#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/64/2206431.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_2206431
loop_
_publ_author_name
'Bakir, Mohammed'
'Dasgupta, Tara P.'
'Dutta, Sujit K.'
'Ngah, Nurziana'
'Yamin, Bohari M.'
_publ_section_title
;Porous solvent-free
 μ₂-bis(salicylidene)propane-1,3-diaminato-bis{[bis(salicylidene)propane-1,3-diaminato]iron(III)}
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1464
_journal_page_last               m1466
_journal_paper_doi               10.1107/S1600536805020611
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe2 (C17 H16 N2 O2)3]'
_chemical_formula_moiety         'C51 H48 Fe2 N6 O6'
_chemical_formula_sum            'C51 H48 Fe2 N6 O6'
_chemical_formula_weight         952.65
_chemical_name_common            FeIII(Salpn)(μ₂-Salpn)FeIII(Salpn)
_chemical_name_systematic
;
μ₂-bis(salicylidene)propane-1,3-diaminato-bis{[bis(salicylidene)propane-
1,3-diaminato]iron(III)}
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.138(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.463(4)
_cell_length_b                   14.818(2)
_cell_length_c                   15.911(3)
_cell_measurement_reflns_used    1015
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.6
_cell_volume                     4936.6(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13618
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0395
_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)+(0.0513P)²+2.0537P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                3692
_reflns_number_total             4846
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6225.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        4936.8(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206431
_cod_database_fobs_code          2206431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Fe1 0.164197(14) 0.497375(18) 0.34168(2) 0.04438(11) Uani d . 1 Fe
O1 0.14458(7) 0.46517(10) 0.44025(11) 0.0527(4) Uani d . 1 O
O2 0.13776(7) 0.37620(9) 0.28553(11) 0.0509(4) Uani d . 1 O
O3 0.18581(7) 0.62383(10) 0.37551(12) 0.0593(4) Uani d . 1 O
N1 0.26243(8) 0.47106(12) 0.45628(13) 0.0493(4) Uani d . 1 N
N2 0.20547(9) 0.50179(12) 0.25090(14) 0.0537(5) Uani d . 1 N
N3 0.06825(8) 0.54758(11) 0.23811(13) 0.0468(4) Uani d . 1 N
C1 0.16652(11) 0.39263(14) 0.49687(15) 0.0502(5) Uani d . 1 C
C2 0.12763(14) 0.34628(17) 0.5228(2) 0.0688(7) Uani d . 1 C
H2 0.0857 0.3648 0.4980 0.083 Uiso calc R 1 H
C3 0.15150(17) 0.27248(19) 0.5857(2) 0.0801(9) Uani d . 1 C
H3 0.1249 0.2416 0.6015 0.096 Uiso calc R 1 H
C4 0.21340(16) 0.24431(18) 0.6249(2) 0.0756(8) Uani d . 1 C
H4 0.2287 0.1950 0.6671 0.091 Uiso calc R 1 H
C5 0.25212(13) 0.28891(16) 0.60156(16) 0.0627(7) Uani d . 1 C
H5 0.2943 0.2703 0.6290 0.075 Uiso calc R 1 H
C6 0.22991(11) 0.36276(14) 0.53671(15) 0.0495(5) Uani d . 1 C
C7 0.27505(11) 0.41054(15) 0.52113(16) 0.0533(5) Uani d . 1 C
H7 0.3179 0.3959 0.5625 0.064 Uiso calc R 1 H
C8 0.31588(11) 0.52123(18) 0.46245(19) 0.0648(7) Uani d . 1 C
H8A 0.3554 0.4962 0.5156 0.078 Uiso calc R 1 H
H8B 0.3133 0.5834 0.4791 0.078 Uiso calc R 1 H
C9 0.31876(12) 0.52028(18) 0.3698(2) 0.0681(7) Uani d . 1 C
H9A 0.3236 0.4584 0.3548 0.082 Uiso calc R 1 H
H9B 0.3564 0.5534 0.3818 0.082 Uiso calc R 1 H
C10 0.26048(12) 0.56088(17) 0.28091(19) 0.0667(7) Uani d . 1 C
H10A 0.2519 0.6202 0.2972 0.080 Uiso calc R 1 H
H10B 0.2683 0.5674 0.2274 0.080 Uiso calc R 1 H
C11 0.18766(11) 0.45376(17) 0.17380(17) 0.0579(6) Uani d . 1 C
H11 0.2047 0.4691 0.1353 0.069 Uiso calc R 1 H
C12 0.14431(11) 0.37909(16) 0.14087(16) 0.0565(6) Uani d . 1 C
C13 0.12863(13) 0.3377(2) 0.05150(19) 0.0727(7) Uani d . 1 C
H13 0.1431 0.3629 0.0131 0.087 Uiso calc R 1 H
C14 0.09286(15) 0.2619(2) 0.0207(2) 0.0885(9) Uani d . 1 C
H14 0.0836 0.2345 -0.0379 0.106 Uiso calc R 1 H
C15 0.07012(14) 0.2253(2) 0.0767(2) 0.0853(9) Uani d . 1 C
H15 0.0444 0.1742 0.0544 0.102 Uiso calc R 1 H
C16 0.08510(12) 0.26361(17) 0.1656(2) 0.0720(7) Uani d . 1 C
H16 0.0699 0.2373 0.2027 0.086 Uiso calc R 1 H
C17 0.12294(10) 0.34170(14) 0.20028(17) 0.0521(5) Uani d . 1 C
C18 0.15964(10) 0.70097(14) 0.33603(16) 0.0486(5) Uani d . 1 C
C19 0.19586(13) 0.78089(16) 0.36868(19) 0.0631(6) Uani d . 1 C
H19 0.2390 0.7778 0.4166 0.076 Uiso calc R 1 H
C20 0.16856(14) 0.86305(16) 0.3309(2) 0.0711(7) Uani d . 1 C
H20 0.1934 0.9149 0.3541 0.085 Uiso calc R 1 H
C21 0.10530(15) 0.87035(17) 0.2596(2) 0.0797(8) Uani d . 1 C
H21 0.0873 0.9266 0.2350 0.096 Uiso calc R 1 H
C22 0.06923(13) 0.79441(16) 0.2252(2) 0.0707(7) Uani d . 1 C
H22 0.0263 0.7993 0.1770 0.085 Uiso calc R 1 H
C23 0.09546(11) 0.70846(14) 0.26094(17) 0.0505(5) Uani d . 1 C
C24 0.05400(10) 0.63129(15) 0.21840(17) 0.0524(5) Uani d . 1 C
H24 0.0118 0.6438 0.1709 0.063 Uiso calc R 1 H
C25 0.01458(10) 0.48461(14) 0.18372(18) 0.0538(6) Uani d . 1 C
H25A 0.0245 0.4441 0.1455 0.065 Uiso calc R 1 H
H25B -0.0232 0.5187 0.1382 0.065 Uiso calc R 1 H
C26 0.0000 0.4292(2) 0.2500 0.0547(8) Uani d S 1 C
H26A 0.0354(10) 0.3921(14) 0.2914(16) 0.054(6) Uiso d . 1 H
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
_geom_angle_publ_flag
O1 Fe1 O3 . 99.21(7) y
O1 Fe1 O2 . 88.95(6) y
O3 Fe1 O2 . 170.59(6) y
O1 Fe1 N2 . 163.35(7) y
O3 Fe1 N2 . 90.10(7) y
O2 Fe1 N2 . 83.14(7) y
O1 Fe1 N1 . 84.55(7) y
O3 Fe1 N1 . 85.20(7) y
O2 Fe1 N1 . 100.32(7) y
N2 Fe1 N1 . 82.50(7) y
O1 Fe1 N3 . 94.35(6) y
O3 Fe1 N3 . 85.01(6) y
O2 Fe1 N3 . 89.74(6) y
N2 Fe1 N3 . 100.22(7) y
N1 Fe1 N3 . 169.84(7) y
C1 O1 Fe1 . 124.87(13) no
C17 O2 Fe1 . 132.62(14) no
C18 O3 Fe1 . 135.77(15) no
C7 N1 C8 . 117.89(19) no
C7 N1 Fe1 . 120.27(15) no
C8 N1 Fe1 . 121.84(15) no
C11 N2 C10 . 116.4(2) no
C11 N2 Fe1 . 125.45(16) no
C10 N2 Fe1 . 118.11(16) no
C24 N3 C25 . 114.97(18) no
C24 N3 Fe1 . 124.30(15) no
C25 N3 Fe1 . 120.72(13) no
O1 C1 C2 . 120.1(2) no
O1 C1 C6 . 121.70(19) no
C2 C1 C6 . 118.1(2) no
C3 C2 C1 . 120.2(3) no
C3 C2 H2 . 119.9 no
C1 C2 H2 . 119.9 no
C4 C3 C2 . 121.4(3) no
C4 C3 H3 . 119.3 no
C2 C3 H3 . 119.3 no
C5 C4 C3 . 119.4(2) no
C5 C4 H4 . 120.3 no
C3 C4 H4 . 120.3 no
C4 C5 C6 . 121.4(3) no
C4 C5 H5 . 119.3 no
C6 C5 H5 . 119.3 no
C5 C6 C1 . 119.5(2) no
C5 C6 C7 . 118.0(2) no
C1 C6 C7 . 122.18(19) no
N1 C7 C6 . 126.7(2) no
N1 C7 H7 . 116.6 no
C6 C7 H7 . 116.6 no
N1 C8 C9 . 114.9(2) no
N1 C8 H8A . 108.5 no
C9 C8 H8A . 108.5 no
N1 C8 H8B . 108.5 no
C9 C8 H8B . 108.5 no
H8A C8 H8B . 107.5 no
C8 C9 C10 . 114.2(2) no
C8 C9 H9A . 108.7 no
C10 C9 H9A . 108.7 no
C8 C9 H9B . 108.7 no
C10 C9 H9B . 108.7 no
H9A C9 H9B . 107.6 no
N2 C10 C9 . 109.20(19) no
N2 C10 H10A . 109.8 no
C9 C10 H10A . 109.8 no
N2 C10 H10B . 109.8 no
C9 C10 H10B . 109.8 no
H10A C10 H10B . 108.3 no
N2 C11 C12 . 126.8(2) no
N2 C11 H11 . 116.6 no
C12 C11 H11 . 116.6 no
C13 C12 C17 . 120.3(2) no
C13 C12 C11 . 118.1(2) no
C17 C12 C11 . 121.3(2) no
C14 C13 C12 . 121.1(3) no
C14 C13 H13 . 119.5 no
C12 C13 H13 . 119.5 no
C13 C14 C15 . 119.6(3) no
C13 C14 H14 . 120.2 no
C15 C14 H14 . 120.2 no
C14 C15 C16 . 121.0(3) no
C14 C15 H15 . 119.5 no
C16 C15 H15 . 119.5 no
C15 C16 C17 . 120.7(3) no
C15 C16 H16 . 119.6 no
C17 C16 H16 . 119.6 no
O2 C17 C16 . 120.0(2) no
O2 C17 C12 . 122.7(2) no
C16 C17 C12 . 117.3(2) no
O3 C18 C23 . 122.4(2) no
O3 C18 C19 . 120.1(2) no
C23 C18 C19 . 117.5(2) no
C20 C19 C18 . 121.0(2) no
C20 C19 H19 . 119.5 no
C18 C19 H19 . 119.5 no
C19 C20 C21 . 121.3(2) no
C19 C20 H20 . 119.4 no
C21 C20 H20 . 119.4 no
C22 C21 C20 . 119.2(2) no
C22 C21 H21 . 120.4 no
C20 C21 H21 . 120.4 no
C21 C22 C23 . 121.4(3) no
C21 C22 H22 . 119.3 no
C23 C22 H22 . 119.3 no
C18 C23 C22 . 119.5(2) no
C18 C23 C24 . 122.86(19) no
C22 C23 C24 . 117.7(2) no
N3 C24 C23 . 128.0(2) no
N3 C24 H24 . 116.0 no
C23 C24 H24 . 116.0 no
N3 C25 C26 . 113.15(18) no
N3 C25 H25A . 108.9 no
C26 C25 H25A . 108.9 no
N3 C25 H25B . 108.9 no
C26 C25 H25B . 108.9 no
H25A C25 H25B . 107.8 no
C25 C26 C25 2 114.4(3) no
C25 C26 H26A 2 106.8(13) no
C25 C26 H26A . 109.8(12) 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
Fe1 O1 . 1.9227(14) yes
Fe1 O3 . 1.9458(15) yes
Fe1 O2 . 1.9603(15) yes
Fe1 N2 . 2.1491(19) yes
Fe1 N1 . 2.1725(18) yes
Fe1 N3 . 2.1859(17) yes
O1 C1 . 1.325(2) no
O2 C17 . 1.313(3) no
O3 C18 . 1.302(3) no
N1 C7 . 1.279(3) no
N1 C8 . 1.463(3) no
N2 C11 . 1.284(3) no
N2 C10 . 1.463(3) no
N3 C24 . 1.283(3) no
N3 C25 . 1.473(3) no
C1 C2 . 1.398(3) no
C1 C6 . 1.409(3) no
C2 C3 . 1.390(4) no
C2 H2 . 0.9300 no
C3 C4 . 1.371(4) no
C3 H3 . 0.9300 no
C4 C5 . 1.355(4) no
C4 H4 . 0.9300 no
C5 C6 . 1.406(3) no
C5 H5 . 0.9300 no
C6 C7 . 1.437(3) no
C7 H7 . 0.9300 no
C8 C9 . 1.512(4) no
C8 H8A . 0.9700 no
C8 H8B . 0.9700 no
C9 C10 . 1.520(4) no
C9 H9A . 0.9700 no
C9 H9B . 0.9700 no
C10 H10A . 0.9700 no
C10 H10B . 0.9700 no
C11 C12 . 1.431(3) no
C11 H11 . 0.9300 no
C12 C13 . 1.408(3) no
C12 C17 . 1.409(3) no
C13 C14 . 1.350(4) no
C13 H13 . 0.9300 no
C14 C15 . 1.382(4) no
C14 H14 . 0.9300 no
C15 C16 . 1.387(4) no
C15 H15 . 0.9300 no
C16 C17 . 1.404(3) no
C16 H16 . 0.9300 no
C18 C23 . 1.402(3) no
C18 C19 . 1.408(3) no
C19 C20 . 1.369(3) no
C19 H19 . 0.9300 no
C20 C21 . 1.370(4) no
C20 H20 . 0.9300 no
C21 C22 . 1.358(4) no
C21 H21 . 0.9300 no
C22 C23 . 1.407(3) no
C22 H22 . 0.9300 no
C23 C24 . 1.444(3) no
C24 H24 . 0.9300 no
C25 C26 . 1.518(3) no
C25 H25A . 0.9700 no
C25 H25B . 0.9700 no
C26 C25 2 1.518(3) no
C26 H26A . 0.95(2) 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
C10 H10A O3 1_555 0.97 2.50 3.052(4) 116 yes
C26 H26A O2 1_555 0.95(2) 2.56(3) 3.213(2) 126(2) 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
O3 Fe1 O1 C1 . -132.32(17) no
O2 Fe1 O1 C1 . 52.38(17) no
N2 Fe1 O1 C1 . -9.1(3) no
N1 Fe1 O1 C1 . -48.09(17) no
N3 Fe1 O1 C1 . 142.04(17) no
O1 Fe1 O2 C17 . 163.79(18) no
O3 Fe1 O2 C17 . 13.4(5) no
N2 Fe1 O2 C17 . -30.89(18) no
N1 Fe1 O2 C17 . -111.94(18) no
N3 Fe1 O2 C17 . 69.44(18) no
O1 Fe1 O3 C18 . -109.4(2) no
O2 Fe1 O3 C18 . 40.5(5) no
N2 Fe1 O3 C18 . 84.4(2) no
N1 Fe1 O3 C18 . 166.9(2) no
N3 Fe1 O3 C18 . -15.8(2) no
O1 Fe1 N1 C7 . 32.32(17) no
O3 Fe1 N1 C7 . 132.07(17) no
O2 Fe1 N1 C7 . -55.61(17) no
N2 Fe1 N1 C7 . -137.19(17) no
N3 Fe1 N1 C7 . 116.5(4) no
O1 Fe1 N1 C8 . -147.48(18) no
O3 Fe1 N1 C8 . -47.73(17) no
O2 Fe1 N1 C8 . 124.58(17) no
N2 Fe1 N1 C8 . 43.00(17) no
N3 Fe1 N1 C8 . -63.3(4) no
O1 Fe1 N2 C11 . 85.5(3) no
O3 Fe1 N2 C11 . -150.15(18) no
O2 Fe1 N2 C11 . 23.29(18) no
N1 Fe1 N2 C11 . 124.71(19) no
N3 Fe1 N2 C11 . -65.20(19) no
O1 Fe1 N2 C10 . -91.4(3) no
O3 Fe1 N2 C10 . 32.97(16) no
O2 Fe1 N2 C10 . -153.58(16) no
N1 Fe1 N2 C10 . -52.17(16) no
N3 Fe1 N2 C10 . 117.92(16) no
O1 Fe1 N3 C24 . 107.36(18) no
O3 Fe1 N3 C24 . 8.47(18) no
O2 Fe1 N3 C24 . -163.71(18) no
N2 Fe1 N3 C24 . -80.73(18) no
N1 Fe1 N3 C24 . 24.0(5) no
O1 Fe1 N3 C25 . -73.78(16) no
O3 Fe1 N3 C25 . -172.67(16) no
O2 Fe1 N3 C25 . 15.15(16) no
N2 Fe1 N3 C25 . 98.13(16) no
N1 Fe1 N3 C25 . -157.1(3) no
Fe1 O1 C1 C2 . -143.62(18) no
Fe1 O1 C1 C6 . 39.8(3) no
O1 C1 C2 C3 . -177.2(2) no
C6 C1 C2 C3 . -0.5(3) no
C1 C2 C3 C4 . 1.1(4) no
C2 C3 C4 C5 . -0.4(4) no
C3 C4 C5 C6 . -1.0(4) no
C4 C5 C6 C1 . 1.6(3) no
C4 C5 C6 C7 . 175.6(2) no
O1 C1 C6 C5 . 175.83(19) no
C2 C1 C6 C5 . -0.8(3) no
O1 C1 C6 C7 . 2.1(3) no
C2 C1 C6 C7 . -174.6(2) no
C8 N1 C7 C6 . 170.7(2) no
Fe1 N1 C7 C6 . -9.1(3) no
C5 C6 C7 N1 . 170.3(2) no
C1 C6 C7 N1 . -15.8(3) no
C7 N1 C8 C9 . 125.9(2) no
Fe1 N1 C8 C9 . -54.3(3) no
N1 C8 C9 C10 . 60.3(3) no
C11 N2 C10 C9 . -104.7(2) no
Fe1 N2 C10 C9 . 72.4(2) no
C8 C9 C10 N2 . -69.0(3) no
C10 N2 C11 C12 . 166.8(2) no
Fe1 N2 C11 C12 . -10.2(3) no
N2 C11 C12 C13 . 177.1(2) no
N2 C11 C12 C17 . -9.4(4) no
C17 C12 C13 C14 . 0.2(4) no
C11 C12 C13 C14 . 173.8(2) no
C12 C13 C14 C15 . 1.3(4) no
C13 C14 C15 C16 . -2.0(4) no
C14 C15 C16 C17 . 1.1(4) no
Fe1 O2 C17 C16 . -157.85(17) no
Fe1 O2 C17 C12 . 23.1(3) no
C15 C16 C17 O2 . -178.7(2) no
C15 C16 C17 C12 . 0.4(3) no
C13 C12 C17 O2 . 178.0(2) no
C11 C12 C17 O2 . 4.7(3) no
C13 C12 C17 C16 . -1.1(3) no
C11 C12 C17 C16 . -174.4(2) no
Fe1 O3 C18 C23 . 15.6(3) no
Fe1 O3 C18 C19 . -164.64(17) no
O3 C18 C19 C20 . -177.3(2) no
C23 C18 C19 C20 . 2.4(3) no
C18 C19 C20 C21 . -0.5(4) no
C19 C20 C21 C22 . -0.6(4) no
C20 C21 C22 C23 . -0.2(4) no
O3 C18 C23 C22 . 176.5(2) no
C19 C18 C23 C22 . -3.2(3) no
O3 C18 C23 C24 . -2.8(3) no
C19 C18 C23 C24 . 177.5(2) no
C21 C22 C23 C18 . 2.2(4) no
C21 C22 C23 C24 . -178.5(2) no
C25 N3 C24 C23 . 178.4(2) no
Fe1 N3 C24 C23 . -2.7(3) no
C18 C23 C24 N3 . -2.6(4) no
C22 C23 C24 N3 . 178.1(2) no
C24 N3 C25 C26 . -118.3(2) no
Fe1 N3 C25 C26 . 62.7(2) no
N3 C25 C26 C25 2 57.02(14) no
loop_
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1 PubChem 139068122
