# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_202407jzy1_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2m16gc
_database_code_depnum_ccdc_archive 'CCDC 2414232'
loop_
_audit_author_name
_audit_author_address
'Fayu Liu'
;Henan Normal University
China
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2024-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 N3 S'
_chemical_formula_sum            'C18 H19 N3 S'
_chemical_formula_weight         309.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H2N2O4S1
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'
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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   20.1236(5)
_cell_length_b                   7.0187(3)
_cell_length_c                   12.0117(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.820(3)
_cell_angle_gamma                90
_cell_volume                     1680.77(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9160
_cell_measurement_theta_min      3.7170
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11325
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.853
_diffrn_reflns_theta_min         3.714
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  35.00   1.00    1.00    --  -33.50  57.00-120.00   87
  2  ω   -102.00 -42.00   1.00    1.00    --  -33.50 -57.00-180.00   60
  3  ω   -102.00 -36.00   1.00    1.00    --  -33.50 -19.00 -30.00   66
  4  ω    -51.00  35.00   1.00    1.00    --  -33.50  57.00 -30.00   86
  5  ω    -34.00   4.00   1.00    1.00    --  -33.50 -19.00 -30.00   38
  6  ω     19.00  49.00   1.00    1.00    --   36.53  57.00 -60.00   30
  7  ω     69.00 100.00   1.00    1.00    --   36.53  37.00 -90.00   31
  8  ω     -1.00  24.00   1.00    1.00    --   36.53  95.00-136.54   25
  9  ω    -35.00  25.00   1.00    1.00    --   36.53 -19.00-150.00   60
 10  ω      2.00  27.00   1.00    1.00    --   36.53  91.00  47.61   25
 11  ω     65.00  93.00   1.00    1.00    --   36.53-130.00 100.00   28
 12  ω     21.00  68.00   1.00    1.00    --   36.53  57.00 150.00   47
 13  ω     27.00  58.00   1.00    1.00    --   36.53  57.00 120.00   31
 14  ω     19.00  63.00   1.00    1.00    --   36.53  57.00  90.00   44
 15  ω    -25.00  25.00   1.00    1.00    --   36.53 -57.00  90.00   50
 16  ω    -14.00  50.00   1.00    1.00    --   36.53 -57.00  30.00   64
 17  ω     46.00  92.00   1.00    1.00    --   36.53-139.00 -73.00   46
 18  ω     72.00 106.00   1.00    1.00    --   36.53  19.00-120.00   34
 19  ω     -1.00  24.00   1.00    1.00    --   36.53  95.00 169.74   25
 20  ω     28.00  94.00   1.00    1.00    --   36.53  57.00 -30.00   66
 21  ω    -25.00   2.00   1.00    1.00    --   36.53 -57.00   0.00   27
 22  ω     39.00  73.00   1.00    1.00    --   36.53 -19.00-150.00   34
 23  ω     -1.00  27.00   1.00    1.00    --   36.53  93.00 107.51   28
 24  ω     11.00  60.00   1.00    1.00    --   36.53 -77.00   0.00   49
 25  ω     30.00  55.00   1.00    1.00    --   36.53 -57.00   0.00   25
 26  ω    -16.00  65.00   1.00    1.00    --   36.53 -77.00 150.00   81
 27  ω     69.00  96.00   1.00    1.00    --   36.53  57.00 120.00   27
 28  ω     23.00  71.00   1.00    1.00    --   36.53  19.00-120.00   48
 29  ω     10.00  37.00   1.00    1.00    --   36.53  73.00  10.25   27
 30  ω     44.00  71.00   1.00    1.00    --   36.53  73.00  10.25   27
 31  ω     13.00  63.00   1.00    1.00    --   36.53  67.00-139.47   50
 32  ω    127.00 175.00   1.00    4.00    --  108.00  61.00-120.00   48
 33  ω     85.00 112.00   1.00    4.00    --  108.00  30.00  60.00   27
 34  ω     88.00 114.00   1.00    4.00    --  108.00  61.00-120.00   26
 35  ω     49.00 109.00   1.00    4.00    --  108.00-111.00 -60.00   60
 36  ω    119.00 176.00   1.00    4.00    --  108.00  45.00-150.00   57
 37  ω    135.00 170.00   1.00    4.00    --  108.00  61.00 -60.00   35
 38  ω     40.00  81.00   1.00    4.00    --  108.00 -77.00 120.00   41
 39  ω     89.00 119.00   1.00    4.00    --  108.00  61.00 -60.00   30
 40  ω     83.00 113.00   1.00    4.00    --  108.00  30.00-180.00   30
 41  ω     84.00 109.00   1.00    4.00    --  108.00-111.00 120.00   25
 42  ω    130.00 163.00   1.00    4.00    --  108.00  61.00 120.00   33
 43  ω    124.00 167.00   1.00    4.00    --  108.00  61.00   0.00   43
 44  ω     90.00 119.00   1.00    4.00    --  108.00  61.00 120.00   29
 45  ω     41.00  78.00   1.00    4.00    --  108.00-111.00 120.00   37
 46  ω     83.00 111.00   1.00    4.00    --  108.00  30.00 120.00   28
 47  ω     89.00 114.00   1.00    4.00    --  108.00  61.00   0.00   25
 48  ω     90.00 123.00   1.00    4.00    --  108.00  61.00  90.00   33
 49  ω    134.00 171.00   1.00    4.00    --  108.00  61.00  90.00   37
 50  ω     89.00 114.00   1.00    4.00    --  108.00  45.00 -60.00   25
 51  ω     68.00  95.00   1.00    4.00    --  108.00-111.00  90.00   27
 52  ω    134.00 175.00   1.00    4.00    --  108.00  61.00 -90.00   41
 53  ω    124.00 176.00   1.00    4.00    --  108.00  61.00 -30.00   52
 54  ω     88.00 118.00   1.00    4.00    --  108.00  45.00-150.00   30
 55  ω    129.00 171.00   1.00    4.00    --  108.00  61.00  60.00   42
 56  ω     39.00 100.00   1.00    4.00    --  108.00 -94.00-180.00   61
 57  ω     89.00 117.00   1.00    4.00    --  108.00  61.00 -90.00   28
 58  ω     88.00 115.00   1.00    4.00    --  108.00  45.00 -30.00   27
 59  ω     89.00 114.00   1.00    4.00    --  108.00  61.00 -30.00   25
 60  ω     89.00 116.00   1.00    4.00    --  108.00  45.00 -90.00   27
 61  ω     88.00 115.00   1.00    4.00    --  108.00  61.00  60.00   27
 62  ω     82.00 109.00   1.00    4.00    --  108.00  30.00 -90.00   27
 63  ω    136.00 176.00   1.00    4.00    --  108.00  61.00  30.00   40
 64  ω     89.00 114.00   1.00    4.00    --  108.00  61.00  30.00   25
 65  ω     46.00 127.00   1.00    4.00    --  108.00 -61.00 -60.00   81
 66  ω     85.00 114.00   1.00    4.00    --  108.00  30.00 150.00   29
 67  ω     83.00 108.00   1.00    4.00    --  108.00  30.00  30.00   25
 68  ω     83.00 108.00   1.00    4.00    --  108.00  30.00  90.00   25
 69  ω     89.00 114.00   1.00    4.00    --  108.00  45.00  30.00   25
 70  ω     85.00 113.00   1.00    4.00    --  108.00  30.00 -30.00   28
 71  ω     88.00 114.00   1.00    4.00    --  108.00  45.00  90.00   26
 72  ω     89.00 114.00   1.00    4.00    --  108.00  45.00  60.00   25
 73  ω     89.00 118.00   1.00    4.00    --  108.00  61.00-180.00   29
 74  ω    122.00 173.00   1.00    4.00    --  108.00  61.00 150.00   51
 75  ω     85.00 116.00   1.00    4.00    --  108.00  30.00   0.00   31
 76  ω     39.00  68.00   1.00    4.00    --  108.00 -94.00 -30.00   29
 77  ω     78.00 103.00   1.00    4.00    --  108.00 -94.00 -30.00   25
 78  ω    153.00 178.00   1.00    4.00    --  108.00  45.00-180.00   25
 79  ω     89.00 114.00   1.00    4.00    --  108.00  45.00 120.00   25
 80  ω     88.00 116.00   1.00    4.00    --  108.00  45.00-180.00   28
 81  ω     89.00 114.00   1.00    4.00    --  108.00  61.00 150.00   25
 82  ω    103.00 136.00   1.00    4.00    --  108.00 -77.00 120.00   33
 83  ω     85.00 118.00   1.00    4.00    --  108.00  36.00-115.67   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0451428000
_diffrn_orient_matrix_UB_12      -0.0104509000
_diffrn_orient_matrix_UB_13      -0.0936869000
_diffrn_orient_matrix_UB_21      0.0621449000
_diffrn_orient_matrix_UB_22      -0.0218331000
_diffrn_orient_matrix_UB_23      0.0892607000
_diffrn_orient_matrix_UB_31      -0.0083678500
_diffrn_orient_matrix_UB_32      -0.2181317500
_diffrn_orient_matrix_UB_33      -0.0043789000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.731
_reflns_Friedel_fraction_max     0.711
_reflns_number_gt                2512
_reflns_number_total             2804
_reflns_odcompleteness_completeness 100.00
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+0.3280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C13(H13), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
S1 S 0.79503(4) 0.4541(2) 0.84553(11) 0.0809(4) Uani 1 1 d . . . . .
N1 N 0.54984(11) 0.4997(4) 0.8285(2) 0.0429(6) Uani 1 1 d . . . . .
N2 N 0.46557(11) 0.5098(4) 0.6710(2) 0.0467(6) Uani 1 1 d . . . . .
N3 N 0.31851(14) 0.2283(5) 0.6060(3) 0.0577(7) Uani 1 1 d . . . . .
C1 C 0.7516(2) 0.3026(7) 0.9190(4) 0.0697(11) Uani 1 1 d . . . . .
H1 H 0.7708 0.2030 0.9633 0.084 Uiso 1 1 calc R . . . .
C2 C 0.68392(16) 0.3466(6) 0.9045(3) 0.0558(8) Uani 1 1 d . . . . .
H2 H 0.6519 0.2796 0.9377 0.067 Uiso 1 1 calc R . . . .
C3 C 0.66919(14) 0.5054(5) 0.8331(2) 0.0432(7) Uani 1 1 d . . . . .
C4 C 0.72502(15) 0.5776(6) 0.7953(3) 0.0546(8) Uani 1 1 d . . . . .
H4 H 0.7246 0.6820 0.7476 0.066 Uiso 1 1 calc R . . . .
C5 C 0.60119(13) 0.5818(5) 0.7994(2) 0.0416(7) Uani 1 1 d . . . . .
C6 C 0.58773(15) 0.7582(5) 0.7294(3) 0.0506(8) Uani 1 1 d . . . . .
H6A H 0.5887 0.7322 0.6503 0.061 Uiso 1 1 calc R . . . .
H6B H 0.6196 0.8584 0.7538 0.061 Uiso 1 1 calc R . . . .
C7 C 0.51649(15) 0.8098(5) 0.7529(3) 0.0513(8) Uani 1 1 d . . . . .
C8 C 0.49008(13) 0.6082(5) 0.7777(2) 0.0444(7) Uani 1 1 d . . . . .
C9 C 0.43232(15) 0.5963(6) 0.8495(3) 0.0531(8) Uani 1 1 d . . . . .
H9A H 0.4489 0.5599 0.9262 0.064 Uiso 1 1 calc R . . . .
H9B H 0.4092 0.7175 0.8503 0.064 Uiso 1 1 calc R . . . .
C10 C 0.38618(15) 0.4445(7) 0.7923(3) 0.0584(9) Uani 1 1 d . . . . .
H10A H 0.3910 0.3252 0.8333 0.070 Uiso 1 1 calc R . . . .
H10B H 0.3397 0.4847 0.7844 0.070 Uiso 1 1 calc R . . . .
C11 C 0.41048(13) 0.4269(5) 0.6795(2) 0.0434(7) Uani 1 1 d . . . . .
C12 C 0.37384(14) 0.3180(5) 0.5847(3) 0.0451(7) Uani 1 1 d . . . . .
C13 C 0.39632(16) 0.3135(5) 0.4806(3) 0.0503(8) Uani 1 1 d . . . . .
H13 H 0.4347 0.3796 0.4686 0.060 Uiso 1 1 calc R . . . .
C14 C 0.36057(19) 0.2088(6) 0.3951(3) 0.0603(9) Uani 1 1 d . . . . .
H14 H 0.3749 0.2019 0.3247 0.072 Uiso 1 1 calc R . . . .
C15 C 0.3036(2) 0.1150(7) 0.4158(3) 0.0671(10) Uani 1 1 d . . . . .
H15 H 0.2784 0.0441 0.3598 0.080 Uiso 1 1 calc R . . . .
C16 C 0.28452(18) 0.1287(7) 0.5226(4) 0.0686(11) Uani 1 1 d . . . . .
H16 H 0.2460 0.0650 0.5365 0.082 Uiso 1 1 calc R . . . .
C17 C 0.5225(2) 0.9361(7) 0.8573(4) 0.0691(10) Uani 1 1 d . . . . .
H17A H 0.5510 0.8754 0.9175 0.104 Uiso 1 1 calc GR . . . .
H17B H 0.4788 0.9556 0.8791 0.104 Uiso 1 1 calc GR . . . .
H17C H 0.5414 1.0569 0.8409 0.104 Uiso 1 1 calc GR . . . .
C18 C 0.47397(19) 0.9092(7) 0.6549(4) 0.0740(12) Uani 1 1 d . . . . .
H18A H 0.4940 1.0295 0.6408 0.111 Uiso 1 1 calc GR . . . .
H18B H 0.4296 0.9299 0.6733 0.111 Uiso 1 1 calc GR . . . .
H18C H 0.4716 0.8308 0.5890 0.111 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
S1 C1 1.698(5) . ?
S1 C4 1.694(3) . ?
N1 C5 1.273(4) . ?
N1 C8 1.483(4) . ?
N2 C8 1.481(4) . ?
N2 C11 1.268(4) . ?
N3 C12 1.334(4) . ?
N3 C16 1.332(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(5) . ?
C3 C4 1.365(4) . ?
C3 C5 1.474(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.501(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.542(4) . ?
C7 C8 1.555(5) . ?
C7 C17 1.527(5) . ?
C7 C18 1.527(5) . ?
C8 C9 1.541(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.515(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.506(4) . ?
C11 C12 1.482(4) . ?
C12 C13 1.386(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(6) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C4 S1 C1 92.50(19) . . ?
C5 N1 C8 107.3(3) . . ?
C11 N2 C8 109.6(2) . . ?
C16 N3 C12 117.4(3) . . ?
S1 C1 H1 124.4 . . ?
C2 C1 S1 111.2(3) . . ?
C2 C1 H1 124.4 . . ?
C1 C2 H2 124.0 . . ?
C1 C2 C3 112.0(3) . . ?
C3 C2 H2 124.0 . . ?
C2 C3 C5 124.3(3) . . ?
C4 C3 C2 112.4(3) . . ?
C4 C3 C5 123.3(3) . . ?
S1 C4 H4 124.0 . . ?
C3 C4 S1 111.9(3) . . ?
C3 C4 H4 124.0 . . ?
N1 C5 C3 121.2(3) . . ?
N1 C5 C6 115.8(3) . . ?
C3 C5 C6 123.0(3) . . ?
C5 C6 H6A 111.6 . . ?
C5 C6 H6B 111.6 . . ?
C5 C6 C7 101.1(3) . . ?
H6A C6 H6B 109.4 . . ?
C7 C6 H6A 111.6 . . ?
C7 C6 H6B 111.6 . . ?
C6 C7 C8 99.9(3) . . ?
C17 C7 C6 108.4(3) . . ?
C17 C7 C8 111.2(3) . . ?
C18 C7 C6 113.8(3) . . ?
C18 C7 C8 113.2(3) . . ?
C18 C7 C17 110.0(4) . . ?
N1 C8 C7 105.5(2) . . ?
N1 C8 C9 111.9(3) . . ?
N2 C8 N1 105.8(2) . . ?
N2 C8 C7 109.9(2) . . ?
N2 C8 C9 105.8(2) . . ?
C9 C8 C7 117.4(3) . . ?
C8 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 C8 104.3(3) . . ?
C10 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
C9 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C11 C10 C9 102.2(3) . . ?
C11 C10 H10A 111.3 . . ?
C11 C10 H10B 111.3 . . ?
N2 C11 C10 115.4(3) . . ?
N2 C11 C12 121.6(3) . . ?
C12 C11 C10 123.0(3) . . ?
N3 C12 C11 115.9(3) . . ?
N3 C12 C13 123.1(3) . . ?
C13 C12 C11 121.0(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
N3 C16 C15 123.5(4) . . ?
N3 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
S1 C1 C2 C3 -0.2(5) . . . . ?
N1 C5 C6 C7 18.4(4) . . . . ?
N1 C8 C9 C10 -99.3(3) . . . . ?
N2 C8 C9 C10 15.4(4) . . . . ?
N2 C11 C12 N3 176.3(3) . . . . ?
N2 C11 C12 C13 -4.3(5) . . . . ?
N3 C12 C13 C14 -1.1(5) . . . . ?
C1 S1 C4 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C5 178.1(3) . . . . ?
C2 C3 C4 S1 0.0(4) . . . . ?
C2 C3 C5 N1 -4.2(5) . . . . ?
C2 C3 C5 C6 176.0(3) . . . . ?
C3 C5 C6 C7 -161.8(3) . . . . ?
C4 S1 C1 C2 0.2(4) . . . . ?
C4 C3 C5 N1 173.5(3) . . . . ?
C4 C3 C5 C6 -6.3(5) . . . . ?
C5 N1 C8 N2 95.0(3) . . . . ?
C5 N1 C8 C7 -21.5(3) . . . . ?
C5 N1 C8 C9 -150.3(3) . . . . ?
C5 C3 C4 S1 -177.9(2) . . . . ?
C5 C6 C7 C8 -28.3(3) . . . . ?
C5 C6 C7 C17 88.2(3) . . . . ?
C5 C6 C7 C18 -149.2(3) . . . . ?
C6 C7 C8 N1 31.0(3) . . . . ?
C6 C7 C8 N2 -82.6(3) . . . . ?
C6 C7 C8 C9 156.5(3) . . . . ?
C7 C8 C9 C10 138.4(3) . . . . ?
C8 N1 C5 C3 -178.0(3) . . . . ?
C8 N1 C5 C6 1.8(4) . . . . ?
C8 N2 C11 C10 -1.6(4) . . . . ?
C8 N2 C11 C12 179.5(3) . . . . ?
C8 C9 C10 C11 -15.5(4) . . . . ?
C9 C10 C11 N2 11.5(4) . . . . ?
C9 C10 C11 C12 -169.6(3) . . . . ?
C10 C11 C12 N3 -2.6(5) . . . . ?
C10 C11 C12 C13 176.8(3) . . . . ?
C11 N2 C8 N1 109.9(3) . . . . ?
C11 N2 C8 C7 -136.6(3) . . . . ?
C11 N2 C8 C9 -9.0(4) . . . . ?
C11 C12 C13 C14 179.6(3) . . . . ?
C12 N3 C16 C15 -0.4(6) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 N3 0.1(7) . . . . ?
C16 N3 C12 C11 -179.8(3) . . . . ?
C16 N3 C12 C13 0.9(6) . . . . ?
C17 C7 C8 N1 -83.3(3) . . . . ?
C17 C7 C8 N2 163.1(3) . . . . ?
C17 C7 C8 C9 42.2(4) . . . . ?
C18 C7 C8 N1 152.4(3) . . . . ?
C18 C7 C8 N2 38.7(4) . . . . ?
C18 C7 C8 C9 -82.2(4) . . . . ?

_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 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.812
