Supplementary Material (ESI) for CrystEngComm This journal is (c) The Royal Society of Chemistry 2003 data__CSD_CIF_FETTUT _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 02-02-10 _audit_update_record 02-02-10 _chemical_formula_sum 'C8 H12 Hg2 O4 S8' _chemical_formula_weight 829.840 _cell_length_a 10.605(1) _cell_length_b 8.003(2) _cell_length_c 23.478(2) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 1992.6(4) _cell_formula_units_Z 4 _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 ? 1.200 ? 1.200 ? 1.200 ? 1.200 ? 1.200 ? 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(1) Hg 0.1488 0.0857 0.2068 1.000 8 c 1 calc Uiso 0.00000 Hg(1) Hg -0.1488 0.5857 0.2932 1.000 8 c 1 calc Uiso 0.00000 Hg(1) Hg 0.1488 1.0857 0.2068 1.000 8 c 1 calc Uiso 0.00000 Hg(1) Hg -0.1488 1.5857 0.2932 1.000 8 c 1 calc Uiso 0.00000 Hg(1) Hg -0.1488 -0.4143 0.2932 1.000 8 c 1 calc Uiso 0.00000 Hg(1) Hg 0.1488 -0.9143 0.2068 1.000 8 c 1 calc Uiso 0.00000 S(1) S 0.3035(0) 0.1965(0) 0.1449(0) 1.000 8 c ? d Uiso 0.00000 S(1) S -0.3035(0) 0.6965(0) 0.3551(0) 1.000 8 c ? d Uiso 0.00000 S(1) S 0.3035(0) 1.1965(0) 0.1449(0) 1.000 8 c ? d Uiso 0.00000 S(1) S -0.3035(0) -0.3035(0) 0.3551(0) 1.000 8 c ? d Uiso 0.00000 S(2) S 0.2667(3) 0.3553(4) 0.0327(1) 1.000 8 c ? d Uiso 0.00000 S(2) S -0.2667(3) 0.8553(4) 0.4673(1) 1.000 8 c ? d Uiso 0.00000 S(2) S 0.2667(3) 1.3553(4) 0.0327(1) 1.000 8 c ? d Uiso 0.00000 S(2) S -0.2667(3) -0.1447(4) 0.4673(1) 1.000 8 c ? d Uiso 0.00000 C(1) C 0.2070(4) 0.2855(5) 0.0922(1) 1.000 8 c ? d Uiso 0.00000 C(1) C -0.2070(4) 0.7855(5) 0.4078(1) 1.000 8 c ? d Uiso 0.00000 C(1) C 0.2070(4) 1.2855(5) 0.0922(1) 1.000 8 c ? d Uiso 0.00000 C(1) C -0.2070(4) -0.2145(5) 0.4078(1) 1.000 8 c ? d Uiso 0.00000 O(1) O 0.0886(10) 0.2881(12) 0.1067(4) 1.000 8 c ? d Uiso 0.00000 O(1) O -0.0886(10) 0.7881(12) 0.3933(4) 1.000 8 c ? d Uiso 0.00000 O(1) O 0.0886(10) 1.2881(12) 0.1067(4) 1.000 8 c ? d Uiso 0.00000 O(1) O -0.0886(10) -0.2119(12) 0.3933(4) 1.000 8 c ? d Uiso 0.00000 C(2) C -0.0019(7) 0.3712(10) 0.0697(3) 1.000 8 c ? d Uiso 0.00000 C(2) C 0.0019(7) 0.8712(10) 0.4303(3) 1.000 8 c ? d Uiso 0.00000 C(2) C -0.0019(7) 1.3712(10) 0.0697(3) 1.000 8 c ? d Uiso 0.00000 C(2) C 0.0019(7) -0.1288(10) 0.4303(3) 1.000 8 c ? d Uiso 0.00000 S(3) S -0.0270(12) -0.058(2) 0.2467(6) 1.000 8 c ? d Uiso 0.00000 S(3) S 0.0270(12) 0.442(2) 0.2533(6) 1.000 8 c ? d Uiso 0.00000 S(3) S -0.0270(12) 0.942(2) 0.2467(6) 1.000 8 c ? d Uiso 0.00000 S(3) S 0.0270(12) 1.442(2) 0.2533(6) 1.000 8 c ? d Uiso 0.00000 S(3) S 0.0270(12) -0.558(2) 0.2533(6) 1.000 8 c ? d Uiso 0.00000 S(4) S -0.2228(3) -0.2528(3) 0.1866(1) 1.000 8 c ? d Uiso 0.00000 S(4) S 0.2228(3) 0.2472(3) 0.3134(1) 1.000 8 c ? d Uiso 0.00000 S(4) S -0.2228(3) 0.7472(3) 0.1866(1) 1.000 8 c ? d Uiso 0.00000 S(4) S 0.2228(3) 1.2472(3) 0.3134(1) 1.000 8 c ? d Uiso 0.00000 S(4) S 0.2228(3) -0.7528(3) 0.3134(1) 1.000 8 c ? d Uiso 0.00000 C(3) C -0.1048(3) -0.1213(5) 0.1849(1) 1.000 8 c ? d Uiso 0.00000 C(3) C 0.1048(3) 0.3787(5) 0.3151(1) 1.000 8 c ? d Uiso 0.00000 C(3) C -0.1048(3) 0.8787(5) 0.1849(1) 1.000 8 c ? d Uiso 0.00000 C(3) C 0.1048(3) 1.3787(5) 0.3151(1) 1.000 8 c ? d Uiso 0.00000 C(3) C 0.1048(3) -0.6213(5) 0.3151(1) 1.000 8 c ? d Uiso 0.00000 O(2) O -0.0588(10) -0.0479(12) 0.1380(4) 1.000 8 c ? d Uiso 0.00000 O(2) O 0.0588(10) 0.4521(12) 0.3620(4) 1.000 8 c ? d Uiso 0.00000 O(2) O -0.0588(10) 0.9521(12) 0.1380(4) 1.000 8 c ? d Uiso 0.00000 O(2) O 0.0588(10) 1.4521(12) 0.3620(4) 1.000 8 c ? d Uiso 0.00000 O(2) O 0.0588(10) -0.5479(12) 0.3620(4) 1.000 8 c ? d Uiso 0.00000 C(4) C -0.1082(7) -0.0939(9) 0.0841(3) 1.000 8 c ? d Uiso 0.00000 C(4) C 0.1082(7) 0.4061(9) 0.4159(3) 1.000 8 c ? d Uiso 0.00000 C(4) C -0.1082(7) 0.9061(9) 0.0841(3) 1.000 8 c ? d Uiso 0.00000 C(4) C 0.1082(7) 1.4061(9) 0.4159(3) 1.000 8 c ? d Uiso 0.00000 C(4) C 0.1082(7) -0.5939(9) 0.4159(3) 1.000 8 c ? d Uiso 0.00000 H(1) H -0.086(1) 0.363(2) 0.0861(5) 1.000 8 c ? d Uiso 0.00000 H(1) H 0.086(1) 0.863(2) 0.4139(5) 1.000 8 c ? d Uiso 0.00000 H(1) H -0.086(1) 1.363(2) 0.0861(5) 1.000 8 c ? d Uiso 0.00000 H(1) H 0.086(1) -0.137(2) 0.4139(5) 1.000 8 c ? d Uiso 0.00000 H(2) H -0.0014(12) 0.318(2) 0.0325(6) 1.000 8 c ? d Uiso 0.00000 H(2) H 0.0014(12) 0.818(2) 0.4675(6) 1.000 8 c ? d Uiso 0.00000 H(2) H -0.0014(12) 1.318(2) 0.0325(6) 1.000 8 c ? d Uiso 0.00000 H(2) H 0.0014(12) -0.182(2) 0.4675(6) 1.000 8 c ? d Uiso 0.00000 H(3) H 0.0208(12) 0.488(2) 0.0657(6) 1.000 8 c ? d Uiso 0.00000 H(3) H -0.0208(12) 0.988(2) 0.4343(6) 1.000 8 c ? d Uiso 0.00000 H(3) H 0.0208(12) 1.488(2) 0.0657(6) 1.000 8 c ? d Uiso 0.00000 H(3) H -0.0208(12) -0.012(2) 0.4343(6) 1.000 8 c ? d Uiso 0.00000 H(4) H -0.0660(12) -0.030(2) 0.0545(2) 1.000 8 c ? d Uiso 0.00000 H(4) H 0.0660(12) 0.470(2) 0.4455(2) 1.000 8 c ? d Uiso 0.00000 H(4) H -0.0660(12) 0.970(2) 0.0545(2) 1.000 8 c ? d Uiso 0.00000 H(4) H 0.0660(12) 1.470(2) 0.4455(2) 1.000 8 c ? d Uiso 0.00000 H(4) H 0.0660(12) -0.530(2) 0.4455(2) 1.000 8 c ? d Uiso 0.00000 H(5) H -0.198(1) -0.071(2) 0.0830(5) 1.000 8 c ? d Uiso 0.00000 H(5) H 0.198(1) 0.429(2) 0.4170(5) 1.000 8 c ? d Uiso 0.00000 H(5) H -0.198(1) 0.929(2) 0.0830(5) 1.000 8 c ? d Uiso 0.00000 H(5) H 0.198(1) 1.429(2) 0.4170(5) 1.000 8 c ? d Uiso 0.00000 H(5) H 0.198(1) -0.571(2) 0.4170(5) 1.000 8 c ? d Uiso 0.00000 H(6) H -0.094(1) -0.212(2) 0.0779(5) 1.000 8 c ? d Uiso 0.00000 H(6) H 0.094(1) 0.288(2) 0.4221(5) 1.000 8 c ? d Uiso 0.00000 H(6) H -0.094(1) 0.788(2) 0.0779(5) 1.000 8 c ? d Uiso 0.00000 H(6) H 0.094(1) 1.288(2) 0.4221(5) 1.000 8 c ? d Uiso 0.00000 H(6) H 0.094(1) -0.712(2) 0.4221(5) 1.000 8 c ? d Uiso 0.00000