# Supplementary Information (SI) for RSC Medicinal Chemistry.
# 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. 
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data_Stefaniak_7974147
_database_code_depnum_ccdc_archive 'CCDC 2514565'
loop_
_audit_author_name
_audit_author_address
'Allen G. Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V149 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C20 H20 Cl3 N3 O S'
_chemical_formula_moiety         ?
_chemical_formula_weight         456.80
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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.
;

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                   20.4070(7)
_cell_length_b                   11.1705(4)
_cell_length_c                   9.3384(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.4500(10)
_cell_angle_gamma                90
_cell_volume                     2105.64(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9665
_cell_measurement_theta_min      2.189
_cell_measurement_theta_max      74.591
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    5.001
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3199
_exptl_absorpt_correction_T_max  0.7317
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.283
_shelx_estimated_absorpt_T_max   0.814
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source         'Incoatec  micro-focus'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          X-ray
_diffrn_source                   micro-focus
_diffrn_source_type              'Incoatec Diamond'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_type            'Bruker PHOTON-III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            81758
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         74.621
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4304
_reflns_number_gt                4184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  
'FinalCIF (Kratzert, 2023)/CIFTAB (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+1.3303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4304
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Cl1 Cl 0.51642(2) 1.02371(3) 0.27860(4) 0.03115(10) Uani 1 1 d . . . . .
Cl2 Cl 0.17518(2) 0.72663(3) 0.11883(4) 0.02875(10) Uani 1 1 d . . . . .
S1 S 0.55111(2) 0.71310(3) 0.54234(4) 0.02170(9) Uani 1 1 d . . . . .
O1 O 0.41518(5) 0.81960(10) 0.23108(10) 0.0233(2) Uani 1 1 d . . . . .
N1 N 0.40402(6) 0.71371(10) 0.43440(12) 0.0189(2) Uani 1 1 d . . . . .
H1N H 0.4210(9) 0.6982(16) 0.519(2) 0.026(4) Uiso 1 1 d . . . . .
N2 N 0.14781(6) 0.51214(11) 0.29857(11) 0.0195(2) Uani 1 1 d . . . . .
N3 N 0.03875(6) 0.34811(11) 0.24108(12) 0.0206(2) Uani 1 1 d . . . . .
H3N H 0.0604(9) 0.2814(18) 0.252(2) 0.031(5) Uiso 1 1 d . . . . .
C1 C 0.50715(7) 0.81041(12) 0.41732(13) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.54377(7) 0.90782(13) 0.39296(14) 0.0222(3) Uani 1 1 d . . . . .
C3 C 0.60876(7) 0.90995(13) 0.47684(15) 0.0252(3) Uani 1 1 d . . . . .
C4 C 0.65910(9) 0.99694(16) 0.48159(19) 0.0356(4) Uani 1 1 d . . . . .
H4 H 0.652787 1.066945 0.423433 0.043 Uiso 1 1 calc R U . . .
C5 C 0.71780(9) 0.97786(18) 0.5729(2) 0.0433(5) Uani 1 1 d . . . . .
H5 H 0.752231 1.035553 0.577066 0.052 Uiso 1 1 calc R U . . .
C6 C 0.72759(8) 0.87504(19) 0.6595(2) 0.0432(4) Uani 1 1 d . . . . .
H6 H 0.768542 0.864473 0.721168 0.052 Uiso 1 1 calc R U . . .
C7 C 0.67894(8) 0.78882(17) 0.65705(19) 0.0355(4) Uani 1 1 d . . . . .
H7 H 0.685633 0.719255 0.715895 0.043 Uiso 1 1 calc R U . . .
C8 C 0.61932(7) 0.80787(14) 0.56441(16) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.43804(7) 0.78281(12) 0.35195(13) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.33999(7) 0.66533(12) 0.39433(13) 0.0180(3) Uani 1 1 d . . . . .
C11 C 0.29354(7) 0.71338(12) 0.28477(14) 0.0196(3) Uani 1 1 d . . . . .
H11A H 0.304275 0.781157 0.231317 0.023 Uiso 1 1 calc R U . . .
C12 C 0.23147(7) 0.66067(13) 0.25509(13) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.21289(7) 0.56062(12) 0.33043(13) 0.0185(3) Uani 1 1 d . . . . .
C14 C 0.26055(7) 0.51538(13) 0.43990(14) 0.0213(3) Uani 1 1 d . . . . .
H14 H 0.249845 0.447909 0.493921 0.026 Uiso 1 1 calc R U . . .
C15 C 0.32283(7) 0.56602(12) 0.47182(14) 0.0212(3) Uani 1 1 d . . . . .
H15 H 0.354112 0.533083 0.546862 0.025 Uiso 1 1 calc R U . . .
C16 C 0.13639(7) 0.44377(14) 0.16272(14) 0.0225(3) Uani 1 1 d . . . . .
H16A H 0.161361 0.367544 0.174314 0.027 Uiso 1 1 calc R U . . .
H16B H 0.152223 0.490230 0.084260 0.027 Uiso 1 1 calc R U . . .
C17 C 0.06301(7) 0.41822(13) 0.12363(14) 0.0231(3) Uani 1 1 d . . . . .
H17A H 0.038311 0.494595 0.109171 0.028 Uiso 1 1 calc R U . . .
H17B H 0.055072 0.372489 0.031909 0.028 Uiso 1 1 calc R U . . .
C18 C 0.05280(7) 0.41529(13) 0.38046(14) 0.0228(3) Uani 1 1 d . . . . .
H18A H 0.038447 0.367308 0.459416 0.027 Uiso 1 1 calc R U . . .
H18B H 0.027665 0.491392 0.372762 0.027 Uiso 1 1 calc R U . . .
C19 C 0.12638(7) 0.44129(13) 0.41502(14) 0.0225(3) Uani 1 1 d . . . . .
H19A H 0.135594 0.485831 0.507436 0.027 Uiso 1 1 calc R U . . .
H19B H 0.151403 0.365102 0.426095 0.027 Uiso 1 1 calc R U . . .
C20 C -0.03238(7) 0.31361(14) 0.20408(17) 0.0278(3) Uani 1 1 d . . . . .
H20A H -0.045093 0.262728 0.280946 0.042 Uiso 1 1 calc R U . . .
H20B H -0.038841 0.269589 0.112313 0.042 Uiso 1 1 calc R U . . .
H20C H -0.059909 0.385875 0.194685 0.042 Uiso 1 1 calc R U . . .
Cl3 Cl 0.09457(2) 0.10283(3) 0.26766(3) 0.02197(9) Uani 1 1 d . . . . .


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
Cl1 C2 1.7184(15) . ?
Cl2 C12 1.7469(13) . ?
S1 C8 1.7368(15) . ?
S1 C1 1.7439(13) . ?
O1 C9 1.2271(16) . ?
N1 C9 1.3519(18) . ?
N1 C10 1.4127(17) . ?
N1 H1N 0.834(19) . ?
N2 C13 1.4246(17) . ?
N2 C19 1.4629(17) . ?
N2 C16 1.4697(16) . ?
N3 C17 1.4903(18) . ?
N3 C20 1.4923(17) . ?
N3 C18 1.4933(17) . ?
N3 H3N 0.86(2) . ?
C1 C2 1.358(2) . ?
C1 C9 1.4845(18) . ?
C2 C3 1.438(2) . ?
C3 C8 1.401(2) . ?
C3 C4 1.410(2) . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(2) . ?
C7 H7 0.9500 . ?
C10 C11 1.3958(18) . ?
C10 C15 1.3970(19) . ?
C11 C12 1.3874(19) . ?
C11 H11A 0.9500 . ?
C12 C13 1.4022(19) . ?
C13 C14 1.3978(19) . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.5155(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5169(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C8 S1 C1 91.37(7) . . ?
C9 N1 C10 126.86(11) . . ?
C9 N1 H1N 118.8(12) . . ?
C10 N1 H1N 114.3(12) . . ?
C13 N2 C19 114.94(10) . . ?
C13 N2 C16 113.73(10) . . ?
C19 N2 C16 109.49(11) . . ?
C17 N3 C20 112.48(11) . . ?
C17 N3 C18 109.59(11) . . ?
C20 N3 C18 112.78(11) . . ?
C17 N3 H3N 108.6(13) . . ?
C20 N3 H3N 105.6(13) . . ?
C18 N3 H3N 107.6(13) . . ?
C2 C1 C9 127.62(13) . . ?
C2 C1 S1 111.72(10) . . ?
C9 C1 S1 120.66(10) . . ?
C1 C2 C3 114.09(13) . . ?
C1 C2 Cl1 124.84(11) . . ?
C3 C2 Cl1 121.03(11) . . ?
C8 C3 C4 119.58(15) . . ?
C8 C3 C2 110.79(13) . . ?
C4 C3 C2 129.64(15) . . ?
C5 C4 C3 118.36(17) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 121.31(16) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 121.37(17) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 117.46(17) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C3 C8 C7 121.93(15) . . ?
C3 C8 S1 112.02(11) . . ?
C7 C8 S1 126.06(13) . . ?
O1 C9 N1 123.88(13) . . ?
O1 C9 C1 121.23(12) . . ?
N1 C9 C1 114.88(11) . . ?
C11 C10 C15 119.35(12) . . ?
C11 C10 N1 123.31(12) . . ?
C15 C10 N1 117.33(12) . . ?
C12 C11 C10 119.01(12) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 122.97(12) . . ?
C11 C12 Cl2 116.73(10) . . ?
C13 C12 Cl2 120.29(10) . . ?
C14 C13 C12 116.41(12) . . ?
C14 C13 N2 122.84(12) . . ?
C12 C13 N2 120.70(12) . . ?
C15 C14 C13 121.89(13) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C10 120.37(12) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
N2 C16 C17 109.36(11) . . ?
N2 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N2 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N3 C17 C16 110.19(11) . . ?
N3 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
N3 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N3 C18 C19 109.81(11) . . ?
N3 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
N3 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N2 C19 C18 109.89(11) . . ?
N2 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
N2 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C8 S1 C1 C2 1.25(11) . . . . ?
C8 S1 C1 C9 -178.36(11) . . . . ?
C9 C1 C2 C3 178.21(12) . . . . ?
S1 C1 C2 C3 -1.36(15) . . . . ?
C9 C1 C2 Cl1 0.6(2) . . . . ?
S1 C1 C2 Cl1 -179.00(8) . . . . ?
C1 C2 C3 C8 0.74(17) . . . . ?
Cl1 C2 C3 C8 178.48(10) . . . . ?
C1 C2 C3 C4 -178.71(14) . . . . ?
Cl1 C2 C3 C4 -1.0(2) . . . . ?
C8 C3 C4 C5 0.3(2) . . . . ?
C2 C3 C4 C5 179.75(15) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C4 C3 C8 C7 -0.3(2) . . . . ?
C2 C3 C8 C7 -179.81(14) . . . . ?
C4 C3 C8 S1 179.74(11) . . . . ?
C2 C3 C8 S1 0.22(15) . . . . ?
C6 C7 C8 C3 0.1(2) . . . . ?
C6 C7 C8 S1 -179.96(13) . . . . ?
C1 S1 C8 C3 -0.82(11) . . . . ?
C1 S1 C8 C7 179.22(14) . . . . ?
C10 N1 C9 O1 4.9(2) . . . . ?
C10 N1 C9 C1 -174.00(12) . . . . ?
C2 C1 C9 O1 28.6(2) . . . . ?
S1 C1 C9 O1 -151.88(11) . . . . ?
C2 C1 C9 N1 -152.49(13) . . . . ?
S1 C1 C9 N1 27.05(16) . . . . ?
C9 N1 C10 C11 -22.8(2) . . . . ?
C9 N1 C10 C15 158.61(13) . . . . ?
C15 C10 C11 C12 -0.34(19) . . . . ?
N1 C10 C11 C12 -178.86(12) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C10 C11 C12 Cl2 178.95(10) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
Cl2 C12 C13 C14 -178.57(10) . . . . ?
C11 C12 C13 N2 178.10(12) . . . . ?
Cl2 C12 C13 N2 -0.80(17) . . . . ?
C19 N2 C13 C14 19.93(18) . . . . ?
C16 N2 C13 C14 -107.41(14) . . . . ?
C19 N2 C13 C12 -157.70(12) . . . . ?
C16 N2 C13 C12 74.97(16) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
N2 C13 C14 C15 -178.08(12) . . . . ?
C13 C14 C15 C10 0.0(2) . . . . ?
C11 C10 C15 C14 0.3(2) . . . . ?
N1 C10 C15 C14 178.91(12) . . . . ?
C13 N2 C16 C17 -168.52(11) . . . . ?
C19 N2 C16 C17 61.37(15) . . . . ?
C20 N3 C17 C16 -176.32(12) . . . . ?
C18 N3 C17 C16 57.37(15) . . . . ?
N2 C16 C17 N3 -59.54(15) . . . . ?
C17 N3 C18 C19 -56.96(15) . . . . ?
C20 N3 C18 C19 176.91(12) . . . . ?
C13 N2 C19 C18 169.05(11) . . . . ?
C16 N2 C19 C18 -61.50(14) . . . . ?
N3 C18 C19 N2 59.33(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O1 0.834(19) 2.010(19) 2.7714(14) 151.4(17) 4_576 yes
N3 H3N Cl3 0.86(2) 2.11(2) 2.9636(13) 168.6(17) . yes

