# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 1145/231 data_l _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H24 Cl O4 S16' _chemical_formula_weight 924.84 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9908(5) _cell_length_b 13.2399(5) _cell_length_c 15.0602(10) _cell_angle_alpha 81.003(4) _cell_angle_beta 85.747(3) _cell_angle_gamma 70.911(3) _cell_volume 1672.79(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 23520 _cell_measurement_theta_min 0.993 _cell_measurement_theta_max 27.89 _exptl_crystal_description 'thin-plate' _exptl_crystal_colour 'red-brown' _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.836 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 946 _exptl_absorpt_coefficient_mu 1.149 _exptl_absorpt_correction_type 'sortav' _exptl_absorpt_correction_T_min 0.864 _exptl_absorpt_correction_T_max 0.990 _exptl_absorpt_process_details 'R. Blessing, Acta Cryst., A51,33-37(1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 'Enraf-Nonius Kappa CCD' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean 0.70 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7929 _diffrn_reflns_av_R_equivalents 0.0640 _diffrn_reflns_av_sigmaI/netI 0.0719 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.44 _diffrn_reflns_theta_max 27.89 _reflns_number_total 7929 _reflns_number_gt 6055 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Denzo(Nonius, 1995)' _computing_cell_refinement 'Denzo(Nonius, 1995)' _computing_data_reduction 'HKLScaleNonius, 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0000P)^2^+29.2123P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0008(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7929 _refine_ls_number_parameters 411 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1107 _refine_ls_R_factor_gt 0.0825 _refine_ls_wR_factor_ref 0.2093 _refine_ls_wR_factor_gt 0.2000 _refine_ls_goodness_of_fit_ref 1.239 _refine_ls_restrained_S_all 1.239 _refine_ls_shift/su_max 0.134 _refine_ls_shift/su_mean 0.001 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 Cl1 Cl 0.1995(2) 0.21099(16) 0.51264(15) 0.0211(4) Uani 1 1 d . . . S1 S 0.1495(2) 0.83139(16) 0.11348(13) 0.0162(4) Uani 1 1 d . . . S2 S 0.4553(2) 0.65967(15) 0.10235(14) 0.0170(4) Uani 1 1 d . . . S3 S 0.2617(2) 0.98700(16) -0.04223(14) 0.0183(4) Uani 1 1 d . . . S4 S 0.5574(2) 0.81116(15) -0.06841(14) 0.0186(4) Uani 1 1 d . . . S5 S 0.0574(2) 0.74539(16) 0.29433(14) 0.0193(4) Uani 1 1 d . . . S6 S 0.4284(2) 0.54231(16) 0.28364(14) 0.0198(4) Uani 1 1 d . . . S7 S 0.3210(3) 1.14198(18) -0.19063(18) 0.0317(6) Uani 1 1 d . . . S8 S 0.6688(2) 0.93113(16) -0.22761(14) 0.0188(4) Uani 1 1 d . . . S9 S 0.6887(2) 0.36037(15) 0.12485(13) 0.0151(4) Uani 1 1 d . . . S10 S 0.9907(2) 0.19698(15) 0.09395(13) 0.0158(4) Uani 1 1 d . . . S11 S 0.7699(2) 0.51344(15) -0.05794(13) 0.0149(4) Uani 1 1 d . . . S12 S 1.0744(2) 0.34566(15) -0.07093(14) 0.0169(4) Uani 1 1 d . . . S13 S 0.6013(2) 0.23643(15) 0.28839(13) 0.0160(4) Uani 1 1 d . . . S14 S 0.9533(2) 0.03256(15) 0.24111(13) 0.0143(4) Uani 1 1 d . . . S15 S 0.8086(2) 0.64789(15) -0.22738(14) 0.0174(4) Uani 1 1 d . . . S16 S 1.1821(2) 0.44837(17) -0.23890(15) 0.0215(5) Uani 1 1 d . . . C1 C 0.3327(9) 0.7899(6) 0.0586(5) 0.0146(15) Uani 1 1 d . . . C2 C 0.3775(9) 0.8533(6) -0.0081(6) 0.0179(16) Uani 1 1 d . . . C3 C 0.2029(9) 0.7304(6) 0.2080(5) 0.0152(15) Uani 1 1 d . . . C4 C 0.3409(9) 0.6521(6) 0.2031(5) 0.0153(15) Uani 1 1 d . . . C5 C 0.3887(9) 1.0125(6) -0.1303(6) 0.0175(16) Uani 1 1 d . . . C6 C 0.5234(9) 0.9314(6) -0.1442(5) 0.0152(15) Uani 1 1 d . . . C7 C 0.1717(9) 0.6554(6) 0.3869(5) 0.0153(15) Uani 1 1 d . . . H7 H 0.0953 0.6439 0.4340 0.018 Uiso 1 1 calc R . . C8 C 0.2596(9) 0.5435(6) 0.3582(5) 0.0173(16) Uani 1 1 d . . . H8 H 0.1857 0.5224 0.3264 0.021 Uiso 1 1 calc R . . C9 C 0.4577(11) 1.1345(7) -0.2840(7) 0.029(2) Uani 1 1 d . . . H9A H 0.4252 1.1013 -0.3288 0.035 Uiso 1 1 calc R . . H9B H 0.4504 1.2075 -0.3106 0.035 Uiso 1 1 calc R . . C10 C 0.6247(10) 1.0743(7) -0.2642(7) 0.030(2) Uani 1 1 d . . . H10A H 0.6567 1.1057 -0.2179 0.036 Uiso 1 1 calc R . . H10B H 0.6879 1.0842 -0.3179 0.036 Uiso 1 1 calc R . . C11 C 0.8586(9) 0.3238(6) 0.0598(5) 0.0122(14) Uani 1 1 d . . . C12 C 0.8938(9) 0.3891(6) -0.0132(5) 0.0143(15) Uani 1 1 d . . . C13 C 0.7358(8) 0.2378(6) 0.1995(5) 0.0136(15) Uani 1 1 d . . . C14 C 0.8735(9) 0.1628(6) 0.1837(5) 0.0149(15) Uani 1 1 d . . . C15 C 0.8883(9) 0.5319(6) -0.1514(5) 0.0151(15) Uani 1 1 d . . . C16 C 1.0335(10) 0.4535(6) -0.1576(5) 0.0165(16) Uani 1 1 d . . . C17 C 0.6741(8) 0.0942(6) 0.3367(5) 0.0146(15) Uani 1 1 d . . . H17 H 0.6480 0.0532 0.2948 0.017 Uiso 1 1 calc R . . C18 C 0.8517(9) 0.0485(6) 0.3489(5) 0.0152(15) Uani 1 1 d . . . H18 H 0.8723 -0.0244 0.3818 0.018 Uiso 1 1 calc R . . C19 C 0.9831(10) 0.6580(7) -0.2900(6) 0.0226(18) Uani 1 1 d . . . H19A H 0.9512 0.7152 -0.3404 0.027 Uiso 1 1 calc R . . H19B H 1.0459 0.6795 -0.2516 0.027 Uiso 1 1 calc R . . C20 C 1.0858(10) 0.5577(7) -0.3258(6) 0.0218(18) Uani 1 1 d . . . H20A H 1.1659 0.5757 -0.3659 0.026 Uiso 1 1 calc R . . H20B H 1.0221 0.5327 -0.3609 0.026 Uiso 1 1 calc R . . C21 C 0.2676(11) 0.7119(7) 0.4261(6) 0.0227(18) Uani 1 1 d . . . H21A H 0.3632 0.7067 0.3901 0.027 Uiso 1 1 calc R . . H21B H 0.2076 0.7877 0.4250 0.027 Uiso 1 1 calc R . . C22 C 0.3199(11) 0.4570(7) 0.4379(6) 0.0245(19) Uani 1 1 d . . . H22A H 0.3719 0.3880 0.4171 0.029 Uiso 1 1 calc R . . H22B H 0.3957 0.4749 0.4698 0.029 Uiso 1 1 calc R . . C23 C 0.9168(9) 0.1098(6) 0.4060(5) 0.0160(15) Uani 1 1 d . . . H23A H 0.8889 0.1853 0.3803 0.019 Uiso 1 1 calc R . . H23B H 0.8724 0.1054 0.4666 0.019 Uiso 1 1 calc R . . C24 C 0.5748(9) 0.0832(7) 0.4229(6) 0.0189(16) Uani 1 1 d . . . H24A H 0.4710 0.0861 0.4066 0.023 Uiso 1 1 calc R . . H24B H 0.6232 0.0131 0.4576 0.023 Uiso 1 1 calc R . . O1 O 0.3070(7) 0.6638(5) 0.5163(4) 0.0245(13) Uani 1 1 d . . . H1 H 0.3675 0.6021 0.5165 0.037 Uiso 1 1 calc R . . O2 O 0.1911(8) 0.4503(5) 0.4965(5) 0.0329(16) Uani 1 1 d . . . H2 H 0.1940 0.3871 0.5084 0.049 Uiso 1 1 calc R . . O3 O 1.0859(7) 0.0619(5) 0.4078(4) 0.0246(13) Uani 1 1 d . . . H3 H 1.1228 0.0956 0.4363 0.037 Uiso 1 1 calc R . . O4 O 0.5584(7) 0.1648(5) 0.4778(4) 0.0209(12) Uani 1 1 d . . . H4 H 0.4656 0.1901 0.4928 0.031 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 Cl1 0.0161(9) 0.0177(9) 0.0296(11) -0.0039(8) 0.0027(8) -0.0060(7) S1 0.0149(9) 0.0164(9) 0.0138(9) -0.0016(7) 0.0017(7) -0.0009(7) S2 0.0154(9) 0.0133(9) 0.0182(10) -0.0007(7) 0.0047(7) -0.0007(7) S3 0.0183(9) 0.0141(9) 0.0186(10) -0.0013(7) 0.0027(8) -0.0010(7) S4 0.0153(9) 0.0125(9) 0.0223(11) 0.0029(7) 0.0046(8) -0.0001(7) S5 0.0182(9) 0.0201(10) 0.0151(10) -0.0006(8) 0.0042(8) -0.0017(8) S6 0.0154(9) 0.0167(10) 0.0205(10) 0.0029(8) 0.0052(8) 0.0005(7) S7 0.0231(11) 0.0190(11) 0.0376(14) 0.0102(9) 0.0091(10) 0.0053(9) S8 0.0148(9) 0.0150(9) 0.0234(11) 0.0023(8) 0.0037(8) -0.0038(7) S9 0.0130(9) 0.0131(9) 0.0162(10) -0.0003(7) 0.0030(7) -0.0016(7) S10 0.0140(9) 0.0132(9) 0.0149(9) 0.0007(7) 0.0045(7) 0.0007(7) S11 0.0132(9) 0.0129(9) 0.0158(9) 0.0003(7) 0.0028(7) -0.0024(7) S12 0.0141(9) 0.0150(9) 0.0181(10) 0.0003(7) 0.0037(7) -0.0019(7) S13 0.0123(9) 0.0153(9) 0.0159(9) 0.0011(7) 0.0030(7) -0.0005(7) S14 0.0129(8) 0.0113(9) 0.0160(9) -0.0012(7) 0.0027(7) -0.0012(7) S15 0.0173(9) 0.0132(9) 0.0185(10) 0.0018(7) 0.0017(8) -0.0027(7) S16 0.0179(10) 0.0182(10) 0.0239(11) -0.0002(8) 0.0096(8) -0.0032(8) C1 0.012(3) 0.021(4) 0.012(4) -0.003(3) -0.002(3) -0.006(3) C2 0.016(4) 0.013(4) 0.023(4) -0.004(3) -0.002(3) -0.002(3) C3 0.019(4) 0.018(4) 0.010(4) -0.003(3) 0.003(3) -0.007(3) C4 0.019(4) 0.017(4) 0.012(4) 0.002(3) -0.002(3) -0.010(3) C5 0.014(4) 0.015(4) 0.022(4) 0.001(3) 0.001(3) -0.004(3) C6 0.012(3) 0.018(4) 0.015(4) 0.003(3) 0.000(3) -0.005(3) C7 0.024(4) 0.011(4) 0.008(3) -0.002(3) 0.001(3) -0.002(3) C8 0.016(4) 0.016(4) 0.019(4) -0.005(3) 0.007(3) -0.004(3) C9 0.032(5) 0.024(5) 0.028(5) 0.007(4) -0.004(4) -0.010(4) C10 0.020(4) 0.016(4) 0.049(6) 0.007(4) 0.004(4) -0.008(3) C11 0.016(4) 0.009(3) 0.014(4) -0.003(3) -0.001(3) -0.005(3) C12 0.018(4) 0.010(4) 0.015(4) -0.002(3) 0.001(3) -0.003(3) C13 0.008(3) 0.015(4) 0.017(4) -0.001(3) -0.003(3) -0.002(3) C14 0.012(3) 0.015(4) 0.016(4) -0.002(3) 0.005(3) -0.004(3) C15 0.019(4) 0.010(3) 0.017(4) -0.003(3) 0.006(3) -0.006(3) C16 0.022(4) 0.015(4) 0.014(4) -0.002(3) 0.002(3) -0.008(3) C17 0.009(3) 0.013(4) 0.020(4) -0.001(3) -0.001(3) -0.001(3) C18 0.011(3) 0.015(4) 0.015(4) -0.001(3) 0.003(3) 0.000(3) C19 0.022(4) 0.026(4) 0.022(4) 0.003(3) -0.005(3) -0.014(4) C20 0.026(4) 0.030(5) 0.014(4) 0.000(3) 0.005(3) -0.017(4) C21 0.032(5) 0.022(4) 0.020(4) -0.007(3) 0.004(4) -0.016(4) C22 0.029(5) 0.016(4) 0.026(5) 0.001(3) 0.008(4) -0.008(3) C23 0.011(3) 0.018(4) 0.016(4) -0.002(3) 0.000(3) -0.001(3) C24 0.015(4) 0.021(4) 0.022(4) -0.005(3) 0.007(3) -0.008(3) O1 0.021(3) 0.024(3) 0.026(3) -0.004(3) -0.003(2) -0.002(2) O2 0.041(4) 0.020(3) 0.036(4) -0.005(3) 0.022(3) -0.013(3) O3 0.016(3) 0.031(3) 0.027(3) -0.007(3) -0.005(2) -0.005(3) O4 0.018(3) 0.023(3) 0.023(3) -0.007(2) 0.007(2) -0.009(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 S1 C1 1.745(8) . yes S1 C3 1.769(8) . yes S2 C1 1.769(8) . yes S2 C4 1.778(8) . yes S3 C5 1.751(8) . yes S3 C2 1.752(8) . yes S4 C6 1.760(8) . yes S4 C2 1.762(8) . yes S5 C3 1.761(8) . yes S5 C7 1.820(8) . yes S6 C4 1.745(8) . yes S6 C8 1.816(8) . yes S7 C5 1.745(8) . yes S7 C9 1.790(10) . yes S8 C6 1.743(8) . yes S8 C10 1.808(8) . yes S9 C11 1.723(8) . yes S9 C13 1.768(8) . yes S10 C11 1.735(7) . yes S10 C14 1.747(8) . yes S11 C12 1.723(7) . yes S11 C15 1.735(8) . yes S12 C16 1.738(8) . yes S12 C12 1.750(8) . yes S13 C13 1.738(8) . yes S13 C17 1.828(8) . yes S14 C14 1.747(8) . yes S14 C18 1.809(8) . yes S15 C15 1.742(8) . yes S15 C19 1.802(9) . yes S16 C16 1.736(8) . yes S16 C20 1.821(9) . yes C1 C2 1.333(11) . yes C3 C4 1.337(11) . yes C5 C6 1.359(11) . yes C7 C21 1.513(11) . yes C7 C8 1.545(10) . yes C8 C22 1.519(12) . yes C9 C10 1.479(12) . yes C11 C12 1.374(10) . yes C13 C14 1.342(10) . yes C15 C16 1.384(11) . yes C17 C18 1.525(10) . yes C17 C24 1.536(11) . yes C18 C23 1.531(11) . yes C19 C20 1.501(12) . yes C21 O1 1.425(10) . yes C22 O2 1.420(10) . yes C23 O3 1.444(9) . yes C24 O4 1.424(10) . yes S8 S10 3.571(3) 2_765 yes S12 S11 3.528(3) 2_765 yes S8 S14 3.571(3) 2_765 yes S6 S16 3.556(3) 2_765 yes S1 S14 3.454(3) 1_465 yes S5 S14 3.579(3) 1_465 yes S4 S15 3.623(3) . yes S8 S15 3.543(3) . yes S1 S10 3.571(3) 2_665 yes S15 S13 3.625(3) 2_665 yes O4 O1 2.915(9) 2_666 yes 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 C1 S1 C3 94.9(4) . . yes C1 S2 C4 94.3(4) . . yes C5 S3 C2 95.6(4) . . yes C6 S4 C2 95.7(4) . . yes C3 S5 C7 100.3(4) . . yes C4 S6 C8 99.9(4) . . yes C5 S7 C9 102.7(4) . . yes C6 S8 C10 100.8(4) . . yes C11 S9 C13 95.4(4) . . yes C11 S10 C14 95.5(4) . . yes C12 S11 C15 96.3(4) . . yes C16 S12 C12 96.3(4) . . yes C13 S13 C17 100.2(4) . . yes C14 S14 C18 100.3(4) . . yes C15 S15 C19 100.7(4) . . yes C16 S16 C20 102.5(4) . . yes C2 C1 S1 122.3(6) . . yes C2 C1 S2 123.3(6) . . yes S1 C1 S2 114.3(4) . . yes C1 C2 S3 122.3(6) . . yes C1 C2 S4 123.2(6) . . yes S3 C2 S4 114.5(5) . . yes C4 C3 S5 129.1(6) . . yes C4 C3 S1 117.3(6) . . yes S5 C3 S1 113.5(4) . . yes C3 C4 S6 128.9(6) . . yes C3 C4 S2 116.9(6) . . yes S6 C4 S2 114.2(4) . . yes C6 C5 S7 128.3(6) . . yes C6 C5 S3 117.7(6) . . yes S7 C5 S3 114.0(4) . . yes C5 C6 S8 128.3(6) . . yes C5 C6 S4 116.3(6) . . yes S8 C6 S4 115.4(4) . . yes C21 C7 C8 117.7(7) . . yes C21 C7 S5 109.5(5) . . yes C8 C7 S5 110.3(5) . . yes C22 C8 C7 112.5(7) . . yes C22 C8 S6 106.7(6) . . yes C7 C8 S6 113.4(6) . . yes C10 C9 S7 116.4(7) . . yes C9 C10 S8 115.4(6) . . yes C12 C11 S9 124.0(6) . . yes C12 C11 S10 120.4(6) . . yes S9 C11 S10 115.5(4) . . yes C11 C12 S11 125.4(6) . . yes C11 C12 S12 120.0(6) . . yes S11 C12 S12 114.7(4) . . yes C14 C13 S13 129.2(6) . . yes C14 C13 S9 116.4(6) . . yes S13 C13 S9 114.2(4) . . yes C13 C14 S14 128.5(6) . . yes C13 C14 S10 117.1(6) . . yes S14 C14 S10 114.4(4) . . yes C16 C15 S11 117.0(6) . . yes C16 C15 S15 127.4(6) . . yes S11 C15 S15 115.6(4) . . yes C15 C16 S16 129.2(6) . . yes C15 C16 S12 115.6(6) . . yes S16 C16 S12 115.2(5) . . yes C18 C17 C24 114.9(7) . . yes C18 C17 S13 115.0(5) . . yes C24 C17 S13 105.9(5) . . yes C17 C18 C23 114.3(6) . . yes C17 C18 S14 110.5(6) . . yes C23 C18 S14 112.9(5) . . yes C20 C19 S15 116.3(6) . . yes C19 C20 S16 113.9(6) . . yes O1 C21 C7 110.1(7) . . yes O2 C22 C8 109.2(7) . . yes O3 C23 C18 108.4(6) . . yes O4 C24 C17 113.5(6) . . yes _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.89 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.144 _refine_diff_density_min -0.681 _refine_diff_density_rms 0.169