# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SB559
_database_code_depnum_ccdc_archive 'CCDC 1822350'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H26 N2 O4 S'
_chemical_formula_sum            'C19 H26 N2 O4 S'
_chemical_formula_weight         378.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0612(3)
_cell_length_b                   16.9769(5)
_cell_length_c                   11.5356(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.2130(10)
_cell_angle_gamma                90
_cell_volume                     1975.64(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      72.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.672
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a

_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31952
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.945
_diffrn_reflns_theta_max         72.401
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3887
_reflns_number_gt                3285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+0.9120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3887
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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_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
C1 C 0.0752(3) 0.4140(2) 0.6677(4) 0.1043(12) Uani 1 1 d . . . . .
H1A H -0.0091 0.4256 0.6691 0.156 Uiso 1 1 calc R U . . .
H1B H 0.1442 0.4391 0.7386 0.156 Uiso 1 1 calc R U . . .
H1C H 0.0765 0.4333 0.5900 0.156 Uiso 1 1 calc R U . . .
C2 C 0.0967(2) 0.32797(17) 0.6758(2) 0.0642(6) Uani 1 1 d . . . . .
H2A H 0.0938 0.3084 0.7537 0.077 Uiso 1 1 calc R U . . .
H2B H 0.0260 0.3027 0.6049 0.077 Uiso 1 1 calc R U . . .
C3 C 0.22660(18) 0.29902(12) 0.56116(18) 0.0445(4) Uani 1 1 d . . . . .
C4 C 0.36041(17) 0.28001(11) 0.56888(16) 0.0376(4) Uani 1 1 d . . . . .
C5 C 0.48632(16) 0.28589(10) 0.68657(16) 0.0339(4) Uani 1 1 d . . . . .
C6 C 0.5050(2) 0.16858(12) 0.5863(2) 0.0500(5) Uani 1 1 d . . . . .
H6A H 0.4891 0.1185 0.6180 0.060 Uiso 1 1 calc R U . . .
H6B H 0.5615 0.1600 0.5416 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3773(2) 0.20652(12) 0.50109(19) 0.0501(5) Uani 1 1 d . . . . .
H7 H 0.2999 0.1729 0.4569 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3818(2) 0.28421(13) 0.44775(19) 0.0518(5) Uani 1 1 d . . . . .
H8A H 0.3070 0.2995 0.3705 0.062 Uiso 1 1 calc R U . . .
H8B H 0.4671 0.3029 0.4540 0.062 Uiso 1 1 calc R U . . .
C9 C 0.70599(18) 0.21468(12) 0.78652(19) 0.0451(5) Uani 1 1 d . . . . .
C10 C 0.7061(3) 0.2015(2) 0.9153(3) 0.0880(10) Uani 1 1 d . . . . .
H10A H 0.7956 0.1948 0.9770 0.132 Uiso 1 1 calc R U . . .
H10B H 0.6672 0.2463 0.9380 0.132 Uiso 1 1 calc R U . . .
H10C H 0.6556 0.1552 0.9133 0.132 Uiso 1 1 calc R U . . .
C11 C 0.7876(2) 0.28597(17) 0.7852(3) 0.0746(8) Uani 1 1 d . . . . .
H11A H 0.7853 0.2926 0.7017 0.112 Uiso 1 1 calc R U . . .
H11B H 0.7516 0.3320 0.8077 0.112 Uiso 1 1 calc R U . . .
H11C H 0.8776 0.2785 0.8454 0.112 Uiso 1 1 calc R U . . .
C12 C 0.7667(3) 0.14281(18) 0.7514(3) 0.0914(10) Uani 1 1 d . . . . .
H12A H 0.7671 0.1506 0.6692 0.137 Uiso 1 1 calc R U . . .
H12B H 0.8559 0.1357 0.8134 0.137 Uiso 1 1 calc R U . . .
H12C H 0.7152 0.0969 0.7496 0.137 Uiso 1 1 calc R U . . .
C13 C 0.60974(18) 0.48067(11) 0.78275(17) 0.0394(4) Uani 1 1 d . . . . .
C14 C 0.6459(2) 0.49638(13) 0.6841(2) 0.0514(5) Uani 1 1 d . . . . .
H14 H 0.5919 0.4801 0.6020 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7626(2) 0.53635(15) 0.7073(2) 0.0612(6) Uani 1 1 d . . . . .
H15 H 0.7866 0.5466 0.6404 0.073 Uiso 1 1 calc R U . . .
C16 C 0.8438(2) 0.56125(13) 0.8280(3) 0.0594(6) Uani 1 1 d . . . . .
C17 C 0.8065(2) 0.54423(14) 0.9259(2) 0.0593(6) Uani 1 1 d . . . . .
H17 H 0.8609 0.5602 1.0080 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6906(2) 0.50417(13) 0.90551(19) 0.0492(5) Uani 1 1 d . . . . .
H18 H 0.6674 0.4932 0.9727 0.059 Uiso 1 1 calc R U . . .
C19 C 0.9700(3) 0.60547(18) 0.8512(4) 0.0943(10) Uani 1 1 d . . . . .
H19A H 1.0144 0.6183 0.9398 0.141 Uiso 1 1 calc R U . . .
H19B H 1.0268 0.5732 0.8266 0.141 Uiso 1 1 calc R U . . .
H19C H 0.9491 0.6531 0.8019 0.141 Uiso 1 1 calc R U . . .
N1 N 0.52192(14) 0.33937(9) 0.77575(13) 0.0365(3) Uani 1 1 d . . . . .
N2 N 0.56543(14) 0.22519(9) 0.69045(15) 0.0406(4) Uani 1 1 d . . . . .
O1 O 0.37223(14) 0.44370(8) 0.62455(13) 0.0500(4) Uani 1 1 d . . . . .
O2 O 0.42142(14) 0.44668(8) 0.85246(14) 0.0506(4) Uani 1 1 d . . . . .
O3 O 0.13025(15) 0.30143(12) 0.46177(14) 0.0726(5) Uani 1 1 d . . . . .
O4 O 0.22343(12) 0.30773(9) 0.67395(13) 0.0484(3) Uani 1 1 d . . . . .
S1 S 0.46283(4) 0.42743(3) 0.75347(4) 0.03777(14) Uani 1 1 d . . . . .


_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
C1 C2 1.477(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O4 1.452(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O3 1.204(2) . ?
C3 O4 1.324(2) . ?
C3 C4 1.481(3) . ?
C4 C5 1.497(2) . ?
C4 C8 1.511(3) . ?
C4 C7 1.524(3) . ?
C5 N1 1.306(2) . ?
C5 N2 1.341(2) . ?
C6 N2 1.468(2) . ?
C6 C7 1.496(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.465(3) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.502(3) . ?
C9 N2 1.505(2) . ?
C9 C11 1.514(3) . ?
C9 C12 1.525(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.379(3) . ?
C13 C18 1.388(3) . ?
C13 S1 1.7667(19) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(3) . ?
C16 C19 1.509(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N1 S1 1.6094(15) . ?
O1 S1 1.4386(13) . ?
O2 S1 1.4316(14) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C2 C1 111.4(2) . . ?
O4 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
O4 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O3 C3 O4 124.19(18) . . ?
O3 C3 C4 122.48(19) . . ?
O4 C3 C4 113.18(15) . . ?
C3 C4 C5 125.08(16) . . ?
C3 C4 C8 117.74(16) . . ?
C5 C4 C8 113.28(16) . . ?
C3 C4 C7 118.50(16) . . ?
C5 C4 C7 104.81(15) . . ?
C8 C4 C7 57.70(13) . . ?
N1 C5 N2 121.76(15) . . ?
N1 C5 C4 128.94(16) . . ?
N2 C5 C4 109.30(15) . . ?
N2 C6 C7 104.24(15) . . ?
N2 C6 H6A 110.9 . . ?
C7 C6 H6A 110.9 . . ?
N2 C6 H6B 110.9 . . ?
C7 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 C6 118.56(19) . . ?
C8 C7 C4 60.72(13) . . ?
C6 C7 C4 107.28(16) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C4 C7 H7 118.6 . . ?
C7 C8 C4 61.58(13) . . ?
C7 C8 H8A 117.6 . . ?
C4 C8 H8A 117.6 . . ?
C7 C8 H8B 117.6 . . ?
C4 C8 H8B 117.6 . . ?
H8A C8 H8B 114.7 . . ?
C10 C9 N2 109.13(17) . . ?
C10 C9 C11 111.7(2) . . ?
N2 C9 C11 109.75(17) . . ?
C10 C9 C12 108.8(2) . . ?
N2 C9 C12 109.50(18) . . ?
C11 C9 C12 107.9(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.22(19) . . ?
C14 C13 S1 119.78(15) . . ?
C18 C13 S1 119.97(15) . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.2(2) . . ?
C15 C16 C19 120.2(3) . . ?
C17 C16 C19 121.6(3) . . ?
C16 C17 C18 122.0(2) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 118.6(2) . . ?
C17 C18 H18 120.7 . . ?
C13 C18 H18 120.7 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 N1 S1 123.26(12) . . ?
C5 N2 C6 113.83(15) . . ?
C5 N2 C9 125.37(15) . . ?
C6 N2 C9 120.74(15) . . ?
C3 O4 C2 117.12(15) . . ?
O2 S1 O1 117.75(9) . . ?
O2 S1 N1 109.06(8) . . ?
O1 S1 N1 114.11(8) . . ?
O2 S1 C13 107.51(9) . . ?
O1 S1 C13 107.19(9) . . ?
N1 S1 C13 99.39(8) . . ?

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 C3 C4 C5 171.9(2) . . . . ?
O4 C3 C4 C5 -12.2(3) . . . . ?
O3 C3 C4 C8 15.7(3) . . . . ?
O4 C3 C4 C8 -168.44(17) . . . . ?
O3 C3 C4 C7 -50.6(3) . . . . ?
O4 C3 C4 C7 125.22(19) . . . . ?
C3 C4 C5 N1 -39.0(3) . . . . ?
C8 C4 C5 N1 118.1(2) . . . . ?
C7 C4 C5 N1 178.86(18) . . . . ?
C3 C4 C5 N2 141.19(18) . . . . ?
C8 C4 C5 N2 -61.7(2) . . . . ?
C7 C4 C5 N2 -0.9(2) . . . . ?
N2 C6 C7 C8 58.5(2) . . . . ?
N2 C6 C7 C4 -7.1(2) . . . . ?
C3 C4 C7 C8 106.5(2) . . . . ?
C5 C4 C7 C8 -108.44(17) . . . . ?
C3 C4 C7 C6 -139.99(19) . . . . ?
C5 C4 C7 C6 5.1(2) . . . . ?
C8 C4 C7 C6 113.6(2) . . . . ?
C6 C7 C8 C4 -94.73(19) . . . . ?
C3 C4 C8 C7 -107.79(19) . . . . ?
C5 C4 C8 C7 93.29(18) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
S1 C13 C14 C15 -178.38(17) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C14 C15 C16 C19 -179.4(2) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C19 C16 C17 C18 179.6(2) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C14 C13 C18 C17 0.8(3) . . . . ?
S1 C13 C18 C17 178.57(16) . . . . ?
N2 C5 N1 S1 155.57(14) . . . . ?
C4 C5 N1 S1 -24.2(3) . . . . ?
N1 C5 N2 C6 176.31(17) . . . . ?
C4 C5 N2 C6 -3.9(2) . . . . ?
N1 C5 N2 C9 -6.4(3) . . . . ?
C4 C5 N2 C9 173.38(16) . . . . ?
C7 C6 N2 C5 7.0(2) . . . . ?
C7 C6 N2 C9 -170.39(17) . . . . ?
C10 C9 N2 C5 66.5(3) . . . . ?
C11 C9 N2 C5 -56.2(3) . . . . ?
C12 C9 N2 C5 -174.5(2) . . . . ?
C10 C9 N2 C6 -116.4(2) . . . . ?
C11 C9 N2 C6 120.9(2) . . . . ?
C12 C9 N2 C6 2.6(3) . . . . ?
O3 C3 O4 C2 -5.4(3) . . . . ?
C4 C3 O4 C2 178.85(19) . . . . ?
C1 C2 O4 C3 -86.6(3) . . . . ?
C5 N1 S1 O2 130.78(15) . . . . ?
C5 N1 S1 O1 -3.19(18) . . . . ?
C5 N1 S1 C13 -116.91(15) . . . . ?
C14 C13 S1 O2 -156.87(16) . . . . ?
C18 C13 S1 O2 25.34(18) . . . . ?
C14 C13 S1 O1 -29.38(18) . . . . ?
C18 C13 S1 O1 152.83(16) . . . . ?
C14 C13 S1 N1 89.61(17) . . . . ?
C18 C13 S1 N1 -88.18(17) . . . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.041



