#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:15:11 +0300 (Fri, 05 May 2023) $
#$Revision: 283296 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712155.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_7712155
loop_
_publ_author_name
'Tzani, Sofia'
'Pissas, Michael'
'Psycharis, Vassilis'
'Pantazis, Dimitrios A.'
'Sanakis, Yiannis'
'Raptopoulou, Catherine P.'
_publ_section_title
;
 Synthesis and structural, magnetic and spectroscopic characterization of
 iron(III) complexes with in situ formed ligands from
 methyl-2-pyridyl ketone transformations.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1582
_journal_page_last               1594
_journal_paper_doi               10.1039/d2dt03944c
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C24 H32.4 Cl4 Fe3 N3 O8.2'
_chemical_formula_weight         803.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                112.9060(10)
_cell_angle_beta                 101.9300(10)
_cell_angle_gamma                105.5150(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0768(2)
_cell_length_b                   12.9640(2)
_cell_length_c                   13.9148(3)
_cell_measurement_reflns_used    17569
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.88
_cell_measurement_theta_min      6.52
_cell_volume                     1661.22(6)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.834
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21930
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.491
_diffrn_reflns_theta_min         6.525
_exptl_absorpt_coefficient_mu    13.743
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+10.0246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3356
_reflns_number_total             5011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03944c2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7712154--7712155.cif.'
_cod_original_cell_volume        1661.21(6)
_cod_original_formula_sum        'C24 H32.40 Cl4 Fe3 N3 O8.20'
_cod_database_code               7712155
_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           2014/6
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17488(11) 0.12083(9) 0.86417(8) 0.0181(3) Uani 1 1 d . . . . .
Fe2 Fe 0.25264(10) 0.22834(9) 0.70839(8) 0.0157(3) Uani 1 1 d . . . . .
Fe3 Fe 0.12172(12) 0.36731(10) 0.60715(9) 0.0245(3) Uani 1 1 d . . . . .
Cl1 Cl -0.0215(2) -0.01629(17) 0.82687(15) 0.0379(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3427(2) 0.08702(18) 0.94791(15) 0.0354(5) Uani 1 1 d . . . . .
Cl3 Cl -0.0977(2) 0.32145(18) 0.55319(17) 0.0437(6) Uani 1 1 d . . . . .
Cl4 Cl 0.2011(3) 0.4032(2) 0.48488(17) 0.0543(7) Uani 1 1 d . . . . .
N1 N 0.1792(6) 0.2574(5) 1.0133(4) 0.0243(15) Uani 1 1 d . . . . .
N2 N 0.1642(6) 0.5460(5) 0.7240(5) 0.0275(15) Uani 1 1 d . . . . .
N3 N 0.3150(6) 0.1145(5) 0.5782(4) 0.0208(14) Uani 1 1 d . . . . .
O1 O 0.1791(4) 0.2568(4) 0.8322(3) 0.0161(10) Uani 1 1 d . . . . .
O2 O 0.2620(4) 0.3950(4) 0.7359(3) 0.0178(11) Uani 1 1 d . . . . .
O3 O 0.0689(5) 0.3891(4) 0.8577(4) 0.0307(13) Uani 1 1 d . . . . .
O4 O 0.1201(4) 0.2023(4) 0.5722(3) 0.0198(11) Uani 1 1 d . . . . .
O5 O 0.1982(5) 0.0740(4) 0.7196(3) 0.0192(11) Uani 1 1 d . . . . .
O6 O 0.4419(5) 0.2857(4) 0.7934(4) 0.0222(11) Uani 1 1 d . . . . .
O7 O 0.6349(5) 0.2654(5) 0.8000(4) 0.0402(15) Uani 1 1 d . . . . .
O8 O 0.4965(7) 0.8887(7) 0.6137(6) 0.072(2) Uani 1 1 d . . . . .
C1 C 0.1797(8) 0.2451(7) 1.1045(6) 0.0302(19) Uani 1 1 d . . . . .
H1 H 0.1829 0.1728 1.1050 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1757(9) 0.3339(8) 1.1977(6) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.1776 0.3239 1.2620 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1689(10) 0.4375(8) 1.1953(7) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.1666 0.5005 1.2585 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1655(9) 0.4489(7) 1.1006(7) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.1583 0.5187 1.0968 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1728(7) 0.3569(6) 1.0110(6) 0.0235(17) Uani 1 1 d . . . . .
C6 C 0.1784(7) 0.3664(6) 0.9067(5) 0.0178(16) Uani 1 1 d . . . . .
C7 C 0.3039(7) 0.4721(6) 0.9338(5) 0.0196(16) Uani 1 1 d . . . . .
H7A H 0.3823 0.4541 0.9593 0.023 Uiso 1 1 calc R U . . .
H7B H 0.3088 0.5451 0.9973 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3175(7) 0.5044(6) 0.8399(5) 0.0187(16) Uani 1 1 d . . . . .
C9 C 0.2434(7) 0.5857(7) 0.8281(6) 0.0270(19) Uani 1 1 d . . . . .
C10 C 0.2664(8) 0.6959(7) 0.9148(6) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.3206 0.7204 0.9885 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2087(9) 0.7698(7) 0.8920(7) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.2237 0.8467 0.9500 0.067 Uiso 1 1 calc R U . . .
C12 C 0.1289(9) 0.7308(7) 0.7838(7) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.0897 0.7810 0.7664 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1075(9) 0.6193(8) 0.7032(7) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.0508 0.5918 0.6295 0.055 Uiso 1 1 calc R U . . .
C14 C -0.0595(8) 0.2944(8) 0.8219(8) 0.047(2) Uani 1 1 d . . . . .
H14A H -0.1292 0.3111 0.7817 0.066 Uiso 1 1 calc R U . . .
H14B H -0.0776 0.2915 0.8870 0.066 Uiso 1 1 calc R U . . .
H14C H -0.0591 0.2162 0.7726 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4647(6) 0.5681(7) 0.8592(6) 0.0265(18) Uani 1 1 d . . . . .
H15A H 0.5116 0.5139 0.8597 0.037 Uiso 1 1 calc R U . . .
H15B H 0.5057 0.6424 0.9310 0.037 Uiso 1 1 calc R U . . .
H15C H 0.4712 0.5889 0.7994 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1177(7) 0.1186(7) 0.4667(5) 0.0249(16) Uani 1 1 d . . . . .
H16A H 0.0845 0.1408 0.4089 0.030 Uiso 1 1 calc R U . . .
H16B H 0.0565 0.0355 0.4447 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2590(7) 0.1222(7) 0.4763(6) 0.0245(17) Uani 1 1 d . . . . .
H17A H 0.2561 0.0532 0.4101 0.029 Uiso 1 1 calc R U . . .
H17B H 0.3155 0.1987 0.4809 0.029 Uiso 1 1 calc R U . . .
C18 C 0.2552(7) -0.0126(6) 0.5599(6) 0.0215(16) Uani 1 1 d . . . . .
H18A H 0.3068 -0.0598 0.5277 0.026 Uiso 1 1 calc R U . . .
H18B H 0.1618 -0.0529 0.5073 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2587(8) -0.0077(6) 0.6708(5) 0.0233(17) Uani 1 1 d . . . . .
H19A H 0.2088 -0.0895 0.6600 0.028 Uiso 1 1 calc R U . . .
H19B H 0.3522 0.0214 0.7199 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4628(7) 0.1628(7) 0.6219(6) 0.0308(19) Uani 1 1 d . . . . .
H20A H 0.4982 0.2110 0.5863 0.037 Uiso 1 1 calc R U . . .
H20B H 0.4928 0.0942 0.6024 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5190(8) 0.2420(7) 0.7474(6) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.6154(11) 0.9863(10) 0.8040(8) 0.072(3) Uani 1 1 d . . . . .
H22A H 0.6496 1.0555 0.7906 0.101 Uiso 1 1 calc R U . . .
H22B H 0.6899 0.9670 0.8332 0.101 Uiso 1 1 calc R U . . .
H22C H 0.5703 1.0069 0.8582 0.101 Uiso 1 1 calc R U . . .
C23 C 0.5198(10) 0.8805(11) 0.6988(9) 0.058(3) Uani 1 1 d . . . . .
C24 C 0.4622(18) 0.7725(16) 0.7002(17) 0.199(11) Uani 1 1 d . . . . .
H24A H 0.4575 0.7047 0.6333 0.278 Uiso 1 1 calc R U . . .
H24B H 0.3718 0.7620 0.7019 0.278 Uiso 1 1 calc R U . . .
H24C H 0.5166 0.7743 0.7666 0.278 Uiso 1 1 calc R U . . .
O1W O 0.455(4) 0.573(4) 0.448(4) 0.103(14) Uiso 0.2 1 d . . P . .
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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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
_geom_angle_publ_flag
O5 Fe1 O1 74.35(18) . . ?
O5 Fe1 N1 149.2(2) . . ?
O1 Fe1 N1 75.8(2) . . ?
O5 Fe1 Cl1 104.15(14) . . ?
O1 Fe1 Cl1 118.80(15) . . ?
N1 Fe1 Cl1 96.66(17) . . ?
O5 Fe1 Cl2 98.23(15) . . ?
O1 Fe1 Cl2 129.58(15) . . ?
N1 Fe1 Cl2 94.87(18) . . ?
Cl1 Fe1 Cl2 111.43(9) . . ?
O6 Fe2 O4 145.80(19) . . ?
O6 Fe2 O1 99.67(19) . . ?
O4 Fe2 O1 110.92(19) . . ?
O6 Fe2 O5 95.42(19) . . ?
O4 Fe2 O5 107.79(19) . . ?
O1 Fe2 O5 72.57(18) . . ?
O6 Fe2 O2 93.71(19) . . ?
O4 Fe2 O2 74.76(18) . . ?
O1 Fe2 O2 84.91(18) . . ?
O5 Fe2 O2 156.81(19) . . ?
O6 Fe2 N3 80.4(2) . . ?
O4 Fe2 N3 79.60(19) . . ?
O1 Fe2 N3 151.9(2) . . ?
O5 Fe2 N3 79.4(2) . . ?
O2 Fe2 N3 123.2(2) . . ?
O2 Fe3 O4 75.92(18) . . ?
O2 Fe3 N2 76.9(2) . . ?
O4 Fe3 N2 150.2(2) . . ?
O2 Fe3 Cl4 112.62(15) . . ?
O4 Fe3 Cl4 102.09(15) . . ?
N2 Fe3 Cl4 99.50(18) . . ?
O2 Fe3 Cl3 137.40(15) . . ?
O4 Fe3 Cl3 99.06(15) . . ?
N2 Fe3 Cl3 92.67(19) . . ?
Cl4 Fe3 Cl3 109.81(10) . . ?
C5 N1 C1 119.6(6) . . ?
C5 N1 Fe1 116.2(4) . . ?
C1 N1 Fe1 124.1(5) . . ?
C9 N2 C13 118.1(7) . . ?
C9 N2 Fe3 117.3(5) . . ?
C13 N2 Fe3 124.3(5) . . ?
C20 N3 C17 113.6(5) . . ?
C20 N3 C18 111.6(6) . . ?
C17 N3 C18 110.5(5) . . ?
C20 N3 Fe2 106.9(4) . . ?
C17 N3 Fe2 107.0(4) . . ?
C18 N3 Fe2 106.8(4) . . ?
C6 O1 Fe1 124.3(4) . . ?
C6 O1 Fe2 127.4(4) . . ?
Fe1 O1 Fe2 104.4(2) . . ?
C8 O2 Fe3 123.1(4) . . ?
C8 O2 Fe2 128.1(4) . . ?
Fe3 O2 Fe2 104.9(2) . . ?
C6 O3 C14 113.6(6) . . ?
C16 O4 Fe2 117.4(4) . . ?
C16 O4 Fe3 123.5(4) . . ?
Fe2 O4 Fe3 104.12(19) . . ?
C19 O5 Fe1 127.2(4) . . ?
C19 O5 Fe2 115.3(4) . . ?
Fe1 O5 Fe2 104.8(2) . . ?
C21 O6 Fe2 120.5(5) . . ?
N1 C1 C2 122.1(7) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.4(8) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.9(8) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.6(7) . . ?
N1 C5 C6 116.4(6) . . ?
C4 C5 C6 122.0(7) . . ?
O1 C6 O3 110.6(5) . . ?
O1 C6 C5 106.9(5) . . ?
O3 C6 C5 112.6(6) . . ?
O1 C6 C7 110.5(6) . . ?
O3 C6 C7 105.9(5) . . ?
C5 C6 C7 110.5(5) . . ?
C6 C7 C8 117.3(5) . . ?
C6 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
C6 C7 H7B 108.0 . . ?
C8 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
O2 C8 C15 107.9(6) . . ?
O2 C8 C9 107.3(5) . . ?
C15 C8 C9 108.5(6) . . ?
O2 C8 C7 109.2(5) . . ?
C15 C8 C7 110.7(5) . . ?
C9 C8 C7 113.1(6) . . ?
N2 C9 C10 122.7(8) . . ?
N2 C9 C8 114.1(6) . . ?
C10 C9 C8 122.9(7) . . ?
C9 C10 C11 118.4(7) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 119.4(8) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 118.8(8) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N2 C13 C12 122.5(8) . . ?
N2 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 C17 109.3(5) . . ?
O4 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
O4 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N3 C17 C16 107.8(6) . . ?
N3 C17 H17A 110.2 . . ?
C16 C17 H17A 110.2 . . ?
N3 C17 H17B 110.2 . . ?
C16 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
N3 C18 C19 108.4(5) . . ?
N3 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
N3 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O5 C19 C18 107.4(6) . . ?
O5 C19 H19A 110.2 . . ?
C18 C19 H19A 110.2 . . ?
O5 C19 H19B 110.2 . . ?
C18 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
N3 C20 C21 111.7(6) . . ?
N3 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
O7 C21 O6 122.9(7) . . ?
O7 C21 C20 119.9(8) . . ?
O6 C21 C20 117.1(7) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 C24 122.0(13) . . ?
O8 C23 C22 119.9(11) . . ?
C24 C23 C22 118.1(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O5 1.958(4) . ?
Fe1 O1 1.970(4) . ?
Fe1 N1 2.121(6) . ?
Fe1 Cl1 2.215(2) . ?
Fe1 Cl2 2.223(2) . ?
Fe2 O6 1.950(5) . ?
Fe2 O4 1.987(4) . ?
Fe2 O1 2.004(4) . ?
Fe2 O5 2.007(5) . ?
Fe2 O2 2.011(4) . ?
Fe2 N3 2.217(6) . ?
Fe3 O2 1.950(4) . ?
Fe3 O4 1.995(5) . ?
Fe3 N2 2.098(6) . ?
Fe3 Cl4 2.214(2) . ?
Fe3 Cl3 2.224(2) . ?
N1 C5 1.324(9) . ?
N1 C1 1.338(8) . ?
N2 C9 1.336(9) . ?
N2 C13 1.356(10) . ?
N3 C20 1.479(9) . ?
N3 C17 1.479(8) . ?
N3 C18 1.497(9) . ?
O1 C6 1.398(8) . ?
O2 C8 1.433(7) . ?
O3 C6 1.424(8) . ?
O3 C14 1.441(9) . ?
O4 C16 1.435(8) . ?
O5 C19 1.428(8) . ?
O6 C21 1.289(9) . ?
O7 C21 1.226(9) . ?
O8 C23 1.211(11) . ?
C1 C2 1.377(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.515(9) . ?
C6 C7 1.521(9) . ?
C7 C8 1.542(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C15 1.530(9) . ?
C8 C9 1.535(10) . ?
C9 C10 1.377(10) . ?
C10 C11 1.381(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.360(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.511(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C23 1.471(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.385(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
