# Supplementary Information (SI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1063729'
loop_
_audit_author_name
_audit_author_address
'Ertan Sahin'
;Ataturk University
T?rkiye
;
_audit_update_record             
;
2025-12-07 deposited with the CCDC.	2026-02-20 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         'C12 H10 Cl4 Hg2 N4 O'
_chemical_formula_sum            'C12 H10 Cl4 Hg2 N4 O'
_chemical_formula_weight         769.22

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'

_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                   7.5880(2)
_cell_length_b                   7.9310(2)
_cell_length_c                   16.2640(5)
_cell_angle_alpha                86.363(5)
_cell_angle_beta                 87.854(5)
_cell_angle_gamma                69.099(3)
_cell_volume                     912.41(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4067
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      25.66

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.800
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    17.397
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.316
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_process_details   'CrysAlis PRO, 2011, Agilent Technologies Ltd'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus'
_diffrn_measurement_device_type  'Rigaku XtaLAB'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            19306
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.510
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3718
_reflns_number_gt                3037
_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       'CrystalClear-SM Expert(Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert(Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert(Rigaku, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 1999)'


_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)+1.8271P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0077(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3718
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_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
Hg2 Hg 0.59611(4) 0.17513(4) 1.18819(2) 0.04629(13) Uani 1 1 d . . . . .
Hg1 Hg 0.89792(5) 0.81252(4) 0.67893(2) 0.04986(13) Uani 1 1 d . . . . .
Cl1 Cl 0.5801(3) 0.9666(3) 0.63860(15) 0.0669(6) Uani 1 1 d . . . . .
Cl2 Cl 1.0545(3) 1.0107(3) 0.72468(15) 0.0628(6) Uani 1 1 d . . . . .
Cl3 Cl 0.5201(3) 0.4501(3) 1.24870(12) 0.0549(5) Uani 1 1 d . . . . .
Cl4 Cl 0.6187(3) -0.0953(3) 1.13309(14) 0.0635(6) Uani 1 1 d . . . . .
O1 O 0.8171(8) 0.7027(7) 0.8270(3) 0.0497(13) Uani 1 1 d . . . . .
N1 N 1.1022(9) 0.6602(8) 0.5689(4) 0.0468(16) Uani 1 1 d . . . . .
N2 N 1.0397(8) 0.5019(7) 0.7117(3) 0.0364(13) Uani 1 1 d . . . . .
N3 N 1.0036(9) 0.4290(8) 0.7861(4) 0.0436(16) Uani 1 1 d . . . . .
H3N H 1.056(12) 0.319(11) 0.799(5) 0.065 Uiso 1 1 d . U . . .
N4 N 0.7177(9) 0.2962(8) 1.0569(4) 0.0483(16) Uani 1 1 d . . . . .
C1 C 1.1309(14) 0.7326(11) 0.4943(5) 0.063(2) Uani 1 1 d . . . . .
H1 H 1.071243 0.856397 0.483987 0.076 Uiso 1 1 calc R U . . .
C2 C 1.2425(12) 0.6345(11) 0.4331(5) 0.054(2) Uani 1 1 d . . . . .
H2 H 1.258239 0.690051 0.382691 0.064 Uiso 1 1 calc R U . . .
C3 C 1.3297(11) 0.4534(10) 0.4484(5) 0.0475(19) Uani 1 1 d . . . . .
H3 H 1.406192 0.382654 0.408169 0.057 Uiso 1 1 calc R U . . .
C4 C 1.3037(11) 0.3758(10) 0.5236(5) 0.0458(18) Uani 1 1 d . . . . .
H4 H 1.362314 0.252108 0.534667 0.055 Uiso 1 1 calc R U . . .
C5 C 1.1906(10) 0.4821(9) 0.5824(4) 0.0368(16) Uani 1 1 d . . . . .
C6 C 1.1586(10) 0.4036(10) 0.6614(4) 0.0420(17) Uani 1 1 d . . . . .
H6 H 1.224275 0.282213 0.675317 0.050 Uiso 1 1 calc R U . . .
C7 C 0.8791(10) 0.5379(10) 0.8391(4) 0.0379(16) Uani 1 1 d . . . . .
C8 C 0.8285(10) 0.4469(9) 0.9143(4) 0.0403(17) Uani 1 1 d . . . . .
C9 C 0.8313(11) 0.2722(10) 0.9182(5) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.869882 0.201887 0.872689 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7638(10) 0.5478(10) 0.9830(4) 0.0433(18) Uani 1 1 d . . . . .
H10 H 0.756772 0.667399 0.981922 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7102(12) 0.4696(11) 1.0527(4) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.667410 0.538232 1.098572 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7769(13) 0.2023(11) 0.9900(5) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.781652 0.083357 0.991866 0.070 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
Hg2 Cl3 2.3212(19) . ?
Hg2 Cl4 2.324(2) . ?
Hg2 N4 2.561(6) . ?
Hg2 Cl2 2.904(2) 2_767 ?
Hg1 N2 2.345(5) . ?
Hg1 Cl1 2.377(2) . ?
Hg1 N1 2.407(6) . ?
Hg1 Cl2 2.446(2) . ?
Hg1 O1 2.635(5) . ?
O1 C7 1.226(8) . ?
N1 C5 1.338(8) . ?
N1 C1 1.352(9) . ?
N2 C6 1.272(8) . ?
N2 N3 1.367(7) . ?
N3 C7 1.355(9) . ?
N3 H3N 0.84(8) . ?
N4 C10 1.329(9) . ?
N4 C11 1.354(9) . ?
C1 C2 1.371(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.441(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.487(9) . ?
C8 C9 1.376(10) . ?
C8 C12 1.386(9) . ?
C9 C10 1.372(10) . ?
C9 H9 0.9300 . ?
C12 C11 1.376(10) . ?
C12 H10 0.9300 . ?
C11 H11 0.9300 . ?
C10 H12 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
Cl3 Hg2 Cl4 170.09(8) . . ?
Cl3 Hg2 N4 91.70(15) . . ?
Cl4 Hg2 N4 94.27(15) . . ?
Cl3 Hg2 Cl2 96.91(7) . 2_767 ?
Cl4 Hg2 Cl2 89.68(7) . 2_767 ?
N4 Hg2 Cl2 101.25(15) . 2_767 ?
N2 Hg1 Cl1 126.26(15) . . ?
N2 Hg1 N1 68.58(19) . . ?
Cl1 Hg1 N1 113.58(16) . . ?
N2 Hg1 Cl2 117.48(15) . . ?
Cl1 Hg1 Cl2 114.07(8) . . ?
N1 Hg1 Cl2 102.79(16) . . ?
N2 Hg1 O1 64.55(18) . . ?
Cl1 Hg1 O1 96.07(14) . . ?
N1 Hg1 O1 133.07(18) . . ?
Cl2 Hg1 O1 96.50(13) . . ?
Hg1 Cl2 Hg2 114.62(8) . 2_767 ?
C7 O1 Hg1 113.6(4) . . ?
C5 N1 C1 116.8(6) . . ?
C5 N1 Hg1 115.6(4) . . ?
C1 N1 Hg1 127.4(5) . . ?
C6 N2 N3 120.3(6) . . ?
C6 N2 Hg1 119.1(4) . . ?
N3 N2 Hg1 120.5(4) . . ?
C7 N3 N2 118.9(6) . . ?
C7 N3 H3N 120(6) . . ?
N2 N3 H3N 121(6) . . ?
C10 N4 C11 117.5(7) . . ?
C10 N4 Hg2 123.8(5) . . ?
C11 N4 Hg2 118.6(5) . . ?
N1 C1 C2 123.9(8) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.0(7) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 119.5(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 122.2(6) . . ?
N1 C5 C6 117.1(6) . . ?
C4 C5 C6 120.7(7) . . ?
N2 C6 C5 119.4(6) . . ?
N2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O1 C7 N3 121.6(6) . . ?
O1 C7 C8 122.1(6) . . ?
N3 C7 C8 116.2(6) . . ?
C9 C8 C12 117.9(7) . . ?
C9 C8 C7 124.0(7) . . ?
C12 C8 C7 117.9(7) . . ?
C10 C9 C8 119.5(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C12 C8 119.5(7) . . ?
C11 C12 H10 120.2 . . ?
C8 C12 H10 120.2 . . ?
N4 C11 C12 122.2(7) . . ?
N4 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
N4 C10 C9 123.3(8) . . ?
N4 C10 H12 118.3 . . ?
C9 C10 H12 118.3 . . ?

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
C6 N2 N3 C7 178.7(7) . . . . ?
Hg1 N2 N3 C7 2.5(9) . . . . ?
C5 N1 C1 C2 0.5(13) . . . . ?
Hg1 N1 C1 C2 -176.4(7) . . . . ?
N1 C1 C2 C3 0.0(14) . . . . ?
C1 C2 C3 C4 -0.2(12) . . . . ?
C2 C3 C4 C5 -0.2(12) . . . . ?
C1 N1 C5 C4 -0.8(11) . . . . ?
Hg1 N1 C5 C4 176.5(6) . . . . ?
C1 N1 C5 C6 -179.2(7) . . . . ?
Hg1 N1 C5 C6 -1.9(8) . . . . ?
C3 C4 C5 N1 0.7(12) . . . . ?
C3 C4 C5 C6 179.0(7) . . . . ?
N3 N2 C6 C5 178.3(6) . . . . ?
Hg1 N2 C6 C5 -5.5(9) . . . . ?
N1 C5 C6 N2 4.9(11) . . . . ?
C4 C5 C6 N2 -173.5(7) . . . . ?
Hg1 O1 C7 N3 10.7(9) . . . . ?
Hg1 O1 C7 C8 -171.8(5) . . . . ?
N2 N3 C7 O1 -9.6(11) . . . . ?
N2 N3 C7 C8 172.8(6) . . . . ?
O1 C7 C8 C9 154.4(8) . . . . ?
N3 C7 C8 C9 -28.0(11) . . . . ?
O1 C7 C8 C12 -21.6(11) . . . . ?
N3 C7 C8 C12 155.9(7) . . . . ?
C12 C8 C9 C10 -2.1(12) . . . . ?
C7 C8 C9 C10 -178.2(8) . . . . ?
C9 C8 C12 C11 1.7(11) . . . . ?
C7 C8 C12 C11 178.0(7) . . . . ?
C10 N4 C11 C12 -0.9(12) . . . . ?
Hg2 N4 C11 C12 -176.7(6) . . . . ?
C8 C12 C11 N4 -0.2(12) . . . . ?
C11 N4 C10 C9 0.5(13) . . . . ?
Hg2 N4 C10 C9 176.1(6) . . . . ?
C8 C9 C10 N4 1.0(14) . . . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2514243'
loop_
_audit_author_name
_audit_author_address
'Ertan Sahin'
;Ataturk University, Faculty of Science, Department of Chemistry, Erzurum, Turkiye
T?rkiye
;
_audit_update_record             
;
2026-02-14 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 Cl2 Hg N4 O'
_chemical_formula_sum            'C18 H14 Cl2 Hg N4 O'
_chemical_formula_weight         573.82

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.647(5)
_cell_length_b                   16.454(5)
_cell_length_c                   8.229(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.852(5)
_cell_angle_gamma                90
_cell_volume                     1834.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5603
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      26.01

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    8.696
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_process_details   'CrysAlis PRO, 2011, Agilent Technologies Ltd'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus'
_diffrn_measurement_device_type  'Rigaku XtaLAB'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10908
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.783
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3712
_reflns_number_gt                2425
_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       'CrystalClear-SM Expert(Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert(Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert(Rigaku, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 1999)'

_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)+(0.0189P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3712
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_restrained_S_all      0.851
_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
Hg Hg 0.42589(2) 0.15350(2) 0.22159(4) 0.04570(15) Uani 1 1 d . . . . .
Cl1 Cl 0.37338(15) 0.04496(13) 0.0590(3) 0.0571(6) Uani 1 1 d . . . . .
Cl2 Cl 0.46658(16) 0.27639(13) 0.3453(3) 0.0635(6) Uani 1 1 d . . . . .
O1 O 0.7667(4) -0.1481(3) 0.6778(7) 0.0512(14) Uani 1 1 d . . . . .
N1 N 1.0014(4) 0.0748(4) 0.6410(7) 0.0412(15) Uani 1 1 d . . . . .
N2 N 0.9520(4) -0.0858(4) 0.7633(7) 0.0381(14) Uani 1 1 d . . . . .
N3 N 0.8756(4) -0.0428(4) 0.6825(7) 0.0406(15) Uani 1 1 d . . . . .
H1N H 0.883965 0.007154 0.656943 0.049 Uiso 1 1 calc R U . . .
N4 N 0.5645(4) 0.0706(4) 0.3790(7) 0.0400(15) Uani 1 1 d . . . . .
C1 C 1.0210(6) 0.1525(4) 0.6104(11) 0.051(2) Uani 1 1 d . . . . .
H1 H 0.979786 0.179258 0.529329 0.061 Uiso 1 1 calc R U . . .
C2 C 1.0972(6) 0.1947(5) 0.6905(10) 0.049(2) Uani 1 1 d . . . . .
H2 H 1.108573 0.248403 0.663194 0.058 Uiso 1 1 calc R U . . .
C3 C 1.1573(6) 0.1564(5) 0.8128(12) 0.053(2) Uani 1 1 d . . . . .
H3 H 1.208996 0.184425 0.871802 0.063 Uiso 1 1 calc R U . . .
C4 C 1.1399(5) 0.0756(5) 0.8473(10) 0.048(2) Uani 1 1 d . . . . .
H4 H 1.180599 0.048380 0.928322 0.058 Uiso 1 1 calc R U . . .
C5 C 1.0609(5) 0.0357(4) 0.7592(8) 0.0361(17) Uani 1 1 d . . . . .
C6 C 1.0369(5) -0.0506(4) 0.7950(8) 0.0336(16) Uani 1 1 d . . . . .
C7 C 0.7868(5) -0.0788(5) 0.6427(9) 0.0404(18) Uani 1 1 d . . . . .
C8 C 0.7117(4) -0.0242(4) 0.5483(8) 0.0331(16) Uani 1 1 d . . . . .
C9 C 0.6501(5) -0.0560(4) 0.4210(9) 0.0401(18) Uani 1 1 d . . . . .
H9 H 0.655646 -0.109961 0.389769 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5782(5) -0.0050(5) 0.3389(9) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.537627 -0.026348 0.250299 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6254(5) 0.1011(5) 0.5056(10) 0.0447(19) Uani 1 1 d . . . . .
H11 H 0.617043 0.154798 0.536248 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6987(5) 0.0564(5) 0.5909(9) 0.0435(19) Uani 1 1 d . . . . .
H12 H 0.739542 0.079729 0.676806 0.052 Uiso 1 1 calc R U . . .
C13 C 1.1137(5) -0.1025(4) 0.8857(9) 0.0353(16) Uani 1 1 d . . . . .
C14 C 1.0910(5) -0.1525(4) 1.0107(9) 0.0386(17) Uani 1 1 d . . . . .
H14 H 1.026692 -0.153664 1.037144 0.046 Uiso 1 1 calc R U . . .
C15 C 1.1619(5) -0.2010(5) 1.0976(9) 0.0443(19) Uani 1 1 d . . . . .
H15 H 1.145242 -0.233912 1.181989 0.053 Uiso 1 1 calc R U . . .
C16 C 1.2573(6) -0.2003(5) 1.0581(10) 0.052(2) Uani 1 1 d . . . . .
H16 H 1.305492 -0.231545 1.118372 0.062 Uiso 1 1 calc R U . . .
C17 C 1.2815(5) -0.1539(4) 0.9313(11) 0.047(2) Uani 1 1 d . . . . .
H17 H 1.345464 -0.155520 0.902877 0.056 Uiso 1 1 calc R U . . .
C18 C 1.2102(5) -0.1036(4) 0.8428(10) 0.046(2) Uani 1 1 d . . . . .
H18 H 1.226967 -0.071578 0.757177 0.055 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
Hg Cl1 2.294(2) . ?
Hg Cl2 2.302(2) . ?
Hg N4 2.555(6) . ?
O1 C7 1.216(8) . ?
N1 C5 1.353(8) . ?
N1 C1 1.337(8) . ?
N2 C6 1.294(8) . ?
N2 N3 1.365(7) . ?
N3 C7 1.353(8) . ?
N3 H1N 0.8600 . ?
N4 C10 1.307(9) . ?
N4 C11 1.349(9) . ?
C1 C2 1.354(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.496(9) . ?
C6 C13 1.482(9) . ?
C7 C8 1.507(9) . ?
C8 C9 1.367(9) . ?
C8 C12 1.388(9) . ?
C9 C10 1.402(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.366(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.381(10) . ?
C13 C18 1.404(9) . ?
C14 C15 1.385(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.412(10) . ?
C17 H17 0.9300 . ?
C18 H18 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
Cl1 Hg Cl2 169.65(8) . . ?
Cl1 Hg N4 92.36(15) . . ?
Cl2 Hg N4 96.87(15) . . ?
C5 N1 C1 118.3(6) . . ?
C6 N2 N3 118.7(6) . . ?
C7 N3 N2 120.1(6) . . ?
C7 N3 H1N 120.0 . . ?
N2 N3 H1N 120.0 . . ?
C10 N4 C11 117.1(7) . . ?
C10 N4 Hg 120.0(5) . . ?
C11 N4 Hg 123.0(5) . . ?
N1 C1 C2 123.9(7) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 118.6(7) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 119.2(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.8(7) . . ?
N1 C5 C6 117.8(6) . . ?
C4 C5 C6 121.4(6) . . ?
N2 C6 C13 114.0(6) . . ?
N2 C6 C5 126.7(6) . . ?
C13 C6 C5 119.2(6) . . ?
O1 C7 N3 125.0(7) . . ?
O1 C7 C8 121.5(6) . . ?
N3 C7 C8 113.5(6) . . ?
C9 C8 C12 118.2(6) . . ?
C9 C8 C7 119.1(6) . . ?
C12 C8 C7 122.6(6) . . ?
C8 C9 C10 118.1(7) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N4 C10 C9 124.1(7) . . ?
N4 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N4 C11 C12 122.9(7) . . ?
N4 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C8 119.5(7) . . ?
C11 C12 H12 120.2 . . ?
C8 C12 H12 120.2 . . ?
C14 C13 C18 118.6(7) . . ?
C14 C13 C6 120.7(6) . . ?
C18 C13 C6 120.6(7) . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.2(7) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?

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
C6 N2 N3 C7 177.7(6) . . . . ?
C5 N1 C1 C2 0.2(12) . . . . ?
N1 C1 C2 C3 -1.4(14) . . . . ?
C1 C2 C3 C4 1.8(13) . . . . ?
C2 C3 C4 C5 -1.2(12) . . . . ?
C1 N1 C5 C4 0.4(10) . . . . ?
C1 N1 C5 C6 178.6(6) . . . . ?
C3 C4 C5 N1 0.1(11) . . . . ?
C3 C4 C5 C6 -178.1(7) . . . . ?
N3 N2 C6 C13 178.9(6) . . . . ?
N3 N2 C6 C5 3.2(10) . . . . ?
N1 C5 C6 N2 -22.2(10) . . . . ?
C4 C5 C6 N2 156.0(7) . . . . ?
N1 C5 C6 C13 162.3(6) . . . . ?
C4 C5 C6 C13 -19.5(10) . . . . ?
N2 N3 C7 O1 2.4(12) . . . . ?
N2 N3 C7 C8 -177.7(6) . . . . ?
O1 C7 C8 C9 -40.5(10) . . . . ?
N3 C7 C8 C9 139.7(7) . . . . ?
O1 C7 C8 C12 135.8(8) . . . . ?
N3 C7 C8 C12 -44.1(9) . . . . ?
C12 C8 C9 C10 1.1(10) . . . . ?
C7 C8 C9 C10 177.5(6) . . . . ?
C11 N4 C10 C9 1.4(11) . . . . ?
Hg N4 C10 C9 -177.9(5) . . . . ?
C8 C9 C10 N4 -1.9(11) . . . . ?
C10 N4 C11 C12 -0.1(11) . . . . ?
Hg N4 C11 C12 179.2(5) . . . . ?
N4 C11 C12 C8 -0.6(12) . . . . ?
C9 C8 C12 C11 0.1(11) . . . . ?
C7 C8 C12 C11 -176.2(7) . . . . ?
N2 C6 C13 C14 -40.3(9) . . . . ?
C5 C6 C13 C14 135.7(7) . . . . ?
N2 C6 C13 C18 137.7(7) . . . . ?
C5 C6 C13 C18 -46.3(10) . . . . ?
C18 C13 C14 C15 2.4(11) . . . . ?
C6 C13 C14 C15 -179.6(6) . . . . ?
C13 C14 C15 C16 -0.6(11) . . . . ?
C14 C15 C16 C17 -1.9(12) . . . . ?
C15 C16 C17 C18 2.6(12) . . . . ?
C14 C13 C18 C17 -1.7(11) . . . . ?
C6 C13 C18 C17 -179.7(6) . . . . ?
C16 C17 C18 C13 -0.7(12) . . . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.226

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2514244'
loop_
_audit_author_name
_audit_author_address
'Ertan Sahin'
;Ataturk University
T?rkiye
;
_audit_update_record             
;
2025-12-07 deposited with the CCDC.	2026-02-20 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         'C36 H26 Cl6 Hg4 N8 O2'
_chemical_formula_sum            'C36 H26 Cl6 Hg4 N8 O2'
_chemical_formula_weight         1617.71

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'
O O 0.0106 0.0060 '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'

_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                   11.4724(7)
_cell_length_b                   12.4973(7)
_cell_length_c                   14.1981(8)
_cell_angle_alpha                94.126(9)
_cell_angle_beta                 90.617(8)
_cell_angle_gamma                94.830(8)
_cell_volume                     2022.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7431
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.79

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.656
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    15.574
_shelx_estimated_absorpt_T_min   0.103
_shelx_estimated_absorpt_T_max   0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35790
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         29.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10191
_reflns_number_gt                9262
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 2012)'

_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)+(0.0310P)²+2.1449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10191
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_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 Hg 0.21551(2) 0.52314(2) 0.59163(2) 0.01409(4) Uani 1 1 d . . . . .
Hg2 Hg 0.30954(2) 0.93891(2) 0.93206(2) 0.01124(4) Uani 1 1 d . . . . .
Hg3 Hg 0.43896(2) 0.74820(2) 0.70455(2) 0.01163(4) Uani 1 1 d . . . . .
Hg4 Hg 1.09323(2) 0.70322(2) 0.81945(2) 0.01226(4) Uani 1 1 d . . . . .
Cl1 Cl 0.34366(8) 0.59345(7) 0.77009(6) 0.01497(17) Uani 1 1 d . . . . .
Cl2 Cl 0.35861(8) 0.63891(7) 0.52433(6) 0.01684(17) Uani 1 1 d . . . . .
Cl3 Cl 0.14911(7) 0.84356(7) 0.99725(6) 0.01520(17) Uani 1 1 d . . . . .
Cl4 Cl 0.49464(8) 0.91841(7) 0.64988(7) 0.01661(17) Uani 1 1 d . . . . .
Cl5 Cl 1.04133(8) 0.53962(7) 0.88278(8) 0.0214(2) Uani 1 1 d . . . . .
Cl6 Cl 1.18576(8) 0.85031(7) 0.74572(6) 0.01627(17) Uani 1 1 d . . . . .
O1 O 0.0478(2) 0.61093(19) 0.64254(18) 0.0131(5) Uani 1 1 d . . . . .
O2 O 0.4750(2) 0.83218(19) 0.88032(18) 0.0131(5) Uani 1 1 d . . . . .
N1 N 0.2829(3) 0.3476(2) 0.6036(2) 0.0139(6) Uani 1 1 d . . . . .
N2 N 0.0614(3) 0.4031(2) 0.6010(2) 0.0121(6) Uani 1 1 d . . . . .
N3 N -0.0483(3) 0.4388(2) 0.6087(2) 0.0126(6) Uani 1 1 d . . . . .
N4 N -0.3728(3) 0.6750(2) 0.6692(2) 0.0124(6) Uani 1 1 d . . . . .
N5 N 0.2494(3) 1.1201(2) 0.9010(2) 0.0125(6) Uani 1 1 d . . . . .
N6 N 0.4638(2) 1.0439(2) 0.8922(2) 0.0100(5) Uani 1 1 d . . . . .
N7 N 0.5725(2) 1.0051(2) 0.8949(2) 0.0103(6) Uani 1 1 d . . . . .
N8 N 0.8999(3) 0.7711(2) 0.8561(2) 0.0119(6) Uani 1 1 d . . . . .
C1 C 0.3941(3) 0.3237(3) 0.6014(3) 0.0183(8) Uani 1 1 d . . . . .
H1 H 0.454184 0.381051 0.605327 0.022 Uiso 1 1 calc R U . . .
C2 C 0.4256(3) 0.2189(3) 0.5936(3) 0.0184(8) Uani 1 1 d . . . . .
H2 H 0.505529 0.204155 0.593236 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3372(3) 0.1364(3) 0.5865(3) 0.0195(8) Uani 1 1 d . . . . .
H3 H 0.355816 0.063590 0.581346 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2210(3) 0.1600(3) 0.5868(3) 0.0162(7) Uani 1 1 d . . . . .
H4 H 0.159582 0.103864 0.580839 0.019 Uiso 1 1 calc R U . . .
C5 C 0.1961(3) 0.2677(3) 0.5960(2) 0.0122(7) Uani 1 1 d . . . . .
C6 C 0.0736(3) 0.3004(3) 0.5985(2) 0.0114(6) Uani 1 1 d . . . . .
C7 C -0.0421(3) 0.5440(3) 0.6302(2) 0.0116(7) Uani 1 1 d . . . . .
C8 C -0.1590(3) 0.5893(3) 0.6411(2) 0.0114(7) Uani 1 1 d . . . . .
C9 C -0.2581(3) 0.5237(3) 0.6623(3) 0.0131(7) Uani 1 1 d . . . . .
H9 H -0.254131 0.448573 0.666860 0.016 Uiso 1 1 calc R U . . .
C10 C -0.3629(3) 0.5705(3) 0.6766(3) 0.0147(7) Uani 1 1 d . . . . .
H10 H -0.430198 0.526031 0.692192 0.018 Uiso 1 1 calc R U . . .
C11 C -0.2781(3) 0.7377(3) 0.6475(2) 0.0124(7) Uani 1 1 d . . . . .
H11 H -0.285686 0.811997 0.640994 0.015 Uiso 1 1 calc R U . . .
C12 C -0.1697(3) 0.6990(3) 0.6340(2) 0.0116(7) Uani 1 1 d . . . . .
H12 H -0.103771 0.746057 0.620084 0.014 Uiso 1 1 calc R U . . .
C13 C -0.0252(3) 0.2163(3) 0.5956(2) 0.0121(7) Uani 1 1 d . . . . .
C14 C -0.0321(3) 0.1372(3) 0.6610(3) 0.0170(7) Uani 1 1 d . . . . .
H14 H 0.026668 0.137819 0.708705 0.020 Uiso 1 1 calc R U . . .
C15 C -0.1247(4) 0.0581(3) 0.6561(3) 0.0208(8) Uani 1 1 d . . . . .
H15 H -0.128582 0.003924 0.699924 0.025 Uiso 1 1 calc R U . . .
C16 C -0.2117(3) 0.0578(3) 0.5876(3) 0.0185(8) Uani 1 1 d . . . . .
H16 H -0.276254 0.004769 0.585942 0.022 Uiso 1 1 calc R U . . .
C17 C -0.2052(3) 0.1339(3) 0.5216(3) 0.0167(7) Uani 1 1 d . . . . .
H17 H -0.263958 0.132444 0.473706 0.020 Uiso 1 1 calc R U . . .
C18 C -0.1119(3) 0.2129(3) 0.5258(3) 0.0144(7) Uani 1 1 d . . . . .
H18 H -0.107237 0.265226 0.480321 0.017 Uiso 1 1 calc R U . . .
C19 C 0.1429(3) 1.1553(3) 0.9028(3) 0.0150(7) Uani 1 1 d . . . . .
H19 H 0.078492 1.107631 0.919039 0.018 Uiso 1 1 calc R U . . .
C20 C 0.1226(3) 1.2587(3) 0.8819(3) 0.0181(8) Uani 1 1 d . . . . .
H20 H 0.046081 1.282143 0.885765 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2151(3) 1.3271(3) 0.8552(3) 0.0191(8) Uani 1 1 d . . . . .
H21 H 0.203022 1.397601 0.838365 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3269(3) 1.2908(3) 0.8536(3) 0.0161(7) Uani 1 1 d . . . . .
H22 H 0.392276 1.336266 0.835790 0.019 Uiso 1 1 calc R U . . .
C23 C 0.3412(3) 1.1870(3) 0.8783(2) 0.0117(7) Uani 1 1 d . . . . .
C24 C 0.4586(3) 1.1450(3) 0.8805(2) 0.0108(6) Uani 1 1 d . . . . .
C25 C 0.5663(3) 0.8983(3) 0.8850(2) 0.0113(7) Uani 1 1 d . . . . .
C26 C 0.6835(3) 0.8545(3) 0.8777(2) 0.0103(6) Uani 1 1 d . . . . .
C27 C 0.7823(3) 0.9206(3) 0.8590(2) 0.0117(7) Uani 1 1 d . . . . .
H27 H 0.777206 0.995287 0.852860 0.014 Uiso 1 1 calc R U . . .
C28 C 0.8885(3) 0.8765(3) 0.8493(2) 0.0131(7) Uani 1 1 d . . . . .
H28 H 0.956149 0.922542 0.837509 0.016 Uiso 1 1 calc R U . . .
C29 C 0.8046(3) 0.7070(3) 0.8754(2) 0.0125(7) Uani 1 1 d . . . . .
H29 H 0.812339 0.632705 0.881456 0.015 Uiso 1 1 calc R U . . .
C30 C 0.6958(3) 0.7452(3) 0.8866(2) 0.0114(7) Uani 1 1 d . . . . .
H30 H 0.629995 0.697791 0.900283 0.014 Uiso 1 1 calc R U . . .
C31 C 0.5648(3) 1.2189(3) 0.8674(3) 0.0122(7) Uani 1 1 d . . . . .
C32 C 0.6348(3) 1.2027(3) 0.7889(3) 0.0156(7) Uani 1 1 d . . . . .
H32 H 0.615259 1.144173 0.743478 0.019 Uiso 1 1 calc R U . . .
C33 C 0.7338(3) 1.2730(3) 0.7776(3) 0.0206(8) Uani 1 1 d . . . . .
H33 H 0.780539 1.263442 0.723300 0.025 Uiso 1 1 calc R U . . .
C34 C 0.7646(3) 1.3567(3) 0.8449(3) 0.0236(9) Uani 1 1 d . . . . .
H34 H 0.832868 1.403607 0.837103 0.028 Uiso 1 1 calc R U . . .
C35 C 0.6958(4) 1.3721(3) 0.9235(3) 0.0223(8) Uani 1 1 d . . . . .
H35 H 0.716984 1.429286 0.969884 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5957(3) 1.3038(3) 0.9345(3) 0.0180(8) Uani 1 1 d . . . . .
H36 H 0.548013 1.314923 0.988004 0.022 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 N2 2.232(3) . ?
Hg1 Cl2 2.3525(9) . ?
Hg1 O1 2.387(2) . ?
Hg1 N1 2.403(3) . ?
Hg1 Cl1 2.9556(9) . ?
Hg2 N6 2.216(3) . ?
Hg2 Cl3 2.3431(9) . ?
Hg2 N5 2.490(3) . ?
Hg2 O2 2.498(2) . ?
Hg3 Cl4 2.3569(9) . ?
Hg3 Cl1 2.3930(9) . ?
Hg3 N4 2.458(3) 1_655 ?
Hg3 O2 2.651(3) . ?
Hg3 Cl2 2.9149(9) . ?
Hg4 Cl5 2.3268(9) . ?
Hg4 Cl6 2.3609(9) . ?
Hg4 N8 2.488(3) . ?
O1 C7 1.275(4) . ?
O2 C25 1.276(4) . ?
N1 C1 1.334(5) . ?
N1 C5 1.347(4) . ?
N2 C6 1.301(4) . ?
N2 N3 1.373(4) . ?
N3 C7 1.323(4) . ?
N4 C10 1.332(5) . ?
N4 C11 1.338(5) . ?
N5 C19 1.333(5) . ?
N5 C23 1.345(4) . ?
N6 C24 1.292(4) . ?
N6 N7 1.377(4) . ?
N7 C25 1.328(4) . ?
N8 C29 1.342(4) . ?
N8 C28 1.345(5) . ?
C1 C2 1.386(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.496(5) . ?
C6 C13 1.478(5) . ?
C7 C8 1.504(5) . ?
C8 C9 1.393(5) . ?
C8 C12 1.398(5) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.393(5) . ?
C13 C14 1.402(5) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.487(5) . ?
C24 C31 1.488(5) . ?
C25 C26 1.496(5) . ?
C26 C27 1.385(5) . ?
C26 C30 1.400(5) . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.380(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.393(5) . ?
C31 C36 1.394(5) . ?
C32 C33 1.394(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
N2 Hg1 Cl2 159.43(8) . . ?
N2 Hg1 O1 69.62(9) . . ?
Cl2 Hg1 O1 113.18(6) . . ?
N2 Hg1 N1 70.86(10) . . ?
Cl2 Hg1 N1 110.95(8) . . ?
O1 Hg1 N1 135.62(9) . . ?
N2 Hg1 Cl1 116.57(8) . . ?
Cl2 Hg1 Cl1 83.97(3) . . ?
O1 Hg1 Cl1 91.87(6) . . ?
N1 Hg1 Cl1 88.21(8) . . ?
N6 Hg2 Cl3 170.97(8) . . ?
N6 Hg2 N5 70.12(10) . . ?
Cl3 Hg2 N5 107.40(7) . . ?
N6 Hg2 O2 68.21(9) . . ?
Cl3 Hg2 O2 116.47(6) . . ?
N5 Hg2 O2 134.59(9) . . ?
Cl4 Hg3 Cl1 167.24(3) . . ?
Cl4 Hg3 N4 94.63(8) . 1_655 ?
Cl1 Hg3 N4 98.09(7) . 1_655 ?
Cl4 Hg3 O2 89.16(6) . . ?
Cl1 Hg3 O2 87.23(6) . . ?
N4 Hg3 O2 101.78(9) 1_655 . ?
Cl4 Hg3 Cl2 97.90(3) . . ?
Cl1 Hg3 Cl2 84.18(3) . . ?
N4 Hg3 Cl2 85.54(7) 1_655 . ?
O2 Hg3 Cl2 169.44(6) . . ?
Cl5 Hg4 Cl6 166.72(3) . . ?
Cl5 Hg4 N8 92.37(7) . . ?
Cl6 Hg4 N8 100.87(7) . . ?
Hg3 Cl1 Hg1 92.59(3) . . ?
Hg1 Cl2 Hg3 94.48(3) . . ?
C7 O1 Hg1 108.4(2) . . ?
C25 O2 Hg2 106.0(2) . . ?
C25 O2 Hg3 110.1(2) . . ?
Hg2 O2 Hg3 110.52(9) . . ?
C1 N1 C5 119.7(3) . . ?
C1 N1 Hg1 126.1(2) . . ?
C5 N1 Hg1 113.3(2) . . ?
C6 N2 N3 119.7(3) . . ?
C6 N2 Hg1 121.3(2) . . ?
N3 N2 Hg1 119.1(2) . . ?
C7 N3 N2 111.0(3) . . ?
C10 N4 C11 118.7(3) . . ?
C10 N4 Hg3 119.1(2) . 1_455 ?
C11 N4 Hg3 122.1(2) . 1_455 ?
C19 N5 C23 119.2(3) . . ?
C19 N5 Hg2 129.0(2) . . ?
C23 N5 Hg2 111.7(2) . . ?
C24 N6 N7 118.0(3) . . ?
C24 N6 Hg2 122.4(2) . . ?
N7 N6 Hg2 118.7(2) . . ?
C25 N7 N6 112.2(3) . . ?
C29 N8 C28 118.4(3) . . ?
C29 N8 Hg4 123.5(2) . . ?
C28 N8 Hg4 117.9(2) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 C6 116.8(3) . . ?
C4 C5 C6 122.4(3) . . ?
N2 C6 C13 124.0(3) . . ?
N2 C6 C5 116.7(3) . . ?
C13 C6 C5 119.3(3) . . ?
O1 C7 N3 129.3(3) . . ?
O1 C7 C8 116.4(3) . . ?
N3 C7 C8 114.3(3) . . ?
C9 C8 C12 118.5(3) . . ?
C9 C8 C7 120.7(3) . . ?
C12 C8 C7 120.7(3) . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N4 C10 C9 122.7(3) . . ?
N4 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N4 C11 C12 122.7(3) . . ?
N4 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C8 118.8(3) . . ?
C11 C12 H12 120.6 . . ?
C8 C12 H12 120.6 . . ?
C18 C13 C14 118.8(3) . . ?
C18 C13 C6 120.1(3) . . ?
C14 C13 C6 121.1(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
N5 C19 C20 122.4(3) . . ?
N5 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 118.7(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
N5 C23 C22 121.5(3) . . ?
N5 C23 C24 117.1(3) . . ?
C22 C23 C24 121.4(3) . . ?
N6 C24 C23 118.0(3) . . ?
N6 C24 C31 122.4(3) . . ?
C23 C24 C31 119.7(3) . . ?
O2 C25 N7 128.2(3) . . ?
O2 C25 C26 118.6(3) . . ?
N7 C25 C26 113.2(3) . . ?
C27 C26 C30 118.2(3) . . ?
C27 C26 C25 120.7(3) . . ?
C30 C26 C25 121.0(3) . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
N8 C28 C27 122.6(3) . . ?
N8 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
N8 C29 C30 122.3(3) . . ?
N8 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C26 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C26 C30 H30 120.4 . . ?
C32 C31 C36 119.8(3) . . ?
C32 C31 C24 120.3(3) . . ?
C36 C31 C24 120.0(3) . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?

_refine_diff_density_max         2.819
_refine_diff_density_min         -2.314
_refine_diff_density_rms         0.193

