# Supplementary Information (SI) for RSC Advances.
# 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_sm_jmd_141_0ma
_database_code_depnum_ccdc_archive 'CCDC 2470765'
loop_
_audit_author_name
_audit_author_address
'Geeta Hundal'
;Guru Nanak Dev University, Amritsar
India
;
_audit_update_record             
;
2025-07-08 deposited with the CCDC.	2026-05-15 downloaded from the CCDC.
;
_audit_creation_date             2024-07-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 Hg I2 N6 O2 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C33 H37 Hg I2 N8 O2 S2'
_chemical_formula_weight         1096.21
_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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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      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+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   10.583(2)
_cell_length_b                   22.795(5)
_cell_length_c                   16.550(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3992.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3626
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.556
_shelx_estimated_absorpt_T_min   0.327
_exptl_absorpt_coefficient_mu    5.546
_exptl_absorpt_correction_T_max  1.052
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23711
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         3.575
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3187
_reflns_number_total             3626
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00104(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.075
_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)+(0.0273P)²+3.2714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 I1-Hg1 \\sim I1A-Hg1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
I1 \\sim I1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
4. Rigid body (RIGU) restrains
 I1A, I1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(I1A)=0.5*(1-FVAR(2))
 Sof(I1)=0.5*FVAR(2)
 Fixed Sof: H5A(0.5) H5B(0.5) H5C(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
6.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), N3(H3), N4(H4)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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
C1 C 0.0147(5) 0.250000 0.5914(3) 0.0558(12) Uani 1 2 d S T P . .
H1 H -0.042694 0.250000 0.548834 0.067 Uiso 1 2 calc R U P . .
C2 C 0.0567(3) 0.30332(15) 0.62243(19) 0.0500(8) Uani 1 1 d . . . . .
C3 C 0.1469(3) 0.30320(15) 0.6820(2) 0.0488(8) Uani 1 1 d . . . . .
C4 C 0.1971(4) 0.250000 0.7099(3) 0.0525(11) Uani 1 2 d S T P . .
C5 C -0.0045(4) 0.3594(2) 0.5915(3) 0.0770(12) Uani 1 1 d . . . . .
H5A H -0.064721 0.349967 0.550156 0.116 Uiso 0.5 1 calc R U P . .
H5B H -0.046612 0.378949 0.635275 0.116 Uiso 0.5 1 calc R U P . .
H5C H 0.059393 0.384759 0.569593 0.116 Uiso 0.5 1 calc R U P . .
C6 C 0.3040(6) 0.250000 0.7708(4) 0.0855(19) Uani 1 2 d S T P . .
H6A H 0.326996 0.210295 0.783332 0.128 Uiso 0.5 1 calc R U P . .
H6B H 0.375665 0.270090 0.748387 0.128 Uiso 0.5 1 calc R U P . .
H6C H 0.277148 0.269615 0.819124 0.128 Uiso 0.5 1 calc R U P . .
C7 C 0.1885(3) 0.36022(17) 0.7195(2) 0.0607(9) Uani 1 1 d . . . . .
H7A H 0.121620 0.389131 0.715158 0.073 Uiso 1 1 calc R U . . .
H7B H 0.207612 0.354431 0.776226 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3420(3) 0.43625(14) 0.6927(2) 0.0486(8) Uani 1 1 d . . . . .
C9 C 0.2915(4) 0.47309(16) 0.7510(2) 0.0608(9) Uani 1 1 d . . . . .
H9 H 0.226819 0.459932 0.784516 0.073 Uiso 1 1 calc R U . . .
C10 C 0.3374(4) 0.52906(17) 0.7591(2) 0.0657(10) Uani 1 1 d . . . . .
H10 H 0.302586 0.553707 0.797926 0.079 Uiso 1 1 calc R U . . .
C11 C 0.4336(4) 0.54954(15) 0.7110(2) 0.0597(9) Uani 1 1 d . . . . .
H11 H 0.462901 0.587785 0.716650 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4859(3) 0.51258(14) 0.6546(2) 0.0493(8) Uani 1 1 d . . . . .
H12 H 0.551913 0.525955 0.622383 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4419(3) 0.45564(13) 0.64470(18) 0.0423(7) Uani 1 1 d . . . . .
C14 C 0.4969(3) 0.41621(14) 0.58515(19) 0.0466(7) Uani 1 1 d . . . . .
H14 H 0.459059 0.379984 0.576128 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7410(3) 0.39540(13) 0.44838(18) 0.0438(7) Uani 1 1 d . . . . .
C16 C 0.9066(3) 0.46316(16) 0.4066(2) 0.0579(9) Uani 1 1 d . . . . .
H16A H 0.929003 0.502895 0.419393 0.087 Uiso 1 1 calc R U . . .
H16B H 0.975350 0.437579 0.420345 0.087 Uiso 1 1 calc R U . . .
H16C H 0.889128 0.460056 0.349815 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2147(7) 0.3292(2) 0.4095(4) 0.130(2) Uani 1 1 d . . . . .
H17A H 0.263231 0.325323 0.360766 0.194 Uiso 1 1 calc R U . . .
H17B H 0.126702 0.323767 0.397462 0.194 Uiso 1 1 calc R U . . .
H17C H 0.241381 0.300062 0.447755 0.194 Uiso 1 1 calc R U . . .
C18 C 0.2340(4) 0.38732(17) 0.4435(2) 0.0615(9) Uani 1 1 d . . . . .
O1 O 0.2998(2) 0.38048(10) 0.67725(15) 0.0629(7) Uani 1 1 d . . . . .
N2 N 0.5953(2) 0.42977(11) 0.54505(16) 0.0481(6) Uani 1 1 d . . . . .
N3 N 0.6360(3) 0.38720(12) 0.49223(18) 0.0549(7) Uani 1 1 d . . . . .
H3 H 0.593794 0.355148 0.487301 0.066 Uiso 1 1 calc R U . . .
N4 N 0.7956(2) 0.44654(11) 0.45199(16) 0.0467(6) Uani 1 1 d . . . . .
H4 H 0.763227 0.472325 0.483774 0.056 Uiso 1 1 calc R U . . .
N5 N 0.2446(3) 0.43182(16) 0.4690(2) 0.0726(9) Uani 1 1 d . . . . .
S1 S 0.80109(9) 0.34007(4) 0.38946(5) 0.0564(2) Uani 1 1 d . . . . .
I1 I 0.4841(4) 0.250000 0.5302(5) 0.0629(12) Uani 0.376(17) 2 d DS TU P A 1
I2 I 0.49402(4) 0.250000 0.26921(3) 0.08453(15) Uani 1 2 d S T P A .
Hg1 Hg 0.65591(2) 0.250000 0.39724(2) 0.05500(9) Uani 1 2 d DS T P . .
I1A I 0.5310(11) 0.250000 0.5505(3) 0.0924(14) Uani 0.624(17) 2 d DS TU 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
C1 H1 0.9300 . ?
C1 C2 1.392(4) 7_565 ?
C1 C2 1.392(4) . ?
C2 C3 1.372(5) . ?
C2 C5 1.522(5) . ?
C3 C4 1.402(4) . ?
C3 C7 1.506(5) . ?
C4 C6 1.515(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6A 0.9601 7_565 ?
C6 H6B 0.9600 7_565 ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 7_565 ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 O1 1.444(4) . ?
C8 C9 1.387(5) . ?
C8 C13 1.394(4) . ?
C8 O1 1.372(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(4) . ?
C13 C14 1.456(4) . ?
C14 H14 0.9300 . ?
C14 N2 1.272(4) . ?
C15 N3 1.341(4) . ?
C15 N4 1.303(4) . ?
C15 S1 1.716(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 N4 1.445(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.454(6) . ?
C18 N5 1.104(5) . ?
N2 N3 1.375(3) . ?
N3 H3 0.8600 . ?
N4 H4 0.8600 . ?
S1 Hg1 2.5676(10) . ?
I1 Hg1 2.854(5) . ?
I2 Hg1 2.7249(6) . ?
Hg1 I1A 2.860(3) . ?

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
C2 C1 H1 119.2 . . ?
C2 C1 H1 119.2 7_565 . ?
C2 C1 C2 121.6(5) . 7_565 ?
C1 C2 C5 118.3(3) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C5 122.6(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 C7 119.8(3) . . ?
C4 C3 C7 120.0(3) . . ?
C3 C4 C3 119.7(4) . 7_565 ?
C3 C4 C6 120.1(2) . . ?
C3 C4 C6 120.1(2) 7_565 . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6A 109.473(5) . 7_565 ?
C4 C6 H6B 109.5(3) . 7_565 ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5(3) . 7_565 ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6A 141.0 . 7_565 ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 7_565 7_565 ?
H6A C6 H6B 55.5 . 7_565 ?
H6A C6 H6C 109.5 7_565 7_565 ?
H6A C6 H6C 109.5 . . ?
H6A C6 H6C 57.0 . 7_565 ?
H6B C6 H6A 55.5 . 7_565 ?
H6B C6 H6B 57.0 . 7_565 ?
H6B C6 H6C 109.5 . . ?
H6B C6 H6C 141.0 . 7_565 ?
H6B C6 H6C 109.5 7_565 7_565 ?
H6C C6 H6A 57.0 . 7_565 ?
H6C C6 H6B 141.0 . 7_565 ?
H6C C6 H6C 55.5 . 7_565 ?
C3 C7 H7A 110.0 . . ?
C3 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O1 C7 C3 108.4(3) . . ?
O1 C7 H7A 110.0 . . ?
O1 C7 H7B 110.0 . . ?
C9 C8 C13 119.8(3) . . ?
O1 C8 C9 124.4(3) . . ?
O1 C8 C13 115.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.9(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C14 119.6(3) . . ?
C12 C13 C8 118.9(3) . . ?
C12 C13 C14 121.5(3) . . ?
C13 C14 H14 119.0 . . ?
N2 C14 C13 122.0(3) . . ?
N2 C14 H14 119.0 . . ?
N3 C15 S1 120.8(2) . . ?
N4 C15 N3 117.9(3) . . ?
N4 C15 S1 121.3(2) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
N5 C18 C17 177.8(5) . . ?
C8 O1 C7 118.1(3) . . ?
C14 N2 N3 114.6(3) . . ?
C15 N3 N2 120.4(3) . . ?
C15 N3 H3 119.8 . . ?
N2 N3 H3 119.8 . . ?
C15 N4 C16 124.9(3) . . ?
C15 N4 H4 117.6 . . ?
C16 N4 H4 117.6 . . ?
C15 S1 Hg1 109.72(11) . . ?
S1 Hg1 S1 106.20(5) . 7_565 ?
S1 Hg1 I1 114.82(8) 7_565 . ?
S1 Hg1 I1 114.82(8) . . ?
S1 Hg1 I2 109.71(2) . . ?
S1 Hg1 I2 109.70(3) 7_565 . ?
S1 Hg1 I1A 108.73(13) 7_565 . ?
S1 Hg1 I1A 108.73(13) . . ?
I2 Hg1 I1 101.48(17) . . ?
I2 Hg1 I1A 113.5(2) . . ?

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
C1 C2 C3 C4 1.0(5) . . . . ?
C1 C2 C3 C7 -176.8(3) . . . . ?
C2 C1 C2 C3 3.8(7) 7_565 . . . ?
C2 C1 C2 C5 -173.3(3) 7_565 . . . ?
C2 C3 C4 C3 -5.7(6) . . . 7_565 ?
C2 C3 C4 C6 175.1(4) . . . . ?
C2 C3 C7 O1 -94.4(4) . . . . ?
C3 C7 O1 C8 169.7(3) . . . . ?
C4 C3 C7 O1 87.9(4) . . . . ?
C5 C2 C3 C4 178.0(4) . . . . ?
C5 C2 C3 C7 0.2(5) . . . . ?
C7 C3 C4 C3 172.1(3) . . . 7_565 ?
C7 C3 C4 C6 -7.1(6) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C8 C13 C14 N2 -173.5(3) . . . . ?
C9 C8 C13 C12 -2.2(5) . . . . ?
C9 C8 C13 C14 178.3(3) . . . . ?
C9 C8 O1 C7 5.5(5) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C11 C12 C13 C8 0.6(5) . . . . ?
C11 C12 C13 C14 -179.9(3) . . . . ?
C12 C13 C14 N2 7.0(5) . . . . ?
C13 C8 C9 C10 2.2(5) . . . . ?
C13 C8 O1 C7 -173.9(3) . . . . ?
C13 C14 N2 N3 179.0(3) . . . . ?
C14 N2 N3 C15 -177.8(3) . . . . ?
O1 C8 C9 C10 -177.1(4) . . . . ?
O1 C8 C13 C12 177.2(3) . . . . ?
O1 C8 C13 C14 -2.3(4) . . . . ?
N3 C15 N4 C16 -177.8(3) . . . . ?
N3 C15 S1 Hg1 2.5(3) . . . . ?
N4 C15 N3 N2 -6.2(5) . . . . ?
N4 C15 S1 Hg1 -177.4(2) . . . . ?
S1 C15 N3 N2 173.8(2) . . . . ?
S1 C15 N4 C16 2.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
