Supplementary Material (ESI) for CrystEngComm This journal is (c) The Royal Society of Chemistry 2003 data__CSD_CIF_ROQNEQ _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 02-08-09 _audit_update_record 02-08-09 _chemical_formula_sum 'C6 H12 Hg N2 S4' _chemical_formula_weight 441.000 _cell_length_a 17.308(1) _cell_length_b 7.558(3) _cell_length_c 9.978(2) _cell_angle_alpha 90.000 _cell_angle_beta 113.24(1) _cell_angle_gamma 90.000 _cell_volume 1199.4(4) _cell_formula_units_Z 4 _symmetry_int_tables_number 15 _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C_2yc' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond ? 1.200 ? 1.200 ? 1.200 S ? 1.200 ? 1.200 N ? 1.200 ? 1.200 C ? 1.200 ? 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(1) Hg 0.0000 0.0000 0.0000 1.000 4 a 1 calc Uiso 0.00000 Hg(1) Hg 0.0000 0.0000 0.5000 1.000 4 a 1 calc Uiso 0.00000 Hg(1) Hg 0.0000 0.0000 1.0000 1.000 4 a 1 calc Uiso 0.00000 Hg(1) Hg 0.0000 0.0000 -0.5000 1.000 4 a 1 calc Uiso 0.00000 Hg(1) Hg 0.0000 0.0000 1.5000 1.000 4 a 1 calc Uiso 0.00000 S(1) S 0.0459 0.2875 -0.0303 1.000 8 f ? calc Uiso 0.00000 S(1) S -0.0459 -0.2875 0.0303 1.000 8 f ? calc Uiso 0.00000 S(1) S 0.0459 -0.2875 0.4697 1.000 8 f ? calc Uiso 0.00000 S(1) S -0.0459 0.2875 0.5303 1.000 8 f ? calc Uiso 0.00000 S(1) S 0.0459 0.2875 0.9697 1.000 8 f ? calc Uiso 0.00000 S(1) S -0.0459 -0.2875 1.0303 1.000 8 f ? calc Uiso 0.00000 S(2) S 0.1251(2) -0.0046(4) -0.1378(3) 1.000 8 f ? d Uiso 0.00000 S(2) S -0.1251(2) 0.0046(4) 0.1378(3) 1.000 8 f ? d Uiso 0.00000 S(2) S -0.1251(2) -0.0046(4) -0.3622(3) 1.000 8 f ? d Uiso 0.00000 S(2) S 0.1251(2) 0.0046(4) 0.3622(3) 1.000 8 f ? d Uiso 0.00000 S(2) S 0.1251(2) -0.0046(4) 0.8622(3) 1.000 8 f ? d Uiso 0.00000 S(2) S -0.1251(2) -0.0046(4) 0.6378(3) 1.000 8 f ? d Uiso 0.00000 S(2) S -0.1251(2) 0.0046(4) 1.1378(3) 1.000 8 f ? d Uiso 0.00000 S(2) S 0.1251(2) 0.0046(4) 1.3622(3) 1.000 8 f ? d Uiso 0.00000 N(1) N 0.1517(2) 0.3400(5) -0.1559(3) 1.000 8 f ? d Uiso 0.00000 N(1) N -0.1517(2) -0.3400(5) 0.1559(3) 1.000 8 f ? d Uiso 0.00000 N(1) N 0.1517(2) -0.3400(5) 0.3441(3) 1.000 8 f ? d Uiso 0.00000 N(1) N 0.1517(2) 0.3400(5) 0.8441(3) 1.000 8 f ? d Uiso 0.00000 N(1) N -0.1517(2) -0.3400(5) 1.1559(3) 1.000 8 f ? d Uiso 0.00000 N(1) N -0.1517(2) 0.3400(5) 0.6559(3) 1.000 8 f ? d Uiso 0.00000 C(1) C 0.1116(5) 0.215(1) -0.1130(9) 1.000 8 f ? d Uiso 0.00000 C(1) C -0.1116(5) -0.215(1) 0.1130(9) 1.000 8 f ? d Uiso 0.00000 C(1) C 0.1116(5) -0.215(1) 0.3870(9) 1.000 8 f ? d Uiso 0.00000 C(1) C -0.1116(5) 0.215(1) 0.6130(9) 1.000 8 f ? d Uiso 0.00000 C(1) C 0.1116(5) 0.215(1) 0.8870(9) 1.000 8 f ? d Uiso 0.00000 C(1) C -0.1116(5) -0.215(1) 1.1130(9) 1.000 8 f ? d Uiso 0.00000 C(2) C 0.1402(6) 0.529(2) -0.142(1) 1.000 8 f ? d Uiso 0.00000 C(2) C -0.1402(6) -0.529(2) 0.142(1) 1.000 8 f ? d Uiso 0.00000 C(2) C -0.1402(6) -0.529(2) 1.142(1) 1.000 8 f ? d Uiso 0.00000 C(2) C 0.1402(6) 0.529(2) 0.858(1) 1.000 8 f ? d Uiso 0.00000 C(2) C -0.1402(6) 0.529(2) 0.642(1) 1.000 8 f ? d Uiso 0.00000 C(2) C 0.1402(6) -0.529(2) 0.358(1) 1.000 8 f ? d Uiso 0.00000 C(3) C 0.2083(9) 0.295(2) -0.229(1) 1.000 8 f ? d Uiso 0.00000 C(3) C -0.2083(9) -0.295(2) 0.229(1) 1.000 8 f ? d Uiso 0.00000 C(3) C 0.2083(9) -0.295(2) 0.271(1) 1.000 8 f ? d Uiso 0.00000 C(3) C 0.2083(9) 0.295(2) 0.771(1) 1.000 8 f ? d Uiso 0.00000 C(3) C -0.2083(9) -0.295(2) 1.229(1) 1.000 8 f ? d Uiso 0.00000 C(3) C -0.2083(9) 0.295(2) 0.729(1) 1.000 8 f ? d Uiso 0.00000 H(1) H 0.1942(9) 0.583(2) -0.0857(10) 1.000 8 f ? d Uiso 0.00000 H(1) H -0.1942(9) -0.583(2) 0.0857(10) 1.000 8 f ? d Uiso 0.00000 H(1) H -0.1942(9) -0.583(2) 1.0857(10) 1.000 8 f ? d Uiso 0.00000 H(1) H 0.1942(9) 0.583(2) 0.9143(10) 1.000 8 f ? d Uiso 0.00000 H(1) H -0.1942(9) 0.583(2) 0.5857(10) 1.000 8 f ? d Uiso 0.00000 H(1) H 0.1942(9) -0.583(2) 0.4143(10) 1.000 8 f ? d Uiso 0.00000 H(2) H 0.1026 0.5473 -0.0921 1.000 8 f ? calc Uiso 0.00000 H(2) H -0.1026 -0.5473 0.0921 1.000 8 f ? calc Uiso 0.00000 H(2) H -0.1026 -0.5473 1.0921 1.000 8 f ? calc Uiso 0.00000 H(2) H 0.1026 0.5473 0.9079 1.000 8 f ? calc Uiso 0.00000 H(2) H -0.1026 0.5473 0.5921 1.000 8 f ? calc Uiso 0.00000 H(2) H 0.1026 -0.5473 0.4079 1.000 8 f ? calc Uiso 0.00000 H(3) H 0.1162 0.5824 -0.2378 1.000 8 f ? calc Uiso 0.00000 H(3) H -0.1162 -0.5824 0.2378 1.000 8 f ? calc Uiso 0.00000 H(3) H -0.1162 -0.5824 1.2378 1.000 8 f ? calc Uiso 0.00000 H(3) H 0.1162 0.5824 0.7622 1.000 8 f ? calc Uiso 0.00000 H(3) H -0.1162 0.5824 0.7378 1.000 8 f ? calc Uiso 0.00000 H(3) H 0.1162 -0.5824 0.2622 1.000 8 f ? calc Uiso 0.00000 H(4) H 0.2108 0.1673 -0.2378 1.000 8 f ? calc Uiso 0.00000 H(4) H -0.2108 -0.1673 0.2378 1.000 8 f ? calc Uiso 0.00000 H(4) H 0.2108 -0.1673 0.2622 1.000 8 f ? calc Uiso 0.00000 H(4) H 0.2108 0.1673 0.7622 1.000 8 f ? calc Uiso 0.00000 H(4) H -0.2108 -0.1673 1.2378 1.000 8 f ? calc Uiso 0.00000 H(4) H -0.2108 0.1673 0.7378 1.000 8 f ? calc Uiso 0.00000 H(5) H 0.2642 0.3402 -0.1728 1.000 8 f ? calc Uiso 0.00000 H(5) H -0.2642 -0.3402 0.1728 1.000 8 f ? calc Uiso 0.00000 H(5) H -0.2642 -0.3402 1.1728 1.000 8 f ? calc Uiso 0.00000 H(5) H 0.2642 0.3402 0.8272 1.000 8 f ? calc Uiso 0.00000 H(5) H -0.2642 0.3402 0.6728 1.000 8 f ? calc Uiso 0.00000 H(5) H 0.2642 -0.3402 0.3272 1.000 8 f ? calc Uiso 0.00000 H(6) H 0.1871 0.3473 -0.3259 1.000 8 f ? calc Uiso 0.00000 H(6) H -0.1871 -0.3473 0.3259 1.000 8 f ? calc Uiso 0.00000 H(6) H -0.1871 -0.3473 1.3259 1.000 8 f ? calc Uiso 0.00000 H(6) H 0.1871 0.3473 0.6741 1.000 8 f ? calc Uiso 0.00000 H(6) H -0.1871 0.3473 0.8259 1.000 8 f ? calc Uiso 0.00000 H(6) H 0.1871 -0.3473 0.1741 1.000 8 f ? calc Uiso 0.00000