# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_wasa29
_database_code_depnum_ccdc_archive 'CCDC 2203853'
loop_
_audit_author_name
_audit_author_address
'Binyuan Hu'
;Yunnan University
China
;
_audit_update_record             
;
2022-08-28 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H22 N2 O4'
_chemical_formula_sum            'C20 H22 N2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         354.39
_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                   8.9449(2)
_cell_length_b                   13.8365(4)
_cell_length_c                   13.8542(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1714.68(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9178
_cell_measurement_theta_min      3.1940
_cell_measurement_theta_max      72.4619
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.380
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752

_exptl_absorpt_coefficient_mu    0.787
_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  0.56
_exptl_absorpt_correction_T_max  0.75

_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            30048
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_theta_min         5.89
_diffrn_reflns_theta_max         72.45
_diffrn_reflns_theta_full        72.45
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             3373
_reflns_number_gt                3355
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0815
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_number_reflns         3373
_refine_ls_number_parameters     237
_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)+(0.0477P)²+0.4828P] 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         0.340
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1414 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    '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 0.42475(15) 0.61841(10) 0.33446(9) 0.0210(3) Uani d . . . 1 . .
O O2 0.60785(15) 0.67097(9) 0.44127(9) 0.0184(3) Uani d . . . 1 . .
O O3 0.26900(15) 0.51553(10) 0.65072(10) 0.0213(3) Uani d . . . 1 . .
O O4 0.38636(17) 0.37842(10) 0.63237(10) 0.0233(3) Uani d . . . 1 . .
N N1 0.46521(17) 0.72788(11) 0.61012(11) 0.0173(3) Uani d . . . 1 . .
N N2 0.82972(18) 0.62781(12) 0.52687(11) 0.0180(3) Uani d . . . 1 . .
H H9 0.89566 0.674795 0.531325 0.022 Uiso calc U . R 1 . .
C C1 0.1831(2) 0.61173(16) 0.78131(15) 0.0262(4) Uani d . . . 1 . .
H H1 0.082548 0.584703 0.773532 0.039 Uiso calc U . R 1 . .
H H17 0.175868 0.677057 0.80825 0.039 Uiso calc U . R 1 . .
H H16 0.241143 0.570705 0.825133 0.039 Uiso calc U . R 1 . .
C C2 0.2603(2) 0.61598(14) 0.68352(14) 0.0196(4) Uani d . . . 1 . .
H H18 0.195701 0.653123 0.637773 0.024 Uiso calc U . R 1 . .
C C3 0.4093(2) 0.66493(14) 0.69031(12) 0.0176(4) Uani d . . . 1 . .
C C4 0.5390(2) 0.60410(13) 0.72476(12) 0.0175(4) Uani d . . . 1 . .
H H19 0.528464 0.585479 0.794176 0.021 Uiso calc U . R 1 . .
C C5 0.5458(2) 0.51522(13) 0.65803(12) 0.0161(4) Uani d . . . 1 . .
H H20 0.616661 0.468244 0.68826 0.019 Uiso calc U . R 1 . .
C C6 0.6046(2) 0.53542(12) 0.55183(12) 0.0154(4) Uani d . . . 1 . .
C C7 0.7390(2) 0.47280(14) 0.52899(12) 0.0173(4) Uani d . . . 1 . .
C C8 0.7490(2) 0.37316(14) 0.52232(14) 0.0216(4) Uani d . . . 1 . .
H H10 0.663141 0.33399 0.532318 0.026 Uiso calc U . R 1 . .
C C9 0.8868(3) 0.33097(15) 0.50071(14) 0.0253(4) Uani d . . . 1 . .
H H11 0.895101 0.262735 0.495369 0.03 Uiso calc U . R 1 . .
C C10 1.0118(2) 0.38908(16) 0.48702(14) 0.0250(4) Uani d . . . 1 . .
H H2 1.105481 0.359692 0.473663 0.03 Uiso calc U . R 1 . .
C C11 0.4697(2) 0.65609(17) 0.24340(15) 0.0296(5) Uani d . . . 1 . .
H H4 0.513548 0.720388 0.252363 0.044 Uiso calc U . R 1 . .
H H3 0.382571 0.66086 0.200813 0.044 Uiso calc U . R 1 . .
H H5 0.544082 0.61298 0.214317 0.044 Uiso calc U . R 1 . .
C C12 0.5422(2) 0.58924(13) 0.39301(13) 0.0178(4) Uani d . . . 1 . .
H H13 0.61926 0.553807 0.354483 0.021 Uiso calc U . R 1 . .
C C13 0.4839(2) 0.52665(14) 0.47357(13) 0.0179(4) Uani d . . . 1 . .
H H22 0.472546 0.458789 0.452162 0.021 Uiso calc U . R 1 . .
H H21 0.386332 0.550591 0.497296 0.021 Uiso calc U . R 1 . .
C C14 0.6307(2) 0.71430(13) 0.61010(14) 0.0170(4) Uani d . . . 1 . .
H H8 0.684036 0.776839 0.599088 0.02 Uiso calc U . R 1 . .
C C15 0.6738(2) 0.66930(14) 0.70778(14) 0.0188(4) Uani d . . . 1 . .
H H7 0.767708 0.63173 0.703322 0.023 Uiso calc U . R 1 . .
H H6 0.683581 0.718927 0.758866 0.023 Uiso calc U . R 1 . .
C C16 0.6694(2) 0.64033(13) 0.53244(13) 0.0155(4) Uani d . . . 1 . .
C C17 0.8646(2) 0.53068(14) 0.51345(12) 0.0175(4) Uani d . . . 1 . .
C C18 1.0026(2) 0.48966(15) 0.49247(13) 0.0216(4) Uani d . . . 1 . .
H H12 1.088306 0.528908 0.482128 0.026 Uiso calc U . R 1 . .
C C19 0.4120(2) 0.77116(14) 0.70216(14) 0.0220(4) Uani d . . . 1 . .
H H15 0.487883 0.798922 0.746174 0.026 Uiso calc U . R 1 . .
H H14 0.315109 0.805738 0.701341 0.026 Uiso calc U . R 1 . .
C C20 0.3956(2) 0.46403(13) 0.64856(13) 0.0179(4) Uani d . . . 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 C12 . 1.388(2) ?
O1 C11 . 1.423(2) ?
O2 C12 . 1.439(2) ?
O2 C16 . 1.442(2) ?
O3 C20 . 1.339(2) ?
O3 C2 . 1.464(2) ?
O4 C20 . 1.208(2) ?
N1 C19 . 1.487(2) ?
N1 C14 . 1.492(2) ?
N1 C3 . 1.498(2) ?
N2 C17 . 1.392(2) ?
N2 C16 . 1.446(2) ?
N2 H9 . 0.88 ?
C1 C2 . 1.522(3) ?
C1 H1 . 0.98 ?
C1 H17 . 0.98 ?
C1 H16 . 0.98 ?
C2 C3 . 1.498(3) ?
C2 H18 . 1.0 ?
C3 C19 . 1.479(3) ?
C3 C4 . 1.510(3) ?
C4 C15 . 1.524(3) ?
C4 C5 . 1.540(2) ?
C4 H19 . 1.0 ?
C5 C20 . 1.524(3) ?
C5 C6 . 1.587(2) ?
C5 H20 . 1.0 ?
C6 C7 . 1.515(3) ?
C6 C13 . 1.534(2) ?
C6 C16 . 1.586(2) ?
C7 C8 . 1.385(3) ?
C7 C17 . 1.397(3) ?
C8 C9 . 1.396(3) ?
C8 H10 . 0.95 ?
C9 C10 . 1.390(3) ?
C9 H11 . 0.95 ?
C10 C18 . 1.396(3) ?
C10 H2 . 0.95 ?
C11 H4 . 0.98 ?
C11 H3 . 0.98 ?
C11 H5 . 0.98 ?
C12 C13 . 1.506(2) ?
C12 H13 . 1.0 ?
C13 H22 . 0.99 ?
C13 H21 . 0.99 ?
C14 C16 . 1.525(3) ?
C14 C15 . 1.539(3) ?
C14 H8 . 1.0 ?
C15 H7 . 0.99 ?
C15 H6 . 0.99 ?
C17 C18 . 1.390(3) ?
C18 H12 . 0.95 ?
C19 H15 . 0.99 ?
C19 H14 . 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
C12 O1 C11 . . 114.25(15) ?
C12 O2 C16 . . 109.37(13) ?
C20 O3 C2 . . 123.85(15) ?
C19 N1 C14 . . 111.62(15) ?
C19 N1 C3 . . 59.42(12) ?
C14 N1 C3 . . 104.94(14) ?
C17 N2 C16 . . 110.18(15) ?
C17 N2 H9 . . 124.9 ?
C16 N2 H9 . . 124.9 ?
C2 C1 H1 . . 109.5 ?
C2 C1 H17 . . 109.5 ?
H1 C1 H17 . . 109.5 ?
C2 C1 H16 . . 109.5 ?
H1 C1 H16 . . 109.5 ?
H17 C1 H16 . . 109.5 ?
O3 C2 C3 . . 113.67(15) ?
O3 C2 C1 . . 105.29(15) ?
C3 C2 C1 . . 111.43(16) ?
O3 C2 H18 . . 108.8 ?
C3 C2 H18 . . 108.8 ?
C1 C2 H18 . . 108.8 ?
C19 C3 N1 . . 59.93(12) ?
C19 C3 C2 . . 118.06(17) ?
N1 C3 C2 . . 120.88(15) ?
C19 C3 C4 . . 120.42(17) ?
N1 C3 C4 . . 107.60(15) ?
C2 C3 C4 . . 116.81(16) ?
C3 C4 C15 . . 103.23(14) ?
C3 C4 C5 . . 106.60(14) ?
C15 C4 C5 . . 110.41(15) ?
C3 C4 H19 . . 112.0 ?
C15 C4 H19 . . 112.0 ?
C5 C4 H19 . . 112.0 ?
C20 C5 C4 . . 112.83(15) ?
C20 C5 C6 . . 107.10(14) ?
C4 C5 C6 . . 115.41(14) ?
C20 C5 H20 . . 107.0 ?
C4 C5 H20 . . 107.0 ?
C6 C5 H20 . . 107.0 ?
C7 C6 C13 . . 111.42(15) ?
C7 C6 C16 . . 101.41(14) ?
C13 C6 C16 . . 102.11(13) ?
C7 C6 C5 . . 110.84(14) ?
C13 C6 C5 . . 114.08(14) ?
C16 C6 C5 . . 116.06(14) ?
C8 C7 C17 . . 120.58(18) ?
C8 C7 C6 . . 129.38(18) ?
C17 C7 C6 . . 110.04(15) ?
C7 C8 C9 . . 119.18(19) ?
C7 C8 H10 . . 120.4 ?
C9 C8 H10 . . 120.4 ?
C10 C9 C8 . . 119.83(18) ?
C10 C9 H11 . . 120.1 ?
C8 C9 H11 . . 120.1 ?
C9 C10 C18 . . 121.49(19) ?
C9 C10 H2 . . 119.3 ?
C18 C10 H2 . . 119.3 ?
O1 C11 H4 . . 109.5 ?
O1 C11 H3 . . 109.5 ?
H4 C11 H3 . . 109.5 ?
O1 C11 H5 . . 109.5 ?
H4 C11 H5 . . 109.5 ?
H3 C11 H5 . . 109.5 ?
O1 C12 O2 . . 110.61(15) ?
O1 C12 C13 . . 109.78(15) ?
O2 C12 C13 . . 104.41(14) ?
O1 C12 H13 . . 110.6 ?
O2 C12 H13 . . 110.6 ?
C13 C12 H13 . . 110.6 ?
C12 C13 C6 . . 103.58(14) ?
C12 C13 H22 . . 111.0 ?
C6 C13 H22 . . 111.0 ?
C12 C13 H21 . . 111.0 ?
C6 C13 H21 . . 111.0 ?
H22 C13 H21 . . 109.0 ?
N1 C14 C16 . . 108.07(15) ?
N1 C14 C15 . . 107.42(16) ?
C16 C14 C15 . . 106.98(15) ?
N1 C14 H8 . . 111.4 ?
C16 C14 H8 . . 111.4 ?
C15 C14 H8 . . 111.4 ?
C4 C15 C14 . . 100.20(14) ?
C4 C15 H7 . . 111.7 ?
C14 C15 H7 . . 111.7 ?
C4 C15 H6 . . 111.7 ?
C14 C15 H6 . . 111.7 ?
H7 C15 H6 . . 109.5 ?
O2 C16 N2 . . 111.54(15) ?
O2 C16 C14 . . 109.51(14) ?
N2 C16 C14 . . 110.08(15) ?
O2 C16 C6 . . 106.14(14) ?
N2 C16 C6 . . 105.19(14) ?
C14 C16 C6 . . 114.31(14) ?
C18 C17 N2 . . 128.42(18) ?
C18 C17 C7 . . 120.86(18) ?
N2 C17 C7 . . 110.65(16) ?
C17 C18 C10 . . 118.05(19) ?
C17 C18 H12 . . 121.0 ?
C10 C18 H12 . . 121.0 ?
C3 C19 N1 . . 60.65(11) ?
C3 C19 H15 . . 117.7 ?
N1 C19 H15 . . 117.7 ?
C3 C19 H14 . . 117.7 ?
N1 C19 H14 . . 117.7 ?
H15 C19 H14 . . 114.8 ?
O4 C20 O3 . . 117.90(17) ?
O4 C20 C5 . . 122.14(17) ?
O3 C20 C5 . . 119.76(15) ?

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
C20 O3 C2 C3 . . . . 15.1(2) ?
C20 O3 C2 C1 . . . . -107.18(19) ?
C14 N1 C3 C19 . . . . 106.57(16) ?
C19 N1 C3 C2 . . . . 106.7(2) ?
C14 N1 C3 C2 . . . . -146.74(17) ?
C19 N1 C3 C4 . . . . -115.48(17) ?
C14 N1 C3 C4 . . . . -8.90(18) ?
O3 C2 C3 C19 . . . . 167.13(15) ?
C1 C2 C3 C19 . . . . -74.1(2) ?
O3 C2 C3 N1 . . . . 97.17(19) ?
C1 C2 C3 N1 . . . . -144.05(17) ?
O3 C2 C3 C4 . . . . -37.0(2) ?
C1 C2 C3 C4 . . . . 81.7(2) ?
C19 C3 C4 C15 . . . . -33.6(2) ?
N1 C3 C4 C15 . . . . 31.40(17) ?
C2 C3 C4 C15 . . . . 171.20(15) ?
C19 C3 C4 C5 . . . . -149.91(16) ?
N1 C3 C4 C5 . . . . -84.95(17) ?
C2 C3 C4 C5 . . . . 54.8(2) ?
C3 C4 C5 C20 . . . . -51.01(19) ?
C15 C4 C5 C20 . . . . -162.46(14) ?
C3 C4 C5 C6 . . . . 72.57(19) ?
C15 C4 C5 C6 . . . . -38.9(2) ?
C20 C5 C6 C7 . . . . -110.37(16) ?
C4 C5 C6 C7 . . . . 123.08(17) ?
C20 C5 C6 C13 . . . . 16.4(2) ?
C4 C5 C6 C13 . . . . -110.19(17) ?
C20 C5 C6 C16 . . . . 134.69(15) ?
C4 C5 C6 C16 . . . . 8.1(2) ?
C13 C6 C7 C8 . . . . -64.3(2) ?
C16 C6 C7 C8 . . . . -172.29(18) ?
C5 C6 C7 C8 . . . . 63.9(2) ?
C13 C6 C7 C17 . . . . 115.54(17) ?
C16 C6 C7 C17 . . . . 7.54(18) ?
C5 C6 C7 C17 . . . . -116.27(16) ?
C17 C7 C8 C9 . . . . 0.6(3) ?
C6 C7 C8 C9 . . . . -179.59(17) ?
C7 C8 C9 C10 . . . . 0.5(3) ?
C8 C9 C10 C18 . . . . -1.3(3) ?
C11 O1 C12 O2 . . . . 80.83(19) ?
C11 O1 C12 C13 . . . . -164.47(16) ?
C16 O2 C12 O1 . . . . 150.73(14) ?
C16 O2 C12 C13 . . . . 32.71(18) ?
O1 C12 C13 C6 . . . . -157.20(15) ?
O2 C12 C13 C6 . . . . -38.61(18) ?
C7 C6 C13 C12 . . . . -78.11(18) ?
C16 C6 C13 C12 . . . . 29.43(17) ?
C5 C6 C13 C12 . . . . 155.45(15) ?
C19 N1 C14 C16 . . . . 160.64(15) ?
C3 N1 C14 C16 . . . . 98.06(17) ?
C19 N1 C14 C15 . . . . 45.5(2) ?
C3 N1 C14 C15 . . . . -17.04(19) ?
C3 C4 C15 C14 . . . . -39.77(17) ?
C5 C4 C15 C14 . . . . 73.84(17) ?
N1 C14 C15 C4 . . . . 35.63(18) ?
C16 C14 C15 C4 . . . . -80.20(16) ?
C12 O2 C16 N2 . . . . 100.75(17) ?
C12 O2 C16 C14 . . . . -137.15(16) ?
C12 O2 C16 C6 . . . . -13.29(18) ?
C17 N2 C16 O2 . . . . -98.29(17) ?
C17 N2 C16 C14 . . . . 139.94(15) ?
C17 N2 C16 C6 . . . . 16.34(19) ?
N1 C14 C16 O2 . . . . 54.58(19) ?
C15 C14 C16 O2 . . . . 169.98(14) ?
N1 C14 C16 N2 . . . . 177.55(15) ?
C15 C14 C16 N2 . . . . -67.05(19) ?
N1 C14 C16 C6 . . . . -64.34(19) ?
C15 C14 C16 C6 . . . . 51.06(19) ?
C7 C6 C16 O2 . . . . 104.34(15) ?
C13 C6 C16 O2 . . . . -10.76(17) ?
C5 C6 C16 O2 . . . . -135.48(15) ?
C7 C6 C16 N2 . . . . -13.99(17) ?
C13 C6 C16 N2 . . . . -129.09(15) ?
C5 C6 C16 N2 . . . . 106.19(17) ?
C7 C6 C16 C14 . . . . -134.84(15) ?
C13 C6 C16 C14 . . . . 110.05(16) ?
C5 C6 C16 C14 . . . . -14.7(2) ?
C16 N2 C17 C18 . . . . 171.09(17) ?
C16 N2 C17 C7 . . . . -12.1(2) ?
C8 C7 C17 C18 . . . . -1.0(3) ?
C6 C7 C17 C18 . . . . 179.15(15) ?
C8 C7 C17 N2 . . . . -178.10(16) ?
C6 C7 C17 N2 . . . . 2.1(2) ?
N2 C17 C18 C10 . . . . 176.79(18) ?
C7 C17 C18 C10 . . . . 0.3(3) ?
C9 C10 C18 C17 . . . . 0.9(3) ?
C2 C3 C19 N1 . . . . -111.31(18) ?
C4 C3 C19 N1 . . . . 93.74(18) ?
C14 N1 C19 C3 . . . . -95.05(16) ?
C2 O3 C20 O4 . . . . 170.40(16) ?
C2 O3 C20 C5 . . . . -14.6(2) ?
C4 C5 C20 O4 . . . . -151.40(17) ?
C6 C5 C20 O4 . . . . 80.5(2) ?
C4 C5 C20 O3 . . . . 33.8(2) ?
C6 C5 C20 O3 . . . . -94.24(18) ?

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
N2 H9 N1 2_566 0.88 2.46 3.010(2) 121.2 ?
C11 H3 O4 4_564 0.98 2.64 3.569(3) 157.9 ?
C13 H21 O3 . 0.99 2.42 3.122(2) 127.4 ?
C19 H15 O4 3_656 0.99 2.30 3.273(2) 165.9 ?



