data__Template_texra

_audit_creation_method	'Created with Diamond v2.0'

_audit_creation_date	03-04-29

_audit_update_record	03-04-29

_chemical_formula_sum	'C13 H14 Hg N S2'

_chemical_formula_weight	448.970

_refine_ls_R_factor_all	0.038

_cell_length_a	 9.9459(6)

_cell_length_b	13.5069(8)

_cell_length_c	12.1273(7)

_cell_angle_alpha	90.000

_cell_angle_beta	109.732(1)

_cell_angle_gamma	90.000

_cell_volume	1533.5(1)

_cell_formula_units_Z	4

_symmetry_int_tables_number	14

_symmetry_space_group_name_H-M	'P 1 21/c 1'

_symmetry_space_group_name_Hall	'-P_2ybc'



loop_ 

_symmetry_equiv_pos_as_xyz 

'x, y, z' 

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

'-x, -y, -z' 

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



loop_

_atom_type_symbol

_atom_type_oxidation_number

_atom_type_radius_bond

Hg	?	1.200

S	?	1.200

N	?	1.200

C	?	1.200

H	?	1.200





loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_Wyckoff_symbol

_atom_site_attached_hydrogens

_atom_site_calc_flag

_atom_site_thermal_displace_type

_atom_site_u_iso_or_equiv

Hg(0) Hg  0.0748(0)  0.0746(0)  0.3862(0)  1.000 4 e 1 d Uani  0.01865(5)

Hg(0) Hg -0.0748(0) -0.0746(0)  0.6138(0)  1.000 4 e 1 d Uani  0.01865(5)

S(1) S -0.0492(1) -0.0671(1)  0.2796(1)  1.000 4 e ? d Uani  0.0174(3)

S(1) S  0.0492(1)  0.0671(1)  0.7204(1)  1.000 4 e ? d Uani  0.0174(3)

S(2) S -0.2161(2)  0.0589(1)  0.3881(1)  1.000 4 e ? d Uani  0.0182(3)

S(2) S  0.2161(2) -0.0589(1)  0.6119(1)  1.000 4 e ? d Uani  0.0182(3)

N(1) N -0.3290(4) -0.0814(3)  0.2286(4)  1.000 4 e ? d Uani  0.0136(10)

N(1) N  0.3290(4)  0.0814(3)  0.7714(4)  1.000 4 e ? d Uani  0.0136(10)

C(1) C -0.2128(5) -0.0334(4)  0.2935(4)  1.000 4 e ? d Uani  0.0129(11)

C(1) C  0.2128(5)  0.0334(4)  0.7065(4)  1.000 4 e ? d Uani  0.0129(11)

C(2) C -0.3249(5) -0.1607(4)  0.1460(4)  1.000 4 e ? d Uani  0.0170(12)

C(2) C  0.3249(5)  0.1607(4)  0.8540(4)  1.000 4 e ? d Uani  0.0170(12)

H(2) H -0.4022(7) -0.2087(5)  0.1397(5)  1.000 4 e ? d Uiso  1.60700

H(2) H  0.4022(7)  0.2087(5)  0.8603(5)  1.000 4 e ? d Uiso  1.60700

H(2) H -0.2327(7) -0.1962(5)  0.1770(5)  1.000 4 e ? d Uiso  1.60700

H(2) H  0.2327(7)  0.1962(5)  0.8230(5)  1.000 4 e ? d Uiso  1.60700

C(3) C -0.3422(5) -0.1203(4)  0.0252(5)  1.000 4 e ? d Uani  0.0244(13)

C(3) C  0.3422(5)  0.1203(4)  0.9748(5)  1.000 4 e ? d Uani  0.0244(13)

H(3) H -0.4402(6) -0.0940(5) -0.0108(5)  1.000 4 e ? d Uiso  2.31200

H(3) H  0.4402(6)  0.0940(5)  1.0108(5)  1.000 4 e ? d Uiso  2.31200

H(3) H -0.2746(7) -0.0647(5)  0.0330(7)  1.000 4 e ? d Uiso  2.31200

H(3) H  0.2746(7)  0.0647(5)  0.9670(7)  1.000 4 e ? d Uiso  2.31200

C(4) C -0.3153(5) -0.1982(4) -0.0544(4)  1.000 4 e ? d Uani  0.0347(12)

C(4) C  0.3153(5)  0.1982(4)  1.0544(4)  1.000 4 e ? d Uani  0.0347(12)

H(4) H -0.3266(6) -0.1688(5) -0.1309(5)  1.000 4 e ? d Uiso  4.10400

H(4) H  0.3266(6)  0.1688(5)  1.1309(5)  1.000 4 e ? d Uiso  4.10400

H(4) H -0.3840(7) -0.2524(5) -0.0645(6)  1.000 4 e ? d Uiso  4.10400

H(4) H  0.3840(7)  0.2524(5)  1.0645(6)  1.000 4 e ? d Uiso  4.10400

H(4) H -0.2180(7) -0.2240(5) -0.0196(6)  1.000 4 e ? d Uiso  4.10400

H(4) H  0.2180(7)  0.2240(5)  1.0196(6)  1.000 4 e ? d Uiso  4.10400

C(5) C -0.4726(6) -0.0530(4)  0.2300(5)  1.000 4 e ? d Uani  0.018(2)

C(5) C  0.4726(6)  0.0530(4)  0.7700(5)  1.000 4 e ? d Uani  0.018(2)

H(5) H -0.5448(6) -0.0695(4)  0.1533(5)  1.000 4 e ? d Uiso  1.67400

H(5) H  0.5448(6)  0.0695(4)  0.8467(5)  1.000 4 e ? d Uiso  1.67400

H(5) H -0.4753  0.0194  0.2412  1.000 4 e ? calc Uiso  1.67400

H(5) H  0.4753 -0.0194  0.7588  1.000 4 e ? calc Uiso  1.67400

C(6) C -0.5109 -0.1049  0.3258  1.000 4 e ? calc Uani  0.02500

C(6) C  0.5109  0.1049  0.6742  1.000 4 e ? calc Uani  0.02500

H(6) H -0.5258 -0.1763  0.3076  1.000 4 e ? calc Uiso  2.33600

H(6) H  0.5258  0.1763  0.6924  1.000 4 e ? calc Uiso  2.33600

H(6) H -0.4317 -0.0979  0.4013  1.000 4 e ? calc Uiso  2.33600

H(6) H  0.4317  0.0979  0.5987  1.000 4 e ? calc Uiso  2.33600

C(7) C -0.6463 -0.0601  0.3362  1.000 4 e ? calc Uani  0.03700

C(7) C  0.6463  0.0601  0.6638  1.000 4 e ? calc Uani  0.03700

H(7) H -0.6708 -0.0941  0.3982  1.000 4 e ? calc Uiso  4.43000

H(7) H  0.6708  0.0941  0.6018  1.000 4 e ? calc Uiso  4.43000

H(7) H -0.7247 -0.0676  0.2616  1.000 4 e ? calc Uiso  4.43000

H(7) H  0.7247  0.0676  0.7384  1.000 4 e ? calc Uiso  4.43000

H(7) H -0.6308  0.0104  0.3554  1.000 4 e ? calc Uiso  4.43000

H(7) H  0.6308 -0.0104  0.6446  1.000 4 e ? calc Uiso  4.43000

C(8) C  0.1982  0.2002  0.4456  1.000 4 e ? calc Uani  0.01600

C(8) C -0.1982 -0.2002  0.5544  1.000 4 e ? calc Uani  0.01600

C(9) C  0.2951  0.2313  0.3927  1.000 4 e ? calc Uani  0.02500

C(9) C -0.2951 -0.2313  0.6073  1.000 4 e ? calc Uani  0.02500

H(9) H  0.3003  0.1971  0.3258  1.000 4 e ? calc Uiso  2.37200

H(9) H -0.3003 -0.1971  0.6742  1.000 4 e ? calc Uiso  2.37200

C(10) C  0.3843  0.3116  0.4361  1.000 4 e ? calc Uani  0.03200

C(10) C -0.3843 -0.3116  0.5639  1.000 4 e ? calc Uani  0.03200

H(10) H  0.4510  0.3314  0.3998  1.000 4 e ? calc Uiso  3.02700

H(10) H -0.4510 -0.3314  0.6002  1.000 4 e ? calc Uiso  3.02700

C(11) C  0.3760  0.3625  0.5318  1.000 4 e ? calc Uani  0.03100

C(11) C -0.3760 -0.3625  0.4682  1.000 4 e ? calc Uani  0.03100

H(11) H  0.4366  0.4177  0.5614  1.000 4 e ? calc Uiso  2.93200

H(11) H -0.4366 -0.4177  0.4386  1.000 4 e ? calc Uiso  2.93200

C(12) C  0.2799  0.3335  0.5845  1.000 4 e ? calc Uani  0.02500

C(12) C -0.2799 -0.3335  0.4155  1.000 4 e ? calc Uani  0.02500

H(12) H  0.2739  0.3687  0.6505  1.000 4 e ? calc Uiso  2.33300

H(12) H -0.2739 -0.3687  0.3495  1.000 4 e ? calc Uiso  2.33300

C(13) C  0.1922  0.2534  0.5417  1.000 4 e ? calc Uani  0.01900

C(13) C -0.1922 -0.2534  0.4583  1.000 4 e ? calc Uani  0.01900

H(13) H  0.1262  0.2340  0.5789  1.000 4 e ? calc Uiso  1.82900

H(13) H -0.1262 -0.2340  0.4211  1.000 4 e ? calc Uiso  1.82900





loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_12

_atom_site_aniso_U_13

_atom_site_aniso_U_23

Hg(0)  0.01518(10)  0.01720(11)  0.01975(11) -0.00272(9)  0.00087(7) -0.00190(9)

Hg(0)  0.01518(10)  0.01720(11)  0.01975(11) -0.00272(9)  0.00087(7) -0.00190(9)

S(1)  0.0130(6)  0.0176(7)  0.0208(6) -0.0003(5)  0.0044(5) -0.0063(5)

S(1)  0.0130(6)  0.0176(7)  0.0208(6) -0.0003(5)  0.0044(5) -0.0063(5)

S(2)  0.0214(6)  0.0183(7)  0.0161(6) -0.0007(5)  0.0079(5) -0.0063(5)

S(2)  0.0214(6)  0.0183(7)  0.0161(6) -0.0007(5)  0.0079(5) -0.0063(5)

N(1)  0.014(2)  0.014(2)  0.013(2)  0.001(2)  0.005(2) -0.001(2)

N(1)  0.014(2)  0.014(2)  0.013(2)  0.001(2)  0.005(2) -0.001(2)

C(1)  0.015(2)  0.012(2)  0.011(2)  0.003(2)  0.005(2)  0.002(2)

C(1)  0.015(2)  0.012(2)  0.011(2)  0.003(2)  0.005(2)  0.002(2)

C(2)  0.018(2)  0.014(2)  0.017(2) -0.005(2)  0.004(2) -0.005(2)

C(2)  0.018(2)  0.014(2)  0.017(2) -0.005(2)  0.004(2) -0.005(2)

C(3)  0.033(2)  0.023(3)  0.017(3) -0.005(2)  0.008(2) -0.003(2)

C(3)  0.033(2)  0.023(3)  0.017(3) -0.005(2)  0.008(2) -0.003(2)

C(4)  0.040(2)  0.044(3)  0.025(2) -0.002(2)  0.016(2) -0.011(2)

C(4)  0.040(2)  0.044(3)  0.025(2) -0.002(2)  0.016(2) -0.011(2)

C(5)  0.011(3)  0.024(3)  0.015(3)  0.002(2)  0.000(2)  0.002(2)

C(5)  0.011(3)  0.024(3)  0.015(3)  0.002(2)  0.000(2)  0.002(2)

C(6)  0.02000  0.03050  0.02630  0.00410  0.01160  0.00480

C(6)  0.02000  0.03050  0.02630  0.00410  0.01160  0.00480

C(7)  0.02440  0.04930  0.04640  0.00660  0.02230  0.00020

C(7)  0.02440  0.04930  0.04640  0.00660  0.02230  0.00020

C(8)  0.01380  0.01420  0.01530  0.00030 -0.00080  0.00320

C(8)  0.01380  0.01420  0.01530  0.00030 -0.00080  0.00320

C(9)  0.03020  0.02980  0.01820 -0.00400  0.01240 -0.00090

C(9)  0.03020  0.02980  0.01820 -0.00400  0.01240 -0.00090

C(10)  0.02810  0.03570  0.03350 -0.00980  0.01240  0.00980

C(10)  0.02810  0.03570  0.03350 -0.00980  0.01240  0.00980

C(11)  0.02690  0.02080  0.03860 -0.00820  0.00250  0.00120

C(11)  0.02690  0.02080  0.03860 -0.00820  0.00250  0.00120

C(12)  0.03110  0.01670  0.02390  0.00330  0.00640 -0.00420

C(12)  0.03110  0.01670  0.02390  0.00330  0.00640 -0.00420

C(13)  0.01530  0.02090  0.02240  0.00320  0.00730  0.00140

C(13)  0.01530  0.02090  0.02240  0.00320  0.00730  0.00140



loop_

_geom_contact_atom_site_symbol_1

_geom_contact_atom_site_symbol_2

_geom_contact_site_symmetry_1

_geom_contact_site_symmetry_2

_geom_contact_distance

_geom_contact_publ_flag

Hg(0) S(2)

S(2) Hg(0)

S(2) Hg(0)

S(1) Hg(0)

S(1) Hg(0)