# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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. 
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#######################################################################

data_25bel_SF1171
_database_code_depnum_ccdc_archive 'CCDC 2498670'
loop_
_audit_author_name
_audit_author_address
'Anna Maksimova'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 Cl N3 O4'
_chemical_formula_sum            'C22 H24 Cl N3 O4'
_chemical_formula_weight         429.89

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'
Cl Cl 0.1484 0.1585 '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'

_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                   17.5537(7)
_cell_length_b                   14.0149(6)
_cell_length_c                   8.5784(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.9271(14)
_cell_angle_gamma                90
_cell_volume                     2110.12(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.215
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33689
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_full        25.242
_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             6457
_reflns_number_gt                5334
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0470P)²+2.2043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6457
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.89192(2) 0.70806(3) 0.72354(5) 0.02374(11) Uani 1 1 d . . . . .
O1 O 0.61796(8) 0.60797(10) 0.28971(16) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.89419(8) 0.46703(10) 0.55456(17) 0.0286(3) Uani 1 1 d . . . . .
O3 O 0.96419(9) 0.35609(13) 0.0983(2) 0.0425(4) Uani 1 1 d . . . . .
O4 O 0.85135(9) 0.36075(12) 0.2132(2) 0.0408(4) Uani 1 1 d . . . . .
N1 N 0.80131(9) 0.83362(11) 0.58848(17) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.71817(8) 0.53894(10) 0.42478(17) 0.0184(3) Uani 1 1 d . . . . .
N3 N 0.87778(9) 0.54331(11) 0.32354(18) 0.0220(3) Uani 1 1 d . . . . .
H3 H 0.8483(14) 0.5802(18) 0.268(3) 0.033(7) Uiso 1 1 d . . . . .
C1 C 0.81759(10) 0.74130(12) 0.59958(19) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.74331(10) 0.86216(12) 0.4951(2) 0.0206(3) Uani 1 1 d . . . . .
C3 C 0.69702(10) 0.79759(12) 0.41001(19) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.71540(9) 0.70152(12) 0.42890(19) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.77677(10) 0.67227(12) 0.52127(19) 0.0173(3) Uani 1 1 d . . . . .
C6 C 0.73003(13) 0.96800(13) 0.4894(2) 0.0296(4) Uani 1 1 d . . . . .
H6A H 0.762905 0.999523 0.567106 0.044 Uiso 1 1 calc R U . . .
H6B H 0.676564 0.981546 0.511970 0.044 Uiso 1 1 calc R U . . .
H6C H 0.741962 0.991981 0.385264 0.044 Uiso 1 1 calc R U . . .
C7 C 0.63011(10) 0.83027(13) 0.3117(2) 0.0220(3) Uani 1 1 d . . . . .
H7A H 0.620812 0.783503 0.227030 0.026 Uiso 1 1 calc R U . . .
H7B H 0.642568 0.892265 0.263043 0.026 Uiso 1 1 calc R U . . .
C8 C 0.55750(11) 0.84124(16) 0.4064(2) 0.0284(4) Uani 1 1 d . . . . .
H8A H 0.542226 0.778085 0.447094 0.034 Uiso 1 1 calc R U . . .
H8B H 0.567951 0.883567 0.496651 0.034 Uiso 1 1 calc R U . . .
C9 C 0.49261(12) 0.88253(16) 0.3091(3) 0.0341(5) Uani 1 1 d . . . . .
H9A H 0.482768 0.841426 0.218547 0.051 Uiso 1 1 calc R U . . .
H9B H 0.506441 0.946590 0.273527 0.051 Uiso 1 1 calc R U . . .
H9C H 0.446680 0.886256 0.372228 0.051 Uiso 1 1 calc R U . . .
C10 C 0.67601(10) 0.61387(12) 0.3691(2) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.78268(10) 0.56561(12) 0.5251(2) 0.0177(3) Uani 1 1 d . . . . .
H11 H 0.772861 0.543008 0.633506 0.021 Uiso 1 1 calc R U . . .
C12 C 0.85811(10) 0.52096(12) 0.4687(2) 0.0192(3) Uani 1 1 d . . . . .
C13 C 0.93818(11) 0.49347(14) 0.2454(2) 0.0255(4) Uani 1 1 d . . . . .
H13A H 0.981796 0.484653 0.318578 0.031 Uiso 1 1 calc R U . . .
H13B H 0.955779 0.532315 0.156552 0.031 Uiso 1 1 calc R U . . .
C14 C 0.91150(11) 0.39680(15) 0.1862(2) 0.0262(4) Uani 1 1 d . . . . .
C15 C 0.94393(16) 0.2618(2) 0.0398(4) 0.0667(10) Uani 1 1 d . . . . .
H15A H 0.900706 0.267230 -0.033389 0.100 Uiso 1 1 calc R U . . .
H15B H 0.929876 0.220709 0.127152 0.100 Uiso 1 1 calc R U . . .
H15C H 0.987576 0.234094 -0.013723 0.100 Uiso 1 1 calc R U . . .
C16 C 0.69617(11) 0.43914(12) 0.4041(2) 0.0218(3) Uani 1 1 d . . . . .
H16A H 0.739412 0.403112 0.360493 0.026 Uiso 1 1 calc R U . . .
H16B H 0.652962 0.435170 0.328737 0.026 Uiso 1 1 calc R U . . .
C17 C 0.67338(10) 0.39452(12) 0.5566(2) 0.0202(3) Uani 1 1 d . . . . .
C18 C 0.59916(11) 0.40384(13) 0.6097(2) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.562548 0.437874 0.548817 0.030 Uiso 1 1 calc R U . . .
C19 C 0.57816(12) 0.36383(15) 0.7509(3) 0.0307(4) Uani 1 1 d . . . . .
H19 H 0.527330 0.369990 0.785873 0.037 Uiso 1 1 calc R U . . .
C20 C 0.63179(13) 0.31487(14) 0.8404(3) 0.0306(4) Uani 1 1 d . . . . .
H20 H 0.617775 0.287653 0.937244 0.037 Uiso 1 1 calc R U . . .
C21 C 0.70566(12) 0.30565(14) 0.7888(2) 0.0287(4) Uani 1 1 d . . . . .
H21 H 0.742307 0.272404 0.850819 0.034 Uiso 1 1 calc R U . . .
C22 C 0.72662(11) 0.34463(13) 0.6471(2) 0.0248(4) Uani 1 1 d . . . . .
H22 H 0.777305 0.337307 0.611812 0.030 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
Cl1 C1 1.7337(18) . ?
O1 C10 1.219(2) . ?
O2 C12 1.225(2) . ?
O3 C14 1.331(2) . ?
O3 C15 1.455(3) . ?
O4 C14 1.196(2) . ?
N1 C1 1.328(2) . ?
N1 C2 1.346(2) . ?
N2 C10 1.367(2) . ?
N2 C11 1.460(2) . ?
N2 C16 1.461(2) . ?
N3 C12 1.335(2) . ?
N3 C13 1.444(2) . ?
N3 H3 0.87(3) . ?
C1 C5 1.373(2) . ?
C2 C3 1.412(2) . ?
C2 C6 1.502(3) . ?
C3 C4 1.393(2) . ?
C3 C7 1.506(2) . ?
C4 C5 1.389(2) . ?
C4 C10 1.496(2) . ?
C5 C11 1.499(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.530(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.516(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.549(2) . ?
C11 H11 1.0000 . ?
C13 C14 1.518(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.510(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.393(3) . ?
C17 C22 1.393(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 H22 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
C14 O3 C15 114.60(18) . . ?
C1 N1 C2 119.47(15) . . ?
C10 N2 C11 114.82(14) . . ?
C10 N2 C16 123.55(15) . . ?
C11 N2 C16 121.19(14) . . ?
C12 N3 C13 121.51(16) . . ?
C12 N3 H3 119.4(17) . . ?
C13 N3 H3 117.9(17) . . ?
N1 C1 C5 122.78(16) . . ?
N1 C1 Cl1 117.69(13) . . ?
C5 C1 Cl1 119.50(14) . . ?
N1 C2 C3 122.74(16) . . ?
N1 C2 C6 115.38(16) . . ?
C3 C2 C6 121.88(17) . . ?
C4 C3 C2 115.40(16) . . ?
C4 C3 C7 122.41(16) . . ?
C2 C3 C7 122.13(16) . . ?
C5 C4 C3 121.84(16) . . ?
C5 C4 C10 107.65(15) . . ?
C3 C4 C10 130.43(16) . . ?
C1 C5 C4 117.71(16) . . ?
C1 C5 C11 131.05(16) . . ?
C4 C5 C11 111.08(15) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 C8 112.46(15) . . ?
C3 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C3 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 111.76(16) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 N2 125.88(16) . . ?
O1 C10 C4 128.66(16) . . ?
N2 C10 C4 105.45(14) . . ?
N2 C11 C5 100.94(13) . . ?
N2 C11 C12 111.80(14) . . ?
C5 C11 C12 117.08(14) . . ?
N2 C11 H11 108.9 . . ?
C5 C11 H11 108.9 . . ?
C12 C11 H11 108.9 . . ?
O2 C12 N3 124.52(17) . . ?
O2 C12 C11 119.87(16) . . ?
N3 C12 C11 115.58(15) . . ?
N3 C13 C14 111.23(16) . . ?
N3 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
O4 C14 O3 123.50(19) . . ?
O4 C14 C13 125.50(18) . . ?
O3 C14 C13 111.00(17) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 111.37(14) . . ?
N2 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C22 119.15(17) . . ?
C18 C17 C16 120.45(17) . . ?
C22 C17 C16 120.39(17) . . ?
C19 C18 C17 120.64(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.67(19) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.03(19) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.45(19) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.04(18) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?

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
C2 N1 C1 C5 -1.1(3) . . . . ?
C2 N1 C1 Cl1 -179.07(13) . . . . ?
C1 N1 C2 C3 1.6(3) . . . . ?
C1 N1 C2 C6 -179.39(16) . . . . ?
N1 C2 C3 C4 0.0(3) . . . . ?
C6 C2 C3 C4 -178.98(17) . . . . ?
N1 C2 C3 C7 177.17(16) . . . . ?
C6 C2 C3 C7 -1.8(3) . . . . ?
C2 C3 C4 C5 -2.1(2) . . . . ?
C7 C3 C4 C5 -179.27(16) . . . . ?
C2 C3 C4 C10 174.38(17) . . . . ?
C7 C3 C4 C10 -2.8(3) . . . . ?
N1 C1 C5 C4 -0.9(3) . . . . ?
Cl1 C1 C5 C4 176.99(13) . . . . ?
N1 C1 C5 C11 -175.87(17) . . . . ?
Cl1 C1 C5 C11 2.1(3) . . . . ?
C3 C4 C5 C1 2.6(2) . . . . ?
C10 C4 C5 C1 -174.59(15) . . . . ?
C3 C4 C5 C11 178.48(15) . . . . ?
C10 C4 C5 C11 1.31(19) . . . . ?
C4 C3 C7 C8 91.8(2) . . . . ?
C2 C3 C7 C8 -85.2(2) . . . . ?
C3 C7 C8 C9 174.91(17) . . . . ?
C11 N2 C10 O1 -176.39(17) . . . . ?
C16 N2 C10 O1 -4.0(3) . . . . ?
C11 N2 C10 C4 2.52(19) . . . . ?
C16 N2 C10 C4 174.91(15) . . . . ?
C5 C4 C10 O1 176.59(18) . . . . ?
C3 C4 C10 O1 -0.3(3) . . . . ?
C5 C4 C10 N2 -2.28(18) . . . . ?
C3 C4 C10 N2 -179.13(17) . . . . ?
C10 N2 C11 C5 -1.71(18) . . . . ?
C16 N2 C11 C5 -174.30(15) . . . . ?
C10 N2 C11 C12 -126.93(16) . . . . ?
C16 N2 C11 C12 60.5(2) . . . . ?
C1 C5 C11 N2 175.30(17) . . . . ?
C4 C5 C11 N2 0.12(18) . . . . ?
C1 C5 C11 C12 -63.1(2) . . . . ?
C4 C5 C11 C12 121.69(16) . . . . ?
C13 N3 C12 O2 9.8(3) . . . . ?
C13 N3 C12 C11 -168.15(16) . . . . ?
N2 C11 C12 O2 -119.80(18) . . . . ?
C5 C11 C12 O2 124.47(18) . . . . ?
N2 C11 C12 N3 58.3(2) . . . . ?
C5 C11 C12 N3 -57.4(2) . . . . ?
C12 N3 C13 C14 77.7(2) . . . . ?
C15 O3 C14 O4 -1.6(4) . . . . ?
C15 O3 C14 C13 178.5(2) . . . . ?
N3 C13 C14 O4 -7.3(3) . . . . ?
N3 C13 C14 O3 172.50(17) . . . . ?
C10 N2 C16 C17 -110.38(19) . . . . ?
C11 N2 C16 C17 61.5(2) . . . . ?
N2 C16 C17 C18 85.2(2) . . . . ?
N2 C16 C17 C22 -93.9(2) . . . . ?
C22 C17 C18 C19 -0.2(3) . . . . ?
C16 C17 C18 C19 -179.25(17) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C18 C17 C22 C21 -0.5(3) . . . . ?
C16 C17 C22 C21 178.56(17) . . . . ?

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
N3 H3 N1 0.87(3) 2.11(3) 2.959(2) 164(2) 4_575 yes

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.067

