# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_h15py1
_database_code_depnum_ccdc_archive 'CCDC 2171772'
loop_
_audit_author_name
_audit_author_address
'Li Wang'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-05-10 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C19 H27 N O3'
_chemical_formula_sum            'C19 H27 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         317.41
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_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                   7.0764(2)
_cell_length_b                   10.1862(3)
_cell_length_c                   24.5473(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1769.41(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8243
_cell_measurement_theta_min      3.6012
_cell_measurement_theta_max      72.2174
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688

_exptl_absorpt_coefficient_mu    0.635
_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  0.78
_exptl_absorpt_correction_T_max  0.99

_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 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            17247
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         72.32
_diffrn_reflns_theta_full        72.32
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             3500
_reflns_number_gt                2995
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1076
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.070
_refine_ls_number_reflns         3500
_refine_ls_number_parameters     241
_refine_ls_number_restraints     87
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+0.4656P] 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         0.223
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1105 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(15)

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
C C7 -0.042(2) 0.2421(13) 0.2760(6) 0.024(2) Uani d U P D 0.512(13) A 1
H H7A -0.074703 0.332308 0.264383 0.029 Uiso calc U P R 0.512(13) A 1
H H7AB -0.158691 0.189078 0.27513 0.029 Uiso calc U P R 0.512(13) A 1
C C8 0.0980(15) 0.1848(10) 0.2350(4) 0.0287(19) Uani d U P D 0.512(13) A 1
O O3 0.0872(11) 0.0705(6) 0.2206(3) 0.046(2) Uani d U P D 0.512(13) A 1
C C7A -0.077(2) 0.2748(14) 0.2729(6) 0.025(3) Uani d U P D 0.488(13) A 2
H H7AA -0.202696 0.23179 0.272363 0.03 Uiso calc U P R 0.488(13) A 2
H H7AC -0.09622 0.370427 0.268055 0.03 Uiso calc U P R 0.488(13) A 2
C C8A 0.0428(14) 0.2221(9) 0.2274(4) 0.0262(19) Uani d U P D 0.488(13) A 2
O O3A -0.0143(11) 0.1295(7) 0.1995(2) 0.043(2) Uani d U P D 0.488(13) A 2
O O1 0.6406(3) 0.5035(2) 0.40281(8) 0.0263(4) Uani d . . . 1.0 . .
H H26 0.75017 0.479264 0.411374 0.04 Uiso calc U . R 1.0 . .
O O2 0.0058(2) 0.44215(19) 0.44869(8) 0.0225(4) Uani d . . . 1.0 . .
N N1 0.3663(4) 0.2225(3) 0.17903(11) 0.0357(6) Uani d . . . 1.0 . .
H H27 0.354447 0.146452 0.162334 0.043 Uiso calc U . R 1.0 . .
C C1 0.5361(4) 0.2881(3) 0.37368(12) 0.0285(6) Uani d . . . 1.0 . .
H H10 0.521942 0.321928 0.336526 0.043 Uiso calc U . R 1.0 . .
H H9 0.441188 0.219954 0.380318 0.043 Uiso calc U . R 1.0 . .
H H1 0.662821 0.250739 0.378098 0.043 Uiso calc U . R 1.0 . .
C C2 0.5090(3) 0.3995(3) 0.41417(11) 0.0214(5) Uani d . . . 1.0 . .
C C3 0.3162(4) 0.4674(3) 0.41183(11) 0.0206(5) Uani d . . . 1.0 . .
H H11 0.308553 0.528767 0.380122 0.025 Uiso calc U . R 1.0 . .
C C4 0.1429(3) 0.3756(2) 0.41379(10) 0.0195(5) Uani d . . . 1.0 . .
H H20 0.178558 0.288832 0.429804 0.023 Uiso calc U . R 1.0 . .
C C5 0.0566(4) 0.3571(3) 0.35886(11) 0.0214(5) Uani d . . . 1.0 . .
H H12 0.017518 0.435476 0.34113 0.026 Uiso calc U . R 1.0 . .
C C6 0.0263(4) 0.2470(3) 0.33109(11) 0.0276(6) Uani d . . . 1.0 . .
C C9 0.2393(4) 0.2745(3) 0.21614(12) 0.0302(6) Uani d . . . 1.0 . .
C C10 0.5100(5) 0.3067(4) 0.17266(14) 0.0387(7) Uani d . . . 1.0 . .
H H2 0.616053 0.294159 0.149497 0.046 Uiso calc U . R 1.0 . .
C C11 0.0200(4) 0.6798(3) 0.44003(14) 0.0322(7) Uani d . . . 1.0 . .
H H4 0.062539 0.671567 0.402194 0.048 Uiso calc U . R 1.0 . .
H H5 0.072936 0.759844 0.456039 0.048 Uiso calc U . R 1.0 . .
H H3 -0.118329 0.684284 0.440973 0.048 Uiso calc U . R 1.0 . .
C C12 0.0867(4) 0.5604(3) 0.47265(12) 0.0240(6) Uani d . . . 1.0 . .
C C13 0.3009(4) 0.5420(3) 0.46591(11) 0.0217(5) Uani d . . . 1.0 . .
H H22 0.365958 0.628922 0.463376 0.026 Uiso calc U . R 1.0 . .
C C14 0.4017(4) 0.4523(3) 0.50734(12) 0.0267(6) Uani d . . . 1.0 . .
H H21 0.308024 0.402849 0.529158 0.032 Uiso calc U . R 1.0 . .
H H6 0.480726 0.505176 0.532374 0.032 Uiso calc U . R 1.0 . .
C C15 0.5259(4) 0.3572(3) 0.47394(11) 0.0253(6) Uani d . . . 1.0 . .
H H7 0.659087 0.362402 0.48612 0.03 Uiso calc U . R 1.0 . .
H H8 0.481328 0.265781 0.478543 0.03 Uiso calc U . R 1.0 . .
C C16 0.0649(5) 0.1101(3) 0.35040(15) 0.0381(8) Uani d . . . 1.0 . .
H H15 0.117407 0.11304 0.387323 0.057 Uiso calc U . R 1.0 . .
H H14 0.155686 0.067895 0.325861 0.057 Uiso calc U . R 1.0 . .
H H13 -0.053143 0.059774 0.350656 0.057 Uiso calc U . R 1.0 . .
C C17 0.4786(5) 0.4139(4) 0.20508(17) 0.0511(10) Uani d . . . 1.0 . .
H H18 0.558428 0.488469 0.208283 0.061 Uiso calc U . R 1.0 . .
C C18 0.3075(4) 0.3937(3) 0.23276(14) 0.0329(7) Uani d . . . 1.0 . .
H H17 0.249944 0.451712 0.258143 0.039 Uiso calc U . R 1.0 . .
C C21 0.0151(4) 0.5698(3) 0.53092(13) 0.0354(7) Uani d . . . 1.0 . .
H H25 -0.122724 0.578961 0.530739 0.053 Uiso calc U . R 1.0 . .
H H23 0.071799 0.646332 0.548743 0.053 Uiso calc U . R 1.0 . .
H H24 0.050163 0.490027 0.550847 0.053 Uiso calc U . R 1.0 . .


_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
C7 C6 . 1.436(15) ?
C7 C8 . 1.527(11) ?
C7 H7A . 0.99 ?
C7 H7AB . 0.99 ?
C8 O3 . 1.219(10) ?
C8 C9 . 1.431(9) ?
C7A C8A . 1.504(12) ?
C7A C6 . 1.630(15) ?
C7A H7AA . 0.99 ?
C7A H7AC . 0.99 ?
C8A O3A . 1.234(9) ?
C8A C9 . 1.515(10) ?
O1 C2 . 1.438(3) ?
O1 H26 . 0.84 ?
O2 C12 . 1.458(3) ?
O2 C4 . 1.461(3) ?
N1 C10 . 1.340(5) ?
N1 C9 . 1.385(4) ?
N1 H27 . 0.88 ?
C1 C2 . 1.520(4) ?
C1 H10 . 0.98 ?
C1 H9 . 0.98 ?
C1 H1 . 0.98 ?
C2 C3 . 1.530(3) ?
C2 C15 . 1.534(4) ?
C3 C13 . 1.533(4) ?
C3 C4 . 1.543(3) ?
C3 H11 . 1.0 ?
C4 C5 . 1.492(4) ?
C4 H20 . 1.0 ?
C5 C6 . 1.330(4) ?
C5 H12 . 0.95 ?
C6 C16 . 1.498(5) ?
C9 C18 . 1.369(4) ?
C10 C17 . 1.369(5) ?
C10 H2 . 0.95 ?
C11 C12 . 1.530(4) ?
C11 H4 . 0.98 ?
C11 H5 . 0.98 ?
C11 H3 . 0.98 ?
C12 C21 . 1.521(4) ?
C12 C13 . 1.536(3) ?
C13 C14 . 1.542(4) ?
C13 H22 . 1.0 ?
C14 C15 . 1.544(4) ?
C14 H21 . 0.99 ?
C14 H6 . 0.99 ?
C15 H7 . 0.99 ?
C15 H8 . 0.99 ?
C16 H15 . 0.98 ?
C16 H14 . 0.98 ?
C16 H13 . 0.98 ?
C17 C18 . 1.404(5) ?
C17 H18 . 0.95 ?
C18 H17 . 0.95 ?
C21 H25 . 0.98 ?
C21 H23 . 0.98 ?
C21 H24 . 0.98 ?

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
C6 C7 C8 . . 114.7(9) ?
C6 C7 H7A . . 108.6 ?
C8 C7 H7A . . 108.6 ?
C6 C7 H7AB . . 108.6 ?
C8 C7 H7AB . . 108.6 ?
H7A C7 H7AB . . 107.6 ?
O3 C8 C9 . . 124.1(8) ?
O3 C8 C7 . . 121.0(9) ?
C9 C8 C7 . . 114.9(8) ?
C8A C7A C6 . . 109.6(9) ?
C8A C7A H7AA . . 109.8 ?
C6 C7A H7AA . . 109.8 ?
C8A C7A H7AC . . 109.8 ?
C6 C7A H7AC . . 109.8 ?
H7AA C7A H7AC . . 108.2 ?
O3A C8A C7A . . 120.0(10) ?
O3A C8A C9 . . 118.0(8) ?
C7A C8A C9 . . 121.9(9) ?
C2 O1 H26 . . 109.5 ?
C12 O2 C4 . . 111.04(18) ?
C10 N1 C9 . . 108.9(3) ?
C10 N1 H27 . . 125.5 ?
C9 N1 H27 . . 125.5 ?
C2 C1 H10 . . 109.5 ?
C2 C1 H9 . . 109.5 ?
H10 C1 H9 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H10 C1 H1 . . 109.5 ?
H9 C1 H1 . . 109.5 ?
O1 C2 C1 . . 109.9(2) ?
O1 C2 C3 . . 103.8(2) ?
C1 C2 C3 . . 115.2(2) ?
O1 C2 C15 . . 110.0(2) ?
C1 C2 C15 . . 114.0(2) ?
C3 C2 C15 . . 103.4(2) ?
C2 C3 C13 . . 104.7(2) ?
C2 C3 C4 . . 115.7(2) ?
C13 C3 C4 . . 102.5(2) ?
C2 C3 H11 . . 111.1 ?
C13 C3 H11 . . 111.1 ?
C4 C3 H11 . . 111.1 ?
O2 C4 C5 . . 108.5(2) ?
O2 C4 C3 . . 105.38(19) ?
C5 C4 C3 . . 112.0(2) ?
O2 C4 H20 . . 110.3 ?
C5 C4 H20 . . 110.3 ?
C3 C4 H20 . . 110.3 ?
C6 C5 C4 . . 129.4(3) ?
C6 C5 H12 . . 115.3 ?
C4 C5 H12 . . 115.3 ?
C5 C6 C7 . . 124.4(6) ?
C5 C6 C16 . . 126.4(3) ?
C7 C6 C16 . . 109.1(6) ?
C5 C6 C7A . . 112.0(6) ?
C16 C6 C7A . . 121.4(6) ?
C18 C9 N1 . . 107.9(3) ?
C18 C9 C8 . . 135.8(5) ?
N1 C9 C8 . . 114.9(5) ?
C18 C9 C8A . . 125.6(4) ?
N1 C9 C8A . . 125.5(4) ?
N1 C10 C17 . . 108.6(3) ?
N1 C10 H2 . . 125.7 ?
C17 C10 H2 . . 125.7 ?
C12 C11 H4 . . 109.5 ?
C12 C11 H5 . . 109.5 ?
H4 C11 H5 . . 109.5 ?
C12 C11 H3 . . 109.5 ?
H4 C11 H3 . . 109.5 ?
H5 C11 H3 . . 109.5 ?
O2 C12 C21 . . 107.5(2) ?
O2 C12 C11 . . 108.9(2) ?
C21 C12 C11 . . 109.9(3) ?
O2 C12 C13 . . 104.1(2) ?
C21 C12 C13 . . 116.0(2) ?
C11 C12 C13 . . 110.2(2) ?
C3 C13 C12 . . 102.9(2) ?
C3 C13 C14 . . 104.2(2) ?
C12 C13 C14 . . 117.2(2) ?
C3 C13 H22 . . 110.6 ?
C12 C13 H22 . . 110.6 ?
C14 C13 H22 . . 110.6 ?
C13 C14 C15 . . 106.5(2) ?
C13 C14 H21 . . 110.4 ?
C15 C14 H21 . . 110.4 ?
C13 C14 H6 . . 110.4 ?
C15 C14 H6 . . 110.4 ?
H21 C14 H6 . . 108.6 ?
C2 C15 C14 . . 106.7(2) ?
C2 C15 H7 . . 110.4 ?
C14 C15 H7 . . 110.4 ?
C2 C15 H8 . . 110.4 ?
C14 C15 H8 . . 110.4 ?
H7 C15 H8 . . 108.6 ?
C6 C16 H15 . . 109.5 ?
C6 C16 H14 . . 109.5 ?
H15 C16 H14 . . 109.5 ?
C6 C16 H13 . . 109.5 ?
H15 C16 H13 . . 109.5 ?
H14 C16 H13 . . 109.5 ?
C10 C17 C18 . . 107.8(3) ?
C10 C17 H18 . . 126.1 ?
C18 C17 H18 . . 126.1 ?
C9 C18 C17 . . 106.8(3) ?
C9 C18 H17 . . 126.6 ?
C17 C18 H17 . . 126.6 ?
C12 C21 H25 . . 109.5 ?
C12 C21 H23 . . 109.5 ?
H25 C21 H23 . . 109.5 ?
C12 C21 H24 . . 109.5 ?
H25 C21 H24 . . 109.5 ?
H23 C21 H24 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C7 C8 O3 . . . . 98.1(13) ?
C6 C7 C8 C9 . . . . -81.1(11) ?
C6 C7A C8A O3A . . . . 114.0(12) ?
C6 C7A C8A C9 . . . . -62.5(12) ?
O1 C2 C3 C13 . . . . -77.0(2) ?
C1 C2 C3 C13 . . . . 162.9(2) ?
C15 C2 C3 C13 . . . . 37.9(2) ?
O1 C2 C3 C4 . . . . 171.0(2) ?
C1 C2 C3 C4 . . . . 50.8(3) ?
C15 C2 C3 C4 . . . . -74.2(3) ?
C12 O2 C4 C5 . . . . -125.6(2) ?
C12 O2 C4 C3 . . . . -5.6(3) ?
C2 C3 C4 O2 . . . . 139.9(2) ?
C13 C3 C4 O2 . . . . 26.5(2) ?
C2 C3 C4 C5 . . . . -102.4(3) ?
C13 C3 C4 C5 . . . . 144.2(2) ?
O2 C4 C5 C6 . . . . -121.6(3) ?
C3 C4 C5 C6 . . . . 122.6(3) ?
C4 C5 C6 C7 . . . . -173.6(7) ?
C4 C5 C6 C16 . . . . 3.3(5) ?
C4 C5 C6 C7A . . . . 178.6(6) ?
C8 C7 C6 C5 . . . . 115.3(8) ?
C8 C7 C6 C16 . . . . -62.0(11) ?
C8A C7A C6 C5 . . . . 122.2(8) ?
C8A C7A C6 C16 . . . . -62.2(12) ?
C10 N1 C9 C18 . . . . 0.1(4) ?
C10 N1 C9 C8 . . . . -168.4(5) ?
C10 N1 C9 C8A . . . . 168.8(6) ?
O3 C8 C9 C18 . . . . -163.6(7) ?
C7 C8 C9 C18 . . . . 15.6(12) ?
O3 C8 C9 N1 . . . . 0.6(11) ?
C7 C8 C9 N1 . . . . 179.8(7) ?
O3A C8A C9 C18 . . . . 162.8(6) ?
C7A C8A C9 C18 . . . . -20.5(11) ?
O3A C8A C9 N1 . . . . -3.9(11) ?
C7A C8A C9 N1 . . . . 172.8(7) ?
C9 N1 C10 C17 . . . . -0.2(4) ?
C4 O2 C12 C21 . . . . -141.2(2) ?
C4 O2 C12 C11 . . . . 99.8(2) ?
C4 O2 C12 C13 . . . . -17.7(3) ?
C2 C3 C13 C12 . . . . -158.0(2) ?
C4 C3 C13 C12 . . . . -36.8(3) ?
C2 C3 C13 C14 . . . . -35.1(3) ?
C4 C3 C13 C14 . . . . 86.1(2) ?
O2 C12 C13 C3 . . . . 33.8(3) ?
C21 C12 C13 C3 . . . . 151.6(2) ?
C11 C12 C13 C3 . . . . -82.8(3) ?
O2 C12 C13 C14 . . . . -79.8(3) ?
C21 C12 C13 C14 . . . . 38.0(4) ?
C11 C12 C13 C14 . . . . 163.6(2) ?
C3 C13 C14 C15 . . . . 18.7(3) ?
C12 C13 C14 C15 . . . . 131.6(2) ?
O1 C2 C15 C14 . . . . 84.4(3) ?
C1 C2 C15 C14 . . . . -151.7(2) ?
C3 C2 C15 C14 . . . . -25.9(3) ?
C13 C14 C15 C2 . . . . 4.5(3) ?
N1 C10 C17 C18 . . . . 0.2(5) ?
N1 C9 C18 C17 . . . . 0.0(4) ?
C8 C9 C18 C17 . . . . 165.0(7) ?
C8A C9 C18 C17 . . . . -168.6(6) ?
C10 C17 C18 C9 . . . . -0.1(5) ?

####################################################################### 
# 
# 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_hsxw2
_database_code_depnum_ccdc_archive 'CCDC 2171773'
loop_
_audit_author_name
_audit_author_address
'Li Wang'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-05-10 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C19 H27 N O3'
_chemical_formula_sum            'C19 H27 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         317.41
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_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                   5.8028(2)
_cell_length_b                   13.9976(4)
_cell_length_c                   22.1194(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1796.65(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      3.7370
_cell_measurement_theta_max      72.2751
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688

_exptl_absorpt_coefficient_mu    0.626
_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  0.80
_exptl_absorpt_correction_T_max  0.97

_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 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            17238
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         72.38
_diffrn_reflns_theta_full        72.38
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             3552
_reflns_number_gt                3459
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0760
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_number_reflns         3552
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.3339P] 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         0.210
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1411 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(6)

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    'shelXle (C.B. Huebschle, rev 882)'
_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 0.97540(19) 0.66338(7) 0.34262(5) 0.0141(2) Uani d . . . 1 . .
O O2 0.8302(2) 0.35284(8) 0.34527(5) 0.0223(3) Uani d . . . 1 . .
O O3 0.27209(19) 0.62959(8) 0.24221(5) 0.0155(2) Uani d . . . 1 . .
H H26 0.19026 0.634348 0.27339 0.023 Uiso calc U . R 1 . .
N N1 0.8905(2) 0.16426(10) 0.37899(6) 0.0168(3) Uani d . . . 1 . .
H H27 0.800349 0.170097 0.347214 0.02 Uiso calc U . R 1 . .
C C1 0.4561(3) 0.47780(11) 0.26063(8) 0.0181(3) Uani d . . . 1 . .
H H20 0.339422 0.462563 0.291172 0.027 Uiso calc U . R 1 . .
H H1 0.602295 0.447282 0.271545 0.027 Uiso calc U . R 1 . .
H H19 0.405252 0.454182 0.221114 0.027 Uiso calc U . R 1 . .
C C2 0.4892(3) 0.58539(11) 0.25762(7) 0.0135(3) Uani d . . . 1 . .
C C3 0.5804(3) 0.63221(10) 0.31569(7) 0.0125(3) Uani d . . . 1 . .
H H22 0.458255 0.634896 0.347526 0.015 Uiso calc U . R 1 . .
C C4 0.8051(3) 0.58739(11) 0.34066(7) 0.0132(3) Uani d . . . 1 . .
H H6 0.859209 0.53792 0.311298 0.016 Uiso calc U . R 1 . .
C C5 0.7725(3) 0.53938(11) 0.40228(7) 0.0151(3) Uani d . . . 1 . .
H H8 0.702047 0.585967 0.430424 0.018 Uiso calc U . R 1 . .
H H7 0.663563 0.485453 0.397657 0.018 Uiso calc U . R 1 . .
C C6 0.9937(3) 0.50229(12) 0.42997(7) 0.0166(3) Uani d . . . 1 . .
C C7 1.0715(3) 0.41254(12) 0.42391(7) 0.0177(3) Uani d . . . 1 . .
H H14 1.211808 0.39672 0.443635 0.021 Uiso calc U . R 1 . .
C C8 0.9556(3) 0.33618(12) 0.38887(7) 0.0167(3) Uani d . . . 1 . .
C C9 0.9949(3) 0.23839(11) 0.40890(7) 0.0161(3) Uani d . . . 1 . .
C C10 0.9474(3) 0.08092(12) 0.40589(8) 0.0204(3) Uani d . . . 1 . .
H H2 0.897656 0.019286 0.393539 0.024 Uiso calc U . R 1 . .
C C11 0.7749(3) 0.78908(12) 0.39920(8) 0.0203(3) Uani d . . . 1 . .
H H3 0.655757 0.745239 0.413892 0.031 Uiso calc U . R 1 . .
H H5 0.710386 0.853546 0.395684 0.031 Uiso calc U . R 1 . .
H H4 0.904152 0.789853 0.427714 0.031 Uiso calc U . R 1 . .
C C12 0.8602(3) 0.75560(11) 0.33704(7) 0.0150(3) Uani d . . . 1 . .
C C13 1.1211(3) 0.57209(12) 0.46930(8) 0.0231(4) Uani d . . . 1 . .
H H10 1.259287 0.541411 0.485799 0.035 Uiso calc U . R 1 . .
H H9 1.021083 0.592584 0.502554 0.035 Uiso calc U . R 1 . .
H H11 1.166117 0.627791 0.445192 0.035 Uiso calc U . R 1 . .
C C14 1.1204(3) 0.19962(12) 0.45615(8) 0.0194(3) Uani d . . . 1 . .
H H12 1.210666 0.23399 0.484637 0.023 Uiso calc U . R 1 . .
C C15 1.0898(3) 0.10019(12) 0.45423(8) 0.0225(4) Uani d . . . 1 . .
H H13 1.154935 0.054759 0.481171 0.027 Uiso calc U . R 1 . .
C C16 0.6545(3) 0.73395(10) 0.29591(7) 0.0134(3) Uani d . . . 1 . .
H H15 0.527185 0.780561 0.303521 0.016 Uiso calc U . R 1 . .
C C17 0.7024(3) 0.72552(11) 0.22694(7) 0.0169(3) Uani d . . . 1 . .
H H17 0.597214 0.767602 0.203874 0.02 Uiso calc U . R 1 . .
H H16 0.863335 0.744043 0.217753 0.02 Uiso calc U . R 1 . .
C C18 0.6607(3) 0.62004(11) 0.21029(7) 0.0154(3) Uani d . . . 1 . .
H H21 0.595557 0.614332 0.169089 0.018 Uiso calc U . R 1 . .
H H18 0.805842 0.582994 0.212345 0.018 Uiso calc U . R 1 . .
C C19 1.0385(3) 0.82607(11) 0.31347(8) 0.0181(3) Uani d . . . 1 . .
H H24 1.158344 0.835534 0.344104 0.027 Uiso calc U . R 1 . .
H H25 0.963661 0.887278 0.304685 0.027 Uiso calc U . R 1 . .
H H23 1.108316 0.800775 0.27644 0.027 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 C4 . 1.4525(18) ?
O1 C12 . 1.4589(18) ?
O2 C8 . 1.231(2) ?
O3 C2 . 1.4445(18) ?
O3 H26 . 0.84 ?
N1 C10 . 1.351(2) ?
N1 C9 . 1.372(2) ?
N1 H27 . 0.88 ?
C1 C2 . 1.520(2) ?
C1 H20 . 0.98 ?
C1 H1 . 0.98 ?
C1 H19 . 0.98 ?
C2 C18 . 1.524(2) ?
C2 C3 . 1.536(2) ?
C3 C4 . 1.549(2) ?
C3 C16 . 1.551(2) ?
C3 H22 . 1.0 ?
C4 C5 . 1.531(2) ?
C4 H6 . 1.0 ?
C5 C6 . 1.514(2) ?
C5 H8 . 0.99 ?
C5 H7 . 0.99 ?
C6 C7 . 1.342(2) ?
C6 C13 . 1.503(2) ?
C7 C8 . 1.482(2) ?
C7 H14 . 0.95 ?
C8 C9 . 1.457(2) ?
C9 C14 . 1.385(2) ?
C10 C15 . 1.378(3) ?
C10 H2 . 0.95 ?
C11 C12 . 1.535(2) ?
C11 H3 . 0.98 ?
C11 H5 . 0.98 ?
C11 H4 . 0.98 ?
C12 C19 . 1.522(2) ?
C12 C16 . 1.531(2) ?
C13 H10 . 0.98 ?
C13 H9 . 0.98 ?
C13 H11 . 0.98 ?
C14 C15 . 1.404(2) ?
C14 H12 . 0.95 ?
C15 H13 . 0.95 ?
C16 C17 . 1.555(2) ?
C16 H15 . 1.0 ?
C17 C18 . 1.541(2) ?
C17 H17 . 0.99 ?
C17 H16 . 0.99 ?
C18 H21 . 0.99 ?
C18 H18 . 0.99 ?
C19 H24 . 0.98 ?
C19 H25 . 0.98 ?
C19 H23 . 0.98 ?

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
C4 O1 C12 . . 109.49(12) ?
C2 O3 H26 . . 109.5 ?
C10 N1 C9 . . 109.44(14) ?
C10 N1 H27 . . 125.3 ?
C9 N1 H27 . . 125.3 ?
C2 C1 H20 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H20 C1 H1 . . 109.5 ?
C2 C1 H19 . . 109.5 ?
H20 C1 H19 . . 109.5 ?
H1 C1 H19 . . 109.5 ?
O3 C2 C1 . . 108.93(13) ?
O3 C2 C18 . . 105.74(12) ?
C1 C2 C18 . . 115.36(13) ?
O3 C2 C3 . . 108.37(12) ?
C1 C2 C3 . . 115.45(13) ?
C18 C2 C3 . . 102.34(12) ?
C2 C3 C4 . . 114.55(12) ?
C2 C3 C16 . . 104.57(12) ?
C4 C3 C16 . . 103.84(12) ?
C2 C3 H22 . . 111.1 ?
C4 C3 H22 . . 111.1 ?
C16 C3 H22 . . 111.1 ?
O1 C4 C5 . . 112.27(12) ?
O1 C4 C3 . . 106.66(12) ?
C5 C4 C3 . . 113.03(13) ?
O1 C4 H6 . . 108.2 ?
C5 C4 H6 . . 108.2 ?
C3 C4 H6 . . 108.2 ?
C6 C5 C4 . . 113.95(13) ?
C6 C5 H8 . . 108.8 ?
C4 C5 H8 . . 108.8 ?
C6 C5 H7 . . 108.8 ?
C4 C5 H7 . . 108.8 ?
H8 C5 H7 . . 107.7 ?
C7 C6 C13 . . 120.06(15) ?
C7 C6 C5 . . 124.48(14) ?
C13 C6 C5 . . 115.37(14) ?
C6 C7 C8 . . 125.10(15) ?
C6 C7 H14 . . 117.4 ?
C8 C7 H14 . . 117.4 ?
O2 C8 C9 . . 120.59(15) ?
O2 C8 C7 . . 122.80(15) ?
C9 C8 C7 . . 116.60(14) ?
N1 C9 C14 . . 107.45(14) ?
N1 C9 C8 . . 119.67(14) ?
C14 C9 C8 . . 132.86(15) ?
N1 C10 C15 . . 108.63(15) ?
N1 C10 H2 . . 125.7 ?
C15 C10 H2 . . 125.7 ?
C12 C11 H3 . . 109.5 ?
C12 C11 H5 . . 109.5 ?
H3 C11 H5 . . 109.5 ?
C12 C11 H4 . . 109.5 ?
H3 C11 H4 . . 109.5 ?
H5 C11 H4 . . 109.5 ?
O1 C12 C19 . . 106.91(13) ?
O1 C12 C16 . . 103.44(11) ?
C19 C12 C16 . . 117.05(14) ?
O1 C12 C11 . . 110.01(13) ?
C19 C12 C11 . . 109.16(13) ?
C16 C12 C11 . . 109.98(14) ?
C6 C13 H10 . . 109.5 ?
C6 C13 H9 . . 109.5 ?
H10 C13 H9 . . 109.5 ?
C6 C13 H11 . . 109.5 ?
H10 C13 H11 . . 109.5 ?
H9 C13 H11 . . 109.5 ?
C9 C14 C15 . . 107.40(16) ?
C9 C14 H12 . . 126.3 ?
C15 C14 H12 . . 126.3 ?
C10 C15 C14 . . 107.07(15) ?
C10 C15 H13 . . 126.5 ?
C14 C15 H13 . . 126.5 ?
C12 C16 C3 . . 103.32(12) ?
C12 C16 C17 . . 117.30(13) ?
C3 C16 C17 . . 104.87(12) ?
C12 C16 H15 . . 110.3 ?
C3 C16 H15 . . 110.3 ?
C17 C16 H15 . . 110.3 ?
C18 C17 C16 . . 106.20(12) ?
C18 C17 H17 . . 110.5 ?
C16 C17 H17 . . 110.5 ?
C18 C17 H16 . . 110.5 ?
C16 C17 H16 . . 110.5 ?
H17 C17 H16 . . 108.7 ?
C2 C18 C17 . . 104.10(12) ?
C2 C18 H21 . . 110.9 ?
C17 C18 H21 . . 110.9 ?
C2 C18 H18 . . 110.9 ?
C17 C18 H18 . . 110.9 ?
H21 C18 H18 . . 109.0 ?
C12 C19 H24 . . 109.5 ?
C12 C19 H25 . . 109.5 ?
H24 C19 H25 . . 109.5 ?
C12 C19 H23 . . 109.5 ?
H24 C19 H23 . . 109.5 ?
H25 C19 H23 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 C2 C3 C4 . . . . 175.90(12) ?
C1 C2 C3 C4 . . . . 53.45(19) ?
C18 C2 C3 C4 . . . . -72.68(15) ?
O3 C2 C3 C16 . . . . -71.12(14) ?
C1 C2 C3 C16 . . . . 166.43(14) ?
C18 C2 C3 C16 . . . . 40.30(14) ?
C12 O1 C4 C5 . . . . -108.76(14) ?
C12 O1 C4 C3 . . . . 15.56(15) ?
C2 C3 C4 O1 . . . . 121.29(13) ?
C16 C3 C4 O1 . . . . 7.88(15) ?
C2 C3 C4 C5 . . . . -114.86(14) ?
C16 C3 C4 C5 . . . . 131.73(13) ?
O1 C4 C5 C6 . . . . -54.48(17) ?
C3 C4 C5 C6 . . . . -175.19(12) ?
C4 C5 C6 C7 . . . . -93.87(18) ?
C4 C5 C6 C13 . . . . 89.67(17) ?
C13 C6 C7 C8 . . . . 177.01(16) ?
C5 C6 C7 C8 . . . . 0.7(3) ?
C6 C7 C8 O2 . . . . 27.5(3) ?
C6 C7 C8 C9 . . . . -151.81(16) ?
C10 N1 C9 C14 . . . . -0.23(19) ?
C10 N1 C9 C8 . . . . -178.81(15) ?
O2 C8 C9 N1 . . . . -0.2(2) ?
C7 C8 C9 N1 . . . . 179.14(14) ?
O2 C8 C9 C14 . . . . -178.38(18) ?
C7 C8 C9 C14 . . . . 1.0(3) ?
C9 N1 C10 C15 . . . . 0.3(2) ?
C4 O1 C12 C19 . . . . -156.97(12) ?
C4 O1 C12 C16 . . . . -32.83(15) ?
C4 O1 C12 C11 . . . . 84.62(15) ?
N1 C9 C14 C15 . . . . 0.0(2) ?
C8 C9 C14 C15 . . . . 178.34(17) ?
N1 C10 C15 C14 . . . . -0.3(2) ?
C9 C14 C15 C10 . . . . 0.2(2) ?
O1 C12 C16 C3 . . . . 36.29(14) ?
C19 C12 C16 C3 . . . . 153.53(13) ?
C11 C12 C16 C3 . . . . -81.17(14) ?
O1 C12 C16 C17 . . . . -78.48(15) ?
C19 C12 C16 C17 . . . . 38.77(19) ?
C11 C12 C16 C17 . . . . 164.06(13) ?
C2 C3 C16 C12 . . . . -147.24(12) ?
C4 C3 C16 C12 . . . . -26.83(14) ?
C2 C3 C16 C17 . . . . -23.84(15) ?
C4 C3 C16 C17 . . . . 96.56(13) ?
C12 C16 C17 C18 . . . . 112.47(15) ?
C3 C16 C17 C18 . . . . -1.43(16) ?
O3 C2 C18 C17 . . . . 72.35(14) ?
C1 C2 C18 C17 . . . . -167.21(13) ?
C3 C2 C18 C17 . . . . -41.02(14) ?
C16 C17 C18 C2 . . . . 26.36(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 H26 O1 1_455 0.84 2.02 2.8497(16) 171.6 ?
N1 H27 O3 3_645 0.88 2.10 2.8832(17) 147.8 ?
C1 H1 O2 . 0.98 2.48 3.358(2) 148.8 ?
C5 H7 O2 . 0.99 2.39 2.919(2) 112.6 ?

