# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_anna_ros845_yellow_2
_database_code_depnum_ccdc_archive 'CCDC 2236719'
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
naksenov@ncfu.ru
''
''
''
''
_chemical_name_common            ?
_chemical_name_systematic        
'2-((2,5-dioxo-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)amino)benzoic acid'
_chemical_formula_moiety         'C2 H6 O S, C17 H12 N2 O4'
_chemical_formula_sum            'C19 H18 N2 O5 S'
_chemical_formula_weight         386.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H18 N2 O5 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                   9.71100(10)
_cell_length_b                   8.91200(10)
_cell_length_c                   20.7791(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.2150(10)
_cell_angle_gamma                90
_cell_volume                     1775.11(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12661
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9490
_cell_measurement_theta_min      2.1610
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -6 -1 0.1384
6 0 -2 0.0831
-5 0 -5 0.0802
2 0 -13 0.0669
-6 0 5 0.0731
3 -5 -2 0.1668
0 6 3 0.1695
5 0 5 0.0917
-3 0 12 0.0850
-2 -5 3 0.1365
0 -5 -5 0.1538
-2 0 -12 0.0760
1 6 -1 0.1672
2 0 12 0.0741

_exptl_crystal_preparation       'Prepared from nitrochalcone'
_exptl_crystal_recrystallization_method 
'Crystallized by slow evaporation of saturated solution in EtOAc.'
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.15
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
-1.5587 -5.5615 -1.0655 -0.0350 -0.1376 0.9899
6.3018 -0.0890 -1.9235 0.9783 0.0775 -0.1919
-5.3761 0.4915 -5.0192 -0.8204 -0.5653 0.0858
1.5387 0.3383 -13.4141 0.2825 -0.9514 -0.1226
-6.1808 0.3495 4.6041 -0.9808 0.1279 0.1470
2.5622 -5.2542 -2.2204 0.5912 -0.0790 0.8027
0.3220 5.6111 3.0560 -0.1651 0.2434 -0.9558
5.3833 -0.4409 5.0097 0.8198 0.5648 -0.0946
-3.3568 -0.2758 12.3998 -0.5592 0.8114 0.1700
-1.8131 -5.4691 2.6530 -0.0936 0.1323 0.9868
0.1574 -5.4177 -4.7102 0.2390 -0.3504 0.9056
-1.7784 0.3530 -12.1384 -0.2325 -0.9725 -0.0159
1.2585 5.6617 -1.0495 -0.0054 -0.0315 -0.9995
1.7775 -0.3567 12.1387 0.2325 0.9725 0.0165

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.132
_diffrn_reflns_theta_min         4.311
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -40.82 125.00-180.00   81
  2  ω   -115.00 -16.00   1.00    1.00    --  -40.82 -38.00-180.00   99
  3  ω   -115.00 -16.00   1.00    1.00    --  -40.82 -38.00 -90.00   99
  4  ω      6.00  82.00   1.00    1.00    --   40.82 -99.00 150.00   76
  5  ω    -31.00  69.00   1.00    1.00    --   40.82 -57.00-180.00  100
  6  ω     36.00 109.00   1.00    1.00    --  112.00-111.00  30.00   73
  7  ω     40.00 141.00   1.00    1.00    --  112.00 -61.00 -90.00  101
  8  ω     37.00 137.00   1.00    1.00    --  112.00 -33.00 172.92  100
  9  ω     36.00 109.00   1.00    1.00    --  112.00-111.00   0.00   73
 10  ω    103.00 178.00   1.00    1.00    --  112.00  77.00 -60.00   75
 11  ω    103.00 178.00   1.00    1.00    --  112.00  77.00 120.00   75
 12  ω     36.00 140.00   1.00    1.00    --  112.00 -30.00 -60.00  104
 13  ω     30.00 106.00   1.00    1.00    --  112.00 -95.00  90.00   76
 14  ω    104.00 178.00   1.00    1.00    --  112.00 111.00-180.00   74
 15  ω     83.00 178.00   1.00    1.00    --  112.00  61.00-120.00   95
 16  ω     86.00 178.00   1.00    1.00    --  112.00  45.00-180.00   92
 17  ω     36.00 109.00   1.00    1.00    --  112.00-111.00 -30.00   73
 18  ω    103.00 178.00   1.00    1.00    --  112.00  77.00 -30.00   75
 19  ω     30.00 106.00   1.00    1.00    --  112.00 -95.00  30.00   76
 20  ω     61.00 146.00   1.00    1.00    --  112.00 178.00 150.00   85
 21  ω     30.00 106.00   1.00    1.00    --  112.00 -95.00  60.00   76
 22  ω     81.00 120.00   1.00    1.00    --  112.00   0.00-180.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1534084000
_diffrn_orient_matrix_UB_12      -0.0358563000
_diffrn_orient_matrix_UB_13      -0.0043683000
_diffrn_orient_matrix_UB_21      0.0351926000
_diffrn_orient_matrix_UB_22      0.0005172000
_diffrn_orient_matrix_UB_23      0.0749748000
_diffrn_orient_matrix_UB_31      -0.0324948000
_diffrn_orient_matrix_UB_32      -0.1690981000
_diffrn_orient_matrix_UB_33      0.0011494000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3576
_reflns_number_total             3715
_reflns_odcompleteness_completeness 98.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     76.86
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.039
_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)+(0.0526P)²+1.5336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          ?
_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 Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C9(H9), C10(H10), C11(H11), C16(H16), C15(H15), C14(H14),
 C13(H13)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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 0.05376(4) 0.81389(5) 0.73489(2) 0.02745(13) Uani 1 1 d . . . . .
O2 O 0.67695(11) 0.93430(12) 0.59503(5) 0.0188(2) Uani 1 1 d . . . . .
O1 O 0.91747(11) 0.91618(14) 0.42385(5) 0.0221(3) Uani 1 1 d . . . . .
O3 O 0.32490(12) 0.79637(13) 0.59124(5) 0.0219(3) Uani 1 1 d . . . . .
O4 O 0.12414(13) 0.66869(16) 0.57229(6) 0.0279(3) Uani 1 1 d . . . . .
N2 N 0.49193(13) 0.78218(14) 0.50051(6) 0.0148(3) Uani 1 1 d . . . . .
N1 N 0.82831(14) 0.94684(16) 0.51961(6) 0.0192(3) Uani 1 1 d . . . . .
O008 O 0.08322(17) 0.68647(16) 0.69123(7) 0.0384(4) Uani 1 1 d . . . . .
C3 C 0.61597(15) 0.83093(16) 0.48557(7) 0.0145(3) Uani 1 1 d . . . . .
C7 C 0.40286(15) 0.66915(16) 0.47205(7) 0.0143(3) Uani 1 1 d . . . . .
C12 C 0.64783(15) 0.78336(16) 0.36472(7) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.70669(15) 0.91024(17) 0.54160(7) 0.0159(3) Uani 1 1 d . . . . .
C8 C 0.43739(15) 0.57859(16) 0.42204(7) 0.0158(3) Uani 1 1 d . . . . .
H8 H 0.521341 0.594177 0.406908 0.019 Uiso 1 1 calc R U . . .
C6 C 0.27822(15) 0.63818(17) 0.49695(7) 0.0159(3) Uani 1 1 d . . . . .
C17 C 0.52841(16) 0.84148(17) 0.32678(7) 0.0173(3) Uani 1 1 d . . . . .
H17 H 0.471275 0.907179 0.345189 0.021 Uiso 1 1 calc R U . . .
C9 C 0.34849(16) 0.46612(17) 0.39475(7) 0.0180(3) Uani 1 1 d . . . . .
H9 H 0.373487 0.407050 0.361573 0.022 Uiso 1 1 calc R U . . .
C5 C 0.24610(16) 0.71072(18) 0.55734(7) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.22217(16) 0.44038(18) 0.41635(8) 0.0199(3) Uani 1 1 d . . . . .
H10 H 0.160590 0.367939 0.396543 0.024 Uiso 1 1 calc R U . . .
C2 C 0.68539(15) 0.82844(17) 0.43364(7) 0.0154(3) Uani 1 1 d . . . . .
C11 C 0.18991(16) 0.52439(18) 0.46776(8) 0.0192(3) Uani 1 1 d . . . . .
H11 H 0.107251 0.504915 0.483472 0.023 Uiso 1 1 calc R U . . .
C1 C 0.82259(16) 0.89912(18) 0.45553(7) 0.0176(3) Uani 1 1 d . . . . .
C16 C 0.49434(18) 0.80145(17) 0.26132(8) 0.0208(3) Uani 1 1 d . . . . .
H16 H 0.415111 0.841349 0.236039 0.025 Uiso 1 1 calc R U . . .
C15 C 0.57840(18) 0.70220(18) 0.23381(8) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.554951 0.674765 0.190247 0.026 Uiso 1 1 calc R U . . .
C14 C 0.69743(17) 0.64389(18) 0.27130(8) 0.0217(3) Uani 1 1 d . . . . .
H14 H 0.753651 0.577362 0.252782 0.026 Uiso 1 1 calc R U . . .
C13 C 0.73300(16) 0.68454(17) 0.33648(8) 0.0192(3) Uani 1 1 d . . . . .
H13 H 0.813435 0.646041 0.361307 0.023 Uiso 1 1 calc R U . . .
C18 C 0.18752(19) 0.9489(2) 0.73279(9) 0.0283(4) Uani 1 1 d . . . . .
H18A H 0.276950 0.902031 0.744735 0.042 Uiso 1 1 calc R U . . .
H18B H 0.177611 1.028356 0.762921 0.042 Uiso 1 1 calc R U . . .
H18C H 0.180275 0.989413 0.689558 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1071(2) 0.7428(3) 0.81540(9) 0.0394(5) Uani 1 1 d . . . . .
H19A H 0.049538 0.658839 0.822589 0.059 Uiso 1 1 calc R U . . .
H19B H 0.097714 0.820069 0.846597 0.059 Uiso 1 1 calc R U . . .
H19C H 0.202756 0.711307 0.820285 0.059 Uiso 1 1 calc R U . . .
H2 H 0.472(2) 0.813(2) 0.5362(12) 0.030(6) Uiso 1 1 d . . . . .
H1 H 0.900(2) 0.987(3) 0.5407(11) 0.031(6) Uiso 1 1 d . . . . .
H4 H 0.115(3) 0.696(3) 0.6107(15) 0.061(9) 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 O008 1.5092(14) . ?
S1 C18 1.7765(19) . ?
S1 C19 1.786(2) . ?
O2 C4 1.2101(19) . ?
O1 C1 1.2246(19) . ?
O3 C5 1.2214(19) . ?
O4 C5 1.3256(19) . ?
O4 H4 0.85(3) . ?
N2 C3 1.3624(19) . ?
N2 C7 1.3960(19) . ?
N2 H2 0.84(2) . ?
N1 C4 1.3722(19) . ?
N1 C1 1.3906(19) . ?
N1 H1 0.84(2) . ?
C3 C4 1.517(2) . ?
C3 C2 1.361(2) . ?
C7 C8 1.398(2) . ?
C7 C6 1.418(2) . ?
C12 C17 1.394(2) . ?
C12 C2 1.476(2) . ?
C12 C13 1.400(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(2) . ?
C6 C5 1.488(2) . ?
C6 C11 1.402(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.394(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(2) . ?
C2 C1 1.478(2) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.387(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.387(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.391(2) . ?
C13 H13 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O008 S1 C18 106.57(9) . . ?
O008 S1 C19 103.99(10) . . ?
C18 S1 C19 99.20(9) . . ?
C5 O4 H4 112(2) . . ?
C3 N2 C7 130.10(13) . . ?
C3 N2 H2 115.5(16) . . ?
C7 N2 H2 113.4(16) . . ?
C4 N1 C1 109.98(12) . . ?
C4 N1 H1 127.6(15) . . ?
C1 N1 H1 122.4(15) . . ?
N2 C3 C4 113.55(13) . . ?
C2 C3 N2 138.06(14) . . ?
C2 C3 C4 108.39(12) . . ?
N2 C7 C8 121.68(13) . . ?
N2 C7 C6 119.55(13) . . ?
C8 C7 C6 118.64(13) . . ?
C17 C12 C2 120.12(13) . . ?
C17 C12 C13 119.38(14) . . ?
C13 C12 C2 120.48(14) . . ?
O2 C4 N1 127.44(14) . . ?
O2 C4 C3 126.29(14) . . ?
N1 C4 C3 106.27(12) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.97(14) . . ?
C9 C8 H8 119.5 . . ?
C7 C6 C5 121.98(13) . . ?
C11 C6 C7 118.81(14) . . ?
C11 C6 C5 118.86(13) . . ?
C12 C17 H17 119.9 . . ?
C12 C17 C16 120.20(14) . . ?
C16 C17 H17 119.9 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.78(14) . . ?
C10 C9 H9 119.6 . . ?
O3 C5 O4 122.84(14) . . ?
O3 C5 C6 124.13(14) . . ?
O4 C5 C6 112.99(13) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.76(14) . . ?
C11 C10 H10 120.6 . . ?
C3 C2 C12 134.18(14) . . ?
C3 C2 C1 106.60(13) . . ?
C12 C2 C1 119.02(13) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 C6 121.87(14) . . ?
C10 C11 H11 119.1 . . ?
O1 C1 N1 123.96(14) . . ?
O1 C1 C2 127.32(14) . . ?
N1 C1 C2 108.71(12) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.13(15) . . ?
C15 C16 H16 119.9 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 119.98(14) . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.25(15) . . ?
C13 C14 H14 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.05(15) . . ?
C14 C13 H13 120.0 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
N2 C3 C4 O2 -1.5(2) . . . . ?
N2 C3 C4 N1 177.83(13) . . . . ?
N2 C3 C2 C12 8.4(3) . . . . ?
N2 C3 C2 C1 -177.02(17) . . . . ?
N2 C7 C8 C9 179.41(13) . . . . ?
N2 C7 C6 C5 -6.9(2) . . . . ?
N2 C7 C6 C11 179.95(13) . . . . ?
C3 N2 C7 C8 3.7(2) . . . . ?
C3 N2 C7 C6 179.54(14) . . . . ?
C3 C2 C1 O1 178.41(16) . . . . ?
C3 C2 C1 N1 -2.22(18) . . . . ?
C7 N2 C3 C4 -157.52(14) . . . . ?
C7 N2 C3 C2 21.8(3) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C7 C6 C5 O3 -3.0(2) . . . . ?
C7 C6 C5 O4 179.27(14) . . . . ?
C7 C6 C11 C10 1.1(2) . . . . ?
C12 C17 C16 C15 0.7(2) . . . . ?
C12 C2 C1 O1 -6.0(2) . . . . ?
C12 C2 C1 N1 173.37(13) . . . . ?
C4 N1 C1 O1 -179.45(15) . . . . ?
C4 N1 C1 C2 1.15(18) . . . . ?
C4 C3 C2 C12 -172.30(16) . . . . ?
C4 C3 C2 C1 2.32(16) . . . . ?
C8 C7 C6 C5 169.08(14) . . . . ?
C8 C7 C6 C11 -4.1(2) . . . . ?
C8 C9 C10 C11 -3.1(2) . . . . ?
C6 C7 C8 C9 3.5(2) . . . . ?
C17 C12 C2 C3 52.2(2) . . . . ?
C17 C12 C2 C1 -121.90(16) . . . . ?
C17 C12 C13 C14 -0.7(2) . . . . ?
C17 C16 C15 C14 -0.7(2) . . . . ?
C9 C10 C11 C6 2.5(2) . . . . ?
C5 C6 C11 C10 -172.24(15) . . . . ?
C2 C3 C4 O2 178.98(15) . . . . ?
C2 C3 C4 N1 -1.70(17) . . . . ?
C2 C12 C17 C16 178.66(14) . . . . ?
C2 C12 C13 C14 -179.36(14) . . . . ?
C11 C6 C5 O3 170.11(15) . . . . ?
C11 C6 C5 O4 -7.6(2) . . . . ?
C1 N1 C4 O2 179.57(15) . . . . ?
C1 N1 C4 C3 0.26(17) . . . . ?
C16 C15 C14 C13 0.0(2) . . . . ?
C15 C14 C13 C12 0.7(2) . . . . ?
C13 C12 C17 C16 0.0(2) . . . . ?
C13 C12 C2 C3 -129.14(18) . . . . ?
C13 C12 C2 C1 56.8(2) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Mounted on the glass stick by acrylic glue'
_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 1.196
_oxdiff_exptl_absorpt_empirical_full_min 0.846
