# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_peru-db-978
_database_code_depnum_ccdc_archive 'CCDC 2089891'
loop_
_audit_author_name
_audit_author_address
'S. Peruncheralathan'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2021-06-14 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H18 N2 O2 S'
_chemical_formula_sum            'C15 H18 N2 O2 S'
_chemical_formula_weight         290.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H72 N8 O8 S4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.31410(10)
_cell_length_b                   7.60332(10)
_cell_length_c                   20.7811(2)
_cell_angle_alpha                90.0000(9)
_cell_angle_beta                 93.9407(9)
_cell_angle_gamma                90.0000(10)
_cell_volume                     1468.20(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8739
_cell_measurement_temperature    297.4(3)
_cell_measurement_theta_max      74.8940
_cell_measurement_theta_min      4.7700
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.421
_diffrn_reflns_theta_min         4.265
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.4(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -35.00   0.50    0.83    --  -38.50 -36.00-168.00  140
  2  ω    -42.00  28.00   0.50    0.83    --  -38.50  36.00 -12.00  140
  3  ω     46.00 116.00   0.50    0.83    --   49.56  36.00 -12.00  140
  4  ω    -17.00  53.00   0.50    0.83    --   49.56 -36.00-168.00  140
  5  ω     36.00 106.00   0.50    3.29    --  102.63 -36.00-168.00  140
  6  ω    100.00 169.00   0.50    3.29    --  102.63  36.00 -12.00  138
  7  ω    -86.00  -6.00   0.50    0.83    --  -38.50 125.00  60.00  160
  8  ω     46.00 116.00   0.50    0.83    --   49.56  38.00 150.00  140
  9  ω    103.00 167.00   0.50    3.29    --  102.63  77.00 -90.00  128
 10  ω     97.00 168.00   0.50    3.29    --  102.63 125.00-120.00  142
 11  ω    103.00 167.00   0.50    3.29    --  102.63  77.00 120.00  128
 12  ω     98.00 167.00   0.50    3.29    --  102.63  45.00  60.00  138
 13  ω     34.00 107.00   0.50    3.29    --  102.63 -94.00  30.00  146
 14  ω     34.00 107.00   0.50    3.29    --  102.63 -94.00 150.00  146
 15  ω     38.00 107.00   0.50    3.29    --  102.63 -45.00 -90.00  138
 16  ω     98.00 167.00   0.50    3.29    --  102.63  45.00 150.00  138
 17  ω     98.00 167.00   0.50    3.29    --  102.63  45.00-150.00  138
 18  ω     43.00  70.00   0.50    3.29    --  102.63 -94.00   0.00   54
 19  ω     64.00 105.00   0.50    3.29    --  102.63 -45.00   0.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1630217000
_diffrn_orient_matrix_UB_12      0.0358459000
_diffrn_orient_matrix_UB_13      0.0018058000
_diffrn_orient_matrix_UB_21      -0.0228741000
_diffrn_orient_matrix_UB_22      0.1781107000
_diffrn_orient_matrix_UB_23      0.0331185000
_diffrn_orient_matrix_UB_31      0.0196981000
_diffrn_orient_matrix_UB_32      -0.0896956000
_diffrn_orient_matrix_UB_33      0.0664954000
_diffrn_oxdiff_digest_frames     
;
01d1cbffb85421faf64b7e7f0ab1b8c28900038a7b5
;
_diffrn_oxdiff_digest_hkl        
;
0153dc9a41d032b6b662c2e5fe68df313125c4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2769
_reflns_number_total             2960
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+0.4866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1186
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9)
2.c X=CH2 refined with riding coordinates:
 N18(H18A,H18B)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C12(H12A,H12B,H12C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S11 S 0.32657(5) 0.01019(6) 0.25980(2) 0.05340(17) Uani 1 1 d . . . . .
C5 C 0.39010(16) -0.18519(19) 0.46813(7) 0.0393(3) Uani 1 1 d . . . . .
C10 C 0.49642(15) -0.1815(2) 0.42261(7) 0.0399(3) Uani 1 1 d . . . . .
N1 N 0.47250(13) -0.12110(18) 0.36049(6) 0.0425(3) Uani 1 1 d . . . . .
C4 C 0.24840(16) -0.1270(2) 0.44483(8) 0.0424(3) Uani 1 1 d . . . . .
C2 C 0.34308(16) -0.0720(2) 0.34023(7) 0.0410(3) Uani 1 1 d . . . . .
C3 C 0.22247(16) -0.0773(2) 0.37944(7) 0.0416(3) Uani 1 1 d . . . . .
N18 N 0.14013(16) -0.1245(2) 0.48407(7) 0.0616(4) Uani 1 1 d . . . . .
H18A H 0.0554 -0.0928 0.4695 0.074 Uiso 1 1 calc R . . . .
H18B H 0.1554 -0.1546 0.5239 0.074 Uiso 1 1 calc R . . . .
C7 C 0.57033(19) -0.3035(2) 0.54531(8) 0.0498(4) Uani 1 1 d . . . . .
H7 H 0.5964 -0.3442 0.5867 0.060 Uiso 1 1 calc R . . . .
C9 C 0.63729(17) -0.2414(2) 0.43954(8) 0.0461(4) Uani 1 1 d . . . . .
H9 H 0.7056 -0.2391 0.4089 0.055 Uiso 1 1 calc R . . . .
O14 O 0.05388(13) -0.0358(2) 0.29168(6) 0.0611(4) Uani 1 1 d . . . . .
C8 C 0.67504(18) -0.3026(2) 0.50011(8) 0.0487(4) Uani 1 1 d . . . . .
C6 C 0.43132(18) -0.2475(2) 0.53196(8) 0.0457(4) Uani 1 1 d . . . . .
O17 O -0.02399(15) 0.0015(3) 0.38828(8) 0.0864(6) Uani 1 1 d . . . . .
C13 C 0.07485(18) -0.0323(2) 0.35517(9) 0.0505(4) Uani 1 1 d . . . . .
C19 C 0.3347(2) -0.2584(3) 0.58715(9) 0.0639(5) Uani 1 1 d . . . . .
H19A H 0.3000 -0.1430 0.5967 0.096 Uiso 1 1 calc GR . . . .
H19B H 0.3880 -0.3050 0.6245 0.096 Uiso 1 1 calc GR . . . .
H19C H 0.2547 -0.3341 0.5754 0.096 Uiso 1 1 calc GR . . . .
C20 C 0.8256(2) -0.3673(3) 0.51842(11) 0.0654(5) Uani 1 1 d . . . . .
H20A H 0.8713 -0.2900 0.5501 0.098 Uiso 1 1 calc GR . . . .
H20B H 0.8801 -0.3693 0.4808 0.098 Uiso 1 1 calc GR . . . .
H20C H 0.8213 -0.4838 0.5360 0.098 Uiso 1 1 calc GR . . . .
C15 C -0.0892(2) 0.0070(3) 0.26366(12) 0.0733(6) Uani 1 1 d . . . . .
H15A H -0.1147 0.1262 0.2750 0.088 Uiso 1 1 calc R . . . .
H15B H -0.1597 -0.0726 0.2798 0.088 Uiso 1 1 calc R . . . .
C12 C 0.5123(2) 0.0185(3) 0.24169(10) 0.0582(5) Uani 1 1 d . . . . .
H12A H 0.5196 0.0698 0.1998 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.5511 -0.0985 0.2420 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.5654 0.0886 0.2735 0.087 Uiso 1 1 calc GR . . . .
C16 C -0.0871(3) -0.0101(4) 0.19373(13) 0.0933(9) Uani 1 1 d . . . . .
H16A H -0.1776 0.0284 0.1737 0.140 Uiso 1 1 calc GR . . . .
H16B H -0.0714 -0.1310 0.1828 0.140 Uiso 1 1 calc GR . . . .
H16C H -0.0109 0.0608 0.1788 0.140 Uiso 1 1 calc GR . . . .


_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
S11 C2 1.7811(16) . ?
S11 C12 1.796(2) . ?
C5 C10 1.416(2) . ?
C5 C4 1.444(2) . ?
C5 C6 1.436(2) . ?
C10 N1 1.374(2) . ?
C10 C9 1.410(2) . ?
N1 C2 1.3038(19) . ?
C4 C3 1.415(2) . ?
C4 N18 1.340(2) . ?
C2 C3 1.433(2) . ?
C3 C13 1.472(2) . ?
N18 H18A 0.8600 . ?
N18 H18B 0.8600 . ?
C7 H7 0.9300 . ?
C7 C8 1.400(2) . ?
C7 C6 1.373(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.365(2) . ?
O14 C13 1.321(2) . ?
O14 C15 1.455(2) . ?
C8 C20 1.510(2) . ?
C6 C19 1.508(2) . ?
O17 C13 1.214(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.461(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
C2 S11 C12 100.76(8) . . ?
C10 C5 C4 115.80(14) . . ?
C10 C5 C6 117.95(14) . . ?
C6 C5 C4 126.25(14) . . ?
N1 C10 C5 123.95(13) . . ?
N1 C10 C9 115.48(14) . . ?
C9 C10 C5 120.57(14) . . ?
C2 N1 C10 119.06(13) . . ?
C3 C4 C5 119.71(13) . . ?
N18 C4 C5 120.60(15) . . ?
N18 C4 C3 119.66(14) . . ?
N1 C2 S11 114.95(11) . . ?
N1 C2 C3 123.50(14) . . ?
C3 C2 S11 121.52(11) . . ?
C4 C3 C2 117.70(13) . . ?
C4 C3 C13 119.00(14) . . ?
C2 C3 C13 123.30(14) . . ?
C4 N18 H18A 120.0 . . ?
C4 N18 H18B 120.0 . . ?
H18A N18 H18B 120.0 . . ?
C8 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C6 C7 C8 123.63(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.08(15) . . ?
C8 C9 H9 119.5 . . ?
C13 O14 C15 117.64(16) . . ?
C7 C8 C20 120.48(16) . . ?
C9 C8 C7 118.23(15) . . ?
C9 C8 C20 121.28(17) . . ?
C5 C6 C19 125.82(15) . . ?
C7 C6 C5 118.53(15) . . ?
C7 C6 C19 115.65(15) . . ?
O14 C13 C3 114.08(15) . . ?
O17 C13 C3 125.58(17) . . ?
O17 C13 O14 120.31(16) . . ?
C6 C19 H19A 109.5 . . ?
C6 C19 H19B 109.5 . . ?
C6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C15 H15A 110.2 . . ?
O14 C15 H15B 110.2 . . ?
O14 C15 C16 107.7(2) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
S11 C12 H12A 109.5 . . ?
S11 C12 H12B 109.5 . . ?
S11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
S11 C2 C3 C4 -173.42(12) . . . . ?
S11 C2 C3 C13 6.0(2) . . . . ?
C5 C10 N1 C2 -3.7(2) . . . . ?
C5 C10 C9 C8 -0.6(2) . . . . ?
C5 C4 C3 C2 -5.6(2) . . . . ?
C5 C4 C3 C13 175.01(14) . . . . ?
C10 C5 C4 C3 2.3(2) . . . . ?
C10 C5 C4 N18 -179.70(15) . . . . ?
C10 C5 C6 C7 -1.3(2) . . . . ?
C10 C5 C6 C19 178.94(16) . . . . ?
C10 N1 C2 S11 178.12(11) . . . . ?
C10 N1 C2 C3 0.0(2) . . . . ?
C10 C9 C8 C7 -0.4(2) . . . . ?
C10 C9 C8 C20 179.83(16) . . . . ?
N1 C10 C9 C8 179.20(15) . . . . ?
N1 C2 C3 C4 4.5(2) . . . . ?
N1 C2 C3 C13 -176.04(15) . . . . ?
C4 C5 C10 N1 2.5(2) . . . . ?
C4 C5 C10 C9 -177.77(14) . . . . ?
C4 C5 C6 C7 177.82(15) . . . . ?
C4 C5 C6 C19 -1.9(3) . . . . ?
C4 C3 C13 O14 -162.10(15) . . . . ?
C4 C3 C13 O17 16.0(3) . . . . ?
C2 C3 C13 O14 18.5(2) . . . . ?
C2 C3 C13 O17 -163.44(19) . . . . ?
N18 C4 C3 C2 176.42(15) . . . . ?
N18 C4 C3 C13 -3.0(2) . . . . ?
C9 C10 N1 C2 176.51(14) . . . . ?
C8 C7 C6 C5 0.3(3) . . . . ?
C8 C7 C6 C19 -179.90(17) . . . . ?
C6 C5 C10 N1 -178.32(14) . . . . ?
C6 C5 C10 C9 1.4(2) . . . . ?
C6 C5 C4 C3 -176.84(15) . . . . ?
C6 C5 C4 N18 1.2(2) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C6 C7 C8 C20 -179.69(17) . . . . ?
C13 O14 C15 C16 -178.5(2) . . . . ?
C15 O14 C13 C3 179.98(17) . . . . ?
C15 O14 C13 O17 1.8(3) . . . . ?
C12 S11 C2 N1 -7.46(15) . . . . ?
C12 S11 C2 C3 170.65(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.676
