# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ga_241104e_a
_database_code_depnum_ccdc_archive 'CCDC 2407895'
loop_
_audit_author_name
_audit_author_address
'Fei Hou'
;Fudan university
China
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H23 Cl N2 O4 S'
_chemical_formula_weight         434.92

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'
Cl Cl 0.3281 0.5435 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.7379(9)
_cell_length_b                   9.8928(11)
_cell_length_c                   25.507(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2204.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      58.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.753
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_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            27605
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.170
_diffrn_reflns_theta_max         53.058
_diffrn_reflns_theta_full        53.058
_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             3888
_reflns_number_gt                3654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.993

_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0426P)²+0.4709P] 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-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1476 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.060(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3888
_refine_ls_number_parameters     269
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.061
_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 -0.05272(7) 0.55364(7) 0.69034(2) 0.03682(19) Uani 1 1 d . . . . .
Cl1 Cl 1.21521(10) 0.59575(9) 0.99606(3) 0.0597(3) Uani 1 1 d . . . . .
N1 N 0.1272(2) 0.5729(2) 0.70490(8) 0.0352(5) Uani 1 1 d . . . . .
N2 N 0.7574(3) 0.6224(2) 0.82561(8) 0.0333(5) Uani 1 1 d D . . . .
H2 H 0.798(3) 0.622(3) 0.7957(9) 0.045(9) Uiso 1 1 d D . . . .
O1 O -0.1324(2) 0.6592(2) 0.71790(7) 0.0484(5) Uani 1 1 d . . . . .
O2 O -0.0898(2) 0.4149(2) 0.69993(8) 0.0522(6) Uani 1 1 d . . . . .
O3 O 0.5510(2) 0.64254(19) 0.77786(6) 0.0357(4) Uani 1 1 d . . . . .
O4 O 0.5214(2) 0.6363(2) 0.86613(7) 0.0413(5) Uani 1 1 d . . . . .
C1 C 0.2380(3) 0.4715(3) 0.68553(13) 0.0443(7) Uani 1 1 d . . . . .
H1A H 0.207648 0.437049 0.650616 0.053 Uiso 1 1 calc R U . . .
H1B H 0.246424 0.394526 0.710156 0.053 Uiso 1 1 calc R U . . .
C2 C 0.3873(3) 0.5489(3) 0.68244(10) 0.0354(6) Uani 1 1 d . . . . .
C3 C 0.3661(3) 0.6822(3) 0.71145(10) 0.0322(6) Uani 1 1 d . . . . .
C4 C 0.1951(3) 0.7095(3) 0.70145(11) 0.0351(6) Uani 1 1 d . . . . .
H4A H 0.151795 0.770401 0.728430 0.042 Uiso 1 1 calc R U . . .
H4B H 0.178485 0.749640 0.666361 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3889(3) 0.6620(3) 0.77064(10) 0.0340(6) Uani 1 1 d . . . . .
H5A H 0.353301 0.742414 0.790268 0.041 Uiso 1 1 calc R U . . .
H5B H 0.331327 0.581986 0.783022 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6027(3) 0.6343(3) 0.82770(10) 0.0318(6) Uani 1 1 d . . . . .
C7 C 0.8618(3) 0.6167(3) 0.86759(10) 0.0319(6) Uani 1 1 d . . . . .
C8 C 0.8173(3) 0.6273(3) 0.91982(10) 0.0382(6) Uani 1 1 d . . . . .
H8 H 0.712358 0.638671 0.928572 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9273(3) 0.6213(3) 0.95909(11) 0.0428(7) Uani 1 1 d . . . . .
H9 H 0.897566 0.627819 0.994827 0.051 Uiso 1 1 calc R U . . .
C10 C 1.0795(3) 0.6058(3) 0.94622(11) 0.0392(6) Uani 1 1 d . . . . .
C11 C 1.1253(3) 0.5969(3) 0.89453(11) 0.0417(7) Uani 1 1 d . . . . .
H11 H 1.230515 0.587635 0.885888 0.050 Uiso 1 1 calc R U . . .
C12 C 1.0154(3) 0.6018(3) 0.85550(11) 0.0371(6) Uani 1 1 d . . . . .
H12 H 1.045779 0.594864 0.819842 0.044 Uiso 1 1 calc R U . . .
C13 C -0.0736(3) 0.5851(3) 0.62280(9) 0.0322(6) Uani 1 1 d . . . . .
C14 C -0.0642(3) 0.4781(3) 0.58761(10) 0.0374(6) Uani 1 1 d . . . . .
H14 H -0.053617 0.387910 0.599853 0.045 Uiso 1 1 calc R U . . .
C15 C -0.0707(4) 0.5054(3) 0.53432(11) 0.0435(7) Uani 1 1 d . . . . .
H15 H -0.065770 0.432666 0.510042 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0841(4) 0.6354(3) 0.51594(11) 0.0523(9) Uani 1 1 d . . . . .
C17 C -0.0964(5) 0.7403(3) 0.55189(13) 0.0625(10) Uani 1 1 d . . . . .
H17 H -0.109008 0.830220 0.539571 0.075 Uiso 1 1 calc R U . . .
C18 C -0.0907(4) 0.7163(3) 0.60543(12) 0.0479(8) Uani 1 1 d . . . . .
H18 H -0.098504 0.788803 0.629689 0.058 Uiso 1 1 calc R U . . .
C19 C -0.0868(7) 0.6651(5) 0.45751(13) 0.0874(15) Uani 1 1 d . . . . .
H19A H -0.043137 0.588408 0.438356 0.131 Uiso 1 1 calc R U . . .
H19B H -0.026319 0.746496 0.450349 0.131 Uiso 1 1 calc R U . . .
H19C H -0.192650 0.679655 0.446144 0.131 Uiso 1 1 calc R U . . .
C20 C 0.5088(4) 0.5094(4) 0.65633(14) 0.0566(9) Uani 1 1 d . . . . .
H20A H 0.507103 0.426601 0.637506 0.068 Uiso 1 1 calc R U . . .
H20B H 0.598525 0.563730 0.656268 0.068 Uiso 1 1 calc R U . . .
C21 C 0.4657(3) 0.7982(3) 0.69201(11) 0.0429(7) Uani 1 1 d . . . . .
H21A H 0.443137 0.879814 0.712351 0.064 Uiso 1 1 calc R U . . .
H21B H 0.444254 0.814993 0.654868 0.064 Uiso 1 1 calc R U . . .
H21C H 0.573840 0.774318 0.696304 0.064 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 1.431(2) . ?
S1 O1 1.439(2) . ?
S1 N1 1.626(2) . ?
S1 C13 1.760(2) . ?
Cl1 C10 1.741(3) . ?
N1 C4 1.478(4) . ?
N1 C1 1.479(3) . ?
N2 C6 1.357(3) . ?
N2 C7 1.408(3) . ?
N2 H2 0.84(2) . ?
O3 C6 1.352(3) . ?
O3 C5 1.441(3) . ?
O4 C6 1.210(3) . ?
C1 C2 1.514(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C20 1.313(4) . ?
C2 C3 1.524(4) . ?
C3 C21 1.523(4) . ?
C3 C5 1.536(3) . ?
C3 C4 1.540(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C12 1.385(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.379(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C16 C19 1.519(4) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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 120.20(14) . . ?
O2 S1 N1 106.97(13) . . ?
O1 S1 N1 105.74(13) . . ?
O2 S1 C13 108.27(13) . . ?
O1 S1 C13 107.44(13) . . ?
N1 S1 C13 107.63(12) . . ?
C4 N1 C1 109.7(2) . . ?
C4 N1 S1 118.77(17) . . ?
C1 N1 S1 118.52(19) . . ?
C6 N2 C7 128.2(2) . . ?
C6 N2 H2 117(2) . . ?
C7 N2 H2 114(2) . . ?
C6 O3 C5 117.2(2) . . ?
N1 C1 C2 103.8(2) . . ?
N1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C20 C2 C1 124.9(3) . . ?
C20 C2 C3 127.0(3) . . ?
C1 C2 C3 107.9(2) . . ?
C21 C3 C2 115.1(2) . . ?
C21 C3 C5 110.1(2) . . ?
C2 C3 C5 110.4(2) . . ?
C21 C3 C4 111.7(2) . . ?
C2 C3 C4 100.9(2) . . ?
C5 C3 C4 108.2(2) . . ?
N1 C4 C3 102.7(2) . . ?
N1 C4 H4A 111.2 . . ?
C3 C4 H4A 111.2 . . ?
N1 C4 H4B 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
O3 C5 C3 105.7(2) . . ?
O3 C5 H5A 110.6 . . ?
C3 C5 H5A 110.6 . . ?
O3 C5 H5B 110.6 . . ?
C3 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
O4 C6 O3 124.4(2) . . ?
O4 C6 N2 128.1(2) . . ?
O3 C6 N2 107.5(2) . . ?
C12 C7 C8 119.5(2) . . ?
C12 C7 N2 117.6(2) . . ?
C8 C7 N2 123.0(2) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 Cl1 119.3(2) . . ?
C11 C10 Cl1 119.8(2) . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C7 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 121.0(2) . . ?
C18 C13 S1 119.5(2) . . ?
C14 C13 S1 119.4(2) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 118.7(3) . . ?
C15 C16 C19 121.1(3) . . ?
C17 C16 C19 120.1(3) . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C13 C18 C17 118.8(3) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
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 . . ?
C2 C20 H20A 120.0 . . ?
C2 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C3 C21 H21A 109.5 . . ?
C3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 -176.66(19) . . . . ?
O1 S1 N1 C4 -47.4(2) . . . . ?
C13 S1 N1 C4 67.2(2) . . . . ?
O2 S1 N1 C1 46.0(2) . . . . ?
O1 S1 N1 C1 175.2(2) . . . . ?
C13 S1 N1 C1 -70.2(2) . . . . ?
C4 N1 C1 C2 12.9(3) . . . . ?
S1 N1 C1 C2 153.82(19) . . . . ?
N1 C1 C2 C20 -163.7(3) . . . . ?
N1 C1 C2 C3 12.5(3) . . . . ?
C20 C2 C3 C21 24.3(4) . . . . ?
C1 C2 C3 C21 -151.8(2) . . . . ?
C20 C2 C3 C5 -101.2(3) . . . . ?
C1 C2 C3 C5 82.8(3) . . . . ?
C20 C2 C3 C4 144.6(3) . . . . ?
C1 C2 C3 C4 -31.5(3) . . . . ?
C1 N1 C4 C3 -32.7(3) . . . . ?
S1 N1 C4 C3 -173.50(17) . . . . ?
C21 C3 C4 N1 160.8(2) . . . . ?
C2 C3 C4 N1 38.0(2) . . . . ?
C5 C3 C4 N1 -77.9(2) . . . . ?
C6 O3 C5 C3 174.3(2) . . . . ?
C21 C3 C5 O3 -55.5(3) . . . . ?
C2 C3 C5 O3 72.7(3) . . . . ?
C4 C3 C5 O3 -177.7(2) . . . . ?
C5 O3 C6 O4 3.4(4) . . . . ?
C5 O3 C6 N2 -177.3(2) . . . . ?
C7 N2 C6 O4 -3.9(5) . . . . ?
C7 N2 C6 O3 176.9(2) . . . . ?
C6 N2 C7 C12 178.9(3) . . . . ?
C6 N2 C7 C8 -2.0(4) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
N2 C7 C8 C9 -179.8(3) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C8 C9 C10 Cl1 -179.0(2) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
Cl1 C10 C11 C12 178.5(2) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
N2 C7 C12 C11 179.3(3) . . . . ?
O2 S1 C13 C18 160.3(2) . . . . ?
O1 S1 C13 C18 29.1(3) . . . . ?
N1 S1 C13 C18 -84.4(3) . . . . ?
O2 S1 C13 C14 -23.2(3) . . . . ?
O1 S1 C13 C14 -154.4(2) . . . . ?
N1 S1 C13 C14 92.1(2) . . . . ?
C18 C13 C14 C15 0.7(4) . . . . ?
S1 C13 C14 C15 -175.8(2) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C14 C15 C16 C19 178.3(3) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C19 C16 C17 C18 -178.5(4) . . . . ?
C14 C13 C18 C17 -0.9(5) . . . . ?
S1 C13 C18 C17 175.6(3) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.039

