# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Li
_database_code_depnum_ccdc_archive 'CCDC 2524360'
loop_
_audit_author_name
_audit_author_address
'FAN YIN'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2026-01-20 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_audit_creation_date             2026-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 Fe Li2 N18 O4, 4(H2 O)'
_chemical_formula_sum            'C14 H22 Fe Li2 N18 O8'
_chemical_formula_weight         640.22
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   13.9830(5)
_cell_length_b                   21.1145(11)
_cell_length_c                   8.9586(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2645.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2673
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3900
_cell_measurement_theta_min      4.1800
_shelx_estimated_absorpt_T_max   0.505
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    5.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4416
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.617
_diffrn_reflns_theta_min         6.230
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  98.00   0.50    0.20    --  108.03-107.00 111.00   76
  2  ω     50.00 109.00   0.50    0.20    --  108.03-125.00-180.00  118
  3  ω   -149.00 -83.00   0.50    0.20    -- -105.00 -74.00-163.00  132
  4  ω   -171.00-127.00   0.50    0.20    -- -105.00 -51.00 -20.00   88
  5  ω    -58.00 -33.00   0.50    0.20    -- -105.00  51.00 124.00   50
  6  ω    -69.00 -42.00   0.50    0.20    -- -105.00  61.00 150.00   54
  7  ω     -2.00  23.00   0.50    0.05    --  -46.40  19.00 -60.00   50
  8  ω     82.00 108.00   0.50    0.05    --   46.40  51.00 124.00   52
  9  ω     38.00  64.00   0.50    0.05    --   46.40  51.00 124.00   52
 10  ω     -9.00  20.00   0.50    0.05    --   46.40 -19.00 -30.00   58
 11  ω    -29.00  27.00   0.50    0.05    --   46.40 -19.00 -90.00  112
 12  ω    -13.00  23.00   0.50    0.05    --   46.40 -19.00-180.00   72
 13  ω     38.00  79.00   0.50    0.20    --  108.03 -74.00-163.00   82
 14  ω     45.00  71.00   0.50    0.20    --  108.03 -61.00-120.00   52
 15  ω     45.00  70.00   0.50    0.20    --  108.03 -61.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1226
_reflns_number_total             1341
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.071
_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)+(0.0688P)²+0.6368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Li1-H1A \\sim Li1-H1B
 with sigma of 0.02
3.a Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1)
;
_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 0.500000 0.250000 0.250000 0.01889(19) Uani 1 4 d S T P . .
N2 N 0.52500(10) 0.31600(7) 0.40115(17) 0.0236(3) Uani 1 1 d . . . . .
N5 N 0.62997(11) 0.37331(8) 0.52584(17) 0.0302(4) Uani 1 1 d . . . . .
N3 N 0.47755(11) 0.35414(8) 0.49333(18) 0.0288(4) Uani 1 1 d . . . . .
N1 N 0.63785(15) 0.250000 0.250000 0.0213(5) Uani 1 2 d S T P . .
N4 N 0.54030(11) 0.38820(8) 0.56827(18) 0.0315(4) Uani 1 1 d . . . . .
O2 O 0.68796(12) 0.56569(9) 0.5987(3) 0.0614(5) Uani 1 1 d G . . . .
H2A H 0.740807 0.585501 0.593999 0.092 Uiso 1 1 d G U . . .
H2B H 0.645858 0.593737 0.580781 0.092 Uiso 1 1 d G U . . .
C3 C 0.68609(12) 0.29120(8) 0.33670(17) 0.0236(4) Uani 1 1 d . . . . .
O1 O 0.61182(15) 0.48798(10) 0.8146(2) 0.0676(6) Uani 1 1 d G . . . .
H1A H 0.644968 0.515006 0.766920 0.101 Uiso 1 1 d DG U . . .
H1B H 0.642712 0.481924 0.895078 0.101 Uiso 1 1 d DG U . . .
C4 C 0.61813(11) 0.32874(8) 0.42315(19) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.78471(13) 0.29312(10) 0.3380(2) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.817200 0.322534 0.396291 0.038 Uiso 1 1 calc R U . . .
C1 C 0.83429(19) 0.250000 0.250000 0.0340(7) Uani 1 2 d S T P . .
H1 H 0.900796 0.250001 0.250000 0.041 Uiso 1 2 calc R U P . .
Li1 Li 0.500000 0.4452(3) 0.750000 0.0347(11) Uani 1 2 d DS T P . .


_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 N2 1.9742(15) . ?
Fe1 N2 1.9743(15) 6 ?
Fe1 N2 1.9743(15) 8_455 ?
Fe1 N2 1.9743(15) 3_655 ?
Fe1 N1 1.928(2) 6 ?
Fe1 N1 1.928(2) . ?
N2 N3 1.331(2) . ?
N2 C4 1.344(2) . ?
N5 N4 1.347(2) . ?
N5 C4 1.326(2) . ?
N3 N4 1.318(2) . ?
N1 C3 1.3472(19) . ?
N1 C3 1.3472(19) 8_455 ?
N4 Li1 2.102(3) . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8502 . ?
C3 C4 1.460(2) . ?
C3 C2 1.380(2) . ?
O1 H1A 0.8503 . ?
O1 H1B 0.8499 . ?
O1 Li1 1.896(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.389(2) . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 159.60(8) . 8_455 ?
N2 Fe1 N2 90.21(9) 8_455 6 ?
N2 Fe1 N2 93.39(9) . 6 ?
N2 Fe1 N2 90.21(9) . 3_655 ?
N2 Fe1 N2 159.60(8) 6 3_655 ?
N2 Fe1 N2 93.39(9) 8_455 3_655 ?
N1 Fe1 N2 100.20(4) 6 8_455 ?
N1 Fe1 N2 79.80(4) . . ?
N1 Fe1 N2 79.80(4) 6 3_655 ?
N1 Fe1 N2 79.80(4) . 8_455 ?
N1 Fe1 N2 100.20(4) 6 . ?
N1 Fe1 N2 79.80(4) 6 6 ?
N1 Fe1 N2 100.20(4) . 6 ?
N1 Fe1 N2 100.20(4) . 3_655 ?
N1 Fe1 N1 180.0 6 . ?
N3 N2 Fe1 139.86(12) . . ?
N3 N2 C4 105.71(14) . . ?
C4 N2 Fe1 114.42(12) . . ?
C4 N5 N4 104.19(14) . . ?
N4 N3 N2 108.32(14) . . ?
C3 N1 Fe1 120.05(11) . . ?
C3 N1 Fe1 120.05(11) 8_455 . ?
C3 N1 C3 119.9(2) 8_455 . ?
N5 N4 Li1 127.00(12) . . ?
N3 N4 N5 110.39(15) . . ?
N3 N4 Li1 121.90(13) . . ?
H2A O2 H2B 104.5 . . ?
N1 C3 C4 109.30(15) . . ?
N1 C3 C2 121.62(16) . . ?
C2 C3 C4 129.07(15) . . ?
H1A O1 H1B 104.5 . . ?
Li1 O1 H1A 128.0 . . ?
Li1 O1 H1B 127.3 . . ?
N2 C4 C3 116.37(15) . . ?
N5 C4 N2 111.39(15) . . ?
N5 C4 C3 132.21(15) . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.33(18) . . ?
C1 C2 H2 120.8 . . ?
C2 C1 C2 120.2(2) . 8_455 ?
C2 C1 H1 119.9 . . ?
C2 C1 H1 119.9 8_455 . ?
N4 Li1 N4 110.1(3) . 3_656 ?
O1 Li1 N4 104.91(8) 3_656 . ?
O1 Li1 N4 106.75(9) 3_656 3_656 ?
O1 Li1 N4 104.91(8) . 3_656 ?
O1 Li1 N4 106.75(9) . . ?
O1 Li1 O1 123.1(3) 3_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 N3 N4 179.76(15) . . . . ?
Fe1 N2 C4 N5 -179.94(12) . . . . ?
Fe1 N2 C4 C3 -1.7(2) . . . . ?
Fe1 N1 C3 C4 2.07(15) . . . . ?
Fe1 N1 C3 C2 -179.10(13) . . . . ?
N2 N3 N4 N5 0.4(2) . . . . ?
N2 N3 N4 Li1 -170.53(18) . . . . ?
N3 N2 C4 N5 0.1(2) . . . . ?
N3 N2 C4 C3 178.32(15) . . . . ?
N1 C3 C4 N2 -0.1(2) . . . . ?
N1 C3 C4 N5 177.61(17) . . . . ?
N1 C3 C2 C1 -1.7(3) . . . . ?
N4 N5 C4 N2 0.1(2) . . . . ?
N4 N5 C4 C3 -177.70(18) . . . . ?
C3 N1 C3 C4 -177.93(15) 8_455 . . . ?
C3 N1 C3 C2 0.90(13) 8_455 . . . ?
C3 C2 C1 C2 0.84(13) . . . 8_455 ?
C4 N2 N3 N4 -0.33(19) . . . . ?
C4 N5 N4 N3 -0.3(2) . . . . ?
C4 N5 N4 Li1 170.05(19) . . . . ?
C4 C3 C2 C1 176.83(15) . . . . ?
C2 C3 C4 N2 -178.83(18) . . . . ?
C2 C3 C4 N5 -1.1(3) . . . . ?

_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
;
####################################################################### 
# 
# 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_K
_database_code_depnum_ccdc_archive 'CCDC 2524362'
loop_
_audit_author_name
_audit_author_address
'FAN YIN'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2026-01-20 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_audit_creation_date             2026-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 Fe K2 N18 O2'
_chemical_formula_sum            'C16 H14 Fe K2 N18 O2'
_chemical_formula_weight         624.50
_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 0.0137 0.0067 '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'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.5376(6)
_cell_length_b                   8.0985(4)
_cell_length_c                   21.7556(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2385.16(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4173
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      66.0920
_cell_measurement_theta_min      4.5560
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.469
_exptl_absorpt_coefficient_mu    5.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15217
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         67.635
_diffrn_reflns_theta_min         4.534
_diffrn_ambient_temperature      240.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  82.00   0.50    2.00    --   86.29 -71.00 170.00  122
  2  ω     13.00  38.00   0.50    2.00    --   86.29 -38.00  60.00   50
  3  ω     17.00  43.00   0.50    2.00    --   86.29 -38.00   0.00   52
  4  ω     13.00  42.00   0.50    2.00    --   86.29 -38.00 -90.00   58
  5  ω     15.00  41.00   0.50    2.00    --   86.29 -38.00-150.00   52
  6  ω     15.00  42.00   0.50    2.00    --   86.29 -38.00-180.00   54
  7  ω    114.00 152.00   0.50    2.00    --   86.29  71.00 -58.00   76
  8  ω     84.00 151.00   0.50    2.00    --   86.29 125.00-120.00  134
  9  ω     63.00 144.00   0.50    2.00    --   86.29  77.00  30.00  162
 10  ω     24.00  70.00   0.50    1.00    --   -1.56  71.00 -58.00   92
 11  ω    -62.00 -16.00   0.50    2.00    --  -89.42  57.00 -60.00   92
 12  ω    -88.00 -48.00   0.50    2.00    --  -89.42  71.00 -58.00   80
 13  ω    -43.00 -18.00   0.50    2.00    --  -89.42  38.00 -60.00   50
 14  ω    -43.00 -18.00   0.50    2.00    --  -89.42  38.00  60.00   50
 15  ω    -43.00 -18.00   0.50    2.00    --  -89.42  38.00  90.00   50
 16  ω    -41.00 -16.00   0.50    2.00    --  -89.42  38.00 150.00   50
 17  ω    -43.00 -18.00   0.50    2.00    --  -89.42  38.00 120.00   50
 18  ω     58.50  71.00   0.50    1.00    --   -1.56  38.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2483
_reflns_number_total             3107
_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 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.091
_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)+(0.0537P)²+1.2751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_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
2. Restrained distances
 K1-H1_$5
 2.98 with sigma of 0.04
 H1_$5-K1
 3.2 with sigma of 0.02
 H8B_$5-K1
 3.2 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.500000 0.59701(7) 0.250000 0.02484(16) Uani 1 2 d S T P . .
K1 K 0.34830(5) 0.98310(8) 0.45850(3) 0.03747(19) Uani 1 1 d D . . . .
N5 N 0.65929(16) 0.6078(3) 0.26093(9) 0.0241(4) Uani 1 1 d . . . . .
O1 O 0.29507(19) 0.6886(3) 0.51172(12) 0.0460(6) Uani 1 1 d . . . . .
N4 N 0.53128(16) 0.7662(3) 0.33107(10) 0.0282(5) Uani 1 1 d . . . . .
N9 N 0.69194(19) 0.3525(3) 0.12699(11) 0.0344(5) Uani 1 1 d . . . . .
N1 N 0.64025(19) 0.8392(3) 0.40135(11) 0.0330(5) Uani 1 1 d . . . . .
N6 N 0.56149(17) 0.4254(3) 0.18197(10) 0.0295(5) Uani 1 1 d . . . . .
N3 N 0.48448(18) 0.8439(3) 0.37707(11) 0.0346(5) Uani 1 1 d . . . . .
N8 N 0.6091(2) 0.2819(3) 0.10397(12) 0.0382(6) Uani 1 1 d . . . . .
N7 N 0.5315(2) 0.3250(3) 0.13672(12) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.5493(2) 0.8871(3) 0.41877(11) 0.0373(6) Uani 1 1 d . . . . .
C1 C 0.62631(19) 0.7653(3) 0.34770(12) 0.0259(5) Uani 1 1 d . . . . .
C6 C 0.71688(19) 0.5301(3) 0.22012(12) 0.0260(5) Uani 1 1 d . . . . .
C7 C 0.65936(19) 0.4378(3) 0.17502(12) 0.0258(5) Uani 1 1 d . . . . .
C2 C 0.70040(19) 0.6884(3) 0.30831(12) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.8016(2) 0.6952(4) 0.31656(13) 0.0307(6) Uani 1 1 d . . . . .
H3 H 0.829320 0.752001 0.350066 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8609(2) 0.6157(4) 0.27385(14) 0.0338(6) Uani 1 1 d . . . . .
H4 H 0.929982 0.618672 0.278248 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8194(2) 0.5323(4) 0.22500(13) 0.0296(6) Uani 1 1 d . . . . .
H5 H 0.859264 0.478548 0.195812 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3768(3) 0.5806(6) 0.5188(2) 0.0656(11) Uani 1 1 d . . . . .
H8A H 0.413585 0.575393 0.480576 0.098 Uiso 1 1 calc R U . . .
H8B H 0.353341 0.471076 0.529443 0.098 Uiso 1 1 calc R U . . .
H8C H 0.419500 0.621391 0.551248 0.098 Uiso 1 1 calc R U . . .
H1 H 0.279(5) 0.701(10) 0.548(3) 0.15(3) Uiso 1 1 d . . . . .


_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 N5 2.171(2) 3_655 ?
Fe1 N5 2.171(2) . ?
Fe1 N4 2.273(2) . ?
Fe1 N4 2.273(2) 3_655 ?
Fe1 N6 2.194(2) . ?
Fe1 N6 2.194(2) 3_655 ?
K1 K1 4.8456(8) 8_655 ?
K1 O1 2.806(3) 8_665 ?
K1 O1 2.748(3) . ?
K1 N9 3.010(3) 6_566 ?
K1 N1 3.375(2) 5_676 ?
K1 N3 2.794(2) . ?
K1 N8 2.834(3) 3_665 ?
K1 N2 3.187(3) 5_676 ?
K1 C8 3.411(4) 8_665 ?
N5 C6 1.339(3) . ?
N5 C2 1.341(3) . ?
O1 C8 1.419(5) . ?
O1 H1 0.83(7) . ?
N4 N3 1.341(3) . ?
N4 C1 1.336(3) . ?
N9 N8 1.355(4) . ?
N9 C7 1.328(4) . ?
N1 N2 1.346(3) . ?
N1 C1 1.325(4) . ?
N6 N7 1.340(4) . ?
N6 C7 1.337(3) . ?
N3 N2 1.309(4) . ?
N8 N7 1.317(4) . ?
C1 C2 1.459(4) . ?
C6 C7 1.458(4) . ?
C6 C5 1.393(4) . ?
C2 C3 1.383(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?

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
N5 Fe1 N5 175.39(12) 3_655 . ?
N5 Fe1 N4 72.89(8) . . ?
N5 Fe1 N4 104.23(8) . 3_655 ?
N5 Fe1 N4 104.23(8) 3_655 . ?
N5 Fe1 N4 72.89(8) 3_655 3_655 ?
N5 Fe1 N6 109.17(8) 3_655 . ?
N5 Fe1 N6 73.89(8) 3_655 3_655 ?
N5 Fe1 N6 109.17(8) . 3_655 ?
N5 Fe1 N6 73.89(8) . . ?
N4 Fe1 N4 105.87(12) . 3_655 ?
N6 Fe1 N4 85.94(9) . 3_655 ?
N6 Fe1 N4 146.55(8) . . ?
N6 Fe1 N4 85.94(9) 3_655 . ?
N6 Fe1 N4 146.55(8) 3_655 3_655 ?
N6 Fe1 N6 101.39(12) . 3_655 ?
O1 K1 K1 96.64(6) 8_665 8_655 ?
O1 K1 K1 29.60(6) . 8_655 ?
O1 K1 O1 99.18(6) . 8_665 ?
O1 K1 N9 76.75(7) . 6_566 ?
O1 K1 N9 88.68(8) 8_665 6_566 ?
O1 K1 N1 53.58(7) 8_665 5_676 ?
O1 K1 N1 90.09(7) . 5_676 ?
O1 K1 N3 95.16(8) . . ?
O1 K1 N8 175.18(8) . 3_665 ?
O1 K1 N8 80.35(8) 8_665 3_665 ?
O1 K1 N2 76.10(7) 8_665 5_676 ?
O1 K1 N2 92.72(8) . 5_676 ?
O1 K1 C8 78.72(11) . 8_665 ?
O1 K1 C8 23.95(10) 8_665 8_665 ?
N9 K1 K1 47.16(5) 6_566 8_655 ?
N9 K1 N1 137.76(7) 6_566 5_676 ?
N9 K1 N2 159.99(7) 6_566 5_676 ?
N9 K1 C8 71.98(10) 6_566 8_665 ?
N1 K1 K1 112.43(5) 5_676 8_655 ?
N1 K1 C8 66.10(10) 5_676 8_665 ?
N3 K1 K1 91.45(6) . 8_655 ?
N3 K1 O1 163.14(8) . 8_665 ?
N3 K1 N9 86.01(8) . 6_566 ?
N3 K1 N1 135.60(7) . 5_676 ?
N3 K1 N8 84.62(8) . 3_665 ?
N3 K1 N2 112.15(7) . 5_676 ?
N3 K1 C8 157.94(10) . 8_665 ?
N8 K1 K1 145.59(6) 3_665 8_655 ?
N8 K1 N9 98.44(8) 3_665 6_566 ?
N8 K1 N1 93.43(7) 3_665 5_676 ?
N8 K1 N2 91.82(8) 3_665 5_676 ?
N8 K1 C8 99.71(10) 3_665 8_665 ?
N2 K1 K1 120.97(5) 5_676 8_655 ?
N2 K1 N1 23.45(6) 5_676 5_676 ?
N2 K1 C8 89.44(10) 5_676 8_665 ?
C8 K1 K1 72.70(8) 8_665 8_655 ?
C6 N5 Fe1 119.13(18) . . ?
C6 N5 C2 119.8(2) . . ?
C2 N5 Fe1 121.06(17) . . ?
K1 O1 K1 121.48(10) . 8_655 ?
K1 O1 H1 112(5) . . ?
K1 O1 H1 106(3) 8_655 . ?
C8 O1 K1 102.6(2) . 8_655 ?
C8 O1 K1 112.1(3) . . ?
C8 O1 H1 100(6) . . ?
N3 N4 Fe1 140.69(18) . . ?
C1 N4 Fe1 112.72(17) . . ?
C1 N4 N3 104.8(2) . . ?
N8 N9 K1 120.14(17) . 6_656 ?
C7 N9 K1 122.47(18) . 6_656 ?
C7 N9 N8 103.6(2) . . ?
C1 N1 N2 104.3(2) . . ?
N7 N6 Fe1 139.88(19) . . ?
C7 N6 Fe1 113.85(17) . . ?
C7 N6 N7 105.3(2) . . ?
N4 N3 K1 166.90(19) . . ?
N2 N3 K1 83.96(16) . . ?
N2 N3 N4 109.0(2) . . ?
N9 N8 K1 111.67(18) . 3_645 ?
N7 N8 K1 130.40(19) . 3_645 ?
N7 N8 N9 110.4(2) . . ?
N8 N7 N6 108.4(2) . . ?
N1 N2 K1 86.15(15) . 5_676 ?
N3 N2 K1 163.75(19) . 5_676 ?
N3 N2 N1 109.9(2) . . ?
N4 C1 C2 120.3(2) . . ?
N1 C1 N4 111.9(2) . . ?
N1 C1 C2 127.7(2) . . ?
N5 C6 C7 112.1(2) . . ?
N5 C6 C5 121.6(2) . . ?
C5 C6 C7 126.2(2) . . ?
N9 C7 N6 112.3(2) . . ?
N9 C7 C6 128.2(2) . . ?
N6 C7 C6 119.4(2) . . ?
N5 C2 C1 112.0(2) . . ?
N5 C2 C3 122.0(2) . . ?
C3 C2 C1 126.0(2) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 117.9(3) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C6 C5 H5 120.9 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 H5 120.9 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
C3 H3 N7 0.94 2.81 3.438(4) 124.8 6_666
C4 H4 N7 0.94 2.85 3.462(4) 124.1 6_666
C8 H8C N7 0.97 2.44 3.398(5) 170.3 7_566
O1 H1 N1 0.83(7) 2.20(8) 2.832(3) 134(3) 4_466

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 N5 C6 C7 -3.8(3) . . . . ?
Fe1 N5 C6 C5 -179.8(2) . . . . ?
Fe1 N5 C2 C1 -1.2(3) . . . . ?
Fe1 N5 C2 C3 179.2(2) . . . . ?
Fe1 N4 N3 K1 -9.9(11) . . . . ?
Fe1 N4 N3 N2 162.5(2) . . . . ?
Fe1 N4 C1 N1 -168.29(18) . . . . ?
Fe1 N4 C1 C2 11.5(3) . . . . ?
Fe1 N6 N7 N8 166.3(2) . . . . ?
Fe1 N6 C7 N9 -169.77(18) . . . . ?
Fe1 N6 C7 C6 13.5(3) . . . . ?
K1 N9 N8 K1 66.2(2) 6_656 . . 3_645 ?
K1 N9 N8 N7 -140.7(2) 6_656 . . . ?
K1 N9 C7 N6 139.06(19) 6_656 . . . ?
K1 N9 C7 C6 -44.6(4) 6_656 . . . ?
K1 N3 N2 K1 7.4(7) . . . 5_676 ?
K1 N3 N2 N1 178.3(2) . . . . ?
K1 N8 N7 N6 146.7(2) 3_645 . . . ?
N5 C6 C7 N9 177.1(3) . . . . ?
N5 C6 C7 N6 -6.8(3) . . . . ?
N5 C6 C5 C4 0.8(4) . . . . ?
N5 C2 C3 C4 0.1(4) . . . . ?
N4 N3 N2 K1 -170.9(6) . . . 5_676 ?
N4 N3 N2 N1 0.0(3) . . . . ?
N4 C1 C2 N5 -7.3(3) . . . . ?
N4 C1 C2 C3 172.2(3) . . . . ?
N9 N8 N7 N6 0.1(3) . . . . ?
N1 C1 C2 N5 172.5(3) . . . . ?
N1 C1 C2 C3 -8.0(5) . . . . ?
N3 N4 C1 N1 -0.3(3) . . . . ?
N3 N4 C1 C2 179.5(2) . . . . ?
N8 N9 C7 N6 -1.0(3) . . . . ?
N8 N9 C7 C6 175.3(3) . . . . ?
N7 N6 C7 N9 1.1(3) . . . . ?
N7 N6 C7 C6 -175.6(2) . . . . ?
N2 N1 C1 N4 0.3(3) . . . . ?
N2 N1 C1 C2 -179.5(3) . . . . ?
C1 N4 N3 K1 -172.2(8) . . . . ?
C1 N4 N3 N2 0.2(3) . . . . ?
C1 N1 N2 K1 177.26(19) . . . 5_676 ?
C1 N1 N2 N3 -0.2(3) . . . . ?
C1 C2 C3 C4 -179.3(3) . . . . ?
C6 N5 C2 C1 179.9(2) . . . . ?
C6 N5 C2 C3 0.4(4) . . . . ?
C7 N9 N8 K1 -152.61(17) . . . 3_645 ?
C7 N9 N8 N7 0.5(3) . . . . ?
C7 N6 N7 N8 -0.7(3) . . . . ?
C7 C6 C5 C4 -174.6(3) . . . . ?
C2 N5 C6 C7 175.1(2) . . . . ?
C2 N5 C6 C5 -0.9(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C5 C6 C7 N9 -7.1(4) . . . . ?
C5 C6 C7 N6 169.0(3) . . . . ?

_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
;



####################################################################### 
# 
# 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_Na
_database_code_depnum_ccdc_archive 'CCDC 2524361'
loop_
_audit_author_name
_audit_author_address
'FAN YIN'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2026-01-20 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_audit_creation_date             2026-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 Fe N18 Na2 O4, 2(H2 O)'
_chemical_formula_sum            'C14 H18 Fe N18 Na2 O6'
_chemical_formula_weight         636.29
_chemical_absolute_configuration ?
_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'
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'
Na Na 0.0362 0.0249 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.6942(4)
_cell_length_b                   7.7375(2)
_cell_length_c                   23.4883(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2488.79(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10459
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.8400
_cell_measurement_theta_min      2.6120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16215
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.688
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_min         2.632
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   8.00   0.50    0.26    --   -5.92 -48.00-176.00   56
  2  ω    -18.00  22.00   0.50    0.26    --   -5.92 -99.00-180.00   80
  3  ω    -18.00  23.00   0.50    0.26    --   -5.92 -99.00-120.00   82
  4  ω    -74.00 -48.00   0.50    0.26    --   -5.92 -48.00-176.00   52
  5  ω    -29.00  -2.00   0.50    0.26    --   -5.92 -93.00 -34.00   54
  6  ω    -16.00  24.00   0.50    0.26    --   -5.92 -99.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.602
_reflns_Friedel_fraction_full    0.811
_reflns_Friedel_fraction_max     0.529
_reflns_number_gt                4678
_reflns_number_total             5269
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (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 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 1688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.043
_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)+(0.0421P)²+0.7645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O6(H6A,H6B)
2.b Free rotating group:
 O5(H5A,H5B)
2.c Secondary CH2 refined with riding coordinates:
 O2(H2A,H2B), O1(H1A,H1B), O3(H3A,H3B), O4(H4A,H4B)
2.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C3(H3), C5(H5), C12(H12), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.62361(4) 0.23704(4) 0.57507(5) 0.01000(10) Uani 1 1 d . . . . .
Na1 Na 0.6435(2) 0.49943(16) 0.31264(13) 0.0149(6) Uani 1 1 d . . . . .
Na2 Na 0.8939(2) 0.51168(19) 0.33749(13) 0.0135(5) Uani 1 1 d . . . . .
O2 O 0.5109(3) 0.7065(5) 0.30663(19) 0.0192(9) Uani 1 1 d . . . . .
H2A H 0.498998 0.749158 0.267513 0.029 Uiso 1 1 calc R U . . .
H2B H 0.517571 0.804085 0.333602 0.029 Uiso 1 1 calc R U . . .
O5 O 0.4951(4) 0.9858(4) 0.3856(2) 0.0172(10) Uani 1 1 d G . . . .
H5A H 0.538721 0.961614 0.411253 0.026 Uiso 1 1 d G U . . .
H5B H 0.440009 0.986656 0.404042 0.026 Uiso 1 1 d G U . . .
O1 O 0.5177(3) 0.2818(5) 0.31236(18) 0.0155(8) Uani 1 1 d . . . . .
H1A H 0.507273 0.228840 0.274472 0.023 Uiso 1 1 calc R U . . .
H1B H 0.527474 0.191444 0.341643 0.023 Uiso 1 1 calc R U . . .
O3 O 0.7615(3) 0.7120(5) 0.33820(18) 0.0151(8) Uani 1 1 d . . . . .
H3A H 0.749546 0.762915 0.376238 0.023 Uiso 1 1 calc R U . . .
H3B H 0.768452 0.804251 0.309279 0.023 Uiso 1 1 calc R U . . .
O6 O 0.7476(4) 0.0067(3) 0.2632(3) 0.0204(11) Uani 1 1 d . . . . .
H6A H 0.691484 0.006917 0.245820 0.031 Uiso 1 1 d R U . . .
H6B H 0.790404 -0.001713 0.235940 0.031 Uiso 1 1 d R U . . .
N14 N 0.6867(2) 0.0636(4) 0.50979(14) 0.0126(6) Uani 1 1 d . . . . .
O4 O 0.7670(3) 0.2877(5) 0.34235(18) 0.0174(9) Uani 1 1 d . . . . .
H4A H 0.776558 0.192558 0.314705 0.026 Uiso 1 1 calc R U . . .
H4B H 0.756380 0.241639 0.381183 0.026 Uiso 1 1 calc R U . . .
N5 N 0.5970(2) 0.3993(4) 0.49941(14) 0.0130(6) Uani 1 1 d . . . . .
N4 N 0.4331(5) 0.0097(4) 0.6947(3) 0.0155(12) Uani 1 1 d . . . . .
N9 N 0.4668(2) 0.2526(4) 0.56549(18) 0.0091(7) Uani 1 1 d . . . . .
N18 N 0.7807(2) 0.2548(4) 0.58408(18) 0.0104(8) Uani 1 1 d . . . . .
N10 N 0.6503(2) 0.3980(4) 0.65090(14) 0.0119(6) Uani 1 1 d . . . . .
N12 N 0.6621(5) 0.4989(3) 0.7362(3) 0.0154(14) Uani 1 1 d . . . . .
N15 N 0.6574(4) -0.0314(5) 0.4650(2) 0.0171(9) Uani 1 1 d . . . . .
N8 N 0.4935(4) 0.4704(5) 0.4308(2) 0.0135(8) Uani 1 1 d . . . . .
N11 N 0.6000(3) 0.4549(6) 0.69636(16) 0.0154(6) Uani 1 1 d . . . . .
N3 N 0.5135(2) -0.0641(4) 0.71769(14) 0.0170(6) Uani 1 1 d . . . . .
N17 N 0.8147(5) 0.0147(4) 0.4533(3) 0.0145(11) Uani 1 1 d . . . . .
N1 N 0.5606(2) 0.0640(4) 0.64023(14) 0.0127(6) Uani 1 1 d . . . . .
N13 N 0.7554(4) 0.4705(5) 0.7192(2) 0.0134(8) Uani 1 1 d . . . . .
N2 N 0.5900(4) -0.0305(5) 0.6847(2) 0.0147(9) Uani 1 1 d . . . . .
N16 N 0.7325(2) -0.0603(4) 0.43187(14) 0.0166(6) Uani 1 1 d . . . . .
N6 N 0.6479(3) 0.4584(5) 0.45436(17) 0.0151(7) Uani 1 1 d . . . . .
C9 C 0.8196(3) 0.3432(4) 0.62737(16) 0.0113(7) Uani 1 1 d . . . . .
N7 N 0.5869(4) 0.5018(4) 0.4137(3) 0.0145(14) Uani 1 1 d . . . . .
C1 C 0.4638(2) 0.0866(4) 0.64788(16) 0.0120(7) Uani 1 1 d . . . . .
C2 C 0.4083(3) 0.1848(4) 0.60581(16) 0.0118(7) Uani 1 1 d . . . . .
C7 C 0.5033(3) 0.4068(4) 0.48329(15) 0.0114(7) Uani 1 1 d . . . . .
C10 C 0.9197(3) 0.3682(4) 0.63266(17) 0.0126(7) Uani 1 1 d . . . . .
H10 H 0.946535 0.429542 0.664029 0.015 Uiso 1 1 calc R U . . .
C11 C 0.9792(3) 0.2999(5) 0.5902(2) 0.0144(8) Uani 1 1 d . . . . .
H11 H 1.047871 0.315521 0.592351 0.017 Uiso 1 1 calc R U . . .
C8 C 0.7447(3) 0.4077(4) 0.66685(15) 0.0114(7) Uani 1 1 d . . . . .
C3 C 0.3071(3) 0.2066(5) 0.6045(2) 0.0140(8) Uani 1 1 d . . . . .
H3 H 0.266384 0.161476 0.633677 0.017 Uiso 1 1 calc R U . . .
C5 C 0.3281(3) 0.3651(5) 0.51634(18) 0.0139(7) Uani 1 1 d . . . . .
H5 H 0.301423 0.425495 0.484732 0.017 Uiso 1 1 calc R U . . .
C13 C 0.8389(3) 0.1879(5) 0.54341(16) 0.0123(7) Uani 1 1 d . . . . .
C14 C 0.7828(2) 0.0895(4) 0.50146(16) 0.0119(7) Uani 1 1 d . . . . .
C12 C 0.9394(3) 0.2090(5) 0.54474(19) 0.0127(8) Uani 1 1 d . . . . .
H12 H 0.979750 0.162968 0.515542 0.015 Uiso 1 1 calc R U . . .
C4 C 0.2684(3) 0.2974(5) 0.5586(2) 0.0138(8) Uani 1 1 d . . . . .
H4 H 0.199731 0.313340 0.556064 0.017 Uiso 1 1 calc R U . . .
C6 C 0.4281(3) 0.3416(5) 0.52195(17) 0.0112(7) Uani 1 1 d . . . . .


_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
Fe01 N14 2.213(3) . ?
Fe01 N5 2.206(3) . ?
Fe01 N9 2.162(3) . ?
Fe01 N18 2.166(3) . ?
Fe01 N10 2.204(3) . ?
Fe01 N1 2.209(3) . ?
Na1 Na2 3.469(5) 3_465 ?
Na1 Na2 3.479(6) . ?
Na1 O2 2.425(5) . ?
Na1 O1 2.409(5) . ?
Na1 O3 2.382(4) . ?
Na1 O4 2.456(4) . ?
Na1 N13 2.604(7) 4_654 ?
Na1 N7 2.497(8) . ?
Na2 O2 2.438(4) 3_565 ?
Na2 O1 2.403(4) 3_565 ?
Na2 O3 2.385(4) . ?
Na2 O4 2.457(5) . ?
Na2 N12 2.500(8) 4_654 ?
Na2 N8 2.586(6) 3_565 ?
O2 H2A 0.9900 . ?
O2 H2B 0.9900 . ?
O5 H5A 0.8697 . ?
O5 H5B 0.8699 . ?
O1 H1A 0.9900 . ?
O1 H1B 0.9900 . ?
O3 H3A 0.9900 . ?
O3 H3B 0.9900 . ?
O6 H6A 0.8703 . ?
O6 H6B 0.8704 . ?
N14 N15 1.345(6) . ?
N14 C14 1.345(5) . ?
O4 H4A 0.9900 . ?
O4 H4B 0.9900 . ?
N5 N6 1.347(5) . ?
N5 C7 1.340(5) . ?
N4 N3 1.354(7) . ?
N4 C1 1.319(8) . ?
N9 C2 1.347(5) . ?
N9 C6 1.342(5) . ?
N18 C9 1.336(5) . ?
N18 C13 1.348(5) . ?
N10 N11 1.345(5) . ?
N10 C8 1.348(5) . ?
N12 N11 1.311(8) . ?
N12 N13 1.356(9) . ?
N15 N16 1.308(7) . ?
N8 N7 1.363(9) . ?
N8 C7 1.334(6) . ?
N3 N2 1.328(6) . ?
N17 N16 1.364(7) . ?
N17 C14 1.344(8) . ?
N1 N2 1.337(6) . ?
N1 C1 1.350(5) . ?
N13 C8 1.330(6) . ?
N6 N7 1.312(8) . ?
C9 C10 1.391(5) . ?
C9 C8 1.470(5) . ?
C1 C2 1.460(5) . ?
C2 C3 1.397(6) . ?
C7 C6 1.462(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(6) . ?
C5 C6 1.388(5) . ?
C13 C14 1.463(5) . ?
C13 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C4 H4 0.9500 . ?

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
N5 Fe01 N14 81.45(11) . . ?
N5 Fe01 N1 147.01(12) . . ?
N9 Fe01 N14 110.45(13) . . ?
N9 Fe01 N5 73.78(12) . . ?
N9 Fe01 N18 173.16(8) . . ?
N9 Fe01 N10 102.56(13) . . ?
N9 Fe01 N1 73.63(12) . . ?
N18 Fe01 N14 73.65(12) . . ?
N18 Fe01 N5 101.91(14) . . ?
N18 Fe01 N10 73.76(12) . . ?
N18 Fe01 N1 111.01(13) . . ?
N10 Fe01 N14 146.90(12) . . ?
N10 Fe01 N5 110.90(8) . . ?
N10 Fe01 N1 81.23(11) . . ?
N1 Fe01 N14 105.36(8) . . ?
Na2 Na1 Na2 160.66(4) 3_465 . ?
O2 Na1 Na2 136.84(11) . . ?
O2 Na1 Na2 44.64(11) . 3_465 ?
O2 Na1 O4 166.6(3) . . ?
O2 Na1 N13 113.92(19) . 4_654 ?
O2 Na1 N7 79.51(18) . . ?
O1 Na1 Na2 136.42(11) . . ?
O1 Na1 Na2 43.80(10) . 3_465 ?
O1 Na1 O2 85.76(18) . . ?
O1 Na1 O4 91.55(13) . . ?
O1 Na1 N13 108.53(17) . 4_654 ?
O1 Na1 N7 77.63(17) . . ?
O3 Na1 Na2 130.01(12) . 3_465 ?
O3 Na1 Na2 43.17(11) . . ?
O3 Na1 O2 93.79(14) . . ?
O3 Na1 O1 165.5(3) . . ?
O3 Na1 O4 85.54(19) . . ?
O3 Na1 N13 84.91(18) . 4_654 ?
O3 Na1 N7 88.04(19) . . ?
O4 Na1 Na2 127.90(12) . 3_465 ?
O4 Na1 Na2 44.92(10) . . ?
O4 Na1 N13 79.41(17) . 4_654 ?
O4 Na1 N7 87.06(19) . . ?
N13 Na1 Na2 131.56(14) 4_654 3_465 ?
N13 Na1 Na2 67.66(14) 4_654 . ?
N7 Na1 Na2 98.41(16) . . ?
N7 Na1 Na2 62.24(15) . 3_465 ?
N7 Na1 N13 165.2(2) . 4_654 ?
Na1 Na2 Na1 160.42(4) 3_565 . ?
O2 Na2 Na1 125.40(12) 3_565 . ?
O2 Na2 Na1 44.34(11) 3_565 3_565 ?
O2 Na2 O4 89.45(14) 3_565 . ?
O2 Na2 N12 83.78(19) 3_565 4_654 ?
O2 Na2 N8 86.69(17) 3_565 3_565 ?
O1 Na2 Na1 132.23(12) 3_565 . ?
O1 Na2 Na1 43.94(10) 3_565 3_565 ?
O1 Na2 O2 85.60(19) 3_565 3_565 ?
O1 Na2 O4 168.3(3) 3_565 . ?
O1 Na2 N12 90.52(19) 3_565 4_654 ?
O1 Na2 N8 78.48(17) 3_565 3_565 ?
O3 Na2 Na1 140.02(12) . 3_565 ?
O3 Na2 Na1 43.11(10) . . ?
O3 Na2 O2 162.1(3) . 3_565 ?
O3 Na2 O1 96.08(14) . 3_565 ?
O3 Na2 O4 85.46(18) . . ?
O3 Na2 N12 78.42(18) . 4_654 ?
O3 Na2 N8 111.10(18) . 3_565 ?
O4 Na2 Na1 133.41(11) . 3_565 ?
O4 Na2 Na1 44.91(10) . . ?
O4 Na2 N12 78.43(17) . 4_654 ?
O4 Na2 N8 111.81(18) . 3_565 ?
N12 Na2 Na1 98.12(16) 4_654 3_565 ?
N12 Na2 Na1 62.43(16) 4_654 . ?
N12 Na2 N8 166.0(2) 4_654 3_565 ?
N8 Na2 Na1 67.92(14) 3_565 3_565 ?
N8 Na2 Na1 131.57(14) 3_565 . ?
Na1 O2 Na2 91.01(16) . 3_465 ?
Na1 O2 H2A 113.5 . . ?
Na1 O2 H2B 113.5 . . ?
Na2 O2 H2A 113.5 3_465 . ?
Na2 O2 H2B 113.5 3_465 . ?
H2A O2 H2B 110.8 . . ?
H5A O5 H5B 104.6 . . ?
Na1 O1 H1A 113.2 . . ?
Na1 O1 H1B 113.2 . . ?
Na2 O1 Na1 92.25(16) 3_465 . ?
Na2 O1 H1A 113.2 3_465 . ?
Na2 O1 H1B 113.2 3_465 . ?
H1A O1 H1B 110.6 . . ?
Na1 O3 Na2 93.72(16) . . ?
Na1 O3 H3A 113.0 . . ?
Na1 O3 H3B 113.0 . . ?
Na2 O3 H3A 113.0 . . ?
Na2 O3 H3B 113.0 . . ?
H3A O3 H3B 110.4 . . ?
H6A O6 H6B 104.5 . . ?
N15 N14 Fe01 139.2(3) . . ?
C14 N14 Fe01 113.1(2) . . ?
C14 N14 N15 105.0(4) . . ?
Na1 O4 Na2 90.17(16) . . ?
Na1 O4 H4A 113.6 . . ?
Na1 O4 H4B 113.6 . . ?
Na2 O4 H4A 113.6 . . ?
Na2 O4 H4B 113.6 . . ?
H4A O4 H4B 110.9 . . ?
N6 N5 Fe01 137.8(3) . . ?
C7 N5 Fe01 114.2(2) . . ?
C7 N5 N6 105.0(3) . . ?
C1 N4 N3 105.3(5) . . ?
C2 N9 Fe01 119.7(3) . . ?
C6 N9 Fe01 120.0(3) . . ?
C6 N9 C2 120.1(3) . . ?
C9 N18 Fe01 120.2(3) . . ?
C9 N18 C13 120.0(3) . . ?
C13 N18 Fe01 119.6(3) . . ?
N11 N10 Fe01 137.8(3) . . ?
N11 N10 C8 104.6(3) . . ?
C8 N10 Fe01 114.6(2) . . ?
N11 N12 Na2 119.4(4) . 4_655 ?
N11 N12 N13 111.0(5) . . ?
N13 N12 Na2 125.2(4) . 4_655 ?
N16 N15 N14 108.9(4) . . ?
N7 N8 Na2 103.6(4) . 3_465 ?
C7 N8 Na2 148.9(3) . 3_465 ?
C7 N8 N7 104.1(5) . . ?
N12 N11 N10 108.6(4) . . ?
N2 N3 N4 109.1(4) . . ?
C14 N17 N16 103.0(5) . . ?
N2 N1 Fe01 139.1(3) . . ?
N2 N1 C1 105.2(3) . . ?
C1 N1 Fe01 113.4(2) . . ?
N12 N13 Na1 103.8(4) . 4_655 ?
C8 N13 Na1 150.3(3) . 4_655 ?
C8 N13 N12 103.2(5) . . ?
N3 N2 N1 109.0(4) . . ?
N15 N16 N17 110.9(4) . . ?
N7 N6 N5 109.2(4) . . ?
N18 C9 C10 122.2(4) . . ?
N18 C9 C8 112.1(3) . . ?
C10 C9 C8 125.8(3) . . ?
N8 N7 Na1 124.8(4) . . ?
N6 N7 Na1 119.5(4) . . ?
N6 N7 N8 109.7(5) . . ?
N4 C1 N1 111.5(4) . . ?
N4 C1 C2 129.3(4) . . ?
N1 C1 C2 119.3(3) . . ?
N9 C2 C1 111.7(3) . . ?
N9 C2 C3 121.9(4) . . ?
C3 C2 C1 126.5(4) . . ?
N5 C7 C6 118.9(3) . . ?
N8 C7 N5 111.9(4) . . ?
N8 C7 C6 129.1(4) . . ?
C9 C10 H10 121.3 . . ?
C9 C10 C11 117.4(4) . . ?
C11 C10 H10 121.3 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
N10 C8 C9 118.3(3) . . ?
N13 C8 N10 112.5(4) . . ?
N13 C8 C9 129.1(4) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.1(4) . . ?
C4 C3 H3 121.4 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.6(4) . . ?
C6 C5 H5 121.2 . . ?
N18 C13 C14 111.5(3) . . ?
N18 C13 C12 121.7(4) . . ?
C12 C13 C14 126.7(4) . . ?
N14 C14 C13 119.6(3) . . ?
N17 C14 N14 112.2(4) . . ?
N17 C14 C13 128.3(4) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.8(4) . . ?
C13 C12 H12 121.1 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 H4 119.3 . . ?
N9 C6 C7 111.9(3) . . ?
N9 C6 C5 122.0(4) . . ?
C5 C6 C7 126.2(4) . . ?

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
Fe01 N14 N15 N16 158.9(3) . . . . ?
Fe01 N14 C14 N17 -165.1(3) . . . . ?
Fe01 N14 C14 C13 15.7(4) . . . . ?
Fe01 N5 N6 N7 159.2(3) . . . . ?
Fe01 N5 C7 N8 -165.1(3) . . . . ?
Fe01 N5 C7 C6 12.5(4) . . . . ?
Fe01 N9 C2 C1 -8.0(4) . . . . ?
Fe01 N9 C2 C3 173.5(3) . . . . ?
Fe01 N9 C6 C7 4.5(4) . . . . ?
Fe01 N9 C6 C5 -175.4(3) . . . . ?
Fe01 N18 C9 C10 -175.4(3) . . . . ?
Fe01 N18 C9 C8 4.5(4) . . . . ?
Fe01 N18 C13 C14 -7.8(4) . . . . ?
Fe01 N18 C13 C12 174.3(3) . . . . ?
Fe01 N10 N11 N12 159.4(3) . . . . ?
Fe01 N10 C8 N13 -165.3(3) . . . . ?
Fe01 N10 C8 C9 12.0(4) . . . . ?
Fe01 N1 N2 N3 160.7(3) . . . . ?
Fe01 N1 C1 N4 -166.4(3) . . . . ?
Fe01 N1 C1 C2 14.4(4) . . . . ?
Na1 N13 C8 N10 155.5(5) 4_655 . . . ?
Na1 N13 C8 C9 -21.4(9) 4_655 . . . ?
Na2 N12 N11 N10 -158.5(2) 4_655 . . . ?
Na2 N12 N13 Na1 -11.3(3) 4_655 . . 4_655 ?
Na2 N12 N13 C8 156.2(3) 4_655 . . . ?
Na2 N8 N7 Na1 -13.5(3) 3_465 . . . ?
Na2 N8 N7 N6 -165.8(3) 3_465 . . . ?
Na2 N8 C7 N5 153.2(5) 3_465 . . . ?
Na2 N8 C7 C6 -24.1(8) 3_465 . . . ?
N14 N15 N16 N17 -0.1(5) . . . . ?
N5 N6 N7 Na1 -154.6(3) . . . . ?
N5 N6 N7 N8 -0.7(5) . . . . ?
N5 C7 C6 N9 -11.3(5) . . . . ?
N5 C7 C6 C5 168.6(4) . . . . ?
N4 N3 N2 N1 -0.2(5) . . . . ?
N4 C1 C2 N9 176.2(4) . . . . ?
N4 C1 C2 C3 -5.4(7) . . . . ?
N9 C2 C3 C4 1.9(6) . . . . ?
N18 C9 C10 C11 1.2(6) . . . . ?
N18 C9 C8 N10 -11.0(5) . . . . ?
N18 C9 C8 N13 165.8(4) . . . . ?
N18 C13 C14 N14 -5.8(5) . . . . ?
N18 C13 C14 N17 175.2(4) . . . . ?
N18 C13 C12 C11 1.0(6) . . . . ?
N12 N13 C8 N10 0.6(4) . . . . ?
N12 N13 C8 C9 -176.3(4) . . . . ?
N15 N14 C14 N17 0.0(4) . . . . ?
N15 N14 C14 C13 -179.2(3) . . . . ?
N8 C7 C6 N9 165.8(4) . . . . ?
N8 C7 C6 C5 -14.3(6) . . . . ?
N11 N10 C8 N13 -1.2(4) . . . . ?
N11 N10 C8 C9 176.1(3) . . . . ?
N11 N12 N13 Na1 -167.3(3) . . . 4_655 ?
N11 N12 N13 C8 0.2(5) . . . . ?
N3 N4 C1 N1 0.2(5) . . . . ?
N3 N4 C1 C2 179.3(4) . . . . ?
N1 C1 C2 N9 -4.7(5) . . . . ?
N1 C1 C2 C3 173.7(4) . . . . ?
N13 N12 N11 N10 -0.9(5) . . . . ?
N2 N1 C1 N4 -0.3(5) . . . . ?
N2 N1 C1 C2 -179.5(3) . . . . ?
N16 N17 C14 N14 -0.1(5) . . . . ?
N16 N17 C14 C13 179.0(3) . . . . ?
N6 N5 C7 N8 -1.1(4) . . . . ?
N6 N5 C7 C6 176.5(3) . . . . ?
C9 N18 C13 C14 177.4(3) . . . . ?
C9 N18 C13 C12 -0.5(6) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
N7 N8 C7 N5 0.6(4) . . . . ?
N7 N8 C7 C6 -176.7(4) . . . . ?
C1 N4 N3 N2 0.0(5) . . . . ?
C1 N1 N2 N3 0.3(4) . . . . ?
C1 C2 C3 C4 -176.4(4) . . . . ?
C2 N9 C6 C7 179.1(3) . . . . ?
C2 N9 C6 C5 -0.8(6) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C7 N5 N6 N7 1.1(4) . . . . ?
C7 N8 N7 Na1 152.3(3) . . . . ?
C7 N8 N7 N6 0.1(5) . . . . ?
C10 C9 C8 N10 168.9(3) . . . . ?
C10 C9 C8 N13 -14.3(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C8 N10 N11 N12 1.2(4) . . . . ?
C8 C9 C10 C11 -178.7(4) . . . . ?
C13 N18 C9 C10 -0.7(6) . . . . ?
C13 N18 C9 C8 179.3(3) . . . . ?
C14 N14 N15 N16 0.1(5) . . . . ?
C14 N17 N16 N15 0.1(5) . . . . ?
C14 C13 C12 C11 -176.5(4) . . . . ?
C12 C13 C14 N14 171.9(4) . . . . ?
C12 C13 C14 N17 -7.1(6) . . . . ?
C4 C5 C6 N9 1.9(6) . . . . ?
C4 C5 C6 C7 -178.1(4) . . . . ?
C6 N9 C2 C1 177.4(3) . . . . ?
C6 N9 C2 C3 -1.1(6) . . . . ?
C6 C5 C4 C3 -1.0(6) . . . . ?

_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
;
# start Validation Reply Form
_vrf_PLAT420_Na                  
;
PROBLEM: D-H Bond Without Acceptor O2 --H2A . Please Check
RESPONSE: We have carefully checked and found that all acceptor N
atoms near the donor O2 are already engaged in hydrogen bonds with
other donors. These existing hydrogen bonds are both shorter and stronger
(than any potential bond with O2).
;
