# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_py_y1_2
_database_code_depnum_ccdc_archive 'CCDC 2412333'
loop_
_audit_author_name
_audit_author_address
dd
;fbdb
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_audit_creation_date             2024-12-16
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 N3 O2, H2 O'
_chemical_formula_sum            'C21 H25 N3 O3'
_chemical_formula_weight         367.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.1170(3)
_cell_length_b                   16.0841(7)
_cell_length_c                   16.6316(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1903.83(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.230
_cell_measurement_theta_min      3.821
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0773 after correction.
The Ratio of minimum to maximum transmission is 0.8752.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39237
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.708
_diffrn_reflns_theta_min         3.823
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3243
_reflns_number_total             3504
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1283 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.151
_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)+(0.0659P)²+0.6162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1232
_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 O(H,H) groups
2.a Free rotating group:
 O3(H3C,H3D)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C8(H8), C10(H10)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B)
2.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.2358(3) 0.58954(15) 0.81817(13) 0.0288(6) Uani 1 1 d . . . . .
O2 O 0.2069(3) 0.71156(14) 0.56314(12) 0.0235(5) Uani 1 1 d . . . . .
N1 N 0.3025(3) 0.66682(16) 0.62103(15) 0.0184(5) Uani 1 1 d . . . . .
N2 N 0.4250(3) 0.68404(15) 0.75064(14) 0.0177(5) Uani 1 1 d . . . . .
N3 N 0.1992(4) 0.82472(19) 0.70734(18) 0.0328(7) Uani 1 1 d . . . . .
C1 C 0.4000(4) 0.59326(19) 0.58033(17) 0.0186(6) Uani 1 1 d . . . . .
H1 H 0.450103 0.610995 0.526835 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5584(4) 0.55302(19) 0.6299(2) 0.0223(7) Uani 1 1 d . . . . .
H2A H 0.668562 0.590573 0.631544 0.027 Uiso 1 1 calc R U . . .
H2B H 0.515165 0.543585 0.685685 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6139(5) 0.4703(2) 0.5915(2) 0.0304(8) Uani 1 1 d . . . . .
H3A H 0.655882 0.479767 0.535471 0.036 Uiso 1 1 calc R U . . .
H3B H 0.719678 0.445369 0.621747 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4477(6) 0.4111(2) 0.5919(2) 0.0343(9) Uani 1 1 d . . . . .
H4A H 0.405240 0.401973 0.647902 0.041 Uiso 1 1 calc R U . . .
H4B H 0.486343 0.356756 0.569325 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2873(6) 0.4466(2) 0.5425(2) 0.0357(9) Uani 1 1 d . . . . .
H5A H 0.176573 0.409759 0.547664 0.043 Uiso 1 1 calc R U . . .
H5B H 0.324528 0.447454 0.485107 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2322(5) 0.5345(2) 0.5681(2) 0.0269(7) Uani 1 1 d . . . . .
H6 H 0.149418 0.558658 0.525500 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1278(5) 0.5404(2) 0.6493(2) 0.0273(8) Uani 1 1 d . . . . .
H7A H -0.009024 0.532452 0.641682 0.033 Uiso 1 1 calc R U . . .
H7B H 0.174375 0.497591 0.687206 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1692(4) 0.6272(2) 0.68095(18) 0.0216(7) Uani 1 1 d . . . . .
H8 H 0.050608 0.660267 0.685022 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2767(4) 0.63079(19) 0.75923(18) 0.0196(6) Uani 1 1 d . . . . .
C10 C 0.4324(4) 0.72231(18) 0.67038(16) 0.0168(6) Uani 1 1 d . . . . .
H10 H 0.563243 0.719670 0.648583 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3625(4) 0.81128(19) 0.67012(17) 0.0203(6) Uani 1 1 d . . . . .
C12 C 0.4648(5) 0.8721(2) 0.6315(2) 0.0320(8) Uani 1 1 d . . . . .
H12 H 0.581279 0.859630 0.606386 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3921(6) 0.9523(2) 0.6305(2) 0.0421(10) Uani 1 1 d . . . . .
H13 H 0.459848 0.996389 0.605873 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2215(7) 0.9667(2) 0.6655(2) 0.0422(10) Uani 1 1 d . . . . .
H14 H 0.166333 1.020459 0.663805 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1309(6) 0.9019(2) 0.7033(2) 0.0407(10) Uani 1 1 d . . . . .
H15 H 0.012973 0.912741 0.728004 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5721(4) 0.69746(17) 0.80732(17) 0.0169(6) Uani 1 1 d . . . . .
C17 C 0.7423(5) 0.7318(2) 0.78268(19) 0.0235(7) Uani 1 1 d . . . . .
H17 H 0.758839 0.748884 0.728458 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8869(5) 0.7410(2) 0.8374(2) 0.0275(7) Uani 1 1 d . . . . .
H18 H 1.002031 0.765266 0.820555 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8664(5) 0.7153(2) 0.9166(2) 0.0280(7) Uani 1 1 d . . . . .
H19 H 0.968152 0.719653 0.953367 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6969(5) 0.68346(19) 0.94091(18) 0.0254(7) Uani 1 1 d . . . . .
H20 H 0.681639 0.666685 0.995283 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5471(5) 0.67514(18) 0.88817(18) 0.0208(6) Uani 1 1 d . . . . .
H21 H 0.429451 0.654651 0.906498 0.025 Uiso 1 1 calc R U . . .
O3 O 0.3309(3) 0.7647(3) 0.41853(17) 0.0553(10) Uani 1 1 d G . . . .
H3C H 0.296005 0.748115 0.466006 0.083 Uiso 1 1 d G U . . .
H3D H 0.450741 0.774248 0.423348 0.083 Uiso 1 1 d G 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
O1 C9 1.219(4) . ?
O2 N1 1.381(3) . ?
N1 C1 1.530(4) . ?
N1 C8 1.516(4) . ?
N1 C10 1.525(4) . ?
N2 C9 1.367(4) . ?
N2 C10 1.471(3) . ?
N2 C16 1.425(4) . ?
N3 C11 1.335(4) . ?
N3 C15 1.335(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.539(4) . ?
C1 C6 1.537(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.519(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(5) . ?
C6 H6 1.0000 . ?
C6 C7 1.545(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.511(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.515(4) . ?
C11 C12 1.378(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(4) . ?
C16 C21 1.403(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9500 . ?
O3 H3C 0.8700 . ?
O3 H3D 0.8699 . ?

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
O2 N1 C1 108.5(2) . . ?
O2 N1 C8 111.7(2) . . ?
O2 N1 C10 111.6(2) . . ?
C8 N1 C1 104.4(2) . . ?
C8 N1 C10 105.8(2) . . ?
C10 N1 C1 114.6(2) . . ?
C9 N2 C10 112.6(2) . . ?
C9 N2 C16 126.4(2) . . ?
C16 N2 C10 120.7(2) . . ?
C15 N3 C11 116.4(3) . . ?
N1 C1 H1 109.6 . . ?
N1 C1 C2 114.9(2) . . ?
N1 C1 C6 100.5(2) . . ?
C2 C1 H1 109.6 . . ?
C6 C1 H1 109.6 . . ?
C6 C1 C2 112.4(3) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.4(3) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 110.0(3) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.3(3) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 113.0(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C1 C6 H6 108.2 . . ?
C1 C6 C7 102.8(2) . . ?
C5 C6 C1 114.0(3) . . ?
C5 C6 H6 108.2 . . ?
C5 C6 C7 115.1(3) . . ?
C7 C6 H6 108.2 . . ?
C6 C7 H7A 110.7 . . ?
C6 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 C6 105.4(3) . . ?
C8 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
N1 C8 C7 106.3(2) . . ?
N1 C8 H8 110.4 . . ?
C7 C8 H8 110.4 . . ?
C9 C8 N1 103.5(2) . . ?
C9 C8 C7 115.6(3) . . ?
C9 C8 H8 110.4 . . ?
O1 C9 N2 127.6(3) . . ?
O1 C9 C8 123.4(3) . . ?
N2 C9 C8 109.0(2) . . ?
N1 C10 H10 110.2 . . ?
N2 C10 N1 102.8(2) . . ?
N2 C10 H10 110.2 . . ?
N2 C10 C11 112.7(2) . . ?
C11 C10 N1 110.6(2) . . ?
C11 C10 H10 110.2 . . ?
N3 C11 C10 116.0(3) . . ?
N3 C11 C12 124.1(3) . . ?
C12 C11 C10 119.9(3) . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 117.9(3) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(4) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 123.8(4) . . ?
N3 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C17 C16 N2 120.3(3) . . ?
C17 C16 C21 119.6(3) . . ?
C21 C16 N2 120.1(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 118.9(3) . . ?
C20 C21 H21 120.5 . . ?
H3C O3 H3D 104.5 . . ?

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
O2 N1 C1 C2 162.3(2) . . . . ?
O2 N1 C1 C6 -76.8(3) . . . . ?
O2 N1 C8 C7 92.5(3) . . . . ?
O2 N1 C8 C9 -145.4(2) . . . . ?
O2 N1 C10 N2 146.0(2) . . . . ?
O2 N1 C10 C11 25.4(3) . . . . ?
N1 C1 C2 C3 167.7(3) . . . . ?
N1 C1 C6 C5 -169.0(3) . . . . ?
N1 C1 C6 C7 -43.8(3) . . . . ?
N1 C8 C9 O1 -163.5(3) . . . . ?
N1 C8 C9 N2 14.3(3) . . . . ?
N1 C10 C11 N3 66.3(3) . . . . ?
N1 C10 C11 C12 -112.4(3) . . . . ?
N2 C10 C11 N3 -48.2(4) . . . . ?
N2 C10 C11 C12 133.1(3) . . . . ?
N2 C16 C17 C18 -177.0(3) . . . . ?
N2 C16 C21 C20 175.5(3) . . . . ?
N3 C11 C12 C13 -0.8(6) . . . . ?
C1 N1 C8 C7 -24.6(3) . . . . ?
C1 N1 C8 C9 97.5(3) . . . . ?
C1 N1 C10 N2 -90.1(3) . . . . ?
C1 N1 C10 C11 149.3(2) . . . . ?
C1 C2 C3 C4 -61.8(4) . . . . ?
C1 C6 C7 C8 29.4(3) . . . . ?
C2 C1 C6 C5 -46.4(4) . . . . ?
C2 C1 C6 C7 78.9(3) . . . . ?
C2 C3 C4 C5 61.9(4) . . . . ?
C3 C4 C5 C6 -53.5(4) . . . . ?
C4 C5 C6 C1 46.1(4) . . . . ?
C4 C5 C6 C7 -72.2(4) . . . . ?
C5 C6 C7 C8 153.9(3) . . . . ?
C6 C1 C2 C3 53.6(3) . . . . ?
C6 C7 C8 N1 -3.1(3) . . . . ?
C6 C7 C8 C9 -117.2(3) . . . . ?
C7 C8 C9 O1 -47.8(4) . . . . ?
C7 C8 C9 N2 130.0(3) . . . . ?
C8 N1 C1 C2 -78.5(3) . . . . ?
C8 N1 C1 C6 42.4(3) . . . . ?
C8 N1 C10 N2 24.3(3) . . . . ?
C8 N1 C10 C11 -96.2(3) . . . . ?
C9 N2 C10 N1 -16.2(3) . . . . ?
C9 N2 C10 C11 102.9(3) . . . . ?
C9 N2 C16 C17 159.6(3) . . . . ?
C9 N2 C16 C21 -19.6(4) . . . . ?
C10 N1 C1 C2 36.7(3) . . . . ?
C10 N1 C1 C6 157.6(2) . . . . ?
C10 N1 C8 C7 -145.9(2) . . . . ?
C10 N1 C8 C9 -23.7(3) . . . . ?
C10 N2 C9 O1 179.0(3) . . . . ?
C10 N2 C9 C8 1.3(3) . . . . ?
C10 N2 C16 C17 -13.6(4) . . . . ?
C10 N2 C16 C21 167.2(3) . . . . ?
C10 C11 C12 C13 177.9(3) . . . . ?
C11 N3 C15 C14 -1.8(6) . . . . ?
C11 C12 C13 C14 -1.8(6) . . . . ?
C12 C13 C14 C15 2.5(6) . . . . ?
C13 C14 C15 N3 -0.7(7) . . . . ?
C15 N3 C11 C10 -176.1(3) . . . . ?
C15 N3 C11 C12 2.5(5) . . . . ?
C16 N2 C9 O1 5.3(5) . . . . ?
C16 N2 C9 C8 -172.4(3) . . . . ?
C16 N2 C10 N1 157.9(2) . . . . ?
C16 N2 C10 C11 -83.0(3) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C16 C21 C20 -3.7(4) . . . . ?
C17 C18 C19 C20 -2.6(5) . . . . ?
C18 C19 C20 C21 1.1(5) . . . . ?
C19 C20 C21 C16 2.1(5) . . . . ?
C21 C16 C17 C18 2.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
