# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2400692'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Hg3 N2 O16 Te4'
_chemical_formula_sum            'Hg3 N2 O16 Te4'
_chemical_formula_weight         1396.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 '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'
Te Te -0.5308 1.6751 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.2209(7)
_cell_length_b                   8.3046(6)
_cell_length_c                   19.3943(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1485.14(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.128
_shelx_estimated_absorpt_T_min   0.113
_exptl_absorpt_coefficient_mu    38.730
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4336
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1542 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.5815.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    6.244
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.668
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1225
_reflns_number_total             1410
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.446
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       0.000084(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1410
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.118
_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)+(0.0079P)²+51.7318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Sof(Te3A)=0.5*(1-FVAR(2))
 Sof(Te3)=0.5*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_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
Hg1 Hg 0.50809(7) 0.2500 0.50068(4) 0.01401(18) Uani 1 2 d S T P A .
Hg2 Hg 0.82620(5) 0.50528(6) 0.54789(3) 0.02169(16) Uani 1 1 d . . . . .
Te1 Te 0.51235(8) 0.52830(9) 0.65851(4) 0.0137(2) Uani 1 1 d . . . . .
Te3 Te 0.8500(7) 0.2500 0.4054(5) 0.0089(11) Uani 0.91(8) 2 d S T P A 1
Te2 Te 0.26670(12) 0.2500 0.63002(6) 0.0130(3) Uani 1 2 d S T P . .
O1 O 0.2855(11) 0.2500 0.5327(5) 0.013(3) Uani 1 2 d S T P . .
O3 O 0.7382(12) 0.2500 0.4873(6) 0.015(3) Uani 1 2 d S T P . .
O5 O 0.5970(8) 0.4930(10) 0.5718(4) 0.0173(18) Uani 1 1 d . U . . .
O2 O 0.3172(8) 0.4926(9) 0.6293(4) 0.0150(17) Uani 1 1 d . . . . .
O6 O 0.4699(12) 0.7500 0.6293(6) 0.012(2) Uani 1 2 d S T P . .
O4 O 0.4671(12) 0.2500 0.6572(7) 0.019(3) Uani 1 2 d S T P . .
O7 O 0.9545(9) 0.4272(11) 0.4406(5) 0.028(2) Uani 1 1 d . U . . .
N2 N 0.8282(17) 0.7500 0.7005(9) 0.027(4) Uani 1 2 d S T P . .
O11 O 0.9622(15) 0.7500 0.7103(8) 0.054(5) Uani 1 2 d S T P . .
O12 O 0.7512(18) 0.7500 0.7488(8) 0.064(5) Uani 1 2 d S T P . .
O10 O 0.7801(15) 0.7500 0.6396(7) 0.038(4) Uani 1 2 d S T P . .
N1 N 0.8239(19) 0.2500 0.6858(10) 0.033(4) Uani 1 2 d S T P . .
O8 O 0.8870(17) 0.2500 0.6273(8) 0.041(4) Uani 1 2 d S T P . .
O9 O 0.7949(13) 0.3791(13) 0.7134(6) 0.052(3) Uani 1 1 d . . . . .
Te3A Te 0.834(12) 0.2500 0.386(12) 0.024(18) Uani 0.09(8) 2 d S T 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
Hg1 O1 2.144(10) . ?
Hg1 O3 2.137(11) . ?
Hg1 O5 2.578(8) . ?
Hg1 O5 2.578(8) 7_565 ?
Hg1 O6 2.529(11) 5_666 ?
Hg2 O3 2.556(6) . ?
Hg2 O5 2.166(8) . ?
Hg2 O7 2.480(9) . ?
Hg2 O7 2.110(8) 5_766 ?
Te1 O5 1.877(8) . ?
Te1 O2 1.909(8) . ?
Te1 O6 1.966(4) . ?
Te1 O4 2.349(2) . ?
Te3 O3 1.893(13) . ?
Te3 O7 1.887(10) 7_565 ?
Te3 O7 1.887(10) . ?
Te2 Te2 0.000(3) 7_565 ?
Te2 O1 1.895(11) . ?
Te2 O2 2.068(7) . ?
Te2 O2 2.068(7) 7_565 ?
Te2 O4 1.921(11) . ?
O1 Te2 1.895(11) 7_565 ?
O3 Hg2 2.556(6) 7_565 ?
O3 Te3A 2.15(18) . ?
O2 Te2 2.068(7) 7_565 ?
O6 Hg1 2.529(11) 5_666 ?
O6 Te1 1.966(4) 7_575 ?
O4 Te1 2.349(2) 7_565 ?
O4 Te2 1.921(11) 7_565 ?
O7 Hg2 2.110(8) 5_766 ?
O7 Te3A 2.12(17) . ?
N2 O11 1.25(2) . ?
N2 O12 1.18(2) . ?
N2 O10 1.26(2) . ?
N1 O8 1.28(2) . ?
N1 O9 1.228(13) . ?
N1 O9 1.228(13) 7_565 ?
Te3A O7 2.12(17) 7_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Hg1 O5 98.6(2) . 7_565 ?
O1 Hg1 O5 98.6(2) . . ?
O1 Hg1 O6 111.5(4) . 5_666 ?
O3 Hg1 O1 170.1(4) . . ?
O3 Hg1 O5 75.5(2) . 7_565 ?
O3 Hg1 O5 75.5(2) . . ?
O3 Hg1 O6 78.4(4) . 5_666 ?
O5 Hg1 O5 103.1(4) . 7_565 ?
O6 Hg1 O5 120.5(2) 5_666 . ?
O6 Hg1 O5 120.5(2) 5_666 7_565 ?
O5 Hg2 O3 75.5(3) . . ?
O5 Hg2 O7 129.2(3) . . ?
O7 Hg2 O3 63.2(3) . . ?
O7 Hg2 O3 125.0(3) 5_766 . ?
O7 Hg2 O5 157.7(3) 5_766 . ?
O7 Hg2 O7 72.6(3) 5_766 . ?
O5 Te1 O2 95.9(3) . . ?
O5 Te1 O6 88.3(4) . . ?
O5 Te1 O4 84.9(4) . . ?
O2 Te1 O6 82.7(4) . . ?
O2 Te1 O4 71.1(3) . . ?
O6 Te1 O4 152.0(4) . . ?
O7 Te3 O3 88.6(5) . . ?
O7 Te3 O3 88.6(5) 7_565 . ?
O7 Te3 O7 102.5(7) 7_565 . ?
Te2 Te2 O1 0(10) 7_565 . ?
Te2 Te2 O2 0(10) 7_565 7_565 ?
Te2 Te2 O2 0(10) 7_565 . ?
Te2 Te2 O4 0(10) 7_565 . ?
O1 Te2 O2 88.4(2) . . ?
O1 Te2 O2 88.5(2) . 7_565 ?
O1 Te2 O4 100.7(5) . . ?
O2 Te2 O2 154.0(4) . 7_565 ?
O4 Te2 O2 77.6(2) . . ?
O4 Te2 O2 77.6(2) . 7_565 ?
Te2 O1 Hg1 112.1(5) 7_565 . ?
Te2 O1 Hg1 112.1(5) . . ?
Te2 O1 Te2 0.00(6) 7_565 . ?
Hg1 O3 Hg2 105.0(3) . 7_565 ?
Hg1 O3 Hg2 105.0(3) . . ?
Hg1 O3 Te3A 121(5) . . ?
Hg2 O3 Hg2 112.1(4) . 7_565 ?
Te3 O3 Hg1 130.0(6) . . ?
Te3 O3 Hg2 102.3(3) . 7_565 ?
Te3 O3 Hg2 102.3(3) . . ?
Te3A O3 Hg2 107(3) . 7_565 ?
Te3A O3 Hg2 107(3) . . ?
Hg2 O5 Hg1 103.5(3) . . ?
Te1 O5 Hg1 118.0(4) . . ?
Te1 O5 Hg2 126.1(4) . . ?
Te1 O2 Te2 111.2(4) . 7_565 ?
Te1 O2 Te2 111.2(4) . . ?
Te2 O2 Te2 0.00(9) 7_565 . ?
Te1 O6 Hg1 105.7(3) 7_575 5_666 ?
Te1 O6 Hg1 105.7(3) . 5_666 ?
Te1 O6 Te1 139.0(6) 7_575 . ?
Te1 O4 Te1 159.5(5) . 7_565 ?
Te2 O4 Te1 100.0(3) 7_565 7_565 ?
Te2 O4 Te1 100.0(3) . 7_565 ?
Te2 O4 Te1 100.0(3) 7_565 . ?
Te2 O4 Te1 100.0(3) . . ?
Te2 O4 Te2 0.00(7) 7_565 . ?
Hg2 O7 Hg2 107.4(3) 5_766 . ?
Hg2 O7 Te3A 137.6(17) 5_766 . ?
Te3 O7 Hg2 137.3(5) . 5_766 ?
Te3 O7 Hg2 105.3(4) . . ?
Te3A O7 Hg2 110(3) . . ?
O11 N2 O10 119.4(17) . . ?
O12 N2 O11 118.3(18) . . ?
O12 N2 O10 122.3(17) . . ?
O9 N1 O8 119.2(10) . . ?
O9 N1 O8 119.2(10) 7_565 . ?
O9 N1 O9 121.6(19) . 7_565 ?
O7 Te3A O3 76(7) 7_565 . ?
O7 Te3A O3 76(7) . . ?
O7 Te3A O7 88(9) 7_565 . ?

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
Te2 Te2 O1 Hg1 0.0(3) 7_565 . . . ?
O3 Te3 O7 Hg2 131.8(8) . . . 5_766 ?
O3 Te3 O7 Hg2 -7.1(5) . . . . ?
O2 Te1 O5 Hg1 -44.4(4) . . . . ?
O2 Te1 O5 Hg2 180.0(5) . . . . ?
O2 Te2 O1 Hg1 77.1(2) . . . . ?
O2 Te2 O1 Hg1 -77.1(2) 7_565 . . . ?
O2 Te2 O1 Te2 0(100) . . . 7_565 ?
O2 Te2 O1 Te2 0(100) 7_565 . . 7_565 ?
O6 Te1 O5 Hg1 -126.9(4) . . . . ?
O6 Te1 O5 Hg2 97.6(5) . . . . ?
O4 Te1 O5 Hg1 26.0(4) . . . . ?
O4 Te1 O5 Hg2 -109.6(5) . . . . ?
O4 Te2 O1 Hg1 0.000(1) . . . . ?
O4 Te2 O1 Te2 0(100) . . . 7_565 ?
O7 Te3 O3 Hg1 -128.7(4) 7_565 . . . ?
O7 Te3 O3 Hg1 128.7(4) . . . . ?
O7 Te3 O3 Hg2 109.3(4) 7_565 . . . ?
O7 Te3 O3 Hg2 6.8(5) . . . . ?
O7 Te3 O3 Hg2 -6.8(5) 7_565 . . 7_565 ?
O7 Te3 O3 Hg2 -109.3(4) . . . 7_565 ?
O7 Te3 O7 Hg2 -95.3(5) 7_565 . . . ?
O7 Te3 O7 Hg2 43.6(11) 7_565 . . 5_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
