# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_yzy-11
_database_code_depnum_ccdc_archive 'CCDC 2223869'
loop_
_audit_author_name
_audit_author_address
'GAOXUEZHI gao'
;ningxia university
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H23 Br2 N O3'
_chemical_formula_sum            'C22 H23 Br2 N O3'
_chemical_formula_weight         509.23
_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'
Br Br -0.2901 2.4595 '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      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                   8.149(3)
_cell_length_b                   9.669(3)
_cell_length_c                   14.769(4)
_cell_angle_alpha                101.961(9)
_cell_angle_beta                 96.161(10)
_cell_angle_gamma                95.866(10)
_cell_volume                     1122.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6760
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.631
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1431 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.8166.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21353
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_min         1.422
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                3227
_reflns_number_total             4612
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.113
_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)+(0.0915P)²+0.1247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1575
_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. Restrained distances
 C6-C7
 1.4 with sigma of 0.02
 H6-H7B
 2.1 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C20(H20),
 C22(H22)
3.d X=CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_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
Br1 Br 0.88350(7) 0.15685(5) 0.51098(4) 0.0958(2) Uani 1 1 d . . . . .
Br2 Br 0.66196(6) 0.69712(5) 0.58974(3) 0.0844(2) Uani 1 1 d . . . . .
C1 C 0.4788(10) 0.9265(8) 0.3419(7) 0.180(4) Uani 1 1 d . . . . .
H1A H 0.592302 0.943938 0.331020 0.270 Uiso 1 1 calc R U . . .
H1B H 0.475717 0.899390 0.400709 0.270 Uiso 1 1 calc R U . . .
H1C H 0.426946 1.011520 0.343024 0.270 Uiso 1 1 calc R U . . .
C2 C 0.3899(9) 0.8122(7) 0.2675(5) 0.133(2) Uani 1 1 d . . . . .
H2A H 0.391761 0.838745 0.207748 0.160 Uiso 1 1 calc R U . . .
H2B H 0.274790 0.793963 0.277725 0.160 Uiso 1 1 calc R U . . .
C3 C 0.4861(5) 0.6054(5) 0.1866(3) 0.0770(11) Uani 1 1 d . . . . .
C4 C 0.5734(4) 0.4780(4) 0.1977(2) 0.0620(8) Uani 1 1 d . . . . .
H4 H 0.553434 0.456451 0.257901 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5037(5) 0.3454(5) 0.1212(3) 0.0804(11) Uani 1 1 d . . . . .
H5 H 0.516590 0.367304 0.060317 0.096 Uiso 1 1 calc R U . . .
C6 C 0.5969(9) 0.2269(6) 0.1318(4) 0.133(3) Uani 1 1 d D . . . .
H6 H 0.625127 0.225137 0.194264 0.160 Uiso 1 1 calc DR U . . .
C7 C 0.6448(13) 0.1339(11) 0.0819(8) 0.279(8) Uani 1 1 d D . . . .
H7A H 0.624217 0.124188 0.017568 0.335 Uiso 1 1 calc R U . . .
H7B H 0.703475 0.069476 0.106418 0.335 Uiso 1 1 calc DR U . . .
C8 C 0.3178(7) 0.3084(8) 0.1261(4) 0.132(2) Uani 1 1 d . . . . .
H8A H 0.303596 0.284293 0.184910 0.198 Uiso 1 1 calc R U . . .
H8B H 0.272304 0.228802 0.076205 0.198 Uiso 1 1 calc R U . . .
H8C H 0.261102 0.389071 0.120325 0.198 Uiso 1 1 calc R U . . .
C9 C 0.8182(5) 0.5649(4) 0.1220(2) 0.0735(10) Uani 1 1 d . . . . .
H9A H 0.727336 0.553187 0.071857 0.088 Uiso 1 1 calc R U . . .
H9B H 0.899570 0.504164 0.099494 0.088 Uiso 1 1 calc R U . . .
C10 C 0.8981(5) 0.7183(4) 0.1458(3) 0.0667(9) Uani 1 1 d . . . . .
C11 C 0.8884(6) 0.8122(5) 0.2273(4) 0.0917(14) Uani 1 1 d . . . . .
H11 H 0.829641 0.780260 0.271208 0.110 Uiso 1 1 calc R U . . .
C12 C 0.9619(7) 0.9530(5) 0.2479(4) 0.1072(16) Uani 1 1 d . . . . .
H12 H 0.953136 1.012801 0.304779 0.129 Uiso 1 1 calc R U . . .
C13 C 1.0460(7) 1.0027(6) 0.1850(5) 0.1119(18) Uani 1 1 d . . . . .
H13 H 1.093345 1.097374 0.196956 0.134 Uiso 1 1 calc R U . . .
C14 C 1.0601(7) 0.9104(7) 0.1031(5) 0.120(2) Uani 1 1 d . . . . .
H14 H 1.118832 0.943075 0.059422 0.143 Uiso 1 1 calc R U . . .
C15 C 0.9897(6) 0.7712(6) 0.0840(3) 0.0944(14) Uani 1 1 d . . . . .
H15 H 1.003701 0.710854 0.028371 0.113 Uiso 1 1 calc R U . . .
C16 C 0.8689(5) 0.4876(4) 0.2658(2) 0.0607(8) Uani 1 1 d . . . . .
C17 C 0.8169(4) 0.4618(4) 0.3561(2) 0.0565(8) Uani 1 1 d . . . . .
C18 C 0.8550(4) 0.3387(4) 0.3844(3) 0.0638(9) Uani 1 1 d . . . . .
H18 H 0.897452 0.267751 0.344255 0.077 Uiso 1 1 calc R U . . .
C19 C 0.8291(5) 0.3235(4) 0.4723(3) 0.0659(9) Uani 1 1 d . . . . .
C20 C 0.7712(4) 0.4270(4) 0.5352(2) 0.0633(9) Uani 1 1 d . . . . .
H20 H 0.757151 0.416209 0.595087 0.076 Uiso 1 1 calc R U . . .
C21 C 0.7348(4) 0.5479(4) 0.5049(2) 0.0571(8) Uani 1 1 d . . . . .
C22 C 0.7541(4) 0.5658(4) 0.4163(2) 0.0585(8) Uani 1 1 d . . . . .
H22 H 0.725023 0.646980 0.397440 0.070 Uiso 1 1 calc R U . . .
N1 N 0.7540(4) 0.5179(3) 0.20160(18) 0.0603(7) Uani 1 1 d . . . . .
O1 O 0.4723(4) 0.6843(3) 0.2678(2) 0.0881(8) Uani 1 1 d . . . . .
O2 O 0.4364(6) 0.6303(5) 0.1131(2) 0.1339(16) Uani 1 1 d . . . . .
O3 O 1.0151(4) 0.4896(4) 0.2546(2) 0.0898(9) 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
Br1 C19 1.895(3) . ?
Br2 C21 1.895(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.454(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O1 1.467(6) . ?
C3 C4 1.512(5) . ?
C3 O1 1.304(5) . ?
C3 O2 1.198(5) . ?
C4 H4 0.9800 . ?
C4 C5 1.534(5) . ?
C4 N1 1.475(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.463(8) . ?
C5 C8 1.534(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.168(9) . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(5) . ?
C9 N1 1.472(4) . ?
C10 C11 1.364(6) . ?
C10 C15 1.382(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.348(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.503(5) . ?
C16 N1 1.357(4) . ?
C16 O3 1.219(4) . ?
C17 C18 1.394(5) . ?
C17 C22 1.377(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(5) . ?
C19 C20 1.375(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(5) . ?
C21 C22 1.378(5) . ?
C22 H22 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C1 C2 O1 108.0(6) . . ?
H2A C2 H2B 108.4 . . ?
O1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
O1 C3 C4 110.9(3) . . ?
O2 C3 C4 124.5(4) . . ?
O2 C3 O1 124.6(4) . . ?
C3 C4 H4 107.7 . . ?
C3 C4 C5 111.9(3) . . ?
C5 C4 H4 107.7 . . ?
N1 C4 C3 108.5(3) . . ?
N1 C4 H4 107.7 . . ?
N1 C4 C5 113.2(3) . . ?
C4 C5 H5 108.6 . . ?
C6 C5 C4 110.1(3) . . ?
C6 C5 H5 108.6 . . ?
C6 C5 C8 111.7(5) . . ?
C8 C5 C4 109.2(4) . . ?
C8 C5 H5 108.6 . . ?
C5 C6 H6 111.9 . . ?
C7 C6 C5 136.3(9) . . ?
C7 C6 H6 111.9 . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N1 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
N1 C9 C10 113.4(3) . . ?
C11 C10 C9 123.9(3) . . ?
C11 C10 C15 115.7(4) . . ?
C15 C10 C9 120.4(4) . . ?
C10 C11 H11 118.4 . . ?
C10 C11 C12 123.2(4) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.5(5) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(5) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.4(5) . . ?
C14 C15 H15 119.3 . . ?
N1 C16 C17 119.1(3) . . ?
O3 C16 C17 119.0(3) . . ?
O3 C16 N1 121.7(3) . . ?
C18 C17 C16 118.7(3) . . ?
C22 C17 C16 121.0(3) . . ?
C22 C17 C18 119.8(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 Br1 118.9(3) . . ?
C18 C19 C20 122.7(3) . . ?
C20 C19 Br1 118.4(3) . . ?
C19 C20 H20 121.6 . . ?
C19 C20 C21 116.7(3) . . ?
C21 C20 H20 121.6 . . ?
C20 C21 Br2 118.7(3) . . ?
C22 C21 Br2 118.7(3) . . ?
C22 C21 C20 122.6(3) . . ?
C17 C22 C21 119.1(3) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C9 N1 C4 119.3(3) . . ?
C16 N1 C4 123.3(3) . . ?
C16 N1 C9 116.1(3) . . ?
C3 O1 C2 116.8(4) . . ?

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
Br1 C19 C20 C21 179.2(3) . . . . ?
Br2 C21 C22 C17 176.0(2) . . . . ?
C1 C2 O1 C3 -140.5(6) . . . . ?
C3 C4 C5 C6 177.2(4) . . . . ?
C3 C4 C5 C8 -59.8(5) . . . . ?
C3 C4 N1 C9 -59.7(4) . . . . ?
C3 C4 N1 C16 133.8(3) . . . . ?
C4 C3 O1 C2 180.0(5) . . . . ?
C4 C5 C6 C7 -141.9(12) . . . . ?
C5 C4 N1 C9 65.1(4) . . . . ?
C5 C4 N1 C16 -101.4(4) . . . . ?
C8 C5 C6 C7 96.7(13) . . . . ?
C9 C10 C11 C12 -179.7(5) . . . . ?
C9 C10 C15 C14 178.6(5) . . . . ?
C10 C9 N1 C4 115.3(4) . . . . ?
C10 C9 N1 C16 -77.2(4) . . . . ?
C10 C11 C12 C13 0.8(9) . . . . ?
C11 C10 C15 C14 -2.3(7) . . . . ?
C11 C12 C13 C14 -1.8(9) . . . . ?
C12 C13 C14 C15 0.7(10) . . . . ?
C13 C14 C15 C10 1.4(9) . . . . ?
C15 C10 C11 C12 1.2(7) . . . . ?
C16 C17 C18 C19 171.0(3) . . . . ?
C16 C17 C22 C21 -168.9(3) . . . . ?
C17 C16 N1 C4 -22.8(5) . . . . ?
C17 C16 N1 C9 170.3(3) . . . . ?
C17 C18 C19 Br1 -179.3(3) . . . . ?
C17 C18 C19 C20 -1.9(5) . . . . ?
C18 C17 C22 C21 2.0(5) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C19 C20 C21 Br2 -177.8(2) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C21 C22 C17 -2.1(5) . . . . ?
C22 C17 C18 C19 -0.1(5) . . . . ?
N1 C4 C5 C6 54.2(5) . . . . ?
N1 C4 C5 C8 177.2(4) . . . . ?
N1 C9 C10 C11 -10.4(6) . . . . ?
N1 C9 C10 C15 168.7(4) . . . . ?
N1 C16 C17 C18 128.5(3) . . . . ?
N1 C16 C17 C22 -60.5(5) . . . . ?
O1 C3 C4 C5 144.8(4) . . . . ?
O1 C3 C4 N1 -89.6(4) . . . . ?
O2 C3 C4 C5 -35.2(6) . . . . ?
O2 C3 C4 N1 90.4(5) . . . . ?
O2 C3 O1 C2 -0.1(8) . . . . ?
O3 C16 C17 C18 -56.0(5) . . . . ?
O3 C16 C17 C22 115.0(4) . . . . ?
O3 C16 N1 C4 161.8(4) . . . . ?
O3 C16 N1 C9 -5.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
