# Electronic Supplementary Material (ESI) for Polymer 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_bn-dtc3_auto
_database_code_depnum_ccdc_archive 'CCDC 2108738'
loop_
_audit_author_name
_audit_author_address
'Suvratha Krishna Murthy'
;Kyushu Institute of Technology
Japan
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_audit_creation_date             2021-08-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 N O S2'
_chemical_formula_sum            'C18 H19 N O S2'
_chemical_formula_weight         329.46
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'block, colorless'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   8.4425(4)
_cell_length_b                   10.2492(3)
_cell_length_c                   19.6013(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1696.08(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6167
_cell_measurement_temperature    90
_cell_measurement_theta_max      76.0790
_cell_measurement_theta_min      4.8680
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.114a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9646
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.223
_diffrn_reflns_theta_min         4.512
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_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    -23.00  60.00   0.50    5.00    --   46.42 -56.00 176.00  166
  2  ω    -80.00 -55.00   0.50    5.00    -- -102.00  68.00 159.00   50
  3  ω   -107.00 -82.00   0.50    5.00    -- -102.00 109.00  40.00   50
  4  ω     48.00 107.00   0.50    5.00    --  104.15-109.00 -55.00  118
  5  ω    105.00 158.00   0.50    5.00    --  104.15  56.00 -40.00  106
  6  ω     -5.00  29.00   0.50    5.00    --  -46.42  19.00 120.00   68
  7  ω    -19.00  25.00   0.50    5.00    --  -46.42  19.00-120.00   88
  8  ω     26.00  61.00   0.50    5.00    --   46.42-125.00  60.00   70
  9  ω     69.00  94.00   0.50    5.00    --   46.42-125.00  60.00   50
 10  ω    -69.00 -44.00   0.50    5.00    -- -102.00  61.00 120.00   50
 11  ω    -66.00 -40.00   0.50    5.00    -- -102.00  61.00-120.00   52
 12  ω    -71.00 -29.00   0.50    5.00    -- -102.00 109.00  40.00   84
 13  ω    -70.00 -29.00   0.50    5.00    -- -102.00  61.00   0.00   82
 14  ω    -69.00 -31.00   0.50    5.00    -- -102.00  61.00  30.00   76
 15  ω     68.00 105.00   0.50    5.00    --  104.15 -94.00-150.00   74
 16  ω     32.00  93.00   0.50    5.00    --  104.15 -94.00 120.00  122
 17  ω     32.00 105.00   0.50    5.00    --  104.15 -94.00 -60.00  146
 18  ω     44.00 106.00   0.50    5.00    --  104.15 -94.00 150.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1764548000
_diffrn_orient_matrix_UB_12      -0.0372513000
_diffrn_orient_matrix_UB_13      0.0030407000
_diffrn_orient_matrix_UB_21      0.0232817000
_diffrn_orient_matrix_UB_22      -0.0925849000
_diffrn_orient_matrix_UB_23      -0.0610192000
_diffrn_orient_matrix_UB_31      0.0397277000
_diffrn_orient_matrix_UB_32      -0.1124912000
_diffrn_orient_matrix_UB_33      0.0494619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                3240
_reflns_number_total             3384
_reflns_odcompleteness_completeness 99.83
_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 1.171.41.114a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.114a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.114a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1294 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.072
_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)+(0.0269P)²+0.5322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C9(H9A,H9B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C5(H5), C12(H12), C4(H4), C15(H15), C3(H3), C14(H14),
 C13(H13), C2(H2)
;
_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
S2 S 0.50335(6) 0.69451(5) 0.68284(3) 0.02551(13) Uani 1 1 d . . . . .
S1 S 0.69415(6) 0.66647(5) 0.55495(3) 0.02727(14) Uani 1 1 d . . . . .
O18 O 0.38883(17) 0.63592(14) 0.56519(8) 0.0227(3) Uani 1 1 d . . . . .
N8 N 0.1699(2) 0.42349(17) 0.60253(9) 0.0202(4) Uani 1 1 d . . . . .
C11 C 0.3590(3) 0.2515(2) 0.57037(11) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.0362(2) 0.3447(2) 0.62793(11) 0.0234(4) Uani 1 1 d . . . . .
H7A H 0.064744 0.251096 0.626046 0.028 Uiso 1 1 calc R U . . .
H7B H -0.057056 0.358443 0.598179 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0941(2) 0.3431(2) 0.75357(12) 0.0238(4) Uani 1 1 d . . . . .
H6 H 0.185333 0.292162 0.743838 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3365(2) 0.1222(2) 0.55166(11) 0.0215(4) Uani 1 1 d . . . . .
H16 H 0.252460 0.100009 0.521594 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0619(3) 0.3784(2) 0.82037(13) 0.0260(5) Uani 1 1 d . . . . .
H5 H 0.130157 0.351087 0.856167 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4861(3) 0.2824(2) 0.61329(11) 0.0241(4) Uani 1 1 d . . . . .
H12 H 0.503448 0.370541 0.626326 0.029 Uiso 1 1 calc R U . . .
C4 C -0.0707(3) 0.4540(2) 0.83478(12) 0.0261(5) Uani 1 1 d . . . . .
H4 H -0.091924 0.479717 0.880434 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4360(3) 0.0245(2) 0.57657(12) 0.0263(5) Uani 1 1 d . . . . .
H15 H 0.417700 -0.063938 0.564360 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5249(2) 0.6635(2) 0.59606(11) 0.0216(4) Uani 1 1 d . . . . .
C1 C -0.0057(3) 0.38115(18) 0.70029(10) 0.0207(4) Uani 1 1 d . . . . .
C17 C 0.2468(2) 0.6570(2) 0.60758(11) 0.0210(4) Uani 1 1 d . . . . .
H17 H 0.204695 0.746452 0.598394 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1229(3) 0.5578(2) 0.58694(11) 0.0209(4) Uani 1 1 d . . . . .
H10A H 0.022569 0.577646 0.610944 0.025 Uiso 1 1 calc R U . . .
H10B H 0.103018 0.565483 0.537322 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2496(3) 0.3582(2) 0.54487(11) 0.0220(4) Uani 1 1 d . . . . .
H9A H 0.311595 0.423088 0.518644 0.026 Uiso 1 1 calc R U . . .
H9B H 0.169221 0.320035 0.514005 0.026 Uiso 1 1 calc R U . . .
C3 C -0.1716(3) 0.4917(2) 0.78311(12) 0.0268(5) Uani 1 1 d . . . . .
H3 H -0.262854 0.542402 0.793238 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5612(3) 0.0559(2) 0.61891(12) 0.0286(5) Uani 1 1 d . . . . .
H14 H 0.629163 -0.010648 0.635629 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5873(3) 0.1856(2) 0.63702(11) 0.0270(5) Uani 1 1 d . . . . .
H13 H 0.674174 0.207747 0.665552 0.032 Uiso 1 1 calc R U . . .
C2 C -0.1395(3) 0.4554(2) 0.71588(12) 0.0234(4) Uani 1 1 d . . . . .
H2 H -0.209283 0.481471 0.680403 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2955(2) 0.6484(2) 0.68225(11) 0.0230(4) Uani 1 1 d . . . . .
H21A H 0.281377 0.558616 0.699830 0.028 Uiso 1 1 calc R U . . .
H21B H 0.232044 0.709058 0.710508 0.028 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
S2 C19 1.740(2) . ?
S2 C21 1.817(2) . ?
S1 C19 1.641(2) . ?
O18 C19 1.329(3) . ?
O18 C17 1.475(2) . ?
N8 C7 1.474(3) . ?
N8 C10 1.465(3) . ?
N8 C9 1.476(3) . ?
C11 C16 1.388(3) . ?
C11 C12 1.400(3) . ?
C11 C9 1.515(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C1 1.509(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(3) . ?
C6 C1 1.397(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(3) . ?
C1 C2 1.396(3) . ?
C17 H17 1.0000 . ?
C17 C10 1.514(3) . ?
C17 C21 1.523(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C2 1.396(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(4) . ?
C13 H13 0.9500 . ?
C2 H2 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
C19 S2 C21 92.70(10) . . ?
C19 O18 C17 114.52(16) . . ?
C7 N8 C9 111.08(16) . . ?
C10 N8 C7 112.20(16) . . ?
C10 N8 C9 112.95(17) . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 C9 121.23(19) . . ?
C12 C11 C9 120.13(19) . . ?
N8 C7 H7A 109.4 . . ?
N8 C7 H7B 109.4 . . ?
N8 C7 C1 111.20(17) . . ?
H7A C7 H7B 108.0 . . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C1 121.0(2) . . ?
C1 C6 H6 119.5 . . ?
C11 C16 H16 119.6 . . ?
C11 C16 C15 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
S1 C19 S2 124.59(12) . . ?
O18 C19 S2 113.19(15) . . ?
O18 C19 S1 122.22(16) . . ?
C6 C1 C7 119.48(19) . . ?
C2 C1 C7 122.04(19) . . ?
C2 C1 C6 118.4(2) . . ?
O18 C17 H17 108.8 . . ?
O18 C17 C10 108.24(16) . . ?
O18 C17 C21 108.29(16) . . ?
C10 C17 H17 108.8 . . ?
C10 C17 C21 113.87(18) . . ?
C21 C17 H17 108.8 . . ?
N8 C10 C17 112.83(17) . . ?
N8 C10 H10A 109.0 . . ?
N8 C10 H10B 109.0 . . ?
C17 C10 H10A 109.0 . . ?
C17 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N8 C9 C11 110.64(17) . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C1 C2 C3 120.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
S2 C21 H21A 110.8 . . ?
S2 C21 H21B 110.8 . . ?
C17 C21 S2 104.58(15) . . ?
C17 C21 H21A 110.8 . . ?
C17 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?

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
O18 C17 C10 N8 65.6(2) . . . . ?
O18 C17 C21 S2 26.49(19) . . . . ?
N8 C7 C1 C6 -73.3(2) . . . . ?
N8 C7 C1 C2 104.9(2) . . . . ?
C11 C16 C15 C14 -1.7(3) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C7 N8 C10 C17 140.65(18) . . . . ?
C7 N8 C9 C11 -79.0(2) . . . . ?
C7 C1 C2 C3 -177.5(2) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C16 C11 C12 C13 -0.4(3) . . . . ?
C16 C11 C9 N8 119.2(2) . . . . ?
C16 C15 C14 C13 0.3(3) . . . . ?
C5 C6 C1 C7 177.92(19) . . . . ?
C5 C6 C1 C2 -0.3(3) . . . . ?
C5 C4 C3 C2 -0.8(3) . . . . ?
C12 C11 C16 C15 1.7(3) . . . . ?
C12 C11 C9 N8 -61.2(3) . . . . ?
C4 C3 C2 C1 -0.1(3) . . . . ?
C15 C14 C13 C12 1.0(3) . . . . ?
C19 S2 C21 C17 -19.23(15) . . . . ?
C19 O18 C17 C10 -147.90(17) . . . . ?
C19 O18 C17 C21 -24.0(2) . . . . ?
C1 C6 C5 C4 -0.6(3) . . . . ?
C17 O18 C19 S2 9.0(2) . . . . ?
C17 O18 C19 S1 -171.27(15) . . . . ?
C10 N8 C7 C1 -74.1(2) . . . . ?
C10 N8 C9 C11 153.96(18) . . . . ?
C10 C17 C21 S2 146.94(15) . . . . ?
C9 N8 C7 C1 158.42(17) . . . . ?
C9 N8 C10 C17 -92.9(2) . . . . ?
C9 C11 C16 C15 -178.71(19) . . . . ?
C9 C11 C12 C13 -180.0(2) . . . . ?
C21 S2 C19 S1 -172.84(15) . . . . ?
C21 S2 C19 O18 6.93(17) . . . . ?
C21 C17 C10 N8 -54.9(2) . . . . ?

_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 1.174
_oxdiff_exptl_absorpt_empirical_full_min 0.794
