data__Template_texra _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 03-05-07 _audit_update_record 03-05-07 _chemical_formula_sum 'C12 H10 Hg N S2' _chemical_formula_weight 432.930 _refine_ls_R_factor_all 0.048 _cell_length_a 11.1294(7) _cell_length_b 8.9365(6) _cell_length_c 25.780(2) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 2564.0(3) _cell_formula_units_Z 8 _symmetry_int_tables_number 61 _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P_2ac_2ab' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond ? 1.200 ? 1.200 S ? 1.200 ? 1.200 ? 1.200 N ? 1.200 ? 1.200 H ? 1.200 ? 1.200 C ? 1.200 ? 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 0.1536(0) 0.2328(0) 0.2259(0) 1.000 8 c 1 d Uani 0.01913(8) Hg(0) Hg 0.3464(0) 0.7328(0) 0.2259(0) 1.000 8 c 1 d Uani 0.01913(8) Hg(0) Hg 0.6536(0) 0.2328(0) 0.2741(0) 1.000 8 c 1 d Uani 0.01913(8) Hg(0) Hg -0.3464(0) 0.2328(0) 0.2741(0) 1.000 8 c 1 d Uani 0.01913(8) Hg(0) Hg 0.3464(0) -0.2672(0) 0.2259(0) 1.000 8 c 1 d Uani 0.01913(8) Hg(0) Hg 1.1536(0) 0.2328(0) 0.2259(0) 1.000 8 c 1 d Uani 0.01913(8) Hg(0) Hg 0.8464(0) 0.7328(0) 0.2741(0) 1.000 8 c 1 d Uani 0.01913(8) Hg(0) Hg -0.1536(0) 0.7328(0) 0.2741(0) 1.000 8 c 1 d Uani 0.01913(8) Hg(0) Hg 0.1536(0) 1.2328(0) 0.2259(0) 1.000 8 c 1 d Uani 0.01913(8) Hg(0) Hg -0.1536(0) -0.2672(0) 0.2741(0) 1.000 8 c 1 d Uani 0.01913(8) S(1) S 0.1870(2) 0.2954(3) 0.3142(1) 1.000 8 c ? d Uani 0.0239(5) S(1) S 0.6870(2) 0.2954(3) 0.1858(1) 1.000 8 c ? d Uani 0.0239(5) S(1) S -0.3130(2) 0.2954(3) 0.1858(1) 1.000 8 c ? d Uani 0.0239(5) S(1) S 0.3130(2) -0.2046(3) 0.3142(1) 1.000 8 c ? d Uani 0.0239(5) S(1) S 0.3130(2) 0.7954(3) 0.3142(1) 1.000 8 c ? d Uani 0.0239(5) S(2) S 0.3983(2) 0.3897(2) 0.2505(1) 1.000 8 c ? d Uani 0.0201(5) S(2) S 0.1017(2) -0.1103(2) 0.2505(1) 1.000 8 c ? d Uani 0.0201(5) S(2) S -0.1017(2) 0.3897(2) 0.2495(1) 1.000 8 c ? d Uani 0.0201(5) S(2) S 0.8983(2) 0.3897(2) 0.2495(1) 1.000 8 c ? d Uani 0.0201(5) S(2) S 0.1017(2) 0.8897(2) 0.2505(1) 1.000 8 c ? d Uani 0.0201(5) S(2) S 0.6017(2) -0.1103(2) 0.2495(1) 1.000 8 c ? d Uani 0.0201(5) S(2) S -0.6017(2) 0.3897(2) 0.2505(1) 1.000 8 c ? d Uani 0.0201(5) S(2) S -0.3983(2) -0.1103(2) 0.2495(1) 1.000 8 c ? d Uani 0.0201(5) S(2) S 0.6017(2) 0.8897(2) 0.2495(1) 1.000 8 c ? d Uani 0.0201(5) S(2) S 0.3983(2) -0.6103(2) 0.2505(1) 1.000 8 c ? d Uani 0.0201(5) N(1) N 0.5536(6) 0.5668(7) 0.3263(3) 1.000 8 c ? d Uani 0.022(2) N(1) N 1.0536(6) 0.5668(7) 0.1737(3) 1.000 8 c ? d Uani 0.022(2) N(1) N 0.0536(6) 0.5668(7) 0.1737(3) 1.000 8 c ? d Uani 0.022(2) N(1) N -0.0536(6) 0.0668(7) 0.3263(3) 1.000 8 c ? d Uani 0.022(2) N(1) N -0.0536(6) 1.0668(7) 0.3263(3) 1.000 8 c ? d Uani 0.022(2) H(1) H 0.5429(6) 0.5410(7) 0.2937(3) 1.000 8 c ? d Uiso 2.12000 H(1) H -0.0429(6) 0.0410(7) 0.2937(3) 1.000 8 c ? d Uiso 2.12000 H(1) H 0.0429(6) 0.5410(7) 0.2063(3) 1.000 8 c ? d Uiso 2.12000 H(1) H 1.0429(6) 0.5410(7) 0.2063(3) 1.000 8 c ? d Uiso 2.12000 H(1) H -0.0429(6) 1.0410(7) 0.2937(3) 1.000 8 c ? d Uiso 2.12000 H(1) H 0.6156(6) 0.6223(8) 0.3351(3) 1.000 8 c ? d Uiso 2.12000 H(1) H 1.1156(6) 0.6223(8) 0.1649(3) 1.000 8 c ? d Uiso 2.12000 H(1) H 0.1156(6) 0.6223(8) 0.1649(3) 1.000 8 c ? d Uiso 2.12000 H(1) H -0.1156(6) 0.1223(8) 0.3351(3) 1.000 8 c ? d Uiso 2.12000 H(1) H -0.1156(6) 1.1223(8) 0.3351(3) 1.000 8 c ? d Uiso 2.12000 C(1) C 0.3276(7) 0.3786(8) 0.3096(3) 1.000 8 c ? d Uani 0.013(2) C(1) C 0.8276(7) 0.3786(8) 0.1904(3) 1.000 8 c ? d Uani 0.013(2) C(1) C -0.1724(7) 0.3786(8) 0.1904(3) 1.000 8 c ? d Uani 0.013(2) C(1) C 0.1724(7) -0.1214(8) 0.3096(3) 1.000 8 c ? d Uani 0.013(2) C(1) C 0.1724(7) 0.8786(8) 0.3096(3) 1.000 8 c ? d Uani 0.013(2) C(2) C 0.3739(8) 0.4349(10) 0.3562(4) 1.000 8 c ? d Uani 0.014(3) C(2) C 0.8739(8) 0.4349(10) 0.1438(4) 1.000 8 c ? d Uani 0.014(3) C(2) C -0.1261(8) 0.4349(10) 0.1438(4) 1.000 8 c ? d Uani 0.014(3) C(2) C 0.1261(8) -0.0651(10) 0.3562(4) 1.000 8 c ? d Uani 0.014(3) C(2) C 0.1261(8) 0.9349(10) 0.3562(4) 1.000 8 c ? d Uani 0.014(3) C(3) C 0.4762(8) 0.5220(11) 0.3622(4) 1.000 8 c ? d Uani 0.017(3) C(3) C 0.9762(8) 0.5220(11) 0.1378(4) 1.000 8 c ? d Uani 0.017(3) C(3) C -0.0238(8) 0.5220(11) 0.1378(4) 1.000 8 c ? d Uani 0.017(3) C(3) C 0.0238(8) 0.0220(11) 0.3622(4) 1.000 8 c ? d Uani 0.017(3) C(3) C 0.0238(8) 1.0220(11) 0.3622(4) 1.000 8 c ? d Uani 0.017(3) C(4) C 0.4894(7) 0.5735(10) 0.4169(3) 1.000 8 c ? d Uani 0.027(2) C(4) C 0.9894(7) 0.5735(10) 0.0831(3) 1.000 8 c ? d Uani 0.027(2) C(4) C -0.0106(7) 0.5735(10) 0.0831(3) 1.000 8 c ? d Uani 0.027(2) C(4) C 0.0106(7) 0.0735(10) 0.4169(3) 1.000 8 c ? d Uani 0.027(2) C(4) C 0.0106(7) 1.0735(10) 0.4169(3) 1.000 8 c ? d Uani 0.027(2) H(4) H 0.4657(7) 0.6798(9) 0.4205(3) 1.000 8 c ? d Uiso 2.55600 H(4) H 0.9657(7) 0.6798(9) 0.0795(3) 1.000 8 c ? d Uiso 2.55600 H(4) H -0.0343(7) 0.6798(9) 0.0795(3) 1.000 8 c ? d Uiso 2.55600 H(4) H 0.0343(7) 0.1798(9) 0.4205(3) 1.000 8 c ? d Uiso 2.55600 H(4) H 0.0343(7) 1.1798(9) 0.4205(3) 1.000 8 c ? d Uiso 2.55600 H(4) H 0.5732(7) 0.5614(10) 0.4290(3) 1.000 8 c ? d Uiso 2.55600 H(4) H 1.0732(7) 0.5614(10) 0.0710(3) 1.000 8 c ? d Uiso 2.55600 H(4) H 0.0732(7) 0.5614(10) 0.0710(3) 1.000 8 c ? d Uiso 2.55600 H(4) H -0.0732(7) 0.0614(10) 0.4290(3) 1.000 8 c ? d Uiso 2.55600 H(4) H -0.0732(7) 1.0614(10) 0.4290(3) 1.000 8 c ? d Uiso 2.55600 C(5) C 0.4038(9) 0.4711(10) 0.4472(4) 1.000 8 c ? d Uani 0.031(2) C(5) C 0.9038(9) 0.4711(10) 0.0528(4) 1.000 8 c ? d Uani 0.031(2) C(5) C -0.0962(9) 0.4711(10) 0.0528(4) 1.000 8 c ? d Uani 0.031(2) C(5) C 0.0962(9) -0.0289(10) 0.4472(4) 1.000 8 c ? d Uani 0.031(2) C(5) C 0.0962(9) 0.9711(10) 0.4472(4) 1.000 8 c ? d Uani 0.031(2) H(5) H 0.4475(10) 0.3839(12) 0.4616(4) 1.000 8 c ? d Uiso 2.98000 H(5) H 0.9475(10) 0.3839(12) 0.0384(4) 1.000 8 c ? d Uiso 2.98000 H(5) H -0.0525(10) 0.3839(12) 0.0384(4) 1.000 8 c ? d Uiso 2.98000 H(5) H 0.0525(10) -0.1161(12) 0.4616(4) 1.000 8 c ? d Uiso 2.98000 H(5) H 0.0525(10) 0.8839(12) 0.4616(4) 1.000 8 c ? d Uiso 2.98000 H(5) H 0.3654(10) 0.5262(11) 0.4761(4) 1.000 8 c ? d Uiso 2.98000 H(5) H 0.8654(10) 0.5262(11) 0.0239(4) 1.000 8 c ? d Uiso 2.98000 H(5) H -0.1346(10) 0.5262(11) 0.0239(4) 1.000 8 c ? d Uiso 2.98000 H(5) H 0.1346(10) 0.0262(11) 0.4761(4) 1.000 8 c ? d Uiso 2.98000 H(5) H 0.1346(10) 1.0262(11) 0.4761(4) 1.000 8 c ? d Uiso 2.98000 C(6) C 0.3107(9) 0.4214(10) 0.4077(4) 1.000 8 c ? d Uani 0.022(3) C(6) C 0.8107(9) 0.4214(10) 0.0923(4) 1.000 8 c ? d Uani 0.022(3) C(6) C -0.1893(9) 0.4214(10) 0.0923(4) 1.000 8 c ? d Uani 0.022(3) C(6) C 0.1893(9) -0.0786(10) 0.4077(4) 1.000 8 c ? d Uani 0.022(3) C(6) C 0.1893(9) 0.9214(10) 0.4077(4) 1.000 8 c ? d Uani 0.022(3) H(6) H 0.2855 0.3168 0.4142 1.000 8 c ? calc Uiso 2.10300 H(6) H 0.7855 0.3168 0.0858 1.000 8 c ? calc Uiso 2.10300 H(6) H -0.2145 0.3168 0.0858 1.000 8 c ? calc Uiso 2.10300 H(6) H 0.2145 -0.1832 0.4142 1.000 8 c ? calc Uiso 2.10300 H(6) H 0.2145 0.8168 0.4142 1.000 8 c ? calc Uiso 2.10300 H(6) H 0.2390 0.4868 0.4089 1.000 8 c ? calc Uiso 2.10300 H(6) H 0.7390 0.4868 0.0911 1.000 8 c ? calc Uiso 2.10300 H(6) H -0.2610 0.4868 0.0911 1.000 8 c ? calc Uiso 2.10300 H(6) H 0.2610 -0.0132 0.4089 1.000 8 c ? calc Uiso 2.10300 H(6) H 0.2610 0.9868 0.4089 1.000 8 c ? calc Uiso 2.10300 C(7) C 0.1401 0.1924 0.1469 1.000 8 c ? calc Uani 0.01800 C(7) C 0.6401 0.1924 0.3531 1.000 8 c ? calc Uani 0.01800 C(7) C -0.3599 0.1924 0.3531 1.000 8 c ? calc Uani 0.01800 C(7) C 0.3599 -0.3076 0.1469 1.000 8 c ? calc Uani 0.01800 C(7) C 0.3599 0.6924 0.1469 1.000 8 c ? calc Uani 0.01800 C(8) C 0.2140 0.2701 0.1124 1.000 8 c ? calc Uani 0.02400 C(8) C 0.7140 0.2701 0.3876 1.000 8 c ? calc Uani 0.02400 C(8) C -0.2860 0.2701 0.3876 1.000 8 c ? calc Uani 0.02400 C(8) C 0.2860 -0.2299 0.1124 1.000 8 c ? calc Uani 0.02400 C(8) C 0.2860 0.7701 0.1124 1.000 8 c ? calc Uani 0.02400 H(8) H 0.2686 0.3428 0.1253 1.000 8 c ? calc Uiso 2.26300 H(8) H 0.7686 0.3428 0.3747 1.000 8 c ? calc Uiso 2.26300 H(8) H -0.2314 0.3428 0.3747 1.000 8 c ? calc Uiso 2.26300 H(8) H 0.2314 -0.1572 0.1253 1.000 8 c ? calc Uiso 2.26300 H(8) H 0.2314 0.8428 0.1253 1.000 8 c ? calc Uiso 2.26300 C(9) C 0.2089 0.2427 0.0595 1.000 8 c ? calc Uani 0.03000 C(9) C 0.7089 0.2427 0.4405 1.000 8 c ? calc Uani 0.03000 C(9) C -0.2911 0.2427 0.4405 1.000 8 c ? calc Uani 0.03000 C(9) C 0.2911 -0.2573 0.0595 1.000 8 c ? calc Uani 0.03000 C(9) C 0.2911 0.7427 0.0595 1.000 8 c ? calc Uani 0.03000 H(9) H 0.2607 0.2960 0.0367 1.000 8 c ? calc Uiso 2.88200 H(9) H 0.7607 0.2960 0.4633 1.000 8 c ? calc Uiso 2.88200 H(9) H -0.2393 0.2960 0.4633 1.000 8 c ? calc Uiso 2.88200 H(9) H 0.2393 -0.2040 0.0367 1.000 8 c ? calc Uiso 2.88200 H(9) H 0.2393 0.7960 0.0367 1.000 8 c ? calc Uiso 2.88200 C(10) C 0.1301 0.1397 0.0396 1.000 8 c ? calc Uani 0.04000 C(10) C 0.6301 0.1397 0.4604 1.000 8 c ? calc Uani 0.04000 C(10) C -0.3699 0.1397 0.4604 1.000 8 c ? calc Uani 0.04000 C(10) C 0.3699 -0.3603 0.0396 1.000 8 c ? calc Uani 0.04000 C(10) C 0.3699 0.6397 0.0396 1.000 8 c ? calc Uani 0.04000 H(10) H 0.1270 0.1208 0.0034 1.000 8 c ? calc Uiso 3.77900 H(10) H 0.6270 0.1208 0.4966 1.000 8 c ? calc Uiso 3.77900 H(10) H -0.3730 0.1208 0.4966 1.000 8 c ? calc Uiso 3.77900 H(10) H 0.3730 -0.3792 0.0034 1.000 8 c ? calc Uiso 3.77900 H(10) H 0.3730 0.6208 0.0034 1.000 8 c ? calc Uiso 3.77900 C(11) C 0.0549 0.0635 0.0735 1.000 8 c ? calc Uani 0.04100 C(11) C 0.5549 0.0635 0.4265 1.000 8 c ? calc Uani 0.04100 C(11) C -0.4451 0.0635 0.4265 1.000 8 c ? calc Uani 0.04100 C(11) C 0.4451 -0.4365 0.0735 1.000 8 c ? calc Uani 0.04100 C(11) C 0.4451 0.5635 0.0735 1.000 8 c ? calc Uani 0.04100 H(11) H -0.0002 -0.0079 0.0601 1.000 8 c ? calc Uiso 3.88400 H(11) H 0.4998 -0.0079 0.4399 1.000 8 c ? calc Uiso 3.88400 H(11) H -0.5002 -0.0079 0.4399 1.000 8 c ? calc Uiso 3.88400 H(11) H 0.5002 -0.5079 0.0601 1.000 8 c ? calc Uiso 3.88400 H(11) H 0.5002 0.4921 0.0601 1.000 8 c ? calc Uiso 3.88400 C(12) C 0.0589 0.0897 0.1262 1.000 8 c ? calc Uani 0.02900 C(12) C 0.5589 0.0897 0.3738 1.000 8 c ? calc Uani 0.02900 C(12) C -0.4411 0.0897 0.3738 1.000 8 c ? calc Uani 0.02900 C(12) C 0.4411 -0.4103 0.1262 1.000 8 c ? calc Uani 0.02900 C(12) C 0.4411 0.5897 0.1262 1.000 8 c ? calc Uani 0.02900 H(12) H 0.0059 0.0371 0.1486 1.000 8 c ? calc Uiso 2.74300 H(12) H 0.4941 0.5372 0.1486 1.000 8 c ? calc Uiso 2.74300 H(12) H 0.5059 0.0371 0.3514 1.000 8 c ? calc Uiso 2.74300 H(12) H -0.4941 0.0371 0.3514 1.000 8 c ? calc Uiso 2.74300 H(12) H 0.4941 -0.4629 0.1486 1.000 8 c ? calc Uiso 2.74300 H(12) H -0.0059 0.5372 0.3514 1.000 8 c ? calc Uiso 2.74300 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) 0.0162(2) 0.0263(2) 0.0149(2) -0.00184(12) -0.00270(13) -0.00449(13) Hg(0) 0.0162(2) 0.0263(2) 0.0149(2) 0.00184(12) 0.00270(13) -0.00449(13) Hg(0) 0.0162(2) 0.0263(2) 0.0149(2) -0.00184(12) 0.00270(13) 0.00449(13) Hg(0) 0.0162(2) 0.0263(2) 0.0149(2) -0.00184(12) 0.00270(13) 0.00449(13) Hg(0) 0.0162(2) 0.0263(2) 0.0149(2) 0.00184(12) 0.00270(13) -0.00449(13) Hg(0) 0.0162(2) 0.0263(2) 0.0149(2) -0.00184(12) -0.00270(13) -0.00449(13) Hg(0) 0.0162(2) 0.0263(2) 0.0149(2) 0.00184(12) -0.00270(13) 0.00449(13) Hg(0) 0.0162(2) 0.0263(2) 0.0149(2) 0.00184(12) -0.00270(13) 0.00449(13) Hg(0) 0.0162(2) 0.0263(2) 0.0149(2) -0.00184(12) -0.00270(13) -0.00449(13) Hg(0) 0.0162(2) 0.0263(2) 0.0149(2) 0.00184(12) -0.00270(13) 0.00449(13) S(1) 0.0177(9) 0.0384(12) 0.0157(11) -0.0132(9) 0.0027(8) -0.0064(10) S(1) 0.0177(9) 0.0384(12) 0.0157(11) -0.0132(9) -0.0027(8) 0.0064(10) S(1) 0.0177(9) 0.0384(12) 0.0157(11) -0.0132(9) -0.0027(8) 0.0064(10) S(1) 0.0177(9) 0.0384(12) 0.0157(11) 0.0132(9) -0.0027(8) -0.0064(10) S(1) 0.0177(9) 0.0384(12) 0.0157(11) 0.0132(9) -0.0027(8) -0.0064(10) S(2) 0.0178(9) 0.0291(10) 0.0132(10) -0.0036(9) 0.0038(8) -0.0025(10) S(2) 0.0178(9) 0.0291(10) 0.0132(10) 0.0036(9) -0.0038(8) -0.0025(10) S(2) 0.0178(9) 0.0291(10) 0.0132(10) -0.0036(9) -0.0038(8) 0.0025(10) S(2) 0.0178(9) 0.0291(10) 0.0132(10) -0.0036(9) -0.0038(8) 0.0025(10) S(2) 0.0178(9) 0.0291(10) 0.0132(10) 0.0036(9) -0.0038(8) -0.0025(10) S(2) 0.0178(9) 0.0291(10) 0.0132(10) 0.0036(9) 0.0038(8) 0.0025(10) S(2) 0.0178(9) 0.0291(10) 0.0132(10) -0.0036(9) 0.0038(8) -0.0025(10) S(2) 0.0178(9) 0.0291(10) 0.0132(10) 0.0036(9) 0.0038(8) 0.0025(10) S(2) 0.0178(9) 0.0291(10) 0.0132(10) 0.0036(9) 0.0038(8) 0.0025(10) S(2) 0.0178(9) 0.0291(10) 0.0132(10) -0.0036(9) 0.0038(8) -0.0025(10) N(1) 0.016(3) 0.026(3) 0.025(4) -0.010(3) -0.001(3) -0.001(3) N(1) 0.016(3) 0.026(3) 0.025(4) -0.010(3) 0.001(3) 0.001(3) N(1) 0.016(3) 0.026(3) 0.025(4) -0.010(3) 0.001(3) 0.001(3) N(1) 0.016(3) 0.026(3) 0.025(4) 0.010(3) 0.001(3) -0.001(3) N(1) 0.016(3) 0.026(3) 0.025(4) 0.010(3) 0.001(3) -0.001(3) C(1) 0.013(4) 0.014(4) 0.012(4) 0.000(3) -0.001(3) 0.001(3) C(1) 0.013(4) 0.014(4) 0.012(4) 0.000(3) 0.001(3) -0.001(3) C(1) 0.013(4) 0.014(4) 0.012(4) 0.000(3) 0.001(3) -0.001(3) C(1) 0.013(4) 0.014(4) 0.012(4) 0.000(3) 0.001(3) 0.001(3) C(1) 0.013(4) 0.014(4) 0.012(4) 0.000(3) 0.001(3) 0.001(3) C(2) 0.011(5) 0.020(5) 0.011(6) -0.002(4) 0.002(4) -0.001(4) C(2) 0.011(5) 0.020(5) 0.011(6) -0.002(4) -0.002(4) 0.001(4) C(2) 0.011(5) 0.020(5) 0.011(6) -0.002(4) -0.002(4) 0.001(4) C(2) 0.011(5) 0.020(5) 0.011(6) 0.002(4) -0.002(4) -0.001(4) C(2) 0.011(5) 0.020(5) 0.011(6) 0.002(4) -0.002(4) -0.001(4) C(3) 0.013(5) 0.020(6) 0.017(5) 0.003(4) -0.004(4) 0.000(4) C(3) 0.013(5) 0.020(6) 0.017(5) 0.003(4) 0.004(4) 0.000(4) C(3) 0.013(5) 0.020(6) 0.017(5) 0.003(4) 0.004(4) 0.000(4) C(3) 0.013(5) 0.020(6) 0.017(5) -0.003(4) 0.004(4) 0.000(4) C(3) 0.013(5) 0.020(6) 0.017(5) -0.003(4) 0.004(4) 0.000(4) C(4) 0.021(4) 0.036(5) 0.024(4) -0.004(4) -0.008(3) -0.010(4) C(4) 0.021(4) 0.036(5) 0.024(4) -0.004(4) 0.008(3) 0.010(4) C(4) 0.021(4) 0.036(5) 0.024(4) -0.004(4) 0.008(3) 0.010(4) C(4) 0.021(4) 0.036(5) 0.024(4) 0.004(4) 0.008(3) -0.010(4) C(4) 0.021(4) 0.036(5) 0.024(4) 0.004(4) 0.008(3) -0.010(4) C(5) 0.027(5) 0.048(5) 0.019(5) -0.007(4) -0.003(4) -0.005(4) C(5) 0.027(5) 0.048(5) 0.019(5) -0.007(4) 0.003(4) 0.005(4) C(5) 0.027(5) 0.048(5) 0.019(5) -0.007(4) 0.003(4) 0.005(4) C(5) 0.027(5) 0.048(5) 0.019(5) 0.007(4) 0.003(4) -0.005(4) C(5) 0.027(5) 0.048(5) 0.019(5) 0.007(4) 0.003(4) -0.005(4) C(6) 0.018(5) 0.035(5) 0.014(6) -0.008(4) 0.003(5) -0.001(4) C(6) 0.018(5) 0.035(5) 0.014(6) -0.008(4) -0.003(5) 0.001(4) C(6) 0.018(5) 0.035(5) 0.014(6) -0.008(4) -0.003(5) 0.001(4) C(6) 0.018(5) 0.035(5) 0.014(6) 0.008(4) -0.003(5) -0.001(4) C(6) 0.018(5) 0.035(5) 0.014(6) 0.008(4) -0.003(5) -0.001(4) C(7) 0.01610 0.02330 0.01440 0.00610 -0.00420 -0.00390 C(7) 0.01610 0.02330 0.01440 0.00610 0.00420 0.00390 C(7) 0.01610 0.02330 0.01440 0.00610 0.00420 0.00390 C(7) 0.01610 0.02330 0.01440 -0.00610 0.00420 -0.00390 C(7) 0.01610 0.02330 0.01440 -0.00610 0.00420 -0.00390 C(8) 0.01950 0.03050 0.02160 0.00390 -0.00320 0.00060 C(8) 0.01950 0.03050 0.02160 0.00390 0.00320 -0.00060 C(8) 0.01950 0.03050 0.02160 0.00390 0.00320 -0.00060 C(8) 0.01950 0.03050 0.02160 -0.00390 0.00320 0.00060 C(8) 0.01950 0.03050 0.02160 -0.00390 0.00320 0.00060 C(9) 0.03050 0.04280 0.01800 0.00830 0.00190 0.00490 C(9) 0.03050 0.04280 0.01800 0.00830 -0.00190 -0.00490 C(9) 0.03050 0.04280 0.01800 0.00830 -0.00190 -0.00490 C(9) 0.03050 0.04280 0.01800 -0.00830 -0.00190 0.00490 C(9) 0.03050 0.04280 0.01800 -0.00830 -0.00190 0.00490 C(10) 0.04520 0.05570 0.01880 0.01230 -0.00930 -0.00720 C(10) 0.04520 0.05570 0.01880 0.01230 0.00930 0.00720 C(10) 0.04520 0.05570 0.01880 0.01230 0.00930 0.00720 C(10) 0.04520 0.05570 0.01880 -0.01230 0.00930 -0.00720 C(10) 0.04520 0.05570 0.01880 -0.01230 0.00930 -0.00720 C(11) 0.04000 0.04760 0.03540 -0.00180 -0.01960 -0.01210 C(11) 0.04000 0.04760 0.03540 -0.00180 0.01960 0.01210 C(11) 0.04000 0.04760 0.03540 -0.00180 0.01960 0.01210 C(11) 0.04000 0.04760 0.03540 0.00180 0.01960 -0.01210 C(11) 0.04000 0.04760 0.03540 0.00180 0.01960 -0.01210 C(12) 0.02240 0.03030 0.03410 -0.00260 -0.00450 0.00000 C(12) 0.02240 0.03030 0.03410 -0.00260 0.00450 0.00000 C(12) 0.02240 0.03030 0.03410 -0.00260 0.00450 0.00000 C(12) 0.02240 0.03030 0.03410 0.00260 0.00450 0.00000 C(12) 0.02240 0.03030 0.03410 0.00260 0.00450 0.00000 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 S(2) Hg(0) Hg(0) S(2) Hg(0) S(2) Hg(0) S(2) Hg(0) S(2) C(7) S(2) Hg(0) S(2) Hg(0) S(2) Hg(0) S(2) S(2) Hg(0) C(2) Hg(0) S(2) Hg(0) Hg(0) S(2) Hg(0) S(2) Hg(0) S(2) Hg(0) S(2) Hg(0) S(2) S(2) Hg(0) S(2) Hg(0) S(2) Hg(0) Hg(0) S(2)