#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/89/1558991.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_1558991
loop_
_publ_author_name
'SUGIYAMA, Haruki'
'UEKUSA, Hidehiro'
_publ_section_title
;
 Crystal Structure and Chromic Properties of an Iron(II) Complex Salt of a
 N-Salicylideneaniline Derivative
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              31
_journal_page_last               32
_journal_paper_doi               10.2116/xraystruct.36.31
_journal_volume                  36
_journal_year                    2020
_chemical_formula_moiety         'C36 H24 Fe N6, 2(C13 H10 N O4 S)'
_chemical_formula_sum            'C62 H44 Fe N8 O8 S2'
_chemical_formula_weight         1149.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 125.390(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.951(3)
_cell_length_b                   10.8492(8)
_cell_length_c                   21.899(3)
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6040
_cell_measurement_theta_min      2.6680
_cell_volume                     5220.1(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -32.00  -5.00   1.00  150.00    --   30.00  54.00-180.00   27
  2  ω    -73.00 109.00   1.00  150.00    --   30.00  54.00  30.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11045
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.629
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.88324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0493
_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)+(0.0691P)²+2.7640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4831
_reflns_number_total             6441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            36_31_1.txt
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1558991.cif.'
_cod_original_cell_volume        5220.1(14)
_cod_database_code               1558991
_shelx_shelxl_version_number     2018/3
_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_max   0.958
_shelx_estimated_absorpt_t_min   0.918
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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 0.500000 0.71835(4) 0.750000 0.03278(13) Uani 1 2 d S T P . .
S1 S 0.38708(3) 0.73840(6) 0.43955(3) 0.04660(17) Uani 1 1 d . . . . .
O1 O 0.32871(16) 0.9401(2) 0.11384(15) 0.1008(9) Uani 1 1 d . . . . .
H1 H 0.328413 0.892752 0.142819 0.151 Uiso 1 1 calc R U . . .
O2 O 0.36725(10) 0.6682(2) 0.47748(11) 0.0702(6) Uani 1 1 d . . . . .
O3 O 0.45250(9) 0.7430(2) 0.47937(11) 0.0653(5) Uani 1 1 d . . . . .
O4 O 0.35885(11) 0.85756(18) 0.41529(11) 0.0721(6) Uani 1 1 d . . . . .
N1 N 0.33450(12) 0.7283(2) 0.17463(13) 0.0605(6) Uani 1 1 d . . . . .
N2 N 0.41037(8) 0.72474(16) 0.68543(9) 0.0353(4) Uani 1 1 d . . . . .
N3 N 0.49015(8) 0.84176(17) 0.80832(9) 0.0377(4) Uani 1 1 d . . . . .
N4 N 0.50136(8) 0.58053(17) 0.69158(9) 0.0357(4) Uani 1 1 d . . . . .
C1 C 0.32815(13) 0.8758(3) 0.06198(15) 0.0608(7) Uani 1 1 d . . . . .
C2 C 0.32477(13) 0.9398(3) 0.00476(16) 0.0626(7) Uani 1 1 d . . . . .
H2 H 0.322143 1.025379 0.002678 0.075 Uiso 1 1 calc R U . . .
C3 C 0.32535(15) 0.8759(3) -0.04806(17) 0.0718(8) Uani 1 1 d . . . . .
H3 H 0.323178 0.918645 -0.086347 0.086 Uiso 1 1 calc R U . . .
C4 C 0.3291(2) 0.7490(3) -0.0464(2) 0.0892(12) Uani 1 1 d . . . . .
H4 H 0.329185 0.706772 -0.083299 0.107 Uiso 1 1 calc R U . . .
C5 C 0.33259(17) 0.6864(3) 0.00965(18) 0.0780(10) Uani 1 1 d . . . . .
H5 H 0.335104 0.600829 0.010665 0.094 Uiso 1 1 calc R U . . .
C6 C 0.33254(13) 0.7460(3) 0.06484(14) 0.0530(6) Uani 1 1 d . . . . .
C7 C 0.33575(13) 0.6765(3) 0.12368(14) 0.0594(7) Uani 1 1 d . . . . .
H7 H 0.338833 0.591112 0.124001 0.071 Uiso 1 1 calc R U . . .
C8 C 0.33751(13) 0.6555(3) 0.23191(14) 0.0536(6) Uani 1 1 d . . . . .
C9 C 0.35529(11) 0.7169(2) 0.29663(13) 0.0459(5) Uani 1 1 d . . . . .
H9 H 0.363733 0.800803 0.300655 0.055 Uiso 1 1 calc R U . . .
C10 C 0.36084(10) 0.6558(2) 0.35592(13) 0.0420(5) Uani 1 1 d . . . . .
C11 C 0.34793(14) 0.5324(3) 0.35026(16) 0.0606(7) Uani 1 1 d . . . . .
H11 H 0.352566 0.490221 0.390230 0.073 Uiso 1 1 calc R U . . .
C12 C 0.32778(18) 0.4713(3) 0.2838(2) 0.0777(10) Uani 1 1 d . . . . .
H12 H 0.317793 0.388095 0.278973 0.093 Uiso 1 1 calc R U . . .
C13 C 0.32246(17) 0.5323(3) 0.22530(18) 0.0747(9) Uani 1 1 d . . . . .
H13 H 0.308677 0.490370 0.181102 0.090 Uiso 1 1 calc R U . . .
C14 C 0.37045(10) 0.6711(2) 0.61949(11) 0.0401(5) Uani 1 1 d . . . . .
H14 H 0.385150 0.626099 0.596953 0.048 Uiso 1 1 calc R U . . .
C15 C 0.30749(11) 0.6796(2) 0.58287(13) 0.0477(6) Uani 1 1 d . . . . .
H15 H 0.281374 0.641186 0.536785 0.057 Uiso 1 1 calc R U . . .
C16 C 0.28423(11) 0.7438(2) 0.61426(14) 0.0502(6) Uani 1 1 d . . . . .
H16 H 0.242414 0.748035 0.590677 0.060 Uiso 1 1 calc R U . . .
C17 C 0.32480(10) 0.8040(2) 0.68334(13) 0.0441(5) Uani 1 1 d . . . . .
C18 C 0.38720(10) 0.79315(19) 0.71578(12) 0.0368(4) Uani 1 1 d . . . . .
C19 C 0.43055(10) 0.8559(2) 0.78296(12) 0.0379(5) Uani 1 1 d . . . . .
C20 C 0.41208(11) 0.9285(2) 0.81918(13) 0.0449(5) Uani 1 1 d . . . . .
C21 C 0.34789(12) 0.9350(2) 0.78624(16) 0.0541(6) Uani 1 1 d . . . . .
H21 H 0.334589 0.980892 0.810047 0.065 Uiso 1 1 calc R U . . .
C22 C 0.30680(12) 0.8767(3) 0.72215(16) 0.0562(7) Uani 1 1 d . . . . .
H22 H 0.265699 0.883478 0.702408 0.067 Uiso 1 1 calc R U . . .
C23 C 0.45787(13) 0.9896(2) 0.88494(14) 0.0510(6) Uani 1 1 d . . . . .
H23 H 0.447913 1.038128 0.911381 0.061 Uiso 1 1 calc R U . . .
C24 C 0.51682(13) 0.9767(2) 0.90938(14) 0.0524(6) Uani 1 1 d . . . . .
H24 H 0.547334 1.017482 0.952552 0.063 Uiso 1 1 calc R U . . .
C25 C 0.53197(11) 0.9031(2) 0.87031(13) 0.0459(5) Uani 1 1 d . . . . .
H25 H 0.572646 0.896377 0.888037 0.055 Uiso 1 1 calc R U . . .
C26 C 0.50109(11) 0.5829(2) 0.63046(12) 0.0447(5) Uani 1 1 d . . . . .
H26 H 0.501844 0.658753 0.611215 0.054 Uiso 1 1 calc R U . . .
C27 C 0.49972(12) 0.4756(3) 0.59448(14) 0.0550(6) Uani 1 1 d . . . . .
H27 H 0.499074 0.481468 0.551649 0.066 Uiso 1 1 calc R U . . .
C28 C 0.49933(12) 0.3632(3) 0.62089(14) 0.0559(6) Uani 1 1 d . . . . .
H28 H 0.498793 0.291897 0.596919 0.067 Uiso 1 1 calc R U . . .
C29 C 0.49974(11) 0.3562(2) 0.68540(13) 0.0468(5) Uani 1 1 d . . . . .
C30 C 0.50038(9) 0.4677(2) 0.71778(11) 0.0366(4) Uani 1 1 d . . . . .
C31 C 0.49982(15) 0.2442(3) 0.71903(17) 0.0641(8) Uani 1 1 d . . . . .
H31 H 0.499601 0.169515 0.698016 0.077 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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
N2 Fe1 N2 175.97(11) 2_656 . ?
N2 Fe1 N3 94.60(7) . 2_656 ?
N2 Fe1 N3 82.64(7) 2_656 2_656 ?
N2 Fe1 N3 82.64(7) . . ?
N2 Fe1 N3 94.60(7) 2_656 . ?
N2 Fe1 N4 90.95(7) . 2_656 ?
N2 Fe1 N4 92.10(7) 2_656 2_656 ?
N2 Fe1 N4 90.95(7) 2_656 . ?
N2 Fe1 N4 92.10(7) . . ?
N3 Fe1 N3 94.45(11) . 2_656 ?
N3 Fe1 N4 91.98(7) . 2_656 ?
N3 Fe1 N4 172.00(7) . . ?
N3 Fe1 N4 171.99(7) 2_656 2_656 ?
N3 Fe1 N4 91.98(7) 2_656 . ?
N4 Fe1 N4 82.04(10) 2_656 . ?
O2 S1 O3 113.65(13) . . ?
O2 S1 C10 105.61(12) . . ?
O3 S1 C10 104.92(11) . . ?
O4 S1 O2 113.30(13) . . ?
O4 S1 O3 113.03(14) . . ?
O4 S1 C10 105.27(11) . . ?
C1 O1 H1 109.5 . . ?
C7 N1 C8 120.3(2) . . ?
C14 N2 Fe1 130.23(15) . . ?
C14 N2 C18 117.03(18) . . ?
C18 N2 Fe1 112.72(14) . . ?
C19 N3 Fe1 112.28(14) . . ?
C25 N3 Fe1 130.23(16) . . ?
C25 N3 C19 117.22(19) . . ?
C26 N4 Fe1 129.89(16) . . ?
C26 N4 C30 116.79(19) . . ?
C30 N4 Fe1 113.28(13) . . ?
O1 C1 C2 118.2(3) . . ?
O1 C1 C6 121.9(3) . . ?
C2 C1 C6 119.9(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 121.2(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 120.5(3) . . ?
N1 C7 C6 122.2(3) . . ?
N1 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 N1 116.1(2) . . ?
C9 C8 C13 118.9(2) . . ?
C13 C8 N1 125.0(2) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 S1 119.13(18) . . ?
C11 C10 S1 120.95(19) . . ?
C11 C10 C9 119.9(2) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
N2 C14 H14 118.6 . . ?
N2 C14 C15 122.8(2) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(2) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C22 124.8(2) . . ?
C18 C17 C16 117.5(2) . . ?
C18 C17 C22 117.6(2) . . ?
N2 C18 C17 123.5(2) . . ?
N2 C18 C19 115.63(19) . . ?
C17 C18 C19 120.9(2) . . ?
N3 C19 C18 115.84(19) . . ?
N3 C19 C20 123.5(2) . . ?
C20 C19 C18 120.7(2) . . ?
C19 C20 C21 117.6(2) . . ?
C19 C20 C23 117.2(2) . . ?
C23 C20 C21 125.2(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.5(2) . . ?
C21 C22 H22 119.3 . . ?
C20 C23 H23 120.4 . . ?
C24 C23 C20 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
N3 C25 C24 122.3(2) . . ?
N3 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
N4 C26 H26 118.9 . . ?
N4 C26 C27 122.3(2) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.7(2) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C31 124.3(2) . . ?
C30 C29 C28 116.9(2) . . ?
C30 C29 C31 118.8(2) . . ?
N4 C30 C29 124.29(19) . . ?
N4 C30 C30 115.69(11) . 2_656 ?
C29 C30 C30 120.01(13) . 2_656 ?
C29 C31 H31 119.4 . . ?
C31 C31 C29 121.17(15) 2_656 . ?
C31 C31 H31 119.4 2_656 . ?
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 N2 1.9705(18) 2_656 ?
Fe1 N2 1.9705(18) . ?
Fe1 N3 1.9715(18) 2_656 ?
Fe1 N3 1.9715(18) . ?
Fe1 N4 1.9819(18) 2_656 ?
Fe1 N4 1.9819(18) . ?
S1 O2 1.4386(18) . ?
S1 O3 1.446(2) . ?
S1 O4 1.437(2) . ?
S1 C10 1.777(2) . ?
O1 H1 0.8200 . ?
O1 C1 1.325(3) . ?
N1 C7 1.267(3) . ?
N1 C8 1.444(3) . ?
N2 C14 1.335(3) . ?
N2 C18 1.365(3) . ?
N3 C19 1.371(3) . ?
N3 C25 1.336(3) . ?
N4 C26 1.335(2) . ?
N4 C30 1.359(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.412(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.357(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(4) . ?
C6 C7 1.451(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(3) . ?
C8 C13 1.381(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(3) . ?
C10 C11 1.370(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.398(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.412(4) . ?
C17 C18 1.401(3) . ?
C17 C22 1.434(3) . ?
C18 C19 1.415(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.440(3) . ?
C20 C23 1.406(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.340(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.358(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.394(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.353(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.408(3) . ?
C29 C30 1.397(3) . ?
C29 C31 1.420(4) . ?
C30 C30 1.423(4) 2_656 ?
C31 C31 1.351(6) 2_656 ?
C31 H31 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N1 0.82 1.89 2.614(3) 147.1 . yes
C14 H14 O2 0.93 2.41 3.061(3) 126.6 . yes
C14 H14 N4 0.93 2.61 3.075(3) 111.2 . yes
C25 H25 N2 0.93 2.67 3.138(3) 112.0 2_656 yes
C26 H26 O3 0.93 2.55 3.265(3) 134.2 . yes
C26 H26 N3 0.93 2.58 3.061(3) 112.7 2_656 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C14 C15 176.10(16) . . . . ?
Fe1 N2 C18 C17 -175.04(17) . . . . ?
Fe1 N2 C18 C19 5.9(2) . . . . ?
Fe1 N3 C19 C18 -7.5(2) . . . . ?
Fe1 N3 C19 C20 173.43(17) . . . . ?
Fe1 N3 C25 C24 -172.10(18) . . . . ?
Fe1 N4 C26 C27 -177.37(18) . . . . ?
Fe1 N4 C30 C29 178.60(18) . . . . ?
Fe1 N4 C30 C30 -1.0(3) . . . 2_656 ?
S1 C10 C11 C12 -179.7(2) . . . . ?
O1 C1 C2 C3 178.7(3) . . . . ?
O1 C1 C6 C5 -179.0(3) . . . . ?
O1 C1 C6 C7 2.2(5) . . . . ?
O2 S1 C10 C9 159.50(19) . . . . ?
O2 S1 C10 C11 -22.5(2) . . . . ?
O3 S1 C10 C9 -80.1(2) . . . . ?
O3 S1 C10 C11 97.9(2) . . . . ?
O4 S1 C10 C9 39.4(2) . . . . ?
O4 S1 C10 C11 -142.6(2) . . . . ?
N1 C8 C9 C10 -178.8(2) . . . . ?
N1 C8 C13 C12 179.1(3) . . . . ?
N2 C14 C15 C16 -0.5(4) . . . . ?
N2 C18 C19 N3 1.1(3) . . . . ?
N2 C18 C19 C20 -179.83(19) . . . . ?
N3 C19 C20 C21 180.0(2) . . . . ?
N3 C19 C20 C23 0.1(3) . . . . ?
N4 C26 C27 C28 -0.8(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C6 C7 N1 0.3(4) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
C2 C1 C6 C7 -179.6(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 C7 179.4(3) . . . . ?
C5 C6 C7 N1 -178.5(3) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C7 N1 C8 C9 159.9(3) . . . . ?
C7 N1 C8 C13 -21.9(5) . . . . ?
C8 N1 C7 C6 179.7(2) . . . . ?
C8 C9 C10 S1 177.4(2) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C8 C13 C12 -2.8(5) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C11 C12 C13 C8 0.4(6) . . . . ?
C13 C8 C9 C10 2.9(4) . . . . ?
C14 N2 C18 C17 3.4(3) . . . . ?
C14 N2 C18 C19 -175.70(18) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C15 C16 C17 C22 178.8(2) . . . . ?
C16 C17 C18 N2 -2.3(3) . . . . ?
C16 C17 C18 C19 176.7(2) . . . . ?
C16 C17 C22 C21 -177.4(3) . . . . ?
C17 C18 C19 N3 -177.98(19) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 N2 C14 C15 -2.0(3) . . . . ?
C18 C17 C22 C21 1.7(4) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C18 C19 C20 C23 -178.9(2) . . . . ?
C19 N3 C25 C24 1.3(3) . . . . ?
C19 C20 C21 C22 -1.7(4) . . . . ?
C19 C20 C23 C24 0.8(3) . . . . ?
C20 C21 C22 C17 0.4(4) . . . . ?
C20 C23 C24 C25 -0.6(4) . . . . ?
C21 C20 C23 C24 -179.1(2) . . . . ?
C22 C17 C18 N2 178.6(2) . . . . ?
C22 C17 C18 C19 -2.4(3) . . . . ?
C23 C20 C21 C22 178.1(3) . . . . ?
C23 C24 C25 N3 -0.5(4) . . . . ?
C25 N3 C19 C18 177.9(2) . . . . ?
C25 N3 C19 C20 -1.2(3) . . . . ?
C26 N4 C30 C29 0.7(3) . . . . ?
C26 N4 C30 C30 -178.9(2) . . . 2_656 ?
C26 C27 C28 C29 0.6(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C27 C28 C29 C31 -179.6(3) . . . . ?
C28 C29 C30 N4 -0.8(3) . . . . ?
C28 C29 C30 C30 178.8(3) . . . 2_656 ?
C28 C29 C31 C31 -180.0(4) . . . 2_656 ?
C30 N4 C26 C27 0.2(3) . . . . ?
C30 C29 C31 C31 0.3(5) . . . 2_656 ?
C31 C29 C30 N4 178.9(2) . . . . ?
C31 C29 C30 C30 -1.5(4) . . . 2_656 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306714
