# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 loop_ _publ_author_footnote _publ_author_address . ; Department of Chemistry Chung-Yuan Christian University Chung-Li 320 Taiwan ; _publ_contact_author_address ; Department of Chemistry Chung-Yuan Christian University Chung-Li 320 Taiwan R.O.C. ; _publ_contact_author_email chiaher@cycu.edu.tw _publ_contact_author_fax '886 3 265 3399' _publ_contact_author_phone '886 3 265 3315' #TrackingRef 'CYCU2.cif' _publ_contact_author_name 'Chia-Her Lin' _publ_author_name 'Chia-Her Lin' data_CYCU2 _database_code_depnum_ccdc_archive 'CCDC 805996' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H8.90 Ca O6.45 S' _chemical_formula_weight 352.45 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' Ca Ca 0.2262 0.3064 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.8301(5) _cell_length_b 5.5761(2) _cell_length_c 22.7922(9) _cell_angle_alpha 90.00 _cell_angle_beta 100.493(2) _cell_angle_gamma 90.00 _cell_volume 1478.36(10) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 9987 _cell_measurement_theta_min 2.9602 _cell_measurement_theta_max 28.2556 _exptl_crystal_description lamellar _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.584 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 722 _exptl_absorpt_coefficient_mu 0.595 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7757 _exptl_absorpt_correction_T_max 0.9429 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 30296 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0220 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 28.33 _reflns_number_total 3660 _reflns_number_gt 3104 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2009)' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material SHELXTL _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^)+(0.0685P)^2^+1.3023P] 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 3660 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0488 _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.1342 _refine_ls_wR_factor_gt 0.1261 _refine_ls_goodness_of_fit_ref 1.180 _refine_ls_restrained_S_all 1.180 _refine_ls_shift/su_max 0.002 _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 Ca1 Ca 0.13659(4) 0.74362(7) 0.222844(19) 0.01771(14) Uani 1 1 d . . . S1 S -0.10211(5) 0.53618(10) 0.10771(2) 0.01904(15) Uani 1 1 d . . . O1 O -0.23728(14) 0.5856(3) -0.19073(7) 0.0241(4) Uani 1 1 d . . . O2 O -0.23181(15) 0.9751(3) -0.17169(8) 0.0265(4) Uani 1 1 d . . . O3 O -0.51599(15) 0.9745(3) 0.24332(9) 0.0305(4) Uani 1 1 d . . . O4 O -0.54325(16) 0.5808(3) 0.25265(9) 0.0340(4) Uani 1 1 d . . . O5 O -0.00697(14) 0.6945(3) 0.13123(7) 0.0257(4) Uani 1 1 d . . . O6 O -0.08508(16) 0.2811(3) 0.11179(8) 0.0284(4) Uani 1 1 d . . . C1 C -0.22297(19) 0.7612(4) -0.15511(10) 0.0191(4) Uani 1 1 d . . . C2 C -0.19845(19) 0.7074(4) -0.08926(10) 0.0194(4) Uani 1 1 d . . . C3 C -0.2294(2) 0.4888(5) -0.06784(11) 0.0282(5) Uani 1 1 d . . . H3A H -0.2676 0.3753 -0.0941 0.034 Uiso 1 1 calc R . . C4 C -0.2035(2) 0.4391(4) -0.00712(11) 0.0287(5) Uani 1 1 d . . . H4A H -0.2250 0.2937 0.0075 0.034 Uiso 1 1 calc R . . C5 C -0.14520(19) 0.6092(4) 0.03134(9) 0.0192(4) Uani 1 1 d . . . C6 C -0.1165(2) 0.8307(5) 0.01087(10) 0.0265(5) Uani 1 1 d . . . H6A H -0.0791 0.9447 0.0373 0.032 Uiso 1 1 calc R . . C7 C -0.1444(2) 0.8795(4) -0.04971(10) 0.0265(5) Uani 1 1 d . . . H7A H -0.1268 1.0286 -0.0640 0.032 Uiso 1 1 calc R . . C9 C -0.4956(2) 0.7587(4) 0.23458(11) 0.0219(5) Uani 1 1 d . . . C10 C -0.40045(19) 0.7076(4) 0.19963(10) 0.0207(4) Uani 1 1 d . . . C11 C -0.3128(2) 0.8758(4) 0.20008(11) 0.0234(5) Uani 1 1 d . . . H11A H -0.3161 1.0219 0.2194 0.028 Uiso 1 1 calc R . . C12 C -0.2209(2) 0.8264(4) 0.17183(11) 0.0240(5) Uani 1 1 d . . . H12A H -0.1615 0.9363 0.1729 0.029 Uiso 1 1 calc R . . C13 C -0.21937(19) 0.6104(4) 0.14203(9) 0.0197(4) Uani 1 1 d . . . C14 C -0.3077(2) 0.4434(4) 0.13956(12) 0.0276(5) Uani 1 1 d . . . H14A H -0.3065 0.3013 0.1183 0.033 Uiso 1 1 calc R . . C15 C -0.3978(2) 0.4928(5) 0.16938(12) 0.0277(5) Uani 1 1 d . . . H15A H -0.4564 0.3813 0.1690 0.033 Uiso 1 1 calc R . . O1W O -0.4798(14) -0.100(3) 0.0146(9) 0.219(8) Uani 0.45 1 d P . . H1WA H -0.4642 -0.0792 -0.0198 0.328 Uiso 0.45 1 d P . . H1WB H -0.5286 0.0010 0.0407 0.328 Uiso 0.45 1 d P . . 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 Ca1 0.0206(2) 0.0171(2) 0.0157(2) -0.00056(15) 0.00395(17) -0.00257(15) S1 0.0221(3) 0.0220(3) 0.0134(3) 0.00084(19) 0.0041(2) 0.0019(2) O1 0.0285(9) 0.0280(9) 0.0149(7) -0.0030(6) 0.0017(6) 0.0005(7) O2 0.0331(9) 0.0237(9) 0.0245(9) 0.0082(7) 0.0100(7) 0.0040(7) O3 0.0293(9) 0.0246(9) 0.0406(11) -0.0055(8) 0.0143(8) 0.0041(7) O4 0.0350(10) 0.0292(10) 0.0424(11) -0.0025(8) 0.0194(8) -0.0089(8) O5 0.0225(8) 0.0354(10) 0.0181(8) 0.0001(7) 0.0009(6) -0.0024(7) O6 0.0380(10) 0.0237(9) 0.0246(9) 0.0031(7) 0.0084(7) 0.0076(7) C1 0.0179(10) 0.0258(11) 0.0140(10) 0.0021(8) 0.0042(8) 0.0014(8) C2 0.0235(11) 0.0211(11) 0.0142(10) -0.0002(8) 0.0043(8) 0.0004(8) C3 0.0432(15) 0.0227(12) 0.0168(11) -0.0018(9) 0.0005(10) -0.0081(10) C4 0.0450(15) 0.0214(12) 0.0190(11) 0.0025(9) 0.0043(10) -0.0089(10) C5 0.0230(10) 0.0224(11) 0.0126(9) 0.0009(8) 0.0045(8) 0.0017(8) C6 0.0375(13) 0.0233(12) 0.0177(11) -0.0030(9) 0.0023(9) -0.0067(10) C7 0.0388(13) 0.0197(11) 0.0206(11) 0.0030(9) 0.0045(10) -0.0066(10) C9 0.0196(11) 0.0240(12) 0.0221(11) -0.0022(8) 0.0040(9) -0.0009(8) C10 0.0218(11) 0.0202(11) 0.0214(11) 0.0007(8) 0.0070(9) 0.0010(8) C11 0.0275(12) 0.0176(11) 0.0265(12) -0.0033(9) 0.0081(9) -0.0001(9) C12 0.0250(11) 0.0219(11) 0.0259(12) -0.0021(9) 0.0072(9) -0.0039(9) C13 0.0223(10) 0.0216(11) 0.0161(10) 0.0009(8) 0.0059(8) 0.0026(8) C14 0.0324(13) 0.0224(12) 0.0306(13) -0.0075(9) 0.0121(10) -0.0029(9) C15 0.0272(12) 0.0237(12) 0.0347(14) -0.0065(10) 0.0124(10) -0.0062(9) O1W 0.159(13) 0.21(2) 0.26(2) 0.084(15) -0.036(13) 0.007(13) _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 Ca1 O3 2.2984(17) 2_445 ? Ca1 O4 2.3003(18) 2_455 ? Ca1 O2 2.3592(17) 3_575 ? Ca1 O1 2.3754(17) 3_565 ? Ca1 O1 2.4378(17) 4_676 ? Ca1 O5 2.4551(16) . ? Ca1 O2 2.8856(19) 4_676 ? Ca1 C1 2.969(2) 4_676 ? Ca1 Ca1 3.9109(6) 2_545 ? Ca1 Ca1 3.9110(6) 2 ? S1 O6 1.4374(18) . ? S1 O5 1.4540(18) . ? S1 C13 1.761(2) . ? S1 C5 1.770(2) . ? O1 C1 1.263(3) . ? O1 Ca1 2.3755(17) 3_565 ? O1 Ca1 2.4378(17) 4_575 ? O2 C1 1.250(3) . ? O2 Ca1 2.3592(17) 3_575 ? O2 Ca1 2.8855(19) 4_575 ? O3 C9 1.251(3) . ? O3 Ca1 2.2984(17) 2_455 ? O4 C9 1.248(3) . ? O4 Ca1 2.3003(18) 2_445 ? C1 C2 1.506(3) . ? C1 Ca1 2.969(2) 4_575 ? C2 C3 1.387(3) . ? C2 C7 1.391(3) . ? C3 C4 1.390(3) . ? C3 H3A 0.9300 . ? C4 C5 1.387(3) . ? C4 H4A 0.9300 . ? C5 C6 1.384(3) . ? C6 C7 1.387(3) . ? C6 H6A 0.9300 . ? C7 H7A 0.9300 . ? C9 C10 1.519(3) . ? C10 C15 1.385(3) . ? C10 C11 1.396(3) . ? C11 C12 1.388(3) . ? C11 H11A 0.9300 . ? C12 C13 1.384(3) . ? C12 H12A 0.9300 . ? C13 C14 1.394(3) . ? C14 C15 1.392(3) . ? C14 H14A 0.9300 . ? C15 H15A 0.9300 . ? O1W O1W 1.34(3) 3_455 ? O1W H1WA 0.8461 . ? O1W H1WB 1.0614 . ? 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 Ca1 O4 95.59(7) 2_445 2_455 ? O3 Ca1 O2 168.87(7) 2_445 3_575 ? O4 Ca1 O2 82.54(6) 2_455 3_575 ? O3 Ca1 O1 88.60(6) 2_445 3_565 ? O4 Ca1 O1 175.13(6) 2_455 3_565 ? O2 Ca1 O1 92.87(6) 3_575 3_565 ? O3 Ca1 O1 108.05(7) 2_445 4_676 ? O4 Ca1 O1 74.62(7) 2_455 4_676 ? O2 Ca1 O1 82.10(6) 3_575 4_676 ? O1 Ca1 O1 106.46(4) 3_565 4_676 ? O3 Ca1 O5 80.62(7) 2_445 . ? O4 Ca1 O5 90.53(7) 2_455 . ? O2 Ca1 O5 88.42(6) 3_575 . ? O1 Ca1 O5 87.70(6) 3_565 . ? O1 Ca1 O5 163.25(6) 4_676 . ? O3 Ca1 O2 73.64(6) 2_445 4_676 ? O4 Ca1 O2 110.69(6) 2_455 4_676 ? O2 Ca1 O2 117.32(4) 3_575 4_676 ? O1 Ca1 O2 72.86(5) 3_565 4_676 ? O1 Ca1 O2 48.24(5) 4_676 4_676 ? O5 Ca1 O2 147.78(6) . 4_676 ? O3 Ca1 C1 87.45(7) 2_445 4_676 ? O4 Ca1 C1 89.50(7) 2_455 4_676 ? O2 Ca1 C1 103.47(6) 3_575 4_676 ? O1 Ca1 C1 93.17(6) 3_565 4_676 ? O1 Ca1 C1 24.60(6) 4_676 4_676 ? O5 Ca1 C1 168.01(6) . 4_676 ? O2 Ca1 C1 24.61(5) 4_676 4_676 ? O3 Ca1 Ca1 81.98(5) 2_445 2_545 ? O4 Ca1 Ca1 146.92(6) 2_455 2_545 ? O2 Ca1 Ca1 105.58(5) 3_575 2_545 ? O1 Ca1 Ca1 36.19(4) 3_565 2_545 ? O1 Ca1 Ca1 74.87(4) 4_676 2_545 ? O5 Ca1 Ca1 121.21(5) . 2_545 ? O2 Ca1 Ca1 36.87(3) 4_676 2_545 ? C1 Ca1 Ca1 57.48(4) 4_676 2_545 ? O3 Ca1 Ca1 142.30(5) 2_445 2 ? O4 Ca1 Ca1 70.88(5) 2_455 2 ? O2 Ca1 Ca1 47.21(4) 3_575 2 ? O1 Ca1 Ca1 107.15(5) 3_565 2 ? O1 Ca1 Ca1 35.13(4) 4_676 2 ? O5 Ca1 Ca1 132.62(5) . 2 ? O2 Ca1 Ca1 78.62(4) 4_676 2 ? C1 Ca1 Ca1 58.35(4) 4_676 2 ? Ca1 Ca1 Ca1 90.940(18) 2_545 2 ? O6 S1 O5 119.15(11) . . ? O6 S1 C13 108.44(11) . . ? O5 S1 C13 108.23(11) . . ? O6 S1 C5 107.65(11) . . ? O5 S1 C5 106.73(10) . . ? C13 S1 C5 105.88(10) . . ? C1 O1 Ca1 141.34(15) . 3_565 ? C1 O1 Ca1 101.97(14) . 4_575 ? Ca1 O1 Ca1 108.68(6) 3_565 4_575 ? C1 O2 Ca1 139.70(15) . 3_575 ? C1 O2 Ca1 81.44(13) . 4_575 ? Ca1 O2 Ca1 95.92(6) 3_575 4_575 ? C9 O3 Ca1 146.25(17) . 2_455 ? C9 O4 Ca1 174.86(18) . 2_445 ? S1 O5 Ca1 138.63(11) . . ? O2 C1 O1 123.4(2) . . ? O2 C1 C2 118.8(2) . . ? O1 C1 C2 117.71(19) . . ? O2 C1 Ca1 73.95(13) . 4_575 ? O1 C1 Ca1 53.44(11) . 4_575 ? C2 C1 Ca1 154.86(15) . 4_575 ? C3 C2 C7 119.9(2) . . ? C3 C2 C1 120.7(2) . . ? C7 C2 C1 119.4(2) . . ? C2 C3 C4 120.1(2) . . ? C2 C3 H3A 120.0 . . ? C4 C3 H3A 120.0 . . ? C5 C4 C3 119.1(2) . . ? C5 C4 H4A 120.4 . . ? C3 C4 H4A 120.4 . . ? C6 C5 C4 121.4(2) . . ? C6 C5 S1 119.49(17) . . ? C4 C5 S1 119.03(18) . . ? C5 C6 C7 118.8(2) . . ? C5 C6 H6A 120.6 . . ? C7 C6 H6A 120.6 . . ? C6 C7 C2 120.5(2) . . ? C6 C7 H7A 119.7 . . ? C2 C7 H7A 119.7 . . ? O4 C9 O3 126.9(2) . . ? O4 C9 C10 116.5(2) . . ? O3 C9 C10 116.6(2) . . ? C15 C10 C11 120.0(2) . . ? C15 C10 C9 120.6(2) . . ? C11 C10 C9 119.3(2) . . ? C12 C11 C10 120.4(2) . . ? C12 C11 H11A 119.8 . . ? C10 C11 H11A 119.8 . . ? C13 C12 C11 118.8(2) . . ? C13 C12 H12A 120.6 . . ? C11 C12 H12A 120.6 . . ? C12 C13 C14 121.6(2) . . ? C12 C13 S1 120.29(18) . . ? C14 C13 S1 118.07(18) . . ? C15 C14 C13 118.9(2) . . ? C15 C14 H14A 120.5 . . ? C13 C14 H14A 120.5 . . ? C10 C15 C14 120.2(2) . . ? C10 C15 H15A 119.9 . . ? C14 C15 H15A 119.9 . . ? O1W O1W H1WA 62.9 3_455 . ? O1W O1W H1WB 70.0 3_455 . ? H1WA O1W H1WB 132.9 . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 28.33 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.820 _refine_diff_density_min -0.344 _refine_diff_density_rms 0.113 # Attachment 'CYCU2as.cif' data_CYCU2as _database_code_depnum_ccdc_archive 'CCDC 805998' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H8.40 O6.20 S Sr' _chemical_formula_weight 395.49 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' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.1722(5) _cell_length_b 5.7277(2) _cell_length_c 22.9034(9) _cell_angle_alpha 90.00 _cell_angle_beta 98.857(2) _cell_angle_gamma 90.00 _cell_volume 1577.75(11) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 7129 _cell_measurement_theta_min 2.9584 _cell_measurement_theta_max 28.2976 _exptl_crystal_description columnar _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.665 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 784 _exptl_absorpt_coefficient_mu 3.575 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.467 _exptl_absorpt_correction_T_max 0.585 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 14143 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_sigmaI/netI 0.0312 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 28.31 _reflns_number_total 3883 _reflns_number_gt 3111 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material SHELXTL _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^)+(0.0584P)^2^+0.1419P] 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 3883 _refine_ls_number_parameters 209 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0445 _refine_ls_R_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.0976 _refine_ls_wR_factor_gt 0.0917 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.075 _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 Sr1 Sr 0.366523(19) 0.74465(4) 0.775669(10) 0.01889(9) Uani 1 1 d . . . S1 S 0.59866(5) 0.96171(11) 0.89285(3) 0.02101(15) Uani 1 1 d . . . O1 O 0.49559(17) 1.0179(3) 0.74078(10) 0.0365(5) Uani 1 1 d . . . O2 O 0.46072(18) 0.3953(4) 0.74883(10) 0.0402(5) Uani 1 1 d . . . O3 O 0.26519(16) 0.4518(3) 0.82963(8) 0.0281(4) Uani 1 1 d . . . O4 O 0.26170(16) 1.0711(3) 0.81349(8) 0.0272(4) Uani 1 1 d . . . O5 O 0.50781(16) 0.8057(3) 0.87108(8) 0.0281(4) Uani 1 1 d . . . O6 O 0.58171(18) 1.2092(3) 0.88830(9) 0.0302(5) Uani 1 1 d . . . C1 C 0.7239(2) 0.7538(4) 1.15248(12) 0.0210(5) Uani 1 1 d . . . C2 C 0.6973(2) 0.8010(4) 1.08729(11) 0.0200(5) Uani 1 1 d . . . C3 C 0.6448(2) 0.6325(5) 1.04927(12) 0.0271(6) Uani 1 1 d . . . H3A H 0.6289 0.4873 1.0641 0.032 Uiso 1 1 calc R . . C4 C 0.6160(2) 0.6773(5) 0.98997(12) 0.0274(6) Uani 1 1 d . . . H4A H 0.5807 0.5638 0.9647 0.033 Uiso 1 1 calc R . . C5 C 0.6401(2) 0.8929(4) 0.96843(11) 0.0207(5) Uani 1 1 d . . . C6 C 0.6953(3) 1.0619(5) 1.00510(12) 0.0298(6) Uani 1 1 d . . . H6A H 0.7132 1.2050 0.9898 0.036 Uiso 1 1 calc R . . C7 C 0.7235(3) 1.0149(5) 1.06480(12) 0.0300(6) Uani 1 1 d . . . H7A H 0.7602 1.1273 1.0899 0.036 Uiso 1 1 calc R . . C8 C 0.7129(2) 0.8878(4) 0.85750(11) 0.0209(5) Uani 1 1 d . . . C9 C 0.7162(2) 0.6737(5) 0.82983(12) 0.0257(6) Uani 1 1 d . . . H9A H 0.6592 0.5659 0.8300 0.031 Uiso 1 1 calc R . . C10 C 0.8062(2) 0.6240(4) 0.80193(12) 0.0254(6) Uani 1 1 d . . . H10A H 0.8097 0.4806 0.7833 0.030 Uiso 1 1 calc R . . C11 C 0.8916(2) 0.7845(4) 0.80118(13) 0.0225(6) Uani 1 1 d . . . C12 C 0.8868(2) 0.9983(5) 0.82919(13) 0.0295(6) Uani 1 1 d . . . H12A H 0.9432 1.1073 0.8284 0.035 Uiso 1 1 calc R . . C13 C 0.7979(2) 1.0498(4) 0.85834(12) 0.0283(6) Uani 1 1 d . . . H13A H 0.7953 1.1910 0.8782 0.034 Uiso 1 1 calc R . . C14 C 0.9871(2) 0.7280(4) 0.76794(13) 0.0247(6) Uani 1 1 d . . . O1W O 0.975(3) 0.578(5) 0.9825(13) 0.190(13) Uani 0.20 1 d P . . H1WA H 1.0321 0.6640 0.9895 0.228 Uiso 0.20 1 d PR . . H1WB H 0.9380 0.6138 1.0099 0.228 Uiso 0.20 1 d 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 Sr1 0.02228(15) 0.01675(13) 0.01743(14) -0.00008(9) 0.00234(9) -0.00210(9) S1 0.0238(3) 0.0242(3) 0.0151(3) 0.0010(2) 0.0033(2) 0.0025(2) O1 0.0351(12) 0.0253(10) 0.0532(14) 0.0054(10) 0.0195(10) -0.0038(9) O2 0.0414(13) 0.0323(11) 0.0523(14) 0.0043(10) 0.0248(11) 0.0093(10) O3 0.0359(11) 0.0256(10) 0.0234(10) 0.0079(8) 0.0059(8) 0.0015(8) O4 0.0343(11) 0.0290(10) 0.0173(9) -0.0043(8) 0.0007(8) 0.0027(8) O5 0.0238(11) 0.0394(10) 0.0203(10) -0.0019(8) 0.0003(8) -0.0031(8) O6 0.0393(12) 0.0264(10) 0.0259(11) 0.0042(8) 0.0082(9) 0.0104(8) C1 0.0207(13) 0.0256(13) 0.0168(12) 0.0008(10) 0.0034(10) 0.0012(10) C2 0.0225(13) 0.0204(12) 0.0165(12) 0.0012(10) 0.0014(10) 0.0007(10) C3 0.0361(16) 0.0206(13) 0.0240(14) 0.0019(11) 0.0031(12) -0.0052(11) C4 0.0364(17) 0.0227(12) 0.0219(14) -0.0032(11) 0.0011(12) -0.0069(12) C5 0.0248(14) 0.0230(12) 0.0143(11) 0.0009(10) 0.0036(10) -0.0006(10) C6 0.0481(18) 0.0212(13) 0.0198(13) 0.0019(11) 0.0040(12) -0.0081(12) C7 0.0449(17) 0.0245(13) 0.0196(13) -0.0024(11) 0.0015(12) -0.0091(12) C8 0.0238(13) 0.0239(12) 0.0155(12) 0.0009(10) 0.0049(10) 0.0020(10) C9 0.0279(15) 0.0224(12) 0.0280(14) -0.0017(11) 0.0078(12) -0.0036(11) C10 0.0287(15) 0.0184(12) 0.0294(14) -0.0039(11) 0.0056(11) -0.0018(10) C11 0.0242(14) 0.0195(12) 0.0244(14) 0.0010(10) 0.0055(11) 0.0020(10) C12 0.0305(15) 0.0233(13) 0.0369(16) -0.0069(12) 0.0120(12) -0.0077(11) C13 0.0349(16) 0.0218(12) 0.0302(15) -0.0074(11) 0.0118(12) -0.0029(11) C14 0.0240(14) 0.0241(13) 0.0266(14) -0.0015(11) 0.0057(11) -0.0003(10) O1W 0.21(3) 0.18(3) 0.17(3) 0.09(2) 0.00(2) -0.01(2) _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 Sr1 O2 2.432(2) . ? Sr1 O1 2.438(2) . ? Sr1 O4 2.4930(19) . ? Sr1 O3 2.5163(19) . ? Sr1 O4 2.5715(19) 2_546 ? Sr1 O5 2.5880(19) . ? Sr1 O3 2.9334(19) 2_556 ? Sr1 C1 3.077(3) 4_575 ? Sr1 Sr1 4.0748(3) 2_556 ? Sr1 Sr1 4.0748(3) 2_546 ? S1 O6 1.4337(19) . ? S1 O5 1.449(2) . ? S1 C8 1.765(3) . ? S1 C5 1.771(2) . ? O1 C14 1.243(3) 2_656 ? O2 C14 1.242(3) 2_646 ? O3 C1 1.247(3) 3_667 ? O3 Sr1 2.9332(19) 2_546 ? O4 C1 1.266(3) 3_677 ? O4 Sr1 2.5714(18) 2_556 ? C1 O3 1.247(3) 3_667 ? C1 O4 1.266(3) 3_677 ? C1 C2 1.503(4) . ? C1 Sr1 3.077(3) 4_676 ? C2 C7 1.385(4) . ? C2 C3 1.388(4) . ? C3 C4 1.374(4) . ? C3 H3A 0.9300 . ? C4 C5 1.378(4) . ? C4 H4A 0.9300 . ? C5 C6 1.386(3) . ? C6 C7 1.384(4) . ? C6 H6A 0.9300 . ? C7 H7A 0.9300 . ? C8 C9 1.384(4) . ? C8 C13 1.387(4) . ? C9 C10 1.380(4) . ? C9 H9A 0.9300 . ? C10 C11 1.390(4) . ? C10 H10A 0.9300 . ? C11 C12 1.388(3) . ? C11 C14 1.519(4) . ? C12 C13 1.387(4) . ? C12 H12A 0.9300 . ? C13 H13A 0.9300 . ? C14 O2 1.242(3) 2_656 ? C14 O1 1.243(3) 2_646 ? O1W O1W 1.29(4) 3_767 ? O1W H1WA 0.8500 . ? O1W H1WB 0.8502 . ? 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 O2 Sr1 O1 95.32(7) . . ? O2 Sr1 O4 172.51(7) . . ? O1 Sr1 O4 91.29(7) . . ? O2 Sr1 O3 82.04(7) . . ? O1 Sr1 O3 168.05(7) . . ? O4 Sr1 O3 90.77(7) . . ? O2 Sr1 O4 74.53(7) . 2_546 ? O1 Sr1 O4 109.32(7) . 2_546 ? O4 Sr1 O4 106.58(4) . 2_546 ? O3 Sr1 O4 81.31(6) . 2_546 ? O2 Sr1 O5 92.68(7) . . ? O1 Sr1 O5 79.16(7) . . ? O4 Sr1 O5 85.09(6) . . ? O3 Sr1 O5 89.29(6) . . ? O4 Sr1 O5 165.00(6) 2_546 . ? O2 Sr1 O3 110.14(7) . 2_556 ? O1 Sr1 O3 76.64(6) . 2_556 ? O4 Sr1 O3 74.82(5) . 2_556 ? O3 Sr1 O3 115.23(4) . 2_556 ? O4 Sr1 O3 46.79(6) 2_546 2_556 ? O5 Sr1 O3 147.95(6) . 2_556 ? O2 Sr1 C1 89.55(7) . 4_575 ? O1 Sr1 C1 89.93(7) . 4_575 ? O4 Sr1 C1 93.99(6) . 4_575 ? O3 Sr1 C1 101.67(7) . 4_575 ? O4 Sr1 C1 23.81(6) 2_546 4_575 ? O5 Sr1 C1 169.02(7) . 4_575 ? O3 Sr1 C1 23.80(5) 2_556 4_575 ? O2 Sr1 Sr1 147.11(6) . 2_556 ? O1 Sr1 Sr1 84.80(5) . 2_556 ? O4 Sr1 Sr1 37.09(4) . 2_556 ? O3 Sr1 Sr1 103.77(4) . 2_556 ? O4 Sr1 Sr1 74.46(4) 2_546 2_556 ? O5 Sr1 Sr1 119.42(5) . 2_556 ? O3 Sr1 Sr1 37.85(4) 2_556 2_556 ? C1 Sr1 Sr1 57.58(5) 4_575 2_556 ? O2 Sr1 Sr1 71.53(5) . 2_546 ? O1 Sr1 Sr1 144.27(5) . 2_546 ? O4 Sr1 Sr1 104.87(5) . 2_546 ? O3 Sr1 Sr1 45.66(4) . 2_546 ? O4 Sr1 Sr1 35.78(4) 2_546 2_546 ? O5 Sr1 Sr1 132.94(5) . 2_546 ? O3 Sr1 Sr1 77.23(4) 2_556 2_546 ? C1 Sr1 Sr1 57.85(5) 4_575 2_546 ? Sr1 Sr1 Sr1 89.308(10) 2_556 2_546 ? O6 S1 O5 119.39(13) . . ? O6 S1 C8 108.56(13) . . ? O5 S1 C8 107.92(12) . . ? O6 S1 C5 107.89(12) . . ? O5 S1 C5 106.67(12) . . ? C8 S1 C5 105.59(12) . . ? C14 O1 Sr1 143.89(19) 2_656 . ? C14 O2 Sr1 174.8(2) 2_646 . ? C1 O3 Sr1 139.02(18) 3_667 . ? C1 O3 Sr1 84.57(15) 3_667 2_546 ? Sr1 O3 Sr1 96.49(6) . 2_546 ? C1 O4 Sr1 141.10(18) 3_677 . ? C1 O4 Sr1 101.10(16) 3_677 2_556 ? Sr1 O4 Sr1 107.13(6) . 2_556 ? S1 O5 Sr1 138.30(12) . . ? O3 C1 O4 123.3(3) 3_667 3_677 ? O3 C1 C2 119.5(2) 3_667 . ? O4 C1 C2 117.2(2) 3_677 . ? O3 C1 Sr1 71.64(15) 3_667 4_676 ? O4 C1 Sr1 55.10(13) 3_677 4_676 ? C2 C1 Sr1 156.24(18) . 4_676 ? C7 C2 C3 119.5(2) . . ? C7 C2 C1 120.1(2) . . ? C3 C2 C1 120.4(2) . . ? C4 C3 C2 120.9(2) . . ? C4 C3 H3A 119.6 . . ? C2 C3 H3A 119.6 . . ? C3 C4 C5 119.0(2) . . ? C3 C4 H4A 120.5 . . ? C5 C4 H4A 120.5 . . ? C4 C5 C6 121.3(2) . . ? C4 C5 S1 120.31(19) . . ? C6 C5 S1 118.40(19) . . ? C7 C6 C5 119.1(2) . . ? C7 C6 H6A 120.5 . . ? C5 C6 H6A 120.5 . . ? C6 C7 C2 120.2(2) . . ? C6 C7 H7A 119.9 . . ? C2 C7 H7A 119.9 . . ? C9 C8 C13 121.7(2) . . ? C9 C8 S1 120.2(2) . . ? C13 C8 S1 118.14(19) . . ? C10 C9 C8 118.4(3) . . ? C10 C9 H9A 120.8 . . ? C8 C9 H9A 120.8 . . ? C9 C10 C11 121.2(2) . . ? C9 C10 H10A 119.4 . . ? C11 C10 H10A 119.4 . . ? C12 C11 C10 119.5(3) . . ? C12 C11 C14 120.6(2) . . ? C10 C11 C14 119.8(2) . . ? C13 C12 C11 120.1(3) . . ? C13 C12 H12A 119.9 . . ? C11 C12 H12A 119.9 . . ? C12 C13 C8 119.1(2) . . ? C12 C13 H13A 120.5 . . ? C8 C13 H13A 120.5 . . ? O2 C14 O1 126.1(3) 2_656 2_646 ? O2 C14 C11 117.2(2) 2_656 . ? O1 C14 C11 116.6(2) 2_646 . ? O1W O1W H1WA 89.2 3_767 . ? O1W O1W H1WB 87.9 3_767 . ? H1WA O1W H1WB 103.2 . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.784 _refine_diff_density_min -0.395 _refine_diff_density_rms 0.127 data_CYCU1 _database_code_depnum_ccdc_archive 'CCDC 824861' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H8 Ca O6 S' _chemical_formula_sum 'C14 H8 Ca O6 S' _chemical_formula_weight 344.34 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' Ca Ca 0.2262 0.3064 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.7361(10) _cell_length_b 5.5499(4) _cell_length_c 22.8190(18) _cell_angle_alpha 90.00 _cell_angle_beta 100.999(4) _cell_angle_gamma 90.00 _cell_volume 1459.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 7000 _cell_measurement_theta_min 2.9544 _cell_measurement_theta_max 28.3945 _exptl_crystal_description columnar _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 704 _exptl_absorpt_coefficient_mu 0.598 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8648 _exptl_absorpt_correction_T_max 0.9209 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 14915 _diffrn_reflns_av_R_equivalents 0.0385 _diffrn_reflns_av_sigmaI/netI 0.0364 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 28.42 _reflns_number_total 3623 _reflns_number_gt 2841 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material SHELXTL _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^)+(0.0607P)^2^+0.9317P] 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 3623 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0596 _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.1170 _refine_ls_wR_factor_gt 0.1072 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _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 Ca1 Ca 0.13571(4) 0.74108(7) 0.222238(19) 0.01908(13) Uani 1 1 d . . . S1 S -0.10494(5) 0.53390(10) 0.10652(2) 0.02262(15) Uani 1 1 d . . . C1 C -0.2229(2) 0.7639(4) -0.15514(10) 0.0205(4) Uani 1 1 d . . . C2 C -0.1997(2) 0.7103(4) -0.08968(10) 0.0224(5) Uani 1 1 d . . . C3 C -0.2315(2) 0.4911(4) -0.06887(11) 0.0317(6) Uani 1 1 d . . . H3A H -0.2699 0.3777 -0.0956 0.038 Uiso 1 1 calc R . . C4 C -0.2065(3) 0.4401(4) -0.00839(11) 0.0331(6) Uani 1 1 d . . . H4B H -0.2290 0.2941 0.0059 0.040 Uiso 1 1 calc R . . C5 C -0.1479(2) 0.6083(4) 0.03041(10) 0.0223(5) Uani 1 1 d . . . C6 C -0.1188(2) 0.8303(5) 0.01045(11) 0.0318(6) Uani 1 1 d . . . H6B H -0.0817 0.9448 0.0372 0.038 Uiso 1 1 calc R . . C7 C -0.1455(2) 0.8797(4) -0.04991(11) 0.0312(6) Uani 1 1 d . . . H7A H -0.1266 1.0292 -0.0638 0.037 Uiso 1 1 calc R . . C8 C -0.2223(2) 0.6077(4) 0.14091(10) 0.0226(5) Uani 1 1 d . . . C9 C -0.3114(2) 0.4416(5) 0.13887(11) 0.0314(6) Uani 1 1 d . . . H9A H -0.3112 0.2989 0.1175 0.038 Uiso 1 1 calc R . . C10 C -0.4001(2) 0.4911(4) 0.16890(12) 0.0307(6) Uani 1 1 d . . . H10A H -0.4592 0.3794 0.1687 0.037 Uiso 1 1 calc R . . C11 C -0.4015(2) 0.7063(4) 0.19942(10) 0.0234(5) Uani 1 1 d . . . C12 C -0.3135(2) 0.8731(4) 0.19948(11) 0.0264(5) Uani 1 1 d . . . H12A H -0.3156 1.0194 0.2191 0.032 Uiso 1 1 calc R . . C13 C -0.2225(2) 0.8240(4) 0.17061(11) 0.0277(5) Uani 1 1 d . . . H13A H -0.1628 0.9346 0.1712 0.033 Uiso 1 1 calc R . . C14 C -0.4951(2) 0.7555(4) 0.23511(11) 0.0242(5) Uani 1 1 d . . . O1 O -0.23746(15) 0.5883(3) -0.19088(7) 0.0267(4) Uani 1 1 d . . . O2 O -0.23116(16) 0.9786(3) -0.17178(7) 0.0284(4) Uani 1 1 d . . . O3 O -0.51512(16) 0.9719(3) 0.24433(8) 0.0328(4) Uani 1 1 d . . . O5 O -0.00881(15) 0.6913(3) 0.13038(7) 0.0280(4) Uani 1 1 d . . . O4 O -0.54184(17) 0.5775(3) 0.25367(9) 0.0369(5) Uani 1 1 d . . . O6 O -0.08874(17) 0.2782(3) 0.11028(8) 0.0315(4) Uani 1 1 d . . . 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 Ca1 0.0237(3) 0.0184(2) 0.0150(2) -0.00058(15) 0.00327(17) -0.00238(17) S1 0.0275(3) 0.0264(3) 0.0140(3) 0.0008(2) 0.0041(2) 0.0019(2) C1 0.0201(11) 0.0255(11) 0.0159(10) 0.0016(8) 0.0035(8) 0.0008(9) C2 0.0274(12) 0.0260(11) 0.0137(10) 0.0001(8) 0.0039(9) 0.0028(9) C3 0.0474(16) 0.0274(12) 0.0175(11) -0.0005(9) -0.0009(11) -0.0084(11) C4 0.0522(17) 0.0261(12) 0.0204(12) 0.0030(9) 0.0051(11) -0.0095(12) C5 0.0254(12) 0.0272(11) 0.0138(10) 0.0020(8) 0.0027(9) 0.0017(9) C6 0.0435(16) 0.0274(12) 0.0226(12) -0.0030(9) 0.0016(11) -0.0064(11) C7 0.0480(17) 0.0227(11) 0.0221(12) 0.0011(9) 0.0045(11) -0.0076(11) C8 0.0267(12) 0.0259(11) 0.0163(10) 0.0016(8) 0.0070(9) 0.0023(9) C9 0.0396(16) 0.0267(12) 0.0299(13) -0.0094(10) 0.0115(11) -0.0041(11) C10 0.0325(14) 0.0258(12) 0.0361(14) -0.0068(10) 0.0126(11) -0.0067(10) C11 0.0247(12) 0.0235(11) 0.0220(11) 0.0001(8) 0.0050(9) 0.0011(9) C12 0.0319(14) 0.0201(11) 0.0280(12) -0.0036(9) 0.0079(10) -0.0018(9) C13 0.0305(14) 0.0248(11) 0.0289(13) -0.0009(9) 0.0085(10) -0.0037(10) C14 0.0247(12) 0.0248(11) 0.0224(11) -0.0015(8) 0.0023(9) -0.0003(9) O1 0.0341(10) 0.0301(9) 0.0150(8) -0.0035(6) 0.0025(7) 0.0014(7) O2 0.0369(10) 0.0263(8) 0.0239(9) 0.0086(7) 0.0102(7) 0.0048(7) O3 0.0342(10) 0.0256(9) 0.0415(11) -0.0071(7) 0.0143(8) 0.0030(7) O5 0.0246(9) 0.0396(10) 0.0179(8) -0.0007(7) -0.0005(7) -0.0037(7) O4 0.0392(11) 0.0314(10) 0.0449(11) -0.0003(8) 0.0205(9) -0.0088(8) O6 0.0435(11) 0.0273(9) 0.0248(9) 0.0028(7) 0.0094(8) 0.0075(8) _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 Ca1 O3 2.2867(17) 2_445 ? Ca1 O4 2.2874(18) 2_455 ? Ca1 O2 2.3438(16) 3_575 ? Ca1 O1 2.3678(17) 3_565 ? Ca1 O1 2.4324(17) 4_676 ? Ca1 O5 2.4475(17) . ? Ca1 O2 2.8869(18) 4_676 ? Ca1 C1 2.969(2) 4_676 ? Ca1 Ca1 3.8994(7) 2_545 ? Ca1 Ca1 3.8994(7) 2 ? S1 O6 1.4322(17) . ? S1 O5 1.4484(18) . ? S1 C8 1.759(2) . ? S1 C5 1.763(2) . ? C1 O2 1.248(3) . ? C1 O1 1.261(3) . ? C1 C2 1.496(3) . ? C1 Ca1 2.969(2) 4_575 ? C2 C7 1.375(3) . ? C2 C3 1.383(3) . ? C3 C4 1.384(3) . ? C3 H3A 0.9300 . ? C4 C5 1.377(3) . ? C4 H4B 0.9300 . ? C5 C6 1.379(3) . ? C6 C7 1.380(3) . ? C6 H6B 0.9300 . ? C7 H7A 0.9300 . ? C8 C13 1.379(3) . ? C8 C9 1.387(3) . ? C9 C10 1.379(3) . ? C9 H9A 0.9300 . ? C10 C11 1.384(3) . ? C10 H10A 0.9300 . ? C11 C12 1.387(3) . ? C11 C14 1.512(3) . ? C12 C13 1.384(3) . ? C12 H12A 0.9300 . ? C13 H13A 0.9300 . ? C14 O4 1.243(3) . ? C14 O3 1.249(3) . ? O1 Ca1 2.3678(17) 3_565 ? O1 Ca1 2.4324(17) 4_575 ? O2 Ca1 2.3438(16) 3_575 ? O2 Ca1 2.8870(18) 4_575 ? O3 Ca1 2.2868(17) 2_455 ? O4 Ca1 2.2874(18) 2_445 ? 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 Ca1 O4 95.51(7) 2_445 2_455 ? O3 Ca1 O2 169.06(7) 2_445 3_575 ? O4 Ca1 O2 82.73(6) 2_455 3_575 ? O3 Ca1 O1 88.64(6) 2_445 3_565 ? O4 Ca1 O1 175.26(6) 2_455 3_565 ? O2 Ca1 O1 92.76(6) 3_575 3_565 ? O3 Ca1 O1 107.69(7) 2_445 4_676 ? O4 Ca1 O1 74.60(7) 2_455 4_676 ? O2 Ca1 O1 82.33(6) 3_575 4_676 ? O1 Ca1 O1 106.34(4) 3_565 4_676 ? O3 Ca1 O5 80.80(6) 2_445 . ? O4 Ca1 O5 90.63(7) 2_455 . ? O2 Ca1 O5 88.41(6) 3_575 . ? O1 Ca1 O5 87.77(6) 3_565 . ? O1 Ca1 O5 163.40(6) 4_676 . ? O3 Ca1 O2 73.45(6) 2_445 4_676 ? O4 Ca1 O2 110.60(6) 2_455 4_676 ? O2 Ca1 O2 117.31(4) 3_575 4_676 ? O1 Ca1 O2 72.76(5) 3_565 4_676 ? O1 Ca1 O2 48.11(5) 4_676 4_676 ? O5 Ca1 O2 147.75(6) . 4_676 ? O3 Ca1 C1 87.12(7) 2_445 4_676 ? O4 Ca1 C1 89.39(7) 2_455 4_676 ? O2 Ca1 C1 103.63(6) 3_575 4_676 ? O1 Ca1 C1 93.11(6) 3_565 4_676 ? O1 Ca1 C1 24.53(6) 4_676 4_676 ? O5 Ca1 C1 167.86(6) . 4_676 ? O2 Ca1 C1 24.57(5) 4_676 4_676 ? O3 Ca1 Ca1 81.83(5) 2_445 2_545 ? O4 Ca1 Ca1 146.69(6) 2_455 2_545 ? O2 Ca1 Ca1 105.57(5) 3_575 2_545 ? O1 Ca1 Ca1 36.23(4) 3_565 2_545 ? O1 Ca1 Ca1 74.69(4) 4_676 2_545 ? O5 Ca1 Ca1 121.29(4) . 2_545 ? O2 Ca1 Ca1 36.72(3) 4_676 2_545 ? C1 Ca1 Ca1 57.37(4) 4_676 2_545 ? O3 Ca1 Ca1 141.98(5) 2_445 2 ? O4 Ca1 Ca1 70.98(5) 2_455 2 ? O2 Ca1 Ca1 47.43(4) 3_575 2 ? O1 Ca1 Ca1 107.00(5) 3_565 2 ? O1 Ca1 Ca1 35.12(4) 4_676 2 ? O5 Ca1 Ca1 132.84(4) . 2 ? O2 Ca1 Ca1 78.43(4) 4_676 2 ? C1 Ca1 Ca1 58.28(4) 4_676 2 ? Ca1 Ca1 Ca1 90.74(2) 2_545 2 ? O6 S1 O5 119.36(11) . . ? O6 S1 C8 108.07(11) . . ? O5 S1 C8 108.19(11) . . ? O6 S1 C5 107.52(11) . . ? O5 S1 C5 106.55(11) . . ? C8 S1 C5 106.48(11) . . ? O2 C1 O1 123.2(2) . . ? O2 C1 C2 118.8(2) . . ? O1 C1 C2 117.93(19) . . ? O2 C1 Ca1 74.05(13) . 4_575 ? O1 C1 Ca1 53.19(11) . 4_575 ? C2 C1 Ca1 154.39(16) . 4_575 ? C7 C2 C3 119.7(2) . . ? C7 C2 C1 119.7(2) . . ? C3 C2 C1 120.5(2) . . ? C2 C3 C4 120.2(2) . . ? C2 C3 H3A 119.9 . . ? C4 C3 H3A 119.9 . . ? C5 C4 C3 119.2(2) . . ? C5 C4 H4B 120.4 . . ? C3 C4 H4B 120.4 . . ? C4 C5 C6 121.2(2) . . ? C4 C5 S1 119.24(18) . . ? C6 C5 S1 119.50(18) . . ? C5 C6 C7 118.9(2) . . ? C5 C6 H6B 120.5 . . ? C7 C6 H6B 120.5 . . ? C2 C7 C6 120.7(2) . . ? C2 C7 H7A 119.6 . . ? C6 C7 H7A 119.6 . . ? C13 C8 C9 121.5(2) . . ? C13 C8 S1 119.79(18) . . ? C9 C8 S1 118.64(18) . . ? C10 C9 C8 119.1(2) . . ? C10 C9 H9A 120.5 . . ? C8 C9 H9A 120.5 . . ? C9 C10 C11 120.3(2) . . ? C9 C10 H10A 119.8 . . ? C11 C10 H10A 119.8 . . ? C10 C11 C12 119.7(2) . . ? C10 C11 C14 120.5(2) . . ? C12 C11 C14 119.7(2) . . ? C13 C12 C11 120.7(2) . . ? C13 C12 H12A 119.7 . . ? C11 C12 H12A 119.7 . . ? C8 C13 C12 118.6(2) . . ? C8 C13 H13A 120.7 . . ? C12 C13 H13A 120.7 . . ? O4 C14 O3 126.7(2) . . ? O4 C14 C11 116.9(2) . . ? O3 C14 C11 116.4(2) . . ? C1 O1 Ca1 141.08(15) . 3_565 ? C1 O1 Ca1 102.28(14) . 4_575 ? Ca1 O1 Ca1 108.64(6) 3_565 4_575 ? C1 O2 Ca1 140.01(15) . 3_575 ? C1 O2 Ca1 81.38(13) . 4_575 ? Ca1 O2 Ca1 95.84(5) 3_575 4_575 ? C14 O3 Ca1 146.38(17) . 2_455 ? S1 O5 Ca1 138.82(10) . . ? C14 O4 Ca1 174.09(18) . 2_445 ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 28.42 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.613 _refine_diff_density_min -0.517 _refine_diff_density_rms 0.080 data_CYCU2 _database_code_depnum_ccdc_archive 'CCDC 824862' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H8 O6 S Sr' _chemical_formula_sum 'C14 H8 O6 S Sr' _chemical_formula_weight 391.88 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' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.1704(5) _cell_length_b 5.7317(3) _cell_length_c 22.8977(9) _cell_angle_alpha 90.00 _cell_angle_beta 98.851(2) _cell_angle_gamma 90.00 _cell_volume 1578.26(12) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 100 _cell_measurement_theta_min 2.96 _cell_measurement_theta_max 28.330 _exptl_crystal_description columnar _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 3.572 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.531 _exptl_absorpt_correction_T_max 0.585 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 14371 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_sigmaI/netI 0.0466 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 28.33 _reflns_number_total 3894 _reflns_number_gt 2908 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material SHELXTL _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^)+(0.0572P)^2^+0.2676P] 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 3894 _refine_ls_number_parameters 200 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0566 _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_ref 0.1057 _refine_ls_wR_factor_gt 0.0952 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _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 Sr1 Sr 0.36673(2) 0.74612(5) 0.775723(11) 0.01917(10) Uani 1 1 d . . . O1 O 1.00419(19) 0.5196(4) 0.75873(10) 0.0363(6) Uani 1 1 d . . . O2 O 1.0385(2) 0.8976(4) 0.75100(11) 0.0390(6) Uani 1 1 d . . . O3 O 0.73443(18) 0.5464(4) 1.17044(9) 0.0286(5) Uani 1 1 d . . . O4 O 0.73803(18) 0.9276(4) 1.18664(8) 0.0270(5) Uani 1 1 d . . . S1 S 0.59910(6) 0.96269(13) 0.89302(3) 0.02154(18) Uani 1 1 d . . . O5 O 0.50786(18) 0.8072(4) 0.87128(9) 0.0282(5) Uani 1 1 d . . . O6 O 0.5822(2) 1.2112(4) 0.88878(10) 0.0298(5) Uani 1 1 d . . . C1 C 0.7241(3) 0.7534(5) 1.15272(13) 0.0208(6) Uani 1 1 d . . . C2 C 0.6972(2) 0.8024(5) 1.08718(12) 0.0202(6) Uani 1 1 d . . . C3 C 0.6446(3) 0.6329(6) 1.04930(13) 0.0280(7) Uani 1 1 d . . . H3A H 0.6283 0.4882 1.0642 0.034 Uiso 1 1 calc R . . C4 C 0.6165(3) 0.6780(6) 0.98969(13) 0.0272(7) Uani 1 1 d . . . H4A H 0.5819 0.5647 0.9642 0.033 Uiso 1 1 calc R . . C5 C 0.6407(2) 0.8940(5) 0.96869(11) 0.0198(6) Uani 1 1 d . . . C6 C 0.6958(3) 1.0607(6) 1.00536(12) 0.0289(7) Uani 1 1 d . . . H6A H 0.7145 1.2032 0.9901 0.035 Uiso 1 1 calc R . . C7 C 0.7229(3) 1.0144(6) 1.06487(12) 0.0295(7) Uani 1 1 d . . . H7A H 0.7589 1.1273 1.0901 0.035 Uiso 1 1 calc R . . C8 C 0.7132(2) 0.8884(5) 0.85772(12) 0.0217(6) Uani 1 1 d . . . C9 C 0.7164(3) 0.6742(6) 0.82993(13) 0.0254(7) Uani 1 1 d . . . H9A H 0.6594 0.5661 0.8302 0.031 Uiso 1 1 calc R . . C10 C 0.8059(3) 0.6257(5) 0.80191(13) 0.0250(7) Uani 1 1 d . . . H10A H 0.8092 0.4825 0.7832 0.030 Uiso 1 1 calc R . . C11 C 0.8920(3) 0.7861(5) 0.80092(13) 0.0225(7) Uani 1 1 d . . . C12 C 0.8868(3) 0.9992(6) 0.82884(14) 0.0298(7) Uani 1 1 d . . . H12A H 0.9431 1.1082 0.8281 0.036 Uiso 1 1 calc R . . C13 C 0.7978(3) 1.0508(6) 0.85803(13) 0.0292(7) Uani 1 1 d . . . H13A H 0.7949 1.1925 0.8775 0.035 Uiso 1 1 calc R . . C14 C 0.9871(3) 0.7292(5) 0.76775(14) 0.0251(7) Uani 1 1 d . . . 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 Sr1 0.02302(17) 0.01722(17) 0.01697(16) 0.00015(11) 0.00210(11) -0.00213(11) O1 0.0368(13) 0.0257(14) 0.0499(14) -0.0063(11) 0.0179(11) 0.0049(11) O2 0.0429(15) 0.0303(15) 0.0495(15) -0.0039(12) 0.0248(12) -0.0084(11) O3 0.0367(13) 0.0267(13) 0.0232(11) 0.0073(9) 0.0068(9) 0.0005(10) O4 0.0353(13) 0.0278(13) 0.0169(10) -0.0036(9) 0.0007(9) 0.0031(10) S1 0.0253(4) 0.0248(4) 0.0145(3) 0.0012(3) 0.0031(3) 0.0024(3) O5 0.0242(12) 0.0405(14) 0.0188(10) -0.0019(9) -0.0001(9) -0.0033(10) O6 0.0399(14) 0.0245(13) 0.0259(12) 0.0039(9) 0.0082(10) 0.0103(10) C1 0.0197(14) 0.0262(18) 0.0169(14) 0.0004(12) 0.0043(11) -0.0018(12) C2 0.0240(15) 0.0234(17) 0.0130(13) 0.0000(11) 0.0024(11) 0.0006(12) C3 0.0403(19) 0.0209(19) 0.0224(15) 0.0006(13) 0.0033(13) -0.0051(14) C4 0.0376(19) 0.0231(17) 0.0191(15) -0.0025(13) -0.0012(13) -0.0059(15) C5 0.0251(15) 0.0211(17) 0.0133(13) 0.0006(11) 0.0033(11) 0.0009(12) C6 0.046(2) 0.0187(17) 0.0213(15) 0.0035(12) 0.0031(13) -0.0091(14) C7 0.0455(19) 0.0213(18) 0.0201(15) -0.0021(12) -0.0003(13) -0.0089(14) C8 0.0255(15) 0.0232(17) 0.0174(13) 0.0010(12) 0.0061(11) 0.0014(12) C9 0.0300(17) 0.0206(16) 0.0263(16) -0.0007(13) 0.0064(13) -0.0054(13) C10 0.0332(18) 0.0147(17) 0.0279(16) -0.0037(12) 0.0067(13) -0.0001(13) C11 0.0276(16) 0.0181(18) 0.0225(15) 0.0008(11) 0.0067(12) 0.0014(12) C12 0.0292(17) 0.0234(18) 0.0386(18) -0.0069(14) 0.0103(14) -0.0059(14) C13 0.0359(18) 0.0213(18) 0.0327(17) -0.0095(13) 0.0130(14) -0.0044(14) C14 0.0253(16) 0.0254(19) 0.0250(16) -0.0028(13) 0.0052(13) 0.0007(13) _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 Sr1 O2 2.431(2) 2_646 ? Sr1 O1 2.435(2) 2_656 ? Sr1 O4 2.491(2) 3_677 ? Sr1 O3 2.513(2) 3_667 ? Sr1 O4 2.573(2) 4_575 ? Sr1 O5 2.589(2) . ? Sr1 O3 2.937(2) 4_575 ? Sr1 C1 3.073(3) 4_575 ? Sr1 Sr1 4.0797(4) 2_556 ? Sr1 Sr1 4.0797(4) 2_546 ? O1 C14 1.242(4) . ? O1 Sr1 2.435(2) 2_646 ? O2 C14 1.243(4) . ? O2 Sr1 2.431(2) 2_656 ? O3 C1 1.254(3) . ? O3 Sr1 2.513(2) 3_667 ? O3 Sr1 2.937(2) 4_676 ? O4 C1 1.260(3) . ? O4 Sr1 2.491(2) 3_677 ? O4 Sr1 2.573(2) 4_676 ? S1 O6 1.440(2) . ? S1 O5 1.451(2) . ? S1 C8 1.763(3) . ? S1 C5 1.773(3) . ? C1 C2 1.512(4) . ? C1 Sr1 3.073(3) 4_676 ? C2 C7 1.373(4) . ? C2 C3 1.391(4) . ? C3 C4 1.380(4) . ? C3 H3A 0.9300 . ? C4 C5 1.376(4) . ? C4 H4A 0.9300 . ? C5 C6 1.377(4) . ? C6 C7 1.378(4) . ? C6 H6A 0.9300 . ? C7 H7A 0.9300 . ? C8 C9 1.386(4) . ? C8 C13 1.386(4) . ? C9 C10 1.376(4) . ? C9 H9A 0.9300 . ? C10 C11 1.396(4) . ? C10 H10A 0.9300 . ? C11 C12 1.385(4) . ? C11 C14 1.514(4) . ? C12 C13 1.389(4) . ? C12 H12A 0.9300 . ? C13 H13A 0.9300 . ? 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 O2 Sr1 O1 95.31(8) 2_646 2_656 ? O2 Sr1 O4 172.66(7) 2_646 3_677 ? O1 Sr1 O4 91.08(8) 2_656 3_677 ? O2 Sr1 O3 82.10(8) 2_646 3_667 ? O1 Sr1 O3 167.90(7) 2_656 3_667 ? O4 Sr1 O3 90.90(8) 3_677 3_667 ? O2 Sr1 O4 74.77(8) 2_646 4_575 ? O1 Sr1 O4 109.67(8) 2_656 4_575 ? O4 Sr1 O4 106.45(5) 3_677 4_575 ? O3 Sr1 O4 81.16(7) 3_667 4_575 ? O2 Sr1 O5 92.58(8) 2_646 . ? O1 Sr1 O5 79.02(8) 2_656 . ? O4 Sr1 O5 85.09(7) 3_677 . ? O3 Sr1 O5 89.26(7) 3_667 . ? O4 Sr1 O5 165.00(7) 4_575 . ? O2 Sr1 O3 110.34(7) 2_646 4_575 ? O1 Sr1 O3 76.88(7) 2_656 4_575 ? O4 Sr1 O3 74.62(6) 3_677 4_575 ? O3 Sr1 O3 115.14(4) 3_667 4_575 ? O4 Sr1 O3 46.84(7) 4_575 4_575 ? O5 Sr1 O3 147.95(7) . 4_575 ? O2 Sr1 C1 89.60(8) 2_646 4_575 ? O1 Sr1 C1 90.25(8) 2_656 4_575 ? O4 Sr1 C1 93.98(7) 3_677 4_575 ? O3 Sr1 C1 101.53(7) 3_667 4_575 ? O4 Sr1 C1 23.74(7) 4_575 4_575 ? O5 Sr1 C1 169.19(8) . 4_575 ? O3 Sr1 C1 23.96(6) 4_575 4_575 ? O2 Sr1 Sr1 147.22(6) 2_646 2_556 ? O1 Sr1 Sr1 84.82(6) 2_656 2_556 ? O4 Sr1 Sr1 37.02(4) 3_677 2_556 ? O3 Sr1 Sr1 103.79(5) 3_667 2_556 ? O4 Sr1 Sr1 74.39(5) 4_575 2_556 ? O5 Sr1 Sr1 119.40(5) . 2_556 ? O3 Sr1 Sr1 37.72(4) 4_575 2_556 ? C1 Sr1 Sr1 57.63(6) 4_575 2_556 ? O2 Sr1 Sr1 71.73(6) 2_646 2_546 ? O1 Sr1 Sr1 144.50(6) 2_656 2_546 ? O4 Sr1 Sr1 104.86(5) 3_677 2_546 ? O3 Sr1 Sr1 45.64(5) 3_667 2_546 ? O4 Sr1 Sr1 35.65(5) 4_575 2_546 ? O5 Sr1 Sr1 132.92(5) . 2_546 ? O3 Sr1 Sr1 77.17(5) 4_575 2_546 ? C1 Sr1 Sr1 57.70(6) 4_575 2_546 ? Sr1 Sr1 Sr1 89.250(11) 2_556 2_546 ? C14 O1 Sr1 144.1(2) . 2_646 ? C14 O2 Sr1 175.3(2) . 2_656 ? C1 O3 Sr1 139.2(2) . 3_667 ? C1 O3 Sr1 84.12(17) . 4_676 ? Sr1 O3 Sr1 96.64(6) 3_667 4_676 ? C1 O4 Sr1 141.3(2) . 3_677 ? C1 O4 Sr1 100.97(18) . 4_676 ? Sr1 O4 Sr1 107.32(7) 3_677 4_676 ? O6 S1 O5 119.37(14) . . ? O6 S1 C8 108.79(15) . . ? O5 S1 C8 108.04(14) . . ? O6 S1 C5 107.58(14) . . ? O5 S1 C5 106.70(14) . . ? C8 S1 C5 105.53(13) . . ? S1 O5 Sr1 138.28(13) . . ? O3 C1 O4 123.5(3) . . ? O3 C1 C2 119.5(3) . . ? O4 C1 C2 116.9(3) . . ? O3 C1 Sr1 71.92(16) . 4_676 ? O4 C1 Sr1 55.29(15) . 4_676 ? C2 C1 Sr1 156.2(2) . 4_676 ? C7 C2 C3 119.7(3) . . ? C7 C2 C1 120.4(3) . . ? C3 C2 C1 119.9(3) . . ? C4 C3 C2 120.4(3) . . ? C4 C3 H3A 119.8 . . ? C2 C3 H3A 119.8 . . ? C5 C4 C3 118.7(3) . . ? C5 C4 H4A 120.6 . . ? C3 C4 H4A 120.6 . . ? C4 C5 C6 121.4(3) . . ? C4 C5 S1 119.8(2) . . ? C6 C5 S1 118.7(2) . . ? C5 C6 C7 119.3(3) . . ? C5 C6 H6A 120.3 . . ? C7 C6 H6A 120.3 . . ? C2 C7 C6 120.3(3) . . ? C2 C7 H7A 119.8 . . ? C6 C7 H7A 119.8 . . ? C9 C8 C13 121.6(3) . . ? C9 C8 S1 120.2(2) . . ? C13 C8 S1 118.2(2) . . ? C10 C9 C8 118.2(3) . . ? C10 C9 H9A 120.9 . . ? C8 C9 H9A 120.9 . . ? C9 C10 C11 121.6(3) . . ? C9 C10 H10A 119.2 . . ? C11 C10 H10A 119.2 . . ? C12 C11 C10 119.1(3) . . ? C12 C11 C14 120.9(3) . . ? C10 C11 C14 120.0(3) . . ? C11 C12 C13 120.3(3) . . ? C11 C12 H12A 119.9 . . ? C13 C12 H12A 119.9 . . ? C8 C13 C12 119.2(3) . . ? C8 C13 H13A 120.4 . . ? C12 C13 H13A 120.4 . . ? O1 C14 O2 126.5(3) . . ? O1 C14 C11 116.9(3) . . ? O2 C14 C11 116.6(3) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 28.33 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.806 _refine_diff_density_min -0.411 _refine_diff_density_rms 0.118