data__H98-13_ _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 03-05-02 _audit_update_record 03-05-02 _chemical_formula_sum 'C4 H8' _chemical_formula_weight 56.110 _cell_length_a 7.2421(5) _cell_length_b 6.899(3) _cell_length_c 8.342(1) _cell_angle_alpha 90.000 _cell_angle_beta 106.457(8) _cell_angle_gamma 90.000 _cell_volume 399.7(1) _symmetry_int_tables_number 4 _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P_2yb' 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 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 0.1014 0.4437 0.9058 1.000 2 a 1 calc Uani 0.05900 Hg(1) Hg -0.1014 -0.0563 1.0942 1.000 2 a 1 calc Uani 0.05900 Hg(1) Hg -0.1014 0.9437 1.0942 1.000 2 a 1 calc Uani 0.05900 Hg(1) Hg 0.1014 -0.5563 0.9058 1.000 2 a 1 calc Uani 0.05900 Hg(1) Hg 0.1014 1.4437 0.9058 1.000 2 a 1 calc Uani 0.05900 Hg(1) Hg -0.1014 -1.0563 1.0942 1.000 2 a 1 calc Uani 0.05900 Hg(1) Hg 0.1014 -1.5563 0.9058 1.000 2 a 1 calc Uani 0.05900 Hg(1) Hg -0.1014 1.9437 1.0942 1.000 2 a 1 calc Uani 0.05900 O(0) O -0.2077(0) 0.4470(12) 1.2898(0) 1.000 2 a ? d Uani 0.06800 Oa(0) O 0.2077(0) -0.0530(12) 0.7102(0) 1.000 2 a ? d Uani 0.06800 Ob(0) O -0.2077(0) -0.5530(12) 1.2898(0) 1.000 2 a ? d Uani 0.06800 Oc(0) O 0.2077(0) 0.9470(12) 0.7102(0) 1.000 2 a ? d Uani 0.06800 Od(0) O 0.2077(0) -1.0530(12) 0.7102(0) 1.000 2 a ? d Uani 0.06800 Oe(0) O -0.2077(0) 1.4470(12) 1.2898(0) 1.000 2 a ? d Uani 0.06800 S(1) S 0.0800(9) 0.464(4) 1.1861(9) 1.000 2 a ? d Uani 0.06800 S(1) S -0.0800(9) -0.036(4) 0.8139(9) 1.000 2 a ? d Uani 0.06800 S(1) S 0.0800(9) -0.536(4) 1.1861(9) 1.000 2 a ? d Uani 0.06800 S(1) S -0.0800(9) 0.964(4) 0.8139(9) 1.000 2 a ? d Uani 0.06800 S(1) S -0.0800(9) -1.036(4) 0.8139(9) 1.000 2 a ? d Uani 0.06800 S(1) S 0.0800(9) 1.464(4) 1.1861(9) 1.000 2 a ? d Uani 0.06800 S(1) S 0.0800(9) -1.536(4) 1.1861(9) 1.000 2 a ? d Uani 0.06800 S(1) S -0.0800(9) 1.964(4) 0.8139(9) 1.000 2 a ? d Uani 0.06800 S(2) S -0.3258(4) 0.456(2) 0.9619(3) 1.000 2 a ? d Uani 0.07500 S(2) S 0.3258(4) -0.044(2) 1.0381(3) 1.000 2 a ? d Uani 0.07500 S(2) S -0.3258(4) -0.544(2) 0.9619(3) 1.000 2 a ? d Uani 0.07500 S(2) S 0.3258(4) 0.956(2) 1.0381(3) 1.000 2 a ? d Uani 0.07500 S(2) S 0.3258(4) -1.044(2) 1.0381(3) 1.000 2 a ? d Uani 0.07500 S(2) S -0.3258(4) 1.456(2) 0.9619(3) 1.000 2 a ? d Uani 0.07500 C(1) C 0.1442(4) 0.468(2) 0.6694(3) 1.000 2 a ? d Uani 0.07000 C(1) C -0.1442(4) -0.032(2) 1.3306(3) 1.000 2 a ? d Uani 0.07000 C(1) C 0.1442(4) -0.532(2) 0.6694(3) 1.000 2 a ? d Uani 0.07000 C(1) C -0.1442(4) 0.968(2) 1.3306(3) 1.000 2 a ? d Uani 0.07000 C(1) C -0.1442(4) -1.032(2) 1.3306(3) 1.000 2 a ? d Uani 0.07000 C(1) C 0.1442(4) 1.468(2) 0.6694(3) 1.000 2 a ? d Uani 0.07000 H(1) H 0.034(2) 0.528(9) 0.594(2) 1.000 2 a ? d Uiso 0.00000 H(1) H -0.034(2) 0.028(9) 1.406(2) 1.000 2 a ? d Uiso 0.00000 H(1) H 0.034(2) -0.472(9) 0.594(2) 1.000 2 a ? d Uiso 0.00000 H(1) H -0.034(2) 1.028(9) 1.406(2) 1.000 2 a ? d Uiso 0.00000 H(1) H -0.034(2) -0.972(9) 1.406(2) 1.000 2 a ? d Uiso 0.00000 H(1) H 0.034(2) 1.528(9) 0.594(2) 1.000 2 a ? d Uiso 0.00000 H(1) H 0.162(7) 0.34(2) 0.629(4) 1.000 2 a ? d Uiso 0.00000 H(1) H -0.162(7) -0.16(2) 1.371(4) 1.000 2 a ? d Uiso 0.00000 H(1) H -0.162(7) 0.84(2) 1.371(4) 1.000 2 a ? d Uiso 0.00000 H(1) H 0.162(7) -0.66(2) 0.629(4) 1.000 2 a ? d Uiso 0.00000 H(1) H -0.162(7) -1.16(2) 1.371(4) 1.000 2 a ? d Uiso 0.00000 H(1) H 0.162(7) 1.34(2) 0.629(4) 1.000 2 a ? d Uiso 0.00000 H(1) H 0.26(2) 0.545(9) 0.677(6) 1.000 2 a ? d Uiso 0.00000 H(1) H -0.26(2) 0.045(9) 1.323(6) 1.000 2 a ? d Uiso 0.00000 H(1) H 0.26(2) -0.455(9) 0.677(6) 1.000 2 a ? d Uiso 0.00000 H(1) H -0.26(2) 1.045(9) 1.323(6) 1.000 2 a ? d Uiso 0.00000 H(1) H -0.26(2) -0.955(9) 1.323(6) 1.000 2 a ? d Uiso 0.00000 H(1) H 0.26(2) 1.545(9) 0.677(6) 1.000 2 a ? d Uiso 0.00000 C(2) C -0.163(9) 0.43(2) 1.149(3) 1.000 2 a ? d Uani 0.04900 C(2) C 0.163(9) -0.07(2) 0.851(3) 1.000 2 a ? d Uani 0.04900 C(2) C -0.163(9) -0.57(2) 1.149(3) 1.000 2 a ? d Uani 0.04900 C(2) C 0.163(9) 0.93(2) 0.851(3) 1.000 2 a ? d Uani 0.04900 C(2) C 0.163(9) -1.07(2) 0.851(3) 1.000 2 a ? d Uani 0.04900 C(2) C -0.163(9) 1.43(2) 1.149(3) 1.000 2 a ? d Uani 0.04900 C(3) C -0.4065(13) 0.458(6) 1.2884(12) 1.000 2 a ? d Uani 0.07700 C(3) C 0.4065(13) -0.042(6) 0.7116(12) 1.000 2 a ? d Uani 0.07700 C(3) C -0.4065(13) -0.542(6) 1.2884(12) 1.000 2 a ? d Uani 0.07700 C(3) C 0.4065(13) 0.958(6) 0.7116(12) 1.000 2 a ? d Uani 0.07700 C(3) C 0.4065(13) -1.042(6) 0.7116(12) 1.000 2 a ? d Uani 0.07700 C(3) C -0.4065(13) 1.458(6) 1.2884(12) 1.000 2 a ? d Uani 0.07700 H(3) H -0.477(1) 0.345(9) 1.233(2) 1.000 2 a ? d Uiso 0.00000 H(3) H 0.477(1) -0.155(9) 0.767(2) 1.000 2 a ? d Uiso 0.00000 H(3) H -0.477(1) -0.655(9) 1.233(2) 1.000 2 a ? d Uiso 0.00000 H(3) H 0.477(1) 0.845(9) 0.767(2) 1.000 2 a ? d Uiso 0.00000 H(3) H 0.477(1) -1.155(9) 0.767(2) 1.000 2 a ? d Uiso 0.00000 H(3) H -0.477(1) 1.345(9) 1.233(2) 1.000 2 a ? d Uiso 0.00000 H(3) H -0.466(1) 0.574(9) 1.231(2) 1.000 2 a ? d Uiso 0.00000 H(3) H 0.466(1) 0.074(9) 0.769(2) 1.000 2 a ? d Uiso 0.00000 H(3) H -0.466(1) -0.426(9) 1.231(2) 1.000 2 a ? d Uiso 0.00000 H(3) H 0.466(1) 1.074(9) 0.769(2) 1.000 2 a ? d Uiso 0.00000 H(3) H 0.466(1) -0.926(9) 0.769(2) 1.000 2 a ? d Uiso 0.00000 H(3) H -0.466(1) 1.574(9) 1.231(2) 1.000 2 a ? d Uiso 0.00000 C(4) C -0.406(1) 0.463(9) 1.474(2) 1.000 2 a ? d Uani 0.10500 C(4) C 0.406(1) -0.037(9) 0.526(2) 1.000 2 a ? d Uani 0.10500 C(4) C -0.406(1) -0.537(9) 1.474(2) 1.000 2 a ? d Uani 0.10500 C(4) C 0.406(1) 0.963(9) 0.526(2) 1.000 2 a ? d Uani 0.10500 C(4) C 0.406(1) -1.037(9) 0.526(2) 1.000 2 a ? d Uani 0.10500 C(4) C -0.406(1) 1.463(9) 1.474(2) 1.000 2 a ? d Uani 0.10500 H(4) H -0.536(2) 0.457(8) 1.480(2) 1.000 2 a ? d Uiso 0.00000 H(4) H 0.536(2) -0.043(8) 0.520(2) 1.000 2 a ? d Uiso 0.00000 H(4) H -0.536(2) -0.543(8) 1.480(2) 1.000 2 a ? d Uiso 0.00000 H(4) H 0.536(2) 0.957(8) 0.520(2) 1.000 2 a ? d Uiso 0.00000 H(4) H 0.536(2) -1.043(8) 0.520(2) 1.000 2 a ? d Uiso 0.00000 H(4) H -0.536(2) 1.457(8) 1.480(2) 1.000 2 a ? d Uiso 0.00000 H(4) H -0.347(2) 0.582(8) 1.523(2) 1.000 2 a ? d Uiso 0.00000 H(4) H 0.347(2) 0.082(8) 0.477(2) 1.000 2 a ? d Uiso 0.00000 H(4) H -0.347(2) -0.418(8) 1.523(2) 1.000 2 a ? d Uiso 0.00000 H(4) H 0.347(2) 1.082(8) 0.477(2) 1.000 2 a ? d Uiso 0.00000 H(4) H 0.347(2) -0.918(8) 0.477(2) 1.000 2 a ? d Uiso 0.00000 H(4) H -0.347(2) 1.582(8) 1.523(2) 1.000 2 a ? d Uiso 0.00000 H(4) H -0.334(2) 0.356(8) 1.533(2) 1.000 2 a ? d Uiso 0.00000 H(4) H 0.334(2) -0.144(8) 0.467(2) 1.000 2 a ? d Uiso 0.00000 H(4) H -0.334(2) -0.644(8) 1.533(2) 1.000 2 a ? d Uiso 0.00000 H(4) H 0.334(2) 0.856(8) 0.467(2) 1.000 2 a ? d Uiso 0.00000 H(4) H 0.334(2) -1.144(8) 0.467(2) 1.000 2 a ? d Uiso 0.00000 H(4) H -0.334(2) 1.356(8) 1.533(2) 1.000 2 a ? d Uiso 0.00000 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(1) 0.05990 0.06760 0.05450 -0.00010 0.02510 0.00170 Hg(1) 0.05990 0.06760 0.05450 0.00010 0.02510 -0.00170 Hg(1) 0.05990 0.06760 0.05450 0.00010 0.02510 -0.00170 Hg(1) 0.05990 0.06760 0.05450 -0.00010 0.02510 0.00170 Hg(1) 0.05990 0.06760 0.05450 -0.00010 0.02510 0.00170 Hg(1) 0.05990 0.06760 0.05450 0.00010 0.02510 -0.00170 Hg(1) 0.05990 0.06760 0.05450 -0.00010 0.02510 0.00170 Hg(1) 0.05990 0.06760 0.05450 0.00010 0.02510 -0.00170 O(0) 0.04900 0.09900 0.05800 -0.00400 0.02000 0.02700 Oa(0) 0.04900 0.09900 0.05800 0.00400 0.02000 -0.02700 Ob(0) 0.04900 0.09900 0.05800 -0.00400 0.02000 0.02700 Oc(0) 0.04900 0.09900 0.05800 0.00400 0.02000 -0.02700 Od(0) 0.04900 0.09900 0.05800 0.00400 0.02000 -0.02700 Oe(0) 0.04900 0.09900 0.05800 -0.00400 0.02000 0.02700 S(1) 0.04800 0.10700 0.05220 -0.00200 0.01850 -0.00600 S(1) 0.04800 0.10700 0.05220 0.00200 0.01850 0.00600 S(1) 0.04800 0.10700 0.05220 -0.00200 0.01850 -0.00600 S(1) 0.04800 0.10700 0.05220 0.00200 0.01850 0.00600 S(1) 0.04800 0.10700 0.05220 0.00200 0.01850 0.00600 S(1) 0.04800 0.10700 0.05220 -0.00200 0.01850 -0.00600 S(1) 0.04800 0.10700 0.05220 -0.00200 0.01850 -0.00600 S(1) 0.04800 0.10700 0.05220 0.00200 0.01850 0.00600 S(2) 0.06310 0.10000 0.05480 0.01000 0.00690 0.00900 S(2) 0.06310 0.10000 0.05480 -0.01000 0.00690 -0.00900 S(2) 0.06310 0.10000 0.05480 0.01000 0.00690 0.00900 S(2) 0.06310 0.10000 0.05480 -0.01000 0.00690 -0.00900 S(2) 0.06310 0.10000 0.05480 -0.01000 0.00690 -0.00900 S(2) 0.06310 0.10000 0.05480 0.01000 0.00690 0.00900 C(1) 0.07100 0.07800 0.06400 -0.00600 0.02200 0.00200 C(1) 0.07100 0.07800 0.06400 0.00600 0.02200 -0.00200 C(1) 0.07100 0.07800 0.06400 -0.00600 0.02200 0.00200 C(1) 0.07100 0.07800 0.06400 0.00600 0.02200 -0.00200 C(1) 0.07100 0.07800 0.06400 0.00600 0.02200 -0.00200 C(1) 0.07100 0.07800 0.06400 -0.00600 0.02200 0.00200 C(2) 0.05100 0.04000 0.05700 -0.01100 0.01800 -0.00500 C(2) 0.05100 0.04000 0.05700 0.01100 0.01800 0.00500 C(2) 0.05100 0.04000 0.05700 -0.01100 0.01800 -0.00500 C(2) 0.05100 0.04000 0.05700 0.01100 0.01800 0.00500 C(2) 0.05100 0.04000 0.05700 0.01100 0.01800 0.00500 C(2) 0.05100 0.04000 0.05700 -0.01100 0.01800 -0.00500 C(3) 0.03800 0.06400 0.11100 -0.00400 -0.00600 0.01700 C(3) 0.03800 0.06400 0.11100 0.00400 -0.00600 -0.01700 C(3) 0.03800 0.06400 0.11100 -0.00400 -0.00600 0.01700 C(3) 0.03800 0.06400 0.11100 0.00400 -0.00600 -0.01700 C(3) 0.03800 0.06400 0.11100 0.00400 -0.00600 -0.01700 C(3) 0.03800 0.06400 0.11100 -0.00400 -0.00600 0.01700 C(4) 0.09000 0.14100 0.09700 -0.05000 0.04800 -0.00800 C(4) 0.09000 0.14100 0.09700 0.05000 0.04800 0.00800 C(4) 0.09000 0.14100 0.09700 -0.05000 0.04800 -0.00800 C(4) 0.09000 0.14100 0.09700 0.05000 0.04800 0.00800 C(4) 0.09000 0.14100 0.09700 0.05000 0.04800 0.00800 C(4) 0.09000 0.14100 0.09700 -0.05000 0.04800 -0.00800 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(1) Hg(1) S(2) Hg(1) Hg(1) Hg(1) S(1) S(2) Hg(1) S(2) Hg(1) S(2) Hg(1) Hg(1) S(1) Hg(1) S(1) Hg(1) S(1) Hg(1) S(1) Hg(1) S(1) S(2) Hg(1) S(2) Hg(1) S(2) Hg(1) loop_ _geom_bond_atom_site_symbol_1 _geom_bond_atom_site_symbol_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S(1) Hg(1) S(1) Hg(1) Hg(1) S(1) Hg(1) S(2) S(2) Hg(1) Hg(1) S(2) S(2) Hg(1) Hg(1) S(1) S(1) Hg(1)