_publ_section_references
;
Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C.,
Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999).
SIR97, J. Appl. Cryst. 32, 115-119.

Bruker (2009). SAINT V7.68A, Bruker AXS, Inc., Madison, WI, USA.

Bruker (2010). APEX2 V2010.3-0, Bruker AXS, Inc., Madison, WI, USA.

Sheldrick, G. M. (2008). SADABS V2008/1, University of G\"ottingen, Germany.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
 
data_ubsc08 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ubsc08 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C28 H31 N O2 S' 
_chemical_formula_sum             'C28 H31 N O2 S' 
_chemical_formula_weight          445.60 
  
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            triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    7.6712(14) 
_cell_length_b                    11.748(2) 
_cell_length_c                    13.199(3) 
_cell_angle_alpha                 73.558(4) 
_cell_angle_beta                  88.293(4) 
_cell_angle_gamma                 81.609(4) 
_cell_volume                      1128.6(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100.0(1) 
_cell_measurement_reflns_used     4026 
_cell_measurement_theta_min       2.68 
_cell_measurement_theta_max       35.07 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.24 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.311 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              476 
_exptl_absorpt_coefficient_mu     0.170 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9540 
_exptl_absorpt_correction_T_max   0.9799 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2008)' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       100.0(1) 
_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 SMART APEX II CCD Platform' 
_diffrn_measurement_method        'area detector, \w scans per \f' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             32766 
_diffrn_reflns_av_R_equivalents   0.0590 
_diffrn_reflns_av_sigmaI/netI     0.0721 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.83 
_diffrn_reflns_theta_max          36.32 
_reflns_number_total              10782 
_reflns_number_gt                 6782 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'APEX2 (Bruker, 2010)' 
_computing_cell_refinement        'SAINT (Bruker, 2009)' 
_computing_data_reduction         'SAINT (Bruker, 2009)' 
_computing_structure_solution     'SIR97 (Altomare et al., 1999)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)' 
_computing_publication_material   'SHELXTL (Sheldrick, 2008)' 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     refall 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          10782 
_refine_ls_number_parameters      413 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0939 
_refine_ls_R_factor_gt            0.0540 
_refine_ls_wR_factor_ref          0.1498 
_refine_ls_wR_factor_gt           0.1291 
_refine_ls_goodness_of_fit_ref    1.035 
_refine_ls_restrained_S_all       1.035 
_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 
S1 S 0.75334(4) 0.70717(3) 0.13110(3) 0.02120(8) Uani 1 1 d . . . 
O1 O 0.76006(14) 0.79283(9) 0.02995(8) 0.0271(2) Uani 1 1 d . . . 
O2 O 0.90990(13) 0.63159(9) 0.17908(9) 0.0292(2) Uani 1 1 d . . . 
N1 N 0.67586(13) 0.78230(9) 0.21382(8) 0.01778(19) Uani 1 1 d . . . 
C1 C 0.40881(15) 0.86551(10) 0.28437(9) 0.0153(2) Uani 1 1 d . . . 
C2 C 0.54052(15) 0.79245(11) 0.37307(10) 0.0168(2) Uani 1 1 d . . . 
H2A H 0.613(2) 0.8437(15) 0.3958(13) 0.025(4) Uiso 1 1 d . . . 
H2B H 0.483(2) 0.7453(15) 0.4345(13) 0.023(4) Uiso 1 1 d . . . 
C3 C 0.66696(16) 0.71068(11) 0.32516(10) 0.0179(2) Uani 1 1 d . . . 
H3A H 0.6192(19) 0.6351(14) 0.3327(12) 0.017(4) Uiso 1 1 d . . . 
H3B H 0.783(2) 0.6908(14) 0.3607(12) 0.024(4) Uiso 1 1 d . . . 
C4 C 0.51560(15) 0.87306(11) 0.18109(9) 0.0163(2) Uani 1 1 d . . . 
H4 H 0.446(2) 0.8486(14) 0.1329(12) 0.021(4) Uiso 1 1 d . . . 
C5 C 0.35191(15) 0.99239(11) 0.29733(10) 0.0170(2) Uani 1 1 d . . . 
H5A H 0.2913(19) 0.9874(13) 0.3656(11) 0.013(3) Uiso 1 1 d . . . 
H5B H 0.2635(19) 1.0368(13) 0.2420(12) 0.015(4) Uiso 1 1 d . . . 
C6 C 0.50901(15) 1.05781(10) 0.28961(9) 0.0165(2) Uani 1 1 d . . . 
C7 C 0.54964(16) 1.11127(11) 0.36591(10) 0.0182(2) Uani 1 1 d . . . 
H7 H 0.477(2) 1.1057(14) 0.4265(12) 0.018(4) Uiso 1 1 d . . . 
C8 C 0.70094(17) 1.16617(11) 0.35607(11) 0.0204(2) Uani 1 1 d . . . 
H8 H 0.728(2) 1.2055(15) 0.4093(13) 0.026(4) Uiso 1 1 d . . . 
C9 C 0.81079(17) 1.16679(11) 0.27046(11) 0.0214(2) Uani 1 1 d . . . 
H9 H 0.920(2) 1.2065(14) 0.2619(13) 0.025(4) Uiso 1 1 d . . . 
C10 C 0.77405(16) 1.11216(11) 0.19365(10) 0.0194(2) Uani 1 1 d . . . 
C11 C 0.62052(16) 1.05811(10) 0.20409(10) 0.0169(2) Uani 1 1 d . . . 
C12 C 0.56508(18) 0.99742(11) 0.12668(10) 0.0195(2) Uani 1 1 d . . . 
H12A H 0.461(2) 1.0485(14) 0.0831(13) 0.024(4) Uiso 1 1 d . . . 
H12B H 0.657(2) 0.9881(16) 0.0757(14) 0.030(4) Uiso 1 1 d . . . 
C13 C 0.24763(15) 0.80073(11) 0.27929(10) 0.0169(2) Uani 1 1 d . . . 
H13A H 0.287(2) 0.7291(15) 0.2584(13) 0.024(4) Uiso 1 1 d . . . 
H13B H 0.173(2) 0.8546(14) 0.2170(12) 0.021(4) Uiso 1 1 d . . . 
C14 C 0.14058(15) 0.77049(11) 0.37859(10) 0.0168(2) Uani 1 1 d . . . 
C15 C 0.01992(16) 0.85971(12) 0.40254(11) 0.0198(2) Uani 1 1 d . . . 
H15 H 0.003(2) 0.9381(15) 0.3526(13) 0.026(4) Uiso 1 1 d . . . 
C16 C -0.07955(16) 0.83716(13) 0.49357(11) 0.0235(3) Uani 1 1 d . . . 
H16 H -0.161(2) 0.9003(16) 0.5069(13) 0.029(4) Uiso 1 1 d . . . 
C17 C -0.06173(18) 0.72229(14) 0.56226(11) 0.0257(3) Uani 1 1 d . . . 
H17 H -0.133(2) 0.7051(16) 0.6253(14) 0.035(5) Uiso 1 1 d . . . 
C18 C 0.05486(17) 0.63199(13) 0.53873(11) 0.0222(2) Uani 1 1 d . . . 
H18 H 0.068(2) 0.5512(14) 0.5856(12) 0.020(4) Uiso 1 1 d . . . 
C19 C 0.15661(15) 0.65365(11) 0.44722(10) 0.0195(2) Uani 1 1 d . . . 
C20 C 0.27394(18) 0.55051(13) 0.42289(13) 0.0256(3) Uani 1 1 d . . . 
H20A H 0.238(2) 0.5415(16) 0.3533(15) 0.034(5) Uiso 1 1 d . . . 
H20B H 0.396(3) 0.5607(17) 0.4190(15) 0.039(5) Uiso 1 1 d . . . 
H20C H 0.261(2) 0.4764(16) 0.4761(13) 0.027(4) Uiso 1 1 d . . . 
C21 C 0.90071(18) 1.10959(14) 0.10477(12) 0.0253(3) Uani 1 1 d . . . 
H21A H 0.953(2) 1.0244(17) 0.1060(15) 0.041(5) Uiso 1 1 d . . . 
H21B H 1.000(3) 1.1524(18) 0.1126(16) 0.045(5) Uiso 1 1 d . . . 
H21C H 0.843(2) 1.1474(15) 0.0353(14) 0.026(4) Uiso 1 1 d . . . 
C22 C 0.59526(17) 0.61479(12) 0.12322(10) 0.0206(2) Uani 1 1 d . . . 
C23 C 0.45680(18) 0.65884(12) 0.05007(10) 0.0217(2) Uani 1 1 d . . . 
H23 H 0.454(2) 0.7370(16) -0.0006(13) 0.027(4) Uiso 1 1 d . . . 
C24 C 0.32316(18) 0.59069(12) 0.05091(11) 0.0221(2) Uani 1 1 d . . . 
H24 H 0.230(2) 0.6261(15) -0.0034(13) 0.025(4) Uiso 1 1 d . . . 
C25 C 0.32566(17) 0.47816(12) 0.12314(11) 0.0218(2) Uani 1 1 d . . . 
C26 C 0.46773(18) 0.43444(12) 0.19338(11) 0.0232(3) Uani 1 1 d . . . 
H26 H 0.472(2) 0.3539(16) 0.2398(14) 0.029(4) Uiso 1 1 d . . . 
C27 C 0.60200(18) 0.50128(12) 0.19458(11) 0.0225(2) Uani 1 1 d . . . 
H27 H 0.699(2) 0.4702(15) 0.2431(13) 0.027(4) Uiso 1 1 d . . . 
C28 C 0.1796(2) 0.40525(14) 0.12473(13) 0.0275(3) Uani 1 1 d . . . 
H28A H 0.131(3) 0.4197(18) 0.0528(17) 0.045(5) Uiso 1 1 d . . . 
H28B H 0.080(3) 0.4297(18) 0.1665(17) 0.050(6) Uiso 1 1 d . . . 
H28C H 0.219(3) 0.3169(18) 0.1510(15) 0.044(5) Uiso 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 
S1 0.01978(14) 0.02055(15) 0.02476(16) -0.00949(12) 0.00681(11) -0.00283(11) 
O1 0.0324(5) 0.0268(5) 0.0243(5) -0.0100(4) 0.0127(4) -0.0079(4) 
O2 0.0193(4) 0.0285(5) 0.0410(6) -0.0147(5) 0.0042(4) 0.0022(4) 
N1 0.0177(4) 0.0167(5) 0.0187(5) -0.0056(4) 0.0030(4) -0.0014(4) 
C1 0.0159(5) 0.0150(5) 0.0161(5) -0.0057(4) 0.0012(4) -0.0029(4) 
C2 0.0159(5) 0.0173(5) 0.0174(5) -0.0049(4) 0.0006(4) -0.0027(4) 
C3 0.0171(5) 0.0165(5) 0.0194(5) -0.0040(4) 0.0005(4) -0.0020(4) 
C4 0.0176(5) 0.0162(5) 0.0156(5) -0.0049(4) 0.0004(4) -0.0029(4) 
C5 0.0159(5) 0.0161(5) 0.0199(5) -0.0063(4) 0.0010(4) -0.0025(4) 
C6 0.0178(5) 0.0136(5) 0.0182(5) -0.0042(4) 0.0007(4) -0.0031(4) 
C7 0.0208(5) 0.0151(5) 0.0191(5) -0.0053(4) 0.0015(4) -0.0029(4) 
C8 0.0220(5) 0.0159(5) 0.0242(6) -0.0063(5) -0.0015(4) -0.0042(4) 
C9 0.0195(5) 0.0163(5) 0.0278(6) -0.0038(5) 0.0010(5) -0.0055(4) 
C10 0.0196(5) 0.0151(5) 0.0213(6) -0.0020(4) 0.0025(4) -0.0028(4) 
C11 0.0199(5) 0.0126(5) 0.0173(5) -0.0026(4) 0.0014(4) -0.0025(4) 
C12 0.0258(6) 0.0169(5) 0.0160(5) -0.0043(4) 0.0025(4) -0.0046(4) 
C13 0.0167(5) 0.0164(5) 0.0190(5) -0.0064(4) -0.0001(4) -0.0038(4) 
C14 0.0138(4) 0.0180(5) 0.0200(5) -0.0070(4) -0.0008(4) -0.0037(4) 
C15 0.0156(5) 0.0201(6) 0.0253(6) -0.0086(5) -0.0011(4) -0.0029(4) 
C16 0.0155(5) 0.0300(7) 0.0306(7) -0.0168(6) 0.0031(5) -0.0053(5) 
C17 0.0213(6) 0.0378(8) 0.0232(6) -0.0128(6) 0.0041(5) -0.0131(5) 
C18 0.0202(5) 0.0253(6) 0.0216(6) -0.0044(5) -0.0001(4) -0.0094(5) 
C19 0.0158(5) 0.0204(6) 0.0234(6) -0.0062(5) -0.0004(4) -0.0062(4) 
C20 0.0219(6) 0.0175(6) 0.0358(8) -0.0042(6) 0.0038(5) -0.0056(5) 
C21 0.0226(6) 0.0256(7) 0.0257(7) -0.0036(5) 0.0051(5) -0.0044(5) 
C22 0.0237(6) 0.0184(6) 0.0207(6) -0.0082(5) 0.0043(4) -0.0015(4) 
C23 0.0280(6) 0.0176(6) 0.0195(6) -0.0066(5) 0.0023(5) -0.0006(5) 
C24 0.0257(6) 0.0195(6) 0.0221(6) -0.0089(5) -0.0004(5) 0.0000(5) 
C25 0.0244(6) 0.0190(6) 0.0241(6) -0.0108(5) 0.0043(5) -0.0013(5) 
C26 0.0294(6) 0.0158(6) 0.0240(6) -0.0056(5) 0.0023(5) -0.0024(5) 
C27 0.0253(6) 0.0194(6) 0.0223(6) -0.0071(5) -0.0010(5) 0.0009(5) 
C28 0.0281(7) 0.0238(7) 0.0335(8) -0.0125(6) 0.0047(6) -0.0049(5) 
  
_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 O2 1.4309(11) . ? 
S1 O1 1.4312(11) . ? 
S1 N1 1.6364(11) . ? 
S1 C22 1.7649(14) . ? 
N1 C3 1.4776(16) . ? 
N1 C4 1.4911(16) . ? 
C1 C2 1.5416(16) . ? 
C1 C5 1.5466(17) . ? 
C1 C13 1.5560(16) . ? 
C1 C4 1.5568(17) . ? 
C2 C3 1.5162(17) . ? 
C2 H2A 0.987(17) . ? 
C2 H2B 0.978(16) . ? 
C3 H3A 0.988(15) . ? 
C3 H3B 0.986(16) . ? 
C4 C12 1.5317(17) . ? 
C4 H4 0.968(16) . ? 
C5 C6 1.5073(17) . ? 
C5 H5A 0.992(15) . ? 
C5 H5B 0.988(14) . ? 
C6 C7 1.3928(17) . ? 
C6 C11 1.3953(17) . ? 
C7 C8 1.3936(17) . ? 
C7 H7 0.952(16) . ? 
C8 C9 1.3883(19) . ? 
C8 H8 0.986(17) . ? 
C9 C10 1.3990(19) . ? 
C9 H9 1.005(16) . ? 
C10 C11 1.4030(17) . ? 
C10 C21 1.5049(19) . ? 
C11 C12 1.5032(17) . ? 
C12 H12A 1.012(16) . ? 
C12 H12B 0.975(18) . ? 
C13 C14 1.5086(17) . ? 
C13 H13A 0.963(17) . ? 
C13 H13B 1.016(15) . ? 
C14 C15 1.3937(17) . ? 
C14 C19 1.4048(18) . ? 
C15 C16 1.3857(19) . ? 
C15 H15 0.963(17) . ? 
C16 C17 1.387(2) . ? 
C16 H16 0.951(18) . ? 
C17 C18 1.384(2) . ? 
C17 H17 0.969(19) . ? 
C18 C19 1.4002(19) . ? 
C18 H18 0.968(16) . ? 
C19 C20 1.5055(19) . ? 
C20 H20A 1.004(19) . ? 
C20 H20B 0.956(19) . ? 
C20 H20C 0.968(17) . ? 
C21 H21A 1.019(19) . ? 
C21 H21B 1.00(2) . ? 
C21 H21C 0.986(17) . ? 
C22 C27 1.3928(19) . ? 
C22 C23 1.3950(19) . ? 
C23 C24 1.3878(19) . ? 
C23 H23 0.968(17) . ? 
C24 C25 1.3918(19) . ? 
C24 H24 0.988(16) . ? 
C25 C26 1.3923(19) . ? 
C25 C28 1.503(2) . ? 
C26 C27 1.3863(19) . ? 
C26 H26 0.967(17) . ? 
C27 H27 0.956(17) . ? 
C28 H28A 0.99(2) . ? 
C28 H28B 0.99(2) . ? 
C28 H28C 1.00(2) . ? 
  
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 S1 O1 120.47(6) . . ? 
O2 S1 N1 106.44(6) . . ? 
O1 S1 N1 106.82(6) . . ? 
O2 S1 C22 108.15(6) . . ? 
O1 S1 C22 107.83(6) . . ? 
N1 S1 C22 106.32(6) . . ? 
C3 N1 C4 111.69(9) . . ? 
C3 N1 S1 115.62(8) . . ? 
C4 N1 S1 117.82(8) . . ? 
C2 C1 C5 109.69(9) . . ? 
C2 C1 C13 112.38(10) . . ? 
C5 C1 C13 111.89(9) . . ? 
C2 C1 C4 104.13(9) . . ? 
C5 C1 C4 110.29(10) . . ? 
C13 C1 C4 108.17(9) . . ? 
C3 C2 C1 106.18(10) . . ? 
C3 C2 H2A 105.9(10) . . ? 
C1 C2 H2A 112.1(9) . . ? 
C3 C2 H2B 110.3(10) . . ? 
C1 C2 H2B 112.6(9) . . ? 
H2A C2 H2B 109.4(13) . . ? 
N1 C3 C2 102.95(10) . . ? 
N1 C3 H3A 112.7(9) . . ? 
C2 C3 H3A 109.6(9) . . ? 
N1 C3 H3B 112.1(9) . . ? 
C2 C3 H3B 111.4(10) . . ? 
H3A C3 H3B 108.1(12) . . ? 
N1 C4 C12 111.16(10) . . ? 
N1 C4 C1 104.85(9) . . ? 
C12 C4 C1 114.38(10) . . ? 
N1 C4 H4 108.7(9) . . ? 
C12 C4 H4 109.5(9) . . ? 
C1 C4 H4 108.0(10) . . ? 
C6 C5 C1 110.52(9) . . ? 
C6 C5 H5A 110.6(8) . . ? 
C1 C5 H5A 110.5(8) . . ? 
C6 C5 H5B 110.6(9) . . ? 
C1 C5 H5B 108.7(9) . . ? 
H5A C5 H5B 105.7(12) . . ? 
C7 C6 C11 120.07(11) . . ? 
C7 C6 C5 122.80(11) . . ? 
C11 C6 C5 117.05(10) . . ? 
C6 C7 C8 119.85(12) . . ? 
C6 C7 H7 119.5(9) . . ? 
C8 C7 H7 120.5(9) . . ? 
C9 C8 C7 119.79(12) . . ? 
C9 C8 H8 120.4(10) . . ? 
C7 C8 H8 119.9(10) . . ? 
C8 C9 C10 121.38(12) . . ? 
C8 C9 H9 120.8(10) . . ? 
C10 C9 H9 117.8(10) . . ? 
C9 C10 C11 118.21(12) . . ? 
C9 C10 C21 119.83(12) . . ? 
C11 C10 C21 121.94(12) . . ? 
C6 C11 C10 120.69(11) . . ? 
C6 C11 C12 115.79(11) . . ? 
C10 C11 C12 123.52(11) . . ? 
C11 C12 C4 112.46(10) . . ? 
C11 C12 H12A 110.0(9) . . ? 
C4 C12 H12A 108.8(9) . . ? 
C11 C12 H12B 112.2(10) . . ? 
C4 C12 H12B 107.8(10) . . ? 
H12A C12 H12B 105.3(14) . . ? 
C14 C13 C1 116.05(10) . . ? 
C14 C13 H13A 109.7(10) . . ? 
C1 C13 H13A 109.2(10) . . ? 
C14 C13 H13B 111.6(9) . . ? 
C1 C13 H13B 105.7(9) . . ? 
H13A C13 H13B 103.9(13) . . ? 
C15 C14 C19 118.69(12) . . ? 
C15 C14 C13 119.57(11) . . ? 
C19 C14 C13 121.73(11) . . ? 
C16 C15 C14 121.88(13) . . ? 
C16 C15 H15 119.7(10) . . ? 
C14 C15 H15 118.3(10) . . ? 
C15 C16 C17 119.45(13) . . ? 
C15 C16 H16 119.4(11) . . ? 
C17 C16 H16 121.1(11) . . ? 
C18 C17 C16 119.49(13) . . ? 
C18 C17 H17 120.4(11) . . ? 
C16 C17 H17 120.1(11) . . ? 
C17 C18 C19 121.64(13) . . ? 
C17 C18 H18 120.5(10) . . ? 
C19 C18 H18 117.8(10) . . ? 
C18 C19 C14 118.81(12) . . ? 
C18 C19 C20 119.21(12) . . ? 
C14 C19 C20 121.92(12) . . ? 
C19 C20 H20A 109.8(10) . . ? 
C19 C20 H20B 112.8(12) . . ? 
H20A C20 H20B 108.0(16) . . ? 
C19 C20 H20C 110.1(10) . . ? 
H20A C20 H20C 107.1(14) . . ? 
H20B C20 H20C 108.8(15) . . ? 
C10 C21 H21A 112.2(11) . . ? 
C10 C21 H21B 108.8(12) . . ? 
H21A C21 H21B 107.2(15) . . ? 
C10 C21 H21C 111.6(10) . . ? 
H21A C21 H21C 107.2(15) . . ? 
H21B C21 H21C 109.8(15) . . ? 
C27 C22 C23 120.05(12) . . ? 
C27 C22 S1 120.03(10) . . ? 
C23 C22 S1 119.78(10) . . ? 
C24 C23 C22 119.72(12) . . ? 
C24 C23 H23 120.3(10) . . ? 
C22 C23 H23 119.9(10) . . ? 
C23 C24 C25 121.03(12) . . ? 
C23 C24 H24 116.0(10) . . ? 
C25 C24 H24 122.9(10) . . ? 
C24 C25 C26 118.28(12) . . ? 
C24 C25 C28 120.89(12) . . ? 
C26 C25 C28 120.83(13) . . ? 
C27 C26 C25 121.70(13) . . ? 
C27 C26 H26 120.8(10) . . ? 
C25 C26 H26 117.5(10) . . ? 
C26 C27 C22 119.17(12) . . ? 
C26 C27 H27 120.9(10) . . ? 
C22 C27 H27 119.9(10) . . ? 
C25 C28 H28A 111.1(12) . . ? 
C25 C28 H28B 110.6(12) . . ? 
H28A C28 H28B 105.4(16) . . ? 
C25 C28 H28C 113.1(11) . . ? 
H28A C28 H28C 105.9(16) . . ? 
H28B C28 H28C 110.5(16) . . ? 
  
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 
O2 S1 N1 C3 -47.00(10) . . . . ? 
O1 S1 N1 C3 -176.90(9) . . . . ? 
C22 S1 N1 C3 68.14(10) . . . . ? 
O2 S1 N1 C4 177.24(9) . . . . ? 
O1 S1 N1 C4 47.33(10) . . . . ? 
C22 S1 N1 C4 -67.62(10) . . . . ? 
C5 C1 C2 C3 -146.66(10) . . . . ? 
C13 C1 C2 C3 88.20(11) . . . . ? 
C4 C1 C2 C3 -28.63(12) . . . . ? 
C4 N1 C3 C2 -24.00(12) . . . . ? 
S1 N1 C3 C2 -162.39(8) . . . . ? 
C1 C2 C3 N1 32.09(12) . . . . ? 
C3 N1 C4 C12 130.47(10) . . . . ? 
S1 N1 C4 C12 -92.14(11) . . . . ? 
C3 N1 C4 C1 6.37(12) . . . . ? 
S1 N1 C4 C1 143.77(8) . . . . ? 
C2 C1 C4 N1 13.72(11) . . . . ? 
C5 C1 C4 N1 131.33(10) . . . . ? 
C13 C1 C4 N1 -106.01(10) . . . . ? 
C2 C1 C4 C12 -108.30(11) . . . . ? 
C5 C1 C4 C12 9.31(13) . . . . ? 
C13 C1 C4 C12 131.98(11) . . . . ? 
C2 C1 C5 C6 60.99(13) . . . . ? 
C13 C1 C5 C6 -173.59(10) . . . . ? 
C4 C1 C5 C6 -53.14(13) . . . . ? 
C1 C5 C6 C7 -127.62(12) . . . . ? 
C1 C5 C6 C11 49.19(14) . . . . ? 
C11 C6 C7 C8 0.68(18) . . . . ? 
C5 C6 C7 C8 177.40(11) . . . . ? 
C6 C7 C8 C9 -0.30(18) . . . . ? 
C7 C8 C9 C10 -0.64(19) . . . . ? 
C8 C9 C10 C11 1.16(19) . . . . ? 
C8 C9 C10 C21 -177.11(12) . . . . ? 
C7 C6 C11 C10 -0.14(18) . . . . ? 
C5 C6 C11 C10 -177.04(11) . . . . ? 
C7 C6 C11 C12 179.66(11) . . . . ? 
C5 C6 C11 C12 2.76(16) . . . . ? 
C9 C10 C11 C6 -0.76(18) . . . . ? 
C21 C10 C11 C6 177.47(12) . . . . ? 
C9 C10 C11 C12 179.45(11) . . . . ? 
C21 C10 C11 C12 -2.32(19) . . . . ? 
C6 C11 C12 C4 -48.44(15) . . . . ? 
C10 C11 C12 C4 131.35(12) . . . . ? 
N1 C4 C12 C11 -78.16(13) . . . . ? 
C1 C4 C12 C11 40.35(14) . . . . ? 
C2 C1 C13 C14 58.01(13) . . . . ? 
C5 C1 C13 C14 -65.92(13) . . . . ? 
C4 C1 C13 C14 172.40(10) . . . . ? 
C1 C13 C14 C15 78.82(14) . . . . ? 
C1 C13 C14 C19 -102.39(13) . . . . ? 
C19 C14 C15 C16 2.25(18) . . . . ? 
C13 C14 C15 C16 -178.92(11) . . . . ? 
C14 C15 C16 C17 -1.22(19) . . . . ? 
C15 C16 C17 C18 -0.10(19) . . . . ? 
C16 C17 C18 C19 0.33(19) . . . . ? 
C17 C18 C19 C14 0.71(18) . . . . ? 
C17 C18 C19 C20 -176.74(12) . . . . ? 
C15 C14 C19 C18 -1.96(17) . . . . ? 
C13 C14 C19 C18 179.24(11) . . . . ? 
C15 C14 C19 C20 175.42(12) . . . . ? 
C13 C14 C19 C20 -3.38(18) . . . . ? 
O2 S1 C22 C27 26.15(12) . . . . ? 
O1 S1 C22 C27 157.90(10) . . . . ? 
N1 S1 C22 C27 -87.83(11) . . . . ? 
O2 S1 C22 C23 -158.20(10) . . . . ? 
O1 S1 C22 C23 -26.44(12) . . . . ? 
N1 S1 C22 C23 87.82(11) . . . . ? 
C27 C22 C23 C24 2.01(19) . . . . ? 
S1 C22 C23 C24 -173.65(10) . . . . ? 
C22 C23 C24 C25 -0.61(19) . . . . ? 
C23 C24 C25 C26 -1.26(19) . . . . ? 
C23 C24 C25 C28 179.23(12) . . . . ? 
C24 C25 C26 C27 1.79(19) . . . . ? 
C28 C25 C26 C27 -178.70(12) . . . . ? 
C25 C26 C27 C22 -0.4(2) . . . . ? 
C23 C22 C27 C26 -1.49(19) . . . . ? 
S1 C22 C27 C26 174.15(10) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.986 
_diffrn_reflns_theta_full              36.32 
_diffrn_measured_fraction_theta_full   0.986 
_refine_diff_density_max    0.536 
_refine_diff_density_min   -0.548 
_refine_diff_density_rms    0.072