##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_journal_date_recd_electronic     2023-09-18
_journal_date_accepted     2023-09-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2023
_journal_volume     79
_journal_issue     10
_journal_page_first     962
_journal_page_last     966
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989023008423
_journal_coeditor_code     TX2075
_publ_contact_author_name     'Maksym Seredyuk'
_publ_contact_author_address
;
Department of Chemistry, Taras Shevchenko National University of Kyiv,
Volodymyrska Street 64, Kyiv, 01601,
Ukraine
;
_publ_contact_author_email     'mlseredyuk@gmail.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Crystal structure of
bis{3-(3,4-dimethoxyphenyl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-\
ato}iron(II)--methanol--chloroform (1/2/2)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Znovjyak, Kateryna' .
;
Department of Chemistry, Taras Shevchenko National University of Kyiv,
Volodymyrska Street 64, Kyiv, 01601,
Ukraine
;
    'Fritsky, Igor O.' .
;
Department of Chemistry, Taras Shevchenko National University of Kyiv,
Volodymyrska Street 64, Kyiv, 01601,
Ukraine
;
    'Sliva, Tatiana Y.' .
;
Department of Chemistry, Taras Shevchenko National University of Kyiv,
Volodymyrska Street 64, Kyiv, 01601,
Ukraine
;
    'Amirkhanov, Vladimir M.' .
;
Department of Chemistry, Taras Shevchenko National University of Kyiv,
Volodymyrska Street 64, Kyiv, 01601,
Ukraine
;
    'Malinkin, Sergey O.' .
;
Department of Chemistry, Taras Shevchenko National University of Kyiv,
Volodymyrska Street 64, Kyiv, 01601,
Ukraine
;
    'Shova, Sergiu' .
;
Department of Inorganic Polymers, "Petru Poni" Institute of Macromolecular
Chemistry, Romanian Academy of Science, Aleea Grigore Ghica Voda 41-A, Iasi
700487,
Romania
;
    'Seredyuk, Maksym' .
;
Department of Chemistry, Taras Shevchenko National University of Kyiv,
Volodymyrska Street 64, Kyiv, 01601,
Ukraine
;
_publ_section_synopsis
;
The title compound, a charge-neutral
bis{5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-ato)-6-(pyrazol-1-yl)pyridine}
iron(II) dimethanol dichloroform solvate, is a high-spin complex with a
distorted pseudooctahedral coordination environment of the metal ion. Due to
the tapered shape and polar nature, the molecules stack in one-dimensional
columns that are bound by weak hydrogen bonds into layers, which, in turn, are
arranged in a three-dimensional network without interlayer interactions below
van der Waals radii.
;
_chemical_name_systematic
;
Bis{3-(3,4-dimethoxyphenyl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-\
1,2,4-triazol-3-ato}iron(II)--methanol--chloroform (1/2/2)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C36 H30 Fe N12 O4, 2(C H Cl3), 2(C H4 O)'
_chemical_formula_sum     'C40 H40 Cl6 Fe N12 O6'
_chemical_formula_iupac     '[Fe (C18 H15 N6 O2)2], 2C H4 O, 2C H Cl3'
_chemical_formula_weight     1053.39
_chemical_melting_point     ?
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'P b c n'
_space_group_name_Hall     '-P 2n 2ab'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z+1/2'
    '-x, y, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z-1/2'
    'x, -y, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     12.7195(9)
_cell_length_b     10.281(3)
_cell_length_c     36.735(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     4804.0(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2694
_cell_measurement_theta_min     2.0100
_cell_measurement_theta_max     22.0950
_cell_measurement_temperature     180.00(10)
_exptl_crystal_description     prism
_exptl_crystal_colour     'clear light yellow'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     1.456
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2160
_exptl_absorpt_coefficient_mu     0.706
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_absorpt_correction_T_min     0.99521
_exptl_absorpt_correction_T_max     1.00000
_diffrn_ambient_temperature     180.00(10)
_diffrn_source     'fine-focus sealed X-ray tube'
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Xcalibur, Eos'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector     'CCD plate'
_diffrn_detector_area_resol_mean     16.1593
_diffrn_reflns_number     18857
_diffrn_reflns_av_R_equivalents     0.0922
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_theta_min     1.947
_diffrn_reflns_theta_max     29.278
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.839
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -30
_diffrn_reflns_limit_l_max     45
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     5510
_reflns_number_gt     2962
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1590
_refine_ls_R_factor_gt     0.0791
_refine_ls_wR_factor_gt     0.1178
_refine_ls_wR_factor_ref     0.1446
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_restrained_S_all     1.034
_refine_ls_number_reflns     5510
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0352P)²+1.3579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.388
_refine_diff_density_min     -0.440
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
    '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'
_computing_data_collection
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_cell_refinement
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov et al.,  2009)
;
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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.500000 0.76448(9) 0.750000 0.0222(2) Uani d 1 . .
    Cl Cl1 0.66889(10) 0.30702(16) 0.48491(4) 0.0718(5) Uani d 1 . .
    Cl Cl3 0.45098(10) 0.2575(2) 0.46990(4) 0.0951(7) Uani d 1 . .
    Cl Cl2 0.60243(13) 0.05279(18) 0.46193(4) 0.0862(6) Uani d 1 . .
    N N3 0.6647(2) 0.7695(3) 0.76381(8) 0.0212(8) Uani d 1 . .
    O O1 0.6486(2) 0.1131(3) 0.56399(8) 0.0363(8) Uani d 1 . .
    N N4 0.5728(2) 0.6285(3) 0.71371(8) 0.0221(8) Uani d 1 . .
    N N2 0.6252(2) 0.9304(3) 0.80493(9) 0.0236(8) Uani d 1 . .
    N N5 0.5447(2) 0.5444(3) 0.68666(8) 0.0223(8) Uani d 1 . .
    O O2 0.4939(2) 0.2752(3) 0.56650(8) 0.0427(9) Uani d 1 . .
    N N1 0.5214(2) 0.9131(3) 0.79464(9) 0.0246(8) Uani d 1 . .
    O O3 0.3669(2) 0.6194(4) 0.64823(9) 0.0525(10) Uani d 1 . .
    H H3A 0.421091 0.594475 0.659283 0.079 Uiso calc 1 . .
    N N6 0.7165(2) 0.5103(3) 0.69940(8) 0.0221(8) Uani d 1 . .
    C C9 0.6755(3) 0.6051(4) 0.72010(10) 0.0216(10) Uani d 1 . .
    C C8 0.7306(3) 0.6878(4) 0.74638(10) 0.0208(9) Uani d 1 . .
    C C14 0.6502(3) 0.1976(4) 0.59249(11) 0.0272(10) Uani d 1 . .
    C C4 0.7027(3) 0.8539(4) 0.78750(10) 0.0222(10) Uani d 1 . .
    C C16 0.5594(3) 0.3751(4) 0.62214(11) 0.0261(10) Uani d 1 . .
    H H16 0.501808 0.433833 0.623005 0.031 Uiso calc 1 . .
    C C3 0.6331(3) 1.0150(4) 0.83276(12) 0.0348(12) Uani d 1 . .
    H H3 0.696474 1.042065 0.844178 0.042 Uiso calc 1 . .
    C C12 0.7199(3) 0.2910(4) 0.64749(11) 0.0296(11) Uani d 1 . .
    H H12 0.773273 0.291996 0.665593 0.036 Uiso calc 1 . .
    C C7 0.8379(3) 0.6927(4) 0.75259(11) 0.0295(11) Uani d 1 . .
    H H7 0.884266 0.634916 0.740344 0.035 Uiso calc 1 . .
    C C10 0.6324(3) 0.4768(4) 0.67851(10) 0.0222(10) Uani d 1 . .
    C C5 0.8097(3) 0.8673(4) 0.79519(11) 0.0300(11) Uani d 1 . .
    H H5 0.835528 0.930144 0.811906 0.036 Uiso calc 1 . .
    C C1 0.4682(3) 0.9884(4) 0.81718(11) 0.0281(11) Uani d 1 . .
    H H1 0.393795 0.996704 0.816911 0.034 Uiso calc 1 . .
    C C13 0.7257(3) 0.2015(4) 0.61954(11) 0.0304(11) Uani d 1 . .
    H H13 0.782566 0.141665 0.618878 0.036 Uiso calc 1 . .
    C C11 0.6377(3) 0.3795(4) 0.64968(10) 0.0246(10) Uani d 1 . .
    C C2 0.5343(3) 1.0548(5) 0.84167(13) 0.0399(13) Uani d 1 . .
    H H2 0.514382 1.114171 0.860259 0.048 Uiso calc 1 . .
    C C15 0.5664(3) 0.2858(4) 0.59409(11) 0.0266(10) Uani d 1 . .
    C C6 0.8757(3) 0.7825(5) 0.77677(12) 0.0361(12) Uani d 1 . .
    H H6 0.949305 0.786965 0.781044 0.043 Uiso calc 1 . .
    C C20 0.5675(3) 0.1923(5) 0.48712(13) 0.0490(14) Uani d 1 . .
    H H20 0.556297 0.166973 0.513117 0.059 Uiso calc 1 . .
    C C17 0.7283(3) 0.0157(5) 0.56289(13) 0.0488(14) Uani d 1 . .
    H H17A 0.720138 -0.036527 0.540761 0.073 Uiso calc 1 . .
    H H17B 0.721896 -0.040564 0.584307 0.073 Uiso calc 1 . .
    H H17C 0.797583 0.057357 0.562860 0.073 Uiso calc 1 . .
    C C19 0.3952(4) 0.7063(6) 0.62079(14) 0.0644(17) Uani d 1 . .
    H H19A 0.433569 0.659748 0.601683 0.097 Uiso calc 1 . .
    H H19B 0.440099 0.774643 0.630986 0.097 Uiso calc 1 . .
    H H19C 0.331711 0.745638 0.610407 0.097 Uiso calc 1 . .
    C C18 0.4062(4) 0.3632(6) 0.56791(15) 0.085(2) Uani d 1 . .
    H H18A 0.357693 0.343789 0.547915 0.127 Uiso calc 1 . .
    H H18B 0.431588 0.452834 0.565572 0.127 Uiso calc 1 . .
    H H18C 0.369588 0.353055 0.591206 0.127 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N3 . 2.156(3) ?
    Fe1 N3 3_656 2.156(3) ?
    Fe1 N4 3_656 2.142(3) ?
    Fe1 N4 . 2.142(3) ?
    Fe1 N1 . 2.258(3) ?
    Fe1 N1 3_656 2.258(3) ?
    Cl1 C20 . 1.749(5) ?
    Cl3 C20 . 1.745(5) ?
    Cl2 C20 . 1.764(5) ?
    N3 C8 . 1.348(4) ?
    N3 C4 . 1.320(5) ?
    O1 C14 . 1.361(5) ?
    O1 C17 . 1.425(5) ?
    N4 N5 . 1.365(4) ?
    N4 C9 . 1.349(4) ?
    N2 N1 . 1.385(4) ?
    N2 C4 . 1.414(4) ?
    N2 C3 . 1.346(5) ?
    N5 C10 . 1.347(4) ?
    O2 C15 . 1.374(4) ?
    O2 C18 . 1.437(5) ?
    N1 C1 . 1.320(5) ?
    O3 H3A . 0.8400 ?
    O3 C19 . 1.394(5) ?
    N6 C9 . 1.342(5) ?
    N6 C10 . 1.362(4) ?
    C9 C8 . 1.465(5) ?
    C8 C7 . 1.385(5) ?
    C14 C13 . 1.382(5) ?
    C14 C15 . 1.401(5) ?
    C4 C5 . 1.398(5) ?
    C16 H16 . 0.9500 ?
    C16 C11 . 1.420(5) ?
    C16 C15 . 1.383(5) ?
    C3 H3 . 0.9500 ?
    C3 C2 . 1.363(5) ?
    C12 H12 . 0.9500 ?
    C12 C13 . 1.380(5) ?
    C12 C11 . 1.389(5) ?
    C7 H7 . 0.9500 ?
    C7 C6 . 1.369(5) ?
    C10 C11 . 1.458(5) ?
    C5 H5 . 0.9500 ?
    C5 C6 . 1.386(5) ?
    C1 H1 . 0.9500 ?
    C1 C2 . 1.408(6) ?
    C13 H13 . 0.9500 ?
    C2 H2 . 0.9500 ?
    C6 H6 . 0.9500 ?
    C20 H20 . 1.0000 ?
    C17 H17A . 0.9800 ?
    C17 H17B . 0.9800 ?
    C17 H17C . 0.9800 ?
    C19 H19A . 0.9800 ?
    C19 H19B . 0.9800 ?
    C19 H19C . 0.9800 ?
    C18 H18A . 0.9800 ?
    C18 H18B . 0.9800 ?
    C18 H18C . 0.9800 ?
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
    N3 Fe1 N3 3_656 . 177.28(19) ?
    N3 Fe1 N1 . . 72.28(11) ?
    N3 Fe1 N1 3_656 . 105.79(11) ?
    N3 Fe1 N1 3_656 3_656 72.29(11) ?
    N3 Fe1 N1 . 3_656 105.79(11) ?
    N4 Fe1 N3 3_656 . 106.79(11) ?
    N4 Fe1 N3 . 3_656 106.79(11) ?
    N4 Fe1 N3 3_656 3_656 75.05(12) ?
    N4 Fe1 N3 . . 75.05(12) ?
    N4 Fe1 N4 . 3_656 98.53(18) ?
    N4 Fe1 N1 3_656 3_656 147.30(10) ?
    N4 Fe1 N1 3_656 . 92.40(12) ?
    N4 Fe1 N1 . . 147.30(10) ?
    N4 Fe1 N1 . 3_656 92.40(12) ?
    N1 Fe1 N1 . 3_656 94.81(17) ?
    C8 N3 Fe1 . . 118.5(3) ?
    C4 N3 Fe1 . . 121.7(2) ?
    C4 N3 C8 . . 119.7(3) ?
    C14 O1 C17 . . 117.3(3) ?
    N5 N4 Fe1 . . 138.9(2) ?
    C9 N4 Fe1 . . 115.3(3) ?
    C9 N4 N5 . . 105.5(3) ?
    N1 N2 C4 . . 118.0(3) ?
    C3 N2 N1 . . 111.2(3) ?
    C3 N2 C4 . . 130.7(3) ?
    C10 N5 N4 . . 105.8(3) ?
    C15 O2 C18 . . 116.3(3) ?
    N2 N1 Fe1 . . 113.6(2) ?
    C1 N1 Fe1 . . 142.2(2) ?
    C1 N1 N2 . . 104.0(3) ?
    C19 O3 H3A . . 109.5 ?
    C9 N6 C10 . . 101.4(3) ?
    N4 C9 C8 . . 118.3(3) ?
    N6 C9 N4 . . 114.1(3) ?
    N6 C9 C8 . . 127.5(3) ?
    N3 C8 C9 . . 112.1(3) ?
    N3 C8 C7 . . 120.8(4) ?
    C7 C8 C9 . . 127.0(4) ?
    O1 C14 C13 . . 125.6(4) ?
    O1 C14 C15 . . 115.7(3) ?
    C13 C14 C15 . . 118.7(4) ?
    N3 C4 N2 . . 114.2(3) ?
    N3 C4 C5 . . 123.6(4) ?
    C5 C4 N2 . . 122.2(4) ?
    C11 C16 H16 . . 119.8 ?
    C15 C16 H16 . . 119.8 ?
    C15 C16 C11 . . 120.5(4) ?
    N2 C3 H3 . . 126.0 ?
    N2 C3 C2 . . 107.9(4) ?
    C2 C3 H3 . . 126.0 ?
    C13 C12 H12 . . 119.3 ?
    C13 C12 C11 . . 121.3(4) ?
    C11 C12 H12 . . 119.3 ?
    C8 C7 H7 . . 120.7 ?
    C6 C7 C8 . . 118.5(4) ?
    C6 C7 H7 . . 120.7 ?
    N5 C10 N6 . . 113.2(4) ?
    N5 C10 C11 . . 123.6(3) ?
    N6 C10 C11 . . 123.1(3) ?
    C4 C5 H5 . . 122.3 ?
    C6 C5 C4 . . 115.4(4) ?
    C6 C5 H5 . . 122.3 ?
    N1 C1 H1 . . 123.9 ?
    N1 C1 C2 . . 112.3(3) ?
    C2 C1 H1 . . 123.9 ?
    C14 C13 H13 . . 119.4 ?
    C12 C13 C14 . . 121.2(4) ?
    C12 C13 H13 . . 119.4 ?
    C16 C11 C10 . . 120.5(4) ?
    C12 C11 C16 . . 117.8(4) ?
    C12 C11 C10 . . 121.7(3) ?
    C3 C2 C1 . . 104.6(4) ?
    C3 C2 H2 . . 127.7 ?
    C1 C2 H2 . . 127.7 ?
    O2 C15 C14 . . 115.3(4) ?
    O2 C15 C16 . . 124.0(4) ?
    C16 C15 C14 . . 120.6(4) ?
    C7 C6 C5 . . 121.9(3) ?
    C7 C6 H6 . . 119.1 ?
    C5 C6 H6 . . 119.1 ?
    Cl1 C20 Cl2 . . 109.8(2) ?
    Cl1 C20 H20 . . 109.0 ?
    Cl3 C20 Cl1 . . 110.5(3) ?
    Cl3 C20 Cl2 . . 109.6(3) ?
    Cl3 C20 H20 . . 109.0 ?
    Cl2 C20 H20 . . 109.0 ?
    O1 C17 H17A . . 109.5 ?
    O1 C17 H17B . . 109.5 ?
    O1 C17 H17C . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    O3 C19 H19A . . 109.5 ?
    O3 C19 H19B . . 109.5 ?
    O3 C19 H19C . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    O2 C18 H18A . . 109.5 ?
    O2 C18 H18B . . 109.5 ?
    O2 C18 H18C . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
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
    Fe1 N3 C8 C9 . . . . -0.6(4) ?
    Fe1 N3 C8 C7 . . . . 175.9(3) ?
    Fe1 N3 C4 N2 . . . . 5.5(5) ?
    Fe1 N3 C4 C5 . . . . -174.9(3) ?
    Fe1 N4 N5 C10 . . . . -172.7(3) ?
    Fe1 N4 C9 N6 . . . . 173.7(3) ?
    Fe1 N4 C9 C8 . . . . -9.8(4) ?
    Fe1 N1 C1 C2 . . . . 175.1(3) ?
    N3 C8 C7 C6 . . . . -0.2(6) ?
    N3 C4 C5 C6 . . . . -1.6(6) ?
    O1 C14 C13 C12 . . . . -179.6(4) ?
    O1 C14 C15 O2 . . . . -0.2(5) ?
    O1 C14 C15 C16 . . . . 179.2(4) ?
    N4 N5 C10 N6 . . . . 1.2(4) ?
    N4 N5 C10 C11 . . . . -177.4(3) ?
    N4 C9 C8 N3 . . . . 6.9(5) ?
    N4 C9 C8 C7 . . . . -169.4(4) ?
    N2 N1 C1 C2 . . . . 0.4(5) ?
    N2 C4 C5 C6 . . . . 178.0(4) ?
    N2 C3 C2 C1 . . . . -0.2(5) ?
    N5 N4 C9 N6 . . . . -0.8(4) ?
    N5 N4 C9 C8 . . . . 175.8(3) ?
    N5 C10 C11 C16 . . . . 17.2(6) ?
    N5 C10 C11 C12 . . . . -164.6(4) ?
    N1 N2 C4 N3 . . . . -2.5(5) ?
    N1 N2 C4 C5 . . . . 177.9(4) ?
    N1 N2 C3 C2 . . . . 0.4(5) ?
    N1 C1 C2 C3 . . . . -0.2(5) ?
    N6 C9 C8 N3 . . . . -177.1(4) ?
    N6 C9 C8 C7 . . . . 6.6(7) ?
    N6 C10 C11 C16 . . . . -161.3(4) ?
    N6 C10 C11 C12 . . . . 16.9(6) ?
    C9 N4 N5 C10 . . . . -0.3(4) ?
    C9 N6 C10 N5 . . . . -1.6(4) ?
    C9 N6 C10 C11 . . . . 177.0(4) ?
    C9 C8 C7 C6 . . . . 175.8(4) ?
    C8 N3 C4 N2 . . . . -177.7(3) ?
    C8 N3 C4 C5 . . . . 1.9(6) ?
    C8 C7 C6 C5 . . . . 0.5(7) ?
    C4 N3 C8 C9 . . . . -177.6(3) ?
    C4 N3 C8 C7 . . . . -1.0(6) ?
    C4 N2 N1 Fe1 . . . . -1.3(4) ?
    C4 N2 N1 C1 . . . . 175.1(3) ?
    C4 N2 C3 C2 . . . . -174.5(4) ?
    C4 C5 C6 C7 . . . . 0.3(7) ?
    C3 N2 N1 Fe1 . . . . -176.9(3) ?
    C3 N2 N1 C1 . . . . -0.5(4) ?
    C3 N2 C4 N3 . . . . 172.2(4) ?
    C3 N2 C4 C5 . . . . -7.4(7) ?
    C10 N6 C9 N4 . . . . 1.4(4) ?
    C10 N6 C9 C8 . . . . -174.7(4) ?
    C13 C14 C15 O2 . . . . -179.3(4) ?
    C13 C14 C15 C16 . . . . 0.1(6) ?
    C13 C12 C11 C16 . . . . 0.0(6) ?
    C13 C12 C11 C10 . . . . -178.2(4) ?
    C11 C16 C15 O2 . . . . 179.9(4) ?
    C11 C16 C15 C14 . . . . 0.5(6) ?
    C11 C12 C13 C14 . . . . 0.6(6) ?
    C15 C14 C13 C12 . . . . -0.6(6) ?
    C15 C16 C11 C12 . . . . -0.6(6) ?
    C15 C16 C11 C10 . . . . 177.7(4) ?
    C17 O1 C14 C13 . . . . 3.5(6) ?
    C17 O1 C14 C15 . . . . -175.5(4) ?
    C18 O2 C15 C14 . . . . 179.0(4) ?
    C18 O2 C15 C16 . . . . -0.4(6) ?
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
    C2 H2 C14 3_666 0.95 2.85 3.676(5) 146
    C2 H2 C15 3_666 0.95 2.64 3.585(5) 171
    C7 H7 C1 6_657 0.95 2.81 3.705(5) 158
    C1 H1 N6 6_567 0.95 2.34 3.267(5) 166
    C12 H12 C9 8_755 0.95 2.85 3.541(5) 130
    C20 H20 O1 . 1.00 2.28 3.115(6) 141
    C20 H20 O2 . 1.00 2.39 3.179(6) 135
    O3 H3A N5 . 0.84 1.94 2.775(4) 177
    C3 H3 O3 6_667 0.95 2.33 3.238(5) 161
    C5 H5 O3 6_667 0.95 2.47 3.401(6) 167
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
