#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503775.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_4503775
loop_
_publ_author_name
'Wu, Benlai'
'Liu, Caiping'
'Yuan, Daqiang'
'Jiang, Feilong'
'Hong, Maochun'
_publ_section_title
;
 Molecule Cleft and Squares with Binicotinic Bishydrazone Ligand: Crystal
 Structures, Spectroscopic Properties, and Calculation
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3791
_journal_paper_doi               10.1021/cg8004322
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C52 H40 Cl Fe2 N12 O14'
_chemical_formula_weight         1204.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.5(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.89(19)
_cell_length_b                   23.53(19)
_cell_length_c                   12.53(11)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      1.5287
_cell_volume                     4761(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14678
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   0.8438
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0824P)²+16.1712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                3427
_reflns_number_total             4141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8004322_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4761(76)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4503775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Fe1 Fe 0.0000 0.32424(3) 0.7500 0.0227(2) Uani 1 2 d S
Fe2 Fe 0.0000 0.04675(4) 0.7500 0.0252(3) Uani 1 2 d S
Cl1 Cl 0.0000 0.28271(15) 0.2500 0.0895(9) Uani 1 2 d S
O1 O 0.08404(18) 0.25625(12) 0.7965(3) 0.0260(7) Uani 1 1 d .
O2 O -0.07082(19) 0.37856(12) 0.7713(3) 0.0299(7) Uani 1 1 d .
O3 O 0.08107(18) 0.10793(13) 0.7546(3) 0.0278(7) Uani 1 1 d .
O4 O -0.08439(19) -0.01060(13) 0.6879(3) 0.0316(7) Uani 1 1 d .
O5 O -0.0269(6) 0.1251(4) 0.3179(5) 0.203(5) Uani 1 1 d .
O6 O -0.0241(4) 0.2508(3) 0.3260(6) 0.139(3) Uani 1 1 d .
O7 O 0.0693(3) 0.3172(3) 0.3153(5) 0.123(3) Uani 1 1 d .
N1 N 0.2635(2) 0.12226(15) 0.9252(3) 0.0283(8) Uani 1 1 d .
N2 N 0.2581(2) 0.22575(15) 0.7720(3) 0.0275(8) Uani 1 1 d .
N3 N 0.1067(2) 0.27331(15) 0.9841(3) 0.0252(8) Uani 1 1 d .
H3A H 0.1323 0.2664 1.0604 0.030 Uiso 1 1 calc R
N4 N 0.0503(2) 0.31715(14) 0.9371(3) 0.0243(8) Uani 1 1 d .
N5 N 0.0195(2) 0.10806(15) 0.5552(3) 0.0260(8) Uani 1 1 d .
H5A H 0.0126 0.1210 0.4857 0.031 Uiso 1 1 calc R
N6 N -0.0268(2) 0.06372(14) 0.5712(3) 0.0235(8) Uani 1 1 d .
C1 C 0.2772(3) 0.10193(19) 1.0309(4) 0.0298(10) Uani 1 1 d .
H1B H 0.3152 0.0713 1.0615 0.036 Uiso 1 1 calc R
C2 C 0.2396(3) 0.12261(18) 1.0991(4) 0.0288(10) Uani 1 1 d .
H2B H 0.2501 0.1058 1.1732 0.035 Uiso 1 1 calc R
C3 C 0.1864(3) 0.16832(17) 1.0568(4) 0.0256(10) Uani 1 1 d .
H3B H 0.1591 0.1834 1.1010 0.031 Uiso 1 1 calc R
C4 C 0.1732(3) 0.19196(17) 0.9483(4) 0.0229(9) Uani 1 1 d .
C5 C 0.2113(3) 0.16649(17) 0.8837(4) 0.0235(9) Uani 1 1 d .
C6 C 0.1997(3) 0.18852(17) 0.7657(4) 0.0235(9) Uani 1 1 d .
C7 C 0.1330(3) 0.17314(17) 0.6591(4) 0.0229(9) Uani 1 1 d .
C8 C 0.1252(3) 0.2017(2) 0.5579(4) 0.0316(10) Uani 1 1 d .
H8A H 0.0805 0.1932 0.4838 0.038 Uiso 1 1 calc R
C9 C 0.1826(3) 0.2425(2) 0.5651(4) 0.0363(11) Uani 1 1 d .
H9A H 0.1764 0.2637 0.4972 0.044 Uiso 1 1 calc R
C10 C 0.2493(3) 0.2520(2) 0.6728(4) 0.0358(11) Uani 1 1 d .
H10A H 0.2906 0.2783 0.6765 0.043 Uiso 1 1 calc R
C11 C 0.1189(3) 0.24238(17) 0.9033(4) 0.0228(9) Uani 1 1 d .
C12 C 0.0751(3) 0.12815(17) 0.6571(4) 0.0248(9) Uani 1 1 d .
C13 C 0.0395(3) 0.34931(19) 1.0135(4) 0.0306(10) Uani 1 1 d .
H13A H 0.0711 0.3417 1.0952 0.037 Uiso 1 1 calc R
C14 C -0.0173(3) 0.39544(19) 0.9805(4) 0.0294(10) Uani 1 1 d .
C15 C -0.0218(3) 0.4288(2) 1.0720(4) 0.0341(11) Uani 1 1 d .
H15A H 0.0126 0.4193 1.1520 0.041 Uiso 1 1 calc R
C16 C -0.0742(3) 0.4741(2) 1.0479(5) 0.0392(12) Uani 1 1 d .
H16A H -0.0770 0.4956 1.1103 0.047 Uiso 1 1 calc R
C17 C -0.1235(3) 0.4883(2) 0.9304(5) 0.0359(11) Uani 1 1 d .
H17A H -0.1590 0.5204 0.9125 0.043 Uiso 1 1 calc R
C18 C -0.1213(3) 0.45608(19) 0.8393(4) 0.0315(11) Uani 1 1 d .
H18A H -0.1558 0.4664 0.7598 0.038 Uiso 1 1 calc R
C19 C -0.0698(3) 0.40888(18) 0.8612(4) 0.0274(10) Uani 1 1 d .
C20 C -0.0814(3) 0.03958(19) 0.4768(4) 0.0308(11) Uani 1 1 d .
H20A H -0.0855 0.0524 0.4026 0.037 Uiso 1 1 calc R
C21 C -0.1356(3) -0.00479(18) 0.4765(4) 0.0291(10) Uani 1 1 d .
C22 C -0.1924(3) -0.02619(19) 0.3659(4) 0.0325(11) Uani 1 1 d .
H22A H -0.1914 -0.0117 0.2958 0.039 Uiso 1 1 calc R
C23 C -0.2486(3) -0.0672(2) 0.3575(4) 0.0367(12) Uani 1 1 d .
H23A H -0.2860 -0.0810 0.2820 0.044 Uiso 1 1 calc R
C24 C -0.2514(3) -0.0890(2) 0.4599(5) 0.0379(12) Uani 1 1 d .
H24A H -0.2915 -0.1168 0.4541 0.046 Uiso 1 1 calc R
C25 C -0.1953(3) -0.06975(19) 0.5689(4) 0.0346(11) Uani 1 1 d .
H25A H -0.1960 -0.0856 0.6381 0.041 Uiso 1 1 calc R
C26 C -0.1368(3) -0.02720(18) 0.5808(4) 0.0267(10) 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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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
O2 Fe1 O2 95.3(7) 2_556 .
O2 Fe1 O1 156.4(3) 2_556 2_556
O2 Fe1 O1 96.3(8) . 2_556
O2 Fe1 O1 96.3(8) 2_556 .
O2 Fe1 O1 156.4(3) . .
O1 Fe1 O1 80.7(8) 2_556 .
O2 Fe1 N4 83.6(4) 2_556 2_556
O2 Fe1 N4 102.5(4) . 2_556
O1 Fe1 N4 73.9(2) 2_556 2_556
O1 Fe1 N4 99.1(2) . 2_556
O2 Fe1 N4 102.5(4) 2_556 .
O2 Fe1 N4 83.6(4) . .
O1 Fe1 N4 99.1(2) 2_556 .
O1 Fe1 N4 73.9(2) . .
N4 Fe1 N4 171.0(2) 2_556 .
O4 Fe2 O4 90.8(8) . 2_556
O4 Fe2 O3 159.7(3) . .
O4 Fe2 O3 93.4(8) 2_556 .
O4 Fe2 O3 93.4(8) . 2_556
O4 Fe2 O3 159.7(3) 2_556 2_556
O3 Fe2 O3 89.5(8) . 2_556
O4 Fe2 N6 109.9(2) . 2_556
O4 Fe2 N6 85.6(3) 2_556 2_556
O3 Fe2 N6 90.1(3) . 2_556
O3 Fe2 N6 74.3(2) 2_556 2_556
O4 Fe2 N6 85.6(3) . .
O4 Fe2 N6 109.9(2) 2_556 .
O3 Fe2 N6 74.3(2) . .
O3 Fe2 N6 90.1(3) 2_556 .
N6 Fe2 N6 158.3(3) 2_556 .
O7 Cl1 O7 109.8(9) . 2
O7 Cl1 O6 111.1(7) . .
O7 Cl1 O6 104.5(7) 2 .
O7 Cl1 O6 104.5(7) . 2
O7 Cl1 O6 111.1(7) 2 2
O6 Cl1 O6 116.0(9) . 2
C11 O1 Fe1 117.5(3) . .
C19 O2 Fe1 135.7(4) . .
C12 O3 Fe2 118.4(3) . .
C26 O4 Fe2 135.0(4) . .
C1 N1 C5 117.6(4) . .
C10 N2 C6 118.1(5) . .
C11 N3 N4 114.2(6) . .
C11 N3 H3A 122.9 . .
N4 N3 H3A 122.9 . .
C13 N4 N3 115.7(6) . .
C13 N4 Fe1 129.9(5) . .
N3 N4 Fe1 114.3(3) . .
C12 N5 N6 111.9(6) . .
C12 N5 H5A 124.0 . .
N6 N5 H5A 124.0 . .
C20 N6 N5 117.1(6) . .
C20 N6 Fe2 128.4(5) . .
N5 N6 Fe2 114.4(3) . .
N1 C1 C2 124.0(6) . .
N1 C1 H1B 118.0 . .
C2 C1 H1B 118.0 . .
C3 C2 C1 118.3(6) . .
C3 C2 H2B 120.8 . .
C1 C2 H2B 120.8 . .
C2 C3 C4 119.0(5) . .
C2 C3 H3B 120.5 . .
C4 C3 H3B 120.5 . .
C3 C4 C5 118.4(6) . .
C3 C4 C11 119.9(4) . .
C5 C4 C11 121.7(6) . .
N1 C5 C4 122.6(6) . .
N1 C5 C6 115.4(4) . .
C4 C5 C6 122.0(6) . .
N2 C6 C7 123.2(6) . .
N2 C6 C5 113.3(4) . .
C7 C6 C5 123.5(6) . .
C8 C7 C6 117.0(7) . .
C8 C7 C12 122.7(5) . .
C6 C7 C12 120.3(6) . .
C9 C8 C7 119.9(5) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C8 C9 C10 118.8(6) . .
C8 C9 H9A 120.6 . .
C10 C9 H9A 120.6 . .
N2 C10 C9 122.7(7) . .
N2 C10 H10A 118.6 . .
C9 C10 H10A 118.6 . .
O1 C11 N3 119.9(7) . .
O1 C11 C4 123.9(4) . .
N3 C11 C4 116.2(6) . .
O3 C12 N5 120.7(7) . .
O3 C12 C7 119.0(4) . .
N5 C12 C7 120.2(6) . .
N4 C13 C14 123.0(6) . .
N4 C13 H13A 118.5 . .
C14 C13 H13A 118.5 . .
C19 C14 C15 119.0(7) . .
C19 C14 C13 123.0(5) . .
C15 C14 C13 118.0(6) . .
C16 C15 C14 121.7(6) . .
C16 C15 H15A 119.1 . .
C14 C15 H15A 119.1 . .
C15 C16 C17 118.9(5) . .
C15 C16 H16A 120.5 . .
C17 C16 H16A 120.5 . .
C18 C17 C16 120.6(7) . .
C18 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
C17 C18 C19 121.7(6) . .
C17 C18 H18A 119.2 . .
C19 C18 H18A 119.2 . .
O2 C19 C18 119.7(5) . .
O2 C19 C14 122.4(7) . .
C18 C19 C14 117.9(5) . .
N6 C20 C21 124.6(6) . .
N6 C20 H20A 117.7 . .
C21 C20 H20A 117.7 . .
C22 C21 C26 118.8(7) . .
C22 C21 C20 117.7(6) . .
C26 C21 C20 123.4(5) . .
C23 C22 C21 121.5(6) . .
C23 C22 H22A 119.2 . .
C21 C22 H22A 119.2 . .
C22 C23 C24 120.2(5) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C25 C24 C23 119.2(7) . .
C25 C24 H24A 120.4 . .
C23 C24 H24A 120.4 . .
C24 C25 C26 122.0(6) . .
C24 C25 H25A 119.0 . .
C26 C25 H25A 119.0 . .
O4 C26 C25 119.1(6) . .
O4 C26 C21 122.7(7) . .
C25 C26 C21 118.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.898(12) 2_556
Fe1 O2 1.898(12) .
Fe1 O1 2.099(14) 2_556
Fe1 O1 2.099(14) .
Fe1 N4 2.13(2) 2_556
Fe1 N4 2.13(2) .
Fe2 O4 1.922(13) .
Fe2 O4 1.922(13) 2_556
Fe2 O3 2.027(14) .
Fe2 O3 2.027(14) 2_556
Fe2 N6 2.117(19) 2_556
Fe2 N6 2.117(19) .
Cl1 O7 1.411(11) .
Cl1 O7 1.411(11) 2
Cl1 O6 1.418(10) .
Cl1 O6 1.418(10) 2
O1 C11 1.252(11) .
O2 C19 1.327(10) .
O3 C12 1.272(11) .
O4 C26 1.323(11) .
N1 C1 1.328(12) .
N1 C5 1.344(10) .
N2 C10 1.335(11) .
N2 C6 1.339(11) .
N3 C11 1.339(10) .
N3 N4 1.385(10) .
N3 H3A 0.8800 .
N4 C13 1.298(9) .
N5 C12 1.322(10) .
N5 N6 1.400(10) .
N5 H5A 0.8800 .
N6 C20 1.297(10) .
C1 C2 1.385(11) .
C1 H1B 0.9500 .
C2 C3 1.382(11) .
C2 H2B 0.9500 .
C3 C4 1.391(13) .
C3 H3B 0.9500 .
C4 C5 1.398(10) .
C4 C11 1.483(11) .
C5 C6 1.494(14) .
C6 C7 1.403(11) .
C7 C8 1.389(12) .
C7 C12 1.474(11) .
C8 C9 1.379(12) .
C8 H8A 0.9500 .
C9 C10 1.381(12) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C13 C14 1.421(11) .
C13 H13A 0.9500 .
C14 C19 1.417(12) .
C14 C15 1.420(11) .
C15 C16 1.365(11) .
C15 H15A 0.9500 .
C16 C17 1.393(13) .
C16 H16A 0.9500 .
C17 C18 1.385(11) .
C17 H17A 0.9500 .
C18 C19 1.393(11) .
C18 H18A 0.9500 .
C20 C21 1.424(11) .
C20 H20A 0.9500 .
C21 C22 1.412(11) .
C21 C26 1.417(13) .
C22 C23 1.364(12) .
C22 H22A 0.9500 .
C23 C24 1.403(13) .
C23 H23A 0.9500 .
C24 C25 1.378(12) .
C24 H24A 0.9500 .
C25 C26 1.409(12) .
C25 H25A 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A N2 0.88 2.18 2.97(2) 149.7 7_557
N5 H5A O5 0.88 1.91 2.75(3) 159.2 .
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
O2 Fe1 O1 C11 104.4(4) 2_556
O2 Fe1 O1 C11 -14.7(5) .
O1 Fe1 O1 C11 -99.2(4) 2_556
N4 Fe1 O1 C11 -171.1(3) 2_556
N4 Fe1 O1 C11 3.2(3) .
O2 Fe1 O2 C19 -83.8(6) 2_556
O1 Fe1 O2 C19 116.8(5) 2_556
O1 Fe1 O2 C19 35.6(7) .
N4 Fe1 O2 C19 -168.4(4) 2_556
N4 Fe1 O2 C19 18.3(4) .
O4 Fe2 O3 C12 11.8(6) .
O4 Fe2 O3 C12 113.5(3) 2_556
O3 Fe2 O3 C12 -86.6(4) 2_556
N6 Fe2 O3 C12 -160.9(4) 2_556
N6 Fe2 O3 C12 3.7(3) .
O4 Fe2 O4 C26 -113.6(5) 2_556
O3 Fe2 O4 C26 -11.5(7) .
O3 Fe2 O4 C26 86.2(5) 2_556
N6 Fe2 O4 C26 160.7(4) 2_556
N6 Fe2 O4 C26 -3.7(4) .
C11 N3 N4 C13 -177.4(4) .
C11 N3 N4 Fe1 -1.0(4) .
O2 Fe1 N4 C13 81.7(8) 2_556
O2 Fe1 N4 C13 -12.4(4) .
O1 Fe1 N4 C13 -107.8(8) 2_556
O1 Fe1 N4 C13 174.7(4) .
N4 Fe1 N4 C13 -145.9(5) 2_556
O2 Fe1 N4 N3 -94.1(8) 2_556
O2 Fe1 N4 N3 171.8(3) .
O1 Fe1 N4 N3 76.4(8) 2_556
O1 Fe1 N4 N3 -1.0(2) .
N4 Fe1 N4 N3 38.3(5) 2_556
C12 N5 N6 C20 -177.8(4) .
C12 N5 N6 Fe2 4.0(4) .
O4 Fe2 N6 C20 0.8(4) .
O4 Fe2 N6 C20 90.1(9) 2_556
O3 Fe2 N6 C20 178.0(4) .
O3 Fe2 N6 C20 -92.6(9) 2_556
N6 Fe2 N6 C20 -136.2(5) 2_556
O4 Fe2 N6 N5 178.8(3) .
O4 Fe2 N6 N5 -92.0(8) 2_556
O3 Fe2 N6 N5 -4.1(2) .
O3 Fe2 N6 N5 85.4(8) 2_556
N6 Fe2 N6 N5 41.7(5) 2_556
C5 N1 C1 C2 1.6(7) .
N1 C1 C2 C3 -2.0(7) .
C1 C2 C3 C4 -0.5(6) .
C2 C3 C4 C5 3.3(6) .
C2 C3 C4 C11 -177.7(4) .
C1 N1 C5 C4 1.4(6) .
C1 N1 C5 C6 178.6(4) .
C3 C4 C5 N1 -3.8(6) .
C11 C4 C5 N1 177.1(4) .
C3 C4 C5 C6 179.1(4) .
C11 C4 C5 C6 0.1(6) .
C10 N2 C6 C7 4.3(6) .
C10 N2 C6 C5 -173.9(4) .
N1 C5 C6 N2 -84.4(9) .
C4 C5 C6 N2 92.8(9) .
N1 C5 C6 C7 97.4(9) .
C4 C5 C6 C7 -85.4(9) .
N2 C6 C7 C8 -5.0(6) .
C5 C6 C7 C8 173.0(4) .
N2 C6 C7 C12 174.5(4) .
C5 C6 C7 C12 -7.4(6) .
C6 C7 C8 C9 1.1(6) .
C12 C7 C8 C9 -178.5(4) .
C7 C8 C9 C10 3.1(7) .
C6 N2 C10 C9 0.3(7) .
C8 C9 C10 N2 -4.0(8) .
Fe1 O1 C11 N3 -5.0(5) .
Fe1 O1 C11 C4 173.8(3) .
N4 N3 C11 O1 3.9(5) .
N4 N3 C11 C4 -174.9(3) .
C3 C4 C11 O1 -158.0(5) .
C5 C4 C11 O1 21.0(7) .
C3 C4 C11 N3 20.8(6) .
C5 C4 C11 N3 -160.1(4) .
Fe2 O3 C12 N5 -2.8(5) .
Fe2 O3 C12 C7 179.3(3) .
N6 N5 C12 O3 -1.0(5) .
N6 N5 C12 C7 176.9(3) .
C8 C7 C12 O3 -172.9(4) .
C6 C7 C12 O3 7.6(6) .
C8 C7 C12 N5 9.2(6) .
C6 C7 C12 N5 -170.4(4) .
N3 N4 C13 C14 -178.6(4) .
Fe1 N4 C13 C14 5.6(7) .
N4 C13 C14 C19 2.8(7) .
N4 C13 C14 C15 -178.0(4) .
C19 C14 C15 C16 -1.3(7) .
C13 C14 C15 C16 179.5(4) .
C14 C15 C16 C17 -1.0(7) .
C15 C16 C17 C18 1.9(8) .
C16 C17 C18 C19 -0.5(7) .
Fe1 O2 C19 C18 162.9(3) .
Fe1 O2 C19 C14 -16.5(7) .
C17 C18 C19 O2 178.7(4) .
C17 C18 C19 C14 -1.8(7) .
C15 C14 C19 O2 -177.9(4) .
C13 C14 C19 O2 1.2(7) .
C15 C14 C19 C18 2.7(6) .
C13 C14 C19 C18 -178.2(4) .
N5 N6 C20 C21 -177.9(4) .
Fe2 N6 C20 C21 0.0(6) .
N6 C20 C21 C22 179.3(4) .
N6 C20 C21 C26 0.9(7) .
C26 C21 C22 C23 0.9(7) .
C20 C21 C22 C23 -177.5(4) .
C21 C22 C23 C24 0.3(7) .
C22 C23 C24 C25 -1.8(7) .
C23 C24 C25 C26 2.2(7) .
Fe2 O4 C26 C25 -175.8(3) .
Fe2 O4 C26 C21 5.5(7) .
C24 C25 C26 O4 -179.8(4) .
C24 C25 C26 C21 -1.1(7) .
C22 C21 C26 O4 178.2(4) .
C20 C21 C26 O4 -3.5(7) .
C22 C21 C26 C25 -0.4(6) .
C20 C21 C26 C25 177.8(4) .
