# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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-Hg-SCN
_database_code_depnum_ccdc_archive 'CCDC 1867818'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;

_chemical_formula_moiety         'C20 H14 Hg N6 O S2'
_chemical_formula_sum            'C20 H14 Hg N6 O S2'
_chemical_formula_weight         619.11
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Hg -2.27873 9.32619 20.68090 19.04170 21.65750 5.96760 0.54500 8.44840 1.57290
38.32460 12.6089000702
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   28.861(6)
_cell_length_b                   9.191(2)
_cell_length_c                   17.149(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.76(3)
_cell_angle_gamma                90
_cell_volume                     4224.8(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5698
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.901
_cell_measurement_theta_min      2.753
_exptl_absorpt_coefficient_mu    7.510
_exptl_absorpt_correction_T_max  0.5261
_exptl_absorpt_correction_T_min  0.4452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2010'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.9465
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2353.2333
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11606
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.34
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9722
_diffrn_measured_fraction_theta_max 0.9722
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              32
_reflns_limit_h_min              -34
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2552
_reflns_number_total             3711
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.8453
_refine_diff_density_min         -2.3472
_refine_diff_density_rms         0.1935
_refine_ls_d_res_high            0.8334
_refine_ls_d_res_low             8.6941
_refine_ls_goodness_of_fit_ref   0.8291
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      0.8291
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0880

_atom_sites_solution_primary     direct
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_refinement_flags_posn
C7 C 0.0466(3) 0.5314(9) 0.3979(5) 0.0528(19) Uani 1.000000 .
C6 C 0.0345(3) 0.3967(9) 0.4172(5) 0.055(2) Uani 1.000000 .
C5 C 0.0446(2) 0.3613(9) 0.4993(5) 0.0542(19) Uani 1.000000 .
C4 C 0.0684(2) 0.4610(8) 0.5610(5) 0.0473(17) Uani 1.000000 .
C3 C 0.0808(2) 0.5963(7) 0.5376(4) 0.0384(15) Uani 1.000000 .
C2 C 0.1074(2) 0.7092(8) 0.6015(4) 0.0358(14) Uani 1.000000 .
C13 C 0.1233(2) 0.6761(8) 0.6913(4) 0.0389(15) Uani 1.000000 .
C14 C 0.1060(2) 0.7625(9) 0.7422(5) 0.0478(17) Uani 1.000000 .
C15 C 0.1204(3) 0.7330(10) 0.8257(5) 0.061(2) Uani 1.000000 .
C16 C 0.1508(3) 0.6200(11) 0.8609(5) 0.063(2) Uani 1.000000 .
C17 C 0.1684(3) 0.5352(10) 0.8136(5) 0.060(2) Uani 1.000000 .
C18 C 0.1548(3) 0.5613(9) 0.7288(4) 0.0467(17) Uani 1.000000 .
C1 C 0.1462(2) 1.0669(7) 0.5902(4) 0.0331(14) Uani 1.000000 .
C8 C 0.1864(2) 1.1634(7) 0.6435(4) 0.0391(16) Uani 1.000000 .
C9 C 0.2107(2) 1.2519(9) 0.6067(4) 0.0465(17) Uani 1.000000 .
C10 C 0.2504(3) 1.3353(9) 0.6572(5) 0.056(2) Uani 1.000000 .
C11 C 0.2423(3) 1.2520(9) 0.7751(4) 0.0496(18) Uani 1.000000 .
C12 C 0.2025(2) 1.1654(8) 0.7300(4) 0.0425(16) Uani 1.000000 .
C20 C 0.1875(3) 0.7287(14) 0.4778(6) 0.074(3) Uani 1.000000 .
C19 C -0.0314(3) 0.8538(13) 0.3187(6) 0.075(3) Uani 1.000000 .
N3 N 0.06965(18) 0.6303(7) 0.4563(3) 0.0425(12) Uani 1.000000 .
N2 N 0.11338(17) 0.8319(6) 0.5709(3) 0.0346(12) Uani 1.000000 .
N1 N 0.14313(18) 0.9366(6) 0.6239(3) 0.0375(12) Uani 1.000000 .
N4 N 0.2670(2) 1.3366(7) 0.7395(4) 0.0464(15) Uani 1.000000 .
N6 N 0.2025(3) 0.6301(13) 0.5220(6) 0.102(3) Uani 1.000000 .
N5 N -0.0566(4) 0.7686(13) 0.2745(6) 0.115(4) Uani 1.000000 .
O1 O 0.11818(16) 1.1030(6) 0.5196(3) 0.0495(12) Uani 1.000000 .
S2 S 0.16663(11) 0.8663(4) 0.4122(2) 0.1023(11) Uani 1.000000 .
S1 S 0.00318(8) 0.9811(3) 0.38020(19) 0.0899(9) Uani 1.000000 .
Hg1 Hg 0.084303(8) 0.87404(3) 0.416629(16) 0.04669(11) Uani 1.000000 .
H1 H 0.15909(18) 0.9192(6) 0.6763(3) 0.0449(15) Uiso 1.000000 R
H18 H 0.1669(3) 0.5018(9) 0.6968(4) 0.056(2) Uiso 1.000000 R
H17 H 0.1899(3) 0.4586(10) 0.8385(5) 0.072(3) Uiso 1.000000 R
H16 H 0.1596(3) 0.6003(11) 0.9177(5) 0.075(2) Uiso 1.000000 R
H15 H 0.1092(3) 0.7920(10) 0.8591(5) 0.073(3) Uiso 1.000000 R
H14 H 0.0846(2) 0.8400(9) 0.7189(5) 0.057(2) Uiso 1.000000 R
H7 H 0.0385(3) 0.5554(9) 0.3417(5) 0.063(2) Uiso 1.000000 R
H4 H 0.0760(2) 0.4385(8) 0.6173(5) 0.057(2) Uiso 1.000000 R
H5 H 0.0355(2) 0.2708(9) 0.5133(5) 0.065(2) Uiso 1.000000 R
H6 H 0.0195(3) 0.3293(9) 0.3750(5) 0.066(2) Uiso 1.000000 R
H10 H 0.2665(3) 1.3942(9) 0.6311(5) 0.068(3) Uiso 1.000000 R
H11 H 0.2528(3) 1.2520(9) 0.8333(4) 0.060(2) Uiso 1.000000 R
H12 H 0.1866(2) 1.1088(8) 0.7575(4) 0.051(2) Uiso 1.000000 R
H9 H 0.2006(2) 1.2560(9) 0.5486(4) 0.056(2) Uiso 1.000000 R


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

C7 C6 1.360(12) . ?
C7 N3 1.334(9) . ?
C7 H7 0.9300 . ?
C6 C5 1.367(12) . ?
C6 H6 0.9300 . ?
C5 C4 1.375(11) . ?
C5 H5 0.9300 . ?
C4 C3 1.395(10) . ?
C4 H4 0.9300 . ?
C3 C2 1.498(9) . ?
C3 N3 1.346(9) . ?
C2 C13 1.467(9) . ?
C2 N2 1.282(9) . ?
C13 C14 1.401(10) . ?
C13 C18 1.386(10) . ?
C14 C15 1.363(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.348(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.352(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C1 C8 1.477(9) . ?
C1 N1 1.346(9) . ?
C1 O1 1.226(7) . ?
C8 C9 1.371(10) . ?
C8 C12 1.380(10) . ?
C9 C10 1.385(10) . ?
C9 H9 0.9300 . ?
C10 N4 1.312(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(10) . ?
C11 N4 1.342(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C20 N6 1.158(14) . ?
C20 S2 1.650(13) . ?
C19 N5 1.143(13) . ?
C19 S1 1.643(11) . ?
N3 Hg1 2.423(6) . ?
N2 N1 1.382(7) . ?
N2 Hg1 2.491(5) . ?
N1 H1 0.8600 . ?
S2 Hg1 2.406(2) . ?
S1 Hg1 2.399(2) . ?

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
N3 C7 C6 122.6(8) . . ?
H7 C7 C6 118.7(5) . . ?
H7 C7 N3 118.7(5) . . ?
C5 C6 C7 119.5(8) . . ?
H6 C6 C7 120.3(5) . . ?
H6 C6 C5 120.3(5) . . ?
C4 C5 C6 119.3(8) . . ?
H5 C5 C6 120.4(5) . . ?
H5 C5 C4 120.4(5) . . ?
C3 C4 C5 118.7(8) . . ?
H4 C4 C5 120.6(5) . . ?
H4 C4 C3 120.6(4) . . ?
C2 C3 C4 121.6(6) . . ?
N3 C3 C4 121.1(6) . . ?
N3 C3 C2 117.3(6) . . ?
C13 C2 C3 120.0(6) . . ?
N2 C2 C3 114.8(6) . . ?
N2 C2 C13 125.2(6) . . ?
C14 C13 C2 119.5(6) . . ?
C18 C13 C2 122.7(6) . . ?
C18 C13 C14 117.8(7) . . ?
C15 C14 C13 120.1(7) . . ?
H14 C14 C13 120.0(4) . . ?
H14 C14 C15 120.0(5) . . ?
C16 C15 C14 121.2(8) . . ?
H15 C15 C14 119.4(5) . . ?
H15 C15 C16 119.4(5) . . ?
C17 C16 C15 120.2(7) . . ?
H16 C16 C15 119.9(5) . . ?
H16 C16 C17 119.9(5) . . ?
C18 C17 C16 120.5(8) . . ?
H17 C17 C16 119.7(5) . . ?
H17 C17 C18 119.7(5) . . ?
C17 C18 C13 120.2(7) . . ?
H18 C18 C13 119.9(4) . . ?
H18 C18 C17 119.9(5) . . ?
N1 C1 C8 115.5(5) . . ?
O1 C1 C8 121.8(6) . . ?
O1 C1 N1 122.7(6) . . ?
C9 C8 C1 119.4(6) . . ?
C12 C8 C1 123.2(6) . . ?
C12 C8 C9 117.4(6) . . ?
C10 C9 C8 119.1(7) . . ?
H9 C9 C8 120.4(4) . . ?
H9 C9 C10 120.4(5) . . ?
N4 C10 C9 124.4(7) . . ?
H10 C10 C9 117.8(5) . . ?
H10 C10 N4 117.8(4) . . ?
N4 C11 C12 123.5(7) . . ?
H11 C11 C12 118.2(4) . . ?
H11 C11 N4 118.2(4) . . ?
C11 C12 C8 119.3(7) . . ?
H12 C12 C8 120.3(4) . . ?
H12 C12 C11 120.3(4) . . ?
S2 C20 N6 178.1(10) . . ?
S1 C19 N5 177.7(10) . . ?
C3 N3 C7 118.8(7) . . ?
Hg1 N3 C7 120.6(5) . . ?
Hg1 N3 C3 120.4(5) . . ?
N1 N2 C2 119.2(5) . . ?
Hg1 N2 C2 121.9(4) . . ?
Hg1 N2 N1 118.2(4) . . ?
N2 N1 C1 117.4(5) . . ?
H1 N1 C1 121.3(3) . . ?
H1 N1 N2 121.3(3) . . ?
C11 N4 C10 116.1(6) . . ?
Hg1 S2 C20 96.7(3) . . ?
Hg1 S1 C19 100.2(4) . . ?
N2 Hg1 N3 65.38(17) . . ?
S2 Hg1 N3 104.99(15) . . ?
S2 Hg1 N2 94.65(14) . . ?
S1 Hg1 N3 101.38(14) . . ?
S1 Hg1 N2 104.61(14) . . ?
S1 Hg1 S2 152.08(12) . . ?
####################################################################### 
# 
# 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_2-Hg-SCN
_database_code_depnum_ccdc_archive 'CCDC 1867819'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;

_chemical_formula_moiety         'C15 H12 Hg N6 O S2'
_chemical_formula_sum            'C15 H12 Hg N6 O S2'
_chemical_formula_weight         557.04
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Hg -2.27873 9.32619 20.68090 19.04170 21.65750 5.96760 0.54500 8.44840 1.57290
38.32460 12.6089000702
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.9176(3)
_cell_length_b                   7.7756(2)
_cell_length_c                   17.4321(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.026(1)
_cell_angle_gamma                90
_cell_volume                     1748.48(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.901
_cell_measurement_theta_min      2.753
_exptl_absorpt_coefficient_mu    9.060
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2010'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.1159
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048.6396
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40853
_diffrn_reflns_theta_full        32.5589
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         1.58
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4583
_reflns_number_total             6334
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.3218
_refine_diff_density_min         -1.5489
_refine_diff_density_rms         0.1743
_refine_ls_d_res_high            0.6603
_refine_ls_d_res_low             12.8996
_refine_ls_goodness_of_fit_ref   0.9895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     226
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      0.9895
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²+2.0192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0497
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Hg1 Hg 0.859800(8) 0.625014(17) 0.597917(6) 0.04426(4) Uani 1.000000 .
S1 S 0.78796(9) 0.38570(12) 0.66710(7) 0.0745(3) Uani 1.000000 .
C14 C 0.6731(3) 0.4735(4) 0.68254(17) 0.0492(7) Uani 1.000000 .
N5 N 0.5932(2) 0.5272(5) 0.69438(18) 0.0683(9) Uani 1.000000 .
S2 S 0.81521(6) 0.90971(11) 0.67179(5) 0.04838(18) Uani 1.000000 .
C15 C 0.6912(2) 0.9278(4) 0.64522(18) 0.0451(7) Uani 1.000000 .
N6 N 0.6053(2) 0.9453(4) 0.6267(2) 0.0695(9) Uani 1.000000 .
C10 C 1.3565(2) 0.7136(4) 0.66464(18) 0.0490(7) Uani 1.000000 .
H10 H 1.3913(2) 0.6760(4) 0.70959(18) 0.0589(9) Uiso 1.000000 R
N4 N 1.40651(19) 0.8004(4) 0.61277(16) 0.0503(6) Uani 1.000000 .
C11 C 1.3611(2) 0.8541(4) 0.5470(2) 0.0521(8) Uani 1.000000 .
H11 H 1.3992(2) 0.9144(4) 0.5121(2) 0.0626(9) Uiso 1.000000 R
C12 C 1.2580(2) 0.8210(4) 0.53037(18) 0.0437(7) Uani 1.000000 .
H12 H 1.2262(2) 0.8567(4) 0.48397(18) 0.0524(8) Uiso 1.000000 R
C8 C 1.2020(2) 0.7337(4) 0.58370(15) 0.0355(6) Uani 1.000000 .
C9 C 1.2528(2) 0.6794(4) 0.65163(17) 0.0419(6) Uani 1.000000 .
H9 H 1.2168(2) 0.6202(4) 0.68812(17) 0.0503(8) Uiso 1.000000 R
C1 C 1.0881(2) 0.6998(4) 0.57163(16) 0.0370(6) Uani 1.000000 .
O1 O 1.04281(15) 0.6348(3) 0.62676(12) 0.0551(6) Uani 1.000000 .
N1 N 1.05014(16) 0.7456(3) 0.50257(13) 0.0390(5) Uani 1.000000 .
N2 N 0.94486(16) 0.7214(3) 0.49503(13) 0.0361(5) Uani 1.000000 .
C2 C 0.8971(2) 0.7614(4) 0.43078(15) 0.0369(6) Uani 1.000000 .
C13 C 0.9515(2) 0.8299(5) 0.36358(18) 0.0579(9) Uani 1.000000 .
H13a H 1.0214(7) 0.861(3) 0.3796(4) 0.0868(14) Uiso 1.000000 GR
H13b H 0.9526(17) 0.7434(12) 0.3243(6) 0.0868(14) Uiso 1.000000 GR
H13c H 0.9156(11) 0.9298(19) 0.3437(9) 0.0868(14) Uiso 1.000000 GR
C3 C 0.7831(2) 0.7362(4) 0.42479(15) 0.0361(6) Uani 1.000000 .
C4 C 0.7242(2) 0.7737(4) 0.35785(17) 0.0465(7) Uani 1.000000 .
H4a H 0.7555(2) 0.8158(4) 0.31483(17) 0.0558(8) Uiso 1.000000 R
C5 C 0.6180(2) 0.7473(5) 0.35633(19) 0.0547(8) Uani 1.000000 .
H5 H 0.5774(2) 0.7716(5) 0.31202(19) 0.0656(10) Uiso 1.000000 R
C6 C 0.5732(2) 0.6858(5) 0.41978(19) 0.0520(8) Uani 1.000000 .
H6 H 0.5021(2) 0.6678(5) 0.41971(19) 0.0624(9) Uiso 1.000000 R
C7 C 0.6362(2) 0.6509(4) 0.48397(18) 0.0481(7) Uani 1.000000 .
H7 H 0.6061(2) 0.6086(4) 0.52745(18) 0.0577(9) Uiso 1.000000 R
N3 N 0.73843(18) 0.6748(3) 0.48666(13) 0.0413(5) Uani 1.000000 .
H4 H 1.47114(19) 0.8229(4) 0.62206(16) 0.0604(8) Uiso 1.000000 R


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 S1 2.4282(9) . ?
Hg1 S2 2.6398(8) . ?
Hg1 O1 2.392(2) . ?
Hg1 N2 2.279(2) . ?
Hg1 N3 2.459(2) . ?
S1 C14 1.667(4) . ?
C14 N5 1.143(4) . ?
S2 C15 1.649(3) . ?
C15 N6 1.148(4) . ?
C10 H10 0.9300 . ?
C10 N4 1.324(4) . ?
C10 C9 1.372(4) . ?
N4 C11 1.327(4) . ?
N4 H4 0.8600 . ?
C11 H11 0.9300 . ?
C11 C12 1.373(4) . ?
C12 H12 0.9300 . ?
C12 C8 1.385(4) . ?
C8 C9 1.389(4) . ?
C8 C1 1.499(4) . ?
C9 H9 0.9300 . ?
C1 O1 1.257(3) . ?
C1 N1 1.324(3) . ?
N1 N2 1.372(3) . ?
N2 C2 1.288(3) . ?
C2 C13 1.496(4) . ?
C2 C3 1.484(4) . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C3 C4 1.390(4) . ?
C3 N3 1.338(3) . ?
C4 H4a 0.9300 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(4) . ?
C7 H7 0.9300 . ?
C7 N3 1.332(4) . ?

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
S2 Hg1 S1 107.54(3) . . ?
O1 Hg1 S1 108.62(6) . . ?
O1 Hg1 S2 96.29(6) . . ?
N2 Hg1 S1 148.84(6) . . ?
N2 Hg1 S2 103.57(6) . . ?
N2 Hg1 O1 69.07(7) . . ?
N3 Hg1 S1 105.54(6) . . ?
N3 Hg1 S2 96.10(6) . . ?
N3 Hg1 O1 137.95(7) . . ?
N3 Hg1 N2 68.98(8) . . ?
C14 S1 Hg1 97.64(12) . . ?
N5 C14 S1 177.1(3) . . ?
C15 S2 Hg1 99.67(11) . . ?
N6 C15 S2 178.1(3) . . ?
N4 C10 H10 120.23(17) . . ?
C9 C10 H10 120.23(19) . . ?
C9 C10 N4 119.5(3) . . ?
C11 N4 C10 122.7(3) . . ?
H4 N4 C10 118.64(17) . . ?
H4 N4 C11 118.64(17) . . ?
H11 C11 N4 119.87(17) . . ?
C12 C11 N4 120.3(3) . . ?
C12 C11 H11 119.9(2) . . ?
H12 C12 C11 120.5(2) . . ?
C8 C12 C11 119.0(3) . . ?
C8 C12 H12 120.50(16) . . ?
C9 C8 C12 118.7(3) . . ?
C1 C8 C12 122.4(3) . . ?
C1 C8 C9 118.9(2) . . ?
C8 C9 C10 119.7(3) . . ?
H9 C9 C10 120.15(19) . . ?
H9 C9 C8 120.15(16) . . ?
O1 C1 C8 117.1(2) . . ?
N1 C1 C8 113.2(2) . . ?
N1 C1 O1 129.7(2) . . ?
C1 O1 Hg1 110.26(17) . . ?
N2 N1 C1 111.6(2) . . ?
N1 N2 Hg1 119.09(16) . . ?
C2 N2 Hg1 122.35(17) . . ?
C2 N2 N1 118.5(2) . . ?
C13 C2 N2 122.9(2) . . ?
C3 C2 N2 117.2(2) . . ?
C3 C2 C13 119.8(2) . . ?
H13a C13 C2 109.5 . . ?
H13b C13 C2 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C2 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C4 C3 C2 121.9(3) . . ?
N3 C3 C2 117.3(2) . . ?
N3 C3 C4 120.8(3) . . ?
H4a C4 C3 120.58(17) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4a 120.58(19) . . ?
H5 C5 C4 120.04(19) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.04(18) . . ?
H6 C6 C5 120.92(18) . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 H6 120.92(19) . . ?
H7 C7 C6 118.53(19) . . ?
N3 C7 C6 122.9(3) . . ?
N3 C7 H7 118.53(17) . . ?
C3 N3 Hg1 114.07(17) . . ?
C7 N3 Hg1 126.5(2) . . ?
C7 N3 C3 119.4(2) . . ?
