# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_d8v18637
_database_code_depnum_ccdc_archive 'CCDC 1910929'
loop_
_audit_author_name
_audit_author_address
'Xu-heng Yang'
;National University of Defense Technology
China
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H25 N O2 S'
_chemical_formula_weight         391.51

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.3035(4)
_cell_length_b                   9.6639(6)
_cell_length_c                   13.7416(7)
_cell_angle_alpha                85.085(2)
_cell_angle_beta                 70.963(2)
_cell_angle_gamma                67.2140(10)
_cell_volume                     1075.59(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7531
_cell_measurement_theta_min      4.993
_cell_measurement_theta_max      54.283

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            17792
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4181
_reflns_number_gt                3392
_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-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)+(0.0468P)²+0.3186P] 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       0.061(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4181
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.021
_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 0.27791(5) 0.52363(5) 0.84863(3) 0.05173(18) Uani 1 1 d . . . . .
O1 O 0.11897(16) 0.60295(16) 0.92034(11) 0.0701(4) Uani 1 1 d . . . . .
O2 O 0.37366(17) 0.60368(14) 0.78765(10) 0.0631(4) Uani 1 1 d . . . . .
N1 N 0.24961(17) 0.42988(18) 0.76829(11) 0.0532(4) Uani 1 1 d . . . . .
C1 C 0.1158(3) 0.3736(3) 0.80111(17) 0.0742(6) Uani 1 1 d . . . . .
H1A H 0.0726 0.3792 0.8758 0.089 Uiso 1 1 calc R U . . .
H1B H 0.1591 0.2690 0.7781 0.089 Uiso 1 1 calc R U . . .
C2 C -0.0226(3) 0.4634(4) 0.7579(2) 0.0997(9) Uani 1 1 d . . . . .
H2A H -0.1097 0.4253 0.7847 0.120 Uiso 1 1 calc R U . . .
H2B H -0.0670 0.5671 0.7832 0.120 Uiso 1 1 calc R U . . .
C3 C 0.0250(3) 0.4604(3) 0.6416(2) 0.0917(8) Uani 1 1 d . . . . .
H3A H 0.0622 0.3576 0.6163 0.110 Uiso 1 1 calc R U . . .
H3B H -0.0722 0.5192 0.6224 0.110 Uiso 1 1 calc R U . . .
C4 C 0.1577(3) 0.5201(2) 0.58887(17) 0.0706(6) Uani 1 1 d . . . . .
H4A H 0.1554 0.5442 0.5193 0.085 Uiso 1 1 calc R U . . .
H4B H 0.1325 0.6127 0.6250 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3281(2) 0.4145(2) 0.58371(14) 0.0513(4) Uani 1 1 d . . . . .
C6 C 0.3716(2) 0.37712(19) 0.66914(13) 0.0486(4) Uani 1 1 d . . . . .
C7 C 0.5329(2) 0.2781(2) 0.66829(14) 0.0545(4) Uani 1 1 d . . . . .
C8 C 0.6670(2) 0.1976(2) 0.67073(15) 0.0587(5) Uani 1 1 d . . . . .
C9 C 0.8253(2) 0.1007(2) 0.67705(15) 0.0540(5) Uani 1 1 d . . . . .
C10 C 0.8361(3) 0.0070(2) 0.75856(18) 0.0739(6) Uani 1 1 d . . . . .
H10 H 0.7406 0.0064 0.8084 0.089 Uiso 1 1 calc R U . . .
C11 C 0.9879(3) -0.0859(3) 0.76647(19) 0.0815(7) Uani 1 1 d . . . . .
H11 H 0.9936 -0.1486 0.8215 0.098 Uiso 1 1 calc R U . . .
C12 C 1.1281(3) -0.0864(3) 0.6946(2) 0.0768(6) Uani 1 1 d . . . . .
H12 H 1.2298 -0.1486 0.7005 0.092 Uiso 1 1 calc R U . . .
C13 C 1.1193(3) 0.0050(3) 0.6135(2) 0.0825(7) Uani 1 1 d . . . . .
H13 H 1.2156 0.0039 0.5637 0.099 Uiso 1 1 calc R U . . .
C14 C 0.9687(2) 0.0990(2) 0.60462(18) 0.0685(6) Uani 1 1 d . . . . .
H14 H 0.9644 0.1615 0.5494 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4458(3) 0.3434(2) 0.48017(15) 0.0621(5) Uani 1 1 d . . . . .
H15A H 0.4362 0.4186 0.4286 0.074 Uiso 1 1 calc R U . . .
H15B H 0.5576 0.3057 0.4824 0.074 Uiso 1 1 calc R U . . .
C16 C 0.4113(3) 0.2179(3) 0.45066(18) 0.0758(6) Uani 1 1 d . . . . .
H16 H 0.4094 0.1424 0.4972 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3835(4) 0.2037(5) 0.3664(3) 0.1080(11) Uani 1 1 d . . . . .
C18 C 0.3965(2) 0.39429(19) 0.91818(13) 0.0491(4) Uani 1 1 d . . . . .
C19 C 0.3257(3) 0.3165(2) 0.99446(16) 0.0683(6) Uani 1 1 d . . . . .
H19 H 0.2150 0.3329 1.0104 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4212(3) 0.2139(3) 1.04685(19) 0.0833(7) Uani 1 1 d . . . . .
H20 H 0.3737 0.1603 1.0976 0.100 Uiso 1 1 calc R U . . .
C21 C 0.5843(3) 0.1885(2) 1.02641(17) 0.0722(6) Uani 1 1 d . . . . .
C22 C 0.6502(3) 0.2712(3) 0.95264(18) 0.0739(6) Uani 1 1 d . . . . .
H22 H 0.7594 0.2583 0.9392 0.089 Uiso 1 1 calc R U . . .
C23 C 0.5583(2) 0.3738(2) 0.89753(16) 0.0639(5) Uani 1 1 d . . . . .
H23 H 0.6057 0.4281 0.8472 0.077 Uiso 1 1 calc R U . . .
C24 C 0.6879(4) 0.0741(3) 1.0839(2) 0.1086(10) Uani 1 1 d . . . . .
H24A H 0.7145 0.1251 1.1283 0.163 Uiso 1 1 calc R U . . .
H24B H 0.7875 0.0082 1.0353 0.163 Uiso 1 1 calc R U . . .
H24C H 0.6274 0.0165 1.1244 0.163 Uiso 1 1 calc R U . . .
H17A H 0.360(4) 0.120(4) 0.355(3) 0.139(12) Uiso 1 1 d . . . . .
H17B H 0.384(4) 0.290(4) 0.318(3) 0.132(13) 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 1.4247(14) . ?
S1 O1 1.4305(14) . ?
S1 N1 1.6293(15) . ?
S1 C18 1.7629(17) . ?
N1 C6 1.437(2) . ?
N1 C1 1.471(2) . ?
C1 C2 1.519(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.513(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.509(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.499(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.340(2) . ?
C5 C15 1.505(3) . ?
C6 C7 1.430(2) . ?
C7 C8 1.197(2) . ?
C8 C9 1.434(2) . ?
C9 C14 1.375(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.486(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.295(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.95(4) . ?
C17 H17B 1.02(3) . ?
C18 C23 1.373(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(3) . ?
C21 C24 1.515(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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 O1 120.29(9) . . ?
O2 S1 N1 106.48(8) . . ?
O1 S1 N1 106.28(8) . . ?
O2 S1 C18 107.53(8) . . ?
O1 S1 C18 107.38(8) . . ?
N1 S1 C18 108.43(8) . . ?
C6 N1 C1 117.58(15) . . ?
C6 N1 S1 120.35(11) . . ?
C1 N1 S1 121.16(13) . . ?
N1 C1 C2 111.8(2) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 115.4(2) . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 114.49(19) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C3 114.65(19) . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 121.27(17) . . ?
C6 C5 C15 120.83(17) . . ?
C4 C5 C15 117.77(16) . . ?
C5 C6 C7 123.44(17) . . ?
C5 C6 N1 119.51(15) . . ?
C7 C6 N1 116.92(15) . . ?
C8 C7 C6 177.7(2) . . ?
C7 C8 C9 178.2(2) . . ?
C14 C9 C10 118.35(18) . . ?
C14 C9 C8 121.86(18) . . ?
C10 C9 C8 119.79(18) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.3(2) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C5 111.13(17) . . ?
C16 C15 H15A 109.4 . . ?
C5 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C5 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 126.3(3) . . ?
C17 C16 H16 116.9 . . ?
C15 C16 H16 116.9 . . ?
C16 C17 H17A 120(2) . . ?
C16 C17 H17B 114.7(19) . . ?
H17A C17 H17B 125(3) . . ?
C23 C18 C19 120.24(18) . . ?
C23 C18 S1 119.85(15) . . ?
C19 C18 S1 119.90(14) . . ?
C18 C19 C20 119.0(2) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 122.1(2) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 C20 117.68(19) . . ?
C22 C21 C24 120.9(2) . . ?
C20 C21 C24 121.4(2) . . ?
C21 C22 C23 121.7(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 119.2(2) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 C6 30.77(15) . . . . ?
O1 S1 N1 C6 160.15(13) . . . . ?
C18 S1 N1 C6 -84.68(15) . . . . ?
O2 S1 N1 C1 -160.36(15) . . . . ?
O1 S1 N1 C1 -30.99(18) . . . . ?
C18 S1 N1 C1 84.19(17) . . . . ?
C6 N1 C1 C2 -83.8(2) . . . . ?
S1 N1 C1 C2 106.99(19) . . . . ?
N1 C1 C2 C3 61.1(3) . . . . ?
C1 C2 C3 C4 -59.5(3) . . . . ?
C2 C3 C4 C5 76.5(3) . . . . ?
C3 C4 C5 C6 -66.7(2) . . . . ?
C3 C4 C5 C15 109.2(2) . . . . ?
C4 C5 C6 C7 -179.40(17) . . . . ?
C15 C5 C6 C7 4.8(3) . . . . ?
C4 C5 C6 N1 4.8(3) . . . . ?
C15 C5 C6 N1 -170.99(16) . . . . ?
C1 N1 C6 C5 65.8(2) . . . . ?
S1 N1 C6 C5 -124.98(16) . . . . ?
C1 N1 C6 C7 -110.31(19) . . . . ?
S1 N1 C6 C7 58.9(2) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C8 C9 C10 C11 -179.2(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C10 C9 C14 C13 0.4(3) . . . . ?
C8 C9 C14 C13 179.5(2) . . . . ?
C12 C13 C14 C9 -0.7(4) . . . . ?
C6 C5 C15 C16 98.3(2) . . . . ?
C4 C5 C15 C16 -77.6(2) . . . . ?
C5 C15 C16 C17 125.3(3) . . . . ?
O2 S1 C18 C23 -7.81(18) . . . . ?
O1 S1 C18 C23 -138.59(16) . . . . ?
N1 S1 C18 C23 106.95(16) . . . . ?
O2 S1 C18 C19 170.83(16) . . . . ?
O1 S1 C18 C19 40.05(18) . . . . ?
N1 S1 C18 C19 -74.41(17) . . . . ?
C23 C18 C19 C20 -2.4(3) . . . . ?
S1 C18 C19 C20 178.92(17) . . . . ?
C18 C19 C20 C21 1.0(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C19 C20 C21 C24 -179.3(2) . . . . ?
C20 C21 C22 C23 -2.1(3) . . . . ?
C24 C21 C22 C23 178.4(2) . . . . ?
C19 C18 C23 C22 1.6(3) . . . . ?
S1 C18 C23 C22 -179.76(16) . . . . ?
C21 C22 C23 C18 0.7(3) . . . . ?

_refine_diff_density_max         0.195
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.030

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_2010226ZH_ZNZ7828_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1910931'
loop_
_audit_author_name
_audit_author_address
'Xu-heng Yang'
;National University of Defense Technology
China
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H29 N O2 S'
_chemical_formula_weight         419.56

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           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                   9.161(3)
_cell_length_b                   20.083(6)
_cell_length_c                   12.559(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.934(4)
_cell_angle_gamma                90
_cell_volume                     2307.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3249
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.16

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            11777
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4055
_reflns_number_gt                2932
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0659P)²+1.1237P] 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         4055
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

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 0.3327(3) 0.35513(15) 0.4164(2) 0.0592(7) Uani 1 1 d . . . . .
H1 H 0.254885 0.327800 0.432384 0.071 Uiso 1 1 calc R U . . .
C2 C 0.3547(4) 0.37187(16) 0.3119(2) 0.0691(8) Uani 1 1 d . . . . .
H2 H 0.291463 0.355813 0.257577 0.083 Uiso 1 1 calc R U . . .
C3 C 0.4694(4) 0.41204(15) 0.2877(2) 0.0667(8) Uani 1 1 d . . . . .
H3 H 0.484258 0.422764 0.217053 0.080 Uiso 1 1 calc R U . . .
C4 C 0.5614(3) 0.43625(15) 0.3669(3) 0.0662(8) Uani 1 1 d . . . . .
H4 H 0.638124 0.464043 0.350183 0.079 Uiso 1 1 calc R U . . .
C5 C 0.5419(3) 0.41996(13) 0.4716(2) 0.0549(7) Uani 1 1 d . . . . .
H5 H 0.605921 0.436353 0.525136 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4266(3) 0.37901(12) 0.49746(19) 0.0441(6) Uani 1 1 d . . . . .
C7 C 0.4051(3) 0.36067(12) 0.6054(2) 0.0475(6) Uani 1 1 d . . . . .
C8 C 0.3852(3) 0.34315(12) 0.6942(2) 0.0457(6) Uani 1 1 d . . . . .
C9 C 0.3544(3) 0.32406(12) 0.80065(19) 0.0444(6) Uani 1 1 d . . . . .
C10 C 0.2746(3) 0.27095(13) 0.8229(2) 0.0534(7) Uani 1 1 d . . . . .
C11 C 0.2222(3) 0.22410(15) 0.7351(2) 0.0687(8) Uani 1 1 d . . . . .
H11A H 0.122335 0.211145 0.747048 0.082 Uiso 1 1 calc R U . . .
H11B H 0.221737 0.247596 0.667639 0.082 Uiso 1 1 calc R U . . .
C12 C 0.3127(4) 0.16300(17) 0.7274(3) 0.0764(9) Uani 1 1 d . . . . .
H12 H 0.278263 0.130681 0.679415 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4335(4) 0.15005(19) 0.7801(3) 0.0882(11) Uani 1 1 d . . . . .
H13A H 0.472769 0.180691 0.829129 0.106 Uiso 1 1 calc R U . . .
H13B H 0.481616 0.110045 0.769074 0.106 Uiso 1 1 calc R U . . .
C14 C 0.2333(4) 0.25343(17) 0.9332(3) 0.0750(9) Uani 1 1 d . . . . .
H14A H 0.317699 0.260316 0.981724 0.090 Uiso 1 1 calc R U . A 1
H14B H 0.209192 0.206413 0.934803 0.090 Uiso 1 1 calc R U . A 1
C15 C 0.1060(5) 0.2924(2) 0.9739(3) 0.1053(13) Uani 0.6 1 d . . P B 1
H15A H 0.054577 0.264927 1.023257 0.126 Uiso 0.6 1 calc R U P B 1
H15B H 0.038362 0.303265 0.914510 0.126 Uiso 0.6 1 calc R U P B 1
C16 C 0.1568(7) 0.3585(4) 1.0316(4) 0.090(2) Uani 0.6 1 d . . P B 1
H16A H 0.113802 0.359317 1.100615 0.107 Uiso 0.6 1 calc R U P B 1
H16B H 0.261894 0.355958 1.044797 0.107 Uiso 0.6 1 calc R U P B 1
C17 C 0.1250(5) 0.4196(3) 0.9811(5) 0.1201(17) Uani 0.6 1 d . . P B 1
H17A H 0.150585 0.454094 1.032795 0.144 Uiso 0.6 1 calc R U P B 1
H17B H 0.019639 0.421338 0.968894 0.144 Uiso 0.6 1 calc R U P B 1
C18 C 0.1909(4) 0.4406(2) 0.8762(4) 0.1016(13) Uani 1 1 d . . . . .
H18A H 0.150451 0.412246 0.819514 0.122 Uiso 1 1 calc R U . B 1
H18B H 0.160154 0.485866 0.859897 0.122 Uiso 1 1 calc R U . B 1
C19 C 0.3536(3) 0.43759(14) 0.8755(2) 0.0627(8) Uani 1 1 d . . . . .
H19A H 0.385294 0.457151 0.809974 0.075 Uiso 1 1 calc R U . . .
H19B H 0.395525 0.463543 0.934637 0.075 Uiso 1 1 calc R U . . .
C20 C 0.8805(3) 0.3949(2) 0.6673(3) 0.0804(10) Uani 1 1 d . . . . .
C21 C 0.8428(4) 0.3314(2) 0.6941(3) 0.0799(10) Uani 1 1 d . . . . .
H21 H 0.880907 0.295800 0.657170 0.096 Uiso 1 1 calc R U . . .
C22 C 0.7497(3) 0.31893(16) 0.7747(2) 0.0652(8) Uani 1 1 d . . . . .
H22 H 0.724314 0.275412 0.790978 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6947(3) 0.37130(13) 0.8308(2) 0.0508(7) Uani 1 1 d . . . . .
C24 C 0.7305(3) 0.43539(16) 0.8051(3) 0.0666(8) Uani 1 1 d . . . . .
H24 H 0.693305 0.470994 0.842537 0.080 Uiso 1 1 calc R U . . .
C25 C 0.8224(4) 0.44659(19) 0.7233(3) 0.0822(10) Uani 1 1 d . . . . .
H25 H 0.845562 0.490139 0.705496 0.099 Uiso 1 1 calc R U . . .
C26 C 0.9826(5) 0.4081(3) 0.5781(4) 0.1277(18) Uani 1 1 d . . . . .
H26A H 1.043589 0.369884 0.568938 0.192 Uiso 1 1 calc R U . . .
H26B H 1.042652 0.446084 0.595972 0.192 Uiso 1 1 calc R U . . .
H26C H 0.926120 0.416717 0.513082 0.192 Uiso 1 1 calc R U . . .
C15' C 0.1060(5) 0.2924(2) 0.9739(3) 0.1053(13) Uani 0.4 1 d . . P B 2
H15C H 0.020762 0.268410 0.945593 0.126 Uiso 0.4 1 calc R U P B 2
H15D H 0.110990 0.283452 1.049915 0.126 Uiso 0.4 1 calc R U P B 2
C16' C 0.0667(10) 0.3541(5) 0.9676(10) 0.089(3) Uani 0.4 1 d . . P B 2
H16C H -0.014892 0.355074 1.013900 0.107 Uiso 0.4 1 calc R U P B 2
H16D H 0.022071 0.356316 0.896001 0.107 Uiso 0.4 1 calc R U P B 2
C17' C 0.1250(5) 0.4196(3) 0.9811(5) 0.1201(17) Uani 0.4 1 d . . P B 2
H17C H 0.199765 0.420025 1.038670 0.144 Uiso 0.4 1 calc R U P B 2
H17D H 0.048240 0.450316 0.998873 0.144 Uiso 0.4 1 calc R U P B 2
N1 N 0.4077(2) 0.36854(10) 0.88427(16) 0.0464(5) Uani 1 1 d . . . . .
O1 O 0.5863(2) 0.28712(10) 0.95951(16) 0.0702(6) Uani 1 1 d . . . . .
O2 O 0.6005(2) 0.40486(11) 1.01378(15) 0.0736(6) Uani 1 1 d . . . . .
S1 S 0.57482(7) 0.35577(3) 0.93321(5) 0.0538(2) 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 1.380(4) . ?
C1 C6 1.384(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(3) . ?
C7 C8 1.193(3) . ?
C8 C9 1.432(3) . ?
C9 C10 1.331(3) . ?
C9 N1 1.444(3) . ?
C10 C14 1.497(4) . ?
C10 C11 1.509(4) . ?
C11 C12 1.487(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.287(5) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9300 . ?
C13 H13B 0.9300 . ?
C14 C15' 1.515(5) . ?
C14 C15 1.515(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.570(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.405(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.537(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.493(5) . ?
C18 C17' 1.537(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N1 1.475(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.368(5) . ?
C20 C25 1.375(5) . ?
C20 C26 1.520(5) . ?
C21 C22 1.379(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(4) . ?
C23 S1 1.762(3) . ?
C24 C25 1.380(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C15' C16' 1.290(10) . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C16' C17' 1.427(11) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
N1 S1 1.641(2) . ?
O1 S1 1.420(2) . ?
O2 S1 1.424(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
C2 C1 C6 120.0(3) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 C7 119.9(2) . . ?
C5 C6 C7 121.2(2) . . ?
C8 C7 C6 177.6(3) . . ?
C7 C8 C9 177.0(3) . . ?
C10 C9 C8 123.2(2) . . ?
C10 C9 N1 120.8(2) . . ?
C8 C9 N1 115.9(2) . . ?
C9 C10 C14 123.4(3) . . ?
C9 C10 C11 120.3(2) . . ?
C14 C10 C11 116.3(2) . . ?
C12 C11 C10 113.9(2) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 127.0(3) . . ?
C13 C12 H12 116.5 . . ?
C11 C12 H12 116.5 . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
C10 C14 C15' 115.2(3) . . ?
C10 C14 C15 115.2(3) . . ?
C10 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C10 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 112.2(4) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 118.7(5) . . ?
C17 C16 H16A 107.6 . . ?
C15 C16 H16A 107.6 . . ?
C17 C16 H16B 107.6 . . ?
C15 C16 H16B 107.6 . . ?
H16A C16 H16B 107.1 . . ?
C16 C17 C18 123.1(4) . . ?
C16 C17 H17A 106.6 . . ?
C18 C17 H17A 106.6 . . ?
C16 C17 H17B 106.6 . . ?
C18 C17 H17B 106.6 . . ?
H17A C17 H17B 106.5 . . ?
C19 C18 C17' 115.4(4) . . ?
C19 C18 C17 115.4(4) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
N1 C19 C18 111.7(3) . . ?
N1 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C25 118.0(3) . . ?
C21 C20 C26 121.1(4) . . ?
C25 C20 C26 120.9(4) . . ?
C20 C21 C22 121.5(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 S1 120.2(2) . . ?
C22 C23 S1 119.8(2) . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 121.6(3) . . ?
C20 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16' C15' C14 133.8(5) . . ?
C16' C15' H15C 103.8 . . ?
C14 C15' H15C 103.8 . . ?
C16' C15' H15D 103.8 . . ?
C14 C15' H15D 103.8 . . ?
H15C C15' H15D 105.4 . . ?
C15' C16' C17' 140.9(9) . . ?
C15' C16' H16C 101.8 . . ?
C17' C16' H16C 101.8 . . ?
C15' C16' H16D 101.8 . . ?
C17' C16' H16D 101.8 . . ?
H16C C16' H16D 104.7 . . ?
C16' C17' C18 108.2(6) . . ?
C16' C17' H17C 110.1 . . ?
C18 C17' H17C 110.1 . . ?
C16' C17' H17D 110.1 . . ?
C18 C17' H17D 110.1 . . ?
H17C C17' H17D 108.4 . . ?
C9 N1 C19 115.3(2) . . ?
C9 N1 S1 116.71(16) . . ?
C19 N1 S1 118.56(17) . . ?
O1 S1 O2 119.96(13) . . ?
O1 S1 N1 107.17(11) . . ?
O2 S1 N1 105.96(12) . . ?
O1 S1 C23 107.48(13) . . ?
O2 S1 C23 108.06(13) . . ?
N1 S1 C23 107.66(11) . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.037



####################################################################### 
# 
# 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_dd18203_0m
_database_code_depnum_ccdc_archive 'CCDC 1910930'
loop_
_audit_author_name
_audit_author_address
'Xu-heng Yang'
;National University of Defense Technology
China
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H27 N O2 S'
_chemical_formula_weight         405.53

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.1582(2)
_cell_length_b                   11.9799(3)
_cell_length_c                   12.0459(3)
_cell_angle_alpha                113.1630(10)
_cell_angle_beta                 109.3030(10)
_cell_angle_gamma                97.3560(10)
_cell_volume                     1094.87(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8409
_cell_measurement_theta_min      4.905
_cell_measurement_theta_max      54.958

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            16240
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4273
_reflns_number_gt                3585
_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-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)+(0.0541P)²+0.2634P] 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       0.051(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4273
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.030
_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 0.17637(6) 0.76406(4) 0.31798(4) 0.05288(18) Uani 1 1 d . . . . .
O1 O 0.2522(2) 0.84791(13) 0.28184(14) 0.0763(4) Uani 1 1 d . . . . .
O2 O 0.01683(17) 0.67913(13) 0.23142(12) 0.0695(4) Uani 1 1 d . . . . .
N1 N 0.29481(16) 0.67638(12) 0.33818(12) 0.0464(3) Uani 1 1 d . . . . .
C1 C 0.4716(2) 0.73326(17) 0.40170(19) 0.0598(5) Uani 1 1 d . . . . .
H1A H 0.5106 0.7619 0.4965 0.072 Uiso 1 1 calc R U . . .
H1B H 0.4984 0.8067 0.3885 0.072 Uiso 1 1 calc R U . . .
C2 C 0.5550(2) 0.6388(2) 0.3448(2) 0.0665(5) Uani 1 1 d . . . . .
H2A H 0.5437 0.5734 0.3724 0.080 Uiso 1 1 calc R U . . .
H2B H 0.6697 0.6823 0.3821 0.080 Uiso 1 1 calc R U . . .
C3 C 0.4890(3) 0.5751(2) 0.1929(2) 0.0669(5) Uani 1 1 d . . . . .
H3A H 0.4364 0.6292 0.1623 0.080 Uiso 1 1 calc R U . . .
H3B H 0.5800 0.5705 0.1689 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3699(3) 0.44260(19) 0.11885(19) 0.0649(5) Uani 1 1 d . . . . .
H4A H 0.4205 0.3900 0.1537 0.078 Uiso 1 1 calc R U . . .
H4B H 0.3523 0.4074 0.0263 0.078 Uiso 1 1 calc R U . . .
C5 C 0.2043(2) 0.43053(17) 0.12416(16) 0.0554(4) Uani 1 1 d . . . . .
H5A H 0.1596 0.4915 0.1010 0.066 Uiso 1 1 calc R U . . .
H5B H 0.1327 0.3463 0.0568 0.066 Uiso 1 1 calc R U . . .
C6 C 0.20324(19) 0.45100(15) 0.25584(15) 0.0467(4) Uani 1 1 d . . . . .
C7 C 0.23885(19) 0.56749(15) 0.35421(15) 0.0432(4) Uani 1 1 d . . . . .
C8 C 0.2422(2) 0.59538(15) 0.48231(15) 0.0470(4) Uani 1 1 d . . . . .
C9 C 0.2481(2) 0.62611(16) 0.59126(16) 0.0489(4) Uani 1 1 d . . . . .
C10 C 0.25713(19) 0.66607(16) 0.72314(15) 0.0451(4) Uani 1 1 d . . . . .
C11 C 0.1980(2) 0.57916(17) 0.75897(17) 0.0523(4) Uani 1 1 d . . . . .
H11 H 0.1517 0.4936 0.6971 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2078(2) 0.6196(2) 0.88634(18) 0.0620(5) Uani 1 1 d . . . . .
H12 H 0.1685 0.5610 0.9101 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2754(2) 0.7456(2) 0.97778(18) 0.0684(6) Uani 1 1 d . . . . .
H13 H 0.2816 0.7726 1.0633 0.082 Uiso 1 1 calc R U . . .
C14 C 0.3340(3) 0.8319(2) 0.94292(18) 0.0714(6) Uani 1 1 d . . . . .
H14 H 0.3800 0.9174 1.0053 0.086 Uiso 1 1 calc R U . . .
C15 C 0.3255(2) 0.79331(18) 0.81674(17) 0.0593(5) Uani 1 1 d . . . . .
H15 H 0.3656 0.8526 0.7941 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1600(2) 0.33503(17) 0.27323(19) 0.0588(5) Uani 1 1 d . . . . .
H16A H 0.1523 0.3617 0.3578 0.071 Uiso 1 1 calc R U . . .
H16B H 0.0540 0.2802 0.2037 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2763(3) 0.2612(2) 0.2692(2) 0.0728(6) Uani 1 1 d . . . . .
H17 H 0.3848 0.3059 0.3249 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2424(6) 0.1394(3) 0.1953(4) 0.1063(11) Uani 1 1 d . . . . .
C19 C 0.1741(2) 0.85968(15) 0.47167(16) 0.0472(4) Uani 1 1 d . . . . .
C20 C 0.0379(2) 0.83563(18) 0.49368(19) 0.0606(5) Uani 1 1 d . . . . .
H20 H -0.0528 0.7676 0.4280 0.073 Uiso 1 1 calc R U . . .
C21 C 0.0365(3) 0.9126(2) 0.6131(2) 0.0688(5) Uani 1 1 d . . . . .
H21 H -0.0561 0.8960 0.6270 0.083 Uiso 1 1 calc R U . . .
C22 C 0.1694(3) 1.01378(18) 0.71273(18) 0.0612(5) Uani 1 1 d . . . . .
C23 C 0.3054(3) 1.03588(17) 0.68937(19) 0.0661(5) Uani 1 1 d . . . . .
H23 H 0.3965 1.1033 0.7555 0.079 Uiso 1 1 calc R U . . .
C24 C 0.3091(2) 0.96021(17) 0.57025(18) 0.0618(5) Uani 1 1 d . . . . .
H24 H 0.4017 0.9766 0.5563 0.074 Uiso 1 1 calc R U . . .
C25 C 0.1680(4) 1.0972(3) 0.8437(2) 0.0942(8) Uani 1 1 d . . . . .
H25A H 0.1132 1.1584 0.8346 0.141 Uiso 1 1 calc R U . . .
H25B H 0.2774 1.1407 0.9098 0.141 Uiso 1 1 calc R U . . .
H25C H 0.1125 1.0458 0.8702 0.141 Uiso 1 1 calc R U . . .
H18A H 0.126(4) 0.104(3) 0.135(3) 0.112(11) Uiso 1 1 d . . . . .
H18B H 0.319(4) 0.092(3) 0.196(3) 0.154(13) 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 1.4264(14) . ?
S1 O1 1.4304(14) . ?
S1 N1 1.6301(14) . ?
S1 C19 1.7618(16) . ?
N1 C7 1.4471(19) . ?
N1 C1 1.469(2) . ?
C1 C2 1.514(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.532(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.517(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.530(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.510(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.336(2) . ?
C6 C16 1.508(2) . ?
C7 C8 1.433(2) . ?
C8 C9 1.195(2) . ?
C9 C10 1.437(2) . ?
C10 C15 1.387(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.382(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.470(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.303(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.99(3) . ?
C18 H18B 0.96(4) . ?
C19 C20 1.376(2) . ?
C19 C24 1.383(2) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(3) . ?
C22 C25 1.505(3) . ?
C23 C24 1.378(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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 O1 120.55(9) . . ?
O2 S1 N1 106.68(7) . . ?
O1 S1 N1 105.68(8) . . ?
O2 S1 C19 107.50(8) . . ?
O1 S1 C19 106.89(8) . . ?
N1 S1 C19 109.21(7) . . ?
C7 N1 C1 114.70(13) . . ?
C7 N1 S1 119.18(11) . . ?
C1 N1 S1 119.95(11) . . ?
N1 C1 C2 111.28(15) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 114.11(17) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 116.21(16) . . ?
C4 C3 H3A 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 C5 117.23(16) . . ?
C3 C4 H4A 108.0 . . ?
C5 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
C5 C4 H4B 108.0 . . ?
H4A C4 H4B 107.2 . . ?
C6 C5 C4 115.87(15) . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C7 C6 C16 120.61(14) . . ?
C7 C6 C5 121.62(15) . . ?
C16 C6 C5 117.77(14) . . ?
C6 C7 C8 125.21(14) . . ?
C6 C7 N1 118.78(13) . . ?
C8 C7 N1 115.70(13) . . ?
C9 C8 C7 176.12(18) . . ?
C8 C9 C10 178.64(19) . . ?
C15 C10 C11 119.05(15) . . ?
C15 C10 C9 119.91(15) . . ?
C11 C10 C9 121.03(15) . . ?
C12 C11 C10 120.14(17) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.20(17) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.91(16) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.64(19) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.06(17) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C17 C16 C6 114.16(16) . . ?
C17 C16 H16A 108.7 . . ?
C6 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C6 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 126.4(3) . . ?
C18 C17 H17 116.8 . . ?
C16 C17 H17 116.8 . . ?
C17 C18 H18A 109.7(17) . . ?
C17 C18 H18B 126(2) . . ?
H18A C18 H18B 125(3) . . ?
C20 C19 C24 119.81(16) . . ?
C20 C19 S1 120.33(13) . . ?
C24 C19 S1 119.86(13) . . ?
C21 C20 C19 119.74(18) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.54(18) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 117.95(17) . . ?
C21 C22 C25 121.4(2) . . ?
C23 C22 C25 120.6(2) . . ?
C24 C23 C22 121.44(18) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 119.52(18) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 C7 -40.57(13) . . . . ?
O1 S1 N1 C7 -170.01(11) . . . . ?
C19 S1 N1 C7 75.33(13) . . . . ?
O2 S1 N1 C1 168.48(12) . . . . ?
O1 S1 N1 C1 39.05(14) . . . . ?
C19 S1 N1 C1 -75.62(13) . . . . ?
C7 N1 C1 C2 60.70(18) . . . . ?
S1 N1 C1 C2 -147.12(13) . . . . ?
N1 C1 C2 C3 52.3(2) . . . . ?
C1 C2 C3 C4 -99.5(2) . . . . ?
C2 C3 C4 C5 67.6(2) . . . . ?
C3 C4 C5 C6 -71.7(2) . . . . ?
C4 C5 C6 C7 83.0(2) . . . . ?
C4 C5 C6 C16 -97.17(19) . . . . ?
C16 C6 C7 C8 0.8(3) . . . . ?
C5 C6 C7 C8 -179.37(15) . . . . ?
C16 C6 C7 N1 174.10(14) . . . . ?
C5 C6 C7 N1 -6.0(2) . . . . ?
C1 N1 C7 C6 -98.05(17) . . . . ?
S1 N1 C7 C6 109.54(15) . . . . ?
C1 N1 C7 C8 75.91(17) . . . . ?
S1 N1 C7 C8 -76.50(16) . . . . ?
C15 C10 C11 C12 -0.1(2) . . . . ?
C9 C10 C11 C12 -179.98(16) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C10 0.0(3) . . . . ?
C11 C10 C15 C14 0.0(3) . . . . ?
C9 C10 C15 C14 179.85(17) . . . . ?
C7 C6 C16 C17 -115.4(2) . . . . ?
C5 C6 C16 C17 64.7(2) . . . . ?
C6 C16 C17 C18 -128.4(3) . . . . ?
O2 S1 C19 C20 6.28(17) . . . . ?
O1 S1 C19 C20 137.03(16) . . . . ?
N1 S1 C19 C20 -109.08(16) . . . . ?
O2 S1 C19 C24 -173.06(14) . . . . ?
O1 S1 C19 C24 -42.31(17) . . . . ?
N1 S1 C19 C24 71.57(16) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
S1 C19 C20 C21 -178.68(15) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C20 C21 C22 C25 -179.5(2) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C25 C22 C23 C24 179.8(2) . . . . ?
C22 C23 C24 C19 -0.1(3) . . . . ?
C20 C19 C24 C23 -0.4(3) . . . . ?
S1 C19 C24 C23 178.91(15) . . . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.030

_shelxl_version_number           2013-4



