 
data_svp18 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C14 H19 N O3 S' 
_chemical_formula_weight          281.36 
  
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' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            4 
_space_group_name_H-M_alt         'P 21' 
_space_group_name_Hall            'P 2yb' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
  
_cell_length_a                    10.3614(8) 
_cell_length_b                    8.2138(6) 
_cell_length_c                    16.4833(12) 
_cell_angle_alpha                 90 
_cell_angle_beta                  101.6262(10) 
_cell_angle_gamma                 90 
_cell_volume                      1374.05(18) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     88(2) 
_cell_measurement_reflns_used     7811 
_cell_measurement_theta_min       2.52 
_cell_measurement_theta_max       28.97 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       not_measured 
_exptl_crystal_density_method     not_measured 
_exptl_crystal_density_diffrn     1.360 
_exptl_crystal_F_000              600 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.258 
_exptl_crystal_size_mid           0.171 
_exptl_crystal_size_min           0.139 
_exptl_absorpt_coefficient_mu     0.239 
_shelx_estimated_absorpt_T_min    0.941 
_shelx_estimated_absorpt_T_max    0.967 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6895 
_exptl_absorpt_correction_T_max   0.7458 
_exptl_absorpt_process_details    'Bruker SADABS 2014/5' 
_exptl_absorpt_special_details     
; 
Reflections not merged 
14848 Corrected reflections written to file svp18s.hkl 
Estimated minimum and maximum transmission:  0.6895  0.7458 
The ratio (0.9245) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
; 
_diffrn_ambient_temperature       88(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'fine-focus sealed tube' 
_diffrn_measurement_device_type   'Bruker SMART APEX II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             14833 
_diffrn_reflns_av_unetI/netI      0.0630 
_diffrn_reflns_av_R_equivalents   0.0386 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.261 
_diffrn_reflns_theta_max          29.174 
_diffrn_reflns_theta_full         25.500 
_diffrn_measured_fraction_theta_max   0.922 
_diffrn_measured_fraction_theta_full  0.997 
_diffrn_reflns_Laue_measured_fraction_max    0.922 
_diffrn_reflns_Laue_measured_fraction_full   0.997 
_diffrn_reflns_point_group_measured_fraction_max   0.866 
_diffrn_reflns_point_group_measured_fraction_full  0.975 
_reflns_number_total              6440 
_reflns_number_gt                 5448 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.762 
_reflns_Friedel_fraction_max      0.803 
_reflns_Friedel_fraction_full     0.950 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2 2014.11-0, 2014' 
_computing_cell_refinement        'Bruker SAINT 8.34a, 2013' 
_computing_data_reduction         'Bruker SAINT 8.34a, 2013' 
_computing_structure_solution     'Bruker SHELXTL 2014/4' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           
;
A colorless crystal of approximate dimensions 0.139 x 0.171 x 0.258 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (30 sec/frame scan time for 
a sphere of diffraction data).  The raw frame data was processed using 
SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  The diffraction 
symmetry was 2/m and the systematic absences were consistent with the 
monoclinic space groups P21 and P21/m.  It was later determined that space 
group P21 was correct.

The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis.  Hydrogen atoms were 
included using a riding model.  There were two molecules of the formula-unit 
present.

Least-squares analysis yielded wR2 = 0.1191 and Goof = 1.059 for 347 
variables refined against 6440 data (0.73 Å), R1 = 0.0517 for those 5448 
data with I > 2.0sigma(I).  The absolute structure was assigned by refinement 
of the Flack parameter.  The possible pseudo symmetry indicated by the 
checkCIF routine in the Platon program package was investigated.  It was 
determined that the chiral space group P21 was correct.
;
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0428P)²+0.8592P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      'dual space' 
_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_abs_structure_details 
; 
 Flack x determined using 1963 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack    0.04(5) 
_chemical_absolute_configuration  ad 
_refine_ls_number_reflns          6440 
_refine_ls_number_parameters      347 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0637 
_refine_ls_R_factor_gt            0.0517 
_refine_ls_wR_factor_ref          0.1191 
_refine_ls_wR_factor_gt           0.1109 
_refine_ls_goodness_of_fit_ref    1.059 
_refine_ls_restrained_S_all       1.059 
_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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
S1 S 0.69920(10) 0.67298(11) 0.00419(6) 0.0141(2) Uani 1 1 d . . . . . 
O1 O 0.8927(3) 0.1517(4) 0.16034(18) 0.0281(7) Uani 1 1 d . . . . . 
O2 O 0.6182(3) 0.6376(4) -0.07496(17) 0.0220(7) Uani 1 1 d . . . . . 
O3 O 0.7791(3) 0.8176(4) 0.0137(2) 0.0208(7) Uani 1 1 d . . . . . 
N1 N 0.7995(3) 0.5190(4) 0.0285(2) 0.0139(7) Uani 1 1 d . . . . . 
C1 C 1.1278(4) 0.0635(7) 0.1848(3) 0.0282(10) Uani 1 1 d . . . . . 
H1A H 1.1483 0.1659 0.2152 0.042 Uiso 1 1 calc R U . . . 
H1B H 1.1966 0.0399 0.1535 0.042 Uiso 1 1 calc R U . . . 
H1C H 1.1236 -0.0250 0.2241 0.042 Uiso 1 1 calc R U . . . 
C2 C 1.0004(4) 0.0783(6) 0.1275(3) 0.0226(10) Uani 1 1 d . . . . . 
H2 H 0.9746 -0.0192 0.0915 0.027 Uiso 1 1 calc R U . . . 
C3 C 0.9399(4) 0.2330(5) 0.0926(3) 0.0214(9) Uani 1 1 d . . . . . 
C4 C 0.8432(4) 0.2282(5) 0.0122(3) 0.0237(9) Uani 1 1 d . . . . . 
H4A H 0.8027 0.1187 0.0039 0.028 Uiso 1 1 calc R U . . . 
H4B H 0.8889 0.2499 -0.0339 0.028 Uiso 1 1 calc R U . . . 
C5 C 0.7369(4) 0.3549(5) 0.0123(3) 0.0202(9) Uani 1 1 d . . . . . 
H5A H 0.6750 0.3550 -0.0420 0.024 Uiso 1 1 calc R U . . . 
H5B H 0.6867 0.3287 0.0557 0.024 Uiso 1 1 calc R U . . . 
C6 C 0.8904(4) 0.5279(6) 0.1098(2) 0.0183(9) Uani 1 1 d . . . . . 
H6A H 0.8413 0.5082 0.1545 0.022 Uiso 1 1 calc R U . . . 
H6B H 0.9303 0.6377 0.1177 0.022 Uiso 1 1 calc R U . . . 
C7 C 0.9996(4) 0.3987(6) 0.1138(3) 0.0223(10) Uani 1 1 d . . . . . 
H7A H 1.0565 0.4275 0.0744 0.027 Uiso 1 1 calc R U . . . 
H7B H 1.0551 0.3965 0.1702 0.027 Uiso 1 1 calc R U . . . 
C8 C 0.5991(4) 0.6777(6) 0.0787(2) 0.0134(8) Uani 1 1 d . . . . . 
C9 C 0.6319(4) 0.7792(5) 0.1475(2) 0.0162(9) Uani 1 1 d . . . . . 
H9 H 0.7043 0.8520 0.1524 0.019 Uiso 1 1 calc R U . . . 
C10 C 0.5572(4) 0.7727(6) 0.2090(2) 0.0174(9) Uani 1 1 d . . . . . 
H10 H 0.5790 0.8421 0.2559 0.021 Uiso 1 1 calc R U . . . 
C11 C 0.4512(4) 0.6661(6) 0.2027(2) 0.0174(9) Uani 1 1 d . . . . . 
C12 C 0.4205(4) 0.5655(6) 0.1339(3) 0.0172(9) Uani 1 1 d . . . . . 
H12 H 0.3484 0.4923 0.1294 0.021 Uiso 1 1 calc R U . . . 
C13 C 0.4931(4) 0.5692(5) 0.0712(3) 0.0161(9) Uani 1 1 d . . . . . 
H13 H 0.4711 0.4995 0.0245 0.019 Uiso 1 1 calc R U . . . 
C14 C 0.3704(4) 0.6606(7) 0.2696(3) 0.0251(10) Uani 1 1 d . . . . . 
H14A H 0.4222 0.7052 0.3211 0.038 Uiso 1 1 calc R U . . . 
H14B H 0.3465 0.5475 0.2787 0.038 Uiso 1 1 calc R U . . . 
H14C H 0.2901 0.7254 0.2523 0.038 Uiso 1 1 calc R U . . . 
S2 S 0.29197(9) 0.25286(12) 0.49679(6) 0.0154(2) Uani 1 1 d . . . . . 
O4 O 0.0489(3) 0.7026(3) 0.29768(16) 0.0192(6) Uani 1 1 d . . . . . 
O5 O 0.3625(3) 0.3100(4) 0.57583(17) 0.0232(8) Uani 1 1 d . . . . . 
O6 O 0.2219(3) 0.1010(4) 0.49108(19) 0.0209(7) Uani 1 1 d . . . . . 
N2 N 0.1817(3) 0.3929(4) 0.4607(2) 0.0151(7) Uani 1 1 d . . . . . 
C15 C -0.0779(5) 0.9360(5) 0.3447(3) 0.0229(9) Uani 1 1 d . . . . . 
H15A H 0.0048 0.9679 0.3814 0.034 Uiso 1 1 calc R U . . . 
H15B H -0.1514 0.9538 0.3729 0.034 Uiso 1 1 calc R U . . . 
H15C H -0.0911 1.0018 0.2941 0.034 Uiso 1 1 calc R U . . . 
C16 C -0.0718(4) 0.7592(5) 0.3227(2) 0.0193(8) Uani 1 1 d . . . . . 
H16 H -0.1553 0.7142 0.2890 0.023 Uiso 1 1 calc R U . . . 
C17 C 0.0135(4) 0.6379(5) 0.3733(2) 0.0153(8) Uani 1 1 d . . . . . 
C18 C 0.1078(4) 0.6770(5) 0.4527(2) 0.0174(8) Uani 1 1 d . . . . . 
H18A H 0.0620 0.6662 0.4996 0.021 Uiso 1 1 calc R U . . . 
H18B H 0.1379 0.7911 0.4511 0.021 Uiso 1 1 calc R U . . . 
C19 C 0.2270(4) 0.5632(5) 0.4661(3) 0.0188(9) Uani 1 1 d . . . . . 
H19A H 0.2800 0.5842 0.4235 0.023 Uiso 1 1 calc R U . . . 
H19B H 0.2833 0.5837 0.5212 0.023 Uiso 1 1 calc R U . . . 
C20 C 0.0981(4) 0.3542(6) 0.3786(2) 0.0174(9) Uani 1 1 d . . . . . 
H20A H 0.0727 0.2378 0.3764 0.021 Uiso 1 1 calc R U . . . 
H20B H 0.1477 0.3752 0.3342 0.021 Uiso 1 1 calc R U . . . 
C21 C -0.0248(4) 0.4612(5) 0.3660(3) 0.0175(8) Uani 1 1 d . . . . . 
H21A H -0.0800 0.4403 0.3106 0.021 Uiso 1 1 calc R U . . . 
H21B H -0.0773 0.4340 0.4081 0.021 Uiso 1 1 calc R U . . . 
C22 C 0.4018(4) 0.2442(5) 0.4278(2) 0.0145(8) Uani 1 1 d . . . . . 
C23 C 0.3723(4) 0.1445(5) 0.3590(3) 0.0186(9) Uani 1 1 d . . . . . 
H23 H 0.2996 0.0718 0.3524 0.022 Uiso 1 1 calc R U . . . 
C24 C 0.4502(4) 0.1518(6) 0.2994(3) 0.0208(10) Uani 1 1 d . . . . . 
H24 H 0.4293 0.0841 0.2518 0.025 Uiso 1 1 calc R U . . . 
C25 C 0.5578(4) 0.2559(6) 0.3080(2) 0.0174(8) Uani 1 1 d . . . . . 
C26 C 0.5866(4) 0.3526(6) 0.3786(3) 0.0195(9) Uani 1 1 d . . . . . 
H26 H 0.6606 0.4232 0.3861 0.023 Uiso 1 1 calc R U . . . 
C27 C 0.5090(4) 0.3481(6) 0.4385(2) 0.0178(9) Uani 1 1 d . . . . . 
H27 H 0.5295 0.4155 0.4862 0.021 Uiso 1 1 calc R U . . . 
C28 C 0.6411(4) 0.2626(7) 0.2434(3) 0.0231(10) Uani 1 1 d . . . . . 
H28A H 0.6536 0.3764 0.2287 0.035 Uiso 1 1 calc R U . . . 
H28B H 0.5971 0.2031 0.1940 0.035 Uiso 1 1 calc R U . . . 
H28C H 0.7270 0.2128 0.2652 0.035 Uiso 1 1 calc R U . . . 
  
  
_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 1.432(3) . ? 
S1 O3 1.438(3) . ? 
S1 N1 1.635(4) . ? 
S1 C8 1.760(4) . ? 
O1 C2 1.465(5) . ? 
O1 C3 1.467(5) . ? 
N1 C6 1.476(5) . ? 
N1 C5 1.497(5) . ? 
C1 C2 1.465(6) . ? 
C2 C3 1.481(6) . ? 
C3 C4 1.493(6) . ? 
C3 C7 1.506(6) . ? 
C4 C5 1.515(6) . ? 
C6 C7 1.543(6) . ? 
C8 C9 1.393(6) . ? 
C8 C13 1.400(6) . ? 
C9 C10 1.395(6) . ? 
C10 C11 1.392(6) . ? 
C11 C12 1.388(6) . ? 
C11 C14 1.514(5) . ? 
C12 C13 1.396(6) . ? 
S2 O6 1.437(3) . ? 
S2 O5 1.438(3) . ? 
S2 N2 1.645(4) . ? 
S2 C22 1.766(4) . ? 
O4 C17 1.467(4) . ? 
O4 C16 1.469(5) . ? 
N2 C19 1.473(6) . ? 
N2 C20 1.488(5) . ? 
C15 C16 1.501(6) . ? 
C16 C17 1.474(6) . ? 
C17 C18 1.502(5) . ? 
C17 C21 1.503(6) . ? 
C18 C19 1.529(6) . ? 
C20 C21 1.527(6) . ? 
C22 C23 1.382(6) . ? 
C22 C27 1.383(6) . ? 
C23 C24 1.393(5) . ? 
C24 C25 1.390(6) . ? 
C25 C26 1.390(6) . ? 
C25 C28 1.501(5) . ? 
C26 C27 1.394(6) . ? 
  
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 O3 119.10(19) . . ? 
O2 S1 N1 107.04(18) . . ? 
O3 S1 N1 106.76(17) . . ? 
O2 S1 C8 108.67(18) . . ? 
O3 S1 C8 108.2(2) . . ? 
N1 S1 C8 106.37(19) . . ? 
C2 O1 C3 60.7(2) . . ? 
C6 N1 C5 112.4(3) . . ? 
C6 N1 S1 116.2(3) . . ? 
C5 N1 S1 114.9(3) . . ? 
O1 C2 C1 116.7(4) . . ? 
O1 C2 C3 59.7(3) . . ? 
C1 C2 C3 125.2(4) . . ? 
O1 C3 C2 59.6(3) . . ? 
O1 C3 C4 113.3(3) . . ? 
C2 C3 C4 118.5(4) . . ? 
O1 C3 C7 114.8(4) . . ? 
C2 C3 C7 124.3(4) . . ? 
C4 C3 C7 113.6(4) . . ? 
C3 C4 C5 109.8(4) . . ? 
N1 C5 C4 109.3(3) . . ? 
N1 C6 C7 109.5(3) . . ? 
C3 C7 C6 110.4(3) . . ? 
C9 C8 C13 120.7(4) . . ? 
C9 C8 S1 120.0(3) . . ? 
C13 C8 S1 119.1(3) . . ? 
C8 C9 C10 119.3(4) . . ? 
C11 C10 C9 121.0(4) . . ? 
C12 C11 C10 118.9(4) . . ? 
C12 C11 C14 120.5(4) . . ? 
C10 C11 C14 120.6(4) . . ? 
C11 C12 C13 121.5(4) . . ? 
C12 C13 C8 118.7(4) . . ? 
O6 S2 O5 120.03(18) . . ? 
O6 S2 N2 106.16(18) . . ? 
O5 S2 N2 106.75(18) . . ? 
O6 S2 C22 107.8(2) . . ? 
O5 S2 C22 108.74(18) . . ? 
N2 S2 C22 106.63(18) . . ? 
C17 O4 C16 60.3(2) . . ? 
C19 N2 C20 112.2(3) . . ? 
C19 N2 S2 116.9(3) . . ? 
C20 N2 S2 114.4(3) . . ? 
O4 C16 C17 59.8(2) . . ? 
O4 C16 C15 117.0(4) . . ? 
C17 C16 C15 124.5(4) . . ? 
O4 C17 C16 59.9(2) . . ? 
O4 C17 C18 115.6(3) . . ? 
C16 C17 C18 124.0(4) . . ? 
O4 C17 C21 112.9(3) . . ? 
C16 C17 C21 119.3(3) . . ? 
C18 C17 C21 113.0(3) . . ? 
C17 C18 C19 111.1(3) . . ? 
N2 C19 C18 109.5(3) . . ? 
N2 C20 C21 108.5(3) . . ? 
C17 C21 C20 110.2(3) . . ? 
C23 C22 C27 120.7(4) . . ? 
C23 C22 S2 119.2(3) . . ? 
C27 C22 S2 119.8(3) . . ? 
C22 C23 C24 119.3(4) . . ? 
C25 C24 C23 121.4(4) . . ? 
C24 C25 C26 118.0(4) . . ? 
C24 C25 C28 120.9(4) . . ? 
C26 C25 C28 121.1(4) . . ? 
C25 C26 C27 121.4(4) . . ? 
C22 C27 C26 119.2(4) . . ? 
  
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 C6 -178.3(3) . . . . ? 
O3 S1 N1 C6 53.1(3) . . . . ? 
C8 S1 N1 C6 -62.2(3) . . . . ? 
O2 S1 N1 C5 -44.1(3) . . . . ? 
O3 S1 N1 C5 -172.7(3) . . . . ? 
C8 S1 N1 C5 71.9(3) . . . . ? 
C3 O1 C2 C1 117.0(5) . . . . ? 
C2 O1 C3 C4 110.5(4) . . . . ? 
C2 O1 C3 C7 -116.7(4) . . . . ? 
C1 C2 C3 O1 -103.0(5) . . . . ? 
O1 C2 C3 C4 -101.8(4) . . . . ? 
C1 C2 C3 C4 155.3(4) . . . . ? 
O1 C2 C3 C7 100.9(4) . . . . ? 
C1 C2 C3 C7 -2.1(6) . . . . ? 
O1 C3 C4 C5 78.2(4) . . . . ? 
C2 C3 C4 C5 145.1(4) . . . . ? 
C7 C3 C4 C5 -55.2(4) . . . . ? 
C6 N1 C5 C4 -61.1(4) . . . . ? 
S1 N1 C5 C4 163.0(3) . . . . ? 
C3 C4 C5 N1 57.0(4) . . . . ? 
C5 N1 C6 C7 58.9(4) . . . . ? 
S1 N1 C6 C7 -165.8(3) . . . . ? 
O1 C3 C7 C6 -79.6(4) . . . . ? 
C2 C3 C7 C6 -148.5(4) . . . . ? 
C4 C3 C7 C6 53.1(4) . . . . ? 
N1 C6 C7 C3 -53.3(5) . . . . ? 
O2 S1 C8 C9 -149.3(3) . . . . ? 
O3 S1 C8 C9 -18.6(4) . . . . ? 
N1 S1 C8 C9 95.8(4) . . . . ? 
O2 S1 C8 C13 35.9(4) . . . . ? 
O3 S1 C8 C13 166.6(3) . . . . ? 
N1 S1 C8 C13 -79.0(4) . . . . ? 
C13 C8 C9 C10 -0.5(6) . . . . ? 
S1 C8 C9 C10 -175.3(3) . . . . ? 
C8 C9 C10 C11 0.3(6) . . . . ? 
C9 C10 C11 C12 0.0(6) . . . . ? 
C9 C10 C11 C14 -179.7(4) . . . . ? 
C10 C11 C12 C13 -0.1(6) . . . . ? 
C14 C11 C12 C13 179.6(4) . . . . ? 
C11 C12 C13 C8 -0.1(6) . . . . ? 
C9 C8 C13 C12 0.4(6) . . . . ? 
S1 C8 C13 C12 175.2(3) . . . . ? 
O6 S2 N2 C19 175.2(3) . . . . ? 
O5 S2 N2 C19 46.1(3) . . . . ? 
C22 S2 N2 C19 -70.0(3) . . . . ? 
O6 S2 N2 C20 -50.7(3) . . . . ? 
O5 S2 N2 C20 -179.8(3) . . . . ? 
C22 S2 N2 C20 64.1(3) . . . . ? 
C17 O4 C16 C15 116.1(4) . . . . ? 
C16 O4 C17 C18 -116.0(4) . . . . ? 
C16 O4 C17 C21 111.6(4) . . . . ? 
C15 C16 C17 O4 -103.7(4) . . . . ? 
O4 C16 C17 C18 102.3(4) . . . . ? 
C15 C16 C17 C18 -1.4(6) . . . . ? 
O4 C16 C17 C21 -101.0(4) . . . . ? 
C15 C16 C17 C21 155.3(4) . . . . ? 
O4 C17 C18 C19 -80.1(4) . . . . ? 
C16 C17 C18 C19 -149.8(4) . . . . ? 
C21 C17 C18 C19 52.2(4) . . . . ? 
C20 N2 C19 C18 60.3(4) . . . . ? 
S2 N2 C19 C18 -164.6(3) . . . . ? 
C17 C18 C19 N2 -53.8(4) . . . . ? 
C19 N2 C20 C21 -62.0(4) . . . . ? 
S2 N2 C20 C21 161.7(3) . . . . ? 
O4 C17 C21 C20 79.7(4) . . . . ? 
C16 C17 C21 C20 146.9(3) . . . . ? 
C18 C17 C21 C20 -54.0(4) . . . . ? 
N2 C20 C21 C17 57.0(4) . . . . ? 
O6 S2 C22 C23 26.7(4) . . . . ? 
O5 S2 C22 C23 158.3(3) . . . . ? 
N2 S2 C22 C23 -86.9(4) . . . . ? 
O6 S2 C22 C27 -159.6(3) . . . . ? 
O5 S2 C22 C27 -27.9(4) . . . . ? 
N2 S2 C22 C27 86.8(4) . . . . ? 
C27 C22 C23 C24 -1.3(6) . . . . ? 
S2 C22 C23 C24 172.4(3) . . . . ? 
C22 C23 C24 C25 0.7(7) . . . . ? 
C23 C24 C25 C26 0.5(7) . . . . ? 
C23 C24 C25 C28 180.0(4) . . . . ? 
C24 C25 C26 C27 -1.1(7) . . . . ? 
C28 C25 C26 C27 179.4(4) . . . . ? 
C23 C22 C27 C26 0.7(6) . . . . ? 
S2 C22 C27 C26 -173.0(3) . . . . ? 
C25 C26 C27 C22 0.5(7) . . . . ? 
  
_refine_diff_density_max    0.775 
_refine_diff_density_min   -0.391 
_refine_diff_density_rms    0.076 
  
  
  
