# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_ZJH-20230830_auto
_database_code_depnum_ccdc_archive 'CCDC 2322316'
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_audit_creation_date             2023-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C21 H19 N3 O3 S'
_chemical_formula_sum            'C21 H19 N3 O3 S'
_chemical_formula_weight         393.47
_chemical_absolute_configuration ad
_chemical_oxdiff_formula         'C1 H1 O1 N1 S1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           ' R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x+1/3,y+2/3,z+2/3
5 -y+1/3,x-y+2/3,z+2/3
6 -x+y+1/3,-x+2/3,z+2/3
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3

_symmetry_Int_Tables_number      146
_cell_length_a                   21.7227(2)
_cell_length_b                   21.7227(2)
_cell_length_c                   11.97970(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4895.58(8)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1930
_cell_measurement_theta_min      4.0680
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.2011
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1862.6367
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24617
_diffrn_reflns_theta_full        71.4883
_diffrn_reflns_theta_max         71.49
_diffrn_reflns_theta_min         4.07
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9920
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00   1.00   1.00    1.27    --  -35.62 117.00  65.00   83
  2  ω     21.00  82.00   1.00    1.27    --   35.62-117.00 -22.00   61
  3  ω    103.00 174.00   1.00    5.10    --  106.81  77.00-179.00   71
  4  ω     38.00 139.00   1.00    5.10    --  106.81 -87.00-131.00  101
  5  ω     49.00 138.00   1.00    5.10    --  106.81-164.00-170.00   89
  6  ω     39.00 134.00   1.00    5.10    --  106.81 -77.00  54.00   95
  7  ω     86.00 177.00   1.00    5.10    --  106.81  32.00  -8.00   91
  8  ω   -108.00 -39.00   1.00    1.27    --  -35.62-178.00  90.00   69
  9  ω   -108.00 -39.00   1.00    1.27    --  -35.62-178.00  60.00   69
 10  ω    -32.00  52.00   1.00    1.27    --   35.62 -57.00   0.00   84
 11  ω    -32.00  52.00   1.00    1.27    --   35.62 -57.00  90.00   84
 12  ω     61.00 108.00   1.00    1.27    --   35.62 178.00   0.00   47
 13  ω     89.00 175.00   1.00    5.10    --  106.81  45.00-150.00   86
 14  ω     89.00 174.00   1.00    5.10    --  106.81  61.00-180.00   85
 15  ω     89.00 174.00   1.00    5.10    --  106.81  61.00 -60.00   85
 16  ω     40.00 108.00   1.00    5.10    --  106.81-111.00  60.00   68
 17  ω     37.00 107.00   1.00    5.10    --  106.81 -95.00 150.00   70
 18  ω    103.00 174.00   1.00    5.10    --  106.81  77.00  30.00   71
 19  ω     38.00 124.00   1.00    5.10    --  106.81 -45.00 -90.00   86
 20  ω   -103.00 -19.00   1.00    1.27    --  -35.62 -57.00  30.00   84
 21  ω   -105.00 -17.00   1.00    1.27    --  -35.62 -38.00 120.00   88
 22  ω   -103.00 -19.00   1.00    1.27    --  -35.62 -57.00  90.00   84
 23  ω   -103.00 -18.00   1.00    1.27    --  -35.62 -60.00-146.00   85
 24  ω   -103.00 -19.00   1.00    1.27    --  -35.62 -57.00 -30.00   84
 25  ω     85.00 177.00   1.00    5.10    --  106.81  30.00 -90.00   92
 26  ω     85.00 177.00   1.00    5.10    --  106.81  30.00  90.00   92
 27  ω     85.00 177.00   1.00    5.10    --  106.81  30.00 120.00   92
 28  ω     89.00 174.00   1.00    5.10    --  106.81  61.00   0.00   85
 29  ω     40.00 125.00   1.00    5.10    --  106.81 -61.00-180.00   85
 30  ω     89.00 175.00   1.00    5.10    --  106.81  45.00 150.00   86
 31  ω     85.00 177.00   1.00    5.10    --  106.81  30.00 -60.00   92
 32  ω     89.00 175.00   1.00    5.10    --  106.81  45.00-120.00   86
 33  ω     89.00 174.00   1.00    5.10    --  106.81  61.00 -30.00   85
 34  ω     85.00 177.00   1.00    5.10    --  106.81  30.00  60.00   92
 35  ω   -103.00 -19.00   1.00    1.27    --  -35.62 -57.00 -90.00   84
 36  ω   -108.00 -39.00   1.00    1.27    --  -35.62-178.00-180.00   69
 37  ω     19.00 103.00   1.00    1.27    --   35.62  57.00-120.00   84
 38  ω     19.00  89.00   1.00    1.27    --   35.62  57.00-180.00   70
 39  ω      6.00 107.00   1.00    1.27    --   35.62  19.00  90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0216317000
_diffrn_orient_matrix_UB_12      0.0311461000
_diffrn_orient_matrix_UB_13      -0.1184155000
_diffrn_orient_matrix_UB_21      -0.0705392000
_diffrn_orient_matrix_UB_22      -0.0606938000
_diffrn_orient_matrix_UB_23      -0.0461518000
_diffrn_orient_matrix_UB_31      -0.0353428000
_diffrn_orient_matrix_UB_32      0.0453981000
_diffrn_orient_matrix_UB_33      0.0197311000
_diffrn_oxdiff_digest_frames     
;
0191b05d8c97e3b9636d9afba5b0e4619e0003012d9
;
_diffrn_oxdiff_digest_hkl        
;
0121fbfa460edf4546d35df6fdb8a7836952fe
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.989
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              23
_reflns_limit_k_min              -22
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                4138
_reflns_number_total             4218
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.4101
_refine_diff_density_min         -0.2924
_refine_diff_density_rms         0.1303
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_d_res_high            0.8130
_refine_ls_d_res_low             10.8613
_refine_ls_goodness_of_fit_ref   1.0110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.0110
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1804P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.1875
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C23(H23), C27(H27), C25(H25), C3(H3), C26(H26), C4(H4),
 C24(H24)
2.c Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c)
;
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_refinement_flags_posn
S17 S 0.27438(5) 0.30345(6) 0.68330(10) 0.0874(3) Uani 1.000000 .
O18 O 0.51650(13) 0.46177(11) 0.76601(14) 0.0570(5) Uani 1.000000 .
O19 O 0.51636(12) 0.33525(11) 0.65681(19) 0.0593(5) Uani 1.000000 .
O28 O 0.64897(13) 0.49778(13) 0.71834(18) 0.0640(5) Uani 1.000000 .
N9 N 0.69036(12) 0.47251(14) 0.5601(2) 0.0556(5) Uani 1.000000 .
N13 N 0.40893(13) 0.41140(12) 0.6736(2) 0.0516(5) Uani 1.000000 .
N15 N 0.39919(14) 0.30510(12) 0.6754(2) 0.0533(5) Uani 1.000000 .
C1 C 0.67376(13) 0.46228(12) 0.4457(2) 0.0474(5) Uani 1.000000 .
C12 C 0.48152(14) 0.42593(12) 0.66820(18) 0.0434(5) Uani 1.000000 .
C22 C 0.57092(14) 0.59202(13) 0.46970(18) 0.0445(5) Uani 1.000000 .
C11 C 0.56967(12) 0.54235(12) 0.55695(17) 0.0415(4) Uani 1.000000 .
H11 H 0.58318(12) 0.56417(12) 0.63108(17) 0.0498(5) Uiso 1.000000 R
C7 C 0.59435(12) 0.48813(11) 0.53463(17) 0.0402(4) Uani 1.000000 .
C6 C 0.61585(12) 0.47239(12) 0.42573(19) 0.0427(5) Uani 1.000000 .
C10 C 0.51729(11) 0.46498(12) 0.56100(17) 0.0391(4) Uani 1.000000 .
H10 H 0.48602(11) 0.44775(12) 0.49563(17) 0.0469(5) Uiso 1.000000 R
C16 C 0.47008(14) 0.35030(12) 0.66610(17) 0.0452(5) Uani 1.000000 .
C8 C 0.64577(14) 0.48630(13) 0.6175(2) 0.0494(5) Uani 1.000000 .
C14 C 0.36161(15) 0.34180(15) 0.6781(2) 0.0531(6) Uani 1.000000 .
C5 C 0.58871(17) 0.46437(15) 0.3197(2) 0.0540(6) Uani 1.000000 .
H5 H 0.55014(17) 0.47069(15) 0.3055(2) 0.0647(7) Uiso 1.000000 R
C2 C 0.70549(16) 0.44469(15) 0.3606(3) 0.0608(7) Uani 1.000000 .
H2 H 0.74370(16) 0.43774(15) 0.3746(3) 0.0730(8) Uiso 1.000000 R
C23 C 0.63150(19) 0.65882(16) 0.4634(3) 0.0623(7) Uani 1.000000 .
H23 H 0.66954(19) 0.66992(16) 0.5109(3) 0.0747(8) Uiso 1.000000 R
C27 C 0.51563(18) 0.57623(16) 0.3986(2) 0.0584(6) Uani 1.000000 .
H27 H 0.47490(18) 0.53166(16) 0.4015(2) 0.0700(8) Uiso 1.000000 R
C25 C 0.5787(3) 0.6927(2) 0.3181(2) 0.0751(10) Uani 1.000000 .
H25 H 0.5804(3) 0.7267(2) 0.2692(2) 0.0901(12) Uiso 1.000000 R
C3 C 0.6783(2) 0.43795(17) 0.2553(3) 0.0682(8) Uani 1.000000 .
H3 H 0.6995(2) 0.42733(17) 0.1966(3) 0.0818(10) Uiso 1.000000 R
C26 C 0.5200(3) 0.6265(2) 0.3220(3) 0.0739(9) Uani 1.000000 .
H26 H 0.4825(3) 0.6148(2) 0.2731(3) 0.0886(11) Uiso 1.000000 R
C4 C 0.6207(2) 0.44637(18) 0.2333(2) 0.0665(8) Uani 1.000000 .
H4 H 0.6028(2) 0.44012(18) 0.1610(2) 0.0798(10) Uiso 1.000000 R
C24 C 0.6360(2) 0.70874(18) 0.3881(3) 0.0750(9) Uani 1.000000 .
H24 H 0.6772(2) 0.75296(18) 0.3839(3) 0.0900(11) Uiso 1.000000 R
C20 C 0.3663(2) 0.22878(17) 0.6841(3) 0.0734(9) Uani 1.000000 .
H20a H 0.4017(4) 0.2151(2) 0.675(3) 0.1101(13) Uiso 1.000000 GR
H20b H 0.3444(18) 0.2137(3) 0.7561(13) 0.1101(13) Uiso 1.000000 GR
H20c H 0.3308(15) 0.20681(17) 0.627(2) 0.1101(13) Uiso 1.000000 GR
C21 C 0.3925(2) 0.4688(2) 0.6750(3) 0.0712(9) Uani 1.000000 .
H21a H 0.4354(4) 0.5133(3) 0.686(3) 0.1068(13) Uiso 1.000000 GR
H21b H 0.3715(19) 0.4699(13) 0.6051(13) 0.1068(13) Uiso 1.000000 GR
H21c H 0.3597(17) 0.4610(11) 0.734(2) 0.1068(13) Uiso 1.000000 GR
H9 H 0.752(4) 0.492(4) 0.577(6) 0.12(2) Uiso 1.000000 .
H18 H 0.514(2) 0.426(2) 0.835(4) 0.067(10) Uiso 1.000000 .


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
S17 C14 1.646(3) . ?
O18 C12 1.402(3) . ?
O18 H18 1.11(5) . ?
O19 C16 1.208(3) . ?
O28 C8 1.228(4) . ?
N9 C1 1.407(4) . ?
N9 C8 1.339(4) . ?
N9 H9 1.21(8) . ?
N13 C12 1.447(3) . ?
N13 C14 1.339(4) . ?
N13 C21 1.459(3) . ?
N15 C16 1.355(4) . ?
N15 C14 1.398(4) . ?
N15 C20 1.444(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.387(4) . ?
C12 C10 1.521(3) . ?
C12 C16 1.534(3) . ?
C22 C11 1.493(3) . ?
C22 C23 1.390(4) . ?
C22 C27 1.368(4) . ?
C11 H11 0.9800 . ?
C11 C7 1.542(3) . ?
C11 C10 1.486(3) . ?
C7 C6 1.482(3) . ?
C7 C10 1.521(3) . ?
C7 C8 1.510(3) . ?
C6 C5 1.374(4) . ?
C10 H10 0.9800 . ?
C5 H5 0.9300 . ?
C5 C4 1.407(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.393(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(6) . ?
C25 C24 1.394(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(6) . ?
C26 H26 0.9300 . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 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
H18 O18 C12 114(2) . . ?
C8 N9 C1 112.3(2) . . ?
H9 N9 C1 112(3) . . ?
H9 N9 C8 130(3) . . ?
C14 N13 C12 112.7(2) . . ?
C21 N13 C12 121.4(2) . . ?
C21 N13 C14 126.0(3) . . ?
C14 N15 C16 111.4(2) . . ?
C20 N15 C16 124.7(3) . . ?
C20 N15 C14 123.9(3) . . ?
C6 C1 N9 108.7(2) . . ?
C2 C1 N9 129.5(3) . . ?
C2 C1 C6 121.8(3) . . ?
N13 C12 O18 108.22(19) . . ?
C10 C12 O18 114.34(19) . . ?
C10 C12 N13 110.90(19) . . ?
C16 C12 O18 111.17(19) . . ?
C16 C12 N13 101.1(2) . . ?
C16 C12 C10 110.33(17) . . ?
C23 C22 C11 117.3(2) . . ?
C27 C22 C11 123.9(2) . . ?
C27 C22 C23 118.8(2) . . ?
H11 C11 C22 113.09(12) . . ?
C7 C11 C22 122.89(18) . . ?
C7 C11 H11 113.09(10) . . ?
C10 C11 C22 124.55(18) . . ?
C10 C11 H11 113.09(11) . . ?
C10 C11 C7 60.26(14) . . ?
C6 C7 C11 126.79(18) . . ?
C10 C7 C11 58.06(14) . . ?
C10 C7 C6 121.89(18) . . ?
C8 C7 C11 116.76(18) . . ?
C8 C7 C6 104.5(2) . . ?
C8 C7 C10 124.1(2) . . ?
C7 C6 C1 107.3(2) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C7 132.7(2) . . ?
C11 C10 C12 123.16(18) . . ?
C7 C10 C12 122.05(18) . . ?
C7 C10 C11 61.68(14) . . ?
H10 C10 C12 113.48(12) . . ?
H10 C10 C11 113.48(11) . . ?
H10 C10 C7 113.48(11) . . ?
N15 C16 O19 127.6(2) . . ?
C12 C16 O19 125.5(2) . . ?
C12 C16 N15 106.9(2) . . ?
N9 C8 O28 125.3(2) . . ?
C7 C8 O28 127.5(3) . . ?
C7 C8 N9 107.2(2) . . ?
N13 C14 S17 127.8(2) . . ?
N15 C14 S17 124.4(2) . . ?
N15 C14 N13 107.8(2) . . ?
H5 C5 C6 120.81(16) . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 H5 120.8(2) . . ?
H2 C2 C1 121.31(19) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.31(18) . . ?
H23 C23 C22 119.48(16) . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5(2) . . ?
H27 C27 C22 119.80(17) . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8(2) . . ?
C26 C25 H25 120.30(19) . . ?
C24 C25 H25 120.3(2) . . ?
C24 C25 C26 119.4(3) . . ?
H3 C3 C2 118.89(18) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.89(17) . . ?
C25 C26 C27 120.7(3) . . ?
H26 C26 C27 119.7(2) . . ?
H26 C26 C25 119.66(19) . . ?
C3 C4 C5 120.2(3) . . ?
H4 C4 C5 119.9(2) . . ?
H4 C4 C3 119.88(17) . . ?
C25 C24 C23 119.6(3) . . ?
H24 C24 C23 120.2(2) . . ?
H24 C24 C25 120.2(2) . . ?
H20a C20 N15 109.5 . . ?
H20b C20 N15 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 N15 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 N13 109.5 . . ?
H21b C21 N13 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 N13 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?


_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 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.797
