# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_mo_d8v20438_0m
_database_code_depnum_ccdc_archive 'CCDC 2124706'
loop_
_audit_author_name
_audit_author_address
Yang
;ECUST
China
;
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H24 N2 O3 S'
_chemical_formula_weight         480.56

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'

_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                   9.3577(3)
_cell_length_b                   11.4290(3)
_cell_length_c                   12.3964(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.2730(10)
_cell_angle_gamma                90
_cell_volume                     1258.93(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8767
_cell_measurement_theta_min      4.584
_cell_measurement_theta_max      54.891

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            18025
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4916
_reflns_number_gt                4251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.992

_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-2013 (Sheldrick, 2013)'
_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)+(0.0569P)²+0.1131P] 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
_refine_ls_extinction_coef       0.065(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1770 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.00(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4916
_refine_ls_number_parameters     326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.30354(9) 0.49929(8) 0.55583(7) 0.0563(3) Uani 1 1 d . . . . .
O1 O 0.4684(2) 0.4925(2) 0.37100(15) 0.0505(5) Uani 1 1 d . . . . .
O2 O 0.3177(3) 0.6165(2) 0.5216(2) 0.0636(6) Uani 1 1 d . . . . .
O3 O 0.2897(3) 0.4753(3) 0.6650(2) 0.0823(8) Uani 1 1 d . . . . .
N1 N 0.4525(3) 0.4294(2) 0.5481(2) 0.0553(7) Uani 1 1 d . . . . .
N2 N 1.0348(5) 0.2736(5) 0.8156(4) 0.1209(17) Uani 1 1 d . . . . .
C1 C 0.5786(3) 0.5297(3) 0.3264(2) 0.0491(7) Uani 1 1 d . . . . .
C2 C 0.7119(4) 0.5318(3) 0.4088(3) 0.0517(7) Uani 1 1 d . . . . .
H2 H 0.8035 0.5533 0.4002 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6883(3) 0.4953(3) 0.5122(2) 0.0484(6) Uani 1 1 d . . . . .
C4 C 0.5397(3) 0.4735(3) 0.4844(2) 0.0493(7) Uani 1 1 d . . . . .
C5 C 0.5023(4) 0.3196(3) 0.6121(3) 0.0636(9) Uani 1 1 d . . . . .
H5A H 0.5113 0.2590 0.5598 0.076 Uiso 1 1 calc R U . . .
H5B H 0.4264 0.2948 0.6455 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6506(5) 0.3322(3) 0.7047(3) 0.0626(9) Uani 1 1 d . . . . .
C7 C 0.7874(4) 0.3474(3) 0.6661(3) 0.0627(9) Uani 1 1 d . . . . .
H7 H 0.7725 0.2960 0.6001 0.075 Uiso 1 1 calc R U . . .
C8 C 0.8071(3) 0.4743(3) 0.6249(2) 0.0548(8) Uani 1 1 d . . . . .
H8 H 0.9041 0.4756 0.6104 0.066 Uiso 1 1 calc R U . . .
C9 C 0.8158(4) 0.5672(3) 0.7150(3) 0.0531(8) Uani 1 1 d . . . . .
C10 C 0.9447(5) 0.5760(4) 0.8074(3) 0.0756(11) Uani 1 1 d . . . . .
H10 H 1.0263 0.5274 0.8128 0.091 Uiso 1 1 calc R U . . .
C11 C 0.9523(6) 0.6569(5) 0.8919(4) 0.0873(13) Uani 1 1 d . . . . .
H11 H 1.0383 0.6608 0.9548 0.105 Uiso 1 1 calc R U . . .
C12 C 0.8357(6) 0.7309(4) 0.8841(3) 0.0832(13) Uani 1 1 d . . . . .
H12 H 0.8429 0.7861 0.9407 0.100 Uiso 1 1 calc R U . . .
C13 C 0.7075(5) 0.7238(4) 0.7927(4) 0.0780(11) Uani 1 1 d . . . . .
H13 H 0.6270 0.7738 0.7871 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6985(4) 0.6416(3) 0.7088(3) 0.0637(9) Uani 1 1 d . . . . .
H14 H 0.6113 0.6368 0.6470 0.076 Uiso 1 1 calc R U . . .
C15 C 0.9264(5) 0.3074(4) 0.7523(4) 0.0849(13) Uani 1 1 d . . . . .
C16 C 0.6579(8) 0.3295(5) 0.8136(4) 0.0900(14) Uani 1 1 d . . . . .
C17 C 0.5341(4) 0.5498(3) 0.2042(3) 0.0588(8) Uani 1 1 d . . . . .
C18 C 0.6354(5) 0.5998(5) 0.1579(3) 0.0908(15) Uani 1 1 d . . . . .
H18 H 0.7262 0.6291 0.2052 0.109 Uiso 1 1 calc R U . . .
C19 C 0.6030(7) 0.6067(7) 0.0419(4) 0.129(3) Uani 1 1 d . . . . .
H19 H 0.6731 0.6396 0.0116 0.155 Uiso 1 1 calc R U . . .
C20 C 0.4713(8) 0.5666(7) -0.0287(4) 0.127(2) Uani 1 1 d . . . . .
H20 H 0.4515 0.5708 -0.1069 0.153 Uiso 1 1 calc R U . . .
C21 C 0.3658(7) 0.5193(5) 0.0157(4) 0.1036(18) Uani 1 1 d . . . . .
H21 H 0.2745 0.4925 -0.0329 0.124 Uiso 1 1 calc R U . . .
C22 C 0.3956(5) 0.5118(4) 0.1323(3) 0.0719(10) Uani 1 1 d . . . . .
H22 H 0.3238 0.4816 0.1622 0.086 Uiso 1 1 calc R U . . .
C23 C 0.1503(4) 0.4344(3) 0.4552(3) 0.0605(9) Uani 1 1 d . . . . .
C24 C 0.1022(4) 0.4773(4) 0.3454(3) 0.0719(11) Uani 1 1 d . . . . .
H24 H 0.1512 0.5398 0.3243 0.086 Uiso 1 1 calc R U . . .
C25 C -0.0222(5) 0.4242(5) 0.2669(4) 0.0934(15) Uani 1 1 d . . . . .
H25 H -0.0561 0.4515 0.1925 0.112 Uiso 1 1 calc R U . . .
C26 C -0.0958(5) 0.3309(5) 0.2989(6) 0.0986(17) Uani 1 1 d . . . . .
C27 C -0.0432(6) 0.2908(5) 0.4080(6) 0.1047(18) Uani 1 1 d . . . . .
H27 H -0.0913 0.2279 0.4294 0.126 Uiso 1 1 calc R U . . .
C28 C 0.0784(5) 0.3406(4) 0.4868(5) 0.0821(12) Uani 1 1 d . . . . .
H28 H 0.1124 0.3118 0.5606 0.098 Uiso 1 1 calc R U . . .
C29 C -0.2355(6) 0.2800(6) 0.2130(7) 0.145(3) Uani 1 1 d . . . . .
H29A H -0.2530 0.3187 0.1412 0.217 Uiso 1 1 calc R U . . .
H29B H -0.3207 0.2914 0.2392 0.217 Uiso 1 1 calc R U . . .
H29C H -0.2210 0.1979 0.2041 0.217 Uiso 1 1 calc R U . . .
H16A H 0.756(6) 0.339(5) 0.874(4) 0.097(15) Uiso 1 1 d . . . . .
H16B H 0.561(7) 0.323(6) 0.828(5) 0.12(2) Uiso 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
S1 O2 1.423(3) . ?
S1 O3 1.425(3) . ?
S1 N1 1.635(3) . ?
S1 C23 1.744(4) . ?
O1 C4 1.371(3) . ?
O1 C1 1.381(4) . ?
N1 C4 1.396(4) . ?
N1 C5 1.480(4) . ?
N2 C15 1.138(5) . ?
C1 C2 1.342(4) . ?
C1 C17 1.459(4) . ?
C2 C3 1.429(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.347(4) . ?
C3 C8 1.506(4) . ?
C5 C6 1.505(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C16 1.330(6) . ?
C6 C7 1.511(6) . ?
C7 C15 1.473(5) . ?
C7 C8 1.568(5) . ?
C7 H7 0.9800 . ?
C8 C9 1.525(5) . ?
C8 H8 0.9800 . ?
C9 C14 1.371(5) . ?
C9 C10 1.382(5) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16A 0.99(5) . ?
C16 H16B 0.98(6) . ?
C17 C18 1.378(6) . ?
C17 C22 1.391(5) . ?
C18 C19 1.376(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.349(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.382(5) . ?
C23 C28 1.386(5) . ?
C24 C25 1.400(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(9) . ?
C26 C29 1.520(7) . ?
C27 C28 1.370(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O2 S1 O3 120.56(18) . . ?
O2 S1 N1 106.34(14) . . ?
O3 S1 N1 107.11(16) . . ?
O2 S1 C23 108.61(17) . . ?
O3 S1 C23 107.36(18) . . ?
N1 S1 C23 105.99(16) . . ?
C4 O1 C1 105.9(2) . . ?
C4 N1 C5 117.9(3) . . ?
C4 N1 S1 121.2(2) . . ?
C5 N1 S1 120.9(2) . . ?
C2 C1 O1 109.5(3) . . ?
C2 C1 C17 133.0(3) . . ?
O1 C1 C17 117.3(3) . . ?
C1 C2 C3 108.0(3) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
C4 C3 C2 105.2(2) . . ?
C4 C3 C8 127.6(3) . . ?
C2 C3 C8 127.0(3) . . ?
C3 C4 O1 111.4(2) . . ?
C3 C4 N1 131.4(3) . . ?
O1 C4 N1 117.0(3) . . ?
N1 C5 C6 112.8(3) . . ?
N1 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C16 C6 C5 120.9(4) . . ?
C16 C6 C7 123.0(4) . . ?
C5 C6 C7 116.1(3) . . ?
C15 C7 C6 112.2(3) . . ?
C15 C7 C8 110.9(3) . . ?
C6 C7 C8 114.0(3) . . ?
C15 C7 H7 106.4 . . ?
C6 C7 H7 106.4 . . ?
C8 C7 H7 106.4 . . ?
C3 C8 C9 115.0(3) . . ?
C3 C8 C7 108.8(3) . . ?
C9 C8 C7 113.0(3) . . ?
C3 C8 H8 106.5 . . ?
C9 C8 H8 106.5 . . ?
C7 C8 H8 106.5 . . ?
C14 C9 C10 118.4(3) . . ?
C14 C9 C8 122.2(3) . . ?
C10 C9 C8 119.4(3) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 121.3(3) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N2 C15 C7 177.2(5) . . ?
C6 C16 H16A 120(3) . . ?
C6 C16 H16B 116(3) . . ?
H16A C16 H16B 124(4) . . ?
C18 C17 C22 119.2(3) . . ?
C18 C17 C1 119.2(3) . . ?
C22 C17 C1 121.4(3) . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 119.4(5) . . ?
C21 C22 H22 120.3 . . ?
C17 C22 H22 120.3 . . ?
C24 C23 C28 121.0(4) . . ?
C24 C23 S1 119.7(3) . . ?
C28 C23 S1 119.3(3) . . ?
C23 C24 C25 118.3(4) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 118.9(5) . . ?
C27 C26 C29 122.0(6) . . ?
C25 C26 C29 119.1(7) . . ?
C26 C27 C28 121.9(5) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C23 119.2(5) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
O2 S1 N1 C4 -18.4(3) . . . . ?
O3 S1 N1 C4 -148.5(3) . . . . ?
C23 S1 N1 C4 97.1(3) . . . . ?
O2 S1 N1 C5 159.3(3) . . . . ?
O3 S1 N1 C5 29.2(3) . . . . ?
C23 S1 N1 C5 -85.2(3) . . . . ?
C4 O1 C1 C2 0.8(3) . . . . ?
C4 O1 C1 C17 176.5(3) . . . . ?
O1 C1 C2 C3 -0.4(4) . . . . ?
C17 C1 C2 C3 -175.2(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C8 174.4(3) . . . . ?
C2 C3 C4 O1 0.6(4) . . . . ?
C8 C3 C4 O1 -173.8(3) . . . . ?
C2 C3 C4 N1 176.0(3) . . . . ?
C8 C3 C4 N1 1.6(6) . . . . ?
C1 O1 C4 C3 -0.9(3) . . . . ?
C1 O1 C4 N1 -177.0(3) . . . . ?
C5 N1 C4 C3 -51.1(5) . . . . ?
S1 N1 C4 C3 126.7(4) . . . . ?
C5 N1 C4 O1 124.1(3) . . . . ?
S1 N1 C4 O1 -58.1(4) . . . . ?
C4 N1 C5 C6 64.8(4) . . . . ?
S1 N1 C5 C6 -113.0(3) . . . . ?
N1 C5 C6 C16 110.1(4) . . . . ?
N1 C5 C6 C7 -70.1(4) . . . . ?
C16 C6 C7 C15 25.2(5) . . . . ?
C5 C6 C7 C15 -154.5(3) . . . . ?
C16 C6 C7 C8 -101.8(4) . . . . ?
C5 C6 C7 C8 78.5(4) . . . . ?
C4 C3 C8 C9 -79.8(5) . . . . ?
C2 C3 C8 C9 107.0(4) . . . . ?
C4 C3 C8 C7 48.1(5) . . . . ?
C2 C3 C8 C7 -125.2(4) . . . . ?
C15 C7 C8 C3 160.5(3) . . . . ?
C6 C7 C8 C3 -71.7(3) . . . . ?
C15 C7 C8 C9 -70.5(4) . . . . ?
C6 C7 C8 C9 57.2(4) . . . . ?
C3 C8 C9 C14 20.0(5) . . . . ?
C7 C8 C9 C14 -105.7(4) . . . . ?
C3 C8 C9 C10 -161.2(3) . . . . ?
C7 C8 C9 C10 73.1(4) . . . . ?
C14 C9 C10 C11 1.2(6) . . . . ?
C8 C9 C10 C11 -177.7(4) . . . . ?
C9 C10 C11 C12 -1.8(7) . . . . ?
C10 C11 C12 C13 1.4(7) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C10 C9 C14 C13 -0.2(6) . . . . ?
C8 C9 C14 C13 178.6(4) . . . . ?
C12 C13 C14 C9 -0.2(7) . . . . ?
C2 C1 C17 C18 -13.1(6) . . . . ?
O1 C1 C17 C18 172.5(4) . . . . ?
C2 C1 C17 C22 162.1(3) . . . . ?
O1 C1 C17 C22 -12.3(5) . . . . ?
C22 C17 C18 C19 -3.2(7) . . . . ?
C1 C17 C18 C19 172.1(5) . . . . ?
C17 C18 C19 C20 1.1(10) . . . . ?
C18 C19 C20 C21 1.0(11) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C20 C21 C22 C17 -1.5(7) . . . . ?
C18 C17 C22 C21 3.4(6) . . . . ?
C1 C17 C22 C21 -171.8(4) . . . . ?
O2 S1 C23 C24 23.9(3) . . . . ?
O3 S1 C23 C24 155.8(3) . . . . ?
N1 S1 C23 C24 -90.0(3) . . . . ?
O2 S1 C23 C28 -155.9(3) . . . . ?
O3 S1 C23 C28 -24.1(4) . . . . ?
N1 S1 C23 C28 90.1(3) . . . . ?
C28 C23 C24 C25 0.6(6) . . . . ?
S1 C23 C24 C25 -179.3(3) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C27 -1.0(7) . . . . ?
C24 C25 C26 C29 176.7(4) . . . . ?
C25 C26 C27 C28 0.8(8) . . . . ?
C29 C26 C27 C28 -176.8(5) . . . . ?
C26 C27 C28 C23 0.0(7) . . . . ?
C24 C23 C28 C27 -0.7(6) . . . . ?
S1 C23 C28 C27 179.1(3) . . . . ?

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
C7 H7 O2 0.98 2.53 3.451(4) 156.5 2_646

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.034

_shelxl_version_number           2013-4

