# Supplementary Information (SI) for RSC Advances.
# 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_yop
_database_code_depnum_ccdc_archive 'CCDC 2440026'
loop_
_audit_author_name
_audit_author_address
'DR DHRUBAJYOTI MAJUMDAR'
;TAMRALIPTA MAHAVIDYALAYA
India
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Cl Hg N3 S'
_chemical_formula_sum            'C10 H8 Cl Hg N3 S'
_chemical_formula_weight         438.29
_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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5813(19)
_cell_length_b                   14.597(3)
_cell_length_c                   7.8316(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.946(4)
_cell_angle_gamma                90
_cell_volume                     1163.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.615
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1592 before and 0.0806 after correction.
The Ratio of minimum to maximum transmission is 0.3337.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2062
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            34880
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.189
_diffrn_reflns_theta_max         25.189
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1447
_reflns_number_total             2076
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.689
_refine_diff_density_min         -2.131
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      0.932
_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)+(0.0663P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C2(H2), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_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
Hg1 Hg 0.65147(4) 0.34158(3) 0.27579(5) 0.0529(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8065(3) 0.21106(17) 0.4064(3) 0.0489(6) Uani 1 1 d . . . . .
S1 S 0.4631(3) 0.2970(2) 0.0425(3) 0.0541(7) Uani 1 1 d . . . . .
N1 N 0.7941(7) 0.4626(5) 0.3000(9) 0.0345(17) Uani 1 1 d . . . . .
N2 N 0.6620(8) 0.4126(5) 0.5480(9) 0.044(2) Uani 1 1 d . . . . .
H2A H 0.580864 0.423131 0.555729 0.053 Uiso 1 1 calc R . . . .
H2B H 0.701637 0.375412 0.636494 0.053 Uiso 1 1 calc R . . . .
C6 C 0.8015(8) 0.5197(6) 0.4422(11) 0.031(2) Uani 1 1 d . . . . .
C7 C 0.8575(9) 0.4849(7) 0.1826(12) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.848957 0.447151 0.084459 0.052 Uiso 1 1 calc R . . . .
C5 C 0.8793(9) 0.5994(6) 0.4616(12) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.7325(9) 0.4974(6) 0.5651(11) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.9365(10) 0.5626(7) 0.1988(12) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.980778 0.575085 0.114033 0.055 Uiso 1 1 calc R . . . .
C9 C 0.9483(9) 0.6189(6) 0.3367(12) 0.041(2) Uani 1 1 d . . . . .
H9 H 1.001720 0.670480 0.349703 0.049 Uiso 1 1 calc R . . . .
C2 C 0.7326(10) 0.5580(7) 0.7011(12) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.682970 0.545307 0.779527 0.055 Uiso 1 1 calc R . . . .
C4 C 0.8823(11) 0.6587(7) 0.6074(14) 0.052(3) Uani 1 1 d . . . . .
H4 H 0.934454 0.711092 0.626693 0.063 Uiso 1 1 calc R . . . .
N3 N 0.4788(9) 0.4291(9) -0.2134(13) 0.077(3) Uani 1 1 d . . . . .
C3 C 0.8056(12) 0.6366(8) 0.7202(13) 0.055(3) Uani 1 1 d . . . . .
H3 H 0.803974 0.676726 0.811892 0.067 Uiso 1 1 calc R . . . .
C10 C 0.4740(10) 0.3757(9) -0.1058(14) 0.053(3) 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
Hg1 Cl1 2.539(2) . ?
Hg1 S1 2.394(3) . ?
Hg1 N1 2.297(7) . ?
Hg1 N2 2.346(7) . ?
S1 C10 1.660(13) . ?
N1 C6 1.375(10) . ?
N1 C7 1.320(12) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C1 1.432(11) . ?
C6 C5 1.410(12) . ?
C6 C1 1.397(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(14) . ?
C5 C9 1.401(13) . ?
C5 C4 1.426(13) . ?
C1 C2 1.384(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.336(13) . ?
C9 H9 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.369(14) . ?
C4 H4 0.9300 . ?
C4 C3 1.392(16) . ?
N3 C10 1.160(14) . ?
C3 H3 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
S1 Hg1 Cl1 114.43(10) . . ?
N1 Hg1 Cl1 101.92(19) . . ?
N1 Hg1 S1 131.48(19) . . ?
N1 Hg1 N2 73.7(3) . . ?
N2 Hg1 Cl1 95.8(2) . . ?
N2 Hg1 S1 129.5(2) . . ?
C10 S1 Hg1 98.2(4) . . ?
C6 N1 Hg1 115.0(6) . . ?
C7 N1 Hg1 125.5(6) . . ?
C7 N1 C6 119.2(8) . . ?
Hg1 N2 H2A 109.4 . . ?
Hg1 N2 H2B 109.4 . . ?
H2A N2 H2B 108.0 . . ?
C1 N2 Hg1 111.1(5) . . ?
C1 N2 H2A 109.4 . . ?
C1 N2 H2B 109.4 . . ?
N1 C6 C5 119.3(8) . . ?
N1 C6 C1 119.5(8) . . ?
C1 C6 C5 121.2(8) . . ?
N1 C7 H7 118.5 . . ?
N1 C7 C8 123.0(9) . . ?
C8 C7 H7 118.5 . . ?
C6 C5 C4 118.2(9) . . ?
C9 C5 C6 119.5(8) . . ?
C9 C5 C4 122.3(9) . . ?
C6 C1 N2 119.6(8) . . ?
C2 C1 N2 121.0(8) . . ?
C2 C1 C6 119.4(8) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(9) . . ?
C9 C8 H8 120.2 . . ?
C5 C9 H9 120.4 . . ?
C8 C9 C5 119.2(9) . . ?
C8 C9 H9 120.4 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(9) . . ?
C3 C2 H2 119.9 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.6(10) . . ?
C3 C4 H4 120.7 . . ?
C2 C3 C4 122.3(9) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N3 C10 S1 177.8(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kkk
_database_code_depnum_ccdc_archive 'CCDC 2440027'
loop_
_audit_author_name
_audit_author_address
'DR DHRUBAJYOTI MAJUMDAR'
;TAMRALIPTA MAHAVIDYALAYA
India
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Cl Hg N3 Se'
_chemical_formula_sum            'C10 H8 Cl Hg N3 Se'
_chemical_formula_weight         485.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 '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'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.780(17)
_cell_length_b                   14.69(2)
_cell_length_c                   7.948(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.55(4)
_cell_angle_gamma                90
_cell_volume                     1206(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3642
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.087
_exptl_absorpt_coefficient_mu    15.972
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.1620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1880 before and 0.1123 after correction. The Ratio of minimum to maximum transmission is 0.2174. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1609
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            37667
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         1.971
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1554
_reflns_number_total             2174
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.022
_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)+(0.0523P)²+7.0547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C2(H2), C9(H9), C1(H1), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_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
Hg1 Hg 0.65301(5) 0.34117(3) 0.27567(6) 0.0532(3) Uani 1 1 d . . . . .
Se1 Se 0.45559(12) 0.29411(10) 0.03803(17) 0.0556(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8089(3) 0.21100(19) 0.4052(4) 0.0501(7) Uani 1 1 d . . . . .
N1 N 0.7935(8) 0.4634(6) 0.2980(11) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.6688(9) 0.4116(6) 0.5458(12) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.589529 0.422760 0.554017 0.056 Uiso 1 1 calc R . . . .
H2B H 0.707418 0.373776 0.632297 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8059(10) 0.5194(7) 0.4399(12) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.7412(10) 0.4968(7) 0.5676(14) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.8820(11) 0.5996(7) 0.4620(13) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.9485(10) 0.6186(8) 0.3365(13) 0.038(2) Uani 1 1 d . . . . .
H3 H 1.001014 0.669873 0.349151 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7437(11) 0.5567(7) 0.7018(15) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.697501 0.543876 0.781476 0.051 Uiso 1 1 calc R . . . .
C2 C 0.9357(11) 0.5621(8) 0.1970(15) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.978860 0.574536 0.113545 0.053 Uiso 1 1 calc R . . . .
C9 C 0.8845(13) 0.6572(8) 0.6062(16) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.934587 0.709755 0.623196 0.063 Uiso 1 1 calc R . . . .
C1 C 0.8573(12) 0.4852(8) 0.1806(14) 0.046(3) Uani 1 1 d . . . . .
H1 H 0.848621 0.447270 0.084190 0.055 Uiso 1 1 calc R . . . .
C8 C 0.8167(13) 0.6376(8) 0.7179(15) 0.051(3) Uani 1 1 d . . . . .
H8 H 0.817486 0.678081 0.808169 0.061 Uiso 1 1 calc R . . . .
C10 C 0.4728(11) 0.3817(11) -0.1168(15) 0.054(3) Uani 1 1 d . . . . .
N3 N 0.4816(11) 0.4345(11) -0.2205(15) 0.082(4) 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
Hg1 Se1 2.507(3) . ?
Hg1 Cl1 2.560(4) . ?
Hg1 N1 2.322(9) . ?
Hg1 N2 2.346(9) . ?
Se1 C10 1.825(15) . ?
N1 C5 1.371(13) . ?
N1 C1 1.346(15) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C6 1.458(14) . ?
C5 C6 1.424(14) . ?
C5 C4 1.418(15) . ?
C6 C7 1.377(15) . ?
C4 C3 1.412(15) . ?
C4 C9 1.419(15) . ?
C3 H3 0.9300 . ?
C3 C2 1.361(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(16) . ?
C2 H2 0.9300 . ?
C2 C1 1.395(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.331(18) . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C10 N3 1.155(17) . ?

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
Se1 Hg1 Cl1 114.60(12) . . ?
N1 Hg1 Se1 131.7(2) . . ?
N1 Hg1 Cl1 102.0(2) . . ?
N1 Hg1 N2 73.3(3) . . ?
N2 Hg1 Se1 129.5(2) . . ?
N2 Hg1 Cl1 95.3(3) . . ?
C10 Se1 Hg1 95.0(4) . . ?
C5 N1 Hg1 115.8(7) . . ?
C1 N1 Hg1 125.6(7) . . ?
C1 N1 C5 118.6(9) . . ?
Hg1 N2 H2A 109.1 . . ?
Hg1 N2 H2B 109.1 . . ?
H2A N2 H2B 107.8 . . ?
C6 N2 Hg1 112.5(6) . . ?
C6 N2 H2A 109.1 . . ?
C6 N2 H2B 109.1 . . ?
N1 C5 C6 119.6(10) . . ?
N1 C5 C4 121.2(9) . . ?
C4 C5 C6 119.3(9) . . ?
C5 C6 N2 118.0(9) . . ?
C7 C6 N2 122.1(10) . . ?
C7 C6 C5 119.8(10) . . ?
C5 C4 C9 118.2(10) . . ?
C3 C4 C5 118.0(9) . . ?
C3 C4 C9 123.8(11) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.1(10) . . ?
C2 C3 H3 120.0 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(10) . . ?
C8 C7 H7 120.1 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.2(10) . . ?
C1 C2 H2 120.4 . . ?
C4 C9 H9 119.3 . . ?
C8 C9 C4 121.5(11) . . ?
C8 C9 H9 119.3 . . ?
N1 C1 C2 122.9(11) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(10) . . ?
C9 C8 H8 119.4 . . ?
N3 C10 Se1 177.1(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
