#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/78/2207838.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_2207838
loop_
_publ_author_name
'Hou, Zhen-Yu'
'Zhu, Dong-Mei'
_publ_section_title
;1,1'-(Butane-1,4-diyl)bis(1H-benzimidazol-3-ium)
 bis[bis(pyridine-2,6-dicarboxylato-κ³O,N,O')ferrate(III)]
 methanol disolvate
;
_journal_coeditor_code           NG6243
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1
_journal_page_last               m3
_journal_paper_doi               10.1107/S1600536805039152
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C18 H20 N4) [Fe(C7 H3 N O4 )2]2 , 2C H4 O'
_chemical_formula_moiety         'C18 H20 N4 2+, 2C14 H6 Fe N2 O8 -, 2C H4 O'
_chemical_formula_sum            'C48 H40 Fe2 N8 O18'
_chemical_formula_weight         1128.58
_chemical_name_systematic
;
1,1'-(Butane-1,4-diyl)bi-1H-benzimidazol-3-ium
bis[bis(pyridine-2,6-dicarboxylato-κ³O,N,O')ferrate(III)]
methanol disolvate
;
_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                106.50(3)
_cell_angle_beta                 101.19(3)
_cell_angle_gamma                103.07(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2751(19)
_cell_length_b                   11.035(2)
_cell_length_c                   13.167(3)
_cell_measurement_reflns_used    779
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.99
_cell_measurement_theta_min      2.14
_cell_volume                     1209.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8712
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0563
_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)+(0.06P)²+0.88P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                3875
_reflns_number_total             4764
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng6243.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207838
_cod_database_fobs_code          2207838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
C1 0.6926(4) 1.0617(3) 1.0015(3) 0.0357(7) Uani d . 1 C
C2 0.7244(4) 1.0636(4) 1.1099(3) 0.0413(8) Uani d . 1 C
H2 0.6968 1.1225 1.1632 0.050 Uiso calc R 1 H
C3 0.7972(4) 0.9767(4) 1.1366(3) 0.0442(8) Uani d . 1 C
H3 0.8200 0.9773 1.2088 0.053 Uiso calc R 1 H
C4 0.8369(4) 0.8886(3) 1.0571(3) 0.0380(8) Uani d . 1 C
H4 0.8852 0.8290 1.0746 0.046 Uiso calc R 1 H
C5 0.8032(3) 0.8914(3) 0.9518(2) 0.0311(7) Uani d . 1 C
C6 0.6193(4) 1.1504(3) 0.9533(3) 0.0351(7) Uani d . 1 C
C7 0.8393(4) 0.8089(3) 0.8531(3) 0.0340(7) Uani d . 1 C
C8 0.5383(3) 0.8588(3) 0.5293(3) 0.0295(6) Uani d . 1 C
H9E 0.9205 0.7792 0.6721 0.035 Uiso d R 1 H
C9 0.5241(4) 0.8296(4) 0.4180(3) 0.0422(8) Uani d . 1 C
H9 0.4370 0.7662 0.3664 0.051 Uiso calc R 1 H
C10 0.6420(5) 0.8965(4) 0.3834(3) 0.0486(9) Uani d . 1 C
H10 0.6336 0.8789 0.3087 0.058 Uiso calc R 1 H
C11 0.7723(4) 0.9900(3) 0.4629(3) 0.0355(7) Uani d . 1 C
H11 0.8521 1.0359 0.4423 0.043 Uiso calc R 1 H
C12 0.7799(3) 1.0128(3) 0.5732(2) 0.0284(6) Uani d . 1 C
C13 0.4284(4) 0.7997(3) 0.5859(3) 0.0370(7) Uani d . 1 C
C14 0.9097(4) 1.1072(3) 0.6736(3) 0.0359(7) Uani d . 1 C
C15 0.3360(4) 0.5495(3) 0.7372(3) 0.0345(7) Uani d . 1 C
C16 0.4811(4) 0.5538(3) 0.7256(3) 0.0394(8) Uani d . 1 C
H16A 0.5247 0.5991 0.6839 0.047 Uiso calc R 1 H
C17 0.5572(4) 0.4872(4) 0.7792(3) 0.0445(8) Uani d . 1 C
H17A 0.6554 0.4869 0.7732 0.053 Uiso calc R 1 H
C18 0.4937(4) 0.4200(4) 0.8424(3) 0.0483(9) Uani d . 1 C
H18A 0.5507 0.3773 0.8781 0.058 Uiso calc R 1 H
C19 0.3489(4) 0.4155(3) 0.8533(3) 0.0430(8) Uani d . 1 C
H19A 0.3050 0.3695 0.8944 0.052 Uiso calc R 1 H
C20 0.2711(4) 0.4834(3) 0.7994(3) 0.0353(7) Uani d . 1 C
C21 0.1078(4) 0.5786(3) 0.7354(3) 0.0367(7) Uani d . 1 C
H21A 0.0217 0.6076 0.7215 0.044 Uiso calc R 1 H
C22 0.0148(4) 0.4522(3) 0.8512(3) 0.0380(7) Uani d . 1 C
H22A 0.0059 0.3598 0.8401 0.046 Uiso calc R 1 H
H22B -0.0853 0.4572 0.8173 0.046 Uiso calc R 1 H
C23 0.0597(4) 0.5286(3) 0.9734(3) 0.0389(8) Uani d . 1 C
H23B 0.0673 0.6209 0.9851 0.047 Uiso calc R 1 H
H23A 0.1599 0.5240 1.0078 0.047 Uiso calc R 1 H
C24 0.8961(5) 0.6846(4) 0.5266(3) 0.0521(9) Uani d . 1 C
H24A 0.8356 0.7248 0.4864 0.078 Uiso calc R 1 H
H24B 0.8290 0.6152 0.5409 0.078 Uiso calc R 1 H
H24C 0.9590 0.6484 0.4839 0.078 Uiso calc R 1 H
Fe1 0.68843(5) 0.98165(4) 0.76879(4) 0.03254(15) Uani d . 1 Fe
N1 0.7338(3) 0.9765(3) 0.9268(2) 0.0324(6) Uani d . 1 N
N2 0.6650(3) 0.9485(3) 0.6026(2) 0.0295(5) Uani d . 1 N
N3 0.2277(3) 0.6065(3) 0.6977(2) 0.0362(6) Uani d . 1 N
H3E 0.2352 0.6476 0.6494 0.043 Uiso d R 1 H
N4 0.1276(3) 0.5030(3) 0.7961(2) 0.0326(6) Uani d . 1 N
O1 0.6088(3) 1.1228(2) 0.84865(17) 0.0325(5) Uani d . 1 O
O2 0.5797(3) 1.2364(3) 1.0107(2) 0.0484(6) Uani d . 1 O
O3 0.7941(3) 0.8350(2) 0.76377(19) 0.0396(5) Uani d . 1 O
O4 0.9037(3) 0.7241(3) 0.8583(2) 0.0427(6) Uani d . 1 O
O5 0.4744(3) 0.8502(2) 0.69136(18) 0.0373(5) Uani d . 1 O
O6 0.3070(3) 0.7114(3) 0.5324(2) 0.0487(6) Uani d . 1 O
O7 0.8761(3) 1.1106(2) 0.76627(18) 0.0402(5) Uani d . 1 O
O8 1.0268(3) 1.1721(3) 0.6645(2) 0.0524(7) Uani d . 1 O
O9 0.9909(3) 0.7808(3) 0.6272(2) 0.0538(7) Uani d . 1 O
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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 119.4(3) no
N1 C1 C6 . . 112.1(3) no
C2 C1 C6 . . 128.4(3) no
C3 C2 C1 . . 118.8(3) no
C3 C2 H2 . . 120.6 no
C1 C2 H2 . . 120.6 no
C2 C3 C4 . . 120.5(3) no
C2 C3 H3 . . 119.8 no
C4 C3 H3 . . 119.8 no
C5 C4 C3 . . 118.2(3) no
C5 C4 H4 . . 120.9 no
C3 C4 H4 . . 120.9 no
N1 C5 C4 . . 120.9(3) no
N1 C5 C7 . . 111.2(3) no
C4 C5 C7 . . 127.8(3) no
O2 C6 O1 . . 126.9(3) no
O2 C6 C1 . . 120.8(3) no
O1 C6 C1 . . 112.3(3) no
O4 C7 O3 . . 124.3(3) no
O4 C7 C5 . . 121.9(3) no
O3 C7 C5 . . 113.8(3) no
N2 C8 C9 . . 119.7(3) no
N2 C8 C13 . . 111.3(3) no
C9 C8 C13 . . 129.0(3) no
C8 C9 C10 . . 119.4(3) no
C8 C9 H9 . . 120.3 no
C10 C9 H9 . . 120.3 no
C11 C10 C9 . . 118.9(3) no
C11 C10 H10 . . 120.5 no
C9 C10 H10 . . 120.5 no
C12 C11 C10 . . 118.5(3) no
C12 C11 H11 . . 120.8 no
C10 C11 H11 . . 120.8 no
N2 C12 C11 . . 120.7(3) no
N2 C12 C14 . . 111.2(3) no
C11 C12 C14 . . 128.0(3) no
O6 C13 O5 . . 125.1(3) no
O6 C13 C8 . . 121.2(3) no
O5 C13 C8 . . 113.7(3) no
O8 C14 O7 . . 126.0(3) no
O8 C14 C12 . . 121.6(3) no
O7 C14 C12 . . 112.4(3) no
C16 C15 C20 . . 122.5(3) no
C16 C15 N3 . . 131.9(3) no
C20 C15 N3 . . 105.6(3) no
C17 C16 C15 . . 115.7(3) no
C17 C16 H16A . . 122.1 no
C15 C16 H16A . . 122.1 no
C16 C17 C18 . . 122.7(3) no
C16 C17 H17A . . 118.7 no
C18 C17 H17A . . 118.7 no
C19 C18 C17 . . 121.4(3) no
C19 C18 H18A . . 119.3 no
C17 C18 H18A . . 119.3 no
C18 C19 C20 . . 116.3(3) no
C18 C19 H19A . . 121.8 no
C20 C19 H19A . . 121.8 no
C15 C20 C19 . . 121.5(3) no
C15 C20 N4 . . 107.1(3) no
C19 C20 N4 . . 131.4(3) no
N3 C21 N4 . . 110.0(3) no
N3 C21 H21A . . 125.0 no
N4 C21 H21A . . 125.0 no
N4 C22 C23 . . 112.6(3) no
N4 C22 H22A . . 109.1 no
C23 C22 H22A . . 109.1 no
N4 C22 H22B . . 109.1 no
C23 C22 H22B . . 109.1 no
H22A C22 H22B . . 107.8 no
C22 C23 C23 . 2_567 110.6(4) no
C22 C23 H23B . . 109.5 no
C23 C23 H23B 2_567 . 109.5 no
C22 C23 H23A . . 109.5 no
C23 C23 H23A 2_567 . 109.5 no
H23B C23 H23A . . 108.1 no
O9 C24 H24A . . 109.5 no
O9 C24 H24B . . 109.5 no
H24A C24 H24B . . 109.5 no
O9 C24 H24C . . 109.5 no
H24A C24 H24C . . 109.5 no
H24B C24 H24C . . 109.5 no
O1 Fe1 O7 . . 93.60(10) yes
O1 Fe1 O5 . . 93.73(10) yes
O7 Fe1 O5 . . 150.61(9) yes
O1 Fe1 N1 . . 76.79(10) yes
O7 Fe1 N1 . . 105.10(10) yes
O5 Fe1 N1 . . 104.28(10) yes
O1 Fe1 O3 . . 151.81(9) yes
O7 Fe1 O3 . . 93.24(10) yes
O5 Fe1 O3 . . 93.59(10) yes
N1 Fe1 O3 . . 75.03(10) yes
O1 Fe1 N2 . . 117.19(10) yes
O7 Fe1 N2 . . 75.91(10) yes
O5 Fe1 N2 . . 75.43(10) yes
N1 Fe1 N2 . . 166.01(10) yes
O3 Fe1 N2 . . 91.00(10) yes
C5 N1 C1 . . 122.2(3) yes
C5 N1 Fe1 . . 120.2(2) yes
C1 N1 Fe1 . . 117.6(2) yes
C12 N2 C8 . . 122.7(3) no
C12 N2 Fe1 . . 118.6(2) no
C8 N2 Fe1 . . 118.7(2) no
C21 N3 C15 . . 109.3(3) no
C21 N3 H3E . . 125.7 no
C15 N3 H3E . . 124.8 no
C21 N4 C20 . . 108.0(3) no
C21 N4 C22 . . 124.6(3) no
C20 N4 C22 . . 127.3(3) no
C6 O1 Fe1 . . 121.2(2) no
C7 O3 Fe1 . . 119.7(2) no
C13 O5 Fe1 . . 120.5(2) no
C14 O7 Fe1 . . 121.1(2) no
C24 O9 H9E . . 100.5 no
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
C1 N1 . 1.335(4) yes
C1 C2 . 1.393(5) no
C1 C6 . 1.520(5) no
C2 C3 . 1.375(5) no
C2 H2 . 0.9300 no
C3 C4 . 1.382(5) no
C3 H3 . 0.9300 no
C4 C5 . 1.372(4) no
C4 H4 . 0.9300 no
C5 N1 . 1.330(4) yes
C5 C7 . 1.504(5) no
C6 O2 . 1.210(4) yes
C6 O1 . 1.303(4) yes
C7 O4 . 1.229(4) yes
C7 O3 . 1.303(4) yes
C8 N2 . 1.336(4) yes
C8 C9 . 1.380(5) no
C8 C13 . 1.514(4) no
C9 C10 . 1.403(5) no
C9 H9 . 0.9300 no
C10 C11 . 1.397(5) no
C10 H10 . 0.9300 no
C11 C12 . 1.386(4) no
C11 H11 . 0.9300 no
C12 N2 . 1.328(4) yes
C12 C14 . 1.522(5) no
C13 O6 . 1.233(4) yes
C13 O5 . 1.282(4) yes
C14 O8 . 1.205(4) yes
C14 O7 . 1.310(4) yes
C15 C16 . 1.376(4) no
C15 C20 . 1.378(5) no
C15 N3 . 1.395(4) yes
C16 C17 . 1.368(5) no
C16 H16A . 0.9300 no
C17 C18 . 1.390(6) no
C17 H17A . 0.9300 no
C18 C19 . 1.369(5) no
C18 H18A . 0.9300 no
C19 C20 . 1.390(5) no
C19 H19A . 0.9300 no
C20 N4 . 1.391(4) yes
C21 N3 . 1.313(4) yes
C21 N4 . 1.327(4) yes
C21 H21A . 0.9300 no
C22 N4 . 1.482(4) yes
C22 C23 . 1.511(5) no
C22 H22A . 0.9700 no
C22 H22B . 0.9700 no
C23 C23 2_567 1.534(6) no
C23 H23B . 0.9700 no
C23 H23A . 0.9700 no
C24 O9 . 1.407(5) yes
C24 H24A . 0.9600 no
C24 H24B . 0.9600 no
C24 H24C . 0.9600 no
Fe1 O1 . 1.992(2) yes
Fe1 O7 . 1.996(3) yes
Fe1 O5 . 2.039(3) yes
Fe1 N1 . 2.061(3) yes
Fe1 O3 . 2.066(2) yes
Fe1 N2 . 2.073(3) yes
N3 H3E . 0.8847 yes
O9 H9E . 0.9628 no
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
_geom_hbond_publ_flag
N3 H3E O6 . 0.88 2.03 2.879(4) 161 yes
O9 H9E O3 . 0.96 1.91 2.843(4) 161 yes
C22 H22A O7 1_445 0.97 2.55 3.460(4) 157 yes
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_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . -0.2(5) no
C6 C1 C2 C3 . -177.5(3) no
C1 C2 C3 C4 . -0.5(5) no
C2 C3 C4 C5 . 0.7(5) no
C3 C4 C5 N1 . -0.2(5) no
C3 C4 C5 C7 . 178.0(3) no
N1 C1 C6 O2 . -177.6(3) no
C2 C1 C6 O2 . -0.2(5) no
N1 C1 C6 O1 . 1.5(4) no
C2 C1 C6 O1 . 178.9(3) no
N1 C5 C7 O4 . 179.9(3) no
C4 C5 C7 O4 . 1.6(5) no
N1 C5 C7 O3 . -1.0(4) no
C4 C5 C7 O3 . -179.3(3) no
N2 C8 C9 C10 . -1.1(5) no
C13 C8 C9 C10 . -179.5(3) no
C8 C9 C10 C11 . 0.9(5) no
C9 C10 C11 C12 . 0.1(5) no
C10 C11 C12 N2 . -0.9(5) no
C10 C11 C12 C14 . 178.9(3) no
N2 C8 C13 O6 . -177.4(3) no
C9 C8 C13 O6 . 1.1(5) no
N2 C8 C13 O5 . 2.7(4) no
C9 C8 C13 O5 . -178.9(3) no
N2 C12 C14 O8 . 177.8(3) no
C11 C12 C14 O8 . -2.0(5) no
N2 C12 C14 O7 . -4.0(4) no
C11 C12 C14 O7 . 176.2(3) no
C20 C15 C16 C17 . 0.4(5) no
N3 C15 C16 C17 . 178.4(4) no
C15 C16 C17 C18 . -0.5(5) no
C16 C17 C18 C19 . 0.9(6) no
C17 C18 C19 C20 . -1.1(6) no
C16 C15 C20 C19 . -0.7(5) no
N3 C15 C20 C19 . -179.2(3) no
C16 C15 C20 N4 . 178.0(3) no
N3 C15 C20 N4 . -0.4(4) no
C18 C19 C20 C15 . 1.0(5) no
C18 C19 C20 N4 . -177.4(3) no
N4 C22 C23 C23 2_567 -179.5(3) no
C4 C5 N1 C1 . -0.6(5) no
C7 C5 N1 C1 . -179.0(3) no
C4 C5 N1 Fe1 . 178.7(2) no
C7 C5 N1 Fe1 . 0.3(3) no
C2 C1 N1 C5 . 0.8(5) no
C6 C1 N1 C5 . 178.5(3) no
C2 C1 N1 Fe1 . -178.5(2) no
C6 C1 N1 Fe1 . -0.8(3) no
O1 Fe1 N1 C5 . -179.3(2) no
O7 Fe1 N1 C5 . -89.1(2) no
O5 Fe1 N1 C5 . 90.2(2) no
O3 Fe1 N1 C5 . 0.3(2) no
N2 Fe1 N1 C5 . 3.2(6) no
O1 Fe1 N1 C1 . 0.1(2) no
O7 Fe1 N1 C1 . 90.3(2) no
O5 Fe1 N1 C1 . -90.5(2) no
O3 Fe1 N1 C1 . 179.6(3) no
N2 Fe1 N1 C1 . -177.5(4) no
C11 C12 N2 C8 . 0.7(5) no
C14 C12 N2 C8 . -179.2(3) no
C11 C12 N2 Fe1 . 177.4(2) no
C14 C12 N2 Fe1 . -2.4(3) no
C9 C8 N2 C12 . 0.3(5) no
C13 C8 N2 C12 . 179.0(3) no
C9 C8 N2 Fe1 . -176.4(2) no
C13 C8 N2 Fe1 . 2.3(3) no
O1 Fe1 N2 C12 . 92.2(2) no
O7 Fe1 N2 C12 . 5.4(2) no
O5 Fe1 N2 C12 . 178.9(2) no
N1 Fe1 N2 C12 . -90.5(5) no
O3 Fe1 N2 C12 . -87.6(2) no
O1 Fe1 N2 C8 . -90.9(2) no
O7 Fe1 N2 C8 . -177.7(2) no
O5 Fe1 N2 C8 . -4.3(2) no
N1 Fe1 N2 C8 . 86.4(5) no
O3 Fe1 N2 C8 . 89.2(2) no
N4 C21 N3 C15 . -1.5(4) no
C16 C15 N3 C21 . -177.1(4) no
C20 C15 N3 C21 . 1.1(4) no
N3 C21 N4 C20 . 1.2(4) no
N3 C21 N4 C22 . -179.7(3) no
C15 C20 N4 C21 . -0.5(4) no
C19 C20 N4 C21 . 178.1(4) no
C15 C20 N4 C22 . -179.5(3) no
C19 C20 N4 C22 . -0.9(6) no
C23 C22 N4 C21 . -102.7(4) no
C23 C22 N4 C20 . 76.2(4) no
O2 C6 O1 Fe1 . 177.4(3) no
C1 C6 O1 Fe1 . -1.6(4) no
O7 Fe1 O1 C6 . -103.8(2) no
O5 Fe1 O1 C6 . 104.7(2) no
N1 Fe1 O1 C6 . 0.9(2) no
O3 Fe1 O1 C6 . 0.0(4) no
N2 Fe1 O1 C6 . -179.7(2) no
O4 C7 O3 Fe1 . -179.6(3) no
C5 C7 O3 Fe1 . 1.3(4) no
O1 Fe1 O3 C7 . 0.1(4) no
O7 Fe1 O3 C7 . 103.9(2) no
O5 Fe1 O3 C7 . -104.7(2) no
N1 Fe1 O3 C7 . -0.9(2) no
N2 Fe1 O3 C7 . 179.8(2) no
O6 C13 O5 Fe1 . 173.4(3) no
C8 C13 O5 Fe1 . -6.6(4) no
O1 Fe1 O5 C13 . 123.2(2) no
O7 Fe1 O5 C13 . 19.1(4) no
N1 Fe1 O5 C13 . -159.5(2) no
O3 Fe1 O5 C13 . -84.0(3) no
N2 Fe1 O5 C13 . 6.1(2) no
O8 C14 O7 Fe1 . -172.6(3) no
C12 C14 O7 Fe1 . 9.3(4) no
O1 Fe1 O7 C14 . -125.4(3) no
O5 Fe1 O7 C14 . -21.2(4) no
N1 Fe1 O7 C14 . 157.3(2) no
O3 Fe1 O7 C14 . 82.0(3) no
N2 Fe1 O7 C14 . -8.2(2) no
