# 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 
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data_VP_8_Tol_220523_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2446065'
_audit_update_record             
;
2025-04-23 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cl2 Hg N4 S2, C2 H6 O S'
_chemical_formula_sum            'C30 H34 Cl2 Hg N4 O S3'
_chemical_formula_weight         834.28

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2166(7)
_cell_length_b                   13.6839(9)
_cell_length_c                   13.6960(9)
_cell_angle_alpha                74.558(2)
_cell_angle_beta                 76.599(2)
_cell_angle_gamma                79.748(2)
_cell_volume                     1607.14(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      24.75

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.109
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_max          0.206
_exptl_absorpt_coefficient_mu    5.180
_shelx_estimated_absorpt_T_min   0.345
_shelx_estimated_absorpt_T_max   0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (BRUKER)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'i-mu-s microfocus source'
_diffrn_measurement_device_type  ?\
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44824
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7971
_reflns_number_gt                4532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker APEX4/SAINT'
_computing_data_reduction        'Bruker APEX4/SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²+3.0316P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7971
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_1 Hg 0.73616(5) 0.22838(3) 0.78213(3) 0.0799(2) Uani 1 1 d . . . . .
Cl3_1 Cl 0.6395(4) 0.2490(2) 0.9587(2) 0.1083(10) Uani 1 1 d . . . . .
Cl4_1 Cl 0.8059(4) 0.04953(19) 0.7740(2) 0.1089(10) Uani 1 1 d . . . . .
S1_1 S 0.5126(2) 0.31872(17) 0.69244(16) 0.0620(5) Uani 1 1 d . . . . .
S2_1 S 0.9554(2) 0.32412(16) 0.67761(17) 0.0615(5) Uani 1 1 d . . . . .
N1_1 N 0.5951(6) 0.2556(4) 0.5123(4) 0.0473(14) Uani 1 1 d . . . . .
N2_1 N 0.3869(7) 0.1962(5) 0.6313(5) 0.0509(15) Uani 1 1 d . . . . .
H1_1 H 0.341(10) 0.175(7) 0.693(8) 0.076 Uiso 1 1 d . U . . .
N3_1 N 1.0792(6) 0.3851(5) 0.7998(5) 0.0499(14) Uani 1 1 d . . . . .
H3_1 H 1.129381 0.325372 0.802596 0.060 Uiso 1 1 calc R U . . .
N4_1 N 0.8849(7) 0.5017(4) 0.7425(5) 0.0487(14) Uani 1 1 d . . . . .
C1_1 C 0.3495(8) 0.1441(5) 0.5677(6) 0.0499(17) Uani 1 1 d . . . . .
C2_1 C 0.2272(9) 0.0916(6) 0.5991(7) 0.060(2) Uani 1 1 d . . . . .
H2_1 H 0.168302 0.087431 0.664802 0.072 Uiso 1 1 calc R U . . .
C3_1 C 0.1935(11) 0.0446(7) 0.5302(9) 0.077(3) Uani 1 1 d . . . . .
H3A_1 H 0.111473 0.007802 0.551370 0.092 Uiso 1 1 calc R U . . .
C4_1 C 0.2756(10) 0.0503(7) 0.4331(8) 0.074(3) Uani 1 1 d . . . . .
H4_1 H 0.249921 0.017118 0.389531 0.088 Uiso 1 1 calc R U . . .
C5_1 C 0.4006(9) 0.1069(6) 0.3979(7) 0.059(2) Uani 1 1 d . . . . .
C6_1 C 0.4385(8) 0.1536(5) 0.4687(5) 0.0478(17) Uani 1 1 d . . . . .
C7_1 C 0.5607(8) 0.2101(5) 0.4384(5) 0.0478(17) Uani 1 1 d . . . . .
C8_1 C 0.6399(10) 0.2236(6) 0.3374(6) 0.061(2) Uani 1 1 d . . . . .
H8_1 H 0.720853 0.261317 0.315570 0.073 Uiso 1 1 calc R U . . .
C9_1 C 0.5966(11) 0.1796(7) 0.2682(7) 0.072(3) Uani 1 1 d . . . . .
H9_1 H 0.647880 0.190723 0.199934 0.086 Uiso 1 1 calc R U . . .
C10_1 C 0.4836(11) 0.1222(7) 0.2980(7) 0.072(2) Uani 1 1 d . . . . .
H10_1 H 0.460543 0.092056 0.251009 0.086 Uiso 1 1 calc R U . . .
C11_1 C 0.5018(8) 0.2514(5) 0.6055(5) 0.0471(16) Uani 1 1 d . . . . .
C12_1 C 0.7314(8) 0.3076(6) 0.4894(6) 0.0546(19) Uani 1 1 d . . . . .
H12_1 H 0.734358 0.324347 0.554120 0.066 Uiso 1 1 calc R U . . .
C13_1 C 0.7202(11) 0.4087(6) 0.4125(7) 0.070(2) Uani 1 1 d . . . . .
H13A_1 H 0.806184 0.442290 0.406032 0.105 Uiso 1 1 calc R U . . .
H13B_1 H 0.630362 0.450640 0.435617 0.105 Uiso 1 1 calc R U . . .
H13C_1 H 0.717053 0.397850 0.346631 0.105 Uiso 1 1 calc R U . . .
C14_1 C 0.9683(8) 0.4102(5) 0.7476(5) 0.0459(16) Uani 1 1 d . . . . .
C15_1 C 1.1202(8) 0.4485(6) 0.8504(5) 0.0505(18) Uani 1 1 d . . . . .
C16_1 C 1.0404(8) 0.5463(6) 0.8424(5) 0.0493(18) Uani 1 1 d . . . . .
C17_1 C 0.9206(8) 0.5750(6) 0.7873(6) 0.0522(18) Uani 1 1 d . . . . .
C18_1 C 0.8746(9) 0.2354(7) 0.4676(8) 0.073(2) Uani 1 1 d . . . . .
H18A_1 H 0.960369 0.269575 0.459866 0.110 Uiso 1 1 calc R U . . .
H18B_1 H 0.878136 0.214988 0.405125 0.110 Uiso 1 1 calc R U . . .
H18C_1 H 0.875500 0.176125 0.523958 0.110 Uiso 1 1 calc R U . . .
C19_1 C 1.2363(9) 0.4171(7) 0.9026(6) 0.062(2) Uani 1 1 d . . . . .
H19_1 H 1.288632 0.351813 0.907119 0.074 Uiso 1 1 calc R U . . .
C20_1 C 1.2743(10) 0.4864(11) 0.9493(7) 0.082(3) Uani 1 1 d . . . . .
H20_1 H 1.352434 0.466128 0.985674 0.099 Uiso 1 1 calc R U . . .
C21_1 C 1.2010(11) 0.5808(10) 0.9428(8) 0.081(3) Uani 1 1 d . . . . .
H21_1 H 1.229071 0.624323 0.975054 0.097 Uiso 1 1 calc R U . . .
C22_1 C 1.0828(10) 0.6159(7) 0.8883(6) 0.065(2) Uani 1 1 d . . . . .
C23_1 C 0.8477(11) 0.6735(6) 0.7760(7) 0.071(2) Uani 1 1 d . . . . .
H23_1 H 0.770596 0.694768 0.738717 0.085 Uiso 1 1 calc R U . . .
C24_1 C 1.0030(13) 0.7139(8) 0.8745(9) 0.085(3) Uani 1 1 d . . . . .
H24_1 H 1.028141 0.761603 0.902996 0.102 Uiso 1 1 calc R U . . .
C25_1 C 0.8920(13) 0.7409(7) 0.8217(9) 0.086(3) Uani 1 1 d . . . . .
H25_1 H 0.841981 0.806977 0.814843 0.103 Uiso 1 1 calc R U . . .
C26_1 C 0.7504(8) 0.5221(6) 0.6943(6) 0.0567(19) Uani 1 1 d . . . . .
H26_1 H 0.745170 0.458063 0.676783 0.068 Uiso 1 1 calc R U . . .
C27_1 C 0.7724(12) 0.6001(7) 0.5918(7) 0.077(3) Uani 1 1 d . . . . .
H27A_1 H 0.687275 0.607273 0.560118 0.116 Uiso 1 1 calc R U . . .
H27B_1 H 0.861811 0.577699 0.547348 0.116 Uiso 1 1 calc R U . . .
H27C_1 H 0.781944 0.664748 0.603183 0.116 Uiso 1 1 calc R U . . .
C28_1 C 0.6050(9) 0.5403(8) 0.7693(8) 0.079(3) Uani 1 1 d . . . . .
H28A_1 H 0.521412 0.544413 0.736942 0.118 Uiso 1 1 calc R U . . .
H28B_1 H 0.601733 0.603151 0.788785 0.118 Uiso 1 1 calc R U . . .
H28C_1 H 0.599515 0.484865 0.829629 0.118 Uiso 1 1 calc R U . . .
S1_2 S 0.1845(3) 0.1078(2) 0.9289(2) 0.0852(8) Uani 1 1 d . . . . .
O1_2 O 0.2034(7) 0.1824(4) 0.8262(4) 0.0732(16) Uani 1 1 d . . . . .
C1_2 C 0.178(2) -0.0080(10) 0.8992(13) 0.158(7) Uani 1 1 d . . . . .
H1A_2 H 0.210424 -0.063781 0.952188 0.237 Uiso 1 1 calc R U . . .
H1B_2 H 0.243533 -0.011043 0.834105 0.237 Uiso 1 1 calc R U . . .
H1C_2 H 0.077171 -0.012635 0.895085 0.237 Uiso 1 1 calc R U . . .
C2_2 C 0.3530(17) 0.0834(16) 0.9635(14) 0.197(11) Uani 1 1 d . . . . .
H2A_2 H 0.345585 0.038303 1.030970 0.296 Uiso 1 1 calc R U . . .
H2B_2 H 0.384656 0.146151 0.964545 0.296 Uiso 1 1 calc R U . . .
H2C_2 H 0.424979 0.051663 0.914689 0.296 Uiso 1 1 calc R U . . .


_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_1 Cl4_1 2.443(3) . ?
Hg1_1 Cl3_1 2.448(3) . ?
Hg1_1 S2_1 2.540(2) . ?
Hg1_1 S1_1 2.596(2) . ?
S1_1 C11_1 1.716(7) . ?
S2_1 C14_1 1.739(7) . ?
N1_1 C11_1 1.357(9) . ?
N1_1 C7_1 1.438(9) . ?
N1_1 C12_1 1.484(9) . ?
N2_1 C11_1 1.336(9) . ?
N2_1 C1_1 1.394(9) . ?
N2_1 H1_1 0.85(9) . ?
N3_1 C14_1 1.326(9) . ?
N3_1 C15_1 1.391(9) . ?
N3_1 H3_1 0.8600 . ?
N4_1 C14_1 1.341(9) . ?
N4_1 C17_1 1.424(9) . ?
N4_1 C26_1 1.486(10) . ?
C1_1 C2_1 1.367(11) . ?
C1_1 C6_1 1.399(11) . ?
C2_1 C3_1 1.390(12) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.359(14) . ?
C3_1 H3A_1 0.9300 . ?
C4_1 C5_1 1.422(13) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C10_1 1.386(13) . ?
C5_1 C6_1 1.428(10) . ?
C6_1 C7_1 1.399(11) . ?
C7_1 C8_1 1.387(11) . ?
C8_1 C9_1 1.409(12) . ?
C8_1 H8_1 0.9300 . ?
C9_1 C10_1 1.338(13) . ?
C9_1 H9_1 0.9300 . ?
C10_1 H10_1 0.9300 . ?
C12_1 C13_1 1.502(11) . ?
C12_1 C18_1 1.522(12) . ?
C12_1 H12_1 0.9800 . ?
C13_1 H13A_1 0.9600 . ?
C13_1 H13B_1 0.9600 . ?
C13_1 H13C_1 0.9600 . ?
C15_1 C19_1 1.368(11) . ?
C15_1 C16_1 1.397(11) . ?
C16_1 C17_1 1.420(11) . ?
C16_1 C22_1 1.421(10) . ?
C17_1 C23_1 1.380(12) . ?
C18_1 H18A_1 0.9600 . ?
C18_1 H18B_1 0.9600 . ?
C18_1 H18C_1 0.9600 . ?
C19_1 C20_1 1.406(13) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.337(16) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.405(14) . ?
C21_1 H21_1 0.9300 . ?
C22_1 C24_1 1.397(15) . ?
C23_1 C25_1 1.404(13) . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.330(16) . ?
C24_1 H24_1 0.9300 . ?
C25_1 H25_1 0.9300 . ?
C26_1 C28_1 1.514(12) . ?
C26_1 C27_1 1.516(12) . ?
C26_1 H26_1 0.9800 . ?
C27_1 H27A_1 0.9600 . ?
C27_1 H27B_1 0.9600 . ?
C27_1 H27C_1 0.9600 . ?
C28_1 H28A_1 0.9600 . ?
C28_1 H28B_1 0.9600 . ?
C28_1 H28C_1 0.9600 . ?
S1_2 O1_2 1.495(6) . ?
S1_2 C2_2 1.679(15) . ?
S1_2 C1_2 1.751(15) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?

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
Cl4_1 Hg1_1 Cl3_1 112.76(10) . . ?
Cl4_1 Hg1_1 S2_1 107.33(10) . . ?
Cl3_1 Hg1_1 S2_1 117.10(9) . . ?
Cl4_1 Hg1_1 S1_1 113.61(9) . . ?
Cl3_1 Hg1_1 S1_1 101.65(10) . . ?
S2_1 Hg1_1 S1_1 104.16(7) . . ?
C11_1 S1_1 Hg1_1 107.7(3) . . ?
C14_1 S2_1 Hg1_1 105.2(2) . . ?
C11_1 N1_1 C7_1 119.9(6) . . ?
C11_1 N1_1 C12_1 118.6(6) . . ?
C7_1 N1_1 C12_1 121.5(6) . . ?
C11_1 N2_1 C1_1 125.1(7) . . ?
C11_1 N2_1 H1_1 124(7) . . ?
C1_1 N2_1 H1_1 109(7) . . ?
C14_1 N3_1 C15_1 124.5(6) . . ?
C14_1 N3_1 H3_1 117.7 . . ?
C15_1 N3_1 H3_1 117.7 . . ?
C14_1 N4_1 C17_1 120.4(6) . . ?
C14_1 N4_1 C26_1 118.3(6) . . ?
C17_1 N4_1 C26_1 121.2(6) . . ?
C2_1 C1_1 N2_1 121.3(7) . . ?
C2_1 C1_1 C6_1 122.3(7) . . ?
N2_1 C1_1 C6_1 116.2(7) . . ?
C1_1 C2_1 C3_1 118.2(9) . . ?
C1_1 C2_1 H2_1 120.9 . . ?
C3_1 C2_1 H2_1 120.9 . . ?
C4_1 C3_1 C2_1 122.6(9) . . ?
C4_1 C3_1 H3A_1 118.7 . . ?
C2_1 C3_1 H3A_1 118.7 . . ?
C3_1 C4_1 C5_1 120.1(8) . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C10_1 C5_1 C4_1 123.6(8) . . ?
C10_1 C5_1 C6_1 118.5(8) . . ?
C4_1 C5_1 C6_1 117.9(8) . . ?
C1_1 C6_1 C7_1 120.7(6) . . ?
C1_1 C6_1 C5_1 118.9(7) . . ?
C7_1 C6_1 C5_1 120.4(7) . . ?
C8_1 C7_1 C6_1 118.9(7) . . ?
C8_1 C7_1 N1_1 122.5(7) . . ?
C6_1 C7_1 N1_1 118.5(6) . . ?
C7_1 C8_1 C9_1 119.4(8) . . ?
C7_1 C8_1 H8_1 120.3 . . ?
C9_1 C8_1 H8_1 120.3 . . ?
C10_1 C9_1 C8_1 121.7(8) . . ?
C10_1 C9_1 H9_1 119.1 . . ?
C8_1 C9_1 H9_1 119.1 . . ?
C9_1 C10_1 C5_1 121.0(8) . . ?
C9_1 C10_1 H10_1 119.5 . . ?
C5_1 C10_1 H10_1 119.5 . . ?
N2_1 C11_1 N1_1 119.2(6) . . ?
N2_1 C11_1 S1_1 116.0(5) . . ?
N1_1 C11_1 S1_1 124.7(5) . . ?
N1_1 C12_1 C13_1 112.9(7) . . ?
N1_1 C12_1 C18_1 111.8(7) . . ?
C13_1 C12_1 C18_1 115.7(7) . . ?
N1_1 C12_1 H12_1 105.1 . . ?
C13_1 C12_1 H12_1 105.1 . . ?
C18_1 C12_1 H12_1 105.1 . . ?
C12_1 C13_1 H13A_1 109.5 . . ?
C12_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C12_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
N3_1 C14_1 N4_1 120.0(6) . . ?
N3_1 C14_1 S2_1 115.5(5) . . ?
N4_1 C14_1 S2_1 124.1(5) . . ?
C19_1 C15_1 N3_1 121.1(7) . . ?
C19_1 C15_1 C16_1 122.0(7) . . ?
N3_1 C15_1 C16_1 116.9(7) . . ?
C15_1 C16_1 C17_1 119.7(6) . . ?
C15_1 C16_1 C22_1 119.1(8) . . ?
C17_1 C16_1 C22_1 121.2(8) . . ?
C23_1 C17_1 C16_1 118.9(7) . . ?
C23_1 C17_1 N4_1 122.8(7) . . ?
C16_1 C17_1 N4_1 118.3(7) . . ?
C12_1 C18_1 H18A_1 109.5 . . ?
C12_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C12_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C15_1 C19_1 C20_1 118.0(9) . . ?
C15_1 C19_1 H19_1 121.0 . . ?
C20_1 C19_1 H19_1 121.0 . . ?
C21_1 C20_1 C19_1 121.7(9) . . ?
C21_1 C20_1 H20_1 119.1 . . ?
C19_1 C20_1 H20_1 119.1 . . ?
C20_1 C21_1 C22_1 121.7(8) . . ?
C20_1 C21_1 H21_1 119.2 . . ?
C22_1 C21_1 H21_1 119.2 . . ?
C24_1 C22_1 C21_1 125.8(9) . . ?
C24_1 C22_1 C16_1 116.6(9) . . ?
C21_1 C22_1 C16_1 117.6(9) . . ?
C17_1 C23_1 C25_1 118.8(10) . . ?
C17_1 C23_1 H23_1 120.6 . . ?
C25_1 C23_1 H23_1 120.6 . . ?
C25_1 C24_1 C22_1 122.0(9) . . ?
C25_1 C24_1 H24_1 119.0 . . ?
C22_1 C24_1 H24_1 119.0 . . ?
C24_1 C25_1 C23_1 122.5(10) . . ?
C24_1 C25_1 H25_1 118.8 . . ?
C23_1 C25_1 H25_1 118.8 . . ?
N4_1 C26_1 C28_1 112.9(7) . . ?
N4_1 C26_1 C27_1 111.6(6) . . ?
C28_1 C26_1 C27_1 116.1(7) . . ?
N4_1 C26_1 H26_1 105.0 . . ?
C28_1 C26_1 H26_1 105.0 . . ?
C27_1 C26_1 H26_1 105.0 . . ?
C26_1 C27_1 H27A_1 109.5 . . ?
C26_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C26_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
C26_1 C28_1 H28A_1 109.5 . . ?
C26_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C26_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
O1_2 S1_2 C2_2 106.2(6) . . ?
O1_2 S1_2 C1_2 103.9(6) . . ?
C2_2 S1_2 C1_2 99.9(11) . . ?
S1_2 C1_2 H1A_2 109.5 . . ?
S1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
S1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
S1_2 C2_2 H2A_2 109.5 . . ?
S1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
S1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?

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
C11_1 N2_1 C1_1 C2_1 -178.1(7) . . . . ?
C11_1 N2_1 C1_1 C6_1 -1.6(10) . . . . ?
N2_1 C1_1 C2_1 C3_1 177.7(7) . . . . ?
C6_1 C1_1 C2_1 C3_1 1.4(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.0(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.7(14) . . . . ?
C3_1 C4_1 C5_1 C10_1 -175.5(9) . . . . ?
C3_1 C4_1 C5_1 C6_1 2.1(12) . . . . ?
C2_1 C1_1 C6_1 C7_1 178.4(7) . . . . ?
N2_1 C1_1 C6_1 C7_1 2.0(10) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0(11) . . . . ?
N2_1 C1_1 C6_1 C5_1 -176.5(6) . . . . ?
C10_1 C5_1 C6_1 C1_1 176.0(7) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.7(11) . . . . ?
C10_1 C5_1 C6_1 C7_1 -2.5(11) . . . . ?
C4_1 C5_1 C6_1 C7_1 179.9(7) . . . . ?
C1_1 C6_1 C7_1 C8_1 -175.6(7) . . . . ?
C5_1 C6_1 C7_1 C8_1 2.8(11) . . . . ?
C1_1 C6_1 C7_1 N1_1 1.7(10) . . . . ?
C5_1 C6_1 C7_1 N1_1 -179.8(6) . . . . ?
C11_1 N1_1 C7_1 C8_1 171.1(7) . . . . ?
C12_1 N1_1 C7_1 C8_1 -8.9(10) . . . . ?
C11_1 N1_1 C7_1 C6_1 -6.1(10) . . . . ?
C12_1 N1_1 C7_1 C6_1 173.8(6) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.5(11) . . . . ?
N1_1 C7_1 C8_1 C9_1 -177.8(7) . . . . ?
C7_1 C8_1 C9_1 C10_1 -2.1(13) . . . . ?
C8_1 C9_1 C10_1 C5_1 2.5(14) . . . . ?
C4_1 C5_1 C10_1 C9_1 177.3(8) . . . . ?
C6_1 C5_1 C10_1 C9_1 -0.2(13) . . . . ?
C1_1 N2_1 C11_1 N1_1 -2.7(11) . . . . ?
C1_1 N2_1 C11_1 S1_1 173.6(6) . . . . ?
C7_1 N1_1 C11_1 N2_1 6.6(10) . . . . ?
C12_1 N1_1 C11_1 N2_1 -173.3(6) . . . . ?
C7_1 N1_1 C11_1 S1_1 -169.4(5) . . . . ?
C12_1 N1_1 C11_1 S1_1 10.7(9) . . . . ?
Hg1_1 S1_1 C11_1 N2_1 107.4(5) . . . . ?
Hg1_1 S1_1 C11_1 N1_1 -76.4(6) . . . . ?
C11_1 N1_1 C12_1 C13_1 -107.7(8) . . . . ?
C7_1 N1_1 C12_1 C13_1 72.4(9) . . . . ?
C11_1 N1_1 C12_1 C18_1 119.8(7) . . . . ?
C7_1 N1_1 C12_1 C18_1 -60.2(9) . . . . ?
C15_1 N3_1 C14_1 N4_1 -1.2(10) . . . . ?
C15_1 N3_1 C14_1 S2_1 172.0(5) . . . . ?
C17_1 N4_1 C14_1 N3_1 4.0(10) . . . . ?
C26_1 N4_1 C14_1 N3_1 -172.7(6) . . . . ?
C17_1 N4_1 C14_1 S2_1 -168.6(5) . . . . ?
C26_1 N4_1 C14_1 S2_1 14.8(9) . . . . ?
Hg1_1 S2_1 C14_1 N3_1 103.9(5) . . . . ?
Hg1_1 S2_1 C14_1 N4_1 -83.2(6) . . . . ?
C14_1 N3_1 C15_1 C19_1 -179.9(7) . . . . ?
C14_1 N3_1 C15_1 C16_1 -1.9(10) . . . . ?
C19_1 C15_1 C16_1 C17_1 -179.9(7) . . . . ?
N3_1 C15_1 C16_1 C17_1 2.1(10) . . . . ?
C19_1 C15_1 C16_1 C22_1 1.1(11) . . . . ?
N3_1 C15_1 C16_1 C22_1 -176.9(6) . . . . ?
C15_1 C16_1 C17_1 C23_1 -177.0(7) . . . . ?
C22_1 C16_1 C17_1 C23_1 2.0(11) . . . . ?
C15_1 C16_1 C17_1 N4_1 0.5(10) . . . . ?
C22_1 C16_1 C17_1 N4_1 179.5(6) . . . . ?
C14_1 N4_1 C17_1 C23_1 173.7(7) . . . . ?
C26_1 N4_1 C17_1 C23_1 -9.7(11) . . . . ?
C14_1 N4_1 C17_1 C16_1 -3.7(10) . . . . ?
C26_1 N4_1 C17_1 C16_1 172.9(6) . . . . ?
N3_1 C15_1 C19_1 C20_1 178.1(7) . . . . ?
C16_1 C15_1 C19_1 C20_1 0.2(11) . . . . ?
C15_1 C19_1 C20_1 C21_1 -0.6(13) . . . . ?
C19_1 C20_1 C21_1 C22_1 -0.4(14) . . . . ?
C20_1 C21_1 C22_1 C24_1 -177.9(9) . . . . ?
C20_1 C21_1 C22_1 C16_1 1.7(13) . . . . ?
C15_1 C16_1 C22_1 C24_1 177.6(7) . . . . ?
C17_1 C16_1 C22_1 C24_1 -1.4(11) . . . . ?
C15_1 C16_1 C22_1 C21_1 -2.0(11) . . . . ?
C17_1 C16_1 C22_1 C21_1 179.1(7) . . . . ?
C16_1 C17_1 C23_1 C25_1 -1.7(12) . . . . ?
N4_1 C17_1 C23_1 C25_1 -179.1(8) . . . . ?
C21_1 C22_1 C24_1 C25_1 -180.0(9) . . . . ?
C16_1 C22_1 C24_1 C25_1 0.5(13) . . . . ?
C22_1 C24_1 C25_1 C23_1 -0.3(16) . . . . ?
C17_1 C23_1 C25_1 C24_1 0.9(15) . . . . ?
C14_1 N4_1 C26_1 C28_1 116.7(8) . . . . ?
C17_1 N4_1 C26_1 C28_1 -60.0(9) . . . . ?
C14_1 N4_1 C26_1 C27_1 -110.5(8) . . . . ?
C17_1 N4_1 C26_1 C27_1 72.8(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2_1 H1_1 O1_2 0.85(9) 1.98(10) 2.789(9) 158(9) . yes
N3_1 H3_1 O1_2 0.86 1.92 2.768(8) 168.0 1_655 yes
C12_1 H12_1 S1_1 0.98 2.44 3.056(8) 121.0 . yes
C2_2 H2A_2 Cl4_1 0.96 2.77 3.662(16) 154.0 2_657 yes

_refine_diff_density_max         1.969
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.131

