# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_r20230618b_autored
_database_code_depnum_ccdc_archive 'CCDC 2323195'
loop_
_audit_author_name
_audit_author_address
'Jin Zhang'
;Tianjin University
China
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2023-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N4 O S, C H4 O'
_chemical_formula_sum            'C23 H22 N4 O2 S'
_chemical_formula_weight         418.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6162(7)
_cell_length_b                   12.3399(17)
_cell_length_c                   12.7919(13)
_cell_angle_alpha                66.228(12)
_cell_angle_beta                 89.807(8)
_cell_angle_gamma                74.215(10)
_cell_volume                     1051.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      32.8660
_cell_measurement_theta_min      1.7310
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2022
_diffrn_reflns_av_unetI/netI     0.1589
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16527
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.752
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50    3.00    --  -30.00  15.00  90.00  360
  2  ω   -120.00  14.00   0.50    3.00    --  -30.00 -70.00 180.00  268
  3  ω    -74.00  60.00   0.50    3.00    --  -30.00  70.00   0.00  268
  4  ω   -120.00  14.00   0.50    3.00    --  -30.00 -70.00   0.00  268
  5  ω    -74.00  52.00   0.50    3.00    --  -30.00  70.00 180.00  252
  6  ω   -120.00   0.00   0.50    3.00    --  -30.00  15.00   0.00  240
  7  ω    -74.00  39.00   0.50    3.00    --  -30.00  70.00  90.00  226
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku mm007 Saturn 944+'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0192250000
_diffrn_orient_matrix_UB_12      -0.0574725000
_diffrn_orient_matrix_UB_13      0.0490139000
_diffrn_orient_matrix_UB_21      -0.0210483000
_diffrn_orient_matrix_UB_22      0.0319157000
_diffrn_orient_matrix_UB_23      0.0359263000
_diffrn_orient_matrix_UB_31      -0.0932312000
_diffrn_orient_matrix_UB_32      0.0012792000
_diffrn_orient_matrix_UB_33      -0.0057079000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2743
_reflns_number_total             4303
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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         0.885
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.1375
_refine_ls_restrained_S_all      1.109
_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)+(0.1741P)²+3.0837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3422
_refine_ls_wR_factor_ref         0.3747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N1-H1
 0.9 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22)
3.b Fitted hexagon refined as free rotating group:
 C7(C8,C3,C4,C5,C6)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_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 1.0998(2) 0.46798(17) -0.18157(14) 0.0287(5) Uani 1 1 d . . . . .
O1 O 0.7699(7) 0.5707(5) -0.3364(4) 0.0338(12) Uani 1 1 d . . . . .
N1 N 0.7770(8) 0.4837(6) -0.4633(5) 0.0332(14) Uani 1 1 d D . . . .
H1 H 0.816(9) 0.415(4) -0.477(6) 0.03(2) Uiso 1 1 d D . . . .
N2 N 1.4924(8) 0.3727(5) 0.1980(5) 0.0286(13) Uani 1 1 d . . . . .
H2 H 1.409522 0.408976 0.231029 0.034 Uiso 1 1 calc R U . . .
N3 N 1.6725(7) 0.3163(5) 0.2408(4) 0.0268(13) Uani 1 1 d . . . . .
N4 N 2.3069(8) 0.0533(6) 0.1990(5) 0.0353(15) Uani 1 1 d . . . . .
C1 C 0.6760(11) 0.6012(8) -0.5569(6) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.656786 0.587951 -0.626081 0.065 Uiso 1 1 calc R U . . .
H1B H 0.746702 0.660484 -0.572874 0.065 Uiso 1 1 calc R U . . .
H1C H 0.556767 0.633998 -0.534769 0.065 Uiso 1 1 calc R U . . .
C2 C 0.8132(9) 0.4786(7) -0.3573(5) 0.0283(15) Uani 1 1 d . . . . .
C7 C 1.1289(5) 0.2174(4) -0.0960(3) 0.0286(15) Uani 1 1 d G . . . .
H7 H 1.219046 0.206591 -0.038628 0.034 Uiso 1 1 calc R U . . .
C8 C 1.0430(6) 0.3351(3) -0.1808(3) 0.0272(15) Uani 1 1 d G . . . .
C3 C 0.9111(6) 0.3509(3) -0.2648(3) 0.0261(15) Uani 1 1 d G . . . .
C4 C 0.8651(5) 0.2490(4) -0.2639(3) 0.0284(15) Uani 1 1 d G . . . .
H4 H 0.774936 0.259822 -0.321260 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9510(6) 0.1313(3) -0.1791(4) 0.0331(16) Uani 1 1 d G . . . .
H5 H 0.919534 0.061678 -0.178470 0.040 Uiso 1 1 calc R U . . .
C6 C 1.0829(6) 0.1155(3) -0.0951(3) 0.0316(16) Uani 1 1 d G . . . .
H6 H 1.141589 0.035060 -0.037154 0.038 Uiso 1 1 calc R U . . .
C9 C 1.3014(9) 0.3971(6) -0.0776(5) 0.0249(14) Uani 1 1 d . . . . .
C10 C 1.4678(10) 0.3322(7) -0.1042(6) 0.0339(17) Uani 1 1 d . . . . .
H10 H 1.469114 0.321805 -0.173889 0.041 Uiso 1 1 calc R U . . .
C11 C 1.6268(9) 0.2846(7) -0.0294(6) 0.0288(15) Uani 1 1 d . . . . .
H11 H 1.738129 0.240628 -0.046293 0.035 Uiso 1 1 calc R U . . .
C12 C 1.6208(9) 0.3026(6) 0.0723(6) 0.0270(15) Uani 1 1 d . . . . .
C13 C 1.7530(9) 0.2722(6) 0.1661(5) 0.0263(15) Uani 1 1 d . . . . .
C14 C 1.4573(9) 0.3656(6) 0.0965(6) 0.0244(14) Uani 1 1 d . . . . .
C15 C 1.2908(9) 0.4145(6) 0.0218(6) 0.0278(15) Uani 1 1 d . . . . .
H15 H 1.178814 0.456568 0.039672 0.033 Uiso 1 1 calc R U . . .
C16 C 1.9459(9) 0.2039(6) 0.1803(6) 0.0281(15) Uani 1 1 d . . . . .
H16 H 1.979956 0.160626 0.132988 0.034 Uiso 1 1 calc R U . . .
C17 C 2.0817(9) 0.1950(7) 0.2527(6) 0.0315(16) Uani 1 1 d . . . . .
H17 H 2.053929 0.240777 0.298221 0.038 Uiso 1 1 calc R U . . .
C18 C 2.2714(10) 0.1175(6) 0.2646(6) 0.0301(16) Uani 1 1 d . . . . .
C19 C 2.4083(10) 0.1120(7) 0.3410(6) 0.0332(16) Uani 1 1 d . . . . .
H19 H 2.381852 0.161033 0.383608 0.040 Uiso 1 1 calc R U . . .
C20 C 2.5828(10) 0.0336(8) 0.3527(6) 0.0371(18) Uani 1 1 d . . . . .
H20 H 2.677667 0.026274 0.405282 0.044 Uiso 1 1 calc R U . . .
C21 C 2.6181(10) -0.0337(9) 0.2877(7) 0.046(2) Uani 1 1 d . . . . .
H21 H 2.737136 -0.088142 0.294583 0.055 Uiso 1 1 calc R U . . .
C22 C 2.4777(10) -0.0205(8) 0.2128(6) 0.0398(19) Uani 1 1 d . . . . .
H22 H 2.503504 -0.066941 0.167805 0.048 Uiso 1 1 calc R U . . .
O2 O 0.8091(8) 0.2844(5) -0.5367(4) 0.0459(14) Uani 1 1 d . . . . .
H2A H 0.782137 0.308865 -0.607713 0.069 Uiso 1 1 calc R U . . .
C23 C 0.8542(16) 0.1537(9) -0.4825(7) 0.063(3) Uani 1 1 d . . . . .
H23A H 0.915521 0.118792 -0.534248 0.095 Uiso 1 1 calc R U . . .
H23B H 0.741744 0.129361 -0.464318 0.095 Uiso 1 1 calc R U . . .
H23C H 0.936699 0.122351 -0.411340 0.095 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
S1 C8 1.803(3) . ?
S1 C9 1.799(6) . ?
O1 C2 1.228(8) . ?
N1 H1 0.901(10) . ?
N1 C1 1.459(9) . ?
N1 C2 1.359(8) . ?
N2 H2 0.8800 . ?
N2 N3 1.358(8) . ?
N2 C14 1.368(8) . ?
N3 C13 1.348(8) . ?
N4 C18 1.350(9) . ?
N4 C22 1.334(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.518(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C7 C6 1.3900 . ?
C8 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C9 C10 1.425(10) . ?
C9 C15 1.371(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(9) . ?
C12 C13 1.426(9) . ?
C12 C14 1.385(9) . ?
C13 C16 1.452(9) . ?
C14 C15 1.418(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.342(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.469(10) . ?
C18 C19 1.400(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(11) . ?
C22 H22 0.9500 . ?
O2 H2A 0.8400 . ?
O2 C23 1.413(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
C9 S1 C8 102.2(3) . . ?
C1 N1 H1 119(5) . . ?
C2 N1 H1 121(5) . . ?
C2 N1 C1 119.9(6) . . ?
N3 N2 H2 124.6 . . ?
N3 N2 C14 110.8(5) . . ?
C14 N2 H2 124.6 . . ?
C13 N3 N2 106.6(5) . . ?
C22 N4 C18 117.3(6) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 N1 122.8(6) . . ?
O1 C2 C3 121.6(5) . . ?
N1 C2 C3 115.6(6) . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 S1 120.3(2) . . ?
C3 C8 S1 119.7(2) . . ?
C3 C8 C7 120.0 . . ?
C8 C3 C2 121.1(4) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 C8 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C10 C9 S1 119.2(5) . . ?
C15 C9 S1 118.1(5) . . ?
C15 C9 C10 122.5(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.5(6) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C13 134.9(6) . . ?
C14 C12 C11 120.2(6) . . ?
C14 C12 C13 104.9(6) . . ?
N3 C13 C12 110.0(6) . . ?
N3 C13 C16 124.5(6) . . ?
C12 C13 C16 125.5(6) . . ?
N2 C14 C12 107.7(6) . . ?
N2 C14 C15 129.6(6) . . ?
C12 C14 C15 122.6(6) . . ?
C9 C15 C14 115.9(6) . . ?
C9 C15 H15 122.1 . . ?
C14 C15 H15 122.1 . . ?
C13 C16 H16 116.3 . . ?
C17 C16 C13 127.3(6) . . ?
C17 C16 H16 116.3 . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.8(7) . . ?
C18 C17 H17 118.6 . . ?
N4 C18 C17 117.3(6) . . ?
N4 C18 C19 122.2(7) . . ?
C19 C18 C17 120.5(6) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.3(7) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(7) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(7) . . ?
C22 C21 H21 120.8 . . ?
N4 C22 C21 124.3(8) . . ?
N4 C22 H22 117.9 . . ?
C21 C22 H22 117.9 . . ?
C23 O2 H2A 109.5 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C8 C3 C2 -0.2(4) . . . . ?
S1 C8 C3 C4 -179.2(3) . . . . ?
S1 C9 C10 C11 175.5(6) . . . . ?
S1 C9 C15 C14 -174.9(5) . . . . ?
O1 C2 C3 C8 -37.1(7) . . . . ?
O1 C2 C3 C4 141.9(5) . . . . ?
N1 C2 C3 C8 143.0(5) . . . . ?
N1 C2 C3 C4 -37.9(7) . . . . ?
N2 N3 C13 C12 0.6(8) . . . . ?
N2 N3 C13 C16 -179.3(6) . . . . ?
N2 C14 C15 C9 176.8(7) . . . . ?
N3 N2 C14 C12 -0.2(8) . . . . ?
N3 N2 C14 C15 -178.2(7) . . . . ?
N3 C13 C16 C17 -14.9(12) . . . . ?
N4 C18 C19 C20 -3.1(11) . . . . ?
C1 N1 C2 O1 -2.6(11) . . . . ?
C1 N1 C2 C3 177.2(6) . . . . ?
C2 C3 C4 C5 -179.1(4) . . . . ?
C7 C8 C3 C2 179.1(4) . . . . ?
C7 C8 C3 C4 0.0 . . . . ?
C8 S1 C9 C10 69.2(6) . . . . ?
C8 S1 C9 C15 -114.7(5) . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C6 C7 C8 S1 179.2(3) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C9 S1 C8 C7 11.4(3) . . . . ?
C9 S1 C8 C3 -169.3(3) . . . . ?
C9 C10 C11 C12 -0.6(11) . . . . ?
C10 C9 C15 C14 1.1(10) . . . . ?
C10 C11 C12 C13 -177.4(8) . . . . ?
C10 C11 C12 C14 0.7(11) . . . . ?
C11 C12 C13 N3 177.6(8) . . . . ?
C11 C12 C13 C16 -2.5(13) . . . . ?
C11 C12 C14 N2 -178.1(6) . . . . ?
C11 C12 C14 C15 0.0(11) . . . . ?
C12 C13 C16 C17 165.2(7) . . . . ?
C12 C14 C15 C9 -0.9(10) . . . . ?
C13 C12 C14 N2 0.5(8) . . . . ?
C13 C12 C14 C15 178.7(6) . . . . ?
C13 C16 C17 C18 176.6(6) . . . . ?
C14 N2 N3 C13 -0.3(7) . . . . ?
C14 C12 C13 N3 -0.7(8) . . . . ?
C14 C12 C13 C16 179.2(7) . . . . ?
C15 C9 C10 C11 -0.4(11) . . . . ?
C16 C17 C18 N4 -0.1(10) . . . . ?
C16 C17 C18 C19 179.6(7) . . . . ?
C17 C18 C19 C20 177.2(6) . . . . ?
C18 N4 C22 C21 -0.9(12) . . . . ?
C18 C19 C20 C21 1.7(11) . . . . ?
C19 C20 C21 C22 0.0(12) . . . . ?
C20 C21 C22 N4 -0.5(13) . . . . ?
C22 N4 C18 C17 -177.7(7) . . . . ?
C22 N4 C18 C19 2.7(11) . . . . ?

_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 9.570
_oxdiff_exptl_absorpt_empirical_full_min 0.275
