?
O2 Fe1 N3 C12 -105.2(4) . . . . ?
O1 Fe1 N3 C8 121.4(3) . . . . ?
N2 Fe1 N3 C8 -61.0(5) . . . . ?
N1 Fe1 N3 C8 -11.5(3) . . . . ?
N4 Fe1 N3 C8 -143.4(3) . . . . ?
O2 Fe1 N3 C8 73.2(3) . . . . ?
O1 Fe1 N4 C18 103.0(4) . . . . ?
N3 Fe1 N4 C18 -12.3(5) . . . . ?
N2 Fe1 N4 C18 -160.0(5) . . . . ?
N1 Fe1 N4 C18 -98.7(4) . . . . ?
O2 Fe1 N4 C18 88.4(5) . . . . ?
O1 Fe1 N4 C14 -66.9(3) . . . . ?
N3 Fe1 N4 C14 177.7(3) . . . . ?
N2 Fe1 N4 C14 30.1(3) . . . . ?
N1 Fe1 N4 C14 91.3(3) . . . . ?
O2 Fe1 N4 C14 -81.5(4) . . . . ?
C7 N1 C1 C2 -175.7(4) . . . . ?
C6 N1 C1 C2 -56.0(6) . . . . ?
Fe1 N1 C1 C2 68.4(5) . . . . ?
N1 C1 C2 C3 -58.9(7) . . . . ?
C13 N2 C3 C2 176.6(4) . . . . ?
C4 N2 C3 C2 55.1(6) . . . . ?
Fe1 N2 C3 C2 -69.9(5) . . . . ?
C1 C2 C3 N2 59.0(6) . . . . ?
C13 N2 C4 C5 129.7(4) . . . . ?
C3 N2 C4 C5 -109.3(5) . . . . ?
Fe1 N2 C4 C5 16.3(5) . . . . ?
N2 C4 C5 C6 58.8(6) . . . . ?
C7 N1 C6 C5 -134.8(4) . . . . ?
C1 N1 C6 C5 106.6(5) . . . . ?
Fe1 N1 C6 C5 -18.1(5) . . . . ?
C4 C5 C6 N1 -57.5(6) . . . . ?
C6 N1 C7 C8 81.4(5) . . . . ?
C1 N1 C7 C8 -157.5(4) . . . . ?
Fe1 N1 C7 C8 -38.1(5) . . . . ?
C12 N3 C8 C9 -2.4(7) . . . . ?
Fe1 N3 C8 C9 178.9(4) . . . . ?
C12 N3 C8 C7 171.5(4) . . . . ?
Fe1 N3 C8 C7 -7.1(5) . . . . ?
N1 C7 C8 N3 31.8(6) . . . . ?
N1 C7 C8 C9 -154.3(4) . . . . ?
N3 C8 C9 C10 2.4(8) . . . . ?
C7 C8 C9 C10 -171.2(5) . . . . ?
C8 C9 C10 C11 -0.9(8) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C8 N3 C12 C11 1.0(8) . . . . ?
Fe1 N3 C12 C11 179.4(4) . . . . ?
C10 C11 C12 N3 0.5(8) . . . . ?
C3 N2 C13 C14 168.6(4) . . . . ?
C4 N2 C13 C14 -69.0(5) . . . . ?
Fe1 N2 C13 C14 49.4(4) . . . . ?
C18 N4 C14 C15 -1.3(7) . . . . ?
Fe1 N4 C14 C15 170.0(4) . . . . ?
C18 N4 C14 C13 177.6(4) . . . . ?
Fe1 N4 C14 C13 -11.0(5) . . . . ?
N2 C13 C14 N4 -26.8(6) . . . . ?
N2 C13 C14 C15 152.1(5) . . . . ?
N4 C14 C15 C16 0.5(8) . . . . ?
C13 C14 C15 C16 -178.4(5) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
C15 C16 C17 C18 -1.5(9) . . . . ?
C14 N4 C18 C17 0.8(8) . . . . ?
Fe1 N4 C18 C17 -168.8(4) . . . . ?
C16 C17 C18 N4 0.7(9) . . . . ?
Fe1 O2 C19 O1 -0.6(4) . . . . ?
Fe1 O2 C19 C20 -179.4(5) . . . . ?
Fe1 O1 C19 O2 0.7(6) . . . . ?
Fe1 O1 C19 C20 179.6(4) . . . . ?
