#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:50:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349362.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_4349362
loop_
_publ_author_name
'Zatsikha, Yuriy V.'
'Holstrom, Cole D.'
'Chanawanno, Kullapa'
'Osinski, Allen J.'
'Ziegler, Christopher J.'
'Nemykin, Victor N.'
_publ_section_title
;
 Observation of the Strong Electronic Coupling in Near-Infrared-Absorbing
 Tetraferrocene aza-Dipyrromethene and aza-BODIPY with Direct
 Ferrocene-α- and Ferrocene-β-Pyrrole Bonds: Toward Molecular Machinery
 with Four-Bit Information Storage Capacity.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              991
_journal_page_last               1000
_journal_paper_doi               10.1021/acs.inorgchem.6b02806
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C48 H39 Fe4 N3'
_chemical_formula_weight         881.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 99.553(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5406(5)
_cell_length_b                   10.4500(5)
_cell_length_c                   14.9894(6)
_cell_measurement_reflns_used    3304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.58
_cell_measurement_theta_min      3.88
_cell_volume                     1782.64(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18781
_diffrn_reflns_theta_full        66.26
_diffrn_reflns_theta_max         66.26
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    13.111
_exptl_absorpt_correction_T_max  0.3721
_exptl_absorpt_correction_T_min  0.0761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0652
_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)+(0.1092P)²+1.3627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                2195
_reflns_number_total             3016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02806_si_002.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'Constr' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4349362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_group
Fe1 Fe 0.62878(8) 1.19051(9) 0.33794(5) 0.0519(3) Uani 1 1 d . .
Fe2 Fe 0.88573(8) 0.72823(10) 0.09756(6) 0.0552(3) Uani 1 1 d . .
N1 N 0.5612(7) 1.0812(12) 0.0778(7) 0.0480(15) Uani 0.50 1 d PDU 1
C25 C 0.5695(7) 1.0564(13) 0.0666(8) 0.0480(15) Uani 0.50 1 d PDU 2
C1 C 0.6140(10) 0.9881(15) 0.0281(9) 0.0483(15) Uani 0.50 1 d PDU 1
N3 N 0.6304(5) 0.9685(12) 0.0225(8) 0.0483(15) Uani 0.50 1 d PDU 2
H25 H 0.6013 0.9185 -0.0230 0.058 Uiso 0.50 1 calc PR 2
C22 C 0.5736(6) 1.1341(7) 0.4545(4) 0.0634(17) Uani 1 1 d . .
H22 H 0.5104 1.1755 0.4827 0.076 Uiso 1 1 calc R .
C21 C 0.5579(6) 1.0325(6) 0.3897(4) 0.0637(17) Uani 1 1 d . .
H21 H 0.4819 0.9901 0.3643 0.076 Uiso 1 1 calc R .
C20 C 0.6700(5) 1.0042(6) 0.3672(4) 0.0543(15) Uani 1 1 d . .
H20 H 0.6867 0.9378 0.3230 0.065 Uiso 1 1 calc R .
C24 C 0.7520(5) 1.0831(7) 0.4173(4) 0.0594(16) Uani 1 1 d . .
H24 H 0.8382 1.0836 0.4153 0.071 Uiso 1 1 calc R .
C23 C 0.6934(6) 1.1651(7) 0.4716(4) 0.0642(17) Uani 1 1 d . .
H23 H 0.7311 1.2321 0.5144 0.077 Uiso 1 1 calc R .
C15 C 0.6223(7) 1.2199(6) 0.2028(4) 0.069(2) Uani 1 1 d . .
C4 C 0.6488(4) 1.1219(6) 0.1392(3) 0.0523(14) Uani 1 1 d D .
N2 N 0.5479(7) 0.9254(8) -0.0372(5) 0.0411(19) Uani 0.50 1 d PDU .
C2 C 0.7407(4) 0.9753(5) 0.0628(3) 0.0496(14) Uani 1 1 d D .
C5 C 0.8286(6) 0.8964(7) 0.0351(4) 0.0639(18) Uani 1 1 d . .
C6 C 0.8097(8) 0.7918(8) -0.0269(4) 0.084(3) Uani 1 1 d . .
H6 H 0.7327 0.7634 -0.0621 0.101 Uiso 1 1 calc R .
C11 C 0.7746(7) 0.5977(10) 0.1379(7) 0.095(3) Uani 1 1 d . .
H11 H 0.6958 0.5729 0.1038 0.113 Uiso 1 1 calc R .
C10 C 0.7976(11) 0.7002(10) 0.2015(7) 0.114(4) Uani 1 1 d . .
H10 H 0.7391 0.7587 0.2228 0.137 Uiso 1 1 calc R .
C14 C 0.9215(11) 0.6960(9) 0.2320(5) 0.102(3) Uani 1 1 d . .
H14 H 0.9678 0.7527 0.2785 0.122 Uiso 1 1 calc R .
C13 C 0.9642(7) 0.5954(8) 0.1879(4) 0.074(2) Uani 1 1 d . .
H13 H 1.0488 0.5703 0.1952 0.089 Uiso 1 1 calc R .
C12 C 0.8785(7) 0.5392(8) 0.1323(5) 0.085(2) Uani 1 1 d . .
H12 H 0.8885 0.4654 0.0918 0.102 Uiso 1 1 calc R .
C7 C 0.9216(11) 0.7386(10) -0.0314(6) 0.116(4) Uani 1 1 d . .
H7 H 0.9369 0.6639 -0.0695 0.139 Uiso 1 1 calc R .
C8 C 1.0093(8) 0.8064(10) 0.0305(8) 0.105(4) Uani 1 1 d . .
H8 H 1.0955 0.7880 0.0423 0.126 Uiso 1 1 calc R .
C9 C 0.9523(6) 0.9026(7) 0.0708(6) 0.079(2) Uani 1 1 d . .
H9 H 0.9906 0.9650 0.1170 0.094 Uiso 1 1 calc R .
C3 C 0.7578(5) 1.0693(5) 0.1345(3) 0.0575(16) Uani 1 1 d D .
H3 H 0.8302 1.0910 0.1715 0.069 Uiso 1 1 calc R .
C19 C 0.7068(9) 1.3024(7) 0.2544(4) 0.081(2) Uani 1 1 d . .
H19 H 0.7927 1.3057 0.2516 0.097 Uiso 1 1 calc R .
C18 C 0.6474(11) 1.3780(8) 0.3095(5) 0.099(3) Uani 1 1 d . .
H18 H 0.6838 1.4449 0.3531 0.118 Uiso 1 1 calc R .
C17 C 0.5262(11) 1.3418(9) 0.2936(5) 0.110(4) Uani 1 1 d . .
H17 H 0.4630 1.3791 0.3239 0.131 Uiso 1 1 calc R .
C16 C 0.5114(8) 1.2437(8) 0.2275(4) 0.083(2) Uani 1 1 d . .
H16 H 0.4362 1.1990 0.2031 0.100 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
C17 Fe1 C18 41.4(4) . .
C17 Fe1 C19 69.0(4) . .
C18 Fe1 C19 40.5(3) . .
C17 Fe1 C24 159.9(4) . .
C18 Fe1 C24 124.7(4) . .
C19 Fe1 C24 109.9(3) . .
C17 Fe1 C16 40.9(3) . .
C18 Fe1 C16 69.2(4) . .
C19 Fe1 C16 69.2(4) . .
C24 Fe1 C16 159.0(3) . .
C17 Fe1 C23 121.7(3) . .
C18 Fe1 C23 107.4(3) . .
C19 Fe1 C23 123.7(3) . .
C24 Fe1 C23 41.0(3) . .
C16 Fe1 C23 157.2(3) . .
C17 Fe1 C20 157.4(4) . .
C18 Fe1 C20 160.5(4) . .
C19 Fe1 C20 124.9(3) . .
C24 Fe1 C20 39.7(2) . .
C16 Fe1 C20 122.5(3) . .
C23 Fe1 C20 68.2(3) . .
C17 Fe1 C15 68.4(3) . .
C18 Fe1 C15 68.4(3) . .
C19 Fe1 C15 41.1(3) . .
C24 Fe1 C15 124.9(3) . .
C16 Fe1 C15 40.6(3) . .
C23 Fe1 C15 160.9(3) . .
C20 Fe1 C15 109.1(2) . .
C17 Fe1 C22 105.0(3) . .
C18 Fe1 C22 121.2(3) . .
C19 Fe1 C22 157.9(3) . .
C24 Fe1 C22 68.1(3) . .
C16 Fe1 C22 121.0(3) . .
C23 Fe1 C22 40.2(3) . .
C20 Fe1 C22 68.6(3) . .
C15 Fe1 C22 158.2(3) . .
C17 Fe1 C21 120.4(4) . .
C18 Fe1 C21 157.2(3) . .
C19 Fe1 C21 160.5(3) . .
C24 Fe1 C21 67.6(3) . .
C16 Fe1 C21 105.9(4) . .
C23 Fe1 C21 68.1(3) . .
C20 Fe1 C21 40.7(2) . .
C15 Fe1 C21 123.1(3) . .
C22 Fe1 C21 40.9(3) . .
C14 Fe2 C10 41.4(4) . .
C14 Fe2 C11 68.0(4) . .
C10 Fe2 C11 41.3(4) . .
C14 Fe2 C6 162.8(4) . .
C10 Fe2 C6 124.0(4) . .
C11 Fe2 C6 107.1(4) . .
C14 Fe2 C13 39.6(3) . .
C10 Fe2 C13 67.3(3) . .
C11 Fe2 C13 65.1(3) . .
C6 Fe2 C13 154.8(3) . .
C14 Fe2 C9 108.9(4) . .
C10 Fe2 C9 122.3(4) . .
C11 Fe2 C9 159.0(3) . .
C6 Fe2 C9 69.4(4) . .
C13 Fe2 C9 126.6(3) . .
C14 Fe2 C7 155.9(5) . .
C10 Fe2 C7 160.7(5) . .
C11 Fe2 C7 123.6(5) . .
C6 Fe2 C7 40.6(3) . .
C13 Fe2 C7 121.7(3) . .
C9 Fe2 C7 68.0(4) . .
C14 Fe2 C8 120.9(5) . .
C10 Fe2 C8 156.7(5) . .
C11 Fe2 C8 160.1(5) . .
C6 Fe2 C8 69.5(4) . .
C13 Fe2 C8 109.2(3) . .
C9 Fe2 C8 39.8(3) . .
C7 Fe2 C8 41.2(4) . .
C14 Fe2 C5 126.7(3) . .
C10 Fe2 C5 108.2(3) . .
C11 Fe2 C5 122.7(3) . .
C6 Fe2 C5 40.9(3) . .
C13 Fe2 C5 163.7(3) . .
C9 Fe2 C5 41.2(3) . .
C7 Fe2 C5 67.9(3) . .
C8 Fe2 C5 68.3(3) . .
C14 Fe2 C12 66.1(4) . .
C10 Fe2 C12 67.5(4) . .
C11 Fe2 C12 39.0(3) . .
C6 Fe2 C12 121.2(3) . .
C13 Fe2 C12 37.7(3) . .
C9 Fe2 C12 160.5(3) . .
C7 Fe2 C12 108.3(4) . .
C8 Fe2 C12 124.8(3) . .
C5 Fe2 C12 157.0(3) . .
N2 N1 C4 155.5(10) 3_675 .
N2 N1 C1 100.6(6) 3_675 .
C4 N1 C1 103.9(7) . .
N2 C25 N3 119.5(5) 3_675 .
N2 C25 C4 129.5(7) 3_675 .
N3 C25 C4 111.0(7) . .
N2 C1 N1 119.0(9) . .
N2 C1 C2 129.7(10) . .
N1 C1 C2 111.3(6) . .
C2 N3 C25 105.9(7) . .
C2 N3 H25 127.1 . .
C25 N3 H25 127.1 . .
C23 C22 C21 107.8(6) . .
C23 C22 Fe1 69.6(3) . .
C21 C22 Fe1 69.8(4) . .
C23 C22 H22 126.1 . .
C21 C22 H22 126.1 . .
Fe1 C22 H22 126.1 . .
C20 C21 C22 107.4(6) . .
C20 C21 Fe1 69.0(4) . .
C22 C21 Fe1 69.3(4) . .
C20 C21 H21 126.3 . .
C22 C21 H21 126.3 . .
Fe1 C21 H21 126.3 . .
C24 C20 C21 108.4(5) . .
C24 C20 Fe1 70.1(4) . .
C21 C20 Fe1 70.3(4) . .
C24 C20 H20 125.8 . .
C21 C20 H20 125.8 . .
Fe1 C20 H20 125.8 . .
C20 C24 C23 108.8(6) . .
C20 C24 Fe1 70.2(3) . .
C23 C24 Fe1 69.6(4) . .
C20 C24 H24 125.6 . .
C23 C24 H24 125.6 . .
Fe1 C24 H24 125.6 . .
C22 C23 C24 107.7(6) . .
C22 C23 Fe1 70.2(4) . .
C24 C23 Fe1 69.4(3) . .
C22 C23 H23 126.2 . .
C24 C23 H23 126.2 . .
Fe1 C23 H23 126.2 . .
C16 C15 C19 108.6(6) . .
C16 C15 C4 126.1(7) . .
C19 C15 C4 125.2(7) . .
C16 C15 Fe1 69.6(4) . .
C19 C15 Fe1 69.1(4) . .
C4 C15 Fe1 124.3(4) . .
N1 C4 C3 115.7(6) . .
N1 C4 C15 117.4(7) . .
C3 C4 C15 126.8(5) . .
N1 C4 C25 12.2(7) . .
C3 C4 C25 103.7(5) . .
C15 C4 C25 129.5(6) . .
N1 N2 C1 140.4(9) 3_675 .
N1 N2 C25 14.0(6) 3_675 3_675
C1 N2 C25 126.4(9) . 3_675
N3 C2 C5 121.1(6) . .
N3 C2 C3 112.3(6) . .
C5 C2 C3 126.5(5) . .
N3 C2 C1 10.5(7) . .
C5 C2 C1 131.6(6) . .
C3 C2 C1 101.9(6) . .
C2 C5 C6 126.5(7) . .
C2 C5 C9 125.2(7) . .
C6 C5 C9 108.1(6) . .
C2 C5 Fe2 123.7(4) . .
C6 C5 Fe2 69.1(4) . .
C9 C5 Fe2 69.2(4) . .
C7 C6 C5 106.8(9) . .
C7 C6 Fe2 70.0(4) . .
C5 C6 Fe2 70.0(4) . .
C7 C6 H6 126.6 . .
C5 C6 H6 126.6 . .
Fe2 C6 H6 126.6 . .
C12 C11 C10 108.1(8) . .
C12 C11 Fe2 71.2(5) . .
C10 C11 Fe2 68.9(5) . .
C12 C11 H11 126.0 . .
C10 C11 H11 126.0 . .
Fe2 C11 H11 126.0 . .
C14 C10 C11 104.8(7) . .
C14 C10 Fe2 69.2(4) . .
C11 C10 Fe2 69.8(5) . .
C14 C10 H10 127.6 . .
C11 C10 H10 127.6 . .
Fe2 C10 H10 127.6 . .
C13 C14 C10 106.8(9) . .
C13 C14 Fe2 71.2(4) . .
C10 C14 Fe2 69.4(5) . .
C13 C14 H14 126.6 . .
C10 C14 H14 126.6 . .
Fe2 C14 H14 126.6 . .
C12 C13 C14 110.6(8) . .
C12 C13 Fe2 71.4(4) . .
C14 C13 Fe2 69.2(5) . .
C12 C13 H13 124.7 . .
C14 C13 H13 124.7 . .
Fe2 C13 H13 124.7 . .
C13 C12 C11 109.7(9) . .
C13 C12 Fe2 71.0(5) . .
C11 C12 Fe2 69.9(5) . .
C13 C12 H12 125.2 . .
C11 C12 H12 125.2 . .
Fe2 C12 H12 125.2 . .
C6 C7 C8 108.9(8) . .
C6 C7 Fe2 69.3(4) . .
C8 C7 Fe2 69.4(5) . .
C6 C7 H7 125.5 . .
C8 C7 H7 125.5 . .
Fe2 C7 H7 125.5 . .
C9 C8 C7 107.6(8) . .
C9 C8 Fe2 69.9(4) . .
C7 C8 Fe2 69.4(5) . .
C9 C8 H8 126.2 . .
C7 C8 H8 126.2 . .
Fe2 C8 H8 126.2 . .
C8 C9 C5 108.5(9) . .
C8 C9 Fe2 70.2(5) . .
C5 C9 Fe2 69.6(4) . .
C8 C9 H9 125.8 . .
C5 C9 H9 125.8 . .
Fe2 C9 H9 125.8 . .
C4 C3 C2 107.1(5) . .
C4 C3 H3 126.4 . .
C2 C3 H3 126.4 . .
C18 C19 C15 107.7(8) . .
C18 C19 Fe1 69.6(4) . .
C15 C19 Fe1 69.8(4) . .
C18 C19 H19 126.2 . .
C15 C19 H19 126.2 . .
Fe1 C19 H19 126.2 . .
C19 C18 C17 108.2(8) . .
C19 C18 Fe1 70.0(4) . .
C17 C18 Fe1 69.1(5) . .
C19 C18 H18 125.9 . .
C17 C18 H18 125.9 . .
Fe1 C18 H18 125.9 . .
C16 C17 C18 108.1(8) . .
C16 C17 Fe1 70.1(4) . .
C18 C17 Fe1 69.5(5) . .
C16 C17 H17 126.0 . .
C18 C17 H17 126.0 . .
Fe1 C17 H17 126.0 . .
C15 C16 C17 107.5(9) . .
C15 C16 Fe1 69.8(4) . .
C17 C16 Fe1 69.0(5) . .
C15 C16 H16 126.2 . .
C17 C16 H16 126.2 . .
Fe1 C16 H16 126.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C17 2.020(8) .
Fe1 C18 2.025(8) .
Fe1 C19 2.030(7) .
Fe1 C24 2.034(6) .
Fe1 C16 2.034(7) .
Fe1 C23 2.036(6) .
Fe1 C20 2.034(6) .
Fe1 C15 2.038(6) .
Fe1 C22 2.044(6) .
Fe1 C21 2.051(7) .
Fe2 C14 2.017(8) .
Fe2 C10 2.019(7) .
Fe2 C11 2.031(8) .
Fe2 C6 2.037(7) .
Fe2 C13 2.043(7) .
Fe2 C9 2.042(7) .
Fe2 C7 2.046(7) .
Fe2 C8 2.046(8) .
Fe2 C5 2.048(6) .
Fe2 C12 2.048(8) .
N1 N2 1.306(9) 3_675
N1 C4 1.319(2) .
N1 C1 1.424(14) .
C25 N2 1.366(11) 3_675
C25 N3 1.389(2) .
C25 C4 1.470(2) .
C1 N2 1.311(2) .
C1 C2 1.475(13) .
N3 C2 1.317(2) .
N3 H25 0.8800 .
C22 C23 1.402(9) .
C22 C21 1.430(9) .
C22 H22 1.0000 .
C21 C20 1.421(9) .
C21 H21 1.0000 .
C20 C24 1.380(9) .
C20 H20 1.0000 .
C24 C23 1.426(9) .
C24 H24 1.0000 .
C23 H23 1.0000 .
C15 C16 1.413(10) .
C15 C19 1.428(10) .
C15 C4 1.466(8) .
C4 C3 1.385(8) .
N2 N1 1.306(9) 3_675
N2 C25 1.366(11) 3_675
C2 C5 1.421(8) .
C2 C3 1.446(2) .
C5 C6 1.429(10) .
C5 C9 1.440(10) .
C6 C7 1.418(12) .
C6 H6 1.0000 .
C11 C12 1.361(11) .
C11 C10 1.430(14) .
C11 H11 1.0000 .
C10 C14 1.428(14) .
C10 H10 1.0000 .
C14 C13 1.376(11) .
C14 H14 1.0000 .
C13 C12 1.320(10) .
C13 H13 1.0000 .
C12 H12 1.0000 .
C7 C8 1.441(14) .
C7 H7 1.0000 .
C8 C9 1.393(12) .
C8 H8 1.0000 .
C9 H9 1.0000 .
C3 H3 0.9500 .
C19 C18 1.402(10) .
C19 H19 1.0000 .
C18 C17 1.430(14) .
C18 H18 1.0000 .
C17 C16 1.416(11) .
C17 H17 1.0000 .
C16 H16 1.0000 .
