# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2128721'
loop_
_audit_author_name
_audit_author_address
'Yuning Gao'
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H23 N3 O7'
_chemical_formula_weight         429.42

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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.5593(7)
_cell_length_b                   15.3247(10)
_cell_length_c                   12.0108(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.874(2)
_cell_angle_gamma                90
_cell_volume                     2127.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8254
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.25

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41905
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3734
_reflns_number_gt                2728
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1823P)²+2.2593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.036(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3734
_refine_ls_number_parameters     281
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.3128
_refine_ls_wR_factor_gt          0.2813
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.040
_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
C12 C 0.0472(3) 0.1376(2) 0.6150(3) 0.0470(8) Uani 1 1 d . U . . .
H12A H 0.0918 0.1826 0.5864 0.056 Uiso 1 1 calc R U . . .
O5 O 0.3899(3) 0.2732(2) 1.0182(2) 0.0720(9) Uani 1 1 d . . . . .
C11 C 0.0707(3) 0.1040(2) 0.7164(3) 0.0510(9) Uani 1 1 d . . . . .
O2 O 0.2375(3) 0.1213(3) 1.1505(3) 0.0888(11) Uani 1 1 d . . . . .
C8 C 0.1549(3) 0.2100(2) 0.9698(2) 0.0408(8) Uani 1 1 d . . . . .
H8A H 0.1690 0.2655 1.0064 0.049 Uiso 1 1 calc R U . . .
H8B H 0.1024 0.1765 1.0153 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1020(3) 0.2251(2) 0.8594(3) 0.0527(9) Uani 1 1 d . . . . .
H7A H 0.1251 0.2829 0.8331 0.063 Uiso 1 1 calc R U . . .
C10 C 0.1599(3) 0.1534(2) 0.7832(3) 0.0522(9) Uani 1 1 d . . . . .
H10A H 0.2109 0.1832 0.7310 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3658(3) 0.2231(3) 0.9334(3) 0.0611(10) Uani 1 1 d . . . . .
N2 N 0.0104(4) 0.0333(2) 0.7581(3) 0.0746(9) Uani 1 1 d . U . . .
O3 O 0.3875(3) 0.0692(2) 1.0568(3) 0.0808(10) Uani 1 1 d . . . . .
C13 C -0.0416(3) 0.1049(2) 0.5566(3) 0.0565(8) Uani 1 1 d . U . . .
H13A H -0.0595 0.1285 0.4871 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0811(4) -0.0003(3) 0.6964(4) 0.0686(10) Uani 1 1 d . U . . .
H15A H -0.1238 -0.0474 0.7223 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2636(3) 0.1629(3) 0.9587(3) 0.0538(9) Uani 1 1 d . . . . .
N1 N 0.2359(3) 0.0998(3) 0.8640(3) 0.0792(11) Uani 1 1 d . . . . .
H1B H 0.2578 0.0464 0.8573 0.095 Uiso 1 1 calc R U . . .
C2 C -0.0280(3) 0.2213(3) 0.8633(4) 0.0626(11) Uani 1 1 d . . . . .
C14 C -0.1070(3) 0.0378(3) 0.5957(3) 0.0575(10) Uani 1 1 d . . . . .
N3 N -0.2055(4) 0.0047(3) 0.5297(4) 0.0818(12) Uani 1 1 d . . . . .
C16 C 0.2927(3) 0.1164(3) 1.0679(3) 0.0605(10) Uani 1 1 d . . . . .
O1 O -0.0342(3) 0.1229(2) 1.0191(3) 0.0924(12) Uani 1 1 d . . . . .
H1A H -0.0820 0.0972 1.0567 0.139 Uiso 1 1 calc R U . . .
O4 O 0.4161(3) 0.2248(3) 0.8469(3) 0.1067(15) Uani 1 1 d . . . . .
O6 O -0.2286(4) 0.0412(3) 0.4424(4) 0.1133(15) Uani 1 1 d . . . . .
C1 C -0.0891(4) 0.1696(3) 0.9392(5) 0.0771(13) Uani 1 1 d . . . . .
C3 C -0.0920(5) 0.2680(4) 0.7834(5) 0.0931(18) Uani 1 1 d . . . . .
H3A H -0.0535 0.3044 0.7343 0.112 Uiso 1 1 calc R U . . .
O7 O -0.2554(4) -0.0584(3) 0.5633(4) 0.1247(17) Uani 1 1 d . . . . .
C18 C 0.4390(5) 0.0282(4) 1.1551(5) 0.0900(16) Uani 1 1 d . . . . .
H18A H 0.4682 -0.0292 1.1362 0.108 Uiso 1 1 calc R U . . .
H18B H 0.3812 0.0214 1.2121 0.108 Uiso 1 1 calc R U . . .
C20 C 0.4855(5) 0.3347(4) 1.0078(5) 0.0875(15) Uani 1 1 d . . . . .
H20A H 0.5564 0.3033 0.9924 0.105 Uiso 1 1 calc R U . . .
H20B H 0.4700 0.3744 0.9466 0.105 Uiso 1 1 calc R U . . .
C21 C 0.4987(8) 0.3823(6) 1.1083(6) 0.136(3) Uani 1 1 d . . . . .
H21A H 0.5616 0.4228 1.1017 0.204 Uiso 1 1 calc R U . . .
H21B H 0.4286 0.4137 1.1229 0.204 Uiso 1 1 calc R U . . .
H21C H 0.5147 0.3427 1.1686 0.204 Uiso 1 1 calc R U . . .
C6 C -0.2099(5) 0.1651(5) 0.9306(6) 0.116(2) Uani 1 1 d . . . . .
H6A H -0.2515 0.1306 0.9796 0.140 Uiso 1 1 calc R U . . .
C19 C 0.5343(6) 0.0835(4) 1.1969(5) 0.1015(18) Uani 1 1 d . . . . .
H19A H 0.5689 0.0569 1.2618 0.152 Uiso 1 1 calc R U . . .
H19B H 0.5915 0.0895 1.1403 0.152 Uiso 1 1 calc R U . . .
H19C H 0.5048 0.1400 1.2160 0.152 Uiso 1 1 calc R U . . .
C5 C -0.2670(6) 0.2126(8) 0.8481(9) 0.147(4) Uani 1 1 d . . . . .
H5A H -0.3474 0.2105 0.8430 0.177 Uiso 1 1 calc R U . . .
C4 C -0.2087(7) 0.2613(7) 0.7761(7) 0.134(3) Uani 1 1 d . . . . .
H4A H -0.2486 0.2911 0.7200 0.161 Uiso 1 1 calc R 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
C12 C13 1.332(5) . ?
C12 C11 1.347(5) . ?
C12 H12A 0.9300 . ?
O5 C17 1.302(5) . ?
O5 C20 1.460(6) . ?
C11 N2 1.386(5) . ?
C11 C10 1.501(5) . ?
O2 C16 1.190(5) . ?
C8 C9 1.457(5) . ?
C8 C7 1.469(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 C2 1.506(5) . ?
C7 C10 1.585(5) . ?
C7 H7A 0.9800 . ?
C10 N1 1.537(5) . ?
C10 H10A 0.9800 . ?
C17 O4 1.198(5) . ?
C17 C9 1.534(6) . ?
N2 C15 1.382(6) . ?
O3 C16 1.322(5) . ?
O3 C18 1.456(5) . ?
C13 C14 1.364(6) . ?
C13 H13A 0.9300 . ?
C15 C14 1.372(6) . ?
C15 H15A 0.9300 . ?
C9 C16 1.526(5) . ?
C9 N1 1.524(5) . ?
N1 H1B 0.8600 . ?
C2 C1 1.406(7) . ?
C2 C3 1.399(7) . ?
C14 N3 1.467(6) . ?
N3 O7 1.199(6) . ?
N3 O6 1.215(6) . ?
O1 C1 1.348(6) . ?
O1 H1A 0.8200 . ?
C1 C6 1.401(7) . ?
C3 C4 1.354(10) . ?
C3 H3A 0.9300 . ?
C18 C19 1.472(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.417(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C6 C5 1.389(12) . ?
C6 H6A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C5 C4 1.334(14) . ?
C5 H5A 0.9300 . ?
C4 H4A 0.9300 . ?

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
C13 C12 C11 118.4(3) . . ?
C13 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C17 O5 C20 117.8(4) . . ?
C12 C11 N2 122.0(4) . . ?
C12 C11 C10 114.7(3) . . ?
N2 C11 C10 123.1(3) . . ?
C9 C8 C7 110.1(3) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C8 C7 C2 111.6(3) . . ?
C8 C7 C10 103.8(3) . . ?
C2 C7 C10 114.9(3) . . ?
C8 C7 H7A 108.8 . . ?
C2 C7 H7A 108.8 . . ?
C10 C7 H7A 108.8 . . ?
C11 C10 N1 116.7(3) . . ?
C11 C10 C7 111.4(3) . . ?
N1 C10 C7 104.4(3) . . ?
C11 C10 H10A 108.0 . . ?
N1 C10 H10A 108.0 . . ?
C7 C10 H10A 108.0 . . ?
O4 C17 O5 124.4(4) . . ?
O4 C17 C9 124.8(4) . . ?
O5 C17 C9 110.8(3) . . ?
C15 N2 C11 118.8(4) . . ?
C16 O3 C18 118.9(4) . . ?
C12 C13 C14 121.9(4) . . ?
C12 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C14 C15 N2 118.0(4) . . ?
C14 C15 H15A 121.0 . . ?
N2 C15 H15A 121.0 . . ?
C8 C9 C16 109.4(3) . . ?
C8 C9 C17 112.9(3) . . ?
C16 C9 C17 106.9(3) . . ?
C8 C9 N1 102.2(3) . . ?
C16 C9 N1 112.7(3) . . ?
C17 C9 N1 112.8(3) . . ?
C9 N1 C10 104.1(3) . . ?
C9 N1 H1B 127.9 . . ?
C10 N1 H1B 127.9 . . ?
C1 C2 C3 117.9(5) . . ?
C1 C2 C7 123.6(4) . . ?
C3 C2 C7 118.4(5) . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 N3 119.1(4) . . ?
C13 C14 N3 120.3(4) . . ?
O7 N3 O6 124.1(5) . . ?
O7 N3 C14 118.0(5) . . ?
O6 N3 C14 117.8(4) . . ?
O2 C16 O3 125.1(4) . . ?
O2 C16 C9 125.0(4) . . ?
O3 C16 C9 110.0(3) . . ?
C1 O1 H1A 109.5 . . ?
O1 C1 C2 121.7(4) . . ?
O1 C1 C6 118.9(6) . . ?
C2 C1 C6 119.3(6) . . ?
C4 C3 C2 121.4(7) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
O3 C18 C19 108.8(5) . . ?
O3 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
O3 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C21 C20 O5 109.4(5) . . ?
C21 C20 H20A 109.8 . . ?
O5 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
O5 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C6 C1 119.3(8) . . ?
C5 C6 H6A 120.3 . . ?
C1 C6 H6A 120.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C5 C6 121.1(7) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C4 C3 120.9(8) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?

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
C13 C12 C11 N2 4.2(6) . . . . ?
C13 C12 C11 C10 -171.1(3) . . . . ?
C9 C8 C7 C2 145.6(3) . . . . ?
C9 C8 C7 C10 21.2(4) . . . . ?
C12 C11 C10 N1 -148.7(3) . . . . ?
N2 C11 C10 N1 36.0(5) . . . . ?
C12 C11 C10 C7 91.6(4) . . . . ?
N2 C11 C10 C7 -83.7(4) . . . . ?
C8 C7 C10 C11 130.6(3) . . . . ?
C2 C7 C10 C11 8.5(4) . . . . ?
C8 C7 C10 N1 3.8(4) . . . . ?
C2 C7 C10 N1 -118.3(4) . . . . ?
C20 O5 C17 O4 -1.0(7) . . . . ?
C20 O5 C17 C9 180.0(4) . . . . ?
C12 C11 N2 C15 -3.9(6) . . . . ?
C10 C11 N2 C15 171.1(4) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C11 N2 C15 C14 0.6(6) . . . . ?
C7 C8 C9 C16 -157.4(3) . . . . ?
C7 C8 C9 C17 83.6(4) . . . . ?
C7 C8 C9 N1 -37.7(4) . . . . ?
O4 C17 C9 C8 -111.4(5) . . . . ?
O5 C17 C9 C8 67.7(4) . . . . ?
O4 C17 C9 C16 128.3(5) . . . . ?
O5 C17 C9 C16 -52.7(4) . . . . ?
O4 C17 C9 N1 3.8(6) . . . . ?
O5 C17 C9 N1 -177.1(3) . . . . ?
C8 C9 N1 C10 38.3(4) . . . . ?
C16 C9 N1 C10 155.6(3) . . . . ?
C17 C9 N1 C10 -83.2(4) . . . . ?
C11 C10 N1 C9 -149.2(3) . . . . ?
C7 C10 N1 C9 -25.7(4) . . . . ?
C8 C7 C2 C1 -30.1(5) . . . . ?
C10 C7 C2 C1 87.8(5) . . . . ?
C8 C7 C2 C3 153.5(4) . . . . ?
C10 C7 C2 C3 -88.6(4) . . . . ?
N2 C15 C14 C13 2.2(6) . . . . ?
N2 C15 C14 N3 -178.5(4) . . . . ?
C12 C13 C14 C15 -1.9(6) . . . . ?
C12 C13 C14 N3 178.8(4) . . . . ?
C15 C14 N3 O7 -4.7(7) . . . . ?
C13 C14 N3 O7 174.6(5) . . . . ?
C15 C14 N3 O6 177.9(5) . . . . ?
C13 C14 N3 O6 -2.8(7) . . . . ?
C18 O3 C16 O2 -8.4(7) . . . . ?
C18 O3 C16 C9 172.3(4) . . . . ?
C8 C9 C16 O2 -3.0(6) . . . . ?
C17 C9 C16 O2 119.5(5) . . . . ?
N1 C9 C16 O2 -116.0(5) . . . . ?
C8 C9 C16 O3 176.3(3) . . . . ?
C17 C9 C16 O3 -61.2(4) . . . . ?
N1 C9 C16 O3 63.3(4) . . . . ?
C3 C2 C1 O1 -179.7(4) . . . . ?
C7 C2 C1 O1 3.9(6) . . . . ?
C3 C2 C1 C6 1.4(6) . . . . ?
C7 C2 C1 C6 -175.0(4) . . . . ?
C1 C2 C3 C4 -2.5(7) . . . . ?
C7 C2 C3 C4 174.1(5) . . . . ?
C16 O3 C18 C19 -97.8(6) . . . . ?
C17 O5 C20 C21 -179.5(6) . . . . ?
O1 C1 C6 C5 -179.7(5) . . . . ?
C2 C1 C6 C5 -0.7(8) . . . . ?
C1 C6 C5 C4 1.1(11) . . . . ?
C6 C5 C4 C3 -2.1(12) . . . . ?
C2 C3 C4 C5 2.9(10) . . . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.073

