#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:35:05 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242858.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_7242858
loop_
_publ_author_name
'Díaz-Torres, Raúl'
'Echeverría, Jorge'
'Loveday, Oliver'
'Harding, Phimphaka'
'Harding, David J.'
_publ_section_title
;
 Interplay of halogen and hydrogen bonding in a series of heteroleptic
 iron(iii) complexes
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4069
_journal_page_last               4076
_journal_paper_doi               10.1039/D1CE00480H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H13 F Fe N3 O5, C H4 O'
_chemical_formula_sum            'C24 H17 F Fe N3 O6'
_chemical_formula_weight         518.26
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-06
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2021-04-05 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                103.868(4)
_cell_angle_beta                 103.308(4)
_cell_angle_gamma                107.779(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1982(3)
_cell_length_b                   11.5358(5)
_cell_length_c                   12.9597(6)
_cell_measurement_reflns_used    7696
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      68.3500
_cell_measurement_theta_min      3.6850
_cell_volume                     1070.33(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  -5.00   0.50    0.30    --  -40.91 123.00-131.00  166
  2  ω   -104.00 -18.00   0.50    0.30    --  -40.91 148.00  32.00  172
  3  ω     18.00 104.00   0.50    0.30    --   40.91-148.00 -15.00  172
  4  ω     78.00 157.00   0.50    1.00    --   96.59 123.00-131.00  158
  5  ω     33.00 128.00   0.50    1.00    --   96.59-148.00 -15.00  190
  6  ω     33.00 110.00   0.50    1.00    --   96.59-123.00 148.00  154
  7  ω     63.00 157.00   0.50    1.00    --   96.59 148.00  32.00  188
  8  ω   -105.00 -29.00   0.50    0.30    --  -40.91 -37.00-180.00  152
  9  ω   -104.00 -25.00   0.50    0.30    --  -40.91 -50.00 -30.00  158
 10  ω   -109.00 -32.00   0.50    0.30    --  -40.91 -25.00 120.00  154
 11  ω    -23.00  61.00   0.50    0.30    --   40.91 -63.00 -60.00  168
 12  ω     25.00 104.00   0.50    0.30    --   40.91  50.00-120.00  158
 13  ω    -24.00  67.00   0.50    0.30    --   40.91 -77.00   0.00  182
 14  ω     14.00  97.00   0.50    0.30    --   40.91-138.00 -90.00  166
 15  ω      5.00  88.00   0.50    0.30    --   40.91-123.00 148.00  166
 16  ω     19.00 114.00   0.50    0.30    --   40.91  12.00 120.00  190
 17  ω    -23.00  53.00   0.50    0.30    --   40.91 -37.00 -30.00  152
 18  ω    -23.00  53.00   0.50    0.30    --   40.91 -37.00 120.00  152
 19  ω     32.00 109.00   0.50    1.00    --   96.59-117.00 -30.00  154
 20  ω     67.00 157.00   0.50    1.00    --   96.59   8.00  30.00  180
 21  ω     33.00 118.00   0.50    1.00    --   96.59 -68.00 120.00  170
 22  ω     27.00 105.00   0.50    1.00    --   96.59 -96.00 -30.00  156
 23  ω     67.00 157.00   0.50    1.00    --   96.59   8.00 -60.00  180
 24  ω     26.00 110.00   0.50    1.00    --   96.59 -17.00 -90.00  168
 25  ω     84.00 157.00   0.50    1.00    --   96.59  96.00 -90.00  146
 26  ω     84.00 157.00   0.50    1.00    --   96.59  42.00-120.00  146
 27  ω     31.00 106.00   0.50    1.00    --   96.59 -33.00   0.00  150
 28  ω     31.00 124.00   0.50    1.00    --   96.59 -86.00  60.00  186
 29  ω     32.00 109.00   0.50    1.00    --   96.59-117.00-150.00  154
 30  ω     33.00 118.00   0.50    1.00    --   96.59 -68.00 -60.00  170
 31  ω     32.00 109.00   0.50    1.00    --   96.59-117.00  60.00  154
 32  ω     67.00 157.00   0.50    1.00    --   96.59 144.00   0.00  180
 33  ω     34.00 110.00   0.50    1.00    --   96.59 -42.00-150.00  152
 34  ω     81.00 157.00   0.50    1.00    --   96.59 117.00-150.00  152
 35  ω     81.00 157.00   0.50    1.00    --   96.59 117.00   0.00  152
 36  ω     34.00 110.00   0.50    1.00    --   96.59 -42.00 -60.00  152
 37  ω     26.00 110.00   0.50    1.00    --   96.59 -17.00  90.00  168
 38  ω     34.00 110.00   0.50    1.00    --   96.59 -42.00  90.00  152
 39  ω     75.00 157.00   0.50    1.00    --   96.59  68.00 120.00  164
 40  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00  60.00  166
 41  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00 120.00  166
 42  ω   -104.00 -25.00   0.50    0.30    --  -40.91 -50.00 -90.00  158
 43  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00  30.00  166
 44  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00-180.00  166
 45  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00 -60.00  166
 46  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00  90.00  166
 47  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00 -30.00  166
 48  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00-120.00  166
 49  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00 150.00  166
 50  ω   -104.00 -21.00   0.50    0.30    --  -40.91 -63.00   0.00  166
 51  ω     21.00 105.00   0.50    0.30    --   40.91  63.00 -60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0965599000
_diffrn_orient_matrix_UB_12      0.0676365000
_diffrn_orient_matrix_UB_13      0.1276499000
_diffrn_orient_matrix_UB_21      -0.1848183000
_diffrn_orient_matrix_UB_22      -0.0375678000
_diffrn_orient_matrix_UB_23      0.0193959000
_diffrn_orient_matrix_UB_31      0.0126736000
_diffrn_orient_matrix_UB_32      -0.1271227000
_diffrn_orient_matrix_UB_33      0.0114281000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15309
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.832
_diffrn_reflns_theta_min         3.719
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.168
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0629
_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)+(0.1108P)²+0.3872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3397
_reflns_number_total             3880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00480h2.cif
_cod_data_source_block           rdt92b-150k
_cod_depositor_comments
'Adding full bibliography for 7242858--7242861.cif.'
_cod_database_code               7242858
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         C24H17FeFN3O6
_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.
;
_reflns_odcompleteness_completeness 99.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.783
_oxdiff_exptl_absorpt_empirical_full_min 0.422
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 0.21127(7) 0.29430(5) 0.70123(5) 0.0305(2) Uani 1 1 d . . . . .
F1 F -0.2956(4) -0.2864(2) 0.7314(3) 0.0603(8) Uani 1 1 d . . . . .
O1 O 0.1548(4) 0.2046(3) 0.8002(2) 0.0428(7) Uani 1 1 d . . . . .
O2 O 0.3398(4) 0.1888(3) 0.6311(2) 0.0405(7) Uani 1 1 d . . . . .
O3 O 0.6015(5) 0.1700(4) 0.6325(3) 0.0689(11) Uani 1 1 d . . . . .
O4 O 0.2167(4) 0.4623(3) 0.8065(2) 0.0424(7) Uani 1 1 d . . . . .
O5 O 0.3924(6) 0.6529(3) 0.9405(3) 0.0658(10) Uani 1 1 d . . . . .
N1 N 0.1898(4) 0.3783(3) 0.5702(3) 0.0326(7) Uani 1 1 d . . . . .
N2 N -0.0426(4) 0.1720(3) 0.5828(3) 0.0311(7) Uani 1 1 d . . . . .
N3 N 0.4825(4) 0.4026(3) 0.7879(3) 0.0314(7) Uani 1 1 d . . . . .
C1 C 0.3127(5) 0.4853(4) 0.5690(4) 0.0388(9) Uani 1 1 d . . . . .
H1 H 0.420578 0.527776 0.629154 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2865(6) 0.5358(4) 0.4818(4) 0.0464(11) Uani 1 1 d . . . . .
H2 H 0.375320 0.610364 0.484299 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1284(6) 0.4745(4) 0.3925(4) 0.0441(10) Uani 1 1 d . . . . .
H3 H 0.108963 0.507142 0.333778 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0041(6) 0.3618(4) 0.3903(3) 0.0379(9) Uani 1 1 d . . . . .
C5 C -0.1706(6) 0.2938(4) 0.3023(4) 0.0472(10) Uani 1 1 d . . . . .
H5 H -0.196012 0.320709 0.240381 0.057 Uiso 1 1 calc R U . . .
C6 C -0.2942(7) 0.1879(4) 0.3088(4) 0.0512(11) Uani 1 1 d . . . . .
H6 H -0.403760 0.142973 0.250229 0.061 Uiso 1 1 calc R U . . .
C7 C -0.2617(6) 0.1445(4) 0.4009(4) 0.0456(10) Uani 1 1 d . . . . .
H7 H -0.350842 0.073881 0.403971 0.055 Uiso 1 1 calc R U . . .
C8 C -0.0998(5) 0.2058(3) 0.4859(3) 0.0336(8) Uani 1 1 d . . . . .
C9 C 0.0324(5) 0.3171(3) 0.4818(3) 0.0313(8) Uani 1 1 d . . . . .
C10 C -0.1410(5) 0.0626(3) 0.5884(3) 0.0336(8) Uani 1 1 d . . . . .
H10 H -0.247173 0.011751 0.528361 0.040 Uiso 1 1 calc R U . . .
C11 C -0.1007(5) 0.0143(3) 0.6774(3) 0.0323(8) Uani 1 1 d . . . . .
C12 C -0.2176(6) -0.1120(4) 0.6644(4) 0.0402(9) Uani 1 1 d . . . . .
H12 H -0.317681 -0.159401 0.599666 0.048 Uiso 1 1 calc R U . . .
C13 C -0.1819(6) -0.1630(4) 0.7473(4) 0.0407(10) Uani 1 1 d . . . . .
C14 C -0.0360(6) -0.0991(4) 0.8444(4) 0.0455(10) Uani 1 1 d . . . . .
H14 H -0.013669 -0.138742 0.897744 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0772(6) 0.0251(4) 0.8614(4) 0.0435(10) Uani 1 1 d . . . . .
H15 H 0.174744 0.070311 0.927731 0.052 Uiso 1 1 calc R U . . .
C16 C 0.0470(5) 0.0838(4) 0.7799(3) 0.0342(8) Uani 1 1 d . . . . .
C17 C 0.5125(6) 0.2269(4) 0.6695(4) 0.0434(10) Uani 1 1 d . . . . .
C18 C 0.6031(5) 0.3533(4) 0.7669(3) 0.0367(9) Uani 1 1 d . . . . .
C19 C 0.7843(6) 0.4166(5) 0.8291(4) 0.0499(11) Uani 1 1 d . . . . .
H19 H 0.868277 0.381055 0.815905 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8369(6) 0.5324(5) 0.9101(5) 0.0583(13) Uani 1 1 d . . . . .
H20 H 0.959245 0.577814 0.951440 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7111(6) 0.5847(4) 0.9326(4) 0.0525(12) Uani 1 1 d . . . . .
H21 H 0.747551 0.663664 0.988675 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5305(6) 0.5153(3) 0.8688(3) 0.0385(9) Uani 1 1 d . . . . .
C23 C 0.3691(6) 0.5496(4) 0.8750(4) 0.0446(10) Uani 1 1 d . . . . .
O6 O 0.7980(5) 0.2115(3) 0.9807(4) 0.0675(10) Uani 1 1 d . . . . .
H6A H 0.754498 0.252898 1.018888 0.101 Uiso 1 1 calc R U . . .
C24 C 0.6605(7) 0.0993(5) 0.9023(5) 0.0634(14) Uani 1 1 d . . . . .
H24A H 0.690258 0.077828 0.834668 0.095 Uiso 1 1 calc R U . . .
H24B H 0.548682 0.112726 0.885694 0.095 Uiso 1 1 calc R U . . .
H24C H 0.647378 0.029952 0.932480 0.095 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 0.0181 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'
F F 0.0727 0.0534 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -5 0.1187
-4 0 5 0.0722
1 5 -4 0.1829
1 -5 2 0.2039
0 0 -1 0.0297
0 0 1 0.0222
4 0 3 0.1037
-3 0 -4 0.0705
0 -7 3 0.1728
-3 1 -6 0.0607
2 0 -8 0.0710
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
O1 Fe1 O2 97.43(13) . . ?
O1 Fe1 O4 91.65(12) . . ?
O1 Fe1 N1 162.98(12) . . ?
O1 Fe1 N2 88.54(12) . . ?
O1 Fe1 N3 99.56(12) . . ?
O2 Fe1 O4 150.86(12) . . ?
O2 Fe1 N1 91.40(11) . . ?
O2 Fe1 N2 92.96(12) . . ?
O2 Fe1 N3 75.88(12) . . ?
O4 Fe1 N1 87.57(12) . . ?
O4 Fe1 N2 114.99(12) . . ?
N2 Fe1 N1 76.44(12) . . ?
N3 Fe1 O4 75.33(12) . . ?
N3 Fe1 N1 96.69(12) . . ?
N3 Fe1 N2 166.90(12) . . ?
C16 O1 Fe1 130.8(3) . . ?
C17 O2 Fe1 120.2(2) . . ?
C23 O4 Fe1 119.8(3) . . ?
C1 N1 Fe1 126.5(3) . . ?
C1 N1 C9 117.9(3) . . ?
C9 N1 Fe1 115.5(2) . . ?
C8 N2 Fe1 117.0(2) . . ?
C10 N2 Fe1 123.6(3) . . ?
C10 N2 C8 119.1(3) . . ?
C18 N3 Fe1 118.6(3) . . ?
C18 N3 C22 122.1(3) . . ?
C22 N3 Fe1 119.1(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 123.0(4) . . ?
C3 C4 C9 117.8(4) . . ?
C5 C4 C9 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(4) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
N2 C8 C9 113.6(3) . . ?
C7 C8 N2 127.3(4) . . ?
C7 C8 C9 119.1(4) . . ?
N1 C9 C4 122.4(3) . . ?
N1 C9 C8 117.4(3) . . ?
C4 C9 C8 120.2(4) . . ?
N2 C10 H10 117.1 . . ?
N2 C10 C11 125.9(4) . . ?
C11 C10 H10 117.1 . . ?
C10 C11 C12 117.6(4) . . ?
C10 C11 C16 124.7(3) . . ?
C12 C11 C16 117.7(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 F1 118.1(4) . . ?
C12 C13 C14 123.3(4) . . ?
C14 C13 F1 118.5(4) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
O1 C16 C11 120.8(4) . . ?
O1 C16 C15 119.3(4) . . ?
C15 C16 C11 119.9(3) . . ?
O2 C17 C18 114.0(3) . . ?
O3 C17 O2 124.8(4) . . ?
O3 C17 C18 121.2(4) . . ?
N3 C18 C17 111.0(3) . . ?
N3 C18 C19 120.9(4) . . ?
C19 C18 C17 128.1(4) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.1(5) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 117.9(4) . . ?
C22 C21 H21 121.0 . . ?
N3 C22 C21 119.7(4) . . ?
N3 C22 C23 111.7(3) . . ?
C21 C22 C23 128.7(4) . . ?
O4 C23 C22 113.8(3) . . ?
O5 C23 O4 126.8(5) . . ?
O5 C23 C22 119.3(4) . . ?
C24 O6 H6A 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 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 O1 1.883(3) . ?
Fe1 O2 2.027(3) . ?
Fe1 O4 2.067(3) . ?
Fe1 N1 2.147(3) . ?
Fe1 N2 2.092(3) . ?
Fe1 N3 2.061(3) . ?
F1 C13 1.378(4) . ?
O1 C16 1.327(5) . ?
O2 C17 1.279(5) . ?
O3 C17 1.224(5) . ?
O4 C23 1.287(5) . ?
O5 C23 1.216(5) . ?
N1 C1 1.339(5) . ?
N1 C9 1.361(5) . ?
N2 C8 1.423(5) . ?
N2 C10 1.303(5) . ?
N3 C18 1.329(5) . ?
N3 C22 1.337(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(6) . ?
C4 C5 1.407(6) . ?
C4 C9 1.410(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.403(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(6) . ?
C8 C9 1.426(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.413(6) . ?
C11 C12 1.424(5) . ?
C11 C16 1.424(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(6) . ?
C13 C14 1.372(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(6) . ?
C17 C18 1.515(6) . ?
C18 C19 1.376(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.356(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(6) . ?
C22 C23 1.507(6) . ?
O6 H6A 0.8200 . ?
O6 C24 1.389(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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 O1 C16 C11 -25.3(5) . . . . ?
Fe1 O1 C16 C15 155.9(3) . . . . ?
Fe1 O2 C17 O3 -179.8(4) . . . . ?
Fe1 O2 C17 C18 -0.6(5) . . . . ?
Fe1 O4 C23 O5 179.2(4) . . . . ?
Fe1 O4 C23 C22 -0.2(5) . . . . ?
Fe1 N1 C1 C2 -178.2(3) . . . . ?
Fe1 N1 C9 C4 178.6(3) . . . . ?
Fe1 N1 C9 C8 0.3(4) . . . . ?
Fe1 N2 C8 C7 -176.7(3) . . . . ?
Fe1 N2 C8 C9 3.1(4) . . . . ?
Fe1 N2 C10 C11 5.2(5) . . . . ?
Fe1 N3 C18 C17 6.4(4) . . . . ?
Fe1 N3 C18 C19 -174.4(3) . . . . ?
Fe1 N3 C22 C21 175.7(3) . . . . ?
Fe1 N3 C22 C23 -5.3(4) . . . . ?
F1 C13 C14 C15 -179.3(4) . . . . ?
O2 Fe1 O1 C16 -65.1(3) . . . . ?
O2 C17 C18 N3 -3.7(5) . . . . ?
O2 C17 C18 C19 177.2(4) . . . . ?
O3 C17 C18 N3 175.5(4) . . . . ?
O3 C17 C18 C19 -3.6(7) . . . . ?
O4 Fe1 O1 C16 142.7(3) . . . . ?
N1 Fe1 O1 C16 55.6(6) . . . . ?
N1 C1 C2 C3 0.0(6) . . . . ?
N2 Fe1 O1 C16 27.7(3) . . . . ?
N2 C8 C9 N1 -2.1(5) . . . . ?
N2 C8 C9 C4 179.5(3) . . . . ?
N2 C10 C11 C12 -175.2(3) . . . . ?
N2 C10 C11 C16 5.7(6) . . . . ?
N3 Fe1 O1 C16 -141.9(3) . . . . ?
N3 C18 C19 C20 -1.8(6) . . . . ?
N3 C22 C23 O4 3.5(5) . . . . ?
N3 C22 C23 O5 -176.0(4) . . . . ?
C1 N1 C9 C4 0.4(5) . . . . ?
C1 N1 C9 C8 -178.0(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C2 C3 C4 C9 0.3(6) . . . . ?
C3 C4 C5 C6 -177.7(4) . . . . ?
C3 C4 C9 N1 -0.4(5) . . . . ?
C3 C4 C9 C8 177.9(3) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C5 C4 C9 N1 -179.6(3) . . . . ?
C5 C4 C9 C8 -1.3(5) . . . . ?
C5 C6 C7 C8 -2.4(7) . . . . ?
C6 C7 C8 N2 -177.7(4) . . . . ?
C6 C7 C8 C9 2.5(6) . . . . ?
C7 C8 C9 N1 177.7(3) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C8 N2 C10 C11 178.6(3) . . . . ?
C9 N1 C1 C2 -0.1(5) . . . . ?
C9 C4 C5 C6 1.4(6) . . . . ?
C10 N2 C8 C7 9.4(6) . . . . ?
C10 N2 C8 C9 -170.8(3) . . . . ?
C10 C11 C12 C13 178.9(3) . . . . ?
C10 C11 C16 O1 3.0(6) . . . . ?
C10 C11 C16 C15 -178.2(3) . . . . ?
C11 C12 C13 F1 -178.8(3) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C12 C11 C16 O1 -176.1(3) . . . . ?
C12 C11 C16 C15 2.7(5) . . . . ?
C12 C13 C14 C15 2.6(6) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C14 C15 C16 O1 177.9(4) . . . . ?
C14 C15 C16 C11 -0.8(6) . . . . ?
C16 C11 C12 C13 -1.9(5) . . . . ?
C17 C18 C19 C20 177.2(4) . . . . ?
C18 N3 C22 C21 0.8(6) . . . . ?
C18 N3 C22 C23 179.8(3) . . . . ?
C18 C19 C20 C21 1.9(7) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C20 C21 C22 N3 -0.7(6) . . . . ?
C20 C21 C22 C23 -179.5(4) . . . . ?
C21 C22 C23 O4 -177.6(4) . . . . ?
C21 C22 C23 O5 2.9(7) . . . . ?
C22 N3 C18 C17 -178.7(3) . . . . ?
C22 N3 C18 C19 0.5(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342205
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.9880 0.0247 -5.0315 -0.2555 -0.8356 -0.0101
-3.9880 -0.0247 5.0315 0.2555 0.8356 0.0101
0.9854 5.0164 -3.9812 -0.0738 -0.4478 -0.6707
1.0094 -5.0062 1.9674 0.0100 0.0397 0.6717
-0.0017 0.0044 -1.0039 -0.1280 -0.0193 -0.0121
0.0017 -0.0044 1.0039 0.1280 0.0193 0.0121
4.0017 -0.0105 2.9995 0.7686 -0.6810 0.0863
-3.0042 0.0156 -4.0064 -0.8005 0.4769 -0.0858
0.0730 -7.1423 3.2648 -0.0593 0.3182 0.9462
-2.5417 0.8387 -5.7504 -0.9227 0.3267 -0.2045
2.0939 0.4236 -8.2167 -0.8180 -0.5623 -0.1212
