# 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_mo_VA303_0m
_database_code_depnum_ccdc_archive 'CCDC 2467974'
loop_
_audit_author_name
_audit_author_address
'Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2025-06-27 deposited with the CCDC.	2025-09-09 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         'C24 H23 N3 O3'
_chemical_formula_sum            'C24 H23 N3 O3'
_chemical_formula_weight         401.45

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.8977(10)
_cell_length_b                   6.7010(4)
_cell_length_c                   18.1820(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.2138(19)
_cell_angle_gamma                90
_cell_volume                     2059.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7713
_cell_measurement_theta_min      2.2705
_cell_measurement_theta_max      24.4535

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III C14'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.391
_diffrn_reflns_number            27944
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.949
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5100
_reflns_number_gt                3195
_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       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0715P)²+0.1988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5100
_refine_ls_number_parameters     282
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_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
C1 C 0.10002(13) 1.1344(3) 0.65464(14) 0.0870(6) Uani 1 1 d . . . . .
H1A H 0.054443 1.185457 0.614591 0.130 Uiso 1 1 calc R U . . .
H1B H 0.141567 1.232044 0.666915 0.130 Uiso 1 1 calc R U . . .
H1C H 0.086372 1.105738 0.700366 0.130 Uiso 1 1 calc R U . . .
C2 C 0.12773(11) 0.9462(3) 0.62647(11) 0.0665(5) Uani 1 1 d . . . . .
C3 C 0.07739(11) 0.8320(3) 0.56729(11) 0.0702(5) Uani 1 1 d . . . . .
H3 H 0.025097 0.872374 0.544642 0.084 Uiso 1 1 calc R U . . .
C4 C 0.10255(10) 0.6606(3) 0.54108(10) 0.0649(4) Uani 1 1 d . . . . .
H4 H 0.067230 0.587877 0.501010 0.078 Uiso 1 1 calc R U . . .
C5 C 0.17994(9) 0.5949(2) 0.57365(9) 0.0558(4) Uani 1 1 d . . . . .
C6 C 0.23039(11) 0.7077(3) 0.63323(12) 0.0724(5) Uani 1 1 d . . . . .
H6 H 0.282511 0.666746 0.656541 0.087 Uiso 1 1 calc R U . . .
C7 C 0.20428(11) 0.8808(3) 0.65857(12) 0.0762(5) Uani 1 1 d . . . . .
H7 H 0.239505 0.954611 0.698351 0.091 Uiso 1 1 calc R U . . .
C8 C 0.20678(9) 0.4116(2) 0.54604(9) 0.0545(4) Uani 1 1 d . . . . .
C9 C 0.27871(9) 0.3190(2) 0.57553(9) 0.0584(4) Uani 1 1 d . . . . .
H9 H 0.321349 0.359473 0.618039 0.070 Uiso 1 1 calc R U . . .
C10 C 0.20131(8) 0.1534(2) 0.47492(8) 0.0518(4) Uani 1 1 d . . . . .
C11 C 0.18008(8) -0.0021(2) 0.41846(8) 0.0537(4) Uani 1 1 d . . . . .
C12 C 0.23479(8) -0.1514(2) 0.42008(8) 0.0510(4) Uani 1 1 d . . . . .
C13 C 0.31239(8) -0.1418(2) 0.47940(8) 0.0516(4) Uani 1 1 d . . . . .
C14 C 0.33023(8) 0.0085(2) 0.53140(9) 0.0565(4) Uani 1 1 d . . . . .
H14 H 0.380181 0.014189 0.568934 0.068 Uiso 1 1 calc R U . . .
C15 C 0.37893(9) -0.2881(2) 0.48642(9) 0.0569(4) Uani 1 1 d . . . . .
H15A H 0.419525 -0.268805 0.536605 0.068 Uiso 1 1 calc R U . . .
H15B H 0.358496 -0.422502 0.485551 0.068 Uiso 1 1 calc R U . . .
C16 C 0.41688(8) -0.2713(2) 0.42349(8) 0.0490(4) Uani 1 1 d . . . . .
C17 C 0.44664(9) -0.4391(2) 0.39792(9) 0.0572(4) Uani 1 1 d . . . . .
H17 H 0.440647 -0.563622 0.417886 0.069 Uiso 1 1 calc R U . . .
C18 C 0.48488(9) -0.4250(2) 0.34359(10) 0.0583(4) Uani 1 1 d . . . . .
H18 H 0.504571 -0.539567 0.327656 0.070 Uiso 1 1 calc R U . . .
C19 C 0.49421(8) -0.2429(2) 0.31264(9) 0.0511(4) Uani 1 1 d . . . . .
C20 C 0.46390(9) -0.0741(2) 0.33630(10) 0.0564(4) Uani 1 1 d . . . . .
H20 H 0.468767 0.049850 0.315326 0.068 Uiso 1 1 calc R U . . .
C21 C 0.42618(9) -0.0910(2) 0.39154(10) 0.0568(4) Uani 1 1 d . . . . .
H21 H 0.406510 0.023558 0.407504 0.068 Uiso 1 1 calc R U . . .
C22 C 0.54697(13) -0.0582(3) 0.22867(13) 0.0851(6) Uani 1 1 d . . . . .
H22A H 0.579312 -0.077906 0.196348 0.128 Uiso 1 1 calc R U . . .
H22B H 0.573257 0.031098 0.270469 0.128 Uiso 1 1 calc R U . . .
H22C H 0.497083 -0.001904 0.198121 0.128 Uiso 1 1 calc R U . . .
C23 C 0.20946(9) -0.3084(2) 0.36104(9) 0.0586(4) Uani 1 1 d . . . . .
C24 C 0.24016(13) -0.6100(3) 0.31064(13) 0.0887(6) Uani 1 1 d . . . . .
H24A H 0.237392 -0.551381 0.261640 0.133 Uiso 1 1 calc R U . . .
H24B H 0.189849 -0.667500 0.306651 0.133 Uiso 1 1 calc R U . . .
H24C H 0.280002 -0.712126 0.323977 0.133 Uiso 1 1 calc R U . . .
N1 N 0.15819(7) 0.3074(2) 0.48306(8) 0.0570(3) Uani 1 1 d . . . . .
N2 N 0.27508(7) 0.1544(2) 0.52962(7) 0.0535(3) Uani 1 1 d . . . . .
N3 N 0.10603(8) 0.0130(3) 0.36676(10) 0.0749(5) Uani 1 1 d D . . . .
H1N H 0.0902(11) -0.080(3) 0.3302(11) 0.092(7) Uiso 1 1 d D . . . .
H2N H 0.0797(11) 0.121(3) 0.3717(12) 0.094(7) Uiso 1 1 d D . . . .
O1 O 0.14816(8) -0.3063(2) 0.30690(8) 0.0933(5) Uani 1 1 d . . . . .
O2 O 0.26003(7) -0.45868(18) 0.37009(8) 0.0737(4) Uani 1 1 d . . . . .
O3 O 0.53404(7) -0.24455(17) 0.25986(7) 0.0684(3) Uani 1 1 d . . . . .


_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
C1 C2 1.505(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.372(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.375(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(2) . ?
C5 C8 1.466(2) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.370(2) . ?
C8 N1 1.3783(19) . ?
C9 N2 1.372(2) . ?
C9 H9 0.9300 . ?
C10 N1 1.3254(19) . ?
C10 N2 1.3668(17) . ?
C10 C11 1.424(2) . ?
C11 N3 1.3528(19) . ?
C11 C12 1.394(2) . ?
C12 C13 1.4527(19) . ?
C12 C23 1.464(2) . ?
C13 C14 1.346(2) . ?
C13 C15 1.515(2) . ?
C14 N2 1.3823(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.515(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.374(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.378(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(2) . ?
C18 H18 0.9300 . ?
C19 O3 1.3711(19) . ?
C19 C20 1.383(2) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O3 1.422(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O1 1.2092(19) . ?
C23 O2 1.3277(19) . ?
C24 O2 1.439(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N3 H1N 0.886(15) . ?
N3 H2N 0.885(15) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.21(16) . . ?
C7 C2 C1 121.16(18) . . ?
C3 C2 C1 121.63(17) . . ?
C4 C3 C2 121.84(16) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.83(17) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.59(16) . . ?
C6 C5 C8 121.50(15) . . ?
C4 C5 C8 120.91(15) . . ?
C5 C6 C7 120.87(17) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 121.67(18) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 N1 110.51(14) . . ?
C9 C8 C5 128.11(15) . . ?
N1 C8 C5 121.38(13) . . ?
C8 C9 N2 106.01(13) . . ?
C8 C9 H9 127.0 . . ?
N2 C9 H9 127.0 . . ?
N1 C10 N2 111.92(13) . . ?
N1 C10 C11 128.54(13) . . ?
N2 C10 C11 119.54(13) . . ?
N3 C11 C12 126.08(15) . . ?
N3 C11 C10 114.49(15) . . ?
C12 C11 C10 119.43(13) . . ?
C11 C12 C13 118.52(14) . . ?
C11 C12 C23 117.03(13) . . ?
C13 C12 C23 124.45(14) . . ?
C14 C13 C12 120.15(14) . . ?
C14 C13 C15 115.27(13) . . ?
C12 C13 C15 124.54(14) . . ?
C13 C14 N2 120.70(13) . . ?
C13 C14 H14 119.6 . . ?
N2 C14 H14 119.6 . . ?
C16 C15 C13 115.05(12) . . ?
C16 C15 H15A 108.5 . . ?
C13 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C13 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C21 C16 C17 117.23(14) . . ?
C21 C16 C15 122.12(14) . . ?
C17 C16 C15 120.61(14) . . ?
C18 C17 C16 121.34(14) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 120.64(14) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O3 C19 C18 116.09(14) . . ?
O3 C19 C20 124.89(14) . . ?
C18 C19 C20 119.02(15) . . ?
C19 C20 C21 119.52(14) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 122.24(14) . . ?
C16 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 O2 120.55(16) . . ?
O1 C23 C12 124.60(16) . . ?
O2 C23 C12 114.84(14) . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 N1 C8 104.83(12) . . ?
C10 N2 C9 106.73(12) . . ?
C10 N2 C14 121.66(13) . . ?
C9 N2 C14 131.62(13) . . ?
C11 N3 H1N 117.8(13) . . ?
C11 N3 H2N 115.0(13) . . ?
H1N N3 H2N 127.1(19) . . ?
C23 O2 C24 116.86(14) . . ?
C19 O3 C22 117.55(13) . . ?

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
C7 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C3 C4 179.64(18) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C3 C4 C5 C8 179.70(16) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C8 C5 C6 C7 179.82(17) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C1 C2 C7 C6 179.87(19) . . . . ?
C5 C6 C7 C2 0.6(3) . . . . ?
C6 C5 C8 C9 4.9(3) . . . . ?
C4 C5 C8 C9 -174.66(17) . . . . ?
C6 C5 C8 N1 -175.24(16) . . . . ?
C4 C5 C8 N1 5.2(2) . . . . ?
N1 C8 C9 N2 0.44(18) . . . . ?
C5 C8 C9 N2 -179.71(15) . . . . ?
N1 C10 C11 N3 0.3(2) . . . . ?
N2 C10 C11 N3 -179.35(15) . . . . ?
N1 C10 C11 C12 179.95(16) . . . . ?
N2 C10 C11 C12 0.3(2) . . . . ?
N3 C11 C12 C13 179.03(16) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
N3 C11 C12 C23 -0.9(2) . . . . ?
C10 C11 C12 C23 179.49(14) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C23 C12 C13 C14 -179.88(15) . . . . ?
C11 C12 C13 C15 -177.40(14) . . . . ?
C23 C12 C13 C15 2.6(2) . . . . ?
C12 C13 C14 N2 0.5(2) . . . . ?
C15 C13 C14 N2 178.30(13) . . . . ?
C14 C13 C15 C16 -106.48(16) . . . . ?
C12 C13 C15 C16 71.2(2) . . . . ?
C13 C15 C16 C21 35.0(2) . . . . ?
C13 C15 C16 C17 -147.53(15) . . . . ?
C21 C16 C17 C18 0.9(2) . . . . ?
C15 C16 C17 C18 -176.69(14) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C17 C18 C19 O3 179.11(14) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
O3 C19 C20 C21 -178.56(14) . . . . ?
C18 C19 C20 C21 1.2(2) . . . . ?
C17 C16 C21 C20 -0.3(2) . . . . ?
C15 C16 C21 C20 177.21(13) . . . . ?
C19 C20 C21 C16 -0.7(2) . . . . ?
C11 C12 C23 O1 7.9(3) . . . . ?
C13 C12 C23 O1 -172.11(17) . . . . ?
C11 C12 C23 O2 -172.82(14) . . . . ?
C13 C12 C23 O2 7.2(2) . . . . ?
N2 C10 N1 C8 -0.04(17) . . . . ?
C11 C10 N1 C8 -179.74(15) . . . . ?
C9 C8 N1 C10 -0.25(18) . . . . ?
C5 C8 N1 C10 179.89(14) . . . . ?
N1 C10 N2 C9 0.31(18) . . . . ?
C11 C10 N2 C9 -179.96(14) . . . . ?
N1 C10 N2 C14 -179.31(14) . . . . ?
C11 C10 N2 C14 0.4(2) . . . . ?
C8 C9 N2 C10 -0.44(17) . . . . ?
C8 C9 N2 C14 179.12(15) . . . . ?
C13 C14 N2 C10 -0.8(2) . . . . ?
C13 C14 N2 C9 179.65(16) . . . . ?
O1 C23 O2 C24 3.3(3) . . . . ?
C12 C23 O2 C24 -176.00(15) . . . . ?
C18 C19 O3 C22 -178.00(15) . . . . ?
C20 C19 O3 C22 1.8(2) . . . . ?

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 H1N O1 0.886(15) 1.961(18) 2.621(2) 130.1(17) . yes

_refine_diff_density_max         0.140
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.037

