# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_triphenylamine_aroyl-SN-ketene_acetal
_database_code_depnum_ccdc_archive 'CCDC 2486717'
loop_
_audit_author_name
_audit_author_address
'Sarah Merzenich'
;Heinrich Heine University Duesseldorf
Germany
;
_audit_update_record             
;
2025-09-09 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-09-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            triphenylamine_aroyl-S,N-ketene_acetal
_chemical_name_systematic        
(Z)-2-(3-(4-(diphenylamino)benzyl)benzo[d]thiazol-2(3H)-ylidene)-1-phenylethan-1-one
_chemical_formula_moiety         'C34 H26 N2 O S'
_chemical_formula_sum            'C34 H26 N2 O S'
_chemical_formula_weight         510.63
_chemical_melting_point          '102 \%C'
_chemical_oxdiff_formula         'C34 H26 N2 O S '
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                   16.25650(10)
_cell_length_b                   8.23820(10)
_cell_length_c                   19.28180(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.9410(10)
_cell_angle_gamma                90
_cell_volume                     2581.95(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26490
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      78.7970
_cell_measurement_theta_min      2.7120
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 2 -3 0.0830
4 2 -11 0.0112
-3 0 12 0.0551
-6 1 10 0.0759
-7 2 9 0.0777
-2 2 11 0.0681
-7 3 6 0.0779
-1 3 10 0.0709
-7 4 5 0.0746
1 0 1 0.1022
0 -4 -9 0.0224
-1 4 9 0.0683
-2 5 6 0.0647
-4 5 4 0.0675
-1 -4 -7 0.0215
0 -1 -1 0.0227
-1 2 1 0.0563
2 1 2 0.0970
1 2 1 0.0718
10 -1 3 0.0905
-1 -2 -1 0.0186
0 -2 1 0.0260
-1 -1 0 0.0198
0 2 -1 0.0448
2 1 0 0.0821

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.6805 1.5594 -3.2005 -0.0056 -0.0200 -0.9998
3.9362 1.7611 -10.9317 0.4292 0.9032 -0.0093
-2.5355 -0.3029 12.1774 -0.6855 -0.7240 0.0769
-6.3066 1.4574 9.5605 -0.7505 -0.5192 -0.4090
-6.6923 2.0087 8.5893 -0.7618 -0.4171 -0.4958
-1.8191 2.4609 10.9366 -0.9574 -0.2853 -0.0453
-7.4099 2.8479 6.0596 -0.7165 -0.2159 -0.6633
-0.7762 3.3214 9.7817 -0.9963 -0.0800 -0.0301
-6.6626 3.5213 5.2569 -0.7531 -0.0628 -0.6550
1.0001 -0.0006 0.9987 -0.0592 -0.0098 0.1096
0.3383 -3.7150 -9.0010 0.9992 -0.0246 0.0322
-0.8558 3.7894 8.7900 -0.9960 0.0243 -0.0861
-1.5487 4.5855 6.2026 -0.9419 0.2237 -0.2504
-4.3496 4.5134 4.3797 -0.8249 0.1947 -0.5307
-0.5578 -4.3741 -7.1594 0.9722 -0.2318 0.0341
-0.0024 -0.9985 -1.0012 0.1843 -0.0787 0.0331
-0.9953 1.9975 1.0037 -0.3095 0.1671 -0.1758
2.0021 0.9977 1.9992 -0.2434 0.1074 0.1630
1.0038 1.9971 1.0023 -0.3092 0.2441 -0.0027
9.7067 -1.3955 3.4750 -0.0312 0.0286 0.9991
-1.0038 -1.9971 -1.0023 0.3092 -0.2441 0.0027
-0.0030 -1.9981 0.9958 0.1908 -0.3021 0.1353
-1.0013 -0.9986 -0.0011 0.1249 -0.1654 -0.0304
0.0030 1.9981 -0.9958 -0.1908 0.3021 -0.1353
2.0009 0.9984 0.0004 -0.1248 0.2039 0.1170

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.272
_diffrn_reflns_theta_min         2.718
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  14.00   0.50    0.39    --  -46.76 102.00  90.00  190
  2  ω      8.00  81.00   0.50    0.39    --   46.76-102.00 -12.00  146
  3  ω    -81.00 -21.00   0.50    1.56    --  -91.75 102.00  90.00  120
  4  ω    106.00 178.00   0.50    1.56    --  113.25 102.00  90.00  144
  5  ω     43.00 106.00   0.50    1.56    --  113.25-102.00 -12.00  126
  6  ω    106.00 178.00   0.50    1.56    --  113.25 102.00  90.00  144
  7  ω   -118.00 -24.00   0.50    0.39    --  -46.76 -77.00 -30.00  188
  8  ω    -48.00  26.00   0.50    0.39    --  -46.76  38.00 -30.00  148
  9  ω    -28.00  21.00   0.50    0.39    --   46.76 -19.00  90.00   98
 10  ω    -28.00  21.00   0.50    0.39    --   46.76 -19.00-120.00   98
 11  ω     63.00 118.00   0.50    0.39    --   46.76 178.00-180.00  110
 12  ω    -28.00  21.00   0.50    0.39    --   46.76 -19.00 -30.00   98
 13  ω    -28.00  21.00   0.50    0.39    --   46.76 -19.00   0.00   98
 14  ω   -163.00 -77.00   0.50    1.56    --  -91.75 -57.00   0.00  172
 15  ω   -163.00 -78.00   0.50    1.56    --  -91.75 -53.00  16.97  170
 16  ω    -48.00 -19.00   0.50    1.56    --  -91.75  38.00-150.00   58
 17  ω    -48.00 -19.00   0.50    1.56    --  -91.75  38.00 -60.00   58
 18  ω    -48.00 -19.00   0.50    1.56    --  -91.75  38.00   0.00   58
 19  ω   -149.00 -78.00   0.50    1.56    --  -91.75 -52.00 103.94  142
 20  ω    -85.00 -23.00   0.50    1.56    --  -91.75 125.00-150.00  124
 21  ω   -115.00 -76.00   0.50    1.56    --  -91.75 -62.00  61.19   78
 22  ω    -64.00 -26.00   0.50    1.56    --  -91.75 125.00-180.00   76
 23  ω   -121.00 -75.00   0.50    1.56    --  -91.75 -62.00  90.91   92
 24  ω   -147.00-119.00   0.50    1.56    --  -91.75 -52.00 103.94   56
 25  ω    -62.00 -19.00   0.50    1.56    --  -91.75  57.00 -60.00   86
 26  ω    -65.00 -25.00   0.50    1.56    --  -91.75  57.00  30.00   80
 27  ω   -158.00 -83.00   0.50    1.56    --  -91.75 -52.00  34.80  150
 28  ω   -145.00-100.00   0.50    1.56    --  -91.75-102.00 -12.00   90
 29  ω   -153.00-127.00   0.50    1.56    --  -91.75 -62.00  90.91   52
 30  ω     53.00 106.00   0.50    1.56    --  113.25 -99.00 -60.00  106
 31  ω     46.00 105.00   0.50    1.56    --  113.25 -99.00  30.00  118
 32  ω     44.00 106.00   0.50    1.56    --  113.25-125.00 -90.00  124
 33  ω     43.00  99.00   0.50    1.56    --  113.25 -77.00 -90.00  112
 34  ω     43.00  80.00   0.50    1.56    --  113.25 -77.00 150.00   74
 35  ω     76.00 102.00   0.50    1.56    --  113.25 -99.00  90.00   52
 36  ω     79.00 105.00   0.50    1.56    --  113.25 -99.00 150.00   52
 37  ω     46.00 107.00   0.50    1.56    --  113.25-125.00-180.00  122
 38  ω     48.00  94.00   0.50    1.56    --  113.25-125.00-120.00   92
 39  ω     72.00 104.00   0.50    1.56    --  113.25 -99.00-120.00   64
 40  ω     47.00  99.00   0.50    1.56    --  113.25-125.00   0.00  104
 41  ω     66.00 100.00   0.50    1.56    --  113.25 -77.00  30.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0000700000
_diffrn_orient_matrix_UB_12      -0.1250667000
_diffrn_orient_matrix_UB_13      -0.0593852000
_diffrn_orient_matrix_UB_21      0.0385048000
_diffrn_orient_matrix_UB_22      0.1270986000
_diffrn_orient_matrix_UB_23      -0.0482787000
_diffrn_orient_matrix_UB_31      0.0866061000
_diffrn_orient_matrix_UB_32      -0.0563928000
_diffrn_orient_matrix_UB_33      0.0229487000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4914
_reflns_number_total             5340
_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 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_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         0.183
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.071
_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)+(0.0377P)²+0.8214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0831
_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 Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C22(H22), C18(H18), C8(H8), C24(H24), C28(H28), C30(H30),
 C25(H25), C31(H31), C33(H33), C11(H11), C32(H32), C5(H5), C26(H26), C4(H4),
 C12(H12), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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 0.87771(2) 0.49269(3) 0.61270(2) 0.02696(8) Uani 1 1 d . . . . .
O1 O 0.92224(6) 0.25590(11) 0.52737(4) 0.0348(2) Uani 1 1 d . . . . .
N2 N 0.52349(5) 0.82947(12) 0.33512(5) 0.0250(2) Uani 1 1 d . . . . .
N1 N 0.84701(6) 0.73906(12) 0.53421(5) 0.0259(2) Uani 1 1 d . . . . .
C20 C 0.60147(6) 0.83296(13) 0.36941(5) 0.0227(2) Uani 1 1 d . . . . .
C19 C 0.61811(7) 0.72973(14) 0.42509(6) 0.0255(2) Uani 1 1 d . . . . .
H19 H 0.576984 0.656341 0.440087 0.031 Uiso 1 1 calc R U . . .
C23 C 0.45344(6) 0.79122(13) 0.37576(6) 0.0232(2) Uani 1 1 d . . . . .
C29 C 0.51700(7) 0.81984(13) 0.26187(6) 0.0234(2) Uani 1 1 d . . . . .
C21 C 0.66272(7) 0.94095(14) 0.34861(6) 0.0244(2) Uani 1 1 d . . . . .
H21 H 0.652170 1.013743 0.311298 0.029 Uiso 1 1 calc R U . . .
C22 C 0.73887(7) 0.94215(13) 0.38229(6) 0.0239(2) Uani 1 1 d . . . . .
H22 H 0.780172 1.015154 0.367288 0.029 Uiso 1 1 calc R U . . .
C18 C 0.69416(7) 0.73287(14) 0.45895(6) 0.0258(2) Uani 1 1 d . . . . .
H18 H 0.704191 0.662197 0.497089 0.031 Uiso 1 1 calc R U . . .
C34 C 0.58155(7) 0.76142(14) 0.22229(6) 0.0265(2) Uani 1 1 d . . . . .
C17 C 0.75582(6) 0.83785(13) 0.43785(6) 0.0231(2) Uani 1 1 d . . . . .
C8 C 0.88953(7) 0.49873(14) 0.47019(6) 0.0269(2) Uani 1 1 d . . . . .
H8 H 0.885124 0.553354 0.426893 0.032 Uiso 1 1 calc R U . . .
C9 C 0.91430(7) 0.33306(15) 0.47196(6) 0.0270(2) Uani 1 1 d . . . . .
C10 C 0.93155(7) 0.24805(14) 0.40475(6) 0.0263(2) Uani 1 1 d . . . . .
C24 C 0.43679(7) 0.88347(14) 0.43417(6) 0.0267(2) Uani 1 1 d . . . . .
H24 H 0.470740 0.973658 0.445760 0.032 Uiso 1 1 calc R U . . .
C28 C 0.40300(7) 0.66054(14) 0.35868(6) 0.0281(2) Uani 1 1 d . . . . .
H28 H 0.414060 0.596761 0.318855 0.034 Uiso 1 1 calc R U . . .
C7 C 0.87189(6) 0.58083(14) 0.53015(6) 0.0251(2) Uani 1 1 d . . . . .
C6 C 0.82662(6) 0.79190(15) 0.60040(6) 0.0267(2) Uani 1 1 d . . . . .
C30 C 0.44406(7) 0.86716(14) 0.22826(6) 0.0276(2) Uani 1 1 d . . . . .
H30 H 0.399798 0.908867 0.254432 0.033 Uiso 1 1 calc R U . . .
C15 C 0.97874(7) 0.10705(15) 0.40676(6) 0.0277(2) Uani 1 1 d . . . . .
C1 C 0.84029(7) 0.67185(15) 0.65034(6) 0.0278(2) Uani 1 1 d . . . . .
C16 C 0.83982(7) 0.84447(14) 0.47354(6) 0.0264(2) Uani 1 1 d . . . . .
H16A H 0.882204 0.812907 0.439804 0.032 Uiso 1 1 calc R U . . .
H16B H 0.851162 0.957704 0.487984 0.032 Uiso 1 1 calc R U . . .
C25 C 0.37070(7) 0.84429(16) 0.47565(6) 0.0316(3) Uani 1 1 d . . . . .
H25 H 0.360090 0.906707 0.515952 0.038 Uiso 1 1 calc R U . . .
C2 C 0.82365(7) 0.70109(17) 0.71960(7) 0.0329(3) Uani 1 1 d . . . . .
C31 C 0.43614(8) 0.85340(15) 0.15674(6) 0.0325(3) Uani 1 1 d . . . . .
H31 H 0.385926 0.883637 0.134397 0.039 Uiso 1 1 calc R U . . .
C14 C 0.99693(7) 0.02284(16) 0.34666(7) 0.0316(3) Uani 1 1 d . . . . .
C33 C 0.57328(8) 0.75051(15) 0.15060(6) 0.0321(3) Uani 1 1 d . . . . .
H33 H 0.617870 0.711482 0.124075 0.039 Uiso 1 1 calc R U . . .
C11 C 0.90168(8) 0.30244(15) 0.34051(6) 0.0329(3) Uani 1 1 d . . . . .
H11 H 0.868798 0.397663 0.338052 0.040 Uiso 1 1 calc R U . . .
C32 C 0.50073(9) 0.79596(16) 0.11749(6) 0.0352(3) Uani 1 1 d . . . . .
H32 H 0.495203 0.787938 0.068486 0.042 Uiso 1 1 calc R U . . .
C27 C 0.33648(7) 0.62348(16) 0.39990(7) 0.0342(3) Uani 1 1 d . . . . .
C5 C 0.79610(7) 0.94340(16) 0.61864(7) 0.0328(3) Uani 1 1 d . . . . .
H5 H 0.786693 1.025066 0.584647 0.039 Uiso 1 1 calc R U . . .
C26 C 0.32012(7) 0.71445(16) 0.45848(7) 0.0351(3) Uani 1 1 d . . . . .
H26 H 0.274622 0.688077 0.486653 0.042 Uiso 1 1 calc R U . . .
C4 C 0.77980(8) 0.97168(17) 0.68806(7) 0.0367(3) Uani 1 1 d . . . . .
H4 H 0.758988 1.074411 0.701665 0.044 Uiso 1 1 calc R U . . .
C12 C 0.91967(9) 0.21841(16) 0.28026(7) 0.0365(3) Uani 1 1 d . . . . .
H12 H 0.898766 0.255998 0.236852 0.044 Uiso 1 1 calc R U . . .
C13 C 0.96809(8) 0.07962(17) 0.28312(7) 0.0344(3) Uani 1 1 d . . . . .
C3 C 0.79334(8) 0.85265(18) 0.73801(7) 0.0370(3) Uani 1 1 d . . . . .
H3 H 0.781770 0.875034 0.785184 0.044 Uiso 1 1 calc R U . . .
H13 H 0.9817(10) 0.020(2) 0.2398(9) 0.042(4) Uiso 1 1 d . . . . .
H27 H 0.3021(10) 0.530(2) 0.3878(8) 0.042(4) Uiso 1 1 d . . . . .
H15 H 1.0004(9) 0.0670(18) 0.4519(8) 0.031(3) Uiso 1 1 d . . . . .
H34 H 0.6327(9) 0.7260(17) 0.2447(7) 0.031(3) Uiso 1 1 d . . . . .
H2 H 0.8339(9) 0.617(2) 0.7543(8) 0.039(4) Uiso 1 1 d . . . . .
H14 H 1.0305(9) -0.077(2) 0.3509(8) 0.040(4) Uiso 1 1 d . . . . .


_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 C7 1.7507(11) . ?
S1 C1 1.7578(13) . ?
O1 C9 1.2481(14) . ?
N2 C20 1.4204(13) . ?
N2 C23 1.4280(14) . ?
N2 C29 1.4168(14) . ?
N1 C7 1.3675(15) . ?
N1 C6 1.3935(15) . ?
N1 C16 1.4601(14) . ?
C20 C19 1.3926(15) . ?
C20 C21 1.3990(15) . ?
C19 H19 0.9500 . ?
C19 C18 1.3888(15) . ?
C23 C24 1.3890(16) . ?
C23 C28 1.3896(16) . ?
C29 C34 1.3934(16) . ?
C29 C30 1.3974(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.3885(15) . ?
C22 H22 0.9500 . ?
C22 C17 1.3974(15) . ?
C18 H18 0.9500 . ?
C18 C17 1.3897(15) . ?
C34 C33 1.3895(16) . ?
C34 H34 0.975(14) . ?
C17 C16 1.5201(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.4232(17) . ?
C8 C7 1.3739(17) . ?
C9 C10 1.5035(16) . ?
C10 C15 1.3922(17) . ?
C10 C11 1.3968(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.3880(17) . ?
C28 H28 0.9500 . ?
C28 C27 1.3867(17) . ?
C6 C1 1.3957(17) . ?
C6 C5 1.3904(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.3875(17) . ?
C15 C14 1.3866(18) . ?
C15 H15 0.990(14) . ?
C1 C2 1.3879(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3860(19) . ?
C2 C3 1.3905(19) . ?
C2 H2 0.973(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.3876(19) . ?
C14 C13 1.3859(18) . ?
C14 H14 0.992(16) . ?
C33 H33 0.9500 . ?
C33 C32 1.3835(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3877(19) . ?
C32 H32 0.9500 . ?
C27 C26 1.3849(19) . ?
C27 H27 0.978(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.3883(19) . ?
C26 H26 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.389(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3887(19) . ?
C13 H13 0.995(17) . ?
C3 H3 0.9500 . ?

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
C7 S1 C1 90.76(6) . . ?
C20 N2 C23 117.56(9) . . ?
C29 N2 C20 121.10(9) . . ?
C29 N2 C23 119.18(9) . . ?
C7 N1 C6 115.17(10) . . ?
C7 N1 C16 122.74(10) . . ?
C6 N1 C16 122.06(10) . . ?
C19 C20 N2 120.47(10) . . ?
C19 C20 C21 118.64(10) . . ?
C21 C20 N2 120.89(10) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.74(10) . . ?
C18 C19 H19 119.6 . . ?
C24 C23 N2 119.47(10) . . ?
C24 C23 C28 119.60(10) . . ?
C28 C23 N2 120.91(10) . . ?
C34 C29 N2 121.39(10) . . ?
C34 C29 C30 118.89(10) . . ?
C30 C29 N2 119.71(10) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.25(10) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C17 121.15(10) . . ?
C17 C22 H22 119.4 . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C17 120.98(10) . . ?
C17 C18 H18 119.5 . . ?
C29 C34 H34 120.4(8) . . ?
C33 C34 C29 120.39(11) . . ?
C33 C34 H34 119.2(8) . . ?
C22 C17 C16 119.30(10) . . ?
C18 C17 C22 118.23(10) . . ?
C18 C17 C16 122.47(10) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.98(11) . . ?
O1 C9 C8 122.29(11) . . ?
O1 C9 C10 118.85(11) . . ?
C8 C9 C10 118.86(10) . . ?
C15 C10 C9 118.37(10) . . ?
C15 C10 C11 118.41(11) . . ?
C11 C10 C9 123.22(11) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.20(11) . . ?
C25 C24 H24 119.9 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.83(11) . . ?
C27 C28 H28 120.1 . . ?
N1 C7 S1 110.79(8) . . ?
N1 C7 C8 125.69(10) . . ?
C8 C7 S1 123.51(9) . . ?
N1 C6 C1 111.90(11) . . ?
C5 C6 N1 127.11(11) . . ?
C5 C6 C1 120.99(11) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.16(11) . . ?
C31 C30 H30 119.9 . . ?
C10 C15 H15 119.4(8) . . ?
C14 C15 C10 121.27(11) . . ?
C14 C15 H15 119.4(8) . . ?
C6 C1 S1 111.25(9) . . ?
C2 C1 S1 128.12(10) . . ?
C2 C1 C6 120.63(12) . . ?
N1 C16 C17 113.63(9) . . ?
N1 C16 H16A 108.8 . . ?
N1 C16 H16B 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.24(11) . . ?
C26 C25 H25 119.9 . . ?
C1 C2 C3 118.49(12) . . ?
C1 C2 H2 120.3(9) . . ?
C3 C2 H2 121.2(9) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.74(11) . . ?
C32 C31 H31 119.6 . . ?
C15 C14 H14 118.2(9) . . ?
C13 C14 C15 119.75(12) . . ?
C13 C14 H14 122.1(9) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.62(12) . . ?
C32 C33 H33 119.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.49(12) . . ?
C12 C11 H11 119.8 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.19(11) . . ?
C33 C32 H32 120.4 . . ?
C28 C27 H27 119.0(10) . . ?
C26 C27 C28 120.69(12) . . ?
C26 C27 H27 120.3(10) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 C6 117.98(12) . . ?
C4 C5 H5 121.0 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.43(11) . . ?
C27 C26 H26 120.3 . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.28(13) . . ?
C3 C4 H4 119.4 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.30(12) . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.76(12) . . ?
C14 C13 H13 120.0(9) . . ?
C12 C13 H13 120.3(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.63(12) . . ?
C4 C3 H3 119.7 . . ?

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 C1 C2 C3 -179.36(9) . . . . ?
O1 C9 C10 C15 -19.34(15) . . . . ?
O1 C9 C10 C11 159.80(11) . . . . ?
N2 C20 C19 C18 -179.83(10) . . . . ?
N2 C20 C21 C22 -179.52(10) . . . . ?
N2 C23 C24 C25 -177.65(10) . . . . ?
N2 C23 C28 C27 178.45(11) . . . . ?
N2 C29 C34 C33 178.91(10) . . . . ?
N2 C29 C30 C31 -177.97(10) . . . . ?
N1 C6 C1 S1 -0.66(12) . . . . ?
N1 C6 C1 C2 -179.97(10) . . . . ?
N1 C6 C5 C4 -179.90(11) . . . . ?
C20 N2 C23 C24 55.98(14) . . . . ?
C20 N2 C23 C28 -122.35(11) . . . . ?
C20 N2 C29 C34 21.19(16) . . . . ?
C20 N2 C29 C30 -159.87(10) . . . . ?
C20 C19 C18 C17 -0.56(18) . . . . ?
C20 C21 C22 C17 -0.77(17) . . . . ?
C19 C20 C21 C22 1.18(17) . . . . ?
C19 C18 C17 C22 0.98(17) . . . . ?
C19 C18 C17 C16 -179.88(11) . . . . ?
C23 N2 C20 C19 32.31(15) . . . . ?
C23 N2 C20 C21 -146.98(11) . . . . ?
C23 N2 C29 C34 -141.70(11) . . . . ?
C23 N2 C29 C30 37.24(15) . . . . ?
C23 C24 C25 C26 -1.01(17) . . . . ?
C23 C28 C27 C26 -0.64(18) . . . . ?
C29 N2 C20 C19 -130.85(11) . . . . ?
C29 N2 C20 C21 49.86(15) . . . . ?
C29 N2 C23 C24 -140.53(11) . . . . ?
C29 N2 C23 C28 41.14(15) . . . . ?
C29 C34 C33 C32 -0.60(18) . . . . ?
C29 C30 C31 C32 -1.36(18) . . . . ?
C21 C20 C19 C18 -0.53(17) . . . . ?
C21 C22 C17 C18 -0.31(17) . . . . ?
C21 C22 C17 C16 -179.48(10) . . . . ?
C22 C17 C16 N1 175.17(10) . . . . ?
C18 C17 C16 N1 -3.96(16) . . . . ?
C34 C29 C30 C31 1.00(17) . . . . ?
C34 C33 C32 C31 0.25(19) . . . . ?
C8 C9 C10 C15 160.63(10) . . . . ?
C8 C9 C10 C11 -20.23(16) . . . . ?
C9 C8 C7 S1 -0.10(16) . . . . ?
C9 C8 C7 N1 -179.43(10) . . . . ?
C9 C10 C15 C14 -179.98(10) . . . . ?
C9 C10 C11 C12 -179.90(11) . . . . ?
C10 C15 C14 C13 0.26(17) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C24 C23 C28 C27 0.12(17) . . . . ?
C24 C25 C26 C27 0.48(19) . . . . ?
C28 C23 C24 C25 0.70(16) . . . . ?
C28 C27 C26 C25 0.34(19) . . . . ?
C7 S1 C1 C6 -1.37(8) . . . . ?
C7 S1 C1 C2 177.87(11) . . . . ?
C7 N1 C6 C1 3.17(13) . . . . ?
C7 N1 C6 C5 -176.81(10) . . . . ?
C7 N1 C16 C17 89.07(13) . . . . ?
C7 C8 C9 O1 -1.02(17) . . . . ?
C7 C8 C9 C10 179.01(10) . . . . ?
C6 N1 C7 S1 -4.18(11) . . . . ?
C6 N1 C7 C8 175.22(10) . . . . ?
C6 N1 C16 C17 -89.08(12) . . . . ?
C6 C1 C2 C3 -0.19(17) . . . . ?
C6 C5 C4 C3 -0.08(18) . . . . ?
C30 C29 C34 C33 -0.03(17) . . . . ?
C30 C31 C32 C33 0.72(19) . . . . ?
C15 C10 C11 C12 -0.76(18) . . . . ?
C15 C14 C13 C12 -1.43(18) . . . . ?
C1 S1 C7 N1 3.09(8) . . . . ?
C1 S1 C7 C8 -176.33(10) . . . . ?
C1 C6 C5 C4 0.12(17) . . . . ?
C1 C2 C3 C4 0.22(18) . . . . ?
C16 N1 C7 S1 177.55(8) . . . . ?
C16 N1 C7 C8 -3.05(16) . . . . ?
C16 N1 C6 C1 -178.54(9) . . . . ?
C16 N1 C6 C5 1.47(16) . . . . ?
C11 C10 C15 C14 0.83(17) . . . . ?
C11 C12 C13 C14 1.5(2) . . . . ?
C5 C6 C1 S1 179.32(8) . . . . ?
C5 C6 C1 C2 0.01(17) . . . . ?
C5 C4 C3 C2 -0.09(19) . . . . ?

_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 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.844
_exptl_crystal_preparation       Luminescent
