# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
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data_cxy5207_0m
_database_code_depnum_ccdc_archive 'CCDC 2252186'
loop_
_audit_author_name
_audit_author_address
'Jiayong Zhang'
;Institute of Marine Biomedicine
China
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 N3 O3'
_chemical_formula_sum            'C22 H19 N3 O3'
_chemical_formula_weight         373.40
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5755(4)
_cell_length_b                   9.8662(5)
_cell_length_c                   11.7817(6)
_cell_angle_alpha                94.9180(10)
_cell_angle_beta                 108.5270(10)
_cell_angle_gamma                90.4850(10)
_cell_volume                     941.01(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      57.08
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0655 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9032.
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    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21965
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.099
_diffrn_reflns_theta_min         3.457
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3257
_reflns_number_total             3838
_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       'Apex3 (Bruker 2018)'
_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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0069(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+0.1852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1024
_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 Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), 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 0.14275(10) 0.27581(8) 0.00041(8) 0.0235(2) Uani 1 1 d . . . . .
O2 O 0.41036(10) 0.83037(8) 0.13786(7) 0.0243(2) Uani 1 1 d . . . . .
O3 O 0.43568(10) 0.99455(8) 0.28797(7) 0.0215(2) Uani 1 1 d . . . . .
N1 N 0.82869(11) 0.81625(9) 0.51906(8) 0.0160(2) Uani 1 1 d . . . . .
N2 N 0.62317(12) 0.35281(10) 0.45966(9) 0.0222(2) Uani 1 1 d . . . . .
N3 N 0.97227(12) 0.55930(10) 0.34520(9) 0.0230(2) Uani 1 1 d . . . . .
C1 C -0.01524(14) 0.24823(12) 0.01173(12) 0.0250(3) Uani 1 1 d . . . . .
H1A H -0.083487 0.327480 -0.008043 0.037 Uiso 1 1 calc R U . . .
H1B H -0.002154 0.229288 0.094494 0.037 Uiso 1 1 calc R U . . .
H1C H -0.068432 0.169020 -0.043498 0.037 Uiso 1 1 calc R U . . .
C2 C 0.24105(13) 0.37553(11) 0.07852(10) 0.0175(2) Uani 1 1 d . . . . .
C3 C 0.40316(13) 0.38478(11) 0.07653(10) 0.0187(2) Uani 1 1 d . . . . .
H3 H 0.436940 0.326114 0.021172 0.022 Uiso 1 1 calc R U . . .
C4 C 0.51390(13) 0.47932(11) 0.15518(10) 0.0181(2) Uani 1 1 d . . . . .
H4 H 0.624447 0.483760 0.154818 0.022 Uiso 1 1 calc R U . . .
C5 C 0.46510(13) 0.56880(10) 0.23555(10) 0.0155(2) Uani 1 1 d . . . . .
C6 C 0.58495(12) 0.66322(11) 0.32776(10) 0.0153(2) Uani 1 1 d . . . . .
C7 C 0.71996(12) 0.59433(10) 0.42410(10) 0.0149(2) Uani 1 1 d . . . . .
C8 C 0.77259(12) 0.68629(10) 0.54352(10) 0.0157(2) Uani 1 1 d . . . . .
H8A H 0.678439 0.698510 0.574432 0.019 Uiso 1 1 calc R U . . .
H8B H 0.862289 0.644800 0.604509 0.019 Uiso 1 1 calc R U . . .
C9 C 0.94876(13) 0.89145(11) 0.61563(10) 0.0165(2) Uani 1 1 d . . . . .
C10 C 0.93669(13) 1.03064(11) 0.64470(10) 0.0191(2) Uani 1 1 d . . . . .
H10 H 0.846649 1.078335 0.597813 0.023 Uiso 1 1 calc R U . . .
C11 C 1.05637(14) 1.09934(12) 0.74219(11) 0.0224(3) Uani 1 1 d . . . . .
H11 H 1.046773 1.193770 0.761264 0.027 Uiso 1 1 calc R U . . .
C12 C 1.18955(15) 1.03227(13) 0.81205(11) 0.0237(3) Uani 1 1 d . . . . .
H12 H 1.268580 1.079289 0.880069 0.028 Uiso 1 1 calc R U . . .
C13 C 0.30302(13) 0.55946(11) 0.23519(10) 0.0172(2) Uani 1 1 d . . . . .
H13 H 0.268223 0.619941 0.288813 0.021 Uiso 1 1 calc R U . . .
C14 C 0.19065(13) 0.46312(11) 0.15770(10) 0.0182(2) Uani 1 1 d . . . . .
H14 H 0.080619 0.457415 0.159039 0.022 Uiso 1 1 calc R U . . .
C15 C 0.66263(12) 0.45833(11) 0.44287(10) 0.0168(2) Uani 1 1 d . . . . .
C16 C 1.20530(14) 0.89520(12) 0.78080(11) 0.0232(3) Uani 1 1 d . . . . .
H16 H 1.297321 0.848728 0.826656 0.028 Uiso 1 1 calc R U . . .
C17 C 1.08783(13) 0.82572(12) 0.68325(11) 0.0203(2) Uani 1 1 d . . . . .
H17 H 1.101519 0.732578 0.661885 0.024 Uiso 1 1 calc R U . . .
C18 C 0.69405(13) 0.89027(11) 0.44409(10) 0.0166(2) Uani 1 1 d . . . . .
H18A H 0.739834 0.966199 0.413225 0.020 Uiso 1 1 calc R U . . .
H18B H 0.628379 0.929700 0.493475 0.020 Uiso 1 1 calc R U . . .
C19 C 0.58342(12) 0.79910(11) 0.33943(10) 0.0156(2) Uani 1 1 d . . . . .
C20 C 0.46568(12) 0.87194(11) 0.24229(10) 0.0174(2) Uani 1 1 d . . . . .
C21 C 0.33656(15) 1.08021(12) 0.20089(12) 0.0261(3) Uani 1 1 d . . . . .
H21A H 0.222300 1.044712 0.172013 0.039 Uiso 1 1 calc R U . . .
H21B H 0.379204 1.080692 0.132980 0.039 Uiso 1 1 calc R U . . .
H21C H 0.341082 1.173208 0.238724 0.039 Uiso 1 1 calc R U . . .
C22 C 0.86334(13) 0.57465(10) 0.38073(10) 0.0169(2) Uani 1 1 d . . . . .


_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 C1 1.4290(14) . ?
O1 C2 1.3650(13) . ?
O2 C20 1.2026(14) . ?
O3 C20 1.3419(13) . ?
O3 C21 1.4478(12) . ?
N1 C8 1.4490(14) . ?
N1 C9 1.4152(14) . ?
N1 C18 1.4571(12) . ?
N2 C15 1.1443(15) . ?
N3 C22 1.1450(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.4001(15) . ?
C2 C14 1.3886(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3814(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.4021(16) . ?
C5 C6 1.4850(15) . ?
C5 C13 1.3908(15) . ?
C6 C7 1.5496(13) . ?
C6 C19 1.3365(15) . ?
C7 C8 1.5418(15) . ?
C7 C15 1.4831(15) . ?
C7 C22 1.4822(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.3993(15) . ?
C9 C17 1.4056(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.3920(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3887(17) . ?
C12 H12 0.9500 . ?
C12 C16 1.3899(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.3936(16) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.3868(16) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5105(15) . ?
C19 C20 1.5049(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C2 O1 C1 117.59(9) . . ?
C20 O3 C21 115.24(9) . . ?
C8 N1 C18 111.96(8) . . ?
C9 N1 C8 116.60(8) . . ?
C9 N1 C18 117.74(9) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 115.49(10) . . ?
O1 C2 C14 124.42(10) . . ?
C14 C2 C3 120.08(10) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.91(10) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.78(10) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 121.70(10) . . ?
C13 C5 C4 118.54(10) . . ?
C13 C5 C6 119.50(10) . . ?
C5 C6 C7 115.46(9) . . ?
C19 C6 C5 127.09(9) . . ?
C19 C6 C7 117.36(9) . . ?
C8 C7 C6 109.81(8) . . ?
C15 C7 C6 111.53(9) . . ?
C15 C7 C8 110.12(9) . . ?
C22 C7 C6 108.22(8) . . ?
C22 C7 C8 109.48(9) . . ?
C22 C7 C15 107.61(8) . . ?
N1 C8 C7 107.20(9) . . ?
N1 C8 H8A 110.3 . . ?
N1 C8 H8B 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
C10 C9 N1 122.37(9) . . ?
C10 C9 C17 118.35(10) . . ?
C17 C9 N1 119.26(10) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.13(10) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.16(11) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C16 118.90(11) . . ?
C16 C12 H12 120.6 . . ?
C5 C13 H13 119.4 . . ?
C5 C13 C14 121.29(10) . . ?
C14 C13 H13 119.4 . . ?
C2 C14 C13 119.37(10) . . ?
C2 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N2 C15 C7 177.89(11) . . ?
C12 C16 H16 119.7 . . ?
C17 C16 C12 120.56(10) . . ?
C17 C16 H16 119.7 . . ?
C9 C17 H17 119.6 . . ?
C16 C17 C9 120.78(11) . . ?
C16 C17 H17 119.6 . . ?
N1 C18 H18A 109.3 . . ?
N1 C18 H18B 109.3 . . ?
N1 C18 C19 111.74(9) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C6 C19 C18 125.20(9) . . ?
C6 C19 C20 119.60(10) . . ?
C20 C19 C18 115.20(9) . . ?
O2 C20 O3 124.12(9) . . ?
O2 C20 C19 125.86(10) . . ?
O3 C20 C19 109.97(9) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C7 178.80(11) . . ?

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
O1 C2 C3 C4 -177.75(9) . . . . ?
O1 C2 C14 C13 178.70(9) . . . . ?
N1 C9 C10 C11 178.64(11) . . . . ?
N1 C9 C17 C16 -177.96(10) . . . . ?
N1 C18 C19 C6 12.83(16) . . . . ?
N1 C18 C19 C20 -166.45(9) . . . . ?
C1 O1 C2 C3 170.53(9) . . . . ?
C1 O1 C2 C14 -8.50(15) . . . . ?
C2 C3 C4 C5 -1.49(16) . . . . ?
C3 C2 C14 C13 -0.29(15) . . . . ?
C3 C4 C5 C6 174.77(9) . . . . ?
C3 C4 C5 C13 0.61(15) . . . . ?
C4 C5 C6 C7 -63.69(13) . . . . ?
C4 C5 C6 C19 119.86(13) . . . . ?
C4 C5 C13 C14 0.44(15) . . . . ?
C5 C6 C7 C8 -149.78(9) . . . . ?
C5 C6 C7 C15 -27.42(13) . . . . ?
C5 C6 C7 C22 90.76(11) . . . . ?
C5 C6 C19 C18 171.28(10) . . . . ?
C5 C6 C19 C20 -9.48(17) . . . . ?
C5 C13 C14 C2 -0.60(15) . . . . ?
C6 C5 C13 C14 -173.85(9) . . . . ?
C6 C7 C8 N1 -57.46(10) . . . . ?
C6 C19 C20 O2 -26.86(17) . . . . ?
C6 C19 C20 O3 155.81(10) . . . . ?
C7 C6 C19 C18 -5.11(16) . . . . ?
C7 C6 C19 C20 174.13(9) . . . . ?
C8 N1 C9 C10 -133.61(11) . . . . ?
C8 N1 C9 C17 48.16(14) . . . . ?
C8 N1 C18 C19 -45.20(12) . . . . ?
C9 N1 C8 C7 -151.47(9) . . . . ?
C9 N1 C18 C19 175.56(9) . . . . ?
C9 C10 C11 C12 0.19(18) . . . . ?
C10 C9 C17 C16 3.74(17) . . . . ?
C10 C11 C12 C16 2.19(19) . . . . ?
C11 C12 C16 C17 -1.58(19) . . . . ?
C12 C16 C17 C9 -1.41(18) . . . . ?
C13 C5 C6 C7 110.42(11) . . . . ?
C13 C5 C6 C19 -66.04(15) . . . . ?
C14 C2 C3 C4 1.33(15) . . . . ?
C15 C7 C8 N1 179.35(8) . . . . ?
C17 C9 C10 C11 -3.12(17) . . . . ?
C18 N1 C8 C7 68.79(11) . . . . ?
C18 N1 C9 C10 3.76(16) . . . . ?
C18 N1 C9 C17 -174.46(10) . . . . ?
C18 C19 C20 O2 152.46(11) . . . . ?
C18 C19 C20 O3 -24.88(13) . . . . ?
C19 C6 C7 C8 27.03(13) . . . . ?
C19 C6 C7 C15 149.39(10) . . . . ?
C19 C6 C7 C22 -92.42(12) . . . . ?
C21 O3 C20 O2 -3.18(16) . . . . ?
C21 O3 C20 C19 174.21(9) . . . . ?
C22 C7 C8 N1 61.23(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_cxy1981_0m
_database_code_depnum_ccdc_archive 'CCDC 2252187'
loop_
_audit_author_name
_audit_author_address
'Jiayong Zhang'
;Institute of Marine Biomedicine
China
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 N2 O3'
_chemical_formula_sum            'C21 H20 N2 O3'
_chemical_formula_weight         348.39
_chemical_absolute_configuration .
_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.7031(7)
_cell_length_b                   10.4099(7)
_cell_length_c                   17.7960(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.421(2)
_cell_angle_gamma                90
_cell_volume                     1789.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9506.
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    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21287
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.877
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3934
_reflns_number_total             4095
_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       'Apex3 (Bruker 2018)'
_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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(2)
_refine_ls_extinction_coef       0.0037(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4095
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.048
_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)+(0.0433P)²+0.4534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0740
_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:
 C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C9(H9), C10(H10), C14(H14), C15(H15), C20(H20),
 C21(H21)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C19(H19A,H19B,H19C)
;
_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 0.34646(13) 1.15070(12) 0.35378(7) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.58745(13) 0.66486(13) 0.67028(7) 0.0212(3) Uani 1 1 d . . . . .
O3 O 0.64340(13) 0.73687(14) 0.55848(7) 0.0264(3) Uani 1 1 d . . . . .
N1 N 0.47135(14) 0.42125(13) 0.55384(7) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.3407(2) 0.53631(16) 0.29759(9) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.59071(18) 0.07706(17) 0.66712(10) 0.0214(4) Uani 1 1 d . . . . .
H1 H 0.617490 -0.000037 0.693098 0.026 Uiso 1 1 calc R U . . .
C2 C 0.52928(18) 0.07298(17) 0.59368(10) 0.0207(4) Uani 1 1 d . . . . .
H2 H 0.515022 -0.007474 0.568967 0.025 Uiso 1 1 calc R U . . .
C3 C 0.48818(18) 0.18557(16) 0.55567(10) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.446182 0.181359 0.505300 0.022 Uiso 1 1 calc R U . . .
C4 C 0.50831(17) 0.30443(16) 0.59111(9) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.41520(17) 0.41200(16) 0.47557(9) 0.0171(3) Uani 1 1 d . . . . .
H5A H 0.325980 0.365258 0.472212 0.020 Uiso 1 1 calc R U . . .
H5B H 0.479956 0.363534 0.446419 0.020 Uiso 1 1 calc R U . . .
C6 C 0.39331(17) 0.54554(16) 0.44266(9) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.39650(16) 0.65507(15) 0.48282(9) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.38368(17) 0.78383(15) 0.44736(9) 0.0159(3) Uani 1 1 d . . . . .
C9 C 0.28542(17) 0.87249(16) 0.46803(9) 0.0184(3) Uani 1 1 d . . . . .
H9 H 0.225976 0.849665 0.505344 0.022 Uiso 1 1 calc R U . . .
C10 C 0.27353(18) 0.99283(17) 0.43495(10) 0.0196(3) Uani 1 1 d . . . . .
H10 H 0.204616 1.050971 0.448541 0.023 Uiso 1 1 calc R U . . .
C11 C 0.36277(18) 1.02859(16) 0.38168(9) 0.0178(3) Uani 1 1 d . . . . .
C12 C 0.4396(2) 1.19133(17) 0.30096(12) 0.0279(4) Uani 1 1 d . . . . .
H12A H 0.535048 1.183646 0.323916 0.042 Uiso 1 1 calc R U . . .
H12B H 0.420376 1.281046 0.286924 0.042 Uiso 1 1 calc R U . . .
H12C H 0.427128 1.137190 0.255773 0.042 Uiso 1 1 calc R U . . .
C13 C 0.36463(19) 0.54613(16) 0.36184(10) 0.0200(3) Uani 1 1 d . . . . .
C14 C 0.61268(18) 0.19558(18) 0.70234(10) 0.0208(4) Uani 1 1 d . . . . .
H14 H 0.655422 0.199229 0.752574 0.025 Uiso 1 1 calc R U . . .
C15 C 0.57293(18) 0.30847(16) 0.66500(10) 0.0187(3) Uani 1 1 d . . . . .
H15 H 0.589498 0.388799 0.689535 0.022 Uiso 1 1 calc R U . . .
C16 C 0.38668(17) 0.51001(15) 0.59424(9) 0.0164(3) Uani 1 1 d . . . . .
H16A H 0.410746 0.502335 0.649364 0.020 Uiso 1 1 calc R U . . .
H16B H 0.287281 0.489315 0.583027 0.020 Uiso 1 1 calc R U . . .
C17 C 0.41550(17) 0.64634(15) 0.56812(9) 0.0153(3) Uani 1 1 d . . . . .
H17 H 0.348131 0.705952 0.589226 0.018 Uiso 1 1 calc R U . . .
C18 C 0.56174(18) 0.68874(15) 0.59638(9) 0.0164(3) Uani 1 1 d . . . . .
C19 C 0.7271(2) 0.69329(19) 0.70233(11) 0.0250(4) Uani 1 1 d . . . . .
H19A H 0.793498 0.647233 0.674026 0.038 Uiso 1 1 calc R U . . .
H19B H 0.738265 0.665952 0.755252 0.038 Uiso 1 1 calc R U . . .
H19C H 0.743829 0.785912 0.699382 0.038 Uiso 1 1 calc R U . . .
C20 C 0.47178(18) 0.82131(16) 0.39391(10) 0.0187(3) Uani 1 1 d . . . . .
H20 H 0.539386 0.762642 0.379350 0.022 Uiso 1 1 calc R U . . .
C21 C 0.46265(18) 0.94317(16) 0.36137(10) 0.0190(3) Uani 1 1 d . . . . .
H21 H 0.524386 0.967606 0.325536 0.023 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 C11 1.368(2) . ?
O1 C12 1.428(2) . ?
O2 C18 1.338(2) . ?
O2 C19 1.450(2) . ?
O3 C18 1.198(2) . ?
N1 C4 1.415(2) . ?
N1 C5 1.450(2) . ?
N1 C16 1.469(2) . ?
N2 C13 1.150(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(3) . ?
C1 C14 1.391(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(2) . ?
C4 C15 1.403(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(2) . ?
C6 C7 1.344(2) . ?
C6 C13 1.439(2) . ?
C7 C8 1.482(2) . ?
C7 C17 1.514(2) . ?
C8 C9 1.401(2) . ?
C8 C20 1.393(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(2) . ?
C11 C21 1.388(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.387(2) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.527(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.525(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.394(2) . ?
C21 H21 0.9500 . ?

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
C11 O1 C12 117.09(14) . . ?
C18 O2 C19 115.41(14) . . ?
C4 N1 C5 116.67(13) . . ?
C4 N1 C16 116.10(12) . . ?
C5 N1 C16 109.58(13) . . ?
C2 C1 H1 120.5 . . ?
C2 C1 C14 119.09(16) . . ?
C14 C1 H1 120.5 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.70(17) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.39(15) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 N1 122.15(14) . . ?
C3 C4 C15 118.79(15) . . ?
C15 C4 N1 118.99(15) . . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
N1 C5 C6 109.66(13) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C7 C6 C5 125.25(14) . . ?
C7 C6 C13 121.35(15) . . ?
C13 C6 C5 113.39(14) . . ?
C6 C7 C8 122.96(14) . . ?
C6 C7 C17 118.45(14) . . ?
C8 C7 C17 118.59(14) . . ?
C9 C8 C7 121.07(15) . . ?
C20 C8 C7 120.78(14) . . ?
C20 C8 C9 118.13(15) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.06(15) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.92(15) . . ?
C11 C10 H10 120.0 . . ?
O1 C11 C10 115.91(15) . . ?
O1 C11 C21 124.07(15) . . ?
C21 C11 C10 120.00(15) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C6 174.63(18) . . ?
C1 C14 H14 119.6 . . ?
C15 C14 C1 120.79(16) . . ?
C15 C14 H14 119.6 . . ?
C4 C15 H15 119.9 . . ?
C14 C15 C4 120.22(16) . . ?
C14 C15 H15 119.9 . . ?
N1 C16 H16A 110.1 . . ?
N1 C16 H16B 110.1 . . ?
N1 C16 C17 107.97(13) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C7 C17 C16 110.63(13) . . ?
C7 C17 H17 108.5 . . ?
C7 C17 C18 109.54(13) . . ?
C16 C17 H17 108.5 . . ?
C18 C17 C16 111.09(13) . . ?
C18 C17 H17 108.5 . . ?
O2 C18 C17 110.58(14) . . ?
O3 C18 O2 124.00(16) . . ?
O3 C18 C17 125.43(15) . . ?
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 . . ?
C8 C20 H20 119.4 . . ?
C8 C20 C21 121.29(15) . . ?
C21 C20 H20 119.4 . . ?
C11 C21 C20 119.57(15) . . ?
C11 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?

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
O1 C11 C21 C20 179.15(16) . . . . ?
N1 C4 C15 C14 -178.75(15) . . . . ?
N1 C5 C6 C7 -13.2(2) . . . . ?
N1 C5 C6 C13 168.14(14) . . . . ?
N1 C16 C17 C7 52.59(17) . . . . ?
N1 C16 C17 C18 -69.31(17) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C14 C15 C4 0.7(2) . . . . ?
C2 C1 C14 C15 0.5(2) . . . . ?
C2 C3 C4 N1 178.32(16) . . . . ?
C2 C3 C4 C15 1.2(2) . . . . ?
C3 C4 C15 C14 -1.5(2) . . . . ?
C4 N1 C5 C6 -175.05(13) . . . . ?
C4 N1 C16 C17 152.81(14) . . . . ?
C5 N1 C4 C3 -2.0(2) . . . . ?
C5 N1 C4 C15 175.15(15) . . . . ?
C5 N1 C16 C17 -72.39(16) . . . . ?
C5 C6 C7 C8 175.79(15) . . . . ?
C5 C6 C7 C17 -3.6(2) . . . . ?
C6 C7 C8 C9 127.29(18) . . . . ?
C6 C7 C8 C20 -54.4(2) . . . . ?
C6 C7 C17 C16 -16.3(2) . . . . ?
C6 C7 C17 C18 106.50(17) . . . . ?
C7 C8 C9 C10 179.94(16) . . . . ?
C7 C8 C20 C21 -178.60(16) . . . . ?
C7 C17 C18 O2 -171.30(13) . . . . ?
C7 C17 C18 O3 8.7(2) . . . . ?
C8 C7 C17 C16 164.30(14) . . . . ?
C8 C7 C17 C18 -72.90(18) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
C8 C20 C21 C11 -0.9(3) . . . . ?
C9 C8 C20 C21 -0.3(2) . . . . ?
C9 C10 C11 O1 -177.96(15) . . . . ?
C9 C10 C11 C21 0.6(3) . . . . ?
C10 C11 C21 C20 0.8(3) . . . . ?
C12 O1 C11 C10 177.99(16) . . . . ?
C12 O1 C11 C21 -0.5(2) . . . . ?
C13 C6 C7 C8 -5.6(3) . . . . ?
C13 C6 C7 C17 174.99(16) . . . . ?
C14 C1 C2 C3 -0.8(3) . . . . ?
C16 N1 C4 C3 129.61(16) . . . . ?
C16 N1 C4 C15 -53.3(2) . . . . ?
C16 N1 C5 C6 50.44(17) . . . . ?
C16 C17 C18 O2 -48.78(17) . . . . ?
C16 C17 C18 O3 131.26(18) . . . . ?
C17 C7 C8 C9 -53.3(2) . . . . ?
C17 C7 C8 C20 124.92(17) . . . . ?
C19 O2 C18 O3 -4.1(2) . . . . ?
C19 O2 C18 C17 175.97(14) . . . . ?
C20 C8 C9 C10 1.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
