# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

 
data_kiran 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C25 H29 N O4 S' 
_chemical_formula_weight          439.56 
 
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' 
 'N'  'N'   0.0061   0.0033 
 '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            '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                    10.812(3) 
_cell_length_b                    11.923(3) 
_cell_length_c                    18.961(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.509(9) 
_cell_angle_gamma                 90.00 
_cell_volume                      2439.7(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     1748
_cell_measurement_theta_min       2.81
_cell_measurement_theta_max       19.17
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.28 
_exptl_crystal_size_min           0.24 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.197 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              936 
_exptl_absorpt_coefficient_mu     0.162 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.932 
_exptl_absorpt_correction_T_max   0.948 
_exptl_absorpt_process_details    multi-scan 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8618 
_diffrn_reflns_av_R_equivalents   0.0684 
_diffrn_reflns_av_sigmaI/netI     0.0485 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.89 
_diffrn_reflns_theta_max          26.31 
_reflns_number_total              4921 
_reflns_number_gt                 3734 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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)+(0.1000P)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     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4921 
_refine_ls_number_parameters      281 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0674 
_refine_ls_R_factor_gt            0.0467 
_refine_ls_wR_factor_ref          0.1433 
_refine_ls_wR_factor_gt           0.1265 
_refine_ls_goodness_of_fit_ref    0.949 
_refine_ls_restrained_S_all       0.949 
_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 
S1 S 0.90850(12) -0.12005(11) 0.35621(6) 0.0937(5) Uani 1 1 d . . . 
O1 O 0.8453(2) -0.0055(2) 0.37805(12) 0.0795(8) Uani 1 1 d . . . 
O2 O 0.8126(3) -0.2009(2) 0.33448(19) 0.1196(12) Uani 1 1 d . . . 
O3 O 0.9960(3) -0.1437(3) 0.41508(15) 0.1372(14) Uani 1 1 d . . . 
O4 O 0.4910(3) 0.3914(2) 0.30696(15) 0.0980(9) Uani 1 1 d . . . 
N1 N 0.5510(2) 0.2029(2) 0.30272(14) 0.0586(8) Uani 1 1 d . . . 
C1 C 0.2933(4) 0.2930(4) 0.4070(2) 0.0833(12) Uani 1 1 d . . . 
H1 H 0.2801 0.3699 0.4035 0.100 Uiso 1 1 calc R . . 
C2 C 0.2216(4) 0.2262(4) 0.4496(2) 0.0865(13) Uani 1 1 d . . . 
H2 H 0.1597 0.2594 0.4745 0.104 Uiso 1 1 calc R . . 
C3 C 0.2412(3) 0.1107(4) 0.45545(19) 0.0821(12) Uani 1 1 d . . . 
H3 H 0.1926 0.0681 0.4842 0.099 Uiso 1 1 calc R . . 
C4 C 0.3343(3) 0.0582(3) 0.41800(19) 0.0719(11) Uani 1 1 d . . . 
H4 H 0.3476 -0.0187 0.4217 0.086 Uiso 1 1 calc R . . 
C5 C 0.4059(3) 0.1243(3) 0.37532(16) 0.0575(9) Uani 1 1 d . . . 
C6 C 0.3852(3) 0.2404(3) 0.37002(18) 0.0628(10) Uani 1 1 d . . . 
C7 C 0.5130(3) 0.0922(3) 0.33145(17) 0.0564(9) Uani 1 1 d . . . 
H7 H 0.4839 0.0426 0.2927 0.068 Uiso 1 1 calc R . . 
C8 C 0.4784(3) 0.2913(3) 0.32342(18) 0.0680(10) Uani 1 1 d . . . 
C9 C 0.6243(3) 0.0373(3) 0.37446(17) 0.0605(9) Uani 1 1 d . . . 
H9A H 0.6409 0.0780 0.4183 0.073 Uiso 1 1 calc R . . 
H9B H 0.6038 -0.0395 0.3860 0.073 Uiso 1 1 calc R . . 
C10 C 0.7397(3) 0.0388(3) 0.33157(17) 0.0624(10) Uani 1 1 d . . . 
H10 H 0.7265 -0.0088 0.2897 0.075 Uiso 1 1 calc R . . 
C11 C 0.7724(3) 0.1582(3) 0.30934(18) 0.0674(10) Uani 1 1 d . . . 
H11A H 0.8460 0.1560 0.2826 0.081 Uiso 1 1 calc R . . 
H11B H 0.7909 0.2033 0.3512 0.081 Uiso 1 1 calc R . . 
C12 C 0.6649(3) 0.2138(3) 0.26365(17) 0.0596(10) Uani 1 1 d . . . 
H12 H 0.6837 0.2940 0.2605 0.071 Uiso 1 1 calc R . . 
C13 C 0.6483(3) 0.1675(3) 0.18648(17) 0.0613(10) Uani 1 1 d . . . 
H13 H 0.6376 0.0860 0.1890 0.074 Uiso 1 1 calc R . . 
C14 C 0.7632(4) 0.1914(4) 0.1452(2) 0.0926(13) Uani 1 1 d . . . 
H14A H 0.8339 0.1534 0.1684 0.111 Uiso 1 1 calc R . . 
H14B H 0.7800 0.2713 0.1468 0.111 Uiso 1 1 calc R . . 
C15 C 0.7494(4) 0.1534(4) 0.0672(2) 0.1018(14) Uani 1 1 d . . . 
H15A H 0.8211 0.1779 0.0430 0.122 Uiso 1 1 calc R . . 
H15B H 0.7463 0.0721 0.0651 0.122 Uiso 1 1 calc R . . 
C16 C 0.6323(6) 0.2015(4) 0.0298(2) 0.1200(18) Uani 1 1 d . . . 
H16A H 0.6405 0.2822 0.0259 0.144 Uiso 1 1 calc R . . 
H16B H 0.6221 0.1707 -0.0175 0.144 Uiso 1 1 calc R . . 
C17 C 0.5187(5) 0.1739(6) 0.0701(2) 0.139(2) Uani 1 1 d . . . 
H17A H 0.5065 0.0933 0.0704 0.167 Uiso 1 1 calc R . . 
H17B H 0.4461 0.2077 0.0462 0.167 Uiso 1 1 calc R . . 
C18 C 0.5326(4) 0.2172(4) 0.1471(2) 0.1101(16) Uani 1 1 d . . . 
H18A H 0.5388 0.2983 0.1469 0.132 Uiso 1 1 calc R . . 
H18B H 0.4597 0.1968 0.1716 0.132 Uiso 1 1 calc R . . 
C19 C 0.9894(3) -0.0818(3) 0.2813(2) 0.0668(10) Uani 1 1 d . . . 
C20 C 1.0825(4) -0.0010(4) 0.2884(2) 0.0832(12) Uani 1 1 d . . . 
H20 H 1.1018 0.0320 0.3321 0.100 Uiso 1 1 calc R . . 
C21 C 1.1468(4) 0.0306(3) 0.2299(2) 0.0872(12) Uani 1 1 d . . . 
H21 H 1.2095 0.0838 0.2354 0.105 Uiso 1 1 calc R . . 
C22 C 1.1190(4) -0.0156(3) 0.1636(2) 0.0790(11) Uani 1 1 d . . . 
C23 C 1.0246(4) -0.0958(4) 0.1569(2) 0.0917(13) Uani 1 1 d . . . 
H23 H 1.0044 -0.1279 0.1130 0.110 Uiso 1 1 calc R . . 
C24 C 0.9597(4) -0.1288(3) 0.2157(2) 0.0848(12) Uani 1 1 d . . . 
H24 H 0.8970 -0.1821 0.2104 0.102 Uiso 1 1 calc R . . 
C25 C 1.1906(5) 0.0203(4) 0.1003(3) 0.1344(19) Uani 1 1 d . . . 
H25A H 1.1458 -0.0024 0.0574 0.202 Uiso 1 1 calc R . . 
H25B H 1.2708 -0.0145 0.1032 0.202 Uiso 1 1 calc R . . 
H25C H 1.2000 0.1004 0.1005 0.202 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 
S1 O3 1.446(3) . ? 
S1 O2 1.457(3) . ? 
S1 O1 1.594(3) . ? 
S1 C19 1.772(4) . ? 
O1 C10 1.495(4) . ? 
O4 C8 1.244(4) . ? 
N1 C8 1.385(4) . ? 
N1 C12 1.481(4) . ? 
N1 C7 1.495(4) . ? 
C1 C6 1.400(5) . ? 
C1 C2 1.401(6) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.396(5) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.413(5) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.397(5) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.405(4) . ? 
C5 C7 1.516(4) . ? 
C6 C8 1.507(5) . ? 
C7 C9 1.556(4) . ? 
C7 H7 0.9800 . ? 
C9 C10 1.531(4) . ? 
C9 H9A 0.9700 . ? 
C9 H9B 0.9700 . ? 
C10 C11 1.532(5) . ? 
C10 H10 0.9800 . ? 
C11 C12 1.555(4) . ? 
C11 H11A 0.9700 . ? 
C11 H11B 0.9700 . ? 
C12 C13 1.564(5) . ? 
C12 H12 0.9800 . ? 
C13 C14 1.534(5) . ? 
C13 C18 1.536(5) . ? 
C13 H13 0.9800 . ? 
C14 C15 1.546(5) . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
C15 C16 1.524(6) . ? 
C15 H15A 0.9700 . ? 
C15 H15B 0.9700 . ? 
C16 C17 1.522(6) . ? 
C16 H16A 0.9700 . ? 
C16 H16B 0.9700 . ? 
C17 C18 1.547(6) . ? 
C17 H17A 0.9700 . ? 
C17 H17B 0.9700 . ? 
C18 H18A 0.9700 . ? 
C18 H18B 0.9700 . ? 
C19 C24 1.385(5) . ? 
C19 C20 1.394(5) . ? 
C20 C21 1.396(5) . ? 
C20 H20 0.9300 . ? 
C21 C22 1.388(5) . ? 
C21 H21 0.9300 . ? 
C22 C23 1.399(5) . ? 
C22 C25 1.529(6) . ? 
C23 C24 1.408(5) . ? 
C23 H23 0.9300 . ? 
C24 H24 0.9300 . ? 
C25 H25A 0.9600 . ? 
C25 H25B 0.9600 . ? 
C25 H25C 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 120.7(2) . . ? 
O3 S1 O1 103.71(18) . . ? 
O2 S1 O1 109.36(16) . . ? 
O3 S1 C19 109.70(18) . . ? 
O2 S1 C19 108.7(2) . . ? 
O1 S1 C19 103.21(16) . . ? 
C10 O1 S1 118.3(2) . . ? 
C8 N1 C12 125.3(3) . . ? 
C8 N1 C7 113.3(3) . . ? 
C12 N1 C7 121.0(3) . . ? 
C6 C1 C2 118.0(4) . . ? 
C6 C1 H1 121.0 . . ? 
C2 C1 H1 121.0 . . ? 
C3 C2 C1 121.3(4) . . ? 
C3 C2 H2 119.3 . . ? 
C1 C2 H2 119.3 . . ? 
C2 C3 C4 120.4(4) . . ? 
C2 C3 H3 119.8 . . ? 
C4 C3 H3 119.8 . . ? 
C5 C4 C3 118.5(4) . . ? 
C5 C4 H4 120.7 . . ? 
C3 C4 H4 120.7 . . ? 
C4 C5 C6 120.4(3) . . ? 
C4 C5 C7 130.1(3) . . ? 
C6 C5 C7 109.4(3) . . ? 
C1 C6 C5 121.3(4) . . ? 
C1 C6 C8 129.4(4) . . ? 
C5 C6 C8 109.2(3) . . ? 
N1 C7 C5 102.3(3) . . ? 
N1 C7 C9 110.0(2) . . ? 
C5 C7 C9 114.3(3) . . ? 
N1 C7 H7 110.0 . . ? 
C5 C7 H7 110.0 . . ? 
C9 C7 H7 110.0 . . ? 
O4 C8 N1 125.9(4) . . ? 
O4 C8 C6 128.4(3) . . ? 
N1 C8 C6 105.7(3) . . ? 
C10 C9 C7 110.2(3) . . ? 
C10 C9 H9A 109.6 . . ? 
C7 C9 H9A 109.6 . . ? 
C10 C9 H9B 109.6 . . ? 
C7 C9 H9B 109.6 . . ? 
H9A C9 H9B 108.1 . . ? 
O1 C10 C9 107.5(2) . . ? 
O1 C10 C11 108.1(3) . . ? 
C9 C10 C11 111.5(3) . . ? 
O1 C10 H10 109.9 . . ? 
C9 C10 H10 109.9 . . ? 
C11 C10 H10 109.9 . . ? 
C10 C11 C12 111.9(3) . . ? 
C10 C11 H11A 109.2 . . ? 
C12 C11 H11A 109.2 . . ? 
C10 C11 H11B 109.2 . . ? 
C12 C11 H11B 109.2 . . ? 
H11A C11 H11B 107.9 . . ? 
N1 C12 C11 107.5(2) . . ? 
N1 C12 C13 112.7(3) . . ? 
C11 C12 C13 114.2(3) . . ? 
N1 C12 H12 107.4 . . ? 
C11 C12 H12 107.4 . . ? 
C13 C12 H12 107.4 . . ? 
C14 C13 C18 109.9(3) . . ? 
C14 C13 C12 111.2(3) . . ? 
C18 C13 C12 111.2(3) . . ? 
C14 C13 H13 108.1 . . ? 
C18 C13 H13 108.1 . . ? 
C12 C13 H13 108.1 . . ? 
C13 C14 C15 113.6(3) . . ? 
C13 C14 H14A 108.9 . . ? 
C15 C14 H14A 108.9 . . ? 
C13 C14 H14B 108.9 . . ? 
C15 C14 H14B 108.9 . . ? 
H14A C14 H14B 107.7 . . ? 
C16 C15 C14 111.3(4) . . ? 
C16 C15 H15A 109.4 . . ? 
C14 C15 H15A 109.4 . . ? 
C16 C15 H15B 109.4 . . ? 
C14 C15 H15B 109.4 . . ? 
H15A C15 H15B 108.0 . . ? 
C17 C16 C15 111.0(4) . . ? 
C17 C16 H16A 109.4 . . ? 
C15 C16 H16A 109.4 . . ? 
C17 C16 H16B 109.4 . . ? 
C15 C16 H16B 109.4 . . ? 
H16A C16 H16B 108.0 . . ? 
C16 C17 C18 111.5(4) . . ? 
C16 C17 H17A 109.3 . . ? 
C18 C17 H17A 109.3 . . ? 
C16 C17 H17B 109.3 . . ? 
C18 C17 H17B 109.3 . . ? 
H17A C17 H17B 108.0 . . ? 
C13 C18 C17 111.1(3) . . ? 
C13 C18 H18A 109.4 . . ? 
C17 C18 H18A 109.4 . . ? 
C13 C18 H18B 109.4 . . ? 
C17 C18 H18B 109.4 . . ? 
H18A C18 H18B 108.0 . . ? 
C24 C19 C20 119.5(4) . . ? 
C24 C19 S1 121.2(3) . . ? 
C20 C19 S1 119.3(3) . . ? 
C19 C20 C21 120.1(3) . . ? 
C19 C20 H20 119.9 . . ? 
C21 C20 H20 119.9 . . ? 
C22 C21 C20 121.5(4) . . ? 
C22 C21 H21 119.3 . . ? 
C20 C21 H21 119.3 . . ? 
C21 C22 C23 118.0(4) . . ? 
C21 C22 C25 120.6(4) . . ? 
C23 C22 C25 121.5(4) . . ? 
C22 C23 C24 121.1(4) . . ? 
C22 C23 H23 119.5 . . ? 
C24 C23 H23 119.5 . . ? 
C19 C24 C23 119.9(4) . . ? 
C19 C24 H24 120.1 . . ? 
C23 C24 H24 120.1 . . ? 
C22 C25 H25A 109.5 . . ? 
C22 C25 H25B 109.5 . . ? 
H25A C25 H25B 109.5 . . ? 
C22 C25 H25C 109.5 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 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 
O3 S1 O1 C10 -174.3(2) . . . . ? 
O2 S1 O1 C10 -44.3(3) . . . . ? 
C19 S1 O1 C10 71.3(3) . . . . ? 
C6 C1 C2 C3 0.3(5) . . . . ? 
C1 C2 C3 C4 -0.2(6) . . . . ? 
C2 C3 C4 C5 0.1(5) . . . . ? 
C3 C4 C5 C6 0.0(5) . . . . ? 
C3 C4 C5 C7 178.0(3) . . . . ? 
C2 C1 C6 C5 -0.2(5) . . . . ? 
C2 C1 C6 C8 -177.2(3) . . . . ? 
C4 C5 C6 C1 0.1(5) . . . . ? 
C7 C5 C6 C1 -178.3(3) . . . . ? 
C4 C5 C6 C8 177.6(3) . . . . ? 
C7 C5 C6 C8 -0.8(4) . . . . ? 
C8 N1 C7 C5 -1.2(3) . . . . ? 
C12 N1 C7 C5 171.9(2) . . . . ? 
C8 N1 C7 C9 -123.0(3) . . . . ? 
C12 N1 C7 C9 50.1(3) . . . . ? 
C4 C5 C7 N1 -177.0(3) . . . . ? 
C6 C5 C7 N1 1.2(3) . . . . ? 
C4 C5 C7 C9 -58.2(4) . . . . ? 
C6 C5 C7 C9 120.0(3) . . . . ? 
C12 N1 C8 O4 7.0(5) . . . . ? 
C7 N1 C8 O4 179.7(3) . . . . ? 
C12 N1 C8 C6 -172.0(3) . . . . ? 
C7 N1 C8 C6 0.8(3) . . . . ? 
C1 C6 C8 O4 -1.7(6) . . . . ? 
C5 C6 C8 O4 -178.9(3) . . . . ? 
C1 C6 C8 N1 177.3(3) . . . . ? 
C5 C6 C8 N1 0.0(4) . . . . ? 
N1 C7 C9 C10 -49.5(3) . . . . ? 
C5 C7 C9 C10 -163.8(3) . . . . ? 
S1 O1 C10 C9 115.6(2) . . . . ? 
S1 O1 C10 C11 -124.0(3) . . . . ? 
C7 C9 C10 O1 175.1(2) . . . . ? 
C7 C9 C10 C11 56.8(3) . . . . ? 
O1 C10 C11 C12 -177.2(2) . . . . ? 
C9 C10 C11 C12 -59.3(4) . . . . ? 
C8 N1 C12 C11 121.8(3) . . . . ? 
C7 N1 C12 C11 -50.4(4) . . . . ? 
C8 N1 C12 C13 -111.5(3) . . . . ? 
C7 N1 C12 C13 76.2(3) . . . . ? 
C10 C11 C12 N1 52.1(3) . . . . ? 
C10 C11 C12 C13 -73.7(4) . . . . ? 
N1 C12 C13 C14 174.0(3) . . . . ? 
C11 C12 C13 C14 -63.0(4) . . . . ? 
N1 C12 C13 C18 51.1(4) . . . . ? 
C11 C12 C13 C18 174.1(3) . . . . ? 
C18 C13 C14 C15 -53.2(5) . . . . ? 
C12 C13 C14 C15 -176.7(4) . . . . ? 
C13 C14 C15 C16 53.0(5) . . . . ? 
C14 C15 C16 C17 -53.8(5) . . . . ? 
C15 C16 C17 C18 56.9(6) . . . . ? 
C14 C13 C18 C17 54.8(5) . . . . ? 
C12 C13 C18 C17 178.3(4) . . . . ? 
C16 C17 C18 C13 -57.8(6) . . . . ? 
O3 S1 C19 C24 132.6(3) . . . . ? 
O2 S1 C19 C24 -1.3(4) . . . . ? 
O1 S1 C19 C24 -117.3(3) . . . . ? 
O3 S1 C19 C20 -49.0(4) . . . . ? 
O2 S1 C19 C20 177.1(3) . . . . ? 
O1 S1 C19 C20 61.0(3) . . . . ? 
C24 C19 C20 C21 -1.3(6) . . . . ? 
S1 C19 C20 C21 -179.7(3) . . . . ? 
C19 C20 C21 C22 1.0(6) . . . . ? 
C20 C21 C22 C23 -0.4(6) . . . . ? 
C20 C21 C22 C25 180.0(4) . . . . ? 
C21 C22 C23 C24 0.0(6) . . . . ? 
C25 C22 C23 C24 179.6(4) . . . . ? 
C20 C19 C24 C23 0.9(6) . . . . ? 
S1 C19 C24 C23 179.2(3) . . . . ? 
C22 C23 C24 C19 -0.2(6) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              26.31 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.132 
_refine_diff_density_min   -0.181 
_refine_diff_density_rms    0.033 
