#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:46:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179262 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318268.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_4318268
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            'C19 H25 B F4 Fe N4 O2'
_chemical_formula_weight         484.09
_chemical_name_common            '[(L8py2)Fe(O2CH)]BF4 (3)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.889(2)
_cell_length_b                   13.666(2)
_cell_length_c                   14.078(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.18
_cell_measurement_theta_min      10.46
_cell_volume                     2159.8(6)
_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  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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4457
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.14
_diffrn_standards_interval_time  '5400 seconds'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9225
_exptl_absorpt_correction_type   'psi-scan corrections'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0633
_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)+(0.0596P)²+0.9308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                2721
_reflns_number_total             4248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025517l_s1_3.cif
_cod_data_source_block           compd3
_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               4318268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.73051(5) 0.86880(4) 0.77074(4) 0.0508(2) Uani 1 1 d . . .
N1 N 0.8611(3) 0.9779(3) 0.7554(3) 0.0637(10) Uani 1 1 d . A .
N2 N 0.8794(3) 0.7696(3) 0.7818(2) 0.0570(9) Uani 1 1 d . A .
N3 N 0.6192(3) 0.9839(3) 0.6873(3) 0.0592(9) Uani 1 1 d . A .
N4 N 0.6431(3) 0.7324(3) 0.7019(3) 0.0603(9) Uani 1 1 d . A .
C1 C 0.9738(5) 0.9780(4) 0.8437(4) 0.0875(17) Uani 1 1 d . . .
H1A H 0.9534 0.9872 0.9044 0.105 Uiso 1 1 calc R A .
H1B H 1.0216 1.0336 0.8375 0.105 Uiso 1 1 calc R . .
C2 C 1.0481(4) 0.8873(5) 0.8556(4) 0.096(2) Uani 1 1 d . A .
H2A H 1.1191 0.8956 0.9138 0.115 Uiso 1 1 calc R . .
H2B H 1.0735 0.8809 0.7971 0.115 Uiso 1 1 calc R . .
C3 C 0.9878(4) 0.7936(5) 0.8682(4) 0.0867(17) Uani 1 1 d . . .
H3A H 1.0443 0.7402 0.8777 0.104 Uiso 1 1 calc R A .
H3B H 0.9658 0.7984 0.9285 0.104 Uiso 1 1 calc R . .
C4 C 0.9049(4) 0.7694(3) 0.6845(3) 0.0605(12) Uani 1 1 d . . .
H4A H 0.8736 0.7097 0.6482 0.073 Uiso 1 1 calc R A .
H4B H 0.9905 0.7696 0.6987 0.073 Uiso 1 1 calc R . .
C5 C 0.8512(4) 0.8565(3) 0.6184(3) 0.0579(11) Uani 1 1 d . A .
H5A H 0.8706 0.8503 0.5570 0.069 Uiso 1 1 calc R . .
H5B H 0.7652 0.8514 0.5999 0.069 Uiso 1 1 calc R . .
C6 C 0.8866(4) 0.9585(4) 0.6597(3) 0.0666(13) Uani 1 1 d . . .
H6A H 0.9711 0.9674 0.6717 0.080 Uiso 1 1 calc R A .
H6B H 0.8441 1.0060 0.6095 0.080 Uiso 1 1 calc R . .
C7 C 0.8039(5) 1.0733(4) 0.7519(4) 0.0880(17) Uani 1 1 d . . .
H7A H 0.8433 1.1212 0.7229 0.106 Uiso 1 1 calc R A .
H7B H 0.8125 1.0941 0.8199 0.106 Uiso 1 1 calc R . .
C8 C 0.6744(5) 1.0696(4) 0.6910(4) 0.0671(13) Uani 1 1 d . A .
C9 C 0.6111(7) 1.1520(4) 0.6458(5) 0.0963(19) Uani 1 1 d . . .
H9A H 0.6506 1.2111 0.6477 0.116 Uiso 1 1 calc R A .
C10 C 0.4900(7) 1.1466(5) 0.5983(5) 0.099(2) Uani 1 1 d . A .
H10A H 0.4469 1.2017 0.5684 0.119 Uiso 1 1 calc R . .
C11 C 0.4346(5) 1.0594(5) 0.5957(4) 0.0885(18) Uani 1 1 d . . .
H11A H 0.3528 1.0536 0.5640 0.106 Uiso 1 1 calc R A .
C12 C 0.5007(4) 0.9807(4) 0.6403(4) 0.0733(14) Uani 1 1 d . A .
H12A H 0.4620 0.9212 0.6381 0.088 Uiso 1 1 calc R . .
C13 C 0.8365(5) 0.6728(4) 0.8003(4) 0.0747(14) Uani 1 1 d . . .
H13A H 0.8376 0.6693 0.8694 0.090 Uiso 1 1 calc R A .
H13B H 0.8896 0.6227 0.7908 0.090 Uiso 1 1 calc R . .
C14 C 0.7129(5) 0.6537(3) 0.7309(4) 0.0665(13) Uani 1 1 d . A .
C15 C 0.6722(7) 0.5600(4) 0.7032(4) 0.0852(17) Uani 1 1 d . . .
H15A H 0.7235 0.5070 0.7238 0.102 Uiso 1 1 calc R A .
C16 C 0.5569(8) 0.5455(5) 0.6457(5) 0.103(2) Uani 1 1 d . A .
H16A H 0.5282 0.4825 0.6273 0.123 Uiso 1 1 calc R . .
C17 C 0.4842(6) 0.6238(5) 0.6153(5) 0.0977(19) Uani 1 1 d . . .
H17A H 0.4049 0.6156 0.5758 0.117 Uiso 1 1 calc R A .
C18 C 0.5298(5) 0.7162(4) 0.6442(4) 0.0829(16) Uani 1 1 d . A .
H18A H 0.4796 0.7698 0.6227 0.099 Uiso 1 1 calc R . .
C19 C 0.7175(6) 0.8920(5) 0.9608(4) 0.075(2) Uani 0.773(13) 1 d P A 1
H19A H 0.7022 0.8771 1.0198 0.090 Uiso 0.773(13) 1 calc PR A 1
O1 O 0.6906(6) 0.8320(5) 0.8924(4) 0.086(2) Uani 0.773(13) 1 d P A 1
O2 O 0.7631(6) 0.9698(6) 0.9547(9) 0.130(3) Uani 0.773(13) 1 d P A 1
C19A C 0.7175(6) 0.8920(5) 0.9608(4) 0.075(2) Uani 0.23 1 d P A 2
H19B H 0.7015 0.9207 1.0149 0.090 Uiso 0.227(13) 1 calc PR A 2
O1A O 0.705(3) 0.9383(19) 0.8887(16) 0.104(11) Uani 0.227(13) 1 d P A 2
O2A O 0.750(3) 0.810(2) 0.968(3) 0.163(12) Uani 0.227(13) 1 d P A 2
B1 B 0.7985(5) 0.3375(4) 0.8989(4) 0.0799(18) Uani 1 1 d D . .
F1 F 0.8580(10) 0.4225(7) 0.9066(10) 0.176(5) Uani 0.714(16) 1 d PD B 1
F2 F 0.8717(9) 0.2609(6) 0.9062(4) 0.126(4) Uani 0.714(16) 1 d PD B 1
F3 F 0.7453(6) 0.3387(8) 0.9694(5) 0.122(3) Uani 0.714(16) 1 d PD B 1
F4 F 0.7085(7) 0.3398(6) 0.8095(5) 0.113(3) Uani 0.714(16) 1 d PD B 1
F1A F 0.756(3) 0.259(2) 0.9338(19) 0.209(18) Uani 0.286(16) 1 d PD B 2
F2A F 0.789(4) 0.4244(16) 0.939(2) 0.27(2) Uani 0.286(16) 1 d PD B 2
F3A F 0.9168(7) 0.344(3) 0.9444(18) 0.199(17) Uani 0.286(16) 1 d PD B 2
F4A F 0.785(3) 0.3447(17) 0.8009(9) 0.143(9) Uani 0.286(16) 1 d PD B 2
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 O1A 42.9(7) . . ?
O1 Fe1 N3 112.3(2) . . ?
O1A Fe1 N3 82.6(5) . . ?
O1 Fe1 N2 101.5(2) . . ?
O1A Fe1 N2 124.7(7) . . ?
N3 Fe1 N2 146.27(13) . . ?
O1 Fe1 N4 87.32(18) . . ?
O1A Fe1 N4 125.7(10) . . ?
N3 Fe1 N4 105.32(15) . . ?
N2 Fe1 N4 76.13(14) . . ?
O1 Fe1 N1 128.97(18) . . ?
O1A Fe1 N1 93.7(10) . . ?
N3 Fe1 N1 77.21(15) . . ?
N2 Fe1 N1 81.23(14) . . ?
N4 Fe1 N1 140.62(13) . . ?
O1 Fe1 O2 48.5(2) . . ?
O1A Fe1 O2 15.6(10) . . ?
N3 Fe1 O2 91.0(2) . . ?
N2 Fe1 O2 111.72(19) . . ?
N4 Fe1 O2 135.7(2) . . ?
N1 Fe1 O2 82.7(2) . . ?
C7 N1 C1 107.8(4) . . ?
C7 N1 C6 110.9(4) . . ?
C1 N1 C6 110.8(4) . . ?
C7 N1 Fe1 105.7(3) . . ?
C1 N1 Fe1 112.6(3) . . ?
C6 N1 Fe1 109.0(3) . . ?
C13 N2 C3 108.1(4) . . ?
C13 N2 C4 110.3(4) . . ?
C3 N2 C4 111.5(4) . . ?
C13 N2 Fe1 104.4(3) . . ?
C3 N2 Fe1 112.5(3) . . ?
C4 N2 Fe1 109.7(2) . . ?
C8 N3 C12 118.0(4) . . ?
C8 N3 Fe1 114.6(3) . . ?
C12 N3 Fe1 127.2(3) . . ?
C14 N4 C18 116.8(4) . . ?
C14 N4 Fe1 113.1(3) . . ?
C18 N4 Fe1 129.8(4) . . ?
N1 C1 C2 115.2(4) . . ?
C1 C2 C3 115.5(4) . . ?
N2 C3 C2 114.1(4) . . ?
N2 C4 C5 112.9(3) . . ?
C6 C5 C4 118.6(4) . . ?
N1 C6 C5 113.2(3) . . ?
N1 C7 C8 111.6(4) . . ?
N3 C8 C9 120.6(5) . . ?
N3 C8 C7 116.9(4) . . ?
C9 C8 C7 122.4(5) . . ?
C10 C9 C8 120.2(6) . . ?
C11 C10 C9 118.8(5) . . ?
C10 C11 C12 118.7(6) . . ?
N3 C12 C11 123.7(5) . . ?
N2 C13 C14 111.4(4) . . ?
N4 C14 C15 122.4(5) . . ?
N4 C14 C13 115.9(4) . . ?
C15 C14 C13 121.6(5) . . ?
C16 C15 C14 119.7(6) . . ?
C17 C16 C15 119.2(6) . . ?
C16 C17 C18 118.8(6) . . ?
N4 C18 C17 123.1(6) . . ?
O2 C19 O1 122.7(7) . . ?
C19 O1 Fe1 115.7(5) . . ?
C19 O2 Fe1 73.0(5) . . ?
F2A B1 F4A 111.6(19) . . ?
F2A B1 F3 63.4(17) . . ?
F4A B1 F3 146.7(15) . . ?
F2A B1 F1A 118(2) . . ?
F4A B1 F1A 120.2(17) . . ?
F3 B1 F1A 54.2(16) . . ?
F2A B1 F3A 87.9(19) . . ?
F4A B1 F3A 103.7(15) . . ?
F3 B1 F3A 108.8(11) . . ?
F1A B1 F3A 109.6(14) . . ?
F2A B1 F2 143.6(16) . . ?
F4A B1 F2 89.5(12) . . ?
F3 B1 F2 113.8(6) . . ?
F1A B1 F2 70.1(17) . . ?
F3A B1 F2 57.5(15) . . ?
F2A B1 F1 46.6(16) . . ?
F4A B1 F1 84.3(12) . . ?
F3 B1 F1 107.0(7) . . ?
F1A B1 F1 155.4(13) . . ?
F3A B1 F1 57.7(13) . . ?
F2 B1 F1 110.9(7) . . ?
F2A B1 F4 102.6(15) . . ?
F4A B1 F4 41.7(11) . . ?
F3 B1 F4 105.4(6) . . ?
F1A B1 F4 94.7(10) . . ?
F3A B1 F4 145.3(10) . . ?
F2 B1 F4 112.5(6) . . ?
F1 B1 F4 106.7(7) . . ?
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 1.987(5) . ?
Fe1 O1A 2.023(19) . ?
Fe1 N3 2.140(4) . ?
Fe1 N2 2.195(3) . ?
Fe1 N4 2.198(4) . ?
Fe1 N1 2.214(4) . ?
Fe1 O2 2.846(10) . ?
N1 C7 1.465(6) . ?
N1 C1 1.498(6) . ?
N1 C6 1.499(5) . ?
N2 C13 1.471(6) . ?
N2 C3 1.488(6) . ?
N2 C4 1.496(5) . ?
N3 C8 1.336(6) . ?
N3 C12 1.345(5) . ?
N4 C14 1.337(5) . ?
N4 C18 1.343(6) . ?
C1 C2 1.499(7) . ?
C2 C3 1.506(7) . ?
C4 C5 1.516(6) . ?
C5 C6 1.516(6) . ?
C7 C8 1.496(7) . ?
C8 C9 1.387(7) . ?
C9 C10 1.375(8) . ?
C10 C11 1.356(8) . ?
C11 C12 1.358(7) . ?
C13 C14 1.496(7) . ?
C14 C15 1.379(7) . ?
C15 C16 1.358(8) . ?
C16 C17 1.353(8) . ?
C17 C18 1.382(7) . ?
C19 O2 1.209(8) . ?
C19 O1 1.223(8) . ?
B1 F2A 1.334(8) . ?
B1 F4A 1.339(7) . ?
B1 F3 1.341(6) . ?
B1 F1A 1.342(8) . ?
B1 F3A 1.343(8) . ?
B1 F2 1.344(5) . ?
B1 F1 1.346(6) . ?
B1 F4 1.358(6) . ?
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 Fe1 N1 C7 -78.0(4) . . . . ?
O1A Fe1 N1 C7 -51.1(7) . . . . ?
N3 Fe1 N1 C7 30.5(3) . . . . ?
N2 Fe1 N1 C7 -175.7(3) . . . . ?
N4 Fe1 N1 C7 129.1(3) . . . . ?
O2 Fe1 N1 C7 -62.3(4) . . . . ?
O1 Fe1 N1 C1 39.4(5) . . . . ?
O1A Fe1 N1 C1 66.3(7) . . . . ?
N3 Fe1 N1 C1 147.8(3) . . . . ?
N2 Fe1 N1 C1 -58.3(3) . . . . ?
N4 Fe1 N1 C1 -113.5(3) . . . . ?
O2 Fe1 N1 C1 55.1(4) . . . . ?
O1 Fe1 N1 C6 162.8(4) . . . . ?
O1A Fe1 N1 C6 -170.4(7) . . . . ?
N3 Fe1 N1 C6 -88.8(3) . . . . ?
N2 Fe1 N1 C6 65.1(3) . . . . ?
N4 Fe1 N1 C6 9.9(4) . . . . ?
O2 Fe1 N1 C6 178.5(3) . . . . ?
O1 Fe1 N2 C13 48.8(3) . . . . ?
O1A Fe1 N2 C13 88.6(12) . . . . ?
N3 Fe1 N2 C13 -132.4(3) . . . . ?
N4 Fe1 N2 C13 -35.5(3) . . . . ?
N1 Fe1 N2 C13 177.0(3) . . . . ?
O2 Fe1 N2 C13 98.5(3) . . . . ?
O1 Fe1 N2 C3 -68.2(4) . . . . ?
O1A Fe1 N2 C3 -28.4(12) . . . . ?
N3 Fe1 N2 C3 110.6(4) . . . . ?
N4 Fe1 N2 C3 -152.5(3) . . . . ?
N1 Fe1 N2 C3 60.0(3) . . . . ?
O2 Fe1 N2 C3 -18.4(4) . . . . ?
O1 Fe1 N2 C4 167.1(3) . . . . ?
O1A Fe1 N2 C4 -153.2(11) . . . . ?
N3 Fe1 N2 C4 -14.1(4) . . . . ?
N4 Fe1 N2 C4 82.8(3) . . . . ?
N1 Fe1 N2 C4 -64.8(3) . . . . ?
O2 Fe1 N2 C4 -143.2(3) . . . . ?
O1 Fe1 N3 C8 109.8(3) . . . . ?
O1A Fe1 N3 C8 78.1(11) . . . . ?
N2 Fe1 N3 C8 -68.9(4) . . . . ?
N4 Fe1 N3 C8 -156.8(3) . . . . ?
N1 Fe1 N3 C8 -17.4(3) . . . . ?
O2 Fe1 N3 C8 64.9(3) . . . . ?
O1 Fe1 N3 C12 -64.2(4) . . . . ?
O1A Fe1 N3 C12 -95.8(11) . . . . ?
N2 Fe1 N3 C12 117.1(4) . . . . ?
N4 Fe1 N3 C12 29.2(4) . . . . ?
N1 Fe1 N3 C12 168.7(4) . . . . ?
O2 Fe1 N3 C12 -109.1(4) . . . . ?
O1 Fe1 N4 C14 -80.7(4) . . . . ?
O1A Fe1 N4 C14 -101.2(8) . . . . ?
N3 Fe1 N4 C14 166.9(3) . . . . ?
N2 Fe1 N4 C14 21.8(3) . . . . ?
N1 Fe1 N4 C14 78.5(4) . . . . ?
O2 Fe1 N4 C14 -85.2(4) . . . . ?
O1 Fe1 N4 C18 92.5(5) . . . . ?
O1A Fe1 N4 C18 72.0(9) . . . . ?
N3 Fe1 N4 C18 -19.9(4) . . . . ?
N2 Fe1 N4 C18 -165.0(4) . . . . ?
N1 Fe1 N4 C18 -108.3(4) . . . . ?
O2 Fe1 N4 C18 87.9(5) . . . . ?
C7 N1 C1 C2 -176.7(4) . . . . ?
C6 N1 C1 C2 -55.2(6) . . . . ?
Fe1 N1 C1 C2 67.1(5) . . . . ?
N1 C1 C2 C3 -59.3(6) . . . . ?
C13 N2 C3 C2 175.0(4) . . . . ?
C4 N2 C3 C2 53.6(6) . . . . ?
Fe1 N2 C3 C2 -70.2(5) . . . . ?
C1 C2 C3 N2 60.5(6) . . . . ?
C13 N2 C4 C5 132.0(4) . . . . ?
C3 N2 C4 C5 -107.8(4) . . . . ?
Fe1 N2 C4 C5 17.5(4) . . . . ?
N2 C4 C5 C6 58.4(5) . . . . ?
C7 N1 C6 C5 -134.2(4) . . . . ?
C1 N1 C6 C5 106.1(5) . . . . ?
Fe1 N1 C6 C5 -18.3(4) . . . . ?
C4 C5 C6 N1 -57.6(5) . . . . ?
C1 N1 C7 C8 -160.3(4) . . . . ?
C6 N1 C7 C8 78.2(5) . . . . ?
Fe1 N1 C7 C8 -39.8(5) . . . . ?
C12 N3 C8 C9 -1.2(7) . . . . ?
Fe1 N3 C8 C9 -175.7(4) . . . . ?
C12 N3 C8 C7 174.4(4) . . . . ?
Fe1 N3 C8 C7 -0.1(5) . . . . ?
N1 C7 C8 N3 28.5(6) . . . . ?
N1 C7 C8 C9 -156.0(5) . . . . ?
N3 C8 C9 C10 1.2(8) . . . . ?
C7 C8 C9 C10 -174.1(5) . . . . ?
C8 C9 C10 C11 -0.7(9) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
C8 N3 C12 C11 0.6(7) . . . . ?
Fe1 N3 C12 C11 174.4(4) . . . . ?
C10 C11 C12 N3 0.0(8) . . . . ?
C3 N2 C13 C14 166.0(4) . . . . ?
C4 N2 C13 C14 -71.8(4) . . . . ?
Fe1 N2 C13 C14 46.0(4) . . . . ?
C18 N4 C14 C15 0.4(7) . . . . ?
Fe1 N4 C14 C15 174.5(3) . . . . ?
C18 N4 C14 C13 -176.4(4) . . . . ?
Fe1 N4 C14 C13 -2.2(5) . . . . ?
N2 C13 C14 N4 -30.7(6) . . . . ?
N2 C13 C14 C15 152.5(4) . . . . ?
N4 C14 C15 C16 -1.0(8) . . . . ?
C13 C14 C15 C16 175.5(5) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C14 N4 C18 C17 0.4(7) . . . . ?
Fe1 N4 C18 C17 -172.6(4) . . . . ?
C16 C17 C18 N4 -0.5(9) . . . . ?
O2 C19 O1 Fe1 1.5(11) . . . . ?
O1A Fe1 O1 C19 -21.2(13) . . . . ?
N3 Fe1 O1 C19 -71.1(6) . . . . ?
N2 Fe1 O1 C19 108.2(6) . . . . ?
N4 Fe1 O1 C19 -176.5(6) . . . . ?
N1 Fe1 O1 C19 20.3(8) . . . . ?
O2 Fe1 O1 C19 -0.7(5) . . . . ?
O1 C19 O2 Fe1 -1.0(7) . . . . ?
O1 Fe1 O2 C19 0.7(5) . . . . ?
O1A Fe1 O2 C19 63(3) . . . . ?
N3 Fe1 O2 C19 120.0(5) . . . . ?
N2 Fe1 O2 C19 -85.5(5) . . . . ?
N4 Fe1 O2 C19 6.7(7) . . . . ?
N1 Fe1 O2 C19 -163.0(5) . . . . ?
