# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2489857'
loop_
_audit_author_name
_audit_author_address
'Chaohui He'
;North University of China
China
;
_audit_update_record             
;
2025-09-19 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_I                   
;
PROBLEM: Solvent Accessible VOID(S) in the Unit Cell ....          ! Check
RESPONSE: The PLAT602 alert regarding solvent-accessible voids is expected for this MOF material. The voids are inherent to the framework?s  and were intentionally designed to achieve porosity. 
;
# Added during the CSD deposition process: Friday 19 September 2025 08:57 AM
# end Validation Reply Form

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C16 In N2 O8'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C16 In N2 O8'
_chemical_formula_weight         463
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_h-m   'P 42/m m c'
_symmetry_space_group_name_hall  '-P 4c;-2'
_symmetry_int_tables_number      131

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z+1/2
4 y,-x,z+1/2
5 -x,y,-z
6 x,-y,-z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 x,y,-z
11 y,-x,-z+1/2
12 -y,x,-z+1/2
13 x,-y,z
14 -x,y,z
15 -y,-x,z+1/2
16 y,x,z+1/2

_cell_length_a                   9.9607
_cell_length_b                   9.9607
_cell_length_c                   18.0472
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1790.564

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_z            2

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    298
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    0.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_f_000             446.0

_exptl_absorpt_coefficient_mu    5.497
_exptl_crystal_description       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_t_min  ?
_exptl_absorpt_correction_t_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         ?
_diffrn_radiation_wavelength     1.54059
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  Bruker
_diffrn_detector                 MYTHEN_1K
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            ?
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_r_equivalents  ?
_diffrn_reflns_av_uneti/neti     ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_pd_proc_ls_prof_R_factor        0.035
_pd_proc_ls_prof_wR_factor       0.047
_pd_proc_ls_prof_wR_expected     0.027
_refine_ls_goodness_of_fit_all   1.76
_refine_ls_R_I_factor            0.059

_reflns_number_total             ?
_reflns_number_gt                ?
_reflns_threshold_expression     ?

_refine_ls_structure_factor_coef ?
_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_gt          ?
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_ref         ?
_refine_ls_goodness_of_fit_ref   ?
_refine_ls_goodness_of_fit_gt    ?
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         ?
_refine_ls_number_parameters     308
_refine_ls_number_restraints     173
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    none
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_u_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.5 0.5 0.25 Uiso 0.0127 2 1 d . . .
O1 O 0.3595 0.5 0.15617 Uiso 0.0127 8 1 d . . .
C3 C 0.12082 0.5 0.15849 Uiso 0.0127 8 1 d . . .
C5 C 0.25359 0.5 0.19202 Uiso 0.0127 8 1 d . . .
C2 C 0.11899 0.5 0.08177 Uiso 0.0127 8 1 d . . .
O2 O 0.27884 0.5 0.25849 Uiso 0.0127 8 1 d . . .
C4 C 0 0.5 0.19881 Uiso 0.0127 4 1 d . . .
C1 C 0 0.5 0.04143 Uiso 0.0127 4 1 d . . .
N1 N 0 0.5 0.27818 Uiso 0.0127 4 1 d . . .


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
In1 O1 2.19682 1_555 1_555
In1 O2 2.20823 1_555 1_555
In1 C5 2.66816 1_555 1_555
O1 C5 1.23753 1_555 1_555
O1 O2 2.01380 1_555 1_555
O1 In1 2.19682 1_555 1_555
O1 C3 2.37779 1_555 1_555
O1 C2 2.74627 1_555 1_555
C3 C2 1.38470 1_555 1_555
C3 C4 1.40634 1_555 1_555
C3 C5 1.45435 1_555 1_555
C3 O1 2.37779 1_555 1_555
C3 O2 2.39467 1_555 1_555
C3 C1 2.43134 1_555 1_555
C5 O2 1.22568 1_555 1_555
C5 O1 1.23753 1_555 1_555
C5 C3 1.45435 1_555 1_555
C5 C2 2.39926 1_555 1_555
C5 C4 2.52890 1_555 1_555
C5 In1 2.66816 1_555 1_555
C2 C3 1.38470 1_555 1_555
C2 C1 1.39096 1_555 1_555
C2 C5 2.39926 1_555 1_555
C2 C4 2.42205 1_555 1_555
C2 O1 2.74627 1_555 1_555
O2 C5 1.22568 1_555 1_555
O2 O1 2.01380 1_555 1_555
O2 In1 2.20823 1_555 1_555
O2 C3 2.39467 1_555 1_555
O2 C4 2.97896 1_555 1_555
C4 C3 1.40634 1_555 1_555
C4 C2 2.42205 1_555 1_555
C4 C5 2.52890 1_555 1_555
C4 C1 2.84027 1_555 1_555
C4 O2 2.97896 1_555 1_555
C1 C2 1.39096 1_555 1_555
C1 C3 2.43134 1_555 1_555
C1 C4 2.84027 1_555 1_555
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_2
_geom_angle_site_symmetry_3
O2 In1 O1 54.407 1_555 1_555 1_555
C5 In1 O2 27.068 1_555 1_555 1_555
C5 In1 O1 27.338 1_555 1_555 1_555
O2 O1 C5 34.966 1_555 1_555 1_555
In1 O1 O2 63.085 1_555 1_555 1_555
In1 O1 C5 98.051 1_555 1_555 1_555
C3 O1 In1 128.563 1_555 1_555 1_555
C3 O1 O2 65.478 1_555 1_555 1_555
C3 O1 C5 30.512 1_555 1_555 1_555
C2 O1 C3 30.279 1_555 1_555 1_555
C2 O1 In1 158.842 1_555 1_555 1_555
C2 O1 O2 95.756 1_555 1_555 1_555
C2 O1 C5 60.791 1_555 1_555 1_555
C4 C3 C2 120.405 1_555 1_555 1_555
C5 C3 C4 124.254 1_555 1_555 1_555
C5 C3 C2 115.341 1_555 1_555 1_555
O1 C3 C5 25.596 1_555 1_555 1_555
O1 C3 C4 149.850 1_555 1_555 1_555
O1 C3 C2 89.745 1_555 1_555 1_555
O2 C3 O1 49.916 1_555 1_555 1_555
O2 C3 C5 24.319 1_555 1_555 1_555
O2 C3 C4 99.934 1_555 1_555 1_555
O2 C3 C2 139.661 1_555 1_555 1_555
C1 C3 O2 168.575 1_555 1_555 1_555
C1 C3 O1 118.659 1_555 1_555 1_555
C1 C3 C5 144.255 1_555 1_555 1_555
C1 C3 C4 91.491 1_555 1_555 1_555
C1 C3 C2 28.914 1_555 1_555 1_555
O1 C5 O2 109.680 1_555 1_555 1_555
C3 C5 O1 123.892 1_555 1_555 1_555
C3 C5 O2 126.428 1_555 1_555 1_555
C2 C5 C3 31.440 1_555 1_555 1_555
C2 C5 O1 92.452 1_555 1_555 1_555
C2 C5 O2 157.868 1_555 1_555 1_555
C4 C5 C2 58.804 1_555 1_555 1_555
C4 C5 C3 27.365 1_555 1_555 1_555
C4 C5 O1 151.257 1_555 1_555 1_555
C4 C5 O2 99.064 1_555 1_555 1_555
In1 C5 C4 154.133 1_555 1_555 1_555
In1 C5 C2 147.063 1_555 1_555 1_555
In1 C5 C3 178.503 1_555 1_555 1_555
In1 C5 O1 54.610 1_555 1_555 1_555
In1 C5 O2 55.069 1_555 1_555 1_555
C1 C2 C3 122.315 1_555 1_555 1_555
C5 C2 C1 155.533 1_555 1_555 1_555
C5 C2 C3 33.219 1_555 1_555 1_555
C4 C2 C5 63.271 1_555 1_555 1_555
C4 C2 C1 92.263 1_555 1_555 1_555
C4 C2 C3 30.052 1_555 1_555 1_555
O1 C2 C4 90.028 1_555 1_555 1_555
O1 C2 C5 26.757 1_555 1_555 1_555
O1 C2 C1 177.709 1_555 1_555 1_555
O1 C2 C3 59.976 1_555 1_555 1_555
O1 O2 C5 35.354 1_555 1_555 1_555
In1 O2 O1 62.508 1_555 1_555 1_555
In1 O2 C5 97.862 1_555 1_555 1_555
C3 O2 In1 127.115 1_555 1_555 1_555
C3 O2 O1 64.607 1_555 1_555 1_555
C3 O2 C5 29.252 1_555 1_555 1_555
C4 O2 C3 27.711 1_555 1_555 1_555
C4 O2 In1 154.826 1_555 1_555 1_555
C4 O2 O1 92.318 1_555 1_555 1_555
C4 O2 C5 56.963 1_555 1_555 1_555
C2 C4 C3 29.543 1_555 1_555 1_555
C5 C4 C2 57.925 1_555 1_555 1_555
C5 C4 C3 28.382 1_555 1_555 1_555
C1 C4 C5 87.223 1_555 1_555 1_555
C1 C4 C2 29.298 1_555 1_555 1_555
C1 C4 C3 58.841 1_555 1_555 1_555
O2 C4 C1 111.196 1_555 1_555 1_555
O2 C4 C5 23.973 1_555 1_555 1_555
O2 C4 C2 81.898 1_555 1_555 1_555
O2 C4 C3 52.355 1_555 1_555 1_555
C3 C1 C2 28.772 1_555 1_555 1_555
C4 C1 C3 29.668 1_555 1_555 1_555
C4 C1 C2 58.440 1_555 1_555 1_555

#=======================================================================

# 11. STRUCTURE-FACTOR LIST

