#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/57/2225736.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225736
loop_
_publ_author_name
'Soleimannejad, Janet'
'Aghabozorg, Hossein'
'Sheshmani, Shabnam'
_publ_section_title
;
 4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)ferrate(III)
 tetrahydrate
;
_journal_coeditor_code           SU2166
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m411
_journal_paper_doi               10.1107/S1600536810008597
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C10 H9 N2) [Fe (C7 H3 N O4)2], 4H2 O'
_chemical_formula_moiety         'C10 H9 N2 +, C14 H6 Fe N2 O8 -, 4(H2 O)'
_chemical_formula_sum            'C24 H23 Fe N4 O12'
_chemical_formula_weight         615.31
_chemical_name_systematic
;
4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)ferrate(III)
tetrahydrate
;
_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                84.545(2)
_cell_angle_beta                 89.246(2)
_cell_angle_gamma                87.062(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3759(9)
_cell_length_b                   9.3778(9)
_cell_length_c                   14.6284(14)
_cell_measurement_reflns_used    7438
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.47
_cell_volume                     1278.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al.,  2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.8358
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0355
_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)+(0.0563P)²+0.2243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                4922
_reflns_number_total             5931
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2166.cif
_cod_data_source_block           I
_cod_database_code               2225736
_cod_database_fobs_code          2225736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.22857(3) 0.50271(3) 0.304811(17) 0.01665(9) Uani d . 1 . .
O O1W 0.12803(17) 0.32200(19) 0.82149(11) 0.0425(4) Uani d . 1 . .
H H1B 0.2145 0.2957 0.8116 0.051 Uiso d R 1 . .
H H1A 0.0913 0.3184 0.7690 0.051 Uiso d R 1 . .
O O1 0.07928(14) 0.37678(14) 0.26484(8) 0.0216(3) Uani d . 1 . .
O O2W 0.25021(16) 0.03484(17) 0.60895(9) 0.0356(4) Uani d . 1 . .
H H2B 0.1849 0.1012 0.6087 0.043 Uiso d R 1 . .
H H2A 0.2416 -0.0150 0.6602 0.043 Uiso d R 1 . .
O O2 0.38786(13) 0.63723(14) 0.27794(9) 0.0212(3) Uani d . 1 . .
O O3 0.07590(14) 0.65525(14) 0.33404(9) 0.0213(3) Uani d . 1 . .
O O3W 0.77869(15) 0.10812(15) 0.22072(9) 0.0273(3) Uani d . 1 . .
H H3A 0.8334 0.1769 0.2080 0.033 Uiso d R 1 . .
H H3B 0.7778 0.0637 0.1727 0.033 Uiso d R 1 . .
O O4 0.36699(14) 0.33767(14) 0.34487(9) 0.0223(3) Uani d . 1 . .
O O4W 0.53959(16) 0.30365(17) 0.18817(10) 0.0342(4) Uani d . 1 . .
H H4B 0.4969 0.3050 0.2397 0.041 Uiso d R 1 . .
H H4A 0.6119 0.2454 0.1960 0.041 Uiso d R 1 . .
O O5 -0.02554(15) 0.29003(16) 0.14699(10) 0.0308(3) Uani d . 1 . .
O O6 0.54940(14) 0.72094(15) 0.17475(10) 0.0274(3) Uani d . 1 . .
O O7 -0.03745(14) 0.76723(15) 0.44505(10) 0.0280(3) Uani d . 1 . .
O O8 0.50477(15) 0.23244(15) 0.45845(10) 0.0277(3) Uani d . 1 . .
N N1 0.25170(15) 0.51693(16) 0.16448(10) 0.0171(3) Uani d . 1 . .
N N2 0.23620(15) 0.50323(16) 0.44512(10) 0.0166(3) Uani d . 1 . .
N N3 0.22726(18) 0.97703(19) -0.04433(11) 0.0269(4) Uani d . 1 . .
N N4 0.28135(18) 0.99456(17) 0.42996(11) 0.0244(4) Uani d . 1 . .
H H4C 0.2889 1.0021 0.4902 0.029 Uiso d R 1 . .
C C1 0.06258(19) 0.3626(2) 0.17921(13) 0.0210(4) Uani d . 1 . .
C C2 0.16527(19) 0.4448(2) 0.11620(12) 0.0194(4) Uani d . 1 . .
C C3 0.1780(2) 0.4493(2) 0.02214(13) 0.0233(4) Uani d . 1 . .
H H3 0.1173 0.3968 -0.0123 0.028 Uiso calc R 1 . .
C C4 0.2818(2) 0.5326(2) -0.02104(13) 0.0248(4) Uani d . 1 . .
H H4 0.2916 0.5391 -0.0860 0.030 Uiso calc R 1 . .
C C5 0.3719(2) 0.6067(2) 0.03041(13) 0.0219(4) Uani d . 1 . .
H H5 0.4434 0.6638 0.0015 0.026 Uiso calc R 1 . .
C C6 0.35415(19) 0.59466(19) 0.12467(13) 0.0187(4) Uani d . 1 . .
C C7 0.44092(19) 0.65836(19) 0.19604(13) 0.0200(4) Uani d . 1 . .
C C8 0.05410(19) 0.6827(2) 0.41791(13) 0.0206(4) Uani d . 1 . .
C C9 0.15317(19) 0.59809(19) 0.48584(12) 0.0192(4) Uani d . 1 . .
C C10 0.1634(2) 0.6097(2) 0.57899(13) 0.0237(4) Uani d . 1 . .
H H10 0.1047 0.6778 0.6083 0.028 Uiso calc R 1 . .
C C11 0.2620(2) 0.5190(2) 0.62818(13) 0.0268(4) Uani d . 1 . .
H H11 0.2717 0.5251 0.6922 0.032 Uiso calc R 1 . .
C C12 0.3471(2) 0.4188(2) 0.58516(13) 0.0234(4) Uani d . 1 . .
H H12 0.4142 0.3557 0.6188 0.028 Uiso calc R 1 . .
C C13 0.33042(18) 0.41466(19) 0.49149(12) 0.0183(4) Uani d . 1 . .
C C14 0.41062(19) 0.3178(2) 0.42920(13) 0.0196(4) Uani d . 1 . .
C C15 0.2438(2) 0.9931(2) 0.14461(13) 0.0205(4) Uani d . 1 . .
C C16 0.1444(2) 0.9092(2) 0.10825(13) 0.0223(4) Uani d . 1 . .
H H16 0.0793 0.8574 0.1472 0.027 Uiso calc R 1 . .
C C17 0.1425(2) 0.9031(2) 0.01440(14) 0.0264(4) Uani d . 1 . .
H H17 0.0769 0.8427 -0.0097 0.032 Uiso calc R 1 . .
C C18 0.3193(2) 1.0607(2) -0.00902(14) 0.0296(5) Uani d . 1 . .
H H18 0.3784 1.1164 -0.0501 0.036 Uiso calc R 1 . .
C C19 0.3330(2) 1.0707(2) 0.08356(14) 0.0266(4) Uani d . 1 . .
H H19 0.4021 1.1294 0.1056 0.032 Uiso calc R 1 . .
C C20 0.25691(19) 0.99744(19) 0.24448(12) 0.0190(4) Uani d . 1 . .
C C21 0.1369(2) 1.0210(2) 0.29944(13) 0.0232(4) Uani d . 1 . .
H H21 0.0449 1.0364 0.2727 0.028 Uiso calc R 1 . .
C C22 0.1529(2) 1.0217(2) 0.39210(14) 0.0258(4) Uani d . 1 . .
H H22 0.0723 1.0417 0.4297 0.031 Uiso calc R 1 . .
C C23 0.3993(2) 0.9715(2) 0.37953(13) 0.0241(4) Uani d . 1 . .
H H23 0.4892 0.9528 0.4086 0.029 Uiso calc R 1 . .
C C24 0.3899(2) 0.9751(2) 0.28632(13) 0.0220(4) Uani d . 1 . .
H H24 0.4736 0.9623 0.2501 0.026 Uiso calc R 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe1 O2 . . 151.86(5) ?
O1 Fe1 O4 . . 94.25(5) ?
O2 Fe1 O4 . . 92.07(5) ?
O1 Fe1 O3 . . 91.06(5) ?
O2 Fe1 O3 . . 96.57(5) ?
O4 Fe1 O3 . . 150.97(5) ?
O1 Fe1 N1 . . 76.29(5) ?
O2 Fe1 N1 . . 75.58(5) ?
O4 Fe1 N1 . . 101.99(6) ?
O3 Fe1 N1 . . 106.99(5) ?
O1 Fe1 N2 . . 112.55(5) ?
O2 Fe1 N2 . . 95.58(5) ?
O4 Fe1 N2 . . 75.80(6) ?
O3 Fe1 N2 . . 75.81(5) ?
N1 Fe1 N2 . . 170.90(6) ?
H1B O1W H1A . . 101.7 ?
C1 O1 Fe1 . . 120.32(12) ?
H2B O2W H2A . . 105.6 ?
C7 O2 Fe1 . . 120.81(11) ?
C8 O3 Fe1 . . 119.73(12) ?
H3A O3W H3B . . 105.5 ?
C14 O4 Fe1 . . 120.54(12) ?
H4B O4W H4A . . 107.2 ?
C6 N1 C2 . . 121.95(16) ?
C6 N1 Fe1 . . 119.33(12) ?
C2 N1 Fe1 . . 118.70(12) ?
C13 N2 C9 . . 122.10(16) ?
C13 N2 Fe1 . . 118.71(12) ?
C9 N2 Fe1 . . 119.05(12) ?
C17 N3 C18 . . 117.23(17) ?
C22 N4 C23 . . 122.20(17) ?
C22 N4 H4C . . 117.7 ?
C23 N4 H4C . . 119.7 ?
O5 C1 O1 . . 125.95(18) ?
O5 C1 C2 . . 119.91(17) ?
O1 C1 C2 . . 114.13(15) ?
N1 C2 C3 . . 120.86(17) ?
N1 C2 C1 . . 110.55(15) ?
C3 C2 C1 . . 128.58(17) ?
C2 C3 C4 . . 118.15(17) ?
C2 C3 H3 . . 120.9 ?
C4 C3 H3 . . 120.9 ?
C3 C4 C5 . . 120.30(17) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 118.09(17) ?
C6 C5 H5 . . 121.0 ?
C4 C5 H5 . . 121.0 ?
N1 C6 C5 . . 120.63(17) ?
N1 C6 C7 . . 110.76(15) ?
C5 C6 C7 . . 128.61(17) ?
O6 C7 O2 . . 126.05(17) ?
O6 C7 C6 . . 121.18(17) ?
O2 C7 C6 . . 112.77(15) ?
O7 C8 O3 . . 126.24(18) ?
O7 C8 C9 . . 119.82(17) ?
O3 C8 C9 . . 113.94(15) ?
N2 C9 C10 . . 120.84(18) ?
N2 C9 C8 . . 111.22(15) ?
C10 C9 C8 . . 127.94(17) ?
C9 C10 C11 . . 117.76(18) ?
C9 C10 H10 . . 121.1 ?
C11 C10 H10 . . 121.1 ?
C10 C11 C12 . . 120.97(18) ?
C10 C11 H11 . . 119.5 ?
C12 C11 H11 . . 119.5 ?
C13 C12 C11 . . 117.54(18) ?
C13 C12 H12 . . 121.2 ?
C11 C12 H12 . . 121.2 ?
N2 C13 C12 . . 120.78(17) ?
N2 C13 C14 . . 111.52(15) ?
C12 C13 C14 . . 127.69(17) ?
O8 C14 O4 . . 126.06(18) ?
O8 C14 C13 . . 121.30(17) ?
O4 C14 C13 . . 112.64(16) ?
C16 C15 C19 . . 117.95(18) ?
C16 C15 C20 . . 121.17(17) ?
C19 C15 C20 . . 120.87(17) ?
C17 C16 C15 . . 118.55(18) ?
C17 C16 H16 . . 120.7 ?
C15 C16 H16 . . 120.7 ?
N3 C17 C16 . . 123.77(18) ?
N3 C17 H17 . . 118.1 ?
C16 C17 H17 . . 118.1 ?
N3 C18 C19 . . 123.52(19) ?
N3 C18 H18 . . 118.2 ?
C19 C18 H18 . . 118.2 ?
C18 C19 C15 . . 118.90(19) ?
C18 C19 H19 . . 120.5 ?
C15 C19 H19 . . 120.5 ?
C24 C20 C21 . . 118.58(17) ?
C24 C20 C15 . . 120.40(17) ?
C21 C20 C15 . . 121.00(17) ?
C22 C21 C20 . . 119.35(18) ?
C22 C21 H21 . . 120.3 ?
C20 C21 H21 . . 120.3 ?
N4 C22 C21 . . 120.22(18) ?
N4 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
N4 C23 C24 . . 119.81(18) ?
N4 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.1 ?
C23 C24 C20 . . 119.74(18) ?
C23 C24 H24 . . 120.1 ?
C20 C24 H24 . . 120.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 2.0045(13) ?
Fe1 O2 . 2.0149(13) ?
Fe1 O4 . 2.0161(13) ?
Fe1 O3 . 2.0417(13) ?
Fe1 N1 . 2.0538(15) ?
Fe1 N2 . 2.0552(15) ?
O1W H1B . 0.8500 ?
O1W H1A . 0.8501 ?
O1 C1 . 1.285(2) ?
O2W H2B . 0.8500 ?
O2W H2A . 0.8500 ?
O2 C7 . 1.293(2) ?
O3 C8 . 1.289(2) ?
O3W H3A . 0.8500 ?
O3W H3B . 0.8501 ?
O4 C14 . 1.298(2) ?
O4W H4B . 0.8500 ?
O4W H4A . 0.8500 ?
O5 C1 . 1.224(2) ?
O6 C7 . 1.222(2) ?
O7 C8 . 1.226(2) ?
O8 C14 . 1.215(2) ?
N1 C6 . 1.330(2) ?
N1 C2 . 1.332(2) ?
N2 C13 . 1.328(2) ?
N2 C9 . 1.330(2) ?
N3 C17 . 1.333(3) ?
N3 C18 . 1.337(3) ?
N4 C22 . 1.335(3) ?
N4 C23 . 1.341(3) ?
N4 H4C . 0.8951 ?
C1 C2 . 1.513(3) ?
C2 C3 . 1.376(3) ?
C3 C4 . 1.388(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.392(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.381(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.516(3) ?
C8 C9 . 1.510(3) ?
C9 C10 . 1.382(3) ?
C10 C11 . 1.385(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.392(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.386(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.513(3) ?
C15 C16 . 1.392(3) ?
C15 C19 . 1.395(3) ?
C15 C20 . 1.472(3) ?
C16 C17 . 1.380(3) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C18 C19 . 1.374(3) ?
C18 H18 . 0.9500 ?
C19 H19 . 0.9500 ?
C20 C24 . 1.393(3) ?
C20 C21 . 1.395(3) ?
C21 C22 . 1.366(3) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.365(3) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1B O6 2_666 0.85 2.22 3.031(2) 159.3
O1W H1A O3 2_566 0.85 2.18 2.976(2) 156.5
O2W H2B O7 2_566 0.85 1.93 2.726(2) 155.7
O2W H2A O3W 2_656 0.85 1.88 2.732(2) 174.2
O3W H3A O5 1_655 0.85 1.90 2.713(2) 160.2
O3W H3B N3 2_665 0.85 1.95 2.775(2) 162.1
O4W H4B O4 . 0.85 1.99 2.8220(19) 167.5
O4W H4A O3W . 0.85 1.99 2.838(2) 177.2
N4 H4C O2W 1_565 0.90 1.82 2.691(2) 163.4
C5 H5 Cg2 . 0.95 3.63 3.750(2) 90
C17 H17 Cg1 . 0.95 3.52 3.708(2) 94
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Fe1 O1 C1 . . . . 0.1(2) ?
O4 Fe1 O1 C1 . . . . -102.35(14) ?
O3 Fe1 O1 C1 . . . . 106.21(14) ?
N1 Fe1 O1 C1 . . . . -1.03(13) ?
N2 Fe1 O1 C1 . . . . -178.73(13) ?
O1 Fe1 O2 C7 . . . . -8.6(2) ?
O4 Fe1 O2 C7 . . . . 94.37(14) ?
O3 Fe1 O2 C7 . . . . -113.39(14) ?
N1 Fe1 O2 C7 . . . . -7.48(13) ?
N2 Fe1 O2 C7 . . . . 170.30(13) ?
O1 Fe1 O3 C8 . . . . 113.40(13) ?
O2 Fe1 O3 C8 . . . . -93.74(13) ?
O4 Fe1 O3 C8 . . . . 12.7(2) ?
N1 Fe1 O3 C8 . . . . -170.62(13) ?
N2 Fe1 O3 C8 . . . . 0.39(13) ?
O1 Fe1 O4 C14 . . . . -120.69(13) ?
O2 Fe1 O4 C14 . . . . 86.75(14) ?
O3 Fe1 O4 C14 . . . . -20.8(2) ?
N1 Fe1 O4 C14 . . . . 162.44(13) ?
N2 Fe1 O4 C14 . . . . -8.49(13) ?
O1 Fe1 N1 C6 . . . . -177.84(14) ?
O2 Fe1 N1 C6 . . . . 2.71(13) ?
O4 Fe1 N1 C6 . . . . -86.34(14) ?
O3 Fe1 N1 C6 . . . . 95.29(14) ?
O1 Fe1 N1 C2 . . . . 0.59(13) ?
O2 Fe1 N1 C2 . . . . -178.86(14) ?
O4 Fe1 N1 C2 . . . . 92.09(14) ?
O3 Fe1 N1 C2 . . . . -86.28(14) ?
O1 Fe1 N2 C13 . . . . 95.46(13) ?
O2 Fe1 N2 C13 . . . . -83.99(13) ?
O4 Fe1 N2 C13 . . . . 6.73(12) ?
O3 Fe1 N2 C13 . . . . -179.38(14) ?
O1 Fe1 N2 C9 . . . . -88.68(14) ?
O2 Fe1 N2 C9 . . . . 91.87(13) ?
O4 Fe1 N2 C9 . . . . -177.40(14) ?
O3 Fe1 N2 C9 . . . . -3.51(13) ?
Fe1 O1 C1 O5 . . . . -179.29(15) ?
Fe1 O1 C1 C2 . . . . 1.2(2) ?
C6 N1 C2 C3 . . . . -0.7(3) ?
Fe1 N1 C2 C3 . . . . -179.05(14) ?
C6 N1 C2 C1 . . . . 178.22(16) ?
Fe1 N1 C2 C1 . . . . -0.2(2) ?
O5 C1 C2 N1 . . . . 179.83(17) ?
O1 C1 C2 N1 . . . . -0.7(2) ?
O5 C1 C2 C3 . . . . -1.4(3) ?
O1 C1 C2 C3 . . . . 178.12(18) ?
N1 C2 C3 C4 . . . . -0.9(3) ?
C1 C2 C3 C4 . . . . -179.59(18) ?
C2 C3 C4 C5 . . . . 1.3(3) ?
C3 C4 C5 C6 . . . . -0.1(3) ?
C2 N1 C6 C5 . . . . 1.9(3) ?
Fe1 N1 C6 C5 . . . . -179.73(13) ?
C2 N1 C6 C7 . . . . -176.97(16) ?
Fe1 N1 C6 C7 . . . . 1.40(19) ?
C4 C5 C6 N1 . . . . -1.5(3) ?
C4 C5 C6 C7 . . . . 177.18(18) ?
Fe1 O2 C7 O6 . . . . -169.14(15) ?
Fe1 O2 C7 C6 . . . . 10.3(2) ?
N1 C6 C7 O6 . . . . 172.26(17) ?
C5 C6 C7 O6 . . . . -6.5(3) ?
N1 C6 C7 O2 . . . . -7.2(2) ?
C5 C6 C7 O2 . . . . 174.08(18) ?
Fe1 O3 C8 O7 . . . . -176.98(15) ?
Fe1 O3 C8 C9 . . . . 2.3(2) ?
C13 N2 C9 C10 . . . . 1.0(3) ?
Fe1 N2 C9 C10 . . . . -174.73(13) ?
C13 N2 C9 C8 . . . . -178.78(15) ?
Fe1 N2 C9 C8 . . . . 5.50(19) ?
O7 C8 C9 N2 . . . . 174.39(17) ?
O3 C8 C9 N2 . . . . -4.9(2) ?
O7 C8 C9 C10 . . . . -5.4(3) ?
O3 C8 C9 C10 . . . . 175.31(17) ?
N2 C9 C10 C11 . . . . -0.4(3) ?
C8 C9 C10 C11 . . . . 179.32(17) ?
C9 C10 C11 C12 . . . . -0.4(3) ?
C10 C11 C12 C13 . . . . 0.7(3) ?
C9 N2 C13 C12 . . . . -0.7(3) ?
Fe1 N2 C13 C12 . . . . 175.02(13) ?
C9 N2 C13 C14 . . . . 179.86(15) ?
Fe1 N2 C13 C14 . . . . -4.41(19) ?
C11 C12 C13 N2 . . . . -0.1(3) ?
C11 C12 C13 C14 . . . . 179.21(17) ?
Fe1 O4 C14 O8 . . . . -171.42(15) ?
Fe1 O4 C14 C13 . . . . 8.6(2) ?
N2 C13 C14 O8 . . . . 177.55(16) ?
C12 C13 C14 O8 . . . . -1.8(3) ?
N2 C13 C14 O4 . . . . -2.5(2) ?
C12 C13 C14 O4 . . . . 178.16(17) ?
C19 C15 C16 C17 . . . . 2.3(3) ?
C20 C15 C16 C17 . . . . -176.39(17) ?
C18 N3 C17 C16 . . . . 0.4(3) ?
C15 C16 C17 N3 . . . . -2.5(3) ?
C17 N3 C18 C19 . . . . 1.9(3) ?
N3 C18 C19 C15 . . . . -2.0(3) ?
C16 C15 C19 C18 . . . . -0.2(3) ?
C20 C15 C19 C18 . . . . 178.46(18) ?
C16 C15 C20 C24 . . . . 129.3(2) ?
C19 C15 C20 C24 . . . . -49.3(3) ?
C16 C15 C20 C21 . . . . -49.4(3) ?
C19 C15 C20 C21 . . . . 132.0(2) ?
C24 C20 C21 C22 . . . . 0.1(3) ?
C15 C20 C21 C22 . . . . 178.81(17) ?
C23 N4 C22 C21 . . . . 2.8(3) ?
C20 C21 C22 N4 . . . . -2.6(3) ?
C22 N4 C23 C24 . . . . -0.2(3) ?
N4 C23 C24 C20 . . . . -2.3(3) ?
C21 C20 C24 C23 . . . . 2.3(3) ?
C15 C20 C24 C23 . . . . -176.38(17) ?
