# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_platon_pl
_database_code_depnum_ccdc_archive 'CCDC 2496125'
loop_
_audit_author_name
_audit_author_address
'Chanreingam L' HIT
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_audit_creation_date             2025-12-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 N4 O7 Tb, 1[3H2O]'
_chemical_formula_sum            'C15 H19 N4 O10 Tb'
_chemical_formula_weight         574.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         TbCHNO
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'
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'
Tb Tb -9.1472 9.1891 '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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-y+1/2, -x, z+3/4'
'-x, y+1/2, -z+1/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-y+1, -x+1/2, z+5/4'
'-x+1/2, y+1, -z+3/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   21.4514(4)
_cell_length_b                   21.4514(4)
_cell_length_c                   15.7716(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7257.5(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    200.0(3)
_cell_measurement_theta_max      76.302
_cell_measurement_theta_min      5.397
_shelx_estimated_absorpt_T_max   0.168
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    19.796
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9766
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.302
_diffrn_reflns_theta_min         5.397
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -163.00 -74.00   0.50    1.17    --  -95.00-125.00-140.00  178
  2  ω   -108.00 -63.00   0.50    0.29    --  -46.43-144.00  51.00   90
  3  ω   -110.00 -85.00   0.50    1.17    --  -95.00 -61.00 -60.00   50
  4  ω   -162.00-114.00   0.50    1.17    --  -95.00 -61.00 -60.00   96
  5  ω   -144.00 -88.00   0.50    1.17    --  -95.00 -45.00 -60.00  112
  6  ω     41.00  87.00   0.50    0.29    --   46.43-125.00-150.00   92
  7  ω     76.00 103.00   0.50    1.17    --  107.00-125.00 -30.00   54
  8  ω     98.00 158.00   0.50    1.17    --  107.00  12.00-130.00  120
  9  ω     89.00 115.00   0.50    0.29    --   46.43  37.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0696609000
_diffrn_orient_matrix_UB_12      0.0093176000
_diffrn_orient_matrix_UB_13      0.0201538000
_diffrn_orient_matrix_UB_21      0.0140324000
_diffrn_orient_matrix_UB_22      -0.0068061000
_diffrn_orient_matrix_UB_23      0.0953080000
_diffrn_orient_matrix_UB_31      0.0105186000
_diffrn_orient_matrix_UB_32      0.0708996000
_diffrn_orient_matrix_UB_33      0.0065454000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_full    0.849
_reflns_Friedel_fraction_max     0.765
_reflns_number_gt                2823
_reflns_number_total             3206
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.035(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.050
_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)+(0.1095P)²+50.0977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1651
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.965(16)
 0.035(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7A,H7B} of O7
 At 1.5 times of:
  All O(H) groups, {H6A,H6B} of O6
3. Restrained distances
 C8-C4 \\sim C1-C2 \\sim C6-C9
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) = Uanis(C8) = Uanis(O4)
5.a Riding coordinates:
 O5(H5), O7(H7A,H7B), O6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C11(H11), C13(H13), C10(H10), C5(H5A), C3(H3), C7(H7)
5.c Fitted pentagon refined as free rotating group:
 N2(C14,N4,N3,C15)
5.d Fitted hexagon refined as free rotating group:
 N1(C11,C12,C13,C9,C10), C6(C5,C4,C3,C2,C7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Tb1 Tb -0.51744(3) -0.08699(3) -0.33483(6) 0.0291(3) Uani 1 1 d . . . . .
O3 O -0.4411(5) -0.1080(5) -0.4355(10) 0.057(2) Uani 1 1 d . . . . .
O4 O -0.3512(5) -0.0593(5) -0.4465(10) 0.057(2) Uani 1 1 d . . . . .
O2 O -0.4621(5) -0.3306(5) -0.4791(8) 0.047(3) Uani 1 1 d . . . . .
O1 O -0.3834(5) -0.3825(5) -0.5396(8) 0.045(3) Uani 1 1 d . . . . .
O5 O -0.4374(4) -0.0130(4) -0.3112(6) 0.029(2) Uani 1 1 d . . . . .
H5 H -0.414703 -0.024569 -0.352087 0.044 Uiso 1 1 d R U . . .
O7 O -0.5555(5) -0.1846(5) -0.4080(9) 0.047(3) Uani 1 1 d . . . . .
H7A H -0.562006 -0.195099 -0.460800 0.056 Uiso 1 1 d R U . . .
H7B H -0.591626 -0.181389 -0.379040 0.056 Uiso 1 1 d R U . . .
O6 O -0.5612(8) -0.0525(7) -0.4672(10) 0.069(4) Uani 1 1 d . . . . .
H6A H -0.538031 -0.056611 -0.518271 0.104 Uiso 1 1 d R U . . .
H6B H -0.601871 -0.034921 -0.468511 0.104 Uiso 1 1 d R U . . .
N2 N -0.0442(5) -0.1964(5) -0.5843(9) 0.058(4) Uani 1 1 d G . . . .
C14 C 0.0084(6) -0.2239(5) -0.6241(12) 0.076(7) Uani 1 1 d G . . . .
H14 H 0.019392 -0.266819 -0.622566 0.091 Uiso 1 1 calc R U . . .
N4 N 0.0418(6) -0.1761(7) -0.6667(11) 0.085(6) Uani 1 1 d G . . . .
N3 N 0.0098(7) -0.1190(6) -0.6531(11) 0.092(7) Uani 1 1 d G . . . .
C15 C -0.0433(6) -0.1315(5) -0.6023(11) 0.074(7) Uani 1 1 d G . . . .
H15 H -0.073087 -0.101785 -0.583523 0.089 Uiso 1 1 calc R U . . .
N1 N -0.1124(5) -0.3132(5) -0.4547(11) 0.088(7) Uani 1 1 d G . . . .
C11 C -0.0689(4) -0.2767(6) -0.4972(10) 0.079(7) Uani 1 1 d G . . . .
H11 H -0.026088 -0.287953 -0.496584 0.095 Uiso 1 1 calc R U . . .
C12 C -0.0881(4) -0.2237(6) -0.5406(9) 0.067(6) Uani 1 1 d G . . . .
C13 C -0.1508(5) -0.2072(5) -0.5415(8) 0.049(4) Uani 1 1 d G U . . .
H13 H -0.163897 -0.170919 -0.571198 0.059 Uiso 1 1 calc R U . . .
C9 C -0.1942(3) -0.2437(5) -0.4990(8) 0.040(4) Uani 1 1 d DG . . . .
C10 C -0.1750(5) -0.2967(5) -0.4556(9) 0.062(6) Uani 1 1 d G . . . .
H10 H -0.204719 -0.321629 -0.426500 0.075 Uiso 1 1 calc R U . . .
C6 C -0.2635(3) -0.2322(4) -0.5009(7) 0.033(3) Uani 1 1 d DG . . . .
C5 C -0.2891(3) -0.1745(3) -0.4808(7) 0.035(3) Uani 1 1 d G . . . .
H5A H -0.262833 -0.139152 -0.474546 0.042 Uiso 1 1 calc R U . . .
C4 C -0.3531(3) -0.1686(3) -0.4697(7) 0.032(3) Uani 1 1 d DG . . . .
C3 C -0.3915(2) -0.2203(4) -0.4788(7) 0.030(3) Uani 1 1 d G . . . .
H3 H -0.435292 -0.216285 -0.471243 0.036 Uiso 1 1 calc R U . . .
C2 C -0.3660(3) -0.2780(3) -0.4989(7) 0.028(3) Uani 1 1 d DG . . . .
C7 C -0.3020(4) -0.2839(3) -0.5100(7) 0.032(3) Uani 1 1 d G . . . .
H7 H -0.284467 -0.323326 -0.523772 0.039 Uiso 1 1 calc R U . . .
C8 C -0.3840(7) -0.1070(6) -0.4496(15) 0.057(2) Uani 1 1 d D . . . .
C1 C -0.4082(7) -0.3335(6) -0.5078(11) 0.039(3) Uani 1 1 d 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
Tb1 Tb1 3.7952(15) 12_454 ?
Tb1 Tb1 3.7953(15) 10_444 ?
Tb1 Tb1 3.8065(14) 3_455 ?
Tb1 O3 2.326(11) . ?
Tb1 O2 2.357(11) 5_544 ?
Tb1 O1 2.349(9) 14_344 ?
Tb1 O5 2.369(9) . ?
Tb1 O5 2.364(10) 10_444 ?
Tb1 O5 2.383(9) 3_455 ?
Tb1 O7 2.526(11) . ?
Tb1 O6 2.406(15) . ?
O3 C8 1.245(18) . ?
O4 C8 1.242(19) . ?
O2 C1 1.244(19) . ?
O1 C1 1.279(18) . ?
O5 H5 0.8445 . ?
O7 H7A 0.8734 . ?
O7 H7B 0.9031 . ?
O6 H6A 0.9503 . ?
O6 H6B 0.9502 . ?
N2 C14 1.4200 . ?
N2 C15 1.4200 . ?
N2 C12 1.306(12) . ?
C14 H14 0.9500 . ?
C14 N4 1.4200 . ?
N4 N3 1.4200 . ?
N3 C15 1.4200 . ?
C15 H15 0.9500 . ?
N1 C11 1.3900 . ?
N1 C10 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 C6 1.507(8) . ?
C10 H10 0.9500 . ?
C6 C5 1.3900 . ?
C6 C7 1.3900 . ?
C5 H5A 0.9500 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 C8 1.512(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.503(11) . ?
C7 H7 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
Tb1 Tb1 Tb1 59.902(13) 10_444 3_455 ?
Tb1 Tb1 Tb1 60.20(3) 12_454 10_444 ?
Tb1 Tb1 Tb1 59.903(13) 12_454 3_455 ?
O3 Tb1 Tb1 150.8(3) . 10_444 ?
O3 Tb1 Tb1 98.2(3) . 12_454 ?
O3 Tb1 Tb1 92.9(3) . 3_455 ?
O3 Tb1 O2 78.0(5) . 5_544 ?
O3 Tb1 O1 143.0(4) . 14_344 ?
O3 Tb1 O5 74.1(4) . . ?
O3 Tb1 O5 132.8(4) . 10_444 ?
O3 Tb1 O5 124.6(4) . 3_455 ?
O3 Tb1 O7 75.8(4) . . ?
O3 Tb1 O6 75.0(5) . . ?
O2 Tb1 Tb1 109.8(3) 5_544 10_444 ?
O2 Tb1 Tb1 129.6(3) 5_544 3_455 ?
O2 Tb1 Tb1 72.3(3) 5_544 12_454 ?
O2 Tb1 O5 74.3(4) 5_544 10_444 ?
O2 Tb1 O5 94.1(4) 5_544 . ?
O2 Tb1 O5 144.5(4) 5_544 3_455 ?
O2 Tb1 O7 74.7(4) 5_544 . ?
O2 Tb1 O6 143.0(5) 5_544 . ?
O1 Tb1 Tb1 115.6(3) 14_344 12_454 ?
O1 Tb1 Tb1 116.4(3) 14_344 3_455 ?
O1 Tb1 Tb1 65.6(3) 14_344 10_444 ?
O1 Tb1 O2 97.3(4) 14_344 5_544 ?
O1 Tb1 O5 79.9(3) 14_344 3_455 ?
O1 Tb1 O5 78.5(4) 14_344 10_444 ?
O1 Tb1 O5 142.8(4) 14_344 . ?
O1 Tb1 O7 67.7(4) 14_344 . ?
O1 Tb1 O6 89.4(5) 14_344 . ?
O5 Tb1 Tb1 37.1(2) 10_444 12_454 ?
O5 Tb1 Tb1 36.6(2) 3_455 3_455 ?
O5 Tb1 Tb1 36.7(2) 10_444 10_444 ?
O5 Tb1 Tb1 36.9(2) . 3_455 ?
O5 Tb1 Tb1 36.6(2) . 12_454 ?
O5 Tb1 Tb1 77.0(2) 10_444 3_455 ?
O5 Tb1 Tb1 36.7(2) 3_455 10_444 ?
O5 Tb1 Tb1 77.2(2) . 10_444 ?
O5 Tb1 Tb1 77.1(2) 3_455 12_454 ?
O5 Tb1 O5 70.5(4) 10_444 3_455 ?
O5 Tb1 O5 70.6(3) . 3_455 ?
O5 Tb1 O5 70.7(4) 10_444 . ?
O5 Tb1 O7 149.5(3) . . ?
O5 Tb1 O7 133.3(4) 3_455 . ?
O5 Tb1 O7 129.9(4) 10_444 . ?
O5 Tb1 O6 72.5(4) 3_455 . ?
O5 Tb1 O6 102.3(5) . . ?
O5 Tb1 O6 142.5(4) 10_444 . ?
O7 Tb1 Tb1 133.2(2) . 10_444 ?
O7 Tb1 Tb1 151.2(3) . 3_455 ?
O7 Tb1 Tb1 147.0(3) . 12_454 ?
O6 Tb1 Tb1 106.1(4) . 10_444 ?
O6 Tb1 Tb1 136.2(4) . 12_454 ?
O6 Tb1 Tb1 77.0(4) . 3_455 ?
O6 Tb1 O7 74.4(5) . . ?
C8 O3 Tb1 144.2(15) . . ?
C1 O2 Tb1 125.8(10) . 5_544 ?
C1 O1 Tb1 139.2(9) . 6_444 ?
Tb1 O5 Tb1 106.6(4) 12_454 . ?
Tb1 O5 Tb1 106.2(4) 12_454 3_455 ?
Tb1 O5 Tb1 106.5(3) . 3_455 ?
Tb1 O5 H5 127.2 12_454 . ?
Tb1 O5 H5 95.8 . . ?
Tb1 O5 H5 112.3 3_455 . ?
Tb1 O7 H7A 134.6 . . ?
Tb1 O7 H7B 89.0 . . ?
H7A O7 H7B 111.4 . . ?
Tb1 O6 H6A 120.1 . . ?
Tb1 O6 H6B 119.9 . . ?
H6A O6 H6B 120.0 . . ?
C14 N2 C15 108.0 . . ?
C12 N2 C14 128.4(11) . . ?
C12 N2 C15 123.6(11) . . ?
N2 C14 H14 126.0 . . ?
N4 C14 N2 108.0 . . ?
N4 C14 H14 126.0 . . ?
C14 N4 N3 108.0 . . ?
N4 N3 C15 108.0 . . ?
N2 C15 H15 126.0 . . ?
N3 C15 N2 108.0 . . ?
N3 C15 H15 126.0 . . ?
C11 N1 C10 120.0 . . ?
N1 C11 H11 120.0 . . ?
C12 C11 N1 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 C12 C11 114.4(10) . . ?
N2 C12 C13 125.3(10) . . ?
C11 C12 C13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C9 C13 C12 120.0 . . ?
C9 C13 H13 120.0 . . ?
C13 C9 C10 120.0 . . ?
C13 C9 C6 124.0(7) . . ?
C10 C9 C6 115.8(7) . . ?
N1 C10 H10 120.0 . . ?
C9 C10 N1 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C6 C9 122.0(7) . . ?
C5 C6 C7 120.0 . . ?
C7 C6 C9 117.2(6) . . ?
C6 C5 H5A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C4 C8 122.6(8) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C8 117.4(8) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.3(8) . . ?
C7 C2 C1 120.7(8) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 C6 120.0 . . ?
C2 C7 H7 120.0 . . ?
O3 C8 C4 117.0(12) . . ?
O4 C8 O3 124.3(12) . . ?
O4 C8 C4 118.7(12) . . ?
O2 C1 O1 124.9(11) . . ?
O2 C1 C2 119.1(11) . . ?
O1 C1 C2 115.9(12) . . ?

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
Tb1 O3 C8 O4 -60(4) . . . . ?
Tb1 O3 C8 C4 119.1(16) . . . . ?
Tb1 O2 C1 O1 30(3) 5_544 . . . ?
Tb1 O2 C1 C2 -144.1(10) 5_544 . . . ?
Tb1 O1 C1 O2 11(3) 6_444 . . . ?
Tb1 O1 C1 C2 -173.9(10) 6_444 . . . ?
N2 C14 N4 N3 0.0 . . . . ?
N2 C12 C13 C9 173.4(16) . . . . ?
C14 N2 C15 N3 0.0 . . . . ?
C14 N2 C12 C11 30.7(18) . . . . ?
C14 N2 C12 C13 -143.0(12) . . . . ?
C14 N4 N3 C15 0.0 . . . . ?
N4 N3 C15 N2 0.0 . . . . ?
C15 N2 C14 N4 0.0 . . . . ?
C15 N2 C12 C11 -151.6(12) . . . . ?
C15 N2 C12 C13 35(2) . . . . ?
N1 C11 C12 N2 -174.1(14) . . . . ?
N1 C11 C12 C13 0.0 . . . . ?
C11 N1 C10 C9 0.0 . . . . ?
C11 C12 C13 C9 0.0 . . . . ?
C12 N2 C14 N4 178.0(18) . . . . ?
C12 N2 C15 N3 -178.1(17) . . . . ?
C12 C13 C9 C10 0.0 . . . . ?
C12 C13 C9 C6 -175.8(12) . . . . ?
C13 C9 C10 N1 0.0 . . . . ?
C13 C9 C6 C5 -53.0(12) . . . . ?
C13 C9 C6 C7 137.4(8) . . . . ?
C9 C6 C5 C4 -169.4(10) . . . . ?
C9 C6 C7 C2 169.9(10) . . . . ?
C10 N1 C11 C12 0.0 . . . . ?
C10 C9 C6 C5 131.1(8) . . . . ?
C10 C9 C6 C7 -38.6(11) . . . . ?
C6 C9 C10 N1 176.1(11) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C4 C8 -178.7(14) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C8 O3 -175.4(15) . . . . ?
C5 C4 C8 O4 3(3) . . . . ?
C4 C3 C2 C7 0.0 . . . . ?
C4 C3 C2 C1 179.5(12) . . . . ?
C3 C4 C8 O3 6(2) . . . . ?
C3 C4 C8 O4 -175.4(16) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 O2 -16(2) . . . . ?
C3 C2 C1 O1 169.1(12) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C2 C1 O2 163.6(13) . . . . ?
C7 C2 C1 O1 -11.5(19) . . . . ?
C8 C4 C3 C2 178.7(13) . . . . ?
C1 C2 C7 C6 -179.5(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.013 -0.242 0.623 914.4 409.6 '48 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.439
_oxdiff_exptl_absorpt_empirical_full_min 0.378
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.965(16)
2 0.035(16)

