# 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. 
# 
#######################################################################

data_wyas10
_database_code_depnum_ccdc_archive 'CCDC 2429901'
loop_
_audit_author_name
_audit_author_address
'Alstoscholarisine M'
;Yunnan University
China
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_chemical_name_systematic        'Alstoscholarisine M'
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H26 N2 O5'
_chemical_formula_sum            'C21 H26 N2 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         386.44
_chemical_absolute_configuration ad

_chemical_melting_point          182-184

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

_cell_length_a                   9.6537(4)
_cell_length_b                   12.6770(5)
_cell_length_c                   16.3750(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2003.97(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.6984
_cell_measurement_theta_max      72.3944
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.320
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824

_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.80

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            17575
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_theta_min         5.32
_diffrn_reflns_theta_max         72.39
_diffrn_reflns_theta_full        72.39
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             3930
_reflns_number_gt                3880
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0996
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_refine_ls_number_reflns         3930
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1647 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.13996(12) 0.47814(10) 0.26903(7) 0.0201(3) Uani d . . . 1 . .
O O2 -0.00181(12) 0.33790(10) 0.28742(7) 0.0178(3) Uani d . . . 1 . .
O O3 0.86353(11) 0.20909(10) 0.39681(7) 0.0164(3) Uani d . . . 1 . .
H H25 0.910(2) 0.253(2) 0.3811(10) 0.025 Uiso calc U . R 1 . .
O O4 0.59878(14) 0.05000(9) 0.43857(7) 0.0216(3) Uani d . . . 1 . .
O O5 0.59775(13) 0.17659(10) 0.53335(7) 0.0188(3) Uani d . . . 1 . .
N N1 0.52764(14) 0.37894(11) 0.47623(8) 0.0151(3) Uani d . . . 1 . .
H H26 0.463454 0.342705 0.502098 0.018 Uiso calc U . R 1 . .
N N2 0.23349(13) 0.31927(11) 0.28682(8) 0.0155(3) Uani d . . . 1 . .
C C1 0.5596(2) 0.65496(15) 0.54816(11) 0.0269(4) Uani d . . . 1 . .
H H1 0.526418 0.70459 0.586989 0.032 Uiso calc U . R 1 . .
C C2 0.5031(2) 0.55416(14) 0.54674(10) 0.0227(4) Uani d . . . 1 . .
H H11 0.431196 0.533913 0.583119 0.027 Uiso calc U . R 1 . .
C C3 0.55756(17) 0.48365(13) 0.48886(9) 0.0168(3) Uani d . . . 1 . .
C C4 0.61441(15) 0.33966(12) 0.41644(9) 0.0130(3) Uani d . . . 1 . .
C C5 0.61118(15) 0.22610(12) 0.38907(9) 0.0110(3) Uani d . . . 1 . .
C C6 0.48776(15) 0.20023(12) 0.32926(8) 0.0118(3) Uani d . . . 1 . .
H H15 0.508015 0.13037 0.303544 0.014 Uiso calc U . R 1 . .
C C7 0.34742(16) 0.19022(12) 0.37388(9) 0.0143(3) Uani d . . . 1 . .
H H23 0.338793 0.118897 0.397981 0.017 Uiso calc U . R 1 . .
H H22 0.342524 0.242523 0.418686 0.017 Uiso calc U . R 1 . .
C C8 0.22923(16) 0.20908(13) 0.31379(9) 0.0144(3) Uani d . . . 1 . .
H H5 0.239041 0.161502 0.2662 0.017 Uiso calc U . R 1 . .
H H24 0.139342 0.194078 0.34048 0.017 Uiso calc U . R 1 . .
C C9 0.11545(16) 0.37478(14) 0.28203(9) 0.0156(3) Uani d . . . 1 . .
C C10 0.01626(17) 0.54188(15) 0.26476(11) 0.0226(4) Uani d . . . 1 . .
H H2 -0.042305 0.516983 0.219839 0.034 Uiso calc U . R 1 . .
H H3 0.041861 0.615664 0.255236 0.034 Uiso calc U . R 1 . .
H H4 -0.034759 0.536254 0.316322 0.034 Uiso calc U . R 1 . .
C C11 0.74733(15) 0.19861(12) 0.34418(9) 0.0130(3) Uani d . . . 1 . .
H H7 0.742366 0.125252 0.323659 0.016 Uiso calc U . R 1 . .
H H6 0.758786 0.246055 0.296637 0.016 Uiso calc U . R 1 . .
C C12 0.60187(15) 0.15154(13) 0.46292(9) 0.0131(3) Uani d . . . 1 . .
C C13 0.5812(3) -0.02445(15) 0.50437(12) 0.0316(5) Uani d . . . 1 . .
H H9 0.662201 -0.021891 0.540355 0.047 Uiso calc U . R 1 . .
H H10 0.571426 -0.095696 0.481852 0.047 Uiso calc U . R 1 . .
H H8 0.497884 -0.006362 0.535596 0.047 Uiso calc U . R 1 . .
C C14 0.66289(16) 0.51282(13) 0.43331(10) 0.0171(3) Uani d . . . 1 . .
C C15 0.71525(19) 0.61621(14) 0.43544(11) 0.0220(4) Uani d . . . 1 . .
H H13 0.784182 0.638407 0.397774 0.026 Uiso calc U . R 1 . .
C C16 0.6639(2) 0.68503(14) 0.49385(13) 0.0270(4) Uani d . . . 1 . .
H H12 0.700581 0.754445 0.497007 0.032 Uiso calc U . R 1 . .
C C17 0.69607(16) 0.42009(13) 0.38719(9) 0.0152(3) Uani d . . . 1 . .
H H14 0.762168 0.41513 0.344385 0.018 Uiso calc U . R 1 . .
C C18 0.47463(14) 0.28030(13) 0.26087(9) 0.0141(3) Uani d . . . 1 . .
C C19 0.53344(16) 0.27219(14) 0.18737(9) 0.0176(3) Uani d . . . 1 . .
H H19 0.513906 0.327709 0.150146 0.021 Uiso calc U . R 1 . .
C C20 0.62644(18) 0.18650(15) 0.15618(10) 0.0222(4) Uani d . . . 1 . .
H H17 0.72151 0.21314 0.152275 0.033 Uiso calc U . R 1 . .
H H18 0.594832 0.163912 0.102061 0.033 Uiso calc U . R 1 . .
H H16 0.623792 0.126415 0.193805 0.033 Uiso calc U . R 1 . .
C C21 0.37189(16) 0.36790(13) 0.27708(9) 0.0153(3) Uani d . . . 1 . .
H H20 0.39775 0.406615 0.327321 0.018 Uiso calc U . R 1 . .
H H21 0.371149 0.418295 0.230897 0.018 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C9 . 1.348(2) ?
O1 C10 . 1.4435(19) ?
O2 C9 . 1.228(2) ?
O3 C11 . 1.4208(18) ?
O3 H25 . 0.76(3) ?
O4 C12 . 1.348(2) ?
O4 C13 . 1.442(2) ?
O5 C12 . 1.197(2) ?
N1 C3 . 1.374(2) ?
N1 C4 . 1.381(2) ?
N1 H26 . 0.88 ?
N2 C9 . 1.342(2) ?
N2 C8 . 1.466(2) ?
N2 C21 . 1.480(2) ?
C1 C2 . 1.389(3) ?
C1 C16 . 1.397(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.405(2) ?
C2 H11 . 0.95 ?
C3 C14 . 1.414(2) ?
C4 C17 . 1.375(2) ?
C4 C5 . 1.508(2) ?
C5 C12 . 1.537(2) ?
C5 C11 . 1.5457(19) ?
C5 C6 . 1.5768(19) ?
C6 C18 . 1.517(2) ?
C6 C7 . 1.5445(19) ?
C6 H15 . 1.0 ?
C7 C8 . 1.525(2) ?
C7 H23 . 0.99 ?
C7 H22 . 0.99 ?
C8 H5 . 0.99 ?
C8 H24 . 0.99 ?
C10 H2 . 0.98 ?
C10 H3 . 0.98 ?
C10 H4 . 0.98 ?
C11 H7 . 0.99 ?
C11 H6 . 0.99 ?
C13 H9 . 0.98 ?
C13 H10 . 0.98 ?
C13 H8 . 0.98 ?
C14 C15 . 1.405(2) ?
C14 C17 . 1.433(2) ?
C15 C16 . 1.386(3) ?
C15 H13 . 0.95 ?
C16 H12 . 0.95 ?
C17 H14 . 0.95 ?
C18 C19 . 1.335(2) ?
C18 C21 . 1.512(2) ?
C19 C20 . 1.499(2) ?
C19 H19 . 0.95 ?
C20 H17 . 0.98 ?
C20 H18 . 0.98 ?
C20 H16 . 0.98 ?
C21 H20 . 0.99 ?
C21 H21 . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 O1 C10 . . 113.98(13) ?
C11 O3 H25 . . 109.5 ?
C12 O4 C13 . . 113.99(13) ?
C3 N1 C4 . . 109.12(14) ?
C3 N1 H26 . . 125.4 ?
C4 N1 H26 . . 125.4 ?
C9 N2 C8 . . 119.58(13) ?
C9 N2 C21 . . 122.82(14) ?
C8 N2 C21 . . 117.05(12) ?
C2 C1 C16 . . 121.55(16) ?
C2 C1 H1 . . 119.2 ?
C16 C1 H1 . . 119.2 ?
C1 C2 C3 . . 116.72(17) ?
C1 C2 H11 . . 121.6 ?
C3 C2 H11 . . 121.6 ?
N1 C3 C2 . . 129.61(16) ?
N1 C3 C14 . . 107.88(14) ?
C2 C3 C14 . . 122.47(16) ?
C17 C4 N1 . . 109.10(14) ?
C17 C4 C5 . . 128.04(14) ?
N1 C4 C5 . . 122.84(13) ?
C4 C5 C12 . . 110.75(12) ?
C4 C5 C11 . . 109.82(12) ?
C12 C5 C11 . . 106.57(12) ?
C4 C5 C6 . . 113.49(12) ?
C12 C5 C6 . . 108.45(12) ?
C11 C5 C6 . . 107.47(11) ?
C18 C6 C7 . . 109.33(12) ?
C18 C6 C5 . . 112.49(12) ?
C7 C6 C5 . . 112.71(11) ?
C18 C6 H15 . . 107.3 ?
C7 C6 H15 . . 107.3 ?
C5 C6 H15 . . 107.3 ?
C8 C7 C6 . . 109.76(12) ?
C8 C7 H23 . . 109.7 ?
C6 C7 H23 . . 109.7 ?
C8 C7 H22 . . 109.7 ?
C6 C7 H22 . . 109.7 ?
H23 C7 H22 . . 108.2 ?
N2 C8 C7 . . 108.83(12) ?
N2 C8 H5 . . 109.9 ?
C7 C8 H5 . . 109.9 ?
N2 C8 H24 . . 109.9 ?
C7 C8 H24 . . 109.9 ?
H5 C8 H24 . . 108.3 ?
O2 C9 N2 . . 125.38(16) ?
O2 C9 O1 . . 122.90(15) ?
N2 C9 O1 . . 111.71(14) ?
O1 C10 H2 . . 109.5 ?
O1 C10 H3 . . 109.5 ?
H2 C10 H3 . . 109.5 ?
O1 C10 H4 . . 109.5 ?
H2 C10 H4 . . 109.5 ?
H3 C10 H4 . . 109.5 ?
O3 C11 C5 . . 111.21(12) ?
O3 C11 H7 . . 109.4 ?
C5 C11 H7 . . 109.4 ?
O3 C11 H6 . . 109.4 ?
C5 C11 H6 . . 109.4 ?
H7 C11 H6 . . 108.0 ?
O5 C12 O4 . . 122.53(14) ?
O5 C12 C5 . . 126.63(15) ?
O4 C12 C5 . . 110.84(12) ?
O4 C13 H9 . . 109.5 ?
O4 C13 H10 . . 109.5 ?
H9 C13 H10 . . 109.5 ?
O4 C13 H8 . . 109.5 ?
H9 C13 H8 . . 109.5 ?
H10 C13 H8 . . 109.5 ?
C15 C14 C3 . . 119.13(15) ?
C15 C14 C17 . . 134.24(16) ?
C3 C14 C17 . . 106.57(15) ?
C16 C15 C14 . . 118.39(17) ?
C16 C15 H13 . . 120.8 ?
C14 C15 H13 . . 120.8 ?
C15 C16 C1 . . 121.70(17) ?
C15 C16 H12 . . 119.2 ?
C1 C16 H12 . . 119.2 ?
C4 C17 C14 . . 107.25(14) ?
C4 C17 H14 . . 126.4 ?
C14 C17 H14 . . 126.4 ?
C19 C18 C21 . . 119.59(14) ?
C19 C18 C6 . . 125.36(15) ?
C21 C18 C6 . . 114.62(12) ?
C18 C19 C20 . . 128.16(15) ?
C18 C19 H19 . . 115.9 ?
C20 C19 H19 . . 115.9 ?
C19 C20 H17 . . 109.5 ?
C19 C20 H18 . . 109.5 ?
H17 C20 H18 . . 109.5 ?
C19 C20 H16 . . 109.5 ?
H17 C20 H16 . . 109.5 ?
H18 C20 H16 . . 109.5 ?
N2 C21 C18 . . 107.76(13) ?
N2 C21 H20 . . 110.2 ?
C18 C21 H20 . . 110.2 ?
N2 C21 H21 . . 110.2 ?
C18 C21 H21 . . 110.2 ?
H20 C21 H21 . . 108.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 C1 C2 C3 . . . . 0.9(3) ?
C4 N1 C3 C2 . . . . -175.47(16) ?
C4 N1 C3 C14 . . . . 2.24(16) ?
C1 C2 C3 N1 . . . . 176.33(16) ?
C1 C2 C3 C14 . . . . -1.1(2) ?
C3 N1 C4 C17 . . . . -3.03(17) ?
C3 N1 C4 C5 . . . . 178.57(13) ?
C17 C4 C5 C12 . . . . 137.74(15) ?
N1 C4 C5 C12 . . . . -44.18(18) ?
C17 C4 C5 C11 . . . . 20.3(2) ?
N1 C4 C5 C11 . . . . -161.62(13) ?
C17 C4 C5 C6 . . . . -100.00(18) ?
N1 C4 C5 C6 . . . . 78.07(17) ?
C4 C5 C6 C18 . . . . 47.71(16) ?
C12 C5 C6 C18 . . . . 171.23(12) ?
C11 C5 C6 C18 . . . . -73.92(15) ?
C4 C5 C6 C7 . . . . -76.47(16) ?
C12 C5 C6 C7 . . . . 47.06(17) ?
C11 C5 C6 C7 . . . . 161.91(12) ?
C18 C6 C7 C8 . . . . 31.71(17) ?
C5 C6 C7 C8 . . . . 157.60(13) ?
C9 N2 C8 C7 . . . . -136.38(14) ?
C21 N2 C8 C7 . . . . 35.39(18) ?
C6 C7 C8 N2 . . . . -66.54(16) ?
C8 N2 C9 O2 . . . . -10.8(2) ?
C21 N2 C9 O2 . . . . 177.90(14) ?
C8 N2 C9 O1 . . . . 170.15(12) ?
C21 N2 C9 O1 . . . . -1.1(2) ?
C10 O1 C9 O2 . . . . 2.0(2) ?
C10 O1 C9 N2 . . . . -178.99(13) ?
C4 C5 C11 O3 . . . . 62.24(16) ?
C12 C5 C11 O3 . . . . -57.77(16) ?
C6 C5 C11 O3 . . . . -173.86(12) ?
C13 O4 C12 O5 . . . . 3.8(2) ?
C13 O4 C12 C5 . . . . -176.26(14) ?
C4 C5 C12 O5 . . . . -0.1(2) ?
C11 C5 C12 O5 . . . . 119.28(17) ?
C6 C5 C12 O5 . . . . -125.28(16) ?
C4 C5 C12 O4 . . . . 179.91(11) ?
C11 C5 C12 O4 . . . . -60.68(15) ?
C6 C5 C12 O4 . . . . 54.75(16) ?
N1 C3 C14 C15 . . . . -178.18(14) ?
C2 C3 C14 C15 . . . . -0.3(2) ?
N1 C3 C14 C17 . . . . -0.65(17) ?
C2 C3 C14 C17 . . . . 177.26(14) ?
C3 C14 C15 C16 . . . . 1.8(2) ?
C17 C14 C15 C16 . . . . -174.91(17) ?
C14 C15 C16 C1 . . . . -2.0(3) ?
C2 C1 C16 C15 . . . . 0.6(3) ?
N1 C4 C17 C14 . . . . 2.56(17) ?
C5 C4 C17 C14 . . . . -179.15(13) ?
C15 C14 C17 C4 . . . . 175.82(17) ?
C3 C14 C17 C4 . . . . -1.17(18) ?
C7 C6 C18 C19 . . . . -141.45(15) ?
C5 C6 C18 C19 . . . . 92.53(18) ?
C7 C6 C18 C21 . . . . 30.94(17) ?
C5 C6 C18 C21 . . . . -95.09(15) ?
C21 C18 C19 C20 . . . . -173.69(16) ?
C6 C18 C19 C20 . . . . -1.6(3) ?
C9 N2 C21 C18 . . . . -163.29(14) ?
C8 N2 C21 C18 . . . . 25.23(17) ?
C19 C18 C21 N2 . . . . 111.12(16) ?
C6 C18 C21 N2 . . . . -61.74(16) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H25 O2 1_655 0.76 2.06 2.7504(16) 151.5 ?
O3 H25 O5 2_556 0.76 2.46 2.9190(17) 120.8 ?
N1 H26 O3 2_456 0.88 2.03 2.8421(18) 153.9 ?
C7 H22 N1 . 0.99 2.66 3.400(2) 131.8 ?
C11 H7 O1 3_645 0.99 2.66 3.5259(19) 146.3 ?
C11 H6 O2 1_655 0.99 2.59 3.1379(19) 114.7 ?
C17 H14 O2 1_655 0.95 2.65 3.502(2) 149.5 ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
