# 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 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mj22278_0m
_database_code_depnum_ccdc_archive 'CCDC 2234267'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 N O5'
_chemical_formula_sum            'C22 H19 N O5'
_chemical_formula_weight         377.38
_chemical_absolute_configuration rmad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.01130(10)
_cell_length_b                   13.9038(2)
_cell_length_c                   8.5163(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.3800(10)
_cell_angle_gamma                90
_cell_volume                     948.59(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    213
_cell_measurement_theta_max      54.931
_cell_measurement_theta_min      4.519
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.7971.
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    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20296
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.939
_diffrn_reflns_theta_min         4.517
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                3419
_reflns_number_total             3537
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.109
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details 
;
 Flack x determined using 1537 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+0.1112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0753
_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:
 C11(H11A,H11B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C17(H17), C18(H18), C19(H19),
 C20(H20)
2.c X=CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 0.5052(2) 0.40546(13) 0.34800(19) 0.0516(4) Uani 1 1 d . . . . .
O2 O 0.3377(2) 0.39720(13) 0.68392(19) 0.0568(5) Uani 1 1 d . . . . .
O3 O 0.37467(17) 0.44659(11) 0.93145(16) 0.0416(4) Uani 1 1 d . . . . .
O4 O 0.6668(2) 0.57959(12) 0.20438(17) 0.0494(4) Uani 1 1 d . . . . .
O5 O 0.4314(2) 0.64242(16) 0.2614(2) 0.0693(6) Uani 1 1 d . . . . .
N1 N 0.5546(2) 0.59609(12) 0.29509(19) 0.0362(4) Uani 1 1 d . . . . .
C1 C 0.5758(2) 0.55699(13) 0.4626(2) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.5940(2) 0.44679(15) 0.4414(2) 0.0354(4) Uani 1 1 d . . . . .
C3 C 0.7162(3) 0.39945(16) 0.5401(3) 0.0475(5) Uani 1 1 d . . . . .
H3 H 0.713580 0.332093 0.549220 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8326(3) 0.44885(17) 0.6187(3) 0.0473(5) Uani 1 1 d . . . . .
H4 H 0.910083 0.414451 0.680208 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8458(2) 0.55278(15) 0.6142(2) 0.0353(4) Uani 1 1 d . . . . .
C6 C 0.9764(3) 0.6001(2) 0.6902(3) 0.0500(6) Uani 1 1 d . . . . .
H6 H 1.055100 0.564377 0.748156 0.060 Uiso 1 1 calc R U . . .
C7 C 0.9918(3) 0.6988(2) 0.6814(3) 0.0563(6) Uani 1 1 d . . . . .
H7 H 1.080950 0.730015 0.732502 0.068 Uiso 1 1 calc R U . . .
C8 C 0.8766(3) 0.75121(18) 0.5978(3) 0.0538(6) Uani 1 1 d . . . . .
H8 H 0.888298 0.818322 0.590330 0.065 Uiso 1 1 calc R U . . .
C9 C 0.7435(3) 0.70616(14) 0.5246(3) 0.0398(5) Uani 1 1 d . . . . .
H9 H 0.664084 0.742830 0.469137 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7267(2) 0.60707(14) 0.5327(2) 0.0289(4) Uani 1 1 d . . . . .
C11 C 0.4157(2) 0.58008(15) 0.5552(2) 0.0338(4) Uani 1 1 d . . . . .
H11A H 0.390030 0.648582 0.542689 0.041 Uiso 1 1 calc R U . . .
H11B H 0.322744 0.543524 0.509488 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4270(2) 0.55743(14) 0.7282(2) 0.0336(4) Uani 1 1 d . . . . .
C13 C 0.4708(4) 0.62260(19) 0.8326(3) 0.0585(7) Uani 1 1 d . . . . .
H13A H 0.470760 0.607267 0.940056 0.070 Uiso 1 1 calc R U . . .
H13B H 0.502083 0.684516 0.799627 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3767(2) 0.45872(15) 0.7760(2) 0.0339(4) Uani 1 1 d . . . . .
C15 C 0.3160(3) 0.35389(15) 0.9885(3) 0.0398(5) Uani 1 1 d . . . . .
H15A H 0.349348 0.346536 1.098721 0.048 Uiso 1 1 calc R U . . .
H15B H 0.370094 0.302608 0.928429 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1295(2) 0.34235(13) 0.9751(2) 0.0335(4) Uani 1 1 d . . . . .
C17 C 0.0665(3) 0.26720(15) 0.8848(3) 0.0409(5) Uani 1 1 d . . . . .
H17 H 0.141113 0.227165 0.830606 0.049 Uiso 1 1 calc R U . . .
C18 C -0.1021(3) 0.24991(16) 0.8727(3) 0.0505(6) Uani 1 1 d . . . . .
H18 H -0.142425 0.198202 0.812294 0.061 Uiso 1 1 calc R U . . .
C19 C -0.2105(3) 0.30935(19) 0.9502(3) 0.0553(6) Uani 1 1 d . . . . .
H19 H -0.326127 0.298616 0.942266 0.066 Uiso 1 1 calc R U . . .
C20 C -0.1513(3) 0.38465(19) 1.0397(3) 0.0549(6) Uani 1 1 d . . . . .
H20 H -0.227534 0.424835 1.091506 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0196(3) 0.40265(16) 1.0552(3) 0.0417(5) Uani 1 1 d . . . . .
C22 C 0.0810(4) 0.48424(19) 1.1549(4) 0.0666(7) Uani 1 1 d . . . . .
H22A H 0.175798 0.463023 1.217282 0.100 Uiso 1 1 calc R U . . .
H22B H -0.007607 0.505327 1.223857 0.100 Uiso 1 1 calc R U . . .
H22C H 0.114611 0.537186 1.087975 0.100 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 C2 1.209(2) . ?
O2 C14 1.200(3) . ?
O3 C14 1.335(2) . ?
O3 C15 1.456(2) . ?
O4 N1 1.212(2) . ?
O5 N1 1.211(2) . ?
N1 C1 1.535(2) . ?
C1 C2 1.550(3) . ?
C1 C10 1.514(2) . ?
C1 C11 1.544(2) . ?
C2 C3 1.444(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.335(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.449(3) . ?
C5 C6 1.392(3) . ?
C5 C10 1.398(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.380(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.371(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9400 . ?
C9 C10 1.386(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.509(3) . ?
C12 C13 1.315(3) . ?
C12 C14 1.488(3) . ?
C13 H13A 0.9400 . ?
C13 H13B 0.9400 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.506(3) . ?
C16 C17 1.390(3) . ?
C16 C21 1.397(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9400 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.397(3) . ?
C21 C22 1.498(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?

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
C14 O3 C15 116.64(16) . . ?
O4 N1 C1 116.57(16) . . ?
O5 N1 O4 123.85(17) . . ?
O5 N1 C1 119.56(17) . . ?
N1 C1 C2 104.58(14) . . ?
N1 C1 C11 108.28(14) . . ?
C10 C1 N1 106.65(14) . . ?
C10 C1 C2 115.16(16) . . ?
C10 C1 C11 111.53(15) . . ?
C11 C1 C2 110.14(15) . . ?
O1 C2 C1 119.42(19) . . ?
O1 C2 C3 124.0(2) . . ?
C3 C2 C1 116.52(17) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 118.3 . . ?
C3 C4 C5 123.4(2) . . ?
C5 C4 H4 118.3 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 C10 118.97(19) . . ?
C10 C5 C4 120.12(19) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C1 119.21(16) . . ?
C9 C10 C1 121.01(17) . . ?
C9 C10 C5 119.68(18) . . ?
C1 C11 H11A 108.7 . . ?
C1 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C1 114.25(15) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C13 C12 C11 122.00(19) . . ?
C13 C12 C14 121.49(19) . . ?
C14 C12 C11 116.42(16) . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
O2 C14 O3 123.58(19) . . ?
O2 C14 C12 123.26(19) . . ?
O3 C14 C12 113.13(16) . . ?
O3 C15 H15A 109.0 . . ?
O3 C15 H15B 109.0 . . ?
O3 C15 C16 113.04(16) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C17 C16 C15 118.56(18) . . ?
C17 C16 C21 119.55(19) . . ?
C21 C16 C15 121.85(19) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.5(2) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 117.9(2) . . ?
C16 C21 C22 121.7(2) . . ?
C20 C21 C22 120.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
O1 C2 C3 C4 166.9(2) . . . . ?
O3 C15 C16 C17 120.52(19) . . . . ?
O3 C15 C16 C21 -61.8(3) . . . . ?
O4 N1 C1 C2 -59.1(2) . . . . ?
O4 N1 C1 C10 63.4(2) . . . . ?
O4 N1 C1 C11 -176.48(17) . . . . ?
O5 N1 C1 C2 122.4(2) . . . . ?
O5 N1 C1 C10 -115.2(2) . . . . ?
O5 N1 C1 C11 5.0(2) . . . . ?
N1 C1 C2 O1 -41.8(2) . . . . ?
N1 C1 C2 C3 139.68(17) . . . . ?
N1 C1 C10 C5 -134.30(17) . . . . ?
N1 C1 C10 C9 49.3(2) . . . . ?
N1 C1 C11 C12 -172.41(15) . . . . ?
C1 C2 C3 C4 -14.7(3) . . . . ?
C1 C11 C12 C13 93.8(3) . . . . ?
C1 C11 C12 C14 -89.5(2) . . . . ?
C2 C1 C10 C5 -18.8(2) . . . . ?
C2 C1 C10 C9 164.81(18) . . . . ?
C2 C1 C11 C12 73.8(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -175.7(2) . . . . ?
C3 C4 C5 C10 4.2(4) . . . . ?
C4 C5 C6 C7 177.9(2) . . . . ?
C4 C5 C10 C1 5.7(3) . . . . ?
C4 C5 C10 C9 -177.9(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C5 C10 C1 -174.35(19) . . . . ?
C6 C5 C10 C9 2.1(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C8 C9 C10 C1 175.85(19) . . . . ?
C8 C9 C10 C5 -0.5(3) . . . . ?
C10 C1 C2 O1 -158.53(18) . . . . ?
C10 C1 C2 C3 23.0(2) . . . . ?
C10 C1 C11 C12 -55.4(2) . . . . ?
C10 C5 C6 C7 -2.1(3) . . . . ?
C11 C1 C2 O1 74.3(2) . . . . ?
C11 C1 C2 C3 -104.2(2) . . . . ?
C11 C1 C10 C5 107.66(19) . . . . ?
C11 C1 C10 C9 -68.7(2) . . . . ?
C11 C12 C14 O2 4.1(3) . . . . ?
C11 C12 C14 O3 -174.03(16) . . . . ?
C13 C12 C14 O2 -179.2(2) . . . . ?
C13 C12 C14 O3 2.7(3) . . . . ?
C14 O3 C15 C16 -74.6(2) . . . . ?
C15 O3 C14 O2 -2.1(3) . . . . ?
C15 O3 C14 C12 176.02(16) . . . . ?
C15 C16 C17 C18 177.2(2) . . . . ?
C15 C16 C21 C20 -178.0(2) . . . . ?
C15 C16 C21 C22 2.0(3) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
C17 C16 C21 C22 179.6(2) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
C19 C20 C21 C22 -179.2(2) . . . . ?
C21 C16 C17 C18 -0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
