# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_ga_81203b_a
_database_code_depnum_ccdc_archive 'CCDC 1885149'
_audit_update_record             
;
2018-12-14 deposited with the CCDC.
2019-01-23 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         ?
_chemical_formula_sum            'C14 H19 N O2 S'
_chemical_formula_weight         265.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.3607(4)
_cell_length_b                   17.7044(7)
_cell_length_c                   15.4415(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.790(2)
_cell_angle_gamma                90
_cell_volume                     2782.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2360
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      32.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.323
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27528
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.338
_diffrn_reflns_theta_max         57.061
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5691
_reflns_number_gt                4781
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0972P)²+1.2756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5691
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1782
_refine_ls_wR_factor_gt          0.1692
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_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 0.45772(6) 0.69571(3) 0.35008(4) 0.0508(2) Uani 1 1 d . . . . .
N1 N 0.6780(3) 0.56711(13) 0.38611(19) 0.0647(6) Uani 1 1 d . . . . .
H1A H 0.595(3) 0.5549(17) 0.374(2) 0.065(8) Uiso 1 1 d . . . . .
H1B H 0.739(4) 0.534(2) 0.375(2) 0.080(10) Uiso 1 1 d . . . . .
O1 O 0.41571(17) 0.62111(10) 0.37210(13) 0.0622(5) Uani 1 1 d . . . . .
O2 O 0.40484(19) 0.75969(12) 0.38961(14) 0.0706(5) Uani 1 1 d . . . . .
C1 C 0.6261(2) 0.70035(13) 0.37492(17) 0.0525(6) Uani 1 1 d . . . . .
H1 H 0.6631 0.7484 0.3803 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7107(2) 0.64111(13) 0.38752(15) 0.0482(5) Uani 1 1 d . . . . .
C3 C 0.8537(2) 0.65682(13) 0.41024(16) 0.0496(5) Uani 1 1 d . . . . .
C4 C 0.9311(3) 0.61841(15) 0.47964(18) 0.0587(6) Uani 1 1 d . . . . .
H4 H 0.8934 0.5821 0.5106 0.070 Uiso 1 1 calc R U . . .
C5 C 1.0638(3) 0.63392(17) 0.5029(2) 0.0656(7) Uani 1 1 d . . . . .
H5 H 1.1147 0.6080 0.5495 0.079 Uiso 1 1 calc R U . . .
C6 C 1.1211(3) 0.68704(16) 0.4579(2) 0.0669(7) Uani 1 1 d . . . . .
H6 H 1.2105 0.6972 0.4739 0.080 Uiso 1 1 calc R U . . .
C7 C 1.0465(3) 0.72492(17) 0.3895(2) 0.0703(8) Uani 1 1 d . . . . .
H7 H 1.0857 0.7606 0.3587 0.084 Uiso 1 1 calc R U . . .
C8 C 0.9124(3) 0.71088(15) 0.36524(19) 0.0611(6) Uani 1 1 d . . . . .
H8 H 0.8622 0.7376 0.3190 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4133(2) 0.70747(13) 0.23344(16) 0.0513(5) Uani 1 1 d . . . . .
H9 H 0.4574 0.7530 0.2177 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2654(3) 0.72016(16) 0.2066(2) 0.0635(7) Uani 1 1 d . . . . .
H10A H 0.2186 0.6769 0.2238 0.076 Uiso 1 1 calc R U . . .
H10B H 0.2400 0.7643 0.2366 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2289(4) 0.7315(2) 0.1073(2) 0.0818(9) Uani 1 1 d . . . . .
H11A H 0.1345 0.7375 0.0904 0.098 Uiso 1 1 calc R U . . .
H11B H 0.2702 0.7771 0.0909 0.098 Uiso 1 1 calc R U . . .
C12 C 0.2726(4) 0.6648(2) 0.0589(2) 0.0916(11) Uani 1 1 d . . . . .
H12A H 0.2264 0.6198 0.0719 0.110 Uiso 1 1 calc R U . . .
H12B H 0.2507 0.6737 -0.0041 0.110 Uiso 1 1 calc R U . . .
C13 C 0.4186(4) 0.6525(2) 0.0857(2) 0.0842(9) Uani 1 1 d . . . . .
H13A H 0.4646 0.6956 0.0674 0.101 Uiso 1 1 calc R U . . .
H13B H 0.4435 0.6082 0.0556 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4601(3) 0.64168(16) 0.18471(18) 0.0627(7) Uani 1 1 d . . . . .
H14A H 0.4231 0.5951 0.2023 0.075 Uiso 1 1 calc R U . . .
H14B H 0.5551 0.6380 0.2000 0.075 Uiso 1 1 calc R U . . .
S2 S -0.07333(6) 0.44097(3) 0.23995(4) 0.0536(2) Uani 1 1 d . . . . .
N2 N 0.1742(3) 0.51919(14) 0.35833(18) 0.0642(6) Uani 1 1 d . . . . .
H2A H 0.235(3) 0.5474(18) 0.377(2) 0.062(8) Uiso 1 1 d . . . . .
H2B H 0.099(3) 0.5343(18) 0.360(2) 0.066(9) Uiso 1 1 d . . . . .
O3 O -0.14290(19) 0.37037(11) 0.22264(15) 0.0707(5) Uani 1 1 d . . . . .
O4 O -0.09787(19) 0.48430(11) 0.31434(14) 0.0687(5) Uani 1 1 d . . . . .
C15 C 0.0914(2) 0.42340(13) 0.25195(17) 0.0511(5) Uani 1 1 d . . . . .
H15 H 0.1164 0.3837 0.2193 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1891(2) 0.46182(13) 0.30442(15) 0.0481(5) Uani 1 1 d . . . . .
C17 C 0.3271(2) 0.43684(12) 0.30813(16) 0.0475(5) Uani 1 1 d . . . . .
C18 C 0.3764(3) 0.42388(16) 0.23238(19) 0.0609(6) Uani 1 1 d . . . . .
H18 H 0.3241 0.4324 0.1774 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5047(3) 0.39808(17) 0.2385(2) 0.0736(8) Uani 1 1 d . . . . .
H19 H 0.5378 0.3902 0.1873 0.088 Uiso 1 1 calc R U . . .
C20 C 0.5826(3) 0.38410(17) 0.3181(3) 0.0754(9) Uani 1 1 d . . . . .
H20 H 0.6678 0.3662 0.3214 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5338(3) 0.39673(17) 0.3935(2) 0.0724(8) Uani 1 1 d . . . . .
H21 H 0.5860 0.3869 0.4481 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4080(3) 0.42381(16) 0.38893(18) 0.0594(6) Uani 1 1 d . . . . .
H22 H 0.3771 0.4334 0.4406 0.071 Uiso 1 1 calc R U . . .
C23 C -0.1152(3) 0.49619(18) 0.1399(2) 0.0773(9) Uani 1 1 d . . . . .
H23 H -0.0767 0.4712 0.0941 0.093 Uiso 1 1 calc R U . . .
C24 C -0.2621(3) 0.4994(2) 0.1084(3) 0.0836(9) Uani 1 1 d . . . . .
H24A H -0.3033 0.5237 0.1525 0.100 Uiso 1 1 calc R U . . .
H24B H -0.2972 0.4487 0.0989 0.100 Uiso 1 1 calc R U . . .
C25 C -0.2914(5) 0.5440(3) 0.0223(3) 0.1043(12) Uani 1 1 d . . . . .
H25A H -0.2566 0.5169 -0.0228 0.125 Uiso 1 1 calc R U . . .
H25B H -0.3858 0.5481 0.0031 0.125 Uiso 1 1 calc R U . . .
C26 C -0.2330(4) 0.6212(2) 0.0320(3) 0.1088(14) Uani 1 1 d . . . . .
H26A H -0.2518 0.6470 -0.0244 0.131 Uiso 1 1 calc R U . . .
H26B H -0.2730 0.6499 0.0736 0.131 Uiso 1 1 calc R U . . .
C27 C -0.0906(5) 0.6181(3) 0.0631(5) 0.145(2) Uani 1 1 d . . . . .
H27A H -0.0559 0.6691 0.0700 0.174 Uiso 1 1 calc R U . . .
H27B H -0.0501 0.5927 0.0194 0.174 Uiso 1 1 calc R U . . .
C28 C -0.0541(4) 0.5745(2) 0.1550(3) 0.1095(15) Uani 1 1 d . . . . .
H28A H 0.0405 0.5706 0.1732 0.131 Uiso 1 1 calc R U . . .
H28B H -0.0892 0.6010 0.2004 0.131 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 1.4427(18) . ?
S1 O1 1.4507(18) . ?
S1 C1 1.717(2) . ?
S1 C9 1.786(3) . ?
N1 C2 1.352(3) . ?
N1 H1A 0.87(3) . ?
N1 H1B 0.91(4) . ?
C1 C2 1.357(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.484(3) . ?
C3 C8 1.388(3) . ?
C3 C4 1.390(4) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.515(3) . ?
C9 C10 1.527(4) . ?
C9 H9 0.9800 . ?
C10 C11 1.522(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.511(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.507(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.521(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
S2 O3 1.4426(19) . ?
S2 O4 1.443(2) . ?
S2 C15 1.711(2) . ?
S2 C23 1.811(3) . ?
N2 C16 1.340(3) . ?
N2 H2A 0.81(3) . ?
N2 H2B 0.83(3) . ?
C15 C16 1.355(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.487(3) . ?
C17 C18 1.381(4) . ?
C17 C22 1.386(4) . ?
C18 C19 1.392(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.361(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.509(5) . ?
C23 C28 1.524(5) . ?
C23 H23 0.9800 . ?
C24 C25 1.527(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.491(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.465(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.598(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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 117.47(12) . . ?
O2 S1 C1 108.57(12) . . ?
O1 S1 C1 109.16(11) . . ?
O2 S1 C9 106.77(12) . . ?
O1 S1 C9 108.09(12) . . ?
C1 S1 C9 106.21(12) . . ?
C2 N1 H1A 119(2) . . ?
C2 N1 H1B 117(2) . . ?
H1A N1 H1B 120(3) . . ?
C2 C1 S1 126.66(18) . . ?
C2 C1 H1 116.7 . . ?
S1 C1 H1 116.7 . . ?
N1 C2 C1 126.4(2) . . ?
N1 C2 C3 114.9(2) . . ?
C1 C2 C3 118.6(2) . . ?
C8 C3 C4 118.7(2) . . ?
C8 C3 C2 121.5(2) . . ?
C4 C3 C2 119.8(2) . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 119.8(3) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C14 C9 C10 112.1(2) . . ?
C14 C9 S1 111.42(18) . . ?
C10 C9 S1 110.33(17) . . ?
C14 C9 H9 107.6 . . ?
C10 C9 H9 107.6 . . ?
S1 C9 H9 107.6 . . ?
C11 C10 C9 109.9(2) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 110.8(3) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 110.8(3) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 112.0(3) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C9 C14 C13 110.3(2) . . ?
C9 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C9 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
O3 S2 O4 116.86(12) . . ?
O3 S2 C15 108.44(12) . . ?
O4 S2 C15 109.36(12) . . ?
O3 S2 C23 106.12(15) . . ?
O4 S2 C23 110.03(15) . . ?
C15 S2 C23 105.39(13) . . ?
C16 N2 H2A 121(2) . . ?
C16 N2 H2B 119(2) . . ?
H2A N2 H2B 117(3) . . ?
C16 C15 S2 126.29(19) . . ?
C16 C15 H15 116.9 . . ?
S2 C15 H15 116.9 . . ?
N2 C16 C15 126.3(2) . . ?
N2 C16 C17 115.0(2) . . ?
C15 C16 C17 118.6(2) . . ?
C18 C17 C22 118.5(2) . . ?
C18 C17 C16 121.5(2) . . ?
C22 C17 C16 120.0(2) . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 112.3(3) . . ?
C24 C23 S2 111.2(2) . . ?
C28 C23 S2 109.5(3) . . ?
C24 C23 H23 107.9 . . ?
C28 C23 H23 107.9 . . ?
S2 C23 H23 107.9 . . ?
C23 C24 C25 108.9(3) . . ?
C23 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C26 C25 C24 112.1(4) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 111.3(4) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.4(4) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C23 C28 C27 106.4(4) . . ?
C23 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C23 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.6 . . ?

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 C1 C2 147.6(2) . . . . ?
O1 S1 C1 C2 18.4(3) . . . . ?
C9 S1 C1 C2 -97.9(2) . . . . ?
S1 C1 C2 N1 -2.7(4) . . . . ?
S1 C1 C2 C3 -178.89(18) . . . . ?
N1 C2 C3 C8 137.7(3) . . . . ?
C1 C2 C3 C8 -45.7(3) . . . . ?
N1 C2 C3 C4 -44.2(3) . . . . ?
C1 C2 C3 C4 132.5(3) . . . . ?
C8 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 C5 -178.4(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C4 C3 C8 C7 0.7(4) . . . . ?
C2 C3 C8 C7 178.9(2) . . . . ?
C6 C7 C8 C3 -1.0(5) . . . . ?
O2 S1 C9 C14 -178.08(18) . . . . ?
O1 S1 C9 C14 -50.8(2) . . . . ?
C1 S1 C9 C14 66.2(2) . . . . ?
O2 S1 C9 C10 -52.9(2) . . . . ?
O1 S1 C9 C10 74.38(19) . . . . ?
C1 S1 C9 C10 -168.59(17) . . . . ?
C14 C9 C10 C11 -56.2(3) . . . . ?
S1 C9 C10 C11 179.0(2) . . . . ?
C9 C10 C11 C12 56.9(4) . . . . ?
C10 C11 C12 C13 -57.5(4) . . . . ?
C11 C12 C13 C14 56.5(4) . . . . ?
C10 C9 C14 C13 54.7(3) . . . . ?
S1 C9 C14 C13 178.9(2) . . . . ?
C12 C13 C14 C9 -54.7(4) . . . . ?
O3 S2 C15 C16 -148.2(2) . . . . ?
O4 S2 C15 C16 -19.7(3) . . . . ?
C23 S2 C15 C16 98.5(3) . . . . ?
S2 C15 C16 N2 2.0(4) . . . . ?
S2 C15 C16 C17 178.30(17) . . . . ?
N2 C16 C17 C18 -133.8(3) . . . . ?
C15 C16 C17 C18 49.5(3) . . . . ?
N2 C16 C17 C22 48.2(3) . . . . ?
C15 C16 C17 C22 -128.5(3) . . . . ?
C22 C17 C18 C19 0.2(4) . . . . ?
C16 C17 C18 C19 -177.8(2) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C17 1.8(4) . . . . ?
C18 C17 C22 C21 -1.6(4) . . . . ?
C16 C17 C22 C21 176.5(2) . . . . ?
O3 S2 C23 C24 50.8(3) . . . . ?
O4 S2 C23 C24 -76.5(3) . . . . ?
C15 S2 C23 C24 165.7(2) . . . . ?
O3 S2 C23 C28 175.6(3) . . . . ?
O4 S2 C23 C28 48.3(3) . . . . ?
C15 S2 C23 C28 -69.5(3) . . . . ?
C28 C23 C24 C25 59.0(5) . . . . ?
S2 C23 C24 C25 -177.9(3) . . . . ?
C23 C24 C25 C26 -56.4(5) . . . . ?
C24 C25 C26 C27 57.5(6) . . . . ?
C25 C26 C27 C28 -57.8(7) . . . . ?
C24 C23 C28 C27 -58.1(5) . . . . ?
S2 C23 C28 C27 177.8(3) . . . . ?
C26 C27 C28 C23 57.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.87(3) 2.19(3) 2.850(3) 132(3) .
N1 H1B O4 0.91(4) 2.25(4) 3.120(3) 159(3) 1_655
N2 H2A O1 0.81(3) 2.30(3) 3.060(3) 157(3) .
N2 H2B O4 0.83(3) 2.21(3) 2.841(3) 132(3) .

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.057

