#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:45:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179126 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308844.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_4308844
loop_
_publ_author_name
'Musa S. Shongwe'
'Catherine H. Kaschula'
'Michael S. Adsetts'
'Eric W. Ainscough'
'Andrew M. Brodie'
'Michael J. Morris'
_publ_contact_author_address
;
Department of Chemistry
College of Science
Sultan Qaboos University
P O Box 36
Al-Khod 123
Muscat
Sultanate of Oman
;
_publ_contact_author_email       musa@squ.edu.om
_publ_contact_author_name        'Dr Musa S. Shongwe'
_publ_section_title
;
A Phenolate-Induced Trans Influence: Crystallographic Evidence for
Unusual Asymmetric Coordination of an α-Diimine in Ternary Complexes of
Iron(III) Possessing Biologically Relevant Hetero-Donor N-Centered Tripodal
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3070
_journal_page_last               3079
_journal_paper_doi               10.1021/ic048835o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C26 H18 Br4 Fe N3 O4, C2 H3 N'
_chemical_formula_sum            'C28 H21 Br4 Fe N4 O4'
_chemical_formula_weight         852.98
_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                95.7760(10)
_cell_angle_beta                 96.7920(10)
_cell_angle_gamma                104.7670(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7294(6)
_cell_length_b                   11.2504(6)
_cell_length_c                   12.9565(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1487.71(15)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'BRUKER CCD 1K area detector'
_diffrn_measurement_method       'ω 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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8055
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    5.920
_exptl_absorpt_correction_T_max  0.6179
_exptl_absorpt_correction_T_min  0.2005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03 (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0758P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                3934
_reflns_number_total             5342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048835osi20050202_031110_1.cif
_cod_data_source_block           bi08
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308844
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 0.26319(7) 0.12920(7) 0.32957(6) 0.0284(2) Uani 1 1 d . . .
N1 N 0.2351(4) 0.1866(4) 0.1712(3) 0.0298(10) Uani 1 1 d . . .
N2 N 0.2624(4) 0.0562(4) 0.4752(3) 0.0312(10) Uani 1 1 d . . .
N3 N 0.1266(4) 0.2102(4) 0.4171(4) 0.0352(11) Uani 1 1 d . . .
N4 N 0.0564(12) 0.5118(10) 0.2172(11) 0.168(5) Uani 1 1 d . . .
O1 O 0.3906(3) 0.2823(3) 0.3709(3) 0.0366(9) Uani 1 1 d . . .
O2 O 0.3726(3) 0.0281(3) 0.2833(3) 0.0364(9) Uani 1 1 d . . .
O3 O -0.0676(4) -0.0556(4) 0.1330(3) 0.0504(11) Uani 1 1 d . . .
O4 O 0.1005(3) 0.0014(3) 0.2608(3) 0.0345(9) Uani 1 1 d . . .
Br1 Br 0.65375(6) 0.41685(6) 0.49875(5) 0.0499(2) Uani 1 1 d . . .
Br2 Br 0.69309(7) 0.67888(7) 0.14909(6) 0.0696(3) Uani 1 1 d . . .
Br3 Br 0.41194(8) -0.23169(6) 0.29895(6) 0.0604(2) Uani 1 1 d . . .
Br4 Br 0.28441(9) -0.27945(7) -0.14061(6) 0.0736(3) Uani 1 1 d . . .
C1 C 0.4559(5) 0.3677(4) 0.3207(4) 0.0332(12) Uani 1 1 d . . .
C2 C 0.5802(5) 0.4416(5) 0.3646(4) 0.0359(13) Uani 1 1 d . . .
C3 C 0.6523(6) 0.5335(5) 0.3139(5) 0.0434(15) Uani 1 1 d . . .
H3 H 0.7352 0.5807 0.3446 0.052 Uiso 1 1 calc R . .
C4 C 0.5981(6) 0.5524(5) 0.2183(5) 0.0416(14) Uani 1 1 d . . .
C5 C 0.4760(6) 0.4823(5) 0.1708(5) 0.0395(14) Uani 1 1 d . . .
H5 H 0.4415 0.4954 0.1049 0.047 Uiso 1 1 calc R . .
C6 C 0.4046(5) 0.3913(5) 0.2233(4) 0.0337(12) Uani 1 1 d . . .
C7 C 0.2662(5) 0.3243(5) 0.1751(4) 0.0359(13) Uani 1 1 d . . .
H7A H 0.2072 0.3547 0.2152 0.043 Uiso 1 1 calc R . .
H7B H 0.2510 0.3439 0.1043 0.043 Uiso 1 1 calc R . .
C8 C 0.0971(5) 0.1288(5) 0.1244(5) 0.0397(14) Uani 1 1 d . . .
H8A H 0.0921 0.1044 0.0497 0.048 Uiso 1 1 calc R . .
H8B H 0.0473 0.1889 0.1336 0.048 Uiso 1 1 calc R . .
C9 C 0.0372(5) 0.0141(5) 0.1758(4) 0.0353(12) Uani 1 1 d . . .
C10 C 0.3252(6) 0.1446(5) 0.1051(4) 0.0369(13) Uani 1 1 d . . .
H10A H 0.4137 0.1924 0.1330 0.044 Uiso 1 1 calc R . .
H10B H 0.3058 0.1641 0.0348 0.044 Uiso 1 1 calc R . .
C11 C 0.3198(5) 0.0085(5) 0.0977(4) 0.0341(12) Uani 1 1 d . . .
C12 C 0.3001(6) -0.0617(5) 0.0006(5) 0.0412(14) Uani 1 1 d . . .
H12 H 0.2761 -0.0294 -0.0596 0.049 Uiso 1 1 calc R . .
C13 C 0.3160(6) -0.1801(6) -0.0068(5) 0.0474(15) Uani 1 1 d . . .
C14 C 0.3509(6) -0.2292(6) 0.0809(5) 0.0489(16) Uani 1 1 d . . .
H14 H 0.3628 -0.3086 0.0752 0.059 Uiso 1 1 calc R . .
C15 C 0.3683(6) -0.1596(5) 0.1777(5) 0.0405(14) Uani 1 1 d . . .
C16 C 0.3533(5) -0.0394(5) 0.1913(4) 0.0338(12) Uani 1 1 d . . .
C17 C 0.3352(5) -0.0222(5) 0.4998(5) 0.0394(14) Uani 1 1 d . . .
H17 H 0.3856 -0.0452 0.4518 0.047 Uiso 1 1 calc R . .
C18 C 0.3362(6) -0.0694(6) 0.5955(5) 0.0488(16) Uani 1 1 d . . .
H18 H 0.3859 -0.1237 0.6113 0.059 Uiso 1 1 calc R . .
C19 C 0.2619(7) -0.0336(6) 0.6657(5) 0.0533(17) Uani 1 1 d . . .
H19 H 0.2620 -0.0632 0.7302 0.064 Uiso 1 1 calc R . .
C20 C 0.1877(6) 0.0453(6) 0.6415(5) 0.0485(16) Uani 1 1 d . . .
H20 H 0.1377 0.0698 0.6892 0.058 Uiso 1 1 calc R . .
C21 C 0.1885(5) 0.0880(5) 0.5447(4) 0.0342(12) Uani 1 1 d . . .
C22 C 0.1099(5) 0.1722(5) 0.5113(4) 0.0351(12) Uani 1 1 d . . .
C23 C 0.0244(6) 0.2087(6) 0.5715(5) 0.0493(16) Uani 1 1 d . . .
H23 H 0.0133 0.1796 0.6354 0.059 Uiso 1 1 calc R . .
C24 C -0.0437(6) 0.2882(7) 0.5363(6) 0.0574(18) Uani 1 1 d . . .
H24 H -0.1003 0.3144 0.5767 0.069 Uiso 1 1 calc R . .
C25 C -0.0280(7) 0.3289(6) 0.4410(6) 0.0573(18) Uani 1 1 d . . .
H25 H -0.0736 0.3824 0.4153 0.069 Uiso 1 1 calc R . .
C26 C 0.0581(6) 0.2874(6) 0.3845(5) 0.0502(16) Uani 1 1 d . . .
H26 H 0.0691 0.3148 0.3200 0.060 Uiso 1 1 calc R . .
C27 C 0.0410(10) 0.5826(10) 0.1675(9) 0.096(3) Uani 1 1 d . . .
C28 C 0.0206(11) 0.6728(11) 0.1017(11) 0.142(5) Uani 1 1 d . . .
H28A H 0.1023 0.7157 0.0825 0.213 Uiso 1 1 calc R . .
H28B H -0.0153 0.7313 0.1389 0.213 Uiso 1 1 calc R . .
H28C H -0.0389 0.6320 0.0395 0.213 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'
Br Br -0.2901 2.4595 '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'
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'
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 O2 99.57(16) . . ?
O1 Fe1 O4 161.74(15) . . ?
O2 Fe1 O4 92.12(16) . . ?
O1 Fe1 N2 100.19(15) . . ?
O2 Fe1 N2 90.84(16) . . ?
O4 Fe1 N2 93.56(15) . . ?
O1 Fe1 N1 87.56(15) . . ?
O2 Fe1 N1 90.95(15) . . ?
O4 Fe1 N1 78.22(14) . . ?
N2 Fe1 N1 171.65(15) . . ?
O1 Fe1 N3 87.81(16) . . ?
O2 Fe1 N3 163.96(15) . . ?
O4 Fe1 N3 84.55(16) . . ?
N2 Fe1 N3 73.77(16) . . ?
N1 Fe1 N3 103.65(16) . . ?
C8 N1 C7 110.2(4) . . ?
C8 N1 C10 110.8(4) . . ?
C7 N1 C10 106.4(4) . . ?
C8 N1 Fe1 107.4(3) . . ?
C7 N1 Fe1 112.3(3) . . ?
C10 N1 Fe1 109.8(3) . . ?
C21 N2 C17 118.8(5) . . ?
C21 N2 Fe1 119.9(3) . . ?
C17 N2 Fe1 121.3(4) . . ?
C26 N3 C22 117.0(5) . . ?
C26 N3 Fe1 127.5(4) . . ?
C22 N3 Fe1 115.5(3) . . ?
C1 O1 Fe1 134.7(3) . . ?
C16 O2 Fe1 125.5(3) . . ?
C9 O4 Fe1 121.7(3) . . ?
O1 C1 C6 122.3(5) . . ?
O1 C1 C2 120.9(5) . . ?
C6 C1 C2 116.8(5) . . ?
C3 C2 C1 122.6(5) . . ?
C3 C2 Br1 118.6(4) . . ?
C1 C2 Br1 118.8(4) . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 Br2 119.2(4) . . ?
C5 C4 Br2 119.1(4) . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 121.5(5) . . ?
C1 C6 C7 120.2(5) . . ?
C5 C6 C7 118.2(5) . . ?
N1 C7 C6 113.8(4) . . ?
N1 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C9 111.3(4) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O3 C9 O4 125.3(5) . . ?
O3 C9 C8 118.3(5) . . ?
O4 C9 C8 116.4(4) . . ?
N1 C10 C11 115.9(4) . . ?
N1 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C16 121.4(5) . . ?
C12 C11 C10 119.8(5) . . ?
C16 C11 C10 118.2(5) . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.9(6) . . ?
C14 C13 Br4 119.0(5) . . ?
C12 C13 Br4 120.0(5) . . ?
C13 C14 C15 119.0(6) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 123.2(5) . . ?
C14 C15 Br3 118.3(4) . . ?
C16 C15 Br3 118.5(4) . . ?
O2 C16 C15 123.3(5) . . ?
O2 C16 C11 121.1(5) . . ?
C15 C16 C11 115.6(5) . . ?
N2 C17 C18 121.6(6) . . ?
N2 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 118.4(6) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C20 C19 C18 120.6(6) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 118.9(6) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
N2 C21 C20 121.8(5) . . ?
N2 C21 C22 115.6(4) . . ?
C20 C21 C22 122.6(5) . . ?
N3 C22 C23 122.1(5) . . ?
N3 C22 C21 115.2(5) . . ?
C23 C22 C21 122.7(5) . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.7(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 117.6(6) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
N3 C26 C25 124.1(6) . . ?
N3 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
N4 C27 C28 179.1(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 1.887(3) . ?
Fe1 O2 1.934(4) . ?
Fe1 O4 2.001(3) . ?
Fe1 N2 2.132(4) . ?
Fe1 N1 2.222(4) . ?
Fe1 N3 2.265(5) . ?
N1 C8 1.483(6) . ?
N1 C7 1.493(6) . ?
N1 C10 1.496(7) . ?
N2 C21 1.348(7) . ?
N2 C17 1.356(7) . ?
N3 C26 1.342(7) . ?
N3 C22 1.349(7) . ?
N4 C27 1.106(12) . ?
O1 C1 1.315(6) . ?
O2 C16 1.310(6) . ?
O3 C9 1.226(6) . ?
O4 C9 1.265(6) . ?
Br1 C2 1.899(5) . ?
Br2 C4 1.897(5) . ?
Br3 C15 1.903(5) . ?
Br4 C13 1.910(6) . ?
C1 C6 1.395(8) . ?
C1 C2 1.398(7) . ?
C2 C3 1.395(7) . ?
C3 C4 1.366(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(8) . ?
C5 C6 1.401(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.509(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.540(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.510(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.379(8) . ?
C11 C16 1.421(7) . ?
C12 C13 1.381(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(8) . ?
C14 C15 1.376(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(8) . ?
C17 C18 1.397(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.483(8) . ?
C22 C23 1.384(8) . ?
C23 C24 1.370(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.431(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
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 C8 -149.4(4) . . . . ?
O2 Fe1 N1 C8 111.1(4) . . . . ?
O4 Fe1 N1 C8 19.1(3) . . . . ?
N3 Fe1 N1 C8 -62.2(4) . . . . ?
O1 Fe1 N1 C7 -28.1(3) . . . . ?
O2 Fe1 N1 C7 -127.6(3) . . . . ?
O4 Fe1 N1 C7 140.4(4) . . . . ?
N3 Fe1 N1 C7 59.0(4) . . . . ?
O1 Fe1 N1 C10 90.0(3) . . . . ?
O2 Fe1 N1 C10 -9.5(3) . . . . ?
O4 Fe1 N1 C10 -101.5(3) . . . . ?
N3 Fe1 N1 C10 177.1(3) . . . . ?
O1 Fe1 N2 C21 84.9(4) . . . . ?
O2 Fe1 N2 C21 -175.2(4) . . . . ?
O4 Fe1 N2 C21 -83.0(4) . . . . ?
N3 Fe1 N2 C21 0.3(4) . . . . ?
O1 Fe1 N2 C17 -95.1(4) . . . . ?
O2 Fe1 N2 C17 4.8(4) . . . . ?
O4 Fe1 N2 C17 97.0(4) . . . . ?
N3 Fe1 N2 C17 -179.7(4) . . . . ?
O1 Fe1 N3 C26 79.5(5) . . . . ?
O2 Fe1 N3 C26 -162.6(5) . . . . ?
O4 Fe1 N3 C26 -83.9(5) . . . . ?
N2 Fe1 N3 C26 -179.3(5) . . . . ?
N1 Fe1 N3 C26 -7.5(5) . . . . ?
O1 Fe1 N3 C22 -103.0(4) . . . . ?
O2 Fe1 N3 C22 15.0(8) . . . . ?
O4 Fe1 N3 C22 93.6(4) . . . . ?
N2 Fe1 N3 C22 -1.7(4) . . . . ?
N1 Fe1 N3 C22 170.1(4) . . . . ?
O2 Fe1 O1 C1 75.2(5) . . . . ?
O4 Fe1 O1 C1 -53.9(8) . . . . ?
N2 Fe1 O1 C1 167.8(5) . . . . ?
N1 Fe1 O1 C1 -15.3(5) . . . . ?
N3 Fe1 O1 C1 -119.1(5) . . . . ?
O1 Fe1 O2 C16 -126.5(4) . . . . ?
O4 Fe1 O2 C16 39.4(4) . . . . ?
N2 Fe1 O2 C16 133.0(4) . . . . ?
N1 Fe1 O2 C16 -38.8(4) . . . . ?
N3 Fe1 O2 C16 117.0(6) . . . . ?
O1 Fe1 O4 C9 26.0(8) . . . . ?
O2 Fe1 O4 C9 -104.0(4) . . . . ?
N2 Fe1 O4 C9 165.0(4) . . . . ?
N1 Fe1 O4 C9 -13.5(4) . . . . ?
N3 Fe1 O4 C9 91.7(4) . . . . ?
Fe1 O1 C1 C6 30.1(8) . . . . ?
Fe1 O1 C1 C2 -151.3(4) . . . . ?
O1 C1 C2 C3 -179.8(5) . . . . ?
C6 C1 C2 C3 -1.1(8) . . . . ?
O1 C1 C2 Br1 -0.2(7) . . . . ?
C6 C1 C2 Br1 178.5(4) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
Br1 C2 C3 C4 -178.9(5) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C2 C3 C4 Br2 178.9(4) . . . . ?
C3 C4 C5 C6 1.5(9) . . . . ?
Br2 C4 C5 C6 -178.3(4) . . . . ?
O1 C1 C6 C5 -179.7(5) . . . . ?
C2 C1 C6 C5 1.7(8) . . . . ?
O1 C1 C6 C7 4.5(8) . . . . ?
C2 C1 C6 C7 -174.2(5) . . . . ?
C4 C5 C6 C1 -1.9(8) . . . . ?
C4 C5 C6 C7 174.1(5) . . . . ?
C8 N1 C7 C6 179.1(5) . . . . ?
C10 N1 C7 C6 -60.7(6) . . . . ?
Fe1 N1 C7 C6 59.4(5) . . . . ?
C1 C6 C7 N1 -51.4(7) . . . . ?
C5 C6 C7 N1 132.7(5) . . . . ?
C7 N1 C8 C9 -145.0(5) . . . . ?
C10 N1 C8 C9 97.5(5) . . . . ?
Fe1 N1 C8 C9 -22.4(6) . . . . ?
Fe1 O4 C9 O3 -174.6(5) . . . . ?
Fe1 O4 C9 C8 3.9(7) . . . . ?
N1 C8 C9 O3 -167.2(5) . . . . ?
N1 C8 C9 O4 14.2(7) . . . . ?
C8 N1 C10 C11 -65.5(6) . . . . ?
C7 N1 C10 C11 174.8(4) . . . . ?
Fe1 N1 C10 C11 53.1(5) . . . . ?
N1 C10 C11 C12 126.6(6) . . . . ?
N1 C10 C11 C16 -62.0(7) . . . . ?
C16 C11 C12 C13 -1.6(9) . . . . ?
C10 C11 C12 C13 169.5(6) . . . . ?
C11 C12 C13 C14 0.1(10) . . . . ?
C11 C12 C13 Br4 178.4(4) . . . . ?
C12 C13 C14 C15 1.0(10) . . . . ?
Br4 C13 C14 C15 -177.3(5) . . . . ?
C13 C14 C15 C16 -0.7(10) . . . . ?
C13 C14 C15 Br3 178.2(5) . . . . ?
Fe1 O2 C16 C15 -137.5(5) . . . . ?
Fe1 O2 C16 C11 44.9(7) . . . . ?
C14 C15 C16 O2 -178.5(6) . . . . ?
Br3 C15 C16 O2 2.7(8) . . . . ?
C14 C15 C16 C11 -0.7(9) . . . . ?
Br3 C15 C16 C11 -179.6(4) . . . . ?
C12 C11 C16 O2 179.6(5) . . . . ?
C10 C11 C16 O2 8.4(8) . . . . ?
C12 C11 C16 C15 1.8(8) . . . . ?
C10 C11 C16 C15 -169.4(5) . . . . ?
C21 N2 C17 C18 -0.7(8) . . . . ?
Fe1 N2 C17 C18 179.3(4) . . . . ?
N2 C17 C18 C19 -0.5(9) . . . . ?
C17 C18 C19 C20 0.7(10) . . . . ?
C18 C19 C20 C21 0.3(9) . . . . ?
C17 N2 C21 C20 1.8(8) . . . . ?
Fe1 N2 C21 C20 -178.2(4) . . . . ?
C17 N2 C21 C22 -178.9(4) . . . . ?
Fe1 N2 C21 C22 1.1(6) . . . . ?
C19 C20 C21 N2 -1.6(9) . . . . ?
C19 C20 C21 C22 179.1(5) . . . . ?
C26 N3 C22 C23 1.1(8) . . . . ?
Fe1 N3 C22 C23 -176.7(4) . . . . ?
C26 N3 C22 C21 -179.4(5) . . . . ?
Fe1 N3 C22 C21 2.8(6) . . . . ?
N2 C21 C22 N3 -2.6(7) . . . . ?
C20 C21 C22 N3 176.7(5) . . . . ?
N2 C21 C22 C23 176.9(5) . . . . ?
C20 C21 C22 C23 -3.8(8) . . . . ?
N3 C22 C23 C24 -1.5(9) . . . . ?
C21 C22 C23 C24 179.1(5) . . . . ?
C22 C23 C24 C25 1.1(10) . . . . ?
C23 C24 C25 C26 -0.4(10) . . . . ?
C22 N3 C26 C25 -0.4(9) . . . . ?
Fe1 N3 C26 C25 177.1(5) . . . . ?
C24 C25 C26 N3 0.1(10) . . . . ?
