# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_pb_18_02_289_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115609'
loop_
_audit_author_name
_audit_author_address
'Debarshi saha' 'IIT Ropar'
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 N O4 S'
_chemical_formula_sum            'C21 H25 N O4 S'
_chemical_formula_weight         387.48
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.4901(9)
_cell_length_b                   9.8844(7)
_cell_length_c                   15.6641(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.766(2)
_cell_angle_gamma                90
_cell_volume                     2019.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.405
_cell_measurement_theta_min      2.305
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1607 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.7261.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 1.00 0.3540
1.00 1.00 -1.00 0.3400
1.00 0.00 0.00 0.0930
-1.00 0.00 0.00 0.0490
0.00 1.00 0.00 0.3430
0.00 -1.00 0.00 0.3470
-1.00 0.00 1.00 0.0890
1.00 0.00 -1.00 0.1120
0.00 0.00 -1.00 0.0720
0.00 0.00 1.00 0.0700

_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70148
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3433
_reflns_number_total             4082
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+0.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C11(H11A,H11B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C5(H5), C1(H1A), C2(H2), C20(H20), C16(H16), C19(H19),
 C18(H18), C17(H17)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.29399(4) 0.41475(4) 0.60783(3) 0.05392(16) Uani 1 1 d . . . . .
O4 O 0.49450(9) 0.56595(12) 0.84477(9) 0.0586(3) Uani 1 1 d . . . . .
O3 O 0.33357(11) 0.60017(14) 0.84801(11) 0.0710(4) Uani 1 1 d . . . . .
N1 N 0.29748(11) 0.33314(15) 0.69752(9) 0.0503(3) Uani 1 1 d . . . . .
H1 H 0.241382 0.302091 0.706367 0.060 Uiso 1 1 calc R U . . .
O2 O 0.18776(12) 0.43264(16) 0.56497(10) 0.0773(4) Uani 1 1 d . . . . .
O1 O 0.36027(13) 0.52930(14) 0.63039(10) 0.0748(4) Uani 1 1 d . . . . .
C8 C 0.39357(12) 0.31062(16) 0.76416(10) 0.0451(4) Uani 1 1 d . . . . .
H8 H 0.449098 0.352159 0.743360 0.054 Uiso 1 1 calc R U . . .
C13 C 0.40277(13) 0.52407(17) 0.85010(10) 0.0474(4) Uani 1 1 d . . . . .
C7 C 0.34678(13) 0.30906(17) 0.53958(10) 0.0481(4) Uani 1 1 d . . . . .
C00A C 0.39515(13) 0.37166(17) 0.85579(10) 0.0468(4) Uani 1 1 d . . . . .
C15 C 0.61133(14) 0.73489(17) 0.82338(12) 0.0549(4) Uani 1 1 d . . . . .
C6 C 0.29278(15) 0.1958(2) 0.50059(12) 0.0606(5) Uani 1 1 d . . . . .
H6 H 0.229457 0.175247 0.510692 0.073 Uiso 1 1 calc R U . . .
C3 C 0.42753(16) 0.1428(2) 0.43061(12) 0.0595(5) Uani 1 1 d . . . . .
C5 C 0.33349(17) 0.1140(2) 0.44690(13) 0.0658(5) Uani 1 1 d . . . . .
H5 H 0.297187 0.038155 0.421102 0.079 Uiso 1 1 calc R U . . .
C1 C 0.44040(15) 0.33791(19) 0.52417(12) 0.0578(5) Uani 1 1 d . . . . .
H1A H 0.477295 0.413071 0.550487 0.069 Uiso 1 1 calc R U . . .
C2 C 0.47958(16) 0.2556(2) 0.46980(13) 0.0653(5) Uani 1 1 d . . . . .
H2 H 0.542625 0.276714 0.459326 0.078 Uiso 1 1 calc R U . . .
C20 C 0.67069(17) 0.8303(2) 0.87815(14) 0.0670(5) Uani 1 1 d . . . . .
H20 H 0.644290 0.875705 0.919464 0.080 Uiso 1 1 calc R U . . .
C16 C 0.65268(17) 0.6671(2) 0.76379(14) 0.0675(5) Uani 1 1 d . . . . .
H16 H 0.614006 0.601807 0.727174 0.081 Uiso 1 1 calc R U . . .
C14 C 0.50304(15) 0.70933(18) 0.82649(15) 0.0638(5) Uani 1 1 d . . . . .
H14A H 0.486230 0.763514 0.872498 0.077 Uiso 1 1 calc R U . . .
H14B H 0.456217 0.732931 0.770472 0.077 Uiso 1 1 calc R U . . .
C11 C 0.49185(17) 0.3035(2) 0.91331(14) 0.0711(6) Uani 1 1 d . . . . .
H11A H 0.552801 0.353053 0.909936 0.085 Uiso 1 1 calc R U . . .
H11B H 0.488847 0.300140 0.974493 0.085 Uiso 1 1 calc R U . . .
C9 C 0.42062(17) 0.1615(2) 0.78505(15) 0.0678(5) Uani 1 1 d . . . . .
H9A H 0.359498 0.109421 0.784450 0.081 Uiso 1 1 calc R U . . .
H9B H 0.453290 0.123214 0.742112 0.081 Uiso 1 1 calc R U . . .
C19 C 0.76828(19) 0.8582(3) 0.87191(19) 0.0855(7) Uani 1 1 d . . . . .
H19 H 0.807318 0.923465 0.908286 0.103 Uiso 1 1 calc R U . . .
C12 C 0.29948(17) 0.3347(2) 0.88531(15) 0.0711(6) Uani 1 1 d . . . . .
H12A H 0.240241 0.372300 0.844751 0.107 Uiso 1 1 calc R U . . .
H12B H 0.304885 0.370464 0.943302 0.107 Uiso 1 1 calc R U . . .
H12C H 0.292987 0.238052 0.886501 0.107 Uiso 1 1 calc R U . . .
C18 C 0.80811(19) 0.7903(3) 0.8123(2) 0.0901(8) Uani 1 1 d . . . . .
H18 H 0.874502 0.808861 0.808696 0.108 Uiso 1 1 calc R U . . .
C10 C 0.49356(18) 0.1608(2) 0.87640(17) 0.0821(7) Uani 1 1 d . . . . .
H10A H 0.562270 0.137294 0.873022 0.098 Uiso 1 1 calc R U . . .
H10B H 0.471440 0.095472 0.913921 0.098 Uiso 1 1 calc R U . . .
C4 C 0.4702(2) 0.0524(3) 0.37072(15) 0.0804(7) Uani 1 1 d . . . . .
H4A H 0.473237 -0.039061 0.391770 0.121 Uiso 1 1 calc R U . . .
H4B H 0.537815 0.082319 0.370485 0.121 Uiso 1 1 calc R U . . .
H4C H 0.426556 0.056699 0.311856 0.121 Uiso 1 1 calc R U . . .
C17 C 0.7508(2) 0.6950(3) 0.75789(18) 0.0811(6) Uani 1 1 d . . . . .
H17 H 0.777979 0.649424 0.717120 0.097 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 N1 1.6103(14) . ?
S1 O2 1.4301(15) . ?
S1 O1 1.4301(15) . ?
S1 C7 1.7691(18) . ?
O4 C13 1.328(2) . ?
O4 C14 1.456(2) . ?
O3 C13 1.193(2) . ?
N1 H1 0.8600 . ?
N1 C8 1.459(2) . ?
C8 H8 0.9800 . ?
C8 C00A 1.552(2) . ?
C8 C9 1.534(2) . ?
C13 C00A 1.514(2) . ?
C7 C6 1.390(2) . ?
C7 C1 1.375(3) . ?
C00A C11 1.539(2) . ?
C00A C12 1.522(3) . ?
C15 C20 1.384(3) . ?
C15 C16 1.377(3) . ?
C15 C14 1.496(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.377(3) . ?
C3 C5 1.386(3) . ?
C3 C2 1.376(3) . ?
C3 C4 1.511(3) . ?
C5 H5 0.9300 . ?
C1 H1A 0.9300 . ?
C1 C2 1.377(3) . ?
C2 H2 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.373(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.527(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.516(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.366(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.369(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C17 H17 0.9300 . ?

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
N1 S1 C7 107.74(8) . . ?
O2 S1 N1 105.93(9) . . ?
O2 S1 O1 120.44(10) . . ?
O2 S1 C7 107.39(9) . . ?
O1 S1 N1 107.67(8) . . ?
O1 S1 C7 107.11(9) . . ?
C13 O4 C14 115.95(14) . . ?
S1 N1 H1 119.2 . . ?
C8 N1 S1 121.58(12) . . ?
C8 N1 H1 119.2 . . ?
N1 C8 H8 108.2 . . ?
N1 C8 C00A 113.74(13) . . ?
N1 C8 C9 114.77(15) . . ?
C00A C8 H8 108.2 . . ?
C9 C8 H8 108.2 . . ?
C9 C8 C00A 103.29(14) . . ?
O4 C13 C00A 113.10(14) . . ?
O3 C13 O4 122.49(16) . . ?
O3 C13 C00A 124.38(17) . . ?
C6 C7 S1 119.66(14) . . ?
C1 C7 S1 120.86(14) . . ?
C1 C7 C6 119.49(17) . . ?
C13 C00A C8 108.51(13) . . ?
C13 C00A C11 114.20(15) . . ?
C13 C00A C12 109.40(15) . . ?
C11 C00A C8 100.44(14) . . ?
C12 C00A C8 112.01(15) . . ?
C12 C00A C11 112.02(17) . . ?
C20 C15 C14 120.70(19) . . ?
C16 C15 C20 118.77(19) . . ?
C16 C15 C14 120.50(17) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.68(18) . . ?
C5 C6 H6 120.2 . . ?
C5 C3 C4 120.3(2) . . ?
C2 C3 C5 118.09(18) . . ?
C2 C3 C4 121.6(2) . . ?
C6 C5 C3 121.23(19) . . ?
C6 C5 H5 119.4 . . ?
C3 C5 H5 119.4 . . ?
C7 C1 H1A 120.0 . . ?
C7 C1 C2 120.04(18) . . ?
C2 C1 H1A 120.0 . . ?
C3 C2 C1 121.47(18) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
O4 C14 C15 107.32(15) . . ?
O4 C14 H14A 110.3 . . ?
O4 C14 H14B 110.3 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
C00A C11 H11A 110.5 . . ?
C00A C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C10 C11 C00A 105.97(16) . . ?
C10 C11 H11A 110.5 . . ?
C10 C11 H11B 110.5 . . ?
C8 C9 H9A 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 C8 105.52(17) . . ?
C10 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 120.0 . . ?
C00A C12 H12A 109.5 . . ?
C00A C12 H12B 109.5 . . ?
C00A C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
C9 C10 C11 106.53(16) . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?

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
S1 N1 C8 C00A 120.16(14) . . . . ?
S1 N1 C8 C9 -121.19(15) . . . . ?
S1 C7 C6 C5 179.50(15) . . . . ?
S1 C7 C1 C2 -179.03(14) . . . . ?
O4 C13 C00A C8 -72.10(17) . . . . ?
O4 C13 C00A C11 39.0(2) . . . . ?
O4 C13 C00A C12 165.43(15) . . . . ?
O3 C13 C00A C8 105.90(19) . . . . ?
O3 C13 C00A C11 -143.01(19) . . . . ?
O3 C13 C00A C12 -16.6(2) . . . . ?
N1 S1 C7 C6 70.56(16) . . . . ?
N1 S1 C7 C1 -109.79(15) . . . . ?
N1 C8 C00A C13 -72.54(18) . . . . ?
N1 C8 C00A C11 167.38(14) . . . . ?
N1 C8 C00A C12 48.3(2) . . . . ?
N1 C8 C9 C10 -157.50(17) . . . . ?
O2 S1 N1 C8 -172.39(13) . . . . ?
O2 S1 C7 C6 -43.15(17) . . . . ?
O2 S1 C7 C1 136.49(15) . . . . ?
O1 S1 N1 C8 -42.30(15) . . . . ?
O1 S1 C7 C6 -173.84(14) . . . . ?
O1 S1 C7 C1 5.80(17) . . . . ?
C8 C00A C11 C10 -36.4(2) . . . . ?
C8 C9 C10 C11 10.3(3) . . . . ?
C13 O4 C14 C15 179.92(15) . . . . ?
C13 C00A C11 C10 -152.28(18) . . . . ?
C7 S1 N1 C8 72.92(14) . . . . ?
C7 C6 C5 C3 -0.2(3) . . . . ?
C7 C1 C2 C3 -0.7(3) . . . . ?
C00A C8 C9 C10 -33.1(2) . . . . ?
C00A C11 C10 C9 16.8(3) . . . . ?
C15 C20 C19 C18 -1.0(3) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C6 C7 C1 C2 0.6(3) . . . . ?
C5 C3 C2 C1 0.4(3) . . . . ?
C1 C7 C6 C5 -0.1(3) . . . . ?
C2 C3 C5 C6 0.1(3) . . . . ?
C20 C15 C16 C17 -0.9(3) . . . . ?
C20 C15 C14 O4 -123.34(19) . . . . ?
C20 C19 C18 C17 0.7(4) . . . . ?
C16 C15 C20 C19 1.2(3) . . . . ?
C16 C15 C14 O4 58.9(2) . . . . ?
C14 O4 C13 O3 -6.5(2) . . . . ?
C14 O4 C13 C00A 171.57(15) . . . . ?
C14 C15 C20 C19 -176.68(19) . . . . ?
C14 C15 C16 C17 176.91(19) . . . . ?
C9 C8 C00A C13 162.43(15) . . . . ?
C9 C8 C00A C11 42.35(18) . . . . ?
C9 C8 C00A C12 -76.71(19) . . . . ?
C19 C18 C17 C16 -0.4(4) . . . . ?
C12 C00A C11 C10 82.7(2) . . . . ?
C4 C3 C5 C6 -179.36(19) . . . . ?
C4 C3 C2 C1 179.83(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2145541'
loop_
_audit_author_name
_audit_author_address
'Debarshi Saha'
;Indian Institute of Technology Ropar
India
;
_audit_update_record             
;
2022-01-30 deposited with the CCDC.	2022-03-21 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         'C21 H25 N O4 S'
_chemical_formula_sum            'C21 H25 N O4 S'
_chemical_formula_weight         387.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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                   15.4139(12)
_cell_length_b                   8.4945(6)
_cell_length_c                   17.2042(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.732(2)
_cell_angle_gamma                90
_cell_volume                     2077.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    28113
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.7

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean 10.233
_diffrn_reflns_number            28113
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.567
_diffrn_reflns_theta_max         25.733
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3962
_reflns_number_gt                2816
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep, Platon, mercury'
_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)+(0.0557P)²+0.9282P] 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         3962
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.23488(4) 0.32273(7) 0.41958(4) 0.0538(2) Uani 1 1 d . . . . .
O3 O 0.22272(13) 0.4779(2) 0.44649(11) 0.0715(5) Uani 1 1 d . . . . .
O4 O 0.32657(11) 0.2549(2) 0.44784(12) 0.0713(5) Uani 1 1 d . . . . .
O2 O -0.02272(14) -0.3718(2) 0.37083(12) 0.0791(6) Uani 1 1 d . . . . .
N101 N 0.16913(14) 0.2110(2) 0.44837(13) 0.0583(5) Uani 1 1 d . . . . .
H101 H 0.127879 0.253912 0.463876 0.070 Uiso 1 1 calc R U . . .
O1 O -0.01601(15) -0.2845(3) 0.49475(15) 0.0895(7) Uani 1 1 d . . . . .
C20 C 0.18887(15) 0.3200(3) 0.30852(15) 0.0500(5) Uani 1 1 d . . . . .
C11 C 0.10373(16) -0.2104(3) 0.44569(15) 0.0515(6) Uani 1 1 d . . . . .
H11 H 0.131037 -0.267617 0.411143 0.062 Uiso 1 1 calc R U . . .
C7 C 0.07971(15) -0.0409(3) 0.41152(14) 0.0480(5) Uani 1 1 d . . . . .
H7 H 0.039418 0.005626 0.437681 0.058 Uiso 1 1 calc R U . . .
C12 C 0.01660(18) -0.2928(3) 0.44150(17) 0.0572(6) Uani 1 1 d . . . . .
C8 C 0.17591(16) 0.0404(3) 0.44953(14) 0.0507(6) Uani 1 1 d . . . . .
H8 H 0.213927 0.008388 0.417884 0.061 Uiso 1 1 calc R U . . .
C6 C 0.02899(16) -0.0259(3) 0.31727(15) 0.0511(6) Uani 1 1 d . . . . .
C16 C 0.23063(18) 0.2289(3) 0.26642(18) 0.0636(7) Uani 1 1 d . . . . .
H16 H 0.284342 0.170818 0.296411 0.076 Uiso 1 1 calc R U . . .
C15 C 0.11008(18) 0.4063(3) 0.26390(17) 0.0673(7) Uani 1 1 d . . . . .
H15 H 0.081694 0.468070 0.292036 0.081 Uiso 1 1 calc R U . . .
C10 C 0.1789(2) -0.1896(3) 0.53485(16) 0.0679(7) Uani 1 1 d . . . . .
H10A H 0.151049 -0.200161 0.576379 0.082 Uiso 1 1 calc R U . . .
H10B H 0.227615 -0.268851 0.546078 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1134(2) 0.3097(4) 0.13352(17) 0.0703(8) Uani 1 1 d . . . . .
C5 C 0.0638(2) -0.0907(4) 0.26198(16) 0.0755(8) Uani 1 1 d . . . . .
H5 H 0.120363 -0.145591 0.283315 0.091 Uiso 1 1 calc R U . . .
C17 C 0.1924(2) 0.2243(3) 0.17977(19) 0.0721(8) Uani 1 1 d . . . . .
H17 H 0.220682 0.161974 0.151754 0.087 Uiso 1 1 calc R U . . .
C9 C 0.2200(2) -0.0272(3) 0.53901(17) 0.0748(8) Uani 1 1 d . . . . .
H9A H 0.287904 -0.032884 0.557387 0.090 Uiso 1 1 calc R U . . .
H9B H 0.204964 0.038473 0.578207 0.090 Uiso 1 1 calc R U . . .
C4 C -0.0542(2) 0.0547(4) 0.2832(2) 0.0850(9) Uani 1 1 d . . . . .
H4 H -0.079980 0.100589 0.318468 0.102 Uiso 1 1 calc R U . . .
C19 C 0.0731(2) 0.4008(4) 0.17682(18) 0.0798(9) Uani 1 1 d . . . . .
H19 H 0.019885 0.459947 0.146826 0.096 Uiso 1 1 calc R U . . .
C3 C 0.0174(3) -0.0769(4) 0.17588(19) 0.0922(10) Uani 1 1 d . . . . .
H3 H 0.042884 -0.122131 0.140208 0.111 Uiso 1 1 calc R U . . .
C2 C -0.1007(3) 0.0688(5) 0.1958(2) 0.1122(13) Uani 1 1 d . . . . .
H2 H -0.156836 0.124652 0.173483 0.135 Uiso 1 1 calc R U . . .
C1 C -0.0647(3) 0.0017(5) 0.1432(2) 0.0973(11) Uani 1 1 d . . . . .
H1 H -0.096441 0.009911 0.085122 0.117 Uiso 1 1 calc R U . . .
C025 C 0.0730(3) 0.3019(5) 0.0386(2) 0.1146(14) Uani 1 1 d . . . . .
H02A H 0.018405 0.368087 0.016621 0.172 Uiso 1 1 calc R U . . .
H02B H 0.119228 0.337326 0.017893 0.172 Uiso 1 1 calc R U . . .
H02C H 0.055670 0.195273 0.020895 0.172 Uiso 1 1 calc R U . . .
C13 C -0.1143(2) -0.4393(5) 0.3532(2) 0.1116(13) Uani 1 1 d . . . . .
H13A H -0.107523 -0.535775 0.385244 0.134 Uiso 1 1 calc R U . . .
H13B H -0.151949 -0.366500 0.370485 0.134 Uiso 1 1 calc R U . . .
C14 C -0.1590(3) -0.4712(8) 0.2686(3) 0.195(3) Uani 1 1 d . . . . .
H14A H -0.219732 -0.515959 0.257930 0.293 Uiso 1 1 calc R U . . .
H14B H -0.166429 -0.375394 0.237062 0.293 Uiso 1 1 calc R U . . .
H14C H -0.122084 -0.544359 0.251794 0.293 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 O4 1.4265(18) . ?
S1 O3 1.4334(18) . ?
S1 N101 1.6005(19) . ?
S1 C20 1.763(2) . ?
O2 C12 1.314(3) . ?
O2 C13 1.443(3) . ?
N101 C8 1.452(3) . ?
N101 H101 0.8600 . ?
O1 C12 1.205(3) . ?
C20 C15 1.371(3) . ?
C20 C16 1.378(3) . ?
C11 C12 1.491(3) . ?
C11 C10 1.534(3) . ?
C11 C7 1.545(3) . ?
C11 H11 0.9800 . ?
C7 C6 1.509(3) . ?
C7 C8 1.534(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.534(3) . ?
C8 H8 0.9800 . ?
C6 C4 1.369(4) . ?
C6 C5 1.375(3) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9300 . ?
C15 C19 1.383(4) . ?
C15 H15 0.9300 . ?
C10 C9 1.508(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C18 C17 1.376(4) . ?
C18 C19 1.377(4) . ?
C18 C025 1.507(4) . ?
C5 C3 1.379(4) . ?
C5 H5 0.9300 . ?
C17 H17 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 C2 1.399(5) . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C3 C1 1.347(5) . ?
C3 H3 0.9300 . ?
C2 C1 1.355(5) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C025 H02A 0.9600 . ?
C025 H02B 0.9600 . ?
C025 H02C 0.9600 . ?
C13 C14 1.376(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
O4 S1 O3 119.82(12) . . ?
O4 S1 N101 108.51(11) . . ?
O3 S1 N101 105.56(11) . . ?
O4 S1 C20 107.14(11) . . ?
O3 S1 C20 108.31(11) . . ?
N101 S1 C20 106.86(11) . . ?
C12 O2 C13 117.5(2) . . ?
C8 N101 S1 123.04(16) . . ?
C8 N101 H101 118.5 . . ?
S1 N101 H101 118.5 . . ?
C15 C20 C16 119.9(2) . . ?
C15 C20 S1 119.87(18) . . ?
C16 C20 S1 120.22(19) . . ?
C12 C11 C10 114.9(2) . . ?
C12 C11 C7 109.88(19) . . ?
C10 C11 C7 104.53(18) . . ?
C12 C11 H11 109.1 . . ?
C10 C11 H11 109.1 . . ?
C7 C11 H11 109.1 . . ?
C6 C7 C8 115.71(18) . . ?
C6 C7 C11 115.86(18) . . ?
C8 C7 C11 101.97(18) . . ?
C6 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C11 C7 H7 107.6 . . ?
O1 C12 O2 123.7(2) . . ?
O1 C12 C11 124.6(2) . . ?
O2 C12 C11 111.7(2) . . ?
N101 C8 C9 112.9(2) . . ?
N101 C8 C7 113.01(19) . . ?
C9 C8 C7 103.87(19) . . ?
N101 C8 H8 109.0 . . ?
C9 C8 H8 109.0 . . ?
C7 C8 H8 109.0 . . ?
C4 C6 C5 117.1(2) . . ?
C4 C6 C7 120.9(2) . . ?
C5 C6 C7 122.1(2) . . ?
C17 C16 C20 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C20 C16 H16 120.2 . . ?
C20 C15 C19 119.6(2) . . ?
C20 C15 H15 120.2 . . ?
C19 C15 H15 120.2 . . ?
C9 C10 C11 107.1(2) . . ?
C9 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C17 C18 C19 117.8(3) . . ?
C17 C18 C025 120.4(3) . . ?
C19 C18 C025 121.8(3) . . ?
C6 C5 C3 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C3 C5 H5 119.0 . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C10 C9 C8 106.2(2) . . ?
C10 C9 H9A 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C6 C4 C2 120.6(3) . . ?
C6 C4 H4 119.7 . . ?
C2 C4 H4 119.7 . . ?
C18 C19 C15 121.5(3) . . ?
C18 C19 H19 119.3 . . ?
C15 C19 H19 119.3 . . ?
C1 C3 C5 120.3(3) . . ?
C1 C3 H3 119.9 . . ?
C5 C3 H3 119.9 . . ?
C1 C2 C4 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C4 C2 H2 119.7 . . ?
C3 C1 C2 119.4(3) . . ?
C3 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C18 C025 H02A 109.5 . . ?
C18 C025 H02B 109.5 . . ?
H02A C025 H02B 109.5 . . ?
C18 C025 H02C 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C14 C13 O2 110.5(3) . . ?
C14 C13 H13A 109.6 . . ?
O2 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
O2 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
O4 S1 N101 C8 -36.7(2) . . . . ?
O3 S1 N101 C8 -166.33(19) . . . . ?
C20 S1 N101 C8 78.5(2) . . . . ?
O4 S1 C20 C15 -166.7(2) . . . . ?
O3 S1 C20 C15 -36.1(2) . . . . ?
N101 S1 C20 C15 77.2(2) . . . . ?
O4 S1 C20 C16 14.7(2) . . . . ?
O3 S1 C20 C16 145.3(2) . . . . ?
N101 S1 C20 C16 -101.4(2) . . . . ?
C12 C11 C7 C6 -73.3(2) . . . . ?
C10 C11 C7 C6 162.95(19) . . . . ?
C12 C11 C7 C8 160.16(19) . . . . ?
C10 C11 C7 C8 36.4(2) . . . . ?
C13 O2 C12 O1 6.1(4) . . . . ?
C13 O2 C12 C11 -171.7(3) . . . . ?
C10 C11 C12 O1 32.5(4) . . . . ?
C7 C11 C12 O1 -85.0(3) . . . . ?
C10 C11 C12 O2 -149.8(2) . . . . ?
C7 C11 C12 O2 92.7(2) . . . . ?
S1 N101 C8 C9 107.5(2) . . . . ?
S1 N101 C8 C7 -134.97(18) . . . . ?
C6 C7 C8 N101 70.8(2) . . . . ?
C11 C7 C8 N101 -162.59(18) . . . . ?
C6 C7 C8 C9 -166.6(2) . . . . ?
C11 C7 C8 C9 -39.9(2) . . . . ?
C8 C7 C6 C4 -114.9(3) . . . . ?
C11 C7 C6 C4 125.8(3) . . . . ?
C8 C7 C6 C5 64.7(3) . . . . ?
C11 C7 C6 C5 -54.6(3) . . . . ?
C15 C20 C16 C17 -0.5(4) . . . . ?
S1 C20 C16 C17 178.1(2) . . . . ?
C16 C20 C15 C19 0.1(4) . . . . ?
S1 C20 C15 C19 -178.5(2) . . . . ?
C12 C11 C10 C9 -139.8(2) . . . . ?
C7 C11 C10 C9 -19.3(3) . . . . ?
C4 C6 C5 C3 -0.4(4) . . . . ?
C7 C6 C5 C3 180.0(3) . . . . ?
C20 C16 C17 C18 0.5(4) . . . . ?
C19 C18 C17 C16 0.0(4) . . . . ?
C025 C18 C17 C16 -179.8(3) . . . . ?
C11 C10 C9 C8 -5.7(3) . . . . ?
N101 C8 C9 C10 151.4(2) . . . . ?
C7 C8 C9 C10 28.6(3) . . . . ?
C5 C6 C4 C2 0.2(5) . . . . ?
C7 C6 C4 C2 179.8(3) . . . . ?
C17 C18 C19 C15 -0.4(5) . . . . ?
C025 C18 C19 C15 179.4(3) . . . . ?
C20 C15 C19 C18 0.3(5) . . . . ?
C6 C5 C3 C1 -0.1(5) . . . . ?
C6 C4 C2 C1 0.6(6) . . . . ?
C5 C3 C1 C2 0.8(6) . . . . ?
C4 C2 C1 C3 -1.1(6) . . . . ?
C12 O2 C13 C14 160.1(4) . . . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.038

