#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/31/7023164.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_7023164
loop_
_publ_author_name
'Belaya, Irina G.'
'Svidlov, Semen V.'
'Dolganov, Alexander V.'
'Zelinskii, Genrikh E.'
'Potapova, Tamara V.'
'Vologzhanina, Anna V.'
'Varzatskii, Oleg A.'
'Bubnov, Yurii N.'
'Voloshin, Yan Z.'
_publ_section_title
;
 Apically linked iron(II) α-dioximate and α-oximehydrazonate
 bis-clathrochelates: synthesis, structure and electrocatalytic
 properties.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13667
_journal_page_last               13678
_journal_paper_doi               10.1039/c3dt50881a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C50 H70 B4 Fe2 N12 O12, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H74 B4 Cl4 Fe2 N12 O12'
_chemical_formula_weight         1355.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                110.849(7)
_cell_angle_beta                 104.086(7)
_cell_angle_gamma                104.756(5)
_cell_formula_units_Z            1
_cell_length_a                   9.866(2)
_cell_length_b                   13.363(3)
_cell_length_c                   13.750(5)
_cell_measurement_reflns_used    789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.49
_cell_volume                     1522.2(7)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_unetI/netI     0.1637
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19293
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.706
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       plate
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0100P)²]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3388
_reflns_number_total             5979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt50881a.txt
_cod_data_source_block           Fe2Nx6B2Bu2BC6H4B
_cod_original_cell_volume        1522.2(8)
_cod_database_code               7023164
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.71042(8) 0.61167(6) 0.31414(6) 0.01099(18) Uani 1 1 d . .
O1 O 0.7516(3) 0.4454(2) 0.1318(3) 0.0156(8) Uani 1 1 d . .
O2 O 0.6444(3) 0.8101(3) 0.3098(3) 0.0160(8) Uani 1 1 d . .
O3 O 0.7153(3) 0.3846(2) 0.2760(3) 0.0137(8) Uani 1 1 d . .
O4 O 0.4739(3) 0.6886(3) 0.3628(3) 0.0149(8) Uani 1 1 d . .
O5 O 0.9565(3) 0.5277(2) 0.3132(3) 0.0145(8) Uani 1 1 d . .
O6 O 0.7312(3) 0.8169(2) 0.4954(2) 0.0134(8) Uani 1 1 d . .
N1 N 0.7123(4) 0.5396(3) 0.1683(3) 0.0137(9) Uani 1 1 d . .
N2 N 0.6802(4) 0.7173(3) 0.2570(3) 0.0148(10) Uani 1 1 d . .
N3 N 0.6455(4) 0.4621(3) 0.3070(3) 0.0124(9) Uani 1 1 d . .
N4 N 0.5234(4) 0.5990(3) 0.3334(3) 0.0133(9) Uani 1 1 d . .
N5 N 0.9101(4) 0.6147(3) 0.3656(3) 0.0130(9) Uani 1 1 d . .
N6 N 0.7991(4) 0.7424(3) 0.4560(3) 0.0124(9) Uani 1 1 d . .
C1 C 0.7038(5) 0.5939(4) 0.1056(4) 0.0112(11) Uani 1 1 d . .
C2 C 0.6743(5) 0.6964(4) 0.1555(4) 0.0109(11) Uani 1 1 d . .
C3 C 0.6480(5) 0.7696(4) 0.0989(4) 0.0164(12) Uani 1 1 d . .
H3A H 0.7317 0.8462 0.1400 0.020 Uiso 1 1 calc R U
H3B H 0.5532 0.7814 0.1001 0.020 Uiso 1 1 calc R U
C4 C 0.6373(5) 0.7136(4) -0.0227(4) 0.0194(12) Uani 1 1 d . .
H4A H 0.5357 0.6527 -0.0698 0.023 Uiso 1 1 calc R U
H4B H 0.6513 0.7727 -0.0509 0.023 Uiso 1 1 calc R U
C5 C 0.7559(5) 0.6607(4) -0.0327(4) 0.0185(12) Uani 1 1 d . .
H5A H 0.7530 0.6326 -0.1105 0.022 Uiso 1 1 calc R U
H5B H 0.8573 0.7206 0.0175 0.022 Uiso 1 1 calc R U
C6 C 0.7285(5) 0.5610(4) -0.0017(4) 0.0158(12) Uani 1 1 d . .
H6A H 0.6390 0.4940 -0.0619 0.019 Uiso 1 1 calc R U
H6B H 0.8165 0.5377 0.0049 0.019 Uiso 1 1 calc R U
C7 C 0.5151(5) 0.4213(4) 0.3152(4) 0.0105(11) Uani 1 1 d . .
C8 C 0.4467(5) 0.5062(4) 0.3367(4) 0.0099(11) Uani 1 1 d . .
C9 C 0.3070(5) 0.4868(4) 0.3622(4) 0.0122(11) Uani 1 1 d . .
H9A H 0.2227 0.4768 0.2987 0.015 Uiso 1 1 calc R U
H9B H 0.3217 0.5555 0.4294 0.015 Uiso 1 1 calc R U
C10 C 0.2665(5) 0.3805(4) 0.3831(4) 0.0152(12) Uani 1 1 d . .
H10A H 0.1618 0.3589 0.3812 0.018 Uiso 1 1 calc R U
H10B H 0.3344 0.3989 0.4585 0.018 Uiso 1 1 calc R U
C11 C 0.2800(5) 0.2784(4) 0.2953(4) 0.0139(11) Uani 1 1 d . .
H11A H 0.2422 0.2084 0.3059 0.017 Uiso 1 1 calc R U
H11B H 0.2175 0.2631 0.2195 0.017 Uiso 1 1 calc R U
C12 C 0.4431(5) 0.3043(4) 0.3055(4) 0.0118(11) Uani 1 1 d . .
H12A H 0.4998 0.2989 0.3724 0.014 Uiso 1 1 calc R U
H12B H 0.4474 0.2457 0.2389 0.014 Uiso 1 1 calc R U
C13 C 1.0074(5) 0.6967(4) 0.4622(4) 0.0144(11) Uani 1 1 d . .
C14 C 0.9435(5) 0.7779(4) 0.5129(4) 0.0119(11) Uani 1 1 d . .
C15 C 1.0374(5) 0.8901(4) 0.6152(4) 0.0156(12) Uani 1 1 d . .
H15A H 1.0144 0.8865 0.6803 0.019 Uiso 1 1 calc R U
H15B H 1.0127 0.9535 0.6040 0.019 Uiso 1 1 calc R U
C16 C 1.2017(5) 0.9141(4) 0.6379(4) 0.0287(14) Uani 1 1 d . .
H16A H 1.2290 0.9378 0.5825 0.034 Uiso 1 1 calc R U
H16B H 1.2613 0.9796 0.7132 0.034 Uiso 1 1 calc R U
C17 C 1.2438(6) 0.8135(4) 0.6327(4) 0.0266(14) Uani 1 1 d . .
H17A H 1.2191 0.7910 0.6894 0.032 Uiso 1 1 calc R U
H17B H 1.3541 0.8370 0.6521 0.032 Uiso 1 1 calc R U
C18 C 1.1646(5) 0.7096(4) 0.5189(4) 0.0164(12) Uani 1 1 d . .
H18A H 1.2229 0.7172 0.4709 0.020 Uiso 1 1 calc R U
H18B H 1.1621 0.6389 0.5279 0.020 Uiso 1 1 calc R U
C19 C 0.8831(5) 0.3209(4) 0.1752(4) 0.0131(9) Uani 1 1 d . .
H19A H 0.9593 0.3481 0.1456 0.016 Uiso 1 1 calc R U
H19B H 0.9339 0.3058 0.2370 0.016 Uiso 1 1 calc R U
C20 C 0.7611(5) 0.2078(4) 0.0828(4) 0.0181(12) Uani 1 1 d . .
H20A H 0.6882 0.1777 0.1136 0.022 Uiso 1 1 calc R U
H20B H 0.7060 0.2233 0.0228 0.022 Uiso 1 1 calc R U
C21 C 0.8201(6) 0.1153(4) 0.0319(5) 0.0371(11) Uani 1 1 d . .
H21A H 0.8998 0.1476 0.0072 0.045 Uiso 1 1 calc R U
H21B H 0.8668 0.0943 0.0902 0.045 Uiso 1 1 calc R U
C22 C 0.6993(6) 0.0068(4) -0.0670(4) 0.0371(11) Uani 1 1 d . .
H22A H 0.7452 -0.0479 -0.0977 0.056 Uiso 1 1 calc R U
H22B H 0.6514 0.0268 -0.1249 0.056 Uiso 1 1 calc R U
H22C H 0.6231 -0.0286 -0.0423 0.056 Uiso 1 1 calc R U
C23 C 0.5447(5) 0.9062(4) 0.4542(4) 0.0121(11) Uani 1 1 d . .
C24 C 0.5694(5) 0.9595(4) 0.5679(4) 0.0143(11) Uani 1 1 d . .
H24A H 0.6167 0.9319 0.6160 0.017 Uiso 1 1 calc R U
C25 C 0.4728(5) 0.9493(4) 0.3879(4) 0.0156(12) Uani 1 1 d . .
H25A H 0.4523 0.9147 0.3097 0.019 Uiso 1 1 calc R U
B1 B 0.8251(6) 0.4212(5) 0.2248(5) 0.0131(9) Uani 1 1 d . .
B2 B 0.5977(6) 0.8043(5) 0.4042(5) 0.0140(13) Uani 1 1 d . .
C1S C 0.1378(6) 0.7172(4) 0.2393(4) 0.0307(15) Uani 1 1 d . .
H1SA H 0.2345 0.7417 0.3004 0.037 Uiso 1 1 calc R U
H1SB H 0.0679 0.6445 0.2317 0.037 Uiso 1 1 calc R U
Cl1 Cl 0.16870(16) 0.69154(12) 0.11377(12) 0.0355(4) Uani 1 1 d . .
Cl2 Cl 0.06106(16) 0.82466(12) 0.27476(13) 0.0371(4) 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N6 Fe1 N2 85.09(16) .
N6 Fe1 N3 118.98(16) .
N2 Fe1 N3 150.14(16) .
N6 Fe1 N1 147.70(16) .
N2 Fe1 N1 78.33(16) .
N3 Fe1 N1 86.96(16) .
N6 Fe1 N4 86.19(16) .
N2 Fe1 N4 86.18(16) .
N3 Fe1 N4 78.71(16) .
N1 Fe1 N4 119.68(16) .
N6 Fe1 N5 78.28(16) .
N2 Fe1 N5 118.18(16) .
N3 Fe1 N5 85.88(15) .
N1 Fe1 N5 85.39(16) .
N4 Fe1 N5 149.32(16) .
N1 O1 B1 112.8(3) .
N2 O2 B2 112.4(3) .
N3 O3 B1 112.1(3) .
N4 O4 B2 112.3(3) .
N5 O5 B1 111.5(3) .
N6 O6 B2 112.5(3) .
C1 N1 O1 116.3(4) .
C1 N1 Fe1 118.6(3) .
O1 N1 Fe1 123.8(3) .
C2 N2 O2 115.3(4) .
C2 N2 Fe1 119.8(3) .
O2 N2 Fe1 124.4(3) .
C7 N3 O3 116.3(4) .
C7 N3 Fe1 119.0(3) .
O3 N3 Fe1 123.9(3) .
C8 N4 O4 116.0(4) .
C8 N4 Fe1 118.7(3) .
O4 N4 Fe1 124.3(3) .
C13 N5 O5 115.8(4) .
C13 N5 Fe1 119.4(3) .
O5 N5 Fe1 124.4(3) .
C14 N6 O6 115.4(4) .
C14 N6 Fe1 119.0(3) .
O6 N6 Fe1 124.4(3) .
N1 C1 C2 112.0(4) .
N1 C1 C6 126.2(4) .
C2 C1 C6 121.8(4) .
N2 C2 C1 110.8(4) .
N2 C2 C3 125.8(4) .
C1 C2 C3 123.3(4) .
C2 C3 C4 111.2(4) .
C2 C3 H3A 109.4 .
C4 C3 H3A 109.4 .
C2 C3 H3B 109.4 .
C4 C3 H3B 109.4 .
H3A C3 H3B 108.0 .
C5 C4 C3 111.5(4) .
C5 C4 H4A 109.3 .
C3 C4 H4A 109.3 .
C5 C4 H4B 109.3 .
C3 C4 H4B 109.3 .
H4A C4 H4B 108.0 .
C6 C5 C4 111.0(4) .
C6 C5 H5A 109.4 .
C4 C5 H5A 109.4 .
C6 C5 H5B 109.4 .
C4 C5 H5B 109.4 .
H5A C5 H5B 108.0 .
C1 C6 C5 111.2(4) .
C1 C6 H6A 109.4 .
C5 C6 H6A 109.4 .
C1 C6 H6B 109.4 .
C5 C6 H6B 109.4 .
H6A C6 H6B 108.0 .
N3 C7 C8 111.2(4) .
N3 C7 C12 126.3(4) .
C8 C7 C12 122.4(4) .
N4 C8 C7 112.1(4) .
N4 C8 C9 125.9(4) .
C7 C8 C9 122.0(4) .
C8 C9 C10 111.5(4) .
C8 C9 H9A 109.3 .
C10 C9 H9A 109.3 .
C8 C9 H9B 109.3 .
C10 C9 H9B 109.3 .
H9A C9 H9B 108.0 .
C9 C10 C11 111.4(4) .
C9 C10 H10A 109.3 .
C11 C10 H10A 109.3 .
C9 C10 H10B 109.3 .
C11 C10 H10B 109.3 .
H10A C10 H10B 108.0 .
C12 C11 C10 110.4(4) .
C12 C11 H11A 109.6 .
C10 C11 H11A 109.6 .
C12 C11 H11B 109.6 .
C10 C11 H11B 109.6 .
H11A C11 H11B 108.1 .
C7 C12 C11 111.6(4) .
C7 C12 H12A 109.3 .
C11 C12 H12A 109.3 .
C7 C12 H12B 109.3 .
C11 C12 H12B 109.3 .
H12A C12 H12B 108.0 .
N5 C13 C14 111.1(4) .
N5 C13 C18 127.1(4) .
C14 C13 C18 121.8(4) .
N6 C14 C13 111.6(4) .
N6 C14 C15 126.1(4) .
C13 C14 C15 122.2(4) .
C14 C15 C16 110.1(4) .
C14 C15 H15A 109.6 .
C16 C15 H15A 109.6 .
C14 C15 H15B 109.6 .
C16 C15 H15B 109.6 .
H15A C15 H15B 108.1 .
C17 C16 C15 113.7(4) .
C17 C16 H16A 108.8 .
C15 C16 H16A 108.8 .
C17 C16 H16B 108.8 .
C15 C16 H16B 108.8 .
H16A C16 H16B 107.7 .
C16 C17 C18 113.4(4) .
C16 C17 H17A 108.9 .
C18 C17 H17A 108.9 .
C16 C17 H17B 108.9 .
C18 C17 H17B 108.9 .
H17A C17 H17B 107.7 .
C13 C18 C17 112.6(4) .
C13 C18 H18A 109.1 .
C17 C18 H18A 109.1 .
C13 C18 H18B 109.1 .
C17 C18 H18B 109.1 .
H18A C18 H18B 107.8 .
C20 C19 B1 115.0(4) .
C20 C19 H19A 108.5 .
B1 C19 H19A 108.5 .
C20 C19 H19B 108.5 .
B1 C19 H19B 108.5 .
H19A C19 H19B 107.5 .
C21 C20 C19 114.1(4) .
C21 C20 H20A 108.7 .
C19 C20 H20A 108.7 .
C21 C20 H20B 108.7 .
C19 C20 H20B 108.7 .
H20A C20 H20B 107.6 .
C22 C21 C20 113.5(5) .
C22 C21 H21A 108.9 .
C20 C21 H21A 108.9 .
C22 C21 H21B 108.9 .
C20 C21 H21B 108.9 .
H21A C21 H21B 107.7 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C25 C23 C24 116.3(4) .
C25 C23 B2 121.9(4) .
C24 C23 B2 121.8(4) .
C25 C24 C23 121.8(5) 2_676
C25 C24 H24A 119.1 2_676
C23 C24 H24A 119.1 .
C24 C25 C23 121.9(5) 2_676
C24 C25 H25A 119.1 2_676
C23 C25 H25A 119.1 .
O1 B1 O5 109.7(4) .
O1 B1 O3 110.7(4) .
O5 B1 O3 109.1(4) .
O1 B1 C19 108.4(4) .
O5 B1 C19 109.4(4) .
O3 B1 C19 109.6(4) .
O2 B2 O6 109.0(4) .
O2 B2 O4 109.6(4) .
O6 B2 O4 108.8(4) .
O2 B2 C23 110.1(4) .
O6 B2 C23 108.2(4) .
O4 B2 C23 111.1(4) .
Cl1 C1S Cl2 111.9(3) .
Cl1 C1S H1SA 109.2 .
Cl2 C1S H1SA 109.2 .
Cl1 C1S H1SB 109.2 .
Cl2 C1S H1SB 109.2 .
H1SA C1S H1SB 107.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N6 1.894(4) .
Fe1 N2 1.895(4) .
Fe1 N3 1.895(4) .
Fe1 N1 1.898(4) .
Fe1 N4 1.902(4) .
Fe1 N5 1.909(4) .
O1 N1 1.372(4) .
O1 B1 1.491(6) .
O2 N2 1.377(4) .
O2 B2 1.500(6) .
O3 N3 1.386(4) .
O3 B1 1.503(6) .
O4 N4 1.372(4) .
O4 B2 1.510(6) .
O5 N5 1.384(4) .
O5 B1 1.498(6) .
O6 N6 1.366(4) .
O6 B2 1.506(6) .
N1 C1 1.311(5) .
N2 C2 1.304(5) .
N3 C7 1.312(5) .
N4 C8 1.300(5) .
N5 C13 1.302(5) .
N6 C14 1.310(5) .
C1 C2 1.436(6) .
C1 C6 1.482(6) .
C2 C3 1.485(6) .
C3 C4 1.533(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.523(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.518(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.441(6) .
C7 C12 1.486(6) .
C8 C9 1.486(6) .
C9 C10 1.522(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.528(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.516(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.443(6) .
C13 C18 1.491(6) .
C14 C15 1.498(6) .
C15 C16 1.499(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.489(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.513(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.519(6) .
C19 B1 1.588(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.518(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.516(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.392(6) .
C23 C24 1.394(6) .
C23 B2 1.572(7) .
C24 C25 1.372(6) 2_676
C24 H24A 0.9500 .
C25 C24 1.372(6) 2_676
C25 H25A 0.9500 .
C1S Cl1 1.754(5) .
C1S Cl2 1.763(5) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
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_4
B1 O1 N1 C1 154.0(4) .
B1 O1 N1 Fe1 -12.8(5) .
N6 Fe1 N1 C1 -56.2(5) .
N2 Fe1 N1 C1 4.4(3) .
N3 Fe1 N1 C1 158.3(4) .
N4 Fe1 N1 C1 83.1(4) .
N5 Fe1 N1 C1 -115.6(4) .
N6 Fe1 N1 O1 110.3(4) .
N2 Fe1 N1 O1 171.0(3) .
N3 Fe1 N1 O1 -35.2(3) .
N4 Fe1 N1 O1 -110.3(3) .
N5 Fe1 N1 O1 50.9(3) .
B2 O2 N2 C2 158.9(4) .
B2 O2 N2 Fe1 -12.9(5) .
N6 Fe1 N2 C2 152.3(4) .
N3 Fe1 N2 C2 -61.9(5) .
N1 Fe1 N2 C2 0.2(3) .
N4 Fe1 N2 C2 -121.2(4) .
N5 Fe1 N2 C2 78.4(4) .
N6 Fe1 N2 O2 -36.2(3) .
N3 Fe1 N2 O2 109.6(4) .
N1 Fe1 N2 O2 171.6(3) .
N4 Fe1 N2 O2 50.3(3) .
N5 Fe1 N2 O2 -110.1(3) .
B1 O3 N3 C7 157.0(4) .
B1 O3 N3 Fe1 -12.7(5) .
N6 Fe1 N3 C7 80.4(4) .
N2 Fe1 N3 C7 -59.8(5) .
N1 Fe1 N3 C7 -119.8(4) .
N4 Fe1 N3 C7 1.3(3) .
N5 Fe1 N3 C7 154.6(4) .
N6 Fe1 N3 O3 -110.1(3) .
N2 Fe1 N3 O3 109.7(4) .
N1 Fe1 N3 O3 49.6(3) .
N4 Fe1 N3 O3 170.7(3) .
N5 Fe1 N3 O3 -36.0(3) .
B2 O4 N4 C8 155.7(4) .
B2 O4 N4 Fe1 -13.3(5) .
B1 O5 N5 C13 161.4(4) .
B1 O5 N5 Fe1 -11.1(5) .
B2 O6 N6 C14 151.7(4) .
B2 O6 N6 Fe1 -15.5(5) .
N2 Fe1 N6 C14 -114.0(4) .
N3 Fe1 N6 C14 84.7(4) .
N1 Fe1 N6 C14 -55.1(5) .
N4 Fe1 N6 C14 159.5(4) .
N5 Fe1 N6 C14 6.1(3) .
N2 Fe1 N6 O6 52.7(3) .
N3 Fe1 N6 O6 -108.6(3) .
N1 Fe1 N6 O6 111.6(4) .
N4 Fe1 N6 O6 -33.8(3) .
N5 Fe1 N6 O6 172.8(3) .
O1 N1 C1 C2 -175.2(3) .
Fe1 N1 C1 C2 -7.6(5) .
O1 N1 C1 C6 1.8(7) .
Fe1 N1 C1 C6 169.3(4) .
O2 N2 C2 C1 -176.3(3) .
Fe1 N2 C2 C1 -4.1(5) .
O2 N2 C2 C3 6.4(6) .
Fe1 N2 C2 C3 178.6(3) .
N1 C1 C2 N2 7.2(6) .
C6 C1 C2 N2 -169.9(4) .
N1 C1 C2 C3 -175.4(4) .
C6 C1 C2 C3 7.5(7) .
N2 C2 C3 C4 -176.0(4) .
C1 C2 C3 C4 7.0(6) .
C2 C3 C4 C5 -41.8(5) .
C3 C4 C5 C6 64.9(5) .
N1 C1 C6 C5 -162.9(4) .
C2 C1 C6 C5 13.8(6) .
C4 C5 C6 C1 -48.6(5) .
O3 N3 C7 C8 -174.2(3) .
Fe1 N3 C7 C8 -4.0(5) .
O3 N3 C7 C12 6.4(7) .
Fe1 N3 C7 C12 176.6(3) .
O4 N4 C8 C7 -174.4(4) .
Fe1 N4 C8 C7 -4.7(5) .
O4 N4 C8 C9 3.9(6) .
Fe1 N4 C8 C9 173.6(3) .
N3 C7 C8 N4 5.4(6) .
C12 C7 C8 N4 -175.1(4) .
N3 C7 C8 C9 -173.0(4) .
C12 C7 C8 C9 6.5(7) .
N4 C8 C9 C10 -167.8(4) .
C7 C8 C9 C10 10.3(6) .
C8 C9 C10 C11 -45.2(5) .
C9 C10 C11 C12 65.5(5) .
N3 C7 C12 C11 -168.2(4) .
C8 C7 C12 C11 12.5(6) .
C10 C11 C12 C7 -46.8(5) .
O5 N5 C13 C14 -175.7(4) .
Fe1 N5 C13 C14 -2.8(5) .
O5 N5 C13 C18 3.4(7) .
Fe1 N5 C13 C18 176.3(4) .
O6 N6 C14 C13 -177.0(4) .
Fe1 N6 C14 C13 -9.2(5) .
O6 N6 C14 C15 0.5(7) .
Fe1 N6 C14 C15 168.3(4) .
N5 C13 C14 N6 7.4(6) .
C18 C13 C14 N6 -171.8(4) .
N5 C13 C14 C15 -170.2(4) .
C18 C13 C14 C15 10.6(7) .
N6 C14 C15 C16 -164.7(5) .
C13 C14 C15 C16 12.5(6) .
C14 C15 C16 C17 -47.4(6) .
C15 C16 C17 C18 61.3(6) .
N5 C13 C18 C17 -178.0(4) .
C14 C13 C18 C17 1.0(7) .
C16 C17 C18 C13 -35.3(6) .
B1 C19 C20 C21 176.5(4) .
C19 C20 C21 C22 -174.8(4) .
C25 C23 C24 C25 -1.0(8) 2_676
B2 C23 C24 C25 178.0(4) 2_676
C24 C23 C25 C24 1.0(8) 2_676
B2 C23 C25 C24 -178.0(4) 2_676
N1 O1 B1 O5 -53.9(5) .
N1 O1 B1 O3 66.5(5) .
N1 O1 B1 C19 -173.3(3) .
N5 O5 B1 O1 66.3(5) .
N5 O5 B1 O3 -55.0(5) .
N5 O5 B1 C19 -174.9(4) .
N3 O3 B1 O1 -52.3(5) .
N3 O3 B1 O5 68.5(4) .
N3 O3 B1 C19 -171.8(4) .
C20 C19 B1 O1 -59.5(5) .
C20 C19 B1 O5 -179.1(4) .
C20 C19 B1 O3 61.4(6) .
N2 O2 B2 O6 66.5(4) .
N2 O2 B2 O4 -52.6(5) .
N2 O2 B2 C23 -175.0(4) .
N6 O6 B2 O2 -51.3(5) .
N6 O6 B2 O4 68.2(4) .
N6 O6 B2 C23 -171.0(3) .
N4 O4 B2 O2 66.8(5) .
N4 O4 B2 O6 -52.3(5) .
N4 O4 B2 C23 -171.3(4) .
C25 C23 B2 O2 33.0(6) .
C24 C23 B2 O2 -146.0(4) .
C25 C23 B2 O6 152.0(4) .
C24 C23 B2 O6 -27.0(6) .
C25 C23 B2 O4 -88.6(5) .
C24 C23 B2 O4 92.4(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160391
