# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2312565'
loop_
_audit_author_name
_audit_author_address
'wenjing guan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-12-07 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 N2 O5'
_chemical_formula_sum            'C21 H20 N2 O5'
_chemical_formula_weight         380.39
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   20.762(3)
_cell_length_b                   6.4807(10)
_cell_length_c                   13.710(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.323(8)
_cell_angle_gamma                90
_cell_volume                     1839.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4924
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      51.391
_cell_measurement_theta_min      3.715
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1703 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.6540.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16406
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.532
_diffrn_reflns_theta_max         24.532
_diffrn_reflns_theta_min         0.984
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1684
_reflns_number_total             3042
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.81934(13) 0.2743(5) 1.04859(18) 0.0650(9) Uani 1 1 d . . . . .
O2 O 0.89630(14) 0.4739(5) 0.99601(19) 0.0679(9) Uani 1 1 d . . . . .
O3 O 0.94518(12) 0.2294(5) 0.8003(2) 0.0766(10) Uani 1 1 d . . . . .
O4 O 0.92400(13) -0.0092(5) 0.9082(2) 0.0663(9) Uani 1 1 d . . . . .
O5 O 0.74696(11) 0.6372(4) 0.64637(17) 0.0443(7) Uani 1 1 d . . . . .
N1 N 0.67686(12) 0.3658(4) 0.63311(18) 0.0332(7) Uani 1 1 d . . . . .
N2 N 0.45831(15) 0.5006(5) 0.2537(2) 0.0490(8) Uani 1 1 d . . . . .
C1 C 0.49767(17) 0.4903(6) 0.3158(3) 0.0420(10) Uani 1 1 d . . . . .
C2 C 0.54641(15) 0.4695(6) 0.3963(2) 0.0381(9) Uani 1 1 d . . . . .
C3 C 0.58851(15) 0.6306(6) 0.4224(2) 0.0408(9) Uani 1 1 d . . . . .
H3 H 0.585018 0.753756 0.387622 0.049 Uiso 1 1 calc R U . . .
C4 C 0.63538(15) 0.6119(6) 0.4990(2) 0.0394(9) Uani 1 1 d . . . . .
H4 H 0.664104 0.718637 0.515457 0.047 Uiso 1 1 calc R U . . .
C5 C 0.63774(14) 0.4263(6) 0.5503(2) 0.0347(8) Uani 1 1 d . . . . .
C6 C 0.59446(15) 0.2630(5) 0.5265(2) 0.0367(9) Uani 1 1 d . . . . .
C7 C 0.54929(15) 0.2841(6) 0.4472(2) 0.0401(9) Uani 1 1 d . . . . .
H7 H 0.521499 0.176255 0.428559 0.048 Uiso 1 1 calc R U . . .
C8 C 0.60811(15) 0.1032(6) 0.5965(2) 0.0416(9) Uani 1 1 d . . . . .
H8 H 0.587186 -0.023592 0.597626 0.050 Uiso 1 1 calc R U . . .
C9 C 0.65631(15) 0.1663(6) 0.6606(2) 0.0384(9) Uani 1 1 d . . . . .
C10 C 0.68686(16) 0.0646(6) 0.7491(3) 0.0453(10) Uani 1 1 d . . . . .
H10A H 0.689086 -0.083141 0.738468 0.054 Uiso 1 1 calc R U . . .
H10B H 0.661113 0.088892 0.804160 0.054 Uiso 1 1 calc R U . . .
C11 C 0.75357(15) 0.1493(6) 0.7712(2) 0.0410(9) Uani 1 1 d . . . . .
H11 H 0.779123 0.111103 0.716740 0.049 Uiso 1 1 calc R U . . .
C12 C 0.75317(14) 0.3846(5) 0.7771(2) 0.0352(8) Uani 1 1 d . . . . .
C13 C 0.71066(17) 0.4727(6) 0.8539(2) 0.0484(10) Uani 1 1 d . . . . .
H13A H 0.666123 0.443792 0.834936 0.073 Uiso 1 1 calc R U . . .
H13B H 0.716877 0.619258 0.858656 0.073 Uiso 1 1 calc R U . . .
H13C H 0.722376 0.410239 0.916236 0.073 Uiso 1 1 calc R U . . .
C14 C 0.72822(15) 0.4766(6) 0.6801(2) 0.0360(8) Uani 1 1 d . . . . .
C15 C 0.82447(15) 0.4270(6) 0.8057(2) 0.0422(9) Uani 1 1 d . . . . .
H15A H 0.830147 0.561270 0.836482 0.051 Uiso 1 1 calc R U . . .
H15B H 0.849584 0.421923 0.748932 0.051 Uiso 1 1 calc R U . . .
C16 C 0.79186(16) 0.0848(6) 0.8653(3) 0.0449(10) Uani 1 1 d . . . . .
H16A H 0.810496 -0.051289 0.858787 0.054 Uiso 1 1 calc R U . . .
H16B H 0.764723 0.084104 0.919866 0.054 Uiso 1 1 calc R U . . .
C17 C 0.84505(15) 0.2507(6) 0.8794(2) 0.0383(9) Uani 1 1 d . . . . .
C18 C 0.85112(16) 0.3303(6) 0.9848(3) 0.0433(9) Uani 1 1 d . . . . .
C19 C 0.9016(2) 0.5757(8) 1.0913(3) 0.0856(16) Uani 1 1 d . . . . .
H19A H 0.939287 0.661825 1.096356 0.128 Uiso 1 1 calc R U . . .
H19B H 0.904979 0.473462 1.142064 0.128 Uiso 1 1 calc R U . . .
H19C H 0.863880 0.658800 1.098035 0.128 Uiso 1 1 calc R U . . .
C20 C 0.91074(16) 0.1618(7) 0.8578(3) 0.0453(10) Uani 1 1 d . . . . .
C21 C 0.98079(19) -0.1230(7) 0.8838(3) 0.0731(14) Uani 1 1 d . . . . .
H21A H 0.978137 -0.150236 0.814801 0.110 Uiso 1 1 calc R U . . .
H21B H 0.983037 -0.251206 0.919001 0.110 Uiso 1 1 calc R U . . .
H21C H 1.018779 -0.042899 0.901497 0.110 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
O1 C18 1.192(4) . ?
O2 C18 1.322(4) . ?
O2 C19 1.460(5) . ?
O3 C20 1.187(4) . ?
O4 C20 1.325(4) . ?
O4 C21 1.451(4) . ?
O5 C14 1.215(4) . ?
N1 C5 1.401(4) . ?
N1 C9 1.421(4) . ?
N1 C14 1.401(4) . ?
N2 C1 1.137(4) . ?
C1 C2 1.446(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.389(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(5) . ?
C5 C6 1.411(5) . ?
C6 C7 1.388(5) . ?
C6 C8 1.426(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.345(5) . ?
C9 C10 1.481(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.500(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.527(5) . ?
C11 C16 1.522(5) . ?
C12 C13 1.534(4) . ?
C12 C14 1.514(5) . ?
C12 C15 1.528(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.563(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.543(5) . ?
C17 C18 1.530(5) . ?
C17 C20 1.530(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
C18 O2 C19 115.3(3) . . ?
C20 O4 C21 116.5(3) . . ?
C5 N1 C9 107.6(3) . . ?
C5 N1 C14 127.1(3) . . ?
C14 N1 C9 125.3(3) . . ?
N2 C1 C2 177.6(4) . . ?
C3 C2 C1 121.1(3) . . ?
C7 C2 C1 117.7(3) . . ?
C7 C2 C3 121.1(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.1(3) . . ?
C5 C4 H4 121.4 . . ?
N1 C5 C6 107.3(3) . . ?
C4 C5 N1 130.4(3) . . ?
C4 C5 C6 122.2(3) . . ?
C5 C6 C8 107.4(3) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 C8 133.4(3) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 C2 118.7(3) . . ?
C6 C7 H7 120.6 . . ?
C6 C8 H8 125.7 . . ?
C9 C8 C6 108.6(3) . . ?
C9 C8 H8 125.7 . . ?
N1 C9 C10 120.2(3) . . ?
C8 C9 N1 109.1(3) . . ?
C8 C9 C10 130.7(3) . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C9 C10 C11 109.5(3) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C10 C11 H11 107.4 . . ?
C10 C11 C12 111.6(3) . . ?
C10 C11 C16 119.1(3) . . ?
C12 C11 H11 107.4 . . ?
C16 C11 H11 107.4 . . ?
C16 C11 C12 103.5(3) . . ?
C11 C12 C13 114.5(3) . . ?
C11 C12 C15 100.6(3) . . ?
C14 C12 C11 110.5(3) . . ?
C14 C12 C13 106.3(3) . . ?
C14 C12 C15 114.6(3) . . ?
C15 C12 C13 110.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 N1 121.2(3) . . ?
O5 C14 C12 125.0(3) . . ?
N1 C14 C12 113.6(3) . . ?
C12 C15 H15A 110.9 . . ?
C12 C15 H15B 110.9 . . ?
C12 C15 C17 104.3(3) . . ?
H15A C15 H15B 108.9 . . ?
C17 C15 H15A 110.9 . . ?
C17 C15 H15B 110.9 . . ?
C11 C16 H16A 111.0 . . ?
C11 C16 H16B 111.0 . . ?
C11 C16 C17 103.8(3) . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
C16 C17 C15 105.7(3) . . ?
C18 C17 C15 111.3(3) . . ?
C18 C17 C16 111.1(3) . . ?
C20 C17 C15 110.8(3) . . ?
C20 C17 C16 110.7(3) . . ?
C20 C17 C18 107.4(3) . . ?
O1 C18 O2 123.8(3) . . ?
O1 C18 C17 125.4(3) . . ?
O2 C18 C17 110.8(3) . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 O4 122.9(3) . . ?
O3 C20 C17 125.5(4) . . ?
O4 C20 C17 111.5(3) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C6 C7 179.2(3) . . . . ?
N1 C5 C6 C8 0.1(3) . . . . ?
N1 C9 C10 C11 -24.8(4) . . . . ?
C1 C2 C3 C4 -179.8(3) . . . . ?
C1 C2 C7 C6 -178.1(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C2 C7 C6 1.2(5) . . . . ?
C3 C4 C5 N1 -176.3(3) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C7 2.3(5) . . . . ?
C4 C5 C6 C8 -176.8(3) . . . . ?
C5 N1 C9 C8 1.7(4) . . . . ?
C5 N1 C9 C10 -177.2(3) . . . . ?
C5 N1 C14 O5 -5.7(5) . . . . ?
C5 N1 C14 C12 170.2(3) . . . . ?
C5 C6 C7 C2 -2.7(5) . . . . ?
C5 C6 C8 C9 1.0(4) . . . . ?
C6 C8 C9 N1 -1.7(4) . . . . ?
C6 C8 C9 C10 177.1(3) . . . . ?
C7 C2 C3 C4 1.0(5) . . . . ?
C7 C6 C8 C9 -178.0(3) . . . . ?
C8 C6 C7 C2 176.1(3) . . . . ?
C8 C9 C10 C11 156.6(4) . . . . ?
C9 N1 C5 C4 175.5(3) . . . . ?
C9 N1 C5 C6 -1.1(3) . . . . ?
C9 N1 C14 O5 172.5(3) . . . . ?
C9 N1 C14 C12 -11.5(4) . . . . ?
C9 C10 C11 C12 53.0(4) . . . . ?
C9 C10 C11 C16 173.5(3) . . . . ?
C10 C11 C12 C13 58.1(4) . . . . ?
C10 C11 C12 C14 -61.8(4) . . . . ?
C10 C11 C12 C15 176.8(3) . . . . ?
C10 C11 C16 C17 -161.8(3) . . . . ?
C11 C12 C14 O5 -145.4(3) . . . . ?
C11 C12 C14 N1 38.8(3) . . . . ?
C11 C12 C15 C17 -38.7(3) . . . . ?
C11 C16 C17 C15 12.6(3) . . . . ?
C11 C16 C17 C18 133.4(3) . . . . ?
C11 C16 C17 C20 -107.4(3) . . . . ?
C12 C11 C16 C17 -37.3(3) . . . . ?
C12 C15 C17 C16 16.4(3) . . . . ?
C12 C15 C17 C18 -104.3(3) . . . . ?
C12 C15 C17 C20 136.4(3) . . . . ?
C13 C12 C14 O5 89.9(4) . . . . ?
C13 C12 C14 N1 -85.9(3) . . . . ?
C13 C12 C15 C17 82.7(3) . . . . ?
C14 N1 C5 C4 -6.0(5) . . . . ?
C14 N1 C5 C6 177.4(3) . . . . ?
C14 N1 C9 C8 -176.8(3) . . . . ?
C14 N1 C9 C10 4.3(5) . . . . ?
C14 C12 C15 C17 -157.2(3) . . . . ?
C15 C12 C14 O5 -32.6(5) . . . . ?
C15 C12 C14 N1 151.6(3) . . . . ?
C15 C17 C18 O1 117.2(4) . . . . ?
C15 C17 C18 O2 -61.9(4) . . . . ?
C15 C17 C20 O3 7.5(5) . . . . ?
C15 C17 C20 O4 -169.4(3) . . . . ?
C16 C11 C12 C13 -71.2(3) . . . . ?
C16 C11 C12 C14 168.9(3) . . . . ?
C16 C11 C12 C15 47.5(3) . . . . ?
C16 C17 C18 O1 -0.2(5) . . . . ?
C16 C17 C18 O2 -179.3(3) . . . . ?
C16 C17 C20 O3 124.4(4) . . . . ?
C16 C17 C20 O4 -52.6(4) . . . . ?
C18 C17 C20 O3 -114.1(4) . . . . ?
C18 C17 C20 O4 68.9(4) . . . . ?
C19 O2 C18 O1 -5.2(6) . . . . ?
C19 O2 C18 C17 173.9(3) . . . . ?
C20 C17 C18 O1 -121.4(4) . . . . ?
C20 C17 C18 O2 59.5(4) . . . . ?
C21 O4 C20 O3 -5.3(6) . . . . ?
C21 O4 C20 C17 171.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
