# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_120K
_database_code_depnum_ccdc_archive 'CCDC 2386139'
loop_
_audit_author_name
_audit_author_address
'Fan Zixuan'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_audit_creation_date             2024-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Fe N4 O4, C2 H7 F N, H2 O'
_chemical_formula_sum            'C26 H25 F Fe N5 O5'
_chemical_formula_weight         562.36
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2719(6)
_cell_length_b                   11.2960(7)
_cell_length_c                   12.0615(7)
_cell_angle_alpha                68.508(2)
_cell_angle_beta                 65.942(2)
_cell_angle_gamma                81.917(2)
_cell_volume                     1189.02(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1263 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.7927.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            29375
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.627
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      120.00
_diffrn_detector                 'Bruker PHOTON II-70 CMOS detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4465
_reflns_number_total             5491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'APEX4 v2021.4-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+1.3941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 O5(H5D,H5E)
1.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
1.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C23(H23), C15(H15), C20(H20), C8(H8), C22(H22), C21(H21),
 C5(H5), C16(H16), C2(H2), C11(H11), C3(H3), C10(H10), C9(H9), C4(H4)
1.d Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.67999(3) 0.37523(3) 0.73343(3) 0.00921(9) Uani 1 1 d . . . . .
O2 O 0.55515(16) 0.45961(14) 0.64560(14) 0.0131(3) Uani 1 1 d . . . . .
O3 O 0.83638(15) 0.44021(13) 0.56549(14) 0.0118(3) Uani 1 1 d . . . . .
O4 O 0.52788(16) 0.31060(14) 0.89000(14) 0.0135(3) Uani 1 1 d . . . . .
O1 O 0.82022(16) 0.31202(14) 0.80463(14) 0.0122(3) Uani 1 1 d . . . . .
F1 F 0.05873(17) 0.05587(14) 0.80430(15) 0.0346(4) Uani 1 1 d . . . . .
O5 O 0.27893(18) 0.35929(17) 0.74358(16) 0.0238(4) Uani 1 1 d . . . . .
H5D H 0.338144 0.418245 0.680563 0.036 Uiso 1 1 d R U . . .
H5E H 0.306934 0.341105 0.806963 0.036 Uiso 1 1 d R U . . .
N3 N 0.68901(18) 0.22807(16) 0.68791(16) 0.0102(4) Uani 1 1 d . . . . .
N4 N 0.60602(19) 0.13183(16) 0.74021(17) 0.0115(4) Uani 1 1 d . . . . .
N5 N 0.1113(2) 0.31802(17) 0.63066(17) 0.0135(4) Uani 1 1 d . . . . .
H5A H 0.117244 0.386680 0.559241 0.034(8) Uiso 1 1 calc R . . . .
H5B H 0.166426 0.331871 0.667732 0.025(7) Uiso 1 1 calc R . . . .
H5C H 0.019038 0.305803 0.688098 0.035(8) Uiso 1 1 calc R . . . .
N2 N 0.65524(18) 0.52414(16) 0.78138(17) 0.0113(4) Uani 1 1 d . . . . .
N1 N 0.67667(19) 0.54125(17) 0.87070(17) 0.0125(4) Uani 1 1 d . . . . .
C24 C 0.4534(2) 0.20905(19) 0.9231(2) 0.0115(4) Uani 1 1 d . . . . .
C7 C 0.5837(2) 0.6215(2) 0.7149(2) 0.0116(4) Uani 1 1 d . . . . .
C1 C 0.8220(2) 0.3420(2) 0.9014(2) 0.0118(4) Uani 1 1 d . . . . .
C6 C 0.7491(2) 0.4477(2) 0.9364(2) 0.0120(4) Uani 1 1 d . . . . .
C13 C 0.8760(2) 0.35339(19) 0.5075(2) 0.0105(4) Uani 1 1 d . . . . .
C18 C 0.8052(2) 0.23447(19) 0.5707(2) 0.0105(4) Uani 1 1 d . . . . .
C17 C 0.8470(2) 0.1362(2) 0.5195(2) 0.0134(4) Uani 1 1 d . . . . .
H17 H 0.799357 0.056050 0.565423 0.018(6) Uiso 1 1 calc R . . . .
C14 C 0.9879(2) 0.3731(2) 0.3864(2) 0.0131(4) Uani 1 1 d . . . . .
H14 H 1.036602 0.452736 0.339955 0.030(8) Uiso 1 1 calc R . . . .
C12 C 0.5345(2) 0.5804(2) 0.6416(2) 0.0130(4) Uani 1 1 d . . . . .
C19 C 0.4886(2) 0.1231(2) 0.8533(2) 0.0114(4) Uani 1 1 d . . . . .
C23 C 0.3265(2) 0.1849(2) 1.0352(2) 0.0145(4) Uani 1 1 d . . . . .
H23 H 0.300067 0.241293 1.082856 0.022(7) Uiso 1 1 calc R . . . .
C15 C 1.0274(2) 0.2764(2) 0.3344(2) 0.0152(4) Uani 1 1 d . . . . .
H15 H 1.102577 0.291222 0.251866 0.021(7) Uiso 1 1 calc R . . . .
C20 C 0.3985(2) 0.0171(2) 0.8999(2) 0.0139(4) Uani 1 1 d . . . . .
H20 H 0.423502 -0.041178 0.854441 0.016(6) Uiso 1 1 calc R . . . .
C8 C 0.5601(2) 0.7450(2) 0.7193(2) 0.0160(5) Uani 1 1 d . . . . .
H8 H 0.590593 0.769831 0.772163 0.023(7) Uiso 1 1 calc R . . . .
C25 C 0.1622(2) 0.2030(2) 0.5929(2) 0.0167(5) Uani 1 1 d . . . . .
H25A H 0.251881 0.224044 0.515040 0.027(7) Uiso 1 1 calc R . . . .
H25B H 0.090347 0.177102 0.570712 0.019(7) Uiso 1 1 calc R . . . .
C22 C 0.2404(2) 0.0821(2) 1.0769(2) 0.0164(5) Uani 1 1 d . . . . .
H22 H 0.155650 0.068480 1.152636 0.017(6) Uiso 1 1 calc R . . . .
C21 C 0.2760(2) -0.0034(2) 1.0089(2) 0.0166(5) Uani 1 1 d . . . . .
H21 H 0.216035 -0.074459 1.038152 0.018(6) Uiso 1 1 calc R . . . .
C5 C 0.7539(2) 0.4695(2) 1.0424(2) 0.0162(5) Uani 1 1 d . . . . .
H5 H 0.702741 0.538929 1.066579 0.028(7) Uiso 1 1 calc R . . . .
C16 C 0.9592(2) 0.1577(2) 0.4006(2) 0.0156(5) Uani 1 1 d . . . . .
H16 H 0.989645 0.091901 0.364317 0.017(6) Uiso 1 1 calc R . . . .
C2 C 0.9041(2) 0.2684(2) 0.9704(2) 0.0166(5) Uani 1 1 d . . . . .
H2 H 0.958563 0.200329 0.945909 0.023(7) Uiso 1 1 calc R . . . .
C11 C 0.4649(2) 0.6677(2) 0.5678(2) 0.0165(5) Uani 1 1 d . . . . .
H11 H 0.431014 0.642729 0.517104 0.021(7) Uiso 1 1 calc R . . . .
C3 C 0.9076(3) 0.2930(2) 1.0734(2) 0.0190(5) Uani 1 1 d . . . . .
H3 H 0.963421 0.240902 1.119007 0.022(7) Uiso 1 1 calc R . . . .
C10 C 0.4458(2) 0.7912(2) 0.5693(2) 0.0194(5) Uani 1 1 d . . . . .
H10 H 0.400434 0.850921 0.517518 0.024(7) Uiso 1 1 calc R . . . .
C9 C 0.4919(3) 0.8300(2) 0.6453(2) 0.0195(5) Uani 1 1 d . . . . .
H9 H 0.476097 0.914665 0.645929 0.027(7) Uiso 1 1 calc R . . . .
C4 C 0.8305(3) 0.3931(2) 1.1114(2) 0.0200(5) Uani 1 1 d . . . . .
H4 H 0.831188 0.407932 1.183775 0.021(7) Uiso 1 1 calc R . . . .
C26 C 0.1875(3) 0.0945(2) 0.6988(2) 0.0195(5) Uani 1 1 d . . . . .
H26A H 0.229947 0.022613 0.667642 0.026(7) Uiso 1 1 calc R . . . .
H26B H 0.255116 0.121127 0.724946 0.031(8) Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 1.9234(15) . ?
Fe1 O3 1.9523(15) . ?
Fe1 O4 1.8562(15) . ?
Fe1 O1 1.8952(15) . ?
Fe1 N3 1.9124(17) . ?
Fe1 N2 1.9239(17) . ?
O2 C12 1.337(3) . ?
O3 C13 1.332(2) . ?
O4 C24 1.312(3) . ?
O1 C1 1.336(2) . ?
F1 C26 1.394(3) . ?
O5 H5D 0.8702 . ?
O5 H5E 0.8700 . ?
N3 N4 1.275(2) . ?
N3 C18 1.415(3) . ?
N4 C19 1.385(3) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N5 C25 1.489(3) . ?
N2 N1 1.267(2) . ?
N2 C7 1.415(3) . ?
N1 C6 1.394(3) . ?
C24 C19 1.426(3) . ?
C24 C23 1.412(3) . ?
C7 C12 1.409(3) . ?
C7 C8 1.398(3) . ?
C1 C6 1.423(3) . ?
C1 C2 1.402(3) . ?
C6 C5 1.408(3) . ?
C13 C18 1.410(3) . ?
C13 C14 1.404(3) . ?
C18 C17 1.396(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C12 C11 1.397(3) . ?
C19 C20 1.414(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.372(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.495(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.405(3) . ?
C21 H21 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.369(3) . ?
C16 H16 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.401(3) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
O2 Fe1 O3 86.31(6) . . ?
O2 Fe1 N2 84.79(7) . . ?
O4 Fe1 O2 92.25(7) . . ?
O4 Fe1 O3 177.62(6) . . ?
O4 Fe1 O1 94.25(7) . . ?
O4 Fe1 N3 93.14(7) . . ?
O4 Fe1 N2 84.17(7) . . ?
O1 Fe1 O2 171.98(6) . . ?
O1 Fe1 O3 87.34(6) . . ?
O1 Fe1 N3 92.63(7) . . ?
O1 Fe1 N2 91.19(7) . . ?
N3 Fe1 O2 91.70(7) . . ?
N3 Fe1 O3 85.01(7) . . ?
N3 Fe1 N2 175.48(8) . . ?
N2 Fe1 O3 97.58(7) . . ?
C12 O2 Fe1 110.96(13) . . ?
C13 O3 Fe1 110.63(12) . . ?
C24 O4 Fe1 124.31(13) . . ?
C1 O1 Fe1 122.10(13) . . ?
H5D O5 H5E 104.5 . . ?
N4 N3 Fe1 131.50(14) . . ?
N4 N3 C18 116.35(17) . . ?
C18 N3 Fe1 112.02(13) . . ?
N3 N4 C19 118.46(17) . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C25 N5 H5A 109.5 . . ?
C25 N5 H5B 109.5 . . ?
C25 N5 H5C 109.5 . . ?
N1 N2 Fe1 130.50(15) . . ?
N1 N2 C7 117.11(17) . . ?
C7 N2 Fe1 111.77(13) . . ?
N2 N1 C6 118.32(18) . . ?
O4 C24 C19 125.26(19) . . ?
O4 C24 C23 117.20(19) . . ?
C23 C24 C19 117.52(19) . . ?
C12 C7 N2 112.10(18) . . ?
C8 C7 N2 126.01(19) . . ?
C8 C7 C12 121.9(2) . . ?
O1 C1 C6 123.95(19) . . ?
O1 C1 C2 118.68(19) . . ?
C2 C1 C6 117.33(19) . . ?
N1 C6 C1 126.40(19) . . ?
N1 C6 C5 113.68(18) . . ?
C5 C6 C1 119.8(2) . . ?
O3 C13 C18 119.19(18) . . ?
O3 C13 C14 123.19(19) . . ?
C14 C13 C18 117.60(18) . . ?
C13 C18 N3 112.70(18) . . ?
C17 C18 N3 125.03(19) . . ?
C17 C18 C13 122.26(19) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 C18 118.9(2) . . ?
C16 C17 H17 120.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
O2 C12 C7 119.04(19) . . ?
O2 C12 C11 122.5(2) . . ?
C11 C12 C7 118.49(19) . . ?
N4 C19 C24 126.27(19) . . ?
N4 C19 C20 114.34(18) . . ?
C20 C19 C24 119.39(19) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.6(2) . . ?
C22 C23 H23 119.2 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(2) . . ?
C16 C15 H15 119.3 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 H8 120.6 . . ?
N5 C25 H25A 109.2 . . ?
N5 C25 H25B 109.2 . . ?
N5 C25 C26 111.89(18) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C20 C21 C22 119.0(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
F1 C26 C25 109.58(19) . . ?
F1 C26 H26A 109.8 . . ?
F1 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?

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
O5 H5D O2 0.87 2.18 2.814(2) 129.6 . yes
N5 H5A O3 0.91 1.96 2.826(2) 158.7 2_666 yes
N5 H5B O5 0.91 1.85 2.764(2) 179.7 . yes
N5 H5C O1 0.91 1.96 2.861(2) 169.9 1_455 yes
C2 H2 F1 0.95 2.60 3.487(3) 154.9 1_655 yes
C11 H11 O2 0.95 2.57 3.459(3) 156.2 2_666 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 O2 C12 C7 -9.7(2) . . . . ?
Fe1 O2 C12 C11 170.72(17) . . . . ?
Fe1 O3 C13 C18 -0.2(2) . . . . ?
Fe1 O3 C13 C14 -178.83(16) . . . . ?
Fe1 O4 C24 C19 9.1(3) . . . . ?
Fe1 O4 C24 C23 -169.29(15) . . . . ?
Fe1 O1 C1 C6 -18.3(3) . . . . ?
Fe1 O1 C1 C2 164.08(15) . . . . ?
Fe1 N3 N4 C19 -2.7(3) . . . . ?
Fe1 N3 C18 C13 -7.2(2) . . . . ?
Fe1 N3 C18 C17 173.54(17) . . . . ?
Fe1 N2 N1 C6 10.9(3) . . . . ?
Fe1 N2 C7 C12 6.6(2) . . . . ?
Fe1 N2 C7 C8 -174.07(18) . . . . ?
O2 Fe1 O4 C24 80.86(16) . . . . ?
O2 C12 C11 C10 179.3(2) . . . . ?
O3 Fe1 O1 C1 124.82(15) . . . . ?
O3 C13 C18 N3 5.0(3) . . . . ?
O3 C13 C18 C17 -175.79(19) . . . . ?
O3 C13 C14 C15 177.15(19) . . . . ?
O4 Fe1 O1 C1 -56.96(15) . . . . ?
O4 C24 C19 N4 0.2(3) . . . . ?
O4 C24 C19 C20 -179.90(19) . . . . ?
O4 C24 C23 C22 179.2(2) . . . . ?
O1 Fe1 O4 C24 -103.85(16) . . . . ?
O1 C1 C6 N1 -6.0(3) . . . . ?
O1 C1 C6 C5 178.2(2) . . . . ?
O1 C1 C2 C3 -178.5(2) . . . . ?
N3 Fe1 O4 C24 -10.97(17) . . . . ?
N3 Fe1 O1 C1 -150.31(15) . . . . ?
N3 N4 C19 C24 -3.6(3) . . . . ?
N3 N4 C19 C20 176.50(18) . . . . ?
N3 C18 C17 C16 177.14(19) . . . . ?
N4 N3 C18 C13 169.17(17) . . . . ?
N4 N3 C18 C17 -10.1(3) . . . . ?
N4 C19 C20 C21 -178.4(2) . . . . ?
N5 C25 C26 F1 64.9(2) . . . . ?
N2 Fe1 O4 C24 165.39(17) . . . . ?
N2 Fe1 O1 C1 27.28(15) . . . . ?
N2 N1 C6 C1 10.4(3) . . . . ?
N2 N1 C6 C5 -173.61(19) . . . . ?
N2 C7 C12 O2 2.1(3) . . . . ?
N2 C7 C12 C11 -178.31(18) . . . . ?
N2 C7 C8 C9 178.1(2) . . . . ?
N1 N2 C7 C12 -165.27(18) . . . . ?
N1 N2 C7 C8 14.0(3) . . . . ?
N1 C6 C5 C4 -174.6(2) . . . . ?
C24 C19 C20 C21 1.7(3) . . . . ?
C24 C23 C22 C21 0.0(3) . . . . ?
C7 N2 N1 C6 -178.97(17) . . . . ?
C7 C12 C11 C10 -0.3(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C1 C6 C5 C4 1.7(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C6 C1 C2 C3 3.7(3) . . . . ?
C6 C5 C4 C3 1.3(4) . . . . ?
C13 C18 C17 C16 -2.0(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C18 N3 N4 C19 -178.28(17) . . . . ?
C18 C13 C14 C15 -1.5(3) . . . . ?
C18 C17 C16 C15 -0.3(3) . . . . ?
C14 C13 C18 N3 -176.33(18) . . . . ?
C14 C13 C18 C17 2.9(3) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C12 C7 C8 C9 -2.7(3) . . . . ?
C12 C11 C10 C9 -1.4(4) . . . . ?
C19 C24 C23 C22 0.7(3) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C23 C24 C19 N4 178.5(2) . . . . ?
C23 C24 C19 C20 -1.5(3) . . . . ?
C23 C22 C21 C20 0.0(3) . . . . ?
C8 C7 C12 O2 -177.24(19) . . . . ?
C8 C7 C12 C11 2.4(3) . . . . ?
C2 C1 C6 N1 171.6(2) . . . . ?
C2 C1 C6 C5 -4.2(3) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C11 C10 C9 C8 1.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_1_120K              
;
PROBLEM: D-H bond without acceptor O5--H5E.  
RESPONSE: The O5--O4 bond distance is beyond the range of classical 
hydrogen-bonding interaction. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_120K
_database_code_depnum_ccdc_archive 'CCDC 2386141'
loop_
_audit_author_name
_audit_author_address
'Fan Zixuan'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Fe N4 O4, H2 O, C2 H7 Cl N'
_chemical_formula_sum            'C26 H25 Cl Fe N5 O5'
_chemical_formula_weight         578.81
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1942(3)
_cell_length_b                   12.1461(3)
_cell_length_c                   12.1213(4)
_cell_angle_alpha                66.188(3)
_cell_angle_beta                 65.374(3)
_cell_angle_gamma                83.184(2)
_cell_volume                     1245.99(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2474
_cell_measurement_temperature    120
_cell_measurement_theta_max      72.6210
_cell_measurement_theta_min      4.4130
_shelx_estimated_absorpt_T_max   0.232
_shelx_estimated_absorpt_T_min   0.139
_exptl_absorpt_coefficient_mu    6.257
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11351
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.595
_diffrn_reflns_theta_min         4.362
_diffrn_ambient_temperature      120
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4714
_reflns_number_total             4886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0863P)²+1.1940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-H5E
 2.5 with sigma of 0.01
 H5D-H5B
 2.1 with sigma of 0.001
3.a Free rotating group:
 O5(H5D,H5E)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C23(H23), C15(H15), C20(H20), C8(H8), C22(H22), C21(H21),
 C5(H5), C16(H16), C2(H2), C11(H11), C3(H3), C10(H10), C9(H9), C4(H4)
3.d Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.66945(4) 0.37411(3) 0.74348(3) 0.01020(12) Uani 1 1 d . . . . .
O2 O 0.5452(2) 0.47320(17) 0.65350(19) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.83609(18) 0.42494(14) 0.56584(15) 0.0135(3) Uani 1 1 d . . . . .
O4 O 0.50951(19) 0.28154(15) 0.90233(17) 0.0186(4) Uani 1 1 d D . . . .
O1 O 0.81505(19) 0.33563(16) 0.81912(16) 0.0176(4) Uani 1 1 d . . . . .
O5 O 0.2799(2) 0.3645(2) 0.7503(2) 0.0306(5) Uani 1 1 d G . . . .
H5D H 0.341867 0.415893 0.680927 0.046 Uiso 1 1 d DG U . . .
H5E H 0.320279 0.338163 0.804126 0.046 Uiso 1 1 d DG U . . .
N3 N 0.6760(2) 0.22125(17) 0.69475(19) 0.0114(4) Uani 1 1 d . . . . .
N4 N 0.5905(2) 0.12708(17) 0.74863(19) 0.0133(4) Uani 1 1 d . . . . .
N5 N 0.1041(2) 0.34442(17) 0.63860(19) 0.0143(4) Uani 1 1 d . . . . .
H5A H 0.119815 0.407016 0.560003 0.018(7) Uiso 1 1 calc R . . . .
H5B H 0.160822 0.356858 0.674371 0.037(10) Uiso 1 1 calc DR . . . .
H5C H 0.009494 0.339194 0.694478 0.020(8) Uiso 1 1 calc R . . . .
N2 N 0.6435(2) 0.52713(19) 0.7936(2) 0.0176(4) Uani 1 1 d . . . . .
N1 N 0.6673(2) 0.5465(2) 0.8785(2) 0.0202(5) Uani 1 1 d . . . . .
C24 C 0.4310(3) 0.1860(2) 0.9366(2) 0.0140(5) Uani 1 1 d . . . . .
C7 C 0.5795(3) 0.6223(2) 0.7197(2) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.8132(3) 0.3612(2) 0.9161(2) 0.0150(5) Uani 1 1 d . . . . .
C6 C 0.7399(3) 0.4605(2) 0.9452(2) 0.0168(5) Uani 1 1 d . . . . .
C13 C 0.8759(2) 0.3440(2) 0.5114(2) 0.0119(4) Uani 1 1 d . . . . .
C18 C 0.7971(2) 0.2305(2) 0.5782(2) 0.0122(4) Uani 1 1 d . . . . .
C17 C 0.8422(3) 0.1395(2) 0.5299(2) 0.0157(5) Uani 1 1 d . . . . .
H17 H 0.790017 0.063293 0.576912 0.035(9) Uiso 1 1 calc R . . . .
C14 C 0.9953(3) 0.3643(2) 0.3918(2) 0.0147(5) Uani 1 1 d . . . . .
H14 H 1.047509 0.440555 0.343112 0.021(8) Uiso 1 1 calc R . . . .
C12 C 0.5336(3) 0.5870(2) 0.6440(2) 0.0207(5) Uani 1 1 d . . . . .
C19 C 0.4703(3) 0.1109(2) 0.8641(2) 0.0134(4) Uani 1 1 d . . . . .
C23 C 0.3016(3) 0.1545(2) 1.0514(2) 0.0190(5) Uani 1 1 d . . . . .
H23 H 0.272622 0.203965 1.100482 0.025(8) Uiso 1 1 calc R . . . .
C15 C 1.0379(3) 0.2742(2) 0.3438(2) 0.0169(5) Uani 1 1 d . . . . .
H15 H 1.119376 0.289357 0.262518 0.016(7) Uiso 1 1 calc R . . . .
C20 C 0.3815(3) 0.0063(2) 0.9119(2) 0.0165(5) Uani 1 1 d . . . . .
H20 H 0.408991 -0.044929 0.864921 0.016(7) Uiso 1 1 calc R . . . .
C8 C 0.5629(3) 0.7385(3) 0.7172(3) 0.0257(6) Uani 1 1 d . . . . .
H8 H 0.591632 0.760021 0.771370 0.038(10) Uiso 1 1 calc R . . . .
C25 C 0.1404(3) 0.2297(2) 0.6171(2) 0.0181(5) Uani 1 1 d . . . . .
H25A H 0.230217 0.243363 0.536514 0.022 Uiso 1 1 calc R U . . .
H25B H 0.061497 0.202617 0.604841 0.022 Uiso 1 1 calc R U . . .
C22 C 0.2157(3) 0.0531(2) 1.0945(2) 0.0208(5) Uani 1 1 d . . . . .
H22 H 0.128406 0.034379 1.171761 0.020(8) Uiso 1 1 calc R . . . .
C21 C 0.2564(3) -0.0223(2) 1.0249(3) 0.0207(5) Uani 1 1 d . . . . .
H21 H 0.198075 -0.092731 1.055632 0.028(9) Uiso 1 1 calc R . . . .
C5 C 0.7465(3) 0.4852(2) 1.0468(3) 0.0206(5) Uani 1 1 d . . . . .
H5 H 0.697537 0.551342 1.065505 0.021(8) Uiso 1 1 calc R . . . .
C16 C 0.9629(3) 0.1609(2) 0.4134(2) 0.0179(5) Uani 1 1 d . . . . .
H16 H 0.994935 0.099167 0.380505 0.015(7) Uiso 1 1 calc R . . . .
C2 C 0.8909(3) 0.2935(2) 0.9908(2) 0.0182(5) Uani 1 1 d . . . . .
H2 H 0.942059 0.227801 0.972788 0.031(9) Uiso 1 1 calc R . . . .
C11 C 0.4745(3) 0.6732(3) 0.5613(3) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.443732 0.651705 0.508243 0.026(8) Uiso 1 1 calc R . . . .
C3 C 0.8947(3) 0.3201(2) 1.0899(2) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.947835 0.272182 1.139124 0.034(9) Uiso 1 1 calc R . . . .
C10 C 0.4611(3) 0.7893(3) 0.5569(3) 0.0269(6) Uani 1 1 d . . . . .
H10 H 0.422116 0.847371 0.499901 0.035(9) Uiso 1 1 calc R . . . .
C9 C 0.5041(3) 0.8227(3) 0.6351(3) 0.0288(6) Uani 1 1 d . . . . .
H9 H 0.493127 0.902520 0.632066 0.024(8) Uiso 1 1 calc R . . . .
C4 C 0.8216(3) 0.4165(2) 1.1191(3) 0.0223(5) Uani 1 1 d . . . . .
H4 H 0.824180 0.433782 1.187959 0.028(9) Uiso 1 1 calc R . . . .
Cl1 Cl 0.19390(7) -0.00383(5) 0.71155(7) 0.02649(17) Uani 1 1 d . . . . .
C26 C 0.1607(3) 0.1343(2) 0.7345(3) 0.0241(6) Uani 1 1 d . . . . .
H26A H 0.072971 0.123696 0.815895 0.029 Uiso 1 1 calc R U . . .
H26B H 0.243395 0.159088 0.743768 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 1.9928(18) . ?
Fe1 O3 2.0076(16) . ?
Fe1 O4 1.9237(17) . ?
Fe1 O1 1.9712(17) . ?
Fe1 N3 2.1503(19) . ?
Fe1 N2 2.134(2) . ?
O2 C12 1.334(3) . ?
O3 C13 1.331(3) . ?
O4 C24 1.308(3) . ?
O1 C1 1.324(3) . ?
O5 H5D 0.8500 . ?
O5 H5E 0.8496 . ?
N3 N4 1.286(3) . ?
N3 C18 1.408(3) . ?
N4 C19 1.380(3) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N5 C25 1.495(3) . ?
N2 N1 1.261(3) . ?
N2 C7 1.428(3) . ?
N1 C6 1.387(3) . ?
C24 C19 1.427(3) . ?
C24 C23 1.408(3) . ?
C7 C12 1.403(4) . ?
C7 C8 1.391(4) . ?
C1 C6 1.431(4) . ?
C1 C2 1.402(3) . ?
C6 C5 1.409(4) . ?
C13 C18 1.421(3) . ?
C13 C14 1.399(3) . ?
C18 C17 1.398(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C12 C11 1.403(4) . ?
C19 C20 1.418(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.505(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.401(4) . ?
C21 H21 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.367(4) . ?
C16 H16 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.397(4) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
Cl1 C26 1.780(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
O2 Fe1 O3 88.05(7) . . ?
O2 Fe1 N3 97.71(8) . . ?
O2 Fe1 N2 78.23(8) . . ?
O3 Fe1 N3 78.53(7) . . ?
O3 Fe1 N2 104.20(7) . . ?
O4 Fe1 O2 94.44(8) . . ?
O4 Fe1 O3 161.99(7) . . ?
O4 Fe1 O1 96.79(8) . . ?
O4 Fe1 N3 83.46(7) . . ?
O4 Fe1 N2 93.76(8) . . ?
O1 Fe1 O2 158.99(8) . . ?
O1 Fe1 O3 86.74(7) . . ?
O1 Fe1 N3 101.16(7) . . ?
O1 Fe1 N2 83.36(8) . . ?
N2 Fe1 N3 174.93(8) . . ?
C12 O2 Fe1 115.99(16) . . ?
C13 O3 Fe1 116.51(14) . . ?
C24 O4 Fe1 133.29(16) . . ?
C1 O1 Fe1 127.08(16) . . ?
H5D O5 H5E 104.5 . . ?
N4 N3 Fe1 132.79(16) . . ?
N4 N3 C18 115.34(19) . . ?
C18 N3 Fe1 111.85(14) . . ?
N3 N4 C19 118.8(2) . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C25 N5 H5A 109.5 . . ?
C25 N5 H5B 109.5 . . ?
C25 N5 H5C 109.5 . . ?
N1 N2 Fe1 132.64(18) . . ?
N1 N2 C7 115.3(2) . . ?
C7 N2 Fe1 111.97(17) . . ?
N2 N1 C6 117.1(2) . . ?
O4 C24 C19 123.3(2) . . ?
O4 C24 C23 118.8(2) . . ?
C23 C24 C19 117.8(2) . . ?
C12 C7 N2 112.1(2) . . ?
C8 C7 N2 126.5(2) . . ?
C8 C7 C12 121.4(2) . . ?
O1 C1 C6 122.6(2) . . ?
O1 C1 C2 120.0(2) . . ?
C2 C1 C6 117.3(2) . . ?
N1 C6 C1 128.2(2) . . ?
N1 C6 C5 111.9(2) . . ?
C5 C6 C1 119.7(2) . . ?
O3 C13 C18 119.3(2) . . ?
O3 C13 C14 122.7(2) . . ?
C14 C13 C18 117.9(2) . . ?
N3 C18 C13 113.2(2) . . ?
C17 C18 N3 125.6(2) . . ?
C17 C18 C13 121.1(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
O2 C12 C7 119.6(2) . . ?
O2 C12 C11 122.0(3) . . ?
C7 C12 C11 118.4(3) . . ?
N4 C19 C24 126.9(2) . . ?
N4 C19 C20 113.8(2) . . ?
C20 C19 C24 119.3(2) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.6(2) . . ?
C22 C23 H23 119.2 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(2) . . ?
C16 C15 H15 119.5 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.4 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
N5 C25 H25A 109.8 . . ?
N5 C25 H25B 109.8 . . ?
N5 C25 C26 109.6(2) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C20 C21 C22 119.5(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 121.1(3) . . ?
C9 C10 H10 119.5 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C25 C26 Cl1 109.04(19) . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
Cl1 C26 H26A 109.9 . . ?
Cl1 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?

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
O5 H5D O2 0.85 2.12 2.718(3) 127.5 . yes
N5 H5A O3 0.91 1.96 2.811(2) 155.7 2_666 yes
N5 H5B O5 0.91 1.83 2.738(3) 173.7 . yes
N5 H5C O1 0.91 1.92 2.827(3) 175.0 1_455 yes
C26 H26B O5 0.99 2.60 3.281(3) 125.7 . 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 O2 C12 C7 -13.9(3) . . . . ?
Fe1 O2 C12 C11 167.0(2) . . . . ?
Fe1 O3 C13 C18 2.1(3) . . . . ?
Fe1 O3 C13 C14 -176.15(17) . . . . ?
Fe1 O4 C24 C19 13.7(4) . . . . ?
Fe1 O4 C24 C23 -166.87(17) . . . . ?
Fe1 O1 C1 C6 -26.4(3) . . . . ?
Fe1 O1 C1 C2 156.83(18) . . . . ?
Fe1 N3 N4 C19 -2.9(3) . . . . ?
Fe1 N3 C18 C13 -7.5(2) . . . . ?
Fe1 N3 C18 C17 171.21(19) . . . . ?
Fe1 N2 N1 C6 8.9(3) . . . . ?
Fe1 N2 C7 C12 7.1(3) . . . . ?
Fe1 N2 C7 C8 -172.1(2) . . . . ?
O2 C12 C11 C10 178.4(2) . . . . ?
O3 C13 C18 N3 4.0(3) . . . . ?
O3 C13 C18 C17 -174.8(2) . . . . ?
O3 C13 C14 C15 175.6(2) . . . . ?
O4 C24 C19 N4 -1.7(4) . . . . ?
O4 C24 C19 C20 177.3(2) . . . . ?
O4 C24 C23 C22 -178.5(2) . . . . ?
O1 C1 C6 N1 -3.1(4) . . . . ?
O1 C1 C6 C5 -177.7(2) . . . . ?
O1 C1 C2 C3 178.0(2) . . . . ?
N3 N4 C19 C24 -3.0(3) . . . . ?
N3 N4 C19 C20 178.0(2) . . . . ?
N3 C18 C17 C16 179.6(2) . . . . ?
N4 N3 C18 C13 170.77(19) . . . . ?
N4 N3 C18 C17 -10.5(3) . . . . ?
N4 C19 C20 C21 -179.1(2) . . . . ?
N5 C25 C26 Cl1 176.78(17) . . . . ?
N2 N1 C6 C1 11.4(4) . . . . ?
N2 N1 C6 C5 -173.6(2) . . . . ?
N2 C7 C12 O2 3.8(3) . . . . ?
N2 C7 C12 C11 -177.1(2) . . . . ?
N2 C7 C8 C9 177.0(3) . . . . ?
N1 N2 C7 C12 -169.8(2) . . . . ?
N1 N2 C7 C8 11.0(4) . . . . ?
N1 C6 C5 C4 -175.5(2) . . . . ?
C24 C19 C20 C21 1.7(4) . . . . ?
C24 C23 C22 C21 0.7(4) . . . . ?
C7 N2 N1 C6 -175.0(2) . . . . ?
C7 C12 C11 C10 -0.8(4) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C6 C5 C4 C3 0.7(4) . . . . ?
C13 C18 C17 C16 -1.8(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C18 N3 N4 C19 179.23(18) . . . . ?
C18 C13 C14 C15 -2.6(3) . . . . ?
C18 C17 C16 C15 -0.9(4) . . . . ?
C14 C13 C18 N3 -177.69(19) . . . . ?
C14 C13 C18 C17 3.5(3) . . . . ?
C14 C15 C16 C17 1.7(4) . . . . ?
C12 C7 C8 C9 -2.1(4) . . . . ?
C12 C11 C10 C9 -0.7(4) . . . . ?
C19 C24 C23 C22 1.0(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C23 C24 C19 N4 178.8(2) . . . . ?
C23 C24 C19 C20 -2.1(3) . . . . ?
C23 C22 C21 C20 -1.2(4) . . . . ?
C8 C7 C12 O2 -176.9(2) . . . . ?
C8 C7 C12 C11 2.2(4) . . . . ?
C2 C1 C6 N1 173.8(2) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C11 C10 C9 C8 0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_295k
_database_code_depnum_ccdc_archive 'CCDC 2390175'
loop_
_audit_author_name
_audit_author_address
'Fan Zixuan'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_audit_creation_date             2024-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Fe N4 O4, C2 H7 Cl N, H2 O'
_chemical_formula_sum            'C26 H25 Cl Fe N5 O5'
_chemical_formula_weight         578.81
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.306(2)
_cell_length_b                   12.235(3)
_cell_length_c                   12.191(3)
_cell_angle_alpha                66.110(7)
_cell_angle_beta                 65.439(8)
_cell_angle_gamma                82.870(7)
_cell_volume                     1276.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.1020 after correction.
The Ratio of minimum to maximum transmission is 0.3527.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.1146
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19889
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.221
_diffrn_reflns_theta_max         25.221
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      295.00
_diffrn_detector                 'Bruker PHOTON II-70 CMOS detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2935
_reflns_number_total             4566
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'APEX4 v2021.4-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.064
_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)+(0.0823P)²+0.7856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 O4, C24
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 N1, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: O5(0.75) H5D(0.75) H5E(0.75) O5A(0.25) H5AA(0.25) H5AB(0.25)
4.a Riding coordinates:
 O5(H5D,H5E), O5A(H5AA,H5AB)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C2(H2), C3(H3), C5(H5), C4(H4), C16(H16),
 C23(H23), C20(H20), C11(H11), C8(H8), C22(H22), C21(H21), C9(H9), C10(H10)
4.d Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.67071(7) 0.37659(6) 0.74138(7) 0.0390(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1883(2) 0.00231(14) 0.7109(2) 0.0927(6) Uani 1 1 d . . . . .
O3 O 0.8361(3) 0.4248(3) 0.5651(3) 0.0429(8) Uani 1 1 d . . . . .
O1 O 0.8140(3) 0.3353(3) 0.8171(3) 0.0471(9) Uani 1 1 d . . . . .
N3 N 0.6775(4) 0.2244(3) 0.6937(4) 0.0371(9) Uani 1 1 d . . . . .
O2 O 0.5497(4) 0.4780(4) 0.6520(4) 0.0619(10) Uani 1 1 d . . . . .
O4 O 0.5124(4) 0.2868(3) 0.8977(4) 0.0601(10) Uani 1 1 d . U . . .
N2 N 0.6452(4) 0.5276(4) 0.7941(4) 0.0473(10) Uani 1 1 d . . . . .
N1 N 0.6698(4) 0.5458(4) 0.8764(4) 0.0525(11) Uani 1 1 d . U . . .
N4 N 0.5922(4) 0.1322(3) 0.7464(4) 0.0439(10) Uani 1 1 d . . . . .
C1 C 0.8131(5) 0.3607(4) 0.9135(5) 0.0428(12) Uani 1 1 d . . . . .
C13 C 0.8747(5) 0.3446(4) 0.5121(5) 0.0383(11) Uani 1 1 d . . . . .
C18 C 0.7972(5) 0.2322(4) 0.5776(5) 0.0383(11) Uani 1 1 d . . . . .
C6 C 0.7421(5) 0.4587(4) 0.9432(5) 0.0438(11) Uani 1 1 d . U . . .
C14 C 0.9916(5) 0.3614(4) 0.3948(5) 0.0469(13) Uani 1 1 d . . . . .
H14 H 1.042789 0.434956 0.347524 0.056 Uiso 1 1 calc R U . . .
C15 C 1.0343(6) 0.2735(5) 0.3459(5) 0.0537(14) Uani 1 1 d . . . . .
H15 H 1.113513 0.287657 0.267319 0.064 Uiso 1 1 calc R U . . .
C12 C 0.5341(5) 0.5894(5) 0.6472(5) 0.0525(14) Uani 1 1 d . . . . .
C24 C 0.4354(5) 0.1925(4) 0.9315(5) 0.0479(13) Uani 1 1 d . U . . .
C19 C 0.4719(5) 0.1177(4) 0.8618(5) 0.0423(12) Uani 1 1 d . . . . .
C17 C 0.8402(5) 0.1417(4) 0.5310(5) 0.0484(13) Uani 1 1 d . . . . .
H17 H 0.790068 0.067724 0.577536 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8886(6) 0.2914(5) 0.9880(5) 0.0557(14) Uani 1 1 d . . . . .
H2 H 0.935736 0.226322 0.971267 0.067 Uiso 1 1 calc R U . . .
O5 O 0.2807(7) 0.3663(6) 0.7491(7) 0.0739(18) Uani 0.75 1 d . . P A 1
H5D H 0.363785 0.394224 0.726015 0.111 Uiso 0.75 1 d R U P A 1
H5E H 0.240165 0.349934 0.830915 0.111 Uiso 0.75 1 d R U P A 1
C3 C 0.8946(6) 0.3171(5) 1.0848(6) 0.0611(15) Uani 1 1 d . . . . .
H3 H 0.946183 0.269708 1.132592 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5789(5) 0.6240(5) 0.7217(5) 0.0485(13) Uani 1 1 d . . . . .
C5 C 0.7513(6) 0.4826(5) 1.0426(5) 0.0543(14) Uani 1 1 d . . . . .
H5 H 0.705901 0.547733 1.060364 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8241(6) 0.4138(5) 1.1129(5) 0.0625(16) Uani 1 1 d . . . . .
H4 H 0.827561 0.430365 1.179737 0.075 Uiso 1 1 calc R U . . .
C16 C 0.9584(6) 0.1629(5) 0.4146(5) 0.0551(14) Uani 1 1 d . . . . .
H16 H 0.987465 0.103173 0.381979 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3079(6) 0.1614(5) 1.0455(6) 0.0592(15) Uani 1 1 d . . . . .
H23 H 0.280186 0.209236 1.093665 0.071 Uiso 1 1 calc R U . . .
C20 C 0.3853(6) 0.0144(5) 0.9094(6) 0.0560(14) Uani 1 1 d . . . . .
H20 H 0.412210 -0.036652 0.865113 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4710(6) 0.6756(6) 0.5683(6) 0.0684(17) Uani 1 1 d . . . . .
H11 H 0.440914 0.655760 0.516230 0.082 Uiso 1 1 calc R U . . .
C8 C 0.5589(6) 0.7353(5) 0.7248(6) 0.0667(17) Uani 1 1 d . . . . .
H8 H 0.586042 0.754614 0.778857 0.080 Uiso 1 1 calc R U . . .
C25 C 0.1444(7) 0.2350(5) 0.6158(6) 0.0614(16) Uani 1 1 d . . . . .
H25A H 0.236581 0.247865 0.542694 0.074 Uiso 1 1 calc R U . . .
H25B H 0.074312 0.212379 0.593739 0.074 Uiso 1 1 calc R U . . .
C22 C 0.2241(6) 0.0628(6) 1.0870(6) 0.0666(17) Uani 1 1 d . . . . .
H22 H 0.139593 0.045369 1.161934 0.080 Uiso 1 1 calc R U . . .
C21 C 0.2624(6) -0.0112(5) 1.0199(6) 0.0650(17) Uani 1 1 d . . . . .
H21 H 0.204626 -0.078583 1.049804 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4974(7) 0.8192(6) 0.6459(8) 0.084(2) Uani 1 1 d . . . . .
H9 H 0.485468 0.896132 0.645115 0.101 Uiso 1 1 calc R U . . .
C10 C 0.4538(7) 0.7883(6) 0.5684(7) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.412530 0.844853 0.515789 0.095 Uiso 1 1 calc R U . . .
C26 C 0.1513(9) 0.1369(6) 0.7357(8) 0.092(2) Uani 1 1 d . . . . .
H26A H 0.060876 0.127210 0.809958 0.110 Uiso 1 1 calc R U . . .
H26B H 0.225452 0.157277 0.754649 0.110 Uiso 1 1 calc R U . . .
O5A O 0.314(2) 0.4273(19) 0.655(3) 0.095(7) Uani 0.25 1 d . . P B 2
H5AA H 0.377457 0.457213 0.663649 0.143 Uiso 0.25 1 d R U P B 2
H5AB H 0.285507 0.486953 0.605079 0.143 Uiso 0.25 1 d R U P B 2
N5 N 0.1045(4) 0.3468(3) 0.6387(4) 0.0462(10) Uani 1 1 d . . . . .
H5A H 0.112910 0.407193 0.563738 0.055 Uiso 1 1 calc R U . . .
H5B H 0.162139 0.362090 0.669173 0.055 Uiso 1 1 calc R U . . .
H5C H 0.014569 0.338373 0.697080 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.012(3) . ?
Fe1 O1 1.964(3) . ?
Fe1 N3 2.149(4) . ?
Fe1 O2 1.983(4) . ?
Fe1 O4 1.914(4) . ?
Fe1 N2 2.144(4) . ?
Cl1 C26 1.761(7) . ?
O3 C13 1.320(6) . ?
O1 C1 1.328(6) . ?
N3 N4 1.284(5) . ?
N3 C18 1.416(6) . ?
O2 C12 1.332(7) . ?
O4 C24 1.304(6) . ?
N2 N1 1.236(6) . ?
N2 C7 1.447(6) . ?
N1 C6 1.399(6) . ?
N4 C19 1.396(6) . ?
C1 C6 1.421(7) . ?
C1 C2 1.396(7) . ?
C13 C18 1.420(6) . ?
C13 C14 1.389(7) . ?
C18 C17 1.387(7) . ?
C6 C5 1.397(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(7) . ?
C12 C7 1.388(7) . ?
C12 C11 1.410(7) . ?
C24 C19 1.408(7) . ?
C24 C23 1.408(7) . ?
C19 C20 1.409(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(8) . ?
O5 H5D 0.8502 . ?
O5 H5E 0.8501 . ?
C3 H3 0.9300 . ?
C3 C4 1.399(8) . ?
C7 C8 1.365(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.341(7) . ?
C4 H4 0.9300 . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.364(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.369(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.492(8) . ?
C25 N5 1.482(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.374(8) . ?
C21 H21 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.387(10) . ?
C10 H10 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O5A H5AA 0.8499 . ?
O5A H5AB 0.8500 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?

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
O3 Fe1 N3 78.14(13) . . ?
O3 Fe1 N2 105.23(14) . . ?
O1 Fe1 O3 86.62(14) . . ?
O1 Fe1 N3 100.19(14) . . ?
O1 Fe1 O2 158.68(15) . . ?
O1 Fe1 N2 83.46(15) . . ?
O2 Fe1 O3 88.29(15) . . ?
O2 Fe1 N3 98.99(15) . . ?
O2 Fe1 N2 77.94(16) . . ?
O4 Fe1 O3 161.68(14) . . ?
O4 Fe1 O1 96.90(16) . . ?
O4 Fe1 N3 83.54(15) . . ?
O4 Fe1 O2 94.41(17) . . ?
O4 Fe1 N2 93.04(15) . . ?
N2 Fe1 N3 175.26(14) . . ?
C13 O3 Fe1 116.8(3) . . ?
C1 O1 Fe1 126.9(3) . . ?
N4 N3 Fe1 132.7(3) . . ?
N4 N3 C18 114.9(4) . . ?
C18 N3 Fe1 112.3(3) . . ?
C12 O2 Fe1 116.8(3) . . ?
C24 O4 Fe1 133.2(4) . . ?
N1 N2 Fe1 133.0(4) . . ?
N1 N2 C7 115.0(4) . . ?
C7 N2 Fe1 111.9(3) . . ?
N2 N1 C6 117.2(5) . . ?
N3 N4 C19 118.4(4) . . ?
O1 C1 C6 123.2(4) . . ?
O1 C1 C2 119.6(5) . . ?
C2 C1 C6 117.2(5) . . ?
O3 C13 C18 119.9(4) . . ?
O3 C13 C14 123.7(4) . . ?
C14 C13 C18 116.3(4) . . ?
N3 C18 C13 112.5(4) . . ?
C17 C18 N3 125.5(4) . . ?
C17 C18 C13 122.0(5) . . ?
N1 C6 C1 127.8(5) . . ?
C5 C6 N1 112.3(5) . . ?
C5 C6 C1 119.7(5) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(5) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
O2 C12 C7 120.5(5) . . ?
O2 C12 C11 121.8(5) . . ?
C7 C12 C11 117.7(6) . . ?
O4 C24 C19 124.2(5) . . ?
O4 C24 C23 118.8(5) . . ?
C23 C24 C19 117.0(5) . . ?
N4 C19 C24 126.5(4) . . ?
N4 C19 C20 113.3(5) . . ?
C24 C19 C20 120.1(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.1(5) . . ?
C16 C17 H17 120.4 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 H2 119.3 . . ?
H5D O5 H5E 104.5 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C12 C7 N2 111.3(5) . . ?
C8 C7 N2 126.2(5) . . ?
C8 C7 C12 122.5(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.5(6) . . ?
C22 C23 H23 119.3 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(6) . . ?
C10 C11 H11 120.0 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(6) . . ?
C9 C8 H8 120.5 . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
N5 C25 H25A 109.7 . . ?
N5 C25 H25B 109.7 . . ?
N5 C25 C26 110.0(5) . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 121.1(6) . . ?
C21 C22 H22 119.5 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(6) . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
Cl1 C26 H26A 109.7 . . ?
Cl1 C26 H26B 109.7 . . ?
C25 C26 Cl1 109.7(5) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
H5AA O5A H5AB 104.5 . . ?
C25 N5 H5A 109.5 . . ?
C25 N5 H5B 109.5 . . ?
C25 N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?

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
O5 H5D O2 0.85 1.96 2.802(7) 171.5 . yes
C26 H26B O5 0.97 2.66 3.341(10) 127.9 . yes
O5A H5AA O2 0.85 1.76 2.564(18) 156.1 . yes
O5A H5AB O3 0.85 2.66 3.42(2) 149.9 2_666 yes
N5 H5A O3 0.89 1.98 2.810(5) 153.7 2_666 yes
N5 H5B O5 0.89 1.87 2.750(7) 170.3 . yes
N5 H5B O5A 0.89 1.76 2.590(18) 154.7 . yes
N5 H5C O1 0.89 1.97 2.856(5) 174.7 1_455 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 O3 C13 C18 2.0(5) . . . . ?
Fe1 O3 C13 C14 -176.2(3) . . . . ?
Fe1 O1 C1 C6 -25.4(6) . . . . ?
Fe1 O1 C1 C2 156.7(4) . . . . ?
Fe1 N3 N4 C19 -3.8(6) . . . . ?
Fe1 N3 C18 C13 -7.0(4) . . . . ?
Fe1 N3 C18 C17 171.5(4) . . . . ?
Fe1 O2 C12 C7 -11.3(6) . . . . ?
Fe1 O2 C12 C11 169.3(4) . . . . ?
Fe1 O4 C24 C19 12.8(8) . . . . ?
Fe1 O4 C24 C23 -167.8(4) . . . . ?
Fe1 N2 N1 C6 7.7(7) . . . . ?
Fe1 N2 C7 C12 6.7(5) . . . . ?
Fe1 N2 C7 C8 -174.2(5) . . . . ?
O3 C13 C18 N3 3.6(6) . . . . ?
O3 C13 C18 C17 -174.9(4) . . . . ?
O3 C13 C14 C15 176.0(4) . . . . ?
O1 C1 C6 N1 -3.4(8) . . . . ?
O1 C1 C6 C5 -177.2(4) . . . . ?
O1 C1 C2 C3 177.6(5) . . . . ?
N3 N4 C19 C24 -2.7(7) . . . . ?
N3 N4 C19 C20 179.1(4) . . . . ?
N3 C18 C17 C16 179.0(4) . . . . ?
O2 C12 C7 N2 2.3(7) . . . . ?
O2 C12 C7 C8 -176.8(5) . . . . ?
O2 C12 C11 C10 178.5(5) . . . . ?
O4 C24 C19 N4 -1.1(8) . . . . ?
O4 C24 C19 C20 177.0(5) . . . . ?
O4 C24 C23 C22 -179.0(5) . . . . ?
N2 N1 C6 C1 11.8(7) . . . . ?
N2 N1 C6 C5 -174.0(4) . . . . ?
N2 C7 C8 C9 178.0(5) . . . . ?
N1 N2 C7 C12 -170.4(4) . . . . ?
N1 N2 C7 C8 8.7(7) . . . . ?
N1 C6 C5 C4 -175.9(5) . . . . ?
N4 N3 C18 C13 170.3(4) . . . . ?
N4 N3 C18 C17 -11.3(6) . . . . ?
N4 C19 C20 C21 -178.7(5) . . . . ?
C1 C6 C5 C4 -1.1(8) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C13 C18 C17 C16 -2.8(7) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C18 N3 N4 C19 179.6(4) . . . . ?
C18 C13 C14 C15 -2.3(7) . . . . ?
C18 C17 C16 C15 0.8(8) . . . . ?
C6 C1 C2 C3 -0.4(8) . . . . ?
C6 C5 C4 C3 1.1(9) . . . . ?
C14 C13 C18 N3 -178.0(4) . . . . ?
C14 C13 C18 C17 3.5(7) . . . . ?
C14 C15 C16 C17 0.4(8) . . . . ?
C12 C7 C8 C9 -3.1(9) . . . . ?
C12 C11 C10 C9 -0.3(10) . . . . ?
C24 C19 C20 C21 2.9(8) . . . . ?
C24 C23 C22 C21 1.1(9) . . . . ?
C19 C24 C23 C22 0.5(8) . . . . ?
C19 C20 C21 C22 -1.4(9) . . . . ?
C2 C1 C6 N1 174.6(5) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C7 N2 N1 C6 -176.0(4) . . . . ?
C7 C12 C11 C10 -0.9(8) . . . . ?
C7 C8 C9 C10 1.8(10) . . . . ?
C23 C24 C19 N4 179.5(4) . . . . ?
C23 C24 C19 C20 -2.4(7) . . . . ?
C23 C22 C21 C20 -0.6(9) . . . . ?
C11 C12 C7 N2 -178.3(4) . . . . ?
C11 C12 C7 C8 2.6(8) . . . . ?
C8 C9 C10 C11 -0.1(11) . . . . ?
N5 C25 C26 Cl1 176.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_2_295k              
;
PROBLEM: D-H bond without acceptor O5--H5E.  
RESPONSE: The O5--O4 bond distance is beyond the range of classical 
hydrogen-bonding interaction. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_300K
_database_code_depnum_ccdc_archive 'CCDC 2386140'
loop_
_audit_author_name
_audit_author_address
'Fan Zixuan'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_audit_creation_date             2024-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Fe N4 O4, C2 H7 F N, H2 O'
_chemical_formula_sum            'C26 H25 F Fe N5 O5'
_chemical_formula_weight         562.36
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3263(5)
_cell_length_b                   11.7230(6)
_cell_length_c                   12.4752(6)
_cell_angle_alpha                66.229(2)
_cell_angle_beta                 65.108(2)
_cell_angle_gamma                81.559(2)
_cell_volume                     1253.20(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    299.99
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.8636.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.143
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24099
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.946
_diffrn_ambient_temperature      299.99
_diffrn_detector                 'Bruker PHOTON II-70 CMOS detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4758
_reflns_number_total             5441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'APEX4 v2021.4-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+0.5460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: F1(0.85) O5(0.75) H5D(0.75) H5E(0.75) H26A(0.5) H26B(0.5)
 H26C(0.5) H26D(0.5) O5A(0.25) H5AA(0.25) H5AB(0.25) F1A(0.15)
2.a Riding coordinates:
 O5(H5D,H5E)
2.b Free rotating group:
 O5A(H5AA,H5AB)
2.c Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C26(H26C,H26D)
2.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C23(H23), C15(H15), C20(H20), C8(H8), C22(H22), C21(H21),
 C5(H5), C16(H16), C2(H2), C11(H11), C3(H3), C10(H10), C9(H9), C4(H4)
2.e Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.67830(2) 0.37907(2) 0.73771(2) 0.03046(9) Uani 1 1 d . . . . .
O2 O 0.55208(15) 0.48622(14) 0.65231(14) 0.0492(3) Uani 1 1 d . . . . .
O3 O 0.83953(13) 0.42415(11) 0.56399(12) 0.0372(3) Uani 1 1 d . . . . .
O4 O 0.52449(15) 0.28925(13) 0.89444(13) 0.0469(3) Uani 1 1 d . . . . .
O1 O 0.82630(13) 0.33961(11) 0.80723(12) 0.0356(3) Uani 1 1 d . . . . .
F1 F 0.0775(2) 0.07587(18) 0.81330(19) 0.0889(6) Uani 0.85 1 d . . P A 1
O5 O 0.2886(3) 0.3666(3) 0.7352(3) 0.0742(7) Uani 0.75 1 d . . P B 2
H5D H 0.374786 0.384621 0.681888 0.111 Uiso 0.75 1 d R U P B 2
H5E H 0.290206 0.355691 0.806248 0.111 Uiso 0.75 1 d R U P B 2
N3 N 0.67666(14) 0.21955(13) 0.69405(13) 0.0302(3) Uani 1 1 d . . . . .
N4 N 0.58953(16) 0.12592(13) 0.74889(14) 0.0343(3) Uani 1 1 d . . . . .
N5 N 0.11129(16) 0.33281(15) 0.63184(15) 0.0402(4) Uani 1 1 d . . . . .
H5A H 0.115706 0.398271 0.561689 0.048 Uiso 1 1 calc R U . . .
H5B H 0.170660 0.345786 0.661063 0.048 Uiso 1 1 calc R U . . .
H5C H 0.022532 0.322354 0.691224 0.048 Uiso 1 1 calc R U . . .
N2 N 0.64948(15) 0.53628(13) 0.79176(14) 0.0321(3) Uani 1 1 d . . . . .
N1 N 0.67333(16) 0.55137(14) 0.87686(14) 0.0355(3) Uani 1 1 d . . . . .
C24 C 0.44175(18) 0.19454(16) 0.93000(17) 0.0352(4) Uani 1 1 d . . . . .
C7 C 0.57914(19) 0.63450(17) 0.72599(18) 0.0381(4) Uani 1 1 d . . . . .
C1 C 0.82325(18) 0.36034(16) 0.90537(16) 0.0324(3) Uani 1 1 d . . . . .
C6 C 0.74800(18) 0.46061(16) 0.93992(16) 0.0334(4) Uani 1 1 d . . . . .
C13 C 0.87145(18) 0.33928(16) 0.51185(16) 0.0319(3) Uani 1 1 d . . . . .
C18 C 0.79184(18) 0.22514(16) 0.57883(16) 0.0316(3) Uani 1 1 d . . . . .
C17 C 0.8292(2) 0.13005(18) 0.53182(19) 0.0420(4) Uani 1 1 d . . . . .
H17 H 0.778544 0.054274 0.578528 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9841(2) 0.35684(19) 0.39302(18) 0.0404(4) Uani 1 1 d . . . . .
H14 H 1.036420 0.431776 0.345657 0.048 Uiso 1 1 calc R U . . .
C12 C 0.53214(19) 0.60136(19) 0.65170(19) 0.0422(4) Uani 1 1 d . . . . .
C19 C 0.47358(18) 0.11461(16) 0.86164(17) 0.0338(4) Uani 1 1 d . . . . .
C23 C 0.3152(2) 0.16955(19) 1.04096(19) 0.0444(4) Uani 1 1 d . . . . .
H23 H 0.290671 0.221932 1.085727 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0175(2) 0.2629(2) 0.34617(19) 0.0475(5) Uani 1 1 d . . . . .
H15 H 1.091795 0.275865 0.266864 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3817(2) 0.01080(17) 0.91146(19) 0.0421(4) Uani 1 1 d . . . . .
H20 H 0.404560 -0.043519 0.868965 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5585(3) 0.7529(2) 0.7302(2) 0.0560(6) Uani 1 1 d . . . . .
H8 H 0.588442 0.772396 0.781639 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1532(2) 0.2188(2) 0.6009(2) 0.0493(5) Uani 1 1 d . . . . .
H25A H 0.233793 0.239463 0.518864 0.059 Uiso 1 1 calc R U . . .
H25B H 0.074386 0.190760 0.593767 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2267(2) 0.0693(2) 1.0848(2) 0.0488(5) Uani 1 1 d . . . . .
H22 H 0.143402 0.055144 1.158441 0.059 Uiso 1 1 calc R U . . .
C21 C 0.2602(2) -0.01158(19) 1.0203(2) 0.0503(5) Uani 1 1 d . . . . .
H21 H 0.200540 -0.079816 1.051148 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7528(2) 0.4786(2) 1.04334(19) 0.0452(4) Uani 1 1 d . . . . .
H5 H 0.703083 0.543891 1.065938 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9419(2) 0.1493(2) 0.4155(2) 0.0504(5) Uani 1 1 d . . . . .
H16 H 0.967462 0.086465 0.383348 0.060 Uiso 1 1 calc R U . . .
C2 C 0.9026(2) 0.28579(19) 0.9749(2) 0.0452(5) Uani 1 1 d . . . . .
H2 H 0.955383 0.221466 0.952483 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4647(2) 0.6922(2) 0.5793(2) 0.0593(6) Uani 1 1 d . . . . .
H11 H 0.432623 0.673278 0.528833 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9038(3) 0.3061(2) 1.0759(2) 0.0548(5) Uani 1 1 d . . . . .
H3 H 0.955829 0.254239 1.121464 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4462(3) 0.8094(3) 0.5831(3) 0.0715(8) Uani 1 1 d . . . . .
H10 H 0.401202 0.868837 0.535011 0.086 Uiso 1 1 calc R U . . .
C9 C 0.4932(3) 0.8410(2) 0.6573(3) 0.0726(8) Uani 1 1 d . . . . .
H9 H 0.480730 0.921018 0.657727 0.087 Uiso 1 1 calc R U . . .
C4 C 0.8282(3) 0.4031(2) 1.1109(2) 0.0549(6) Uani 1 1 d . . . . .
H4 H 0.829453 0.415939 1.179357 0.066 Uiso 1 1 calc R U . . .
C26 C 0.1924(3) 0.1155(2) 0.7000(3) 0.0615(6) Uani 1 1 d . . . . .
H26A H 0.228180 0.046617 0.672137 0.074 Uiso 0.5 1 calc R U P A 1
H26B H 0.267794 0.144510 0.710754 0.074 Uiso 0.5 1 calc R U P A 1
H26C H 0.290793 0.128392 0.683565 0.074 Uiso 0.5 1 calc R U P A 2
H26D H 0.132546 0.118046 0.783274 0.074 Uiso 0.5 1 calc R U P A 2
O5A O 0.3291(7) 0.4259(8) 0.6284(7) 0.0645(18) Uani 0.25 1 d G . P C 1
H5AA H 0.386650 0.443915 0.652289 0.097 Uiso 0.25 1 d G U P C 1
H5AB H 0.373629 0.448146 0.547979 0.097 Uiso 0.25 1 d G U P C 1
F1A F 0.179(2) 0.0155(13) 0.702(2) 0.170(8) Uani 0.15 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.0052(13) . ?
Fe1 O3 2.0114(13) . ?
Fe1 O4 1.9160(13) . ?
Fe1 O1 1.9715(12) . ?
Fe1 N3 2.1522(14) . ?
Fe1 N2 2.1475(14) . ?
O2 C12 1.333(3) . ?
O3 C13 1.329(2) . ?
O4 C24 1.312(2) . ?
O1 C1 1.328(2) . ?
F1 C26 1.357(3) . ?
O5 H5D 0.8499 . ?
O5 H5E 0.8500 . ?
N3 N4 1.284(2) . ?
N3 C18 1.412(2) . ?
N4 C19 1.381(2) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N5 C25 1.493(3) . ?
N2 N1 1.266(2) . ?
N2 C7 1.422(2) . ?
N1 C6 1.393(2) . ?
C24 C19 1.425(3) . ?
C24 C23 1.404(3) . ?
C7 C12 1.403(3) . ?
C7 C8 1.392(3) . ?
C1 C6 1.425(2) . ?
C1 C2 1.401(2) . ?
C6 C5 1.410(3) . ?
C13 C18 1.417(2) . ?
C13 C14 1.402(2) . ?
C18 C17 1.395(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C12 C11 1.404(3) . ?
C19 C20 1.415(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.375(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.493(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.397(3) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.360(3) . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.392(4) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 F1A 1.190(15) . ?
O5A H5AA 0.8500 . ?
O5A H5AB 0.8501 . ?

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
O2 Fe1 O3 88.20(6) . . ?
O2 Fe1 N3 97.44(6) . . ?
O2 Fe1 N2 78.06(6) . . ?
O3 Fe1 N3 78.58(5) . . ?
O3 Fe1 N2 107.20(5) . . ?
O4 Fe1 O2 95.16(7) . . ?
O4 Fe1 O3 161.91(5) . . ?
O4 Fe1 O1 96.50(6) . . ?
O4 Fe1 N3 83.36(5) . . ?
O4 Fe1 N2 90.87(5) . . ?
O1 Fe1 O2 157.41(6) . . ?
O1 Fe1 O3 86.69(5) . . ?
O1 Fe1 N3 103.08(5) . . ?
O1 Fe1 N2 82.47(5) . . ?
N2 Fe1 N3 172.38(5) . . ?
C12 O2 Fe1 116.42(12) . . ?
C13 O3 Fe1 116.41(11) . . ?
C24 O4 Fe1 133.21(12) . . ?
C1 O1 Fe1 127.41(10) . . ?
H5D O5 H5E 104.5 . . ?
N4 N3 Fe1 132.63(11) . . ?
N4 N3 C18 115.66(14) . . ?
C18 N3 Fe1 111.64(11) . . ?
N3 N4 C19 118.97(14) . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C25 N5 H5A 109.5 . . ?
C25 N5 H5B 109.5 . . ?
C25 N5 H5C 109.5 . . ?
N1 N2 Fe1 131.48(11) . . ?
N1 N2 C7 116.35(14) . . ?
C7 N2 Fe1 111.89(11) . . ?
N2 N1 C6 118.63(14) . . ?
O4 C24 C19 123.32(16) . . ?
O4 C24 C23 118.95(17) . . ?
C23 C24 C19 117.73(17) . . ?
C12 C7 N2 112.84(16) . . ?
C8 C7 N2 125.47(18) . . ?
C8 C7 C12 121.69(17) . . ?
O1 C1 C6 122.65(15) . . ?
O1 C1 C2 119.67(16) . . ?
C2 C1 C6 117.60(16) . . ?
N1 C6 C1 126.69(16) . . ?
N1 C6 C5 113.82(16) . . ?
C5 C6 C1 119.38(16) . . ?
O3 C13 C18 119.55(15) . . ?
O3 C13 C14 122.43(16) . . ?
C14 C13 C18 118.00(16) . . ?
N3 C18 C13 113.42(15) . . ?
C17 C18 N3 125.42(16) . . ?
C17 C18 C13 121.16(16) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.47(19) . . ?
C16 C17 H17 120.3 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.08(18) . . ?
C15 C14 H14 120.0 . . ?
O2 C12 C7 119.57(16) . . ?
O2 C12 C11 122.4(2) . . ?
C7 C12 C11 118.0(2) . . ?
N4 C19 C24 126.53(16) . . ?
N4 C19 C20 114.36(16) . . ?
C20 C19 C24 119.10(16) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.42(19) . . ?
C22 C23 H23 119.3 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.25(18) . . ?
C16 C15 H15 119.4 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.62(19) . . ?
C21 C20 H20 119.2 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
N5 C25 H25A 109.2 . . ?
N5 C25 H25B 109.2 . . ?
N5 C25 C26 112.16(19) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.90(19) . . ?
C21 C22 H22 119.6 . . ?
C20 C21 C22 119.16(19) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.73(19) . . ?
C4 C5 H5 119.1 . . ?
C17 C16 C15 119.94(19) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.17(18) . . ?
C3 C2 H2 119.4 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.17(19) . . ?
C4 C3 H3 119.4 . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C4 C3 118.92(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
F1 C26 C25 110.7(2) . . ?
F1 C26 H26A 109.5 . . ?
F1 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.1 . . ?
C25 C26 H26D 109.1 . . ?
H26A C26 H26B 108.1 . . ?
H26C C26 H26D 107.8 . . ?
F1A C26 C25 112.7(11) . . ?
F1A C26 H26C 109.1 . . ?
F1A C26 H26D 109.1 . . ?
H5AA O5A H5AB 104.5 . . ?

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
O5 H5D O2 0.85 2.15 2.832(3) 137.0 . yes
N5 H5A O3 0.89 2.01 2.848(2) 156.1 2_666 yes
N5 H5B O5 0.89 1.90 2.790(3) 176.0 . yes
N5 H5B O5A 0.89 1.82 2.618(6) 148.3 . yes
N5 H5C O1 0.89 1.97 2.847(2) 167.4 1_455 yes
O5A H5AA O2 0.85 1.85 2.667(6) 161.5 . 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 O2 C12 C7 -10.1(2) . . . . ?
Fe1 O2 C12 C11 170.16(16) . . . . ?
Fe1 O3 C13 C18 0.52(19) . . . . ?
Fe1 O3 C13 C14 -178.02(13) . . . . ?
Fe1 O4 C24 C19 16.1(3) . . . . ?
Fe1 O4 C24 C23 -163.99(14) . . . . ?
Fe1 O1 C1 C6 -29.4(2) . . . . ?
Fe1 O1 C1 C2 154.13(14) . . . . ?
Fe1 N3 N4 C19 -3.1(2) . . . . ?
Fe1 N3 C18 C13 -6.72(17) . . . . ?
Fe1 N3 C18 C17 172.62(14) . . . . ?
Fe1 N2 N1 C6 9.7(2) . . . . ?
Fe1 N2 C7 C12 6.14(19) . . . . ?
Fe1 N2 C7 C8 -172.89(17) . . . . ?
O2 C12 C11 C10 179.5(2) . . . . ?
O3 C13 C18 N3 4.4(2) . . . . ?
O3 C13 C18 C17 -174.95(15) . . . . ?
O3 C13 C14 C15 176.62(17) . . . . ?
O4 C24 C19 N4 -2.3(3) . . . . ?
O4 C24 C19 C20 176.55(17) . . . . ?
O4 C24 C23 C22 -177.99(19) . . . . ?
O1 C1 C6 N1 -2.4(3) . . . . ?
O1 C1 C6 C5 -178.34(17) . . . . ?
O1 C1 C2 C3 178.9(2) . . . . ?
N3 N4 C19 C24 -3.3(3) . . . . ?
N3 N4 C19 C20 177.78(15) . . . . ?
N3 C18 C17 C16 177.94(17) . . . . ?
N4 N3 C18 C13 170.49(14) . . . . ?
N4 N3 C18 C17 -10.2(2) . . . . ?
N4 C19 C20 C21 -178.16(18) . . . . ?
N5 C25 C26 F1 65.0(3) . . . . ?
N5 C25 C26 F1A 156.3(13) . . . . ?
N2 N1 C6 C1 11.5(3) . . . . ?
N2 N1 C6 C5 -172.38(16) . . . . ?
N2 C7 C12 O2 2.1(3) . . . . ?
N2 C7 C12 C11 -178.17(17) . . . . ?
N2 C7 C8 C9 177.4(2) . . . . ?
N1 N2 C7 C12 -168.46(16) . . . . ?
N1 N2 C7 C8 12.5(3) . . . . ?
N1 C6 C5 C4 -176.1(2) . . . . ?
C24 C19 C20 C21 2.8(3) . . . . ?
C24 C23 C22 C21 0.2(3) . . . . ?
C7 N2 N1 C6 -176.99(15) . . . . ?
C7 C12 C11 C10 -0.2(3) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
C6 C5 C4 C3 0.6(4) . . . . ?
C13 C18 C17 C16 -2.8(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C18 N3 N4 C19 -179.55(14) . . . . ?
C18 C13 C14 C15 -1.9(3) . . . . ?
C18 C17 C16 C15 0.1(3) . . . . ?
C14 C13 C18 N3 -176.98(14) . . . . ?
C14 C13 C18 C17 3.6(2) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C12 C7 C8 C9 -1.5(3) . . . . ?
C12 C11 C10 C9 0.2(4) . . . . ?
C19 C24 C23 C22 1.9(3) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C23 C24 C19 N4 177.74(17) . . . . ?
C23 C24 C19 C20 -3.4(3) . . . . ?
C23 C22 C21 C20 -0.9(3) . . . . ?
C8 C7 C12 O2 -178.86(19) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C2 C1 C6 N1 174.23(18) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C11 C10 C9 C8 -0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_1_300K              
;
PROBLEM: D-H bond without acceptor O5--H5E.  
RESPONSE: The O5--O4 bond distance is beyond the range of classical 
hydrogen-bonding interaction. 
;
# end Validation Reply Form
