# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 2432941'
loop_
_audit_author_name
_audit_author_address
'Mohamed Saber Lassoued'
;Xian Jiaotong University School of Chemistry
China
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Hg4 Se15 Sn4, C6 H4 N2, 2(C3 H4 N)'
_chemical_formula_sum            'C12 H12 Hg4 N4 Se15 Sn4'
_chemical_formula_weight         2673.86
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x, -y, -z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1, z+1/2'
7 '-x+1/2, y+1, -z+1/2'
8 'x+1/2, -y+1/2, -z'
9 '-x, -y, -z'
10 'x, y-1/2, -z-1/2'
11 'x, -y-1/2, z-1/2'
12 '-x, y, z'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y, -z-1/2'
15 'x+1/2, -y, z-1/2'
16 '-x+1/2, y+1/2, z'

_cell_length_a                   21.470(12)
_cell_length_b                   30.073(17)
_cell_length_c                   17.988(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11614(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.33
_exptl_absorpt_coefficient_mu    21.637
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             9136.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27591
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.35
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3740
_reflns_number_total             5200
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         4.741
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.329
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         5200
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0786P)²+444.0291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1567
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 N1-C1
 1.42 with sigma of 0.01
 C1-C2
 1.42 with sigma of 0.01
 C2-C3
 1.42 with sigma of 0.01
 C3-C4
 1.42 with sigma of 0.01
 C4-C5
 1.42 with sigma of 0.01
 C5-N2
 1.42 with sigma of 0.01
 C6'-N3
 1.42 with sigma of 0.01
 C6-N3
 1.42 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C6')
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N1) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) =
Uanis(N2)
4. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H2A(0.5) H2B(0.5) C6'(0.5) C6(0.5) H5A(0.5)
 H5B(0.5)
5.a Rotating group:
 N1(H1A,H1B), N2(H2A,H2B)
5.b Ternary CH refined with riding coordinates:
 C3(H3)
5.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Hg1 Hg 0.5000 0.37850(4) 0.30405(6) 0.0444(3) Uani 1 d . . 2 S T P
Hg2 Hg 0.5000 0.44389(3) 0.09255(6) 0.0363(3) Uani 1 d . . 2 S T P
Sn3 Sn 0.5000 0.34721(5) -0.06012(8) 0.0257(3) Uani 1 d . . 2 S T P
Hg4 Hg 0.40261(3) 0.32037(2) 0.12439(4) 0.0401(2) Uani 1 d . . 1 . . .
Sn1 Sn 0.65765(5) 0.43193(4) 0.22348(7) 0.0325(3) Uani 1 d . . 1 . . .
Sn2 Sn 0.5000 0.26042(5) -0.23711(9) 0.0320(4) Uani 1 d . . 2 S T P
Se1 Se 0.7500 0.48302(8) 0.2500 0.0454(7) Uani 1 d . . 2 S T P
Se2 Se 0.60505(8) 0.41574(7) 0.34540(11) 0.0432(5) Uani 1 d . . 1 . . .
Se3 Se 0.5000 0.29517(8) 0.36548(13) 0.0426(6) Uani 1 d . . 2 S T P
Se4 Se 0.5000 0.36599(8) 0.16148(13) 0.0294(5) Uani 1 d . . 2 S T P
Se5 Se 0.39970(9) 0.48482(7) 0.14066(14) 0.0589(7) Uani 1 d . . 1 . . .
Se6 Se 0.5000 0.43081(7) -0.05083(13) 0.0353(6) Uani 1 d . . 2 S T P
Se7 Se 0.40227(8) 0.30974(6) -0.02076(10) 0.0407(5) Uani 1 d . . 1 . . .
Se8 Se 0.30146(8) 0.36465(7) 0.15906(13) 0.0508(5) Uani 1 d . . 1 . . .
Se9 Se 0.39998(9) 0.24193(6) 0.19037(11) 0.0424(5) Uani 1 d . . 1 . . .
Se10 Se 0.5000 0.34251(8) -0.20130(14) 0.0478(7) Uani 1 d . . 2 S T P
N1 N 0.5000 0.2861(13) 0.545(3) 0.163(8) Uani 1 d . . 2 DS T P
H1A H 0.5262 0.2728 0.5760 0.195 Uiso 0.50 d . . 1 GR . .
H1B H 0.4630 0.2733 0.5530 0.195 Uiso 0.50 d . . 1 GR . .
N3 N 0.1671(8) 0.3049(6) 0.1618(9) 0.060(5) Uani 1 d . . 1 D . .
H3A H 0.1299 0.2977 0.1815 0.072 Uiso 1 calc . . 1 R . .
H3B H 0.1877 0.3272 0.1846 0.072 Uiso 1 calc . . 1 R . .
C7 C 0.2243(11) 0.2706(9) 0.0581(15) 0.074(7) Uani 1 d . . 1 . U .
N2 N 0.5000 0.4905(19) 0.704(3) 0.163(8) Uani 1 d . . 2 DS T P
H2A H 0.4815 0.5161 0.7121 0.195 Uiso 0.50 d . . 1 GR . .
H2B H 0.4804 0.4704 0.7308 0.195 Uiso 0.50 d . . 1 GR . .
C1 C 0.5000 0.3331(14) 0.556(4) 0.163(8) Uani 1 d . . 2 DS TU P
C6' C 0.1766(17) 0.2984(12) 0.0840(10) 0.044(9) Uani 0.50 d . . 1 D U .
C6 C 0.2024(15) 0.2710(9) 0.125(2) 0.044(9) Uani 0.50 d . . 1 D U .
C8 C 0.261(2) 0.2378(14) 0.015(3) 0.140(15) Uani 1 d . . 1 . U .
C4 C 0.5000 0.4304(17) 0.619(3) 0.163(8) Uani 1 d . . 2 DS TU P
C5 C 0.5000 0.4773(17) 0.629(3) 0.163(8) Uani 1 d . . 2 DS TU P
H5A H 0.5365 0.4896 0.6043 0.195 Uiso 0.50 calc . . 1 R . .
H5B H 0.4635 0.4896 0.6043 0.195 Uiso 0.50 calc . . 1 R . .
C2 C 0.5000 0.3790(13) 0.573(4) 0.163(8) Uani 1 d . . 2 DS TU P
C3 C 0.5340(19) 0.4180(12) 0.554(2) 0.163(8) Uani 1 d . . 1 D U .
H3 H 0.5694 0.4277 0.5241 0.195 Uiso 1 calc . . 1 R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Se2 2.626(2) . ?
Hg1 Se2 2.626(2) 12_655 ?
Hg1 Se3 2.739(3) . ?
Hg1 Se4 2.592(3) . ?
Hg2 Se4 2.651(3) . ?
Hg2 Se5 2.627(2) . ?
Hg2 Se5 2.627(2) 12_655 ?
Hg2 Se6 2.609(3) . ?
Sn3 Se6 2.520(3) . ?
Sn3 Se7 2.485(2) . ?
Sn3 Se7 2.485(2) 12_655 ?
Sn3 Se10 2.543(3) . ?
Hg4 Se4 2.5881(18) . ?
Hg4 Se7 2.630(2) . ?
Hg4 Se8 2.623(2) . ?
Hg4 Se9 2.641(2) . ?
Sn1 Se1 2.554(2) . ?
Sn1 Se2 2.514(3) . ?
Sn1 Se5 2.503(2) 12_655 ?
Sn1 Se8 2.491(2) 12_655 ?
Sn2 Se3 2.490(3) 2_654 ?
Sn2 Se9 2.514(2) 11_565 ?
Sn2 Se9 2.514(2) 2_654 ?
Sn2 Se10 2.552(3) . ?
Se1 Sn1 2.554(2) 7_645 ?
Se3 Sn2 2.490(3) 2_655 ?
Se4 Hg4 2.5881(18) 12_655 ?
Se5 Sn1 2.503(2) 12_655 ?
Se8 Sn1 2.491(2) 12_655 ?
Se9 Sn2 2.514(2) 2_655 ?
N1 C1 1.423(10) . ?
N3 C6' 1.428(10) . ?
N3 C6 1.430(10) . ?
C7 C6' 1.40(4) . ?
C7 C6 1.30(4) . ?
C7 C8 1.38(5) 13 ?
C7 C8 1.48(5) . ?
N2 C5 1.420(10) . ?
C1 C2 1.417(10) . ?
C6' C6 1.24(5) . ?
C8 C7 1.38(5) 13 ?
C8 C8 1.03(7) 13 ?
C4 C5 1.422(10) . ?
C4 C2 1.76(7) . ?
C4 C3 1.428(10) . ?
C4 C3 1.428(10) 12_655 ?
C2 C3 1.423(10) 12_655 ?
C2 C3 1.423(10) . ?
C3 C3 1.46(8) 12_655 ?

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
Se2 Hg1 Se2 118.41(10) . 12_655 ?
Se2 Hg1 Se3 106.02(6) . . ?
Se2 Hg1 Se3 106.02(6) 12_655 . ?
Se4 Hg1 Se2 110.01(5) . 12_655 ?
Se4 Hg1 Se2 110.01(5) . . ?
Se4 Hg1 Se3 105.44(9) . . ?
Se5 Hg2 Se4 105.07(6) . . ?
Se5 Hg2 Se4 105.07(6) 12_655 . ?
Se5 Hg2 Se5 110.12(12) 12_655 . ?
Se6 Hg2 Se4 109.22(8) . . ?
Se6 Hg2 Se5 113.35(7) . . ?
Se6 Hg2 Se5 113.35(7) . 12_655 ?
Se6 Sn3 Se10 96.99(9) . . ?
Se7 Sn3 Se6 115.70(6) 12_655 . ?
Se7 Sn3 Se6 115.70(6) . . ?
Se7 Sn3 Se7 115.23(11) 12_655 . ?
Se7 Sn3 Se10 105.03(6) 12_655 . ?
Se7 Sn3 Se10 105.03(6) . . ?
Se4 Hg4 Se7 108.82(7) . . ?
Se4 Hg4 Se8 109.79(7) . . ?
Se4 Hg4 Se9 112.01(7) . . ?
Se7 Hg4 Se9 109.72(7) . . ?
Se8 Hg4 Se7 107.19(7) . . ?
Se8 Hg4 Se9 109.20(7) . . ?
Se2 Sn1 Se1 107.60(6) . . ?
Se5 Sn1 Se1 96.36(8) 12_655 . ?
Se5 Sn1 Se2 114.92(9) 12_655 . ?
Se8 Sn1 Se1 107.57(8) 12_655 . ?
Se8 Sn1 Se2 114.00(9) 12_655 . ?
Se8 Sn1 Se5 114.37(10) 12_655 12_655 ?
Se3 Sn2 Se9 111.45(7) 2_654 2_654 ?
Se3 Sn2 Se9 111.45(7) 2_654 11_565 ?
Se3 Sn2 Se10 117.55(11) 2_654 . ?
Se9 Sn2 Se9 117.37(12) 2_654 11_565 ?
Se9 Sn2 Se10 99.10(6) 11_565 . ?
Se9 Sn2 Se10 99.10(6) 2_654 . ?
Sn1 Se1 Sn1 106.01(11) . 7_645 ?
Sn1 Se2 Hg1 102.78(8) . . ?
Sn2 Se3 Hg1 108.38(10) 2_655 . ?
Hg1 Se4 Hg2 109.54(9) . . ?
Hg4 Se4 Hg1 109.39(6) 12_655 . ?
Hg4 Se4 Hg1 109.39(6) . . ?
Hg4 Se4 Hg2 110.35(7) 12_655 . ?
Hg4 Se4 Hg2 110.35(7) . . ?
Hg4 Se4 Hg4 107.78(10) 12_655 . ?
Sn1 Se5 Hg2 107.55(8) 12_655 . ?
Sn3 Se6 Hg2 102.47(9) . . ?
Sn3 Se7 Hg4 103.02(7) . . ?
Sn1 Se8 Hg4 103.36(7) 12_655 . ?
Sn2 Se9 Hg4 103.88(7) 2_655 . ?
Sn3 Se10 Sn2 107.81(10) . . ?
C6' N3 C6 51(2) . . ?
C6' C7 C8 164(3) . . ?
C6 C7 C6' 55(2) . . ?
C6 C7 C8 133(3) . . ?
C6 C7 C8 167(3) . 13 ?
C8 C7 C6' 126(3) 13 . ?
C8 C7 C8 42(3) 13 . ?
C2 C1 N1 175(7) . . ?
C7 C6' N3 121(3) . . ?
C6 C6' N3 64.3(12) . . ?
C6 C6' C7 59(2) . . ?
C7 C6 N3 129(3) . . ?
C6' C6 N3 64.2(12) . . ?
C6' C6 C7 67(3) . . ?
C7 C8 C7 138(3) 13 . ?
C8 C8 C7 63(5) 13 . ?
C8 C8 C7 75(5) 13 13 ?
C5 C4 C2 158(5) . . ?
C5 C4 C3 111(4) . 12_655 ?
C5 C4 C3 111(4) . . ?
C3 C4 C2 51.9(18) . . ?
C3 C4 C2 51.9(18) 12_655 . ?
C3 C4 C3 62(4) 12_655 . ?
N2 C5 C4 113(5) . . ?
C1 C2 C4 165(6) . . ?
C1 C2 C3 139(4) . . ?
C1 C2 C3 139(4) . 12_655 ?
C3 C2 C4 52.1(18) 12_655 . ?
C3 C2 C4 52.1(18) . . ?
C3 C2 C3 62(4) . 12_655 ?
C4 C3 C3 59.2(19) . 12_655 ?
C2 C3 C4 76(4) . . ?
C2 C3 C3 59.1(19) . 12_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT602_1                   
;
PROBLEM:Solvent Accessible VOID(S) in the Unit Cell ....          ! Check 
RESPONSE:This is due to some disorder in organic part.
However, this alert do not affect the main results in this manuscript.
;
# end Validation Reply Form
