# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Scott Oliver' _publ_contact_author_address ; ; _publ_contact_author_email soliver@chemistry.ucsc.edu loop_ _publ_author_name Y.Abdollahian D.Rogow C.Swanson X.Fan H.Fei M.Bresler ; A.Oliver ; 'Scott Oliver' data_xsc07052 _database_code_depnum_ccdc_archive 'CCDC 772004' #TrackingRef '- SLUG-13,14.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C2 H4 Ba2 F2 O6 S2' _chemical_formula_weight 500.85 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c 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' _cell_length_a 10.814(3) _cell_length_b 6.6286(17) _cell_length_c 6.7946(17) _cell_angle_alpha 90.00 _cell_angle_beta 106.293(2) _cell_angle_gamma 90.00 _cell_volume 467.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2928 _cell_measurement_theta_min 3.93 _cell_measurement_theta_max 28.58 _exptl_crystal_description Plate _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.558 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 452 _exptl_absorpt_coefficient_mu 8.851 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.7422 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method \w/2\q-scans _diffrn_detector_area_resol_mean 83.33 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 4022 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0321 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.65 _diffrn_reflns_theta_max 28.48 _reflns_number_total 1152 _reflns_number_gt 1090 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX-II v2.1-4' _computing_cell_refinement 'Bruker SAINT v7.34' _computing_data_reduction 'Bruker SAINT v7.34' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXS-97 (Sheldrick, 2008)' _computing_publication_material 'SHELXS-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1152 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0233 _refine_ls_R_factor_gt 0.0218 _refine_ls_wR_factor_ref 0.0714 _refine_ls_wR_factor_gt 0.0704 _refine_ls_goodness_of_fit_ref 1.211 _refine_ls_restrained_S_all 1.211 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.88295(2) 0.02677(4) 0.21300(3) 0.00617(12) Uani 1 1 d . . . S1 S 0.70282(11) -0.02425(14) 0.65922(16) 0.0065(2) Uani 1 1 d . . . F1 F 1.0156(2) 0.2289(3) 0.0036(3) 0.0087(5) Uani 1 1 d . . . O1 O 0.8108(3) 0.0420(4) 0.5814(5) 0.0108(6) Uani 1 1 d . . . O2 O 0.7010(3) -0.2403(4) 0.6920(4) 0.0113(6) Uani 1 1 d . . . O3 O 0.7002(3) 0.0941(5) 0.8393(4) 0.0153(6) Uani 1 1 d . . . C1 C 0.5576(4) 0.0329(5) 0.4675(6) 0.0083(8) Uani 1 1 d . . . H1A H 0.5529 0.1770 0.4420 0.010 Uiso 1 1 calc R . . H1B H 0.5575 -0.0348 0.3409 0.010 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.00763(17) 0.00699(18) 0.00409(17) 0.00015(7) 0.00198(11) -0.00082(7) S1 0.0062(5) 0.0075(5) 0.0057(5) -0.0003(3) 0.0014(4) 0.0009(3) F1 0.0106(11) 0.0090(10) 0.0062(11) 0.0001(8) 0.0016(9) -0.0010(9) O1 0.0075(15) 0.0154(15) 0.0113(14) 0.0024(11) 0.0056(12) -0.0028(11) O2 0.0124(14) 0.0085(13) 0.0139(13) 0.0031(11) 0.0050(11) 0.0003(12) O3 0.0140(15) 0.0212(16) 0.0089(13) -0.0083(12) 0.0003(11) 0.0027(13) C1 0.008(2) 0.0111(19) 0.0055(18) 0.0029(13) 0.0011(16) 0.0000(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 F1 2.644(2) 4_566 ? Ba1 F1 2.650(2) . ? Ba1 F1 2.673(2) 3_755 ? Ba1 O2 2.709(3) 4 ? Ba1 F1 2.761(2) 2_745 ? Ba1 O3 2.781(3) 1_554 ? Ba1 O1 2.825(3) . ? Ba1 O1 3.031(3) 4_565 ? Ba1 O1 3.245(3) 3_756 ? Ba1 Ba1 4.0256(9) 3_756 ? Ba1 Ba1 4.1149(8) 2_755 ? Ba1 Ba1 4.1149(8) 2_745 ? S1 O2 1.450(3) . ? S1 O3 1.460(3) . ? S1 O1 1.477(3) . ? S1 C1 1.777(4) . ? F1 Ba1 2.644(2) 4_565 ? F1 Ba1 2.673(2) 3_755 ? F1 Ba1 2.761(2) 2_755 ? O1 Ba1 3.031(3) 4_566 ? O1 Ba1 3.245(3) 3_756 ? O2 Ba1 2.709(3) 4_556 ? O3 Ba1 2.781(3) 1_556 ? C1 C1 1.499(8) 3_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 Ba1 F1 80.16(5) 4_566 . ? F1 Ba1 F1 125.38(3) 4_566 3_755 ? F1 Ba1 F1 69.96(8) . 3_755 ? F1 Ba1 O2 134.64(7) 4_566 4 ? F1 Ba1 O2 145.14(7) . 4 ? F1 Ba1 O2 86.03(8) 3_755 4 ? F1 Ba1 F1 83.75(7) 4_566 2_745 ? F1 Ba1 F1 124.54(4) . 2_745 ? F1 Ba1 F1 77.68(3) 3_755 2_745 ? O2 Ba1 F1 71.10(8) 4 2_745 ? F1 Ba1 O3 132.94(8) 4_566 1_554 ? F1 Ba1 O3 77.40(8) . 1_554 ? F1 Ba1 O3 83.98(7) 3_755 1_554 ? O2 Ba1 O3 75.22(9) 4 1_554 ? F1 Ba1 O3 142.44(8) 2_745 1_554 ? F1 Ba1 O1 62.82(8) 4_566 . ? F1 Ba1 O1 141.56(7) . . ? F1 Ba1 O1 140.22(7) 3_755 . ? O2 Ba1 O1 72.24(8) 4 . ? F1 Ba1 O1 64.03(7) 2_745 . ? O3 Ba1 O1 120.08(9) 1_554 . ? F1 Ba1 O1 71.54(8) 4_566 4_565 ? F1 Ba1 O1 59.88(8) . 4_565 ? F1 Ba1 O1 123.15(7) 3_755 4_565 ? O2 Ba1 O1 121.50(9) 4 4_565 ? F1 Ba1 O1 154.04(7) 2_745 4_565 ? O3 Ba1 O1 61.40(9) 1_554 4_565 ? O1 Ba1 O1 96.63(8) . 4_565 ? F1 Ba1 O1 59.35(7) 4_566 3_756 ? F1 Ba1 O1 70.20(7) . 3_756 ? F1 Ba1 O1 67.74(7) 3_755 3_756 ? O2 Ba1 O1 124.23(8) 4 3_756 ? F1 Ba1 O1 56.06(7) 2_745 3_756 ? O3 Ba1 O1 142.50(8) 1_554 3_756 ? O1 Ba1 O1 97.22(8) . 3_756 ? O1 Ba1 O1 113.99(8) 4_565 3_756 ? F1 Ba1 Ba1 42.99(5) 4_566 3_756 ? F1 Ba1 Ba1 106.06(5) . 3_756 ? F1 Ba1 Ba1 103.53(5) 3_755 3_756 ? O2 Ba1 Ba1 103.85(6) 4 3_756 ? F1 Ba1 Ba1 40.76(4) 2_745 3_756 ? O3 Ba1 Ba1 172.40(6) 1_554 3_756 ? O1 Ba1 Ba1 53.10(7) . 3_756 ? O1 Ba1 Ba1 114.12(6) 4_565 3_756 ? O1 Ba1 Ba1 44.12(5) 3_756 3_756 ? F1 Ba1 Ba1 39.55(4) 4_566 2_755 ? F1 Ba1 Ba1 41.52(4) . 2_755 ? F1 Ba1 Ba1 104.15(5) 3_755 2_755 ? O2 Ba1 Ba1 169.67(6) 4 2_755 ? F1 Ba1 Ba1 112.36(5) 2_745 2_755 ? O3 Ba1 Ba1 103.74(7) 1_554 2_755 ? O1 Ba1 Ba1 100.15(6) . 2_755 ? O1 Ba1 Ba1 51.32(6) 4_565 2_755 ? O1 Ba1 Ba1 62.74(5) 3_756 2_755 ? Ba1 Ba1 Ba1 75.788(12) 3_756 2_755 ? F1 Ba1 Ba1 102.46(5) 4_566 2_745 ? F1 Ba1 Ba1 93.76(5) . 2_745 ? F1 Ba1 Ba1 39.04(4) 3_755 2_745 ? O2 Ba1 Ba1 81.65(6) 4 2_745 ? F1 Ba1 Ba1 39.51(4) 2_745 2_745 ? O3 Ba1 Ba1 119.73(6) 1_554 2_745 ? O1 Ba1 Ba1 103.53(6) . 2_745 ? O1 Ba1 Ba1 153.41(6) 4_565 2_745 ? O1 Ba1 Ba1 46.81(5) 3_756 2_745 ? Ba1 Ba1 Ba1 67.201(11) 3_756 2_745 ? Ba1 Ba1 Ba1 107.31(2) 2_755 2_745 ? O2 S1 O3 113.42(18) . . ? O2 S1 O1 113.24(17) . . ? O3 S1 O1 110.06(19) . . ? O2 S1 C1 106.00(17) . . ? O3 S1 C1 106.21(19) . . ? O1 S1 C1 107.40(19) . . ? Ba1 F1 Ba1 116.64(8) 4_565 . ? Ba1 F1 Ba1 101.40(6) 4_565 3_755 ? Ba1 F1 Ba1 110.04(8) . 3_755 ? Ba1 F1 Ba1 96.25(7) 4_565 2_755 ? Ba1 F1 Ba1 98.98(6) . 2_755 ? Ba1 F1 Ba1 133.88(9) 3_755 2_755 ? S1 O1 Ba1 138.49(18) . . ? S1 O1 Ba1 109.80(15) . 4_566 ? Ba1 O1 Ba1 100.54(9) . 4_566 ? S1 O1 Ba1 128.17(16) . 3_756 ? Ba1 O1 Ba1 82.78(8) . 3_756 ? Ba1 O1 Ba1 81.87(7) 4_566 3_756 ? S1 O2 Ba1 131.25(16) . 4_556 ? S1 O3 Ba1 120.21(17) . 1_556 ? C1 C1 S1 111.0(4) 3_656 . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 28.48 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 1.269 _refine_diff_density_min -1.456 _refine_diff_density_rms 0.277 #===END data_xsc07053 _database_code_depnum_ccdc_archive 'CCDC 772005' #TrackingRef '- SLUG-13,14.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C2 H4 Ba O6 S2' _chemical_formula_weight 325.51 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pmn2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y, z+1/2' '-x, y, z' _cell_length_a 6.2590(17) _cell_length_b 8.266(2) _cell_length_c 7.411(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 383.42(18) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 3473 _cell_measurement_theta_min 3.44 _cell_measurement_theta_max 28.87 _exptl_crystal_description Plate _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.820 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 304 _exptl_absorpt_coefficient_mu 5.704 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.4816 _exptl_absorpt_correction_T_max 0.7635 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method \w/2\q-scans _diffrn_detector_area_resol_mean 83.33 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 3668 _diffrn_reflns_av_R_equivalents 0.0527 _diffrn_reflns_av_sigmaI/netI 0.0502 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.69 _diffrn_reflns_theta_max 28.83 _reflns_number_total 1042 _reflns_number_gt 1039 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX-II v2.1-4' _computing_cell_refinement 'Bruker SAINT v7.34' _computing_data_reduction 'Bruker SAINT v7.34' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXS-97 (Sheldrick, 2008)' _computing_publication_material 'SHELXS-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.6471P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.06(4) _refine_ls_number_reflns 1042 _refine_ls_number_parameters 33 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0345 _refine_ls_R_factor_gt 0.0335 _refine_ls_wR_factor_ref 0.0838 _refine_ls_wR_factor_gt 0.0837 _refine_ls_goodness_of_fit_ref 1.220 _refine_ls_restrained_S_all 1.219 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.0000 0.94589(4) 0.46292(8) 0.00583(15) Uani 1 2 d S . . S1 S 0.0000 0.8328(2) 0.0126(2) 0.0062(4) Uiso 1 2 d S . . S2 S 0.0000 0.3167(2) 0.1141(3) 0.0072(3) Uiso 1 2 d S . . O1 O 0.1906(6) 0.8696(4) 0.1213(6) 0.0094(7) Uiso 1 1 d . . . O2 O 0.0000 0.9113(8) -0.1629(9) 0.0146(12) Uiso 1 2 d S . . O3 O 0.1943(7) 0.2841(5) 0.0120(6) 0.0153(9) Uiso 1 1 d . . . O4 O 0.0000 0.2432(7) 0.2927(8) 0.0131(12) Uiso 1 2 d S . . C1 C 0.0000 0.6214(8) -0.0266(15) 0.0099(13) Uiso 1 2 d S . . H1A H -0.1280 0.5914 -0.0976 0.012 Uiso 0.50 1 calc PR . . H1B H 0.1280 0.5914 -0.0976 0.012 Uiso 0.50 1 calc PR . . C2 C 0.0000 0.5284(10) 0.1519(12) 0.0088(15) Uiso 1 2 d S . . H2B H -0.1280 0.5586 0.2228 0.011 Uiso 0.50 1 calc PR . . H2C H 0.1280 0.5586 0.2228 0.011 Uiso 0.50 1 calc PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.0072(2) 0.0048(2) 0.0055(2) 0.00038(17) 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 O3 2.721(4) 3_465 ? Ba1 O3 2.721(4) 2_565 ? Ba1 O1 2.730(4) 2_575 ? Ba1 O1 2.730(4) 3_475 ? Ba1 O4 2.762(6) 1_565 ? Ba1 O2 2.788(7) 1_556 ? Ba1 O1 2.869(4) 4 ? Ba1 O1 2.869(4) . ? Ba1 S1 3.465(2) . ? Ba1 S1 3.6435(12) 2_575 ? Ba1 S1 3.6435(12) 2_475 ? S1 O2 1.454(7) . ? S1 O1 1.471(4) . ? S1 O1 1.471(4) 4 ? S1 C1 1.772(7) . ? S1 Ba1 3.6435(12) 2_574 ? S1 Ba1 3.6435(12) 2_474 ? S2 O4 1.457(6) . ? S2 O3 1.457(5) 4 ? S2 O3 1.457(5) . ? S2 C2 1.772(8) . ? O1 Ba1 2.730(4) 2_574 ? O2 Ba1 2.788(7) 1_554 ? O3 Ba1 2.721(4) 2_564 ? O4 Ba1 2.762(6) 1_545 ? C1 C2 1.530(13) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Ba1 O3 89.35(19) 3_465 2_565 ? O3 Ba1 O1 146.25(13) 3_465 2_575 ? O3 Ba1 O1 80.45(13) 2_565 2_575 ? O3 Ba1 O1 80.45(13) 3_465 3_475 ? O3 Ba1 O1 146.25(13) 2_565 3_475 ? O1 Ba1 O1 90.36(16) 2_575 3_475 ? O3 Ba1 O4 133.03(10) 3_465 1_565 ? O3 Ba1 O4 133.03(10) 2_565 1_565 ? O1 Ba1 O4 72.49(12) 2_575 1_565 ? O1 Ba1 O4 72.49(12) 3_475 1_565 ? O3 Ba1 O2 78.20(14) 3_465 1_556 ? O3 Ba1 O2 78.20(14) 2_565 1_556 ? O1 Ba1 O2 68.27(12) 2_575 1_556 ? O1 Ba1 O2 68.27(12) 3_475 1_556 ? O4 Ba1 O2 123.05(19) 1_565 1_556 ? O3 Ba1 O1 70.86(12) 3_465 4 ? O3 Ba1 O1 104.87(12) 2_565 4 ? O1 Ba1 O1 142.85(14) 2_575 4 ? O1 Ba1 O1 101.96(7) 3_475 4 ? O4 Ba1 O1 78.03(14) 1_565 4 ? O2 Ba1 O1 148.80(12) 1_556 4 ? O3 Ba1 O1 104.87(12) 3_465 . ? O3 Ba1 O1 70.86(12) 2_565 . ? O1 Ba1 O1 101.96(7) 2_575 . ? O1 Ba1 O1 142.85(14) 3_475 . ? O4 Ba1 O1 78.03(14) 1_565 . ? O2 Ba1 O1 148.80(12) 1_556 . ? O1 Ba1 O1 49.13(16) 4 . ? O3 Ba1 S1 86.58(10) 3_465 . ? O3 Ba1 S1 86.58(10) 2_565 . ? O1 Ba1 S1 124.37(9) 2_575 . ? O1 Ba1 S1 124.37(9) 3_475 . ? O4 Ba1 S1 78.47(13) 1_565 . ? O2 Ba1 S1 158.48(15) 1_556 . ? O1 Ba1 S1 24.62(8) 4 . ? O1 Ba1 S1 24.62(8) . . ? O3 Ba1 S1 160.22(10) 3_465 2_575 ? O3 Ba1 S1 74.53(10) 2_565 2_575 ? O1 Ba1 S1 21.06(9) 2_575 2_575 ? O1 Ba1 S1 106.58(9) 3_475 2_575 ? O4 Ba1 S1 66.39(5) 1_565 2_575 ? O2 Ba1 S1 87.18(8) 1_556 2_575 ? O1 Ba1 S1 123.83(8) 4 2_575 ? O1 Ba1 S1 80.94(8) . 2_575 ? S1 Ba1 S1 103.46(4) . 2_575 ? O3 Ba1 S1 74.53(10) 3_465 2_475 ? O3 Ba1 S1 160.22(10) 2_565 2_475 ? O1 Ba1 S1 106.58(9) 2_575 2_475 ? O1 Ba1 S1 21.06(9) 3_475 2_475 ? O4 Ba1 S1 66.39(5) 1_565 2_475 ? O2 Ba1 S1 87.18(8) 1_556 2_475 ? O1 Ba1 S1 80.94(8) 4 2_475 ? O1 Ba1 S1 123.83(8) . 2_475 ? S1 Ba1 S1 103.46(4) . 2_475 ? S1 Ba1 S1 118.39(5) 2_575 2_475 ? O2 S1 O1 113.4(2) . . ? O2 S1 O1 113.4(2) . 4 ? O1 S1 O1 108.4(3) . 4 ? O2 S1 C1 107.1(5) . . ? O1 S1 C1 107.1(2) . . ? O1 S1 C1 107.1(2) 4 . ? O2 S1 Ba1 137.8(3) . . ? O1 S1 Ba1 54.36(17) . . ? O1 S1 Ba1 54.36(17) 4 . ? C1 S1 Ba1 115.1(4) . . ? O2 S1 Ba1 71.66(12) . 2_574 ? O1 S1 Ba1 41.85(16) . 2_574 ? O1 S1 Ba1 130.42(17) 4 2_574 ? C1 S1 Ba1 118.59(8) . 2_574 ? Ba1 S1 Ba1 87.82(3) . 2_574 ? O2 S1 Ba1 71.66(12) . 2_474 ? O1 S1 Ba1 130.42(17) . 2_474 ? O1 S1 Ba1 41.85(16) 4 2_474 ? C1 S1 Ba1 118.59(8) . 2_474 ? Ba1 S1 Ba1 87.82(3) . 2_474 ? Ba1 S1 Ba1 118.39(5) 2_574 2_474 ? O4 S2 O3 113.2(2) . 4 ? O4 S2 O3 113.2(2) . . ? O3 S2 O3 113.1(4) 4 . ? O4 S2 C2 105.6(4) . . ? O3 S2 C2 105.4(2) 4 . ? O3 S2 C2 105.4(2) . . ? S1 O1 Ba1 117.1(2) . 2_574 ? S1 O1 Ba1 101.0(2) . . ? Ba1 O1 Ba1 123.46(14) 2_574 . ? S1 O2 Ba1 159.4(4) . 1_554 ? S2 O3 Ba1 141.7(3) . 2_564 ? S2 O4 Ba1 141.8(3) . 1_545 ? C2 C1 S1 110.7(7) . . ? C1 C2 S2 111.1(6) . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 28.83 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 1.027 _refine_diff_density_min -2.029 _refine_diff_density_rms 0.341 #===END