  
data_170518b 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C26 H24 O3 S' 
_chemical_formula_weight          416.51 
  
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' 
  
_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                    9.8859(8) 
_cell_length_b                    10.2261(9) 
_cell_length_c                    11.9940(10) 
_cell_angle_alpha                 73.3290(10) 
_cell_angle_beta                  84.566(2) 
_cell_angle_gamma                 73.7890(10) 
_cell_volume                      1115.23(16) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     1353 
_cell_measurement_theta_min       2.389 
_cell_measurement_theta_max       22.543 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.48 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.240 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              440 
_exptl_absorpt_coefficient_mu     0.169 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9232 
_exptl_absorpt_correction_T_max   0.9669 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       298(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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5705 
_diffrn_reflns_av_R_equivalents   0.0325 
_diffrn_reflns_av_sigmaI/netI     0.0663 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.39 
_diffrn_reflns_theta_max          25.02 
_reflns_number_total              3884 
_reflns_number_gt                 2331 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0260P)²+0.0000P] where P=(Fo²+2Fc²)/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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3884 
_refine_ls_number_parameters      306 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0873 
_refine_ls_R_factor_gt            0.0491 
_refine_ls_wR_factor_ref          0.1032 
_refine_ls_wR_factor_gt           0.0954 
_refine_ls_goodness_of_fit_ref    1.091 
_refine_ls_restrained_S_all       1.091 
_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 
O1 O 0.8491(2) 0.25969(18) -0.04313(18) 0.0728(6) Uani 1 1 d . . . 
O2 O 0.84873(18) 0.33163(18) 0.44106(15) 0.0650(5) Uani 1 1 d . . . 
O3 O 0.79804(19) 0.56133(17) 0.28737(16) 0.0653(5) Uani 1 1 d . . . 
S1 S 0.77755(7) 0.42208(7) 0.33586(6) 0.0520(2) Uani 1 1 d . . . 
C1 C 0.8434(3) 0.2528(3) 0.0602(3) 0.0530(7) Uani 1 1 d . . . 
C2 C 0.8117(2) 0.3798(2) 0.1117(2) 0.0465(7) Uani 1 1 d . . . 
C3 C 0.8216(2) 0.3254(2) 0.2290(2) 0.0456(6) Uani 1 1 d . . . 
C4 C 0.8545(3) 0.1664(2) 0.2631(2) 0.0492(7) Uani 1 1 d . . . 
C5 C 0.8666(3) 0.1243(3) 0.1606(2) 0.0536(7) Uani 1 1 d . . . 
C6 C 0.8947(3) -0.0166(3) 0.1617(3) 0.0690(9) Uani 1 1 d . . . 
H6 H 0.9033 -0.0429 0.0928 0.083 Uiso 1 1 calc R . . 
C7 C 0.9097(3) -0.1176(3) 0.2694(3) 0.0820(10) Uani 1 1 d . . . 
H7 H 0.9256 -0.2127 0.2729 0.098 Uiso 1 1 calc R . . 
C8 C 0.9010(3) -0.0776(3) 0.3712(3) 0.0784(10) Uani 1 1 d . . . 
H8 H 0.9142 -0.1468 0.4420 0.094 Uiso 1 1 calc R . . 
C9 C 0.8728(3) 0.0656(3) 0.3700(3) 0.0634(8) Uani 1 1 d . . . 
H9 H 0.8667 0.0917 0.4388 0.076 Uiso 1 1 calc R . . 
C10 C 0.7707(3) 0.5257(2) 0.0341(2) 0.0468(7) Uani 1 1 d . . . 
C11 C 0.6632(3) 0.5585(3) -0.0454(2) 0.0567(8) Uani 1 1 d . . . 
H11 H 0.6209 0.4886 -0.0475 0.068 Uiso 1 1 calc R . . 
C12 C 0.6185(3) 0.6915(3) -0.1205(2) 0.0603(8) Uani 1 1 d . . . 
H12 H 0.5449 0.7100 -0.1704 0.072 Uiso 1 1 calc R . . 
C13 C 0.6810(3) 0.8000(3) -0.1238(2) 0.0547(7) Uani 1 1 d . A . 
C14 C 0.7905(3) 0.7643(3) -0.0458(2) 0.0580(8) Uani 1 1 d . . . 
H14 H 0.8356 0.8329 -0.0459 0.070 Uiso 1 1 calc R . . 
C15 C 0.8347(3) 0.6326(3) 0.0313(2) 0.0556(7) Uani 1 1 d . . . 
H15 H 0.9076 0.6145 0.0818 0.067 Uiso 1 1 calc R . . 
C16 C 0.6342(4) 0.9464(3) -0.2110(3) 0.0686(9) Uani 1 1 d . . . 
C17 C 0.4799(7) 0.9993(8) -0.2181(9) 0.122(4) Uani 0.652(12) 1 d P A 1 
H17A H 0.4549 1.0977 -0.2602 0.183 Uiso 0.652(12) 1 calc PR A 1 
H17B H 0.4396 0.9881 -0.1410 0.183 Uiso 0.652(12) 1 calc PR A 1 
H17C H 0.4445 0.9467 -0.2578 0.183 Uiso 0.652(12) 1 calc PR A 1 
C18 C 0.6920(12) 1.0556(7) -0.1806(10) 0.123(5) Uani 0.652(12) 1 d P A 1 
H18A H 0.7931 1.0271 -0.1837 0.184 Uiso 0.652(12) 1 calc PR A 1 
H18B H 0.6609 1.0620 -0.1036 0.184 Uiso 0.652(12) 1 calc PR A 1 
H18C H 0.6585 1.1462 -0.2355 0.184 Uiso 0.652(12) 1 calc PR A 1 
C19 C 0.7004(12) 0.9274(6) -0.3303(6) 0.130(5) Uani 0.652(12) 1 d P A 1 
H19A H 0.6708 1.0151 -0.3896 0.195 Uiso 0.652(12) 1 calc PR A 1 
H19B H 0.6699 0.8553 -0.3495 0.195 Uiso 0.652(12) 1 calc PR A 1 
H19C H 0.8012 0.9001 -0.3255 0.195 Uiso 0.652(12) 1 calc PR A 1 
C17' C 0.7477(18) 1.0160(18) -0.2588(16) 0.118(8) Uani 0.348(12) 1 d P A 2 
H17D H 0.7080 1.1077 -0.3101 0.176 Uiso 0.348(12) 1 calc PR A 2 
H17E H 0.8145 0.9594 -0.3012 0.176 Uiso 0.348(12) 1 calc PR A 2 
H17F H 0.7942 1.0260 -0.1962 0.176 Uiso 0.348(12) 1 calc PR A 2 
C18' C 0.543(2) 0.9513(12) -0.3134(13) 0.109(8) Uani 0.348(12) 1 d P A 2 
H18D H 0.4890 1.0469 -0.3463 0.164 Uiso 0.348(12) 1 calc PR A 2 
H18E H 0.4797 0.8923 -0.2840 0.164 Uiso 0.348(12) 1 calc PR A 2 
H18F H 0.6034 0.9177 -0.3723 0.164 Uiso 0.348(12) 1 calc PR A 2 
C19' C 0.525(2) 1.0482(13) -0.1429(15) 0.139(8) Uani 0.348(12) 1 d P A 2 
H19D H 0.5755 1.0708 -0.0896 0.209 Uiso 0.348(12) 1 calc PR A 2 
H19E H 0.4571 1.0005 -0.1006 0.209 Uiso 0.348(12) 1 calc PR A 2 
H19F H 0.4774 1.1338 -0.1981 0.209 Uiso 0.348(12) 1 calc PR A 2 
C20 C 0.5962(3) 0.4369(2) 0.3549(2) 0.0446(6) Uani 1 1 d . . . 
C21 C 0.5018(3) 0.5449(2) 0.2782(2) 0.0539(7) Uani 1 1 d . . . 
H21 H 0.5340 0.6117 0.2197 0.065 Uiso 1 1 calc R . . 
C22 C 0.3596(3) 0.5518(3) 0.2898(3) 0.0610(8) Uani 1 1 d . . . 
H22 H 0.2969 0.6244 0.2386 0.073 Uiso 1 1 calc R . . 
C23 C 0.3076(3) 0.4532(3) 0.3761(3) 0.0580(8) Uani 1 1 d . . . 
C24 C 0.4031(3) 0.3489(3) 0.4528(3) 0.0640(8) Uani 1 1 d . . . 
H24 H 0.3705 0.2833 0.5122 0.077 Uiso 1 1 calc R . . 
C25 C 0.5465(3) 0.3395(3) 0.4433(2) 0.0558(7) Uani 1 1 d . . . 
H25 H 0.6088 0.2685 0.4958 0.067 Uiso 1 1 calc R . . 
C26 C 0.1526(3) 0.4590(3) 0.3829(3) 0.0907(11) Uani 1 1 d . . . 
H26A H 0.1271 0.4403 0.3149 0.136 Uiso 1 1 calc R . . 
H26B H 0.0982 0.5513 0.3871 0.136 Uiso 1 1 calc R . . 
H26C H 0.1341 0.3892 0.4511 0.136 Uiso 1 1 calc R . . 
  
  
_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 
O1 C1 1.218(3) . ? 
O2 S1 1.4416(16) . ? 
O3 S1 1.4389(17) . ? 
S1 C20 1.755(3) . ? 
S1 C3 1.787(3) . ? 
C1 C5 1.485(3) . ? 
C1 C2 1.537(3) . ? 
C2 C3 1.357(3) . ? 
C2 C10 1.481(3) . ? 
C3 C4 1.505(3) . ? 
C4 C9 1.385(3) . ? 
C4 C5 1.400(3) . ? 
C5 C6 1.385(3) . ? 
C6 C7 1.394(4) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.382(4) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.408(4) . ? 
C8 H8 0.9300 . ? 
C9 H9 0.9300 . ? 
C10 C15 1.399(3) . ? 
C10 C11 1.400(3) . ? 
C11 C12 1.376(3) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.401(3) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.399(3) . ? 
C13 C16 1.535(3) . ? 
C14 C15 1.376(3) . ? 
C14 H14 0.9300 . ? 
C15 H15 0.9300 . ? 
C16 C17 1.471(7) . ? 
C16 C17' 1.478(15) . ? 
C16 C18 1.528(8) . ? 
C16 C19 1.558(7) . ? 
C16 C18' 1.575(11) . ? 
C16 C19' 1.615(15) . ? 
C17 H17A 0.9600 . ? 
C17 H17B 0.9600 . ? 
C17 H17C 0.9600 . ? 
C18 H18A 0.9600 . ? 
C18 H18B 0.9600 . ? 
C18 H18C 0.9600 . ? 
C19 H19A 0.9600 . ? 
C19 H19B 0.9600 . ? 
C19 H19C 0.9600 . ? 
C17' H17D 0.9600 . ? 
C17' H17E 0.9600 . ? 
C17' H17F 0.9600 . ? 
C18' H18D 0.9600 . ? 
C18' H18E 0.9600 . ? 
C18' H18F 0.9600 . ? 
C19' H19D 0.9600 . ? 
C19' H19E 0.9600 . ? 
C19' H19F 0.9600 . ? 
C20 C25 1.388(3) . ? 
C20 C21 1.393(3) . ? 
C21 C22 1.383(3) . ? 
C21 H21 0.9300 . ? 
C22 C23 1.394(4) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.384(3) . ? 
C23 C26 1.512(4) . ? 
C24 C25 1.390(3) . ? 
C24 H24 0.9300 . ? 
C25 H25 0.9300 . ? 
C26 H26A 0.9600 . ? 
C26 H26B 0.9600 . ? 
C26 H26C 0.9600 . ? 
  
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 S1 O2 119.64(10) . . ? 
O3 S1 C20 108.77(11) . . ? 
O2 S1 C20 109.06(12) . . ? 
O3 S1 C3 109.64(11) . . ? 
O2 S1 C3 107.03(11) . . ? 
C20 S1 C3 101.11(11) . . ? 
O1 C1 C5 128.1(2) . . ? 
O1 C1 C2 125.5(2) . . ? 
C5 C1 C2 106.4(2) . . ? 
C3 C2 C10 133.6(2) . . ? 
C3 C2 C1 106.4(2) . . ? 
C10 C2 C1 119.8(2) . . ? 
C2 C3 C4 111.3(2) . . ? 
C2 C3 S1 126.79(18) . . ? 
C4 C3 S1 121.26(19) . . ? 
C9 C4 C5 119.9(2) . . ? 
C9 C4 C3 132.6(2) . . ? 
C5 C4 C3 107.4(2) . . ? 
C6 C5 C4 122.1(3) . . ? 
C6 C5 C1 129.5(3) . . ? 
C4 C5 C1 108.4(2) . . ? 
C5 C6 C7 117.9(3) . . ? 
C5 C6 H6 121.1 . . ? 
C7 C6 H6 121.1 . . ? 
C8 C7 C6 120.6(3) . . ? 
C8 C7 H7 119.7 . . ? 
C6 C7 H7 119.7 . . ? 
C7 C8 C9 121.5(3) . . ? 
C7 C8 H8 119.2 . . ? 
C9 C8 H8 119.2 . . ? 
C4 C9 C8 118.0(3) . . ? 
C4 C9 H9 121.0 . . ? 
C8 C9 H9 121.0 . . ? 
C15 C10 C11 117.2(2) . . ? 
C15 C10 C2 124.9(2) . . ? 
C11 C10 C2 117.9(2) . . ? 
C12 C11 C10 121.7(2) . . ? 
C12 C11 H11 119.2 . . ? 
C10 C11 H11 119.2 . . ? 
C11 C12 C13 121.8(2) . . ? 
C11 C12 H12 119.1 . . ? 
C13 C12 H12 119.1 . . ? 
C14 C13 C12 115.7(2) . . ? 
C14 C13 C16 122.8(2) . . ? 
C12 C13 C16 121.5(2) . . ? 
C15 C14 C13 123.2(2) . . ? 
C15 C14 H14 118.4 . . ? 
C13 C14 H14 118.4 . . ? 
C14 C15 C10 120.4(2) . . ? 
C14 C15 H15 119.8 . . ? 
C10 C15 H15 119.8 . . ? 
C17 C16 C17' 131.6(7) . . ? 
C17 C16 C18 108.6(5) . . ? 
C17' C16 C18 45.3(7) . . ? 
C17 C16 C13 112.2(4) . . ? 
C17' C16 C13 115.5(6) . . ? 
C18 C16 C13 111.8(4) . . ? 
C17 C16 C19 110.8(5) . . ? 
C17' C16 C19 63.2(7) . . ? 
C18 C16 C19 107.7(6) . . ? 
C13 C16 C19 105.6(3) . . ? 
C17 C16 C18' 54.4(6) . . ? 
C17' C16 C18' 109.6(8) . . ? 
C18 C16 C18' 133.9(5) . . ? 
C13 C16 C18' 114.2(4) . . ? 
C19 C16 C18' 57.8(6) . . ? 
C17 C16 C19' 50.1(6) . . ? 
C17' C16 C19' 106.7(8) . . ? 
C18 C16 C19' 64.9(7) . . ? 
C13 C16 C19' 107.1(5) . . ? 
C19 C16 C19' 146.8(5) . . ? 
C18' C16 C19' 102.5(8) . . ? 
C16 C17 H17A 109.5 . . ? 
C16 C17 H17B 109.5 . . ? 
C16 C17 H17C 109.5 . . ? 
C16 C18 H18A 109.5 . . ? 
C16 C18 H18B 109.5 . . ? 
C16 C18 H18C 109.5 . . ? 
C16 C19 H19A 109.5 . . ? 
C16 C19 H19B 109.5 . . ? 
C16 C19 H19C 109.5 . . ? 
C16 C17' H17D 109.5 . . ? 
C16 C17' H17E 109.5 . . ? 
H17D C17' H17E 109.5 . . ? 
C16 C17' H17F 109.5 . . ? 
H17D C17' H17F 109.5 . . ? 
H17E C17' H17F 109.5 . . ? 
C16 C18' H18D 109.5 . . ? 
C16 C18' H18E 109.5 . . ? 
H18D C18' H18E 109.5 . . ? 
C16 C18' H18F 109.5 . . ? 
H18D C18' H18F 109.5 . . ? 
H18E C18' H18F 109.5 . . ? 
C16 C19' H19D 109.5 . . ? 
C16 C19' H19E 109.5 . . ? 
H19D C19' H19E 109.5 . . ? 
C16 C19' H19F 109.5 . . ? 
H19D C19' H19F 109.5 . . ? 
H19E C19' H19F 109.5 . . ? 
C25 C20 C21 119.8(2) . . ? 
C25 C20 S1 120.59(19) . . ? 
C21 C20 S1 119.6(2) . . ? 
C22 C21 C20 119.4(3) . . ? 
C22 C21 H21 120.3 . . ? 
C20 C21 H21 120.3 . . ? 
C21 C22 C23 121.8(2) . . ? 
C21 C22 H22 119.1 . . ? 
C23 C22 H22 119.1 . . ? 
C24 C23 C22 117.6(3) . . ? 
C24 C23 C26 121.7(3) . . ? 
C22 C23 C26 120.7(3) . . ? 
C23 C24 C25 121.7(3) . . ? 
C23 C24 H24 119.1 . . ? 
C25 C24 H24 119.1 . . ? 
C20 C25 C24 119.6(2) . . ? 
C20 C25 H25 120.2 . . ? 
C24 C25 H25 120.2 . . ? 
C23 C26 H26A 109.5 . . ? 
C23 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C23 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O1 C1 C2 C3 -177.3(3) . . . . ? 
C5 C1 C2 C3 1.9(3) . . . . ? 
O1 C1 C2 C10 6.3(4) . . . . ? 
C5 C1 C2 C10 -174.5(2) . . . . ? 
C10 C2 C3 C4 174.0(2) . . . . ? 
C1 C2 C3 C4 -1.7(3) . . . . ? 
C10 C2 C3 S1 2.9(4) . . . . ? 
C1 C2 C3 S1 -172.80(17) . . . . ? 
O3 S1 C3 C2 -29.1(2) . . . . ? 
O2 S1 C3 C2 -160.3(2) . . . . ? 
C20 S1 C3 C2 85.6(2) . . . . ? 
O3 S1 C3 C4 160.57(18) . . . . ? 
O2 S1 C3 C4 29.4(2) . . . . ? 
C20 S1 C3 C4 -84.7(2) . . . . ? 
C2 C3 C4 C9 -179.2(3) . . . . ? 
S1 C3 C4 C9 -7.5(4) . . . . ? 
C2 C3 C4 C5 0.8(3) . . . . ? 
S1 C3 C4 C5 172.51(17) . . . . ? 
C9 C4 C5 C6 0.9(4) . . . . ? 
C3 C4 C5 C6 -179.1(2) . . . . ? 
C9 C4 C5 C1 -179.5(2) . . . . ? 
C3 C4 C5 C1 0.5(3) . . . . ? 
O1 C1 C5 C6 -2.7(5) . . . . ? 
C2 C1 C5 C6 178.1(3) . . . . ? 
O1 C1 C5 C4 177.8(3) . . . . ? 
C2 C1 C5 C4 -1.4(3) . . . . ? 
C4 C5 C6 C7 0.6(4) . . . . ? 
C1 C5 C6 C7 -178.8(3) . . . . ? 
C5 C6 C7 C8 -2.0(5) . . . . ? 
C6 C7 C8 C9 1.9(5) . . . . ? 
C5 C4 C9 C8 -1.1(4) . . . . ? 
C3 C4 C9 C8 179.0(3) . . . . ? 
C7 C8 C9 C4 -0.4(4) . . . . ? 
C3 C2 C10 C15 56.8(4) . . . . ? 
C1 C2 C10 C15 -128.0(3) . . . . ? 
C3 C2 C10 C11 -125.5(3) . . . . ? 
C1 C2 C10 C11 49.7(3) . . . . ? 
C15 C10 C11 C12 -2.2(4) . . . . ? 
C2 C10 C11 C12 179.9(2) . . . . ? 
C10 C11 C12 C13 1.9(4) . . . . ? 
C11 C12 C13 C14 -0.3(4) . . . . ? 
C11 C12 C13 C16 177.7(3) . . . . ? 
C12 C13 C14 C15 -0.9(4) . . . . ? 
C16 C13 C14 C15 -178.9(3) . . . . ? 
C13 C14 C15 C10 0.5(4) . . . . ? 
C11 C10 C15 C14 1.0(4) . . . . ? 
C2 C10 C15 C14 178.8(3) . . . . ? 
C14 C13 C16 C17 -137.4(6) . . . . ? 
C12 C13 C16 C17 44.7(7) . . . . ? 
C14 C13 C16 C17' 34.5(11) . . . . ? 
C12 C13 C16 C17' -143.4(10) . . . . ? 
C14 C13 C16 C18 -15.1(7) . . . . ? 
C12 C13 C16 C18 167.0(6) . . . . ? 
C14 C13 C16 C19 101.8(6) . . . . ? 
C12 C13 C16 C19 -76.1(6) . . . . ? 
C14 C13 C16 C18' 163.0(9) . . . . ? 
C12 C13 C16 C18' -14.9(10) . . . . ? 
C14 C13 C16 C19' -84.2(10) . . . . ? 
C12 C13 C16 C19' 97.9(10) . . . . ? 
O3 S1 C20 C25 -150.2(2) . . . . ? 
O2 S1 C20 C25 -18.1(2) . . . . ? 
C3 S1 C20 C25 94.4(2) . . . . ? 
O3 S1 C20 C21 31.9(2) . . . . ? 
O2 S1 C20 C21 163.94(18) . . . . ? 
C3 S1 C20 C21 -83.5(2) . . . . ? 
C25 C20 C21 C22 -1.3(4) . . . . ? 
S1 C20 C21 C22 176.65(19) . . . . ? 
C20 C21 C22 C23 -0.3(4) . . . . ? 
C21 C22 C23 C24 1.7(4) . . . . ? 
C21 C22 C23 C26 -176.9(2) . . . . ? 
C22 C23 C24 C25 -1.6(4) . . . . ? 
C26 C23 C24 C25 177.0(2) . . . . ? 
C21 C20 C25 C24 1.4(4) . . . . ? 
S1 C20 C25 C24 -176.50(19) . . . . ? 
C23 C24 C25 C20 0.0(4) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.985 
_diffrn_reflns_theta_full              25.02 
_diffrn_measured_fraction_theta_full   0.985 
_refine_diff_density_max    0.250 
_refine_diff_density_min   -0.265 
_refine_diff_density_rms    0.038 
