# Electronic Supplementary Material (ESI) for Green 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_ljz-1_a
_database_code_depnum_ccdc_archive 'CCDC 2189691'
loop_
_audit_author_name
_audit_author_address
'Jian Huang'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H22 N2 O3, C H Cl3'
_chemical_formula_sum            'C24 H23 Cl3 N2 O3'
_chemical_formula_weight         493.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   5.8190(2)
_cell_length_b                   9.8242(4)
_cell_length_c                   20.3104(10)
_cell_angle_alpha                92.796(4)
_cell_angle_beta                 92.658(3)
_cell_angle_gamma                95.189(3)
_cell_volume                     1153.44(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5633
_cell_measurement_theta_min      3.7650
_cell_measurement_theta_max      28.9430

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.427
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0353
_diffrn_reflns_number            12533
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.520
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_full        25.096
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4077
_reflns_number_gt                3270
_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       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0559P)²+0.2380P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4077
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_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
Cl3 Cl 0.85112(12) 0.79889(7) 0.58838(3) 0.0725(2) Uani 1 1 d . . . . .
Cl2 Cl 0.50766(12) 0.74313(8) 0.68263(4) 0.0797(2) Uani 1 1 d . . . . .
Cl1 Cl 0.85941(14) 0.96944(7) 0.70737(4) 0.0833(3) Uani 1 1 d . . . . .
O2 O 0.8432(3) 0.86656(15) 0.43834(7) 0.0552(4) Uani 1 1 d . . . . .
O1 O 1.1528(3) 0.71007(16) 0.46369(7) 0.0576(4) Uani 1 1 d . . . . .
N2 N 0.7476(2) 0.45875(15) 0.21680(7) 0.0346(4) Uani 1 1 d . . . . .
N1 N 0.9235(3) 0.43823(15) 0.26125(8) 0.0378(4) Uani 1 1 d . . . . .
O3 O 0.3061(3) 0.3121(2) 0.02091(9) 0.0867(6) Uani 1 1 d . . . . .
C9 C 0.6286(3) 0.56888(18) 0.23395(9) 0.0348(4) Uani 1 1 d . . . . .
C10 C 0.4379(3) 0.59865(19) 0.19139(10) 0.0365(4) Uani 1 1 d . . . . .
C1 C 0.9140(3) 0.54001(18) 0.30729(9) 0.0356(4) Uani 1 1 d . . . . .
C8 C 0.7352(3) 0.62494(18) 0.29354(9) 0.0352(4) Uani 1 1 d . . . . .
C23 C 0.6975(3) 0.37421(19) 0.16072(9) 0.0361(4) Uani 1 1 d . . . . .
C15 C 0.3852(3) 0.5174(2) 0.13247(10) 0.0399(5) Uani 1 1 d . . . . .
C3 C 1.0282(3) 0.6740(2) 0.40600(10) 0.0418(5) Uani 1 1 d . . . . .
C2 C 1.0623(3) 0.5655(2) 0.36472(10) 0.0417(5) Uani 1 1 d . . . . .
H2 H 1.179383 0.509674 0.373876 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5213(3) 0.4027(2) 0.11772(9) 0.0388(5) Uani 1 1 d . . . . .
C6 C 0.8498(3) 0.7621(2) 0.39224(10) 0.0412(5) Uani 1 1 d . . . . .
C7 C 0.7054(3) 0.7383(2) 0.33734(10) 0.0406(5) Uani 1 1 d . . . . .
H7 H 0.589538 0.795257 0.328726 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8431(3) 0.2575(2) 0.15280(10) 0.0420(5) Uani 1 1 d . . . . .
H22A H 0.873814 0.222151 0.195781 0.050 Uiso 1 1 calc R U . . .
H22B H 0.990131 0.291099 0.136213 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7323(3) 0.1404(2) 0.10605(10) 0.0424(5) Uani 1 1 d . . . . .
C17 C 0.4753(4) 0.3087(2) 0.05802(11) 0.0499(5) Uani 1 1 d . . . . .
C11 C 0.3028(3) 0.7047(2) 0.20832(11) 0.0473(5) Uani 1 1 d . . . . .
H11 H 0.338353 0.757404 0.247363 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1973(4) 0.5518(2) 0.09150(11) 0.0497(6) Uani 1 1 d . . . . .
H14 H 0.161058 0.502528 0.051540 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6413(4) 0.2056(2) 0.04476(11) 0.0528(6) Uani 1 1 d . . . . .
H18A H 0.771203 0.249067 0.022990 0.063 Uiso 1 1 calc R U . . .
H18B H 0.566190 0.133898 0.014519 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1191(4) 0.7318(2) 0.16815(12) 0.0553(6) Uani 1 1 d . . . . .
H12 H 0.028416 0.801260 0.180258 0.066 Uiso 1 1 calc R U . . .
C24 C 0.7952(4) 0.8031(2) 0.67213(11) 0.0520(6) Uani 1 1 d . . . . .
H24 H 0.895414 0.742537 0.694241 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5372(4) 0.0609(2) 0.13962(12) 0.0585(6) Uani 1 1 d . . . . .
H20A H 0.423250 0.121454 0.151312 0.088 Uiso 1 1 calc R U . . .
H20B H 0.598269 0.023159 0.178730 0.088 Uiso 1 1 calc R U . . .
H20C H 0.467297 -0.011752 0.109942 0.088 Uiso 1 1 calc R U . . .
C13 C 0.0691(4) 0.6553(2) 0.10938(12) 0.0550(6) Uani 1 1 d . . . . .
H13 H -0.054073 0.675009 0.081714 0.066 Uiso 1 1 calc R U . . .
C21 C 0.9125(4) 0.0443(2) 0.08814(12) 0.0596(6) Uani 1 1 d . . . . .
H21A H 0.840704 -0.031916 0.060976 0.089 Uiso 1 1 calc R U . . .
H21B H 0.980208 0.011746 0.127696 0.089 Uiso 1 1 calc R U . . .
H21C H 1.030624 0.092373 0.064416 0.089 Uiso 1 1 calc R U . . .
C4 C 1.3150(4) 0.6190(3) 0.48469(12) 0.0637(7) Uani 1 1 d . . . . .
H4A H 1.237510 0.529212 0.487666 0.096 Uiso 1 1 calc R U . . .
H4B H 1.383696 0.650995 0.527165 0.096 Uiso 1 1 calc R U . . .
H4C H 1.433263 0.615512 0.453384 0.096 Uiso 1 1 calc R U . . .
C5 C 0.6725(4) 0.9587(2) 0.42836(13) 0.0614(6) Uani 1 1 d . . . . .
H5A H 0.692373 0.999951 0.386874 0.092 Uiso 1 1 calc R U . . .
H5B H 0.687644 1.028600 0.463387 0.092 Uiso 1 1 calc R U . . .
H5C H 0.521873 0.909836 0.428044 0.092 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
Cl3 C24 1.746(2) . ?
Cl2 C24 1.749(2) . ?
Cl1 C24 1.753(2) . ?
O2 C6 1.359(2) . ?
O2 C5 1.417(3) . ?
O1 C3 1.363(2) . ?
O1 C4 1.423(3) . ?
N2 N1 1.369(2) . ?
N2 C9 1.375(2) . ?
N2 C23 1.380(2) . ?
N1 C1 1.342(2) . ?
O3 C17 1.216(2) . ?
C9 C8 1.399(3) . ?
C9 C10 1.435(2) . ?
C10 C11 1.401(3) . ?
C10 C15 1.411(3) . ?
C1 C2 1.417(3) . ?
C1 C8 1.418(3) . ?
C8 C7 1.419(3) . ?
C23 C16 1.373(3) . ?
C23 C22 1.493(3) . ?
C15 C14 1.418(3) . ?
C15 C16 1.463(3) . ?
C3 C2 1.358(3) . ?
C3 C6 1.437(3) . ?
C2 H2 0.9300 . ?
C16 C17 1.486(3) . ?
C6 C7 1.362(3) . ?
C7 H7 0.9300 . ?
C22 C19 1.531(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C19 C21 1.518(3) . ?
C19 C18 1.523(3) . ?
C19 C20 1.525(3) . ?
C17 C18 1.486(3) . ?
C11 C12 1.368(3) . ?
C11 H11 0.9300 . ?
C14 C13 1.360(3) . ?
C14 H14 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9300 . ?
C24 H24 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C13 H13 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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
C6 O2 C5 117.31(17) . . ?
C3 O1 C4 116.77(17) . . ?
N1 N2 C9 113.70(15) . . ?
N1 N2 C23 121.82(15) . . ?
C9 N2 C23 124.47(15) . . ?
C1 N1 N2 103.08(14) . . ?
N2 C9 C8 105.61(15) . . ?
N2 C9 C10 118.48(17) . . ?
C8 C9 C10 135.90(18) . . ?
C11 C10 C15 120.20(17) . . ?
C11 C10 C9 120.87(18) . . ?
C15 C10 C9 118.92(17) . . ?
N1 C1 C2 125.86(17) . . ?
N1 C1 C8 113.18(16) . . ?
C2 C1 C8 120.96(17) . . ?
C9 C8 C1 104.42(16) . . ?
C9 C8 C7 135.80(17) . . ?
C1 C8 C7 119.77(17) . . ?
C16 C23 N2 118.57(18) . . ?
C16 C23 C22 125.71(18) . . ?
N2 C23 C22 115.72(16) . . ?
C10 C15 C14 116.94(19) . . ?
C10 C15 C16 119.09(16) . . ?
C14 C15 C16 123.96(19) . . ?
C2 C3 O1 124.91(18) . . ?
C2 C3 C6 121.75(17) . . ?
O1 C3 C6 113.34(17) . . ?
C3 C2 C1 117.91(18) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C23 C16 C15 120.40(18) . . ?
C23 C16 C17 116.36(18) . . ?
C15 C16 C17 123.21(17) . . ?
O2 C6 C7 125.43(18) . . ?
O2 C6 C3 113.69(17) . . ?
C7 C6 C3 120.88(18) . . ?
C6 C7 C8 118.72(18) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C23 C22 C19 113.67(16) . . ?
C23 C22 H22A 108.8 . . ?
C19 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C19 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C21 C19 C18 110.45(18) . . ?
C21 C19 C20 109.17(19) . . ?
C18 C19 C20 111.10(17) . . ?
C21 C19 C22 109.63(16) . . ?
C18 C19 C22 106.65(17) . . ?
C20 C19 C22 109.81(18) . . ?
O3 C17 C18 119.5(2) . . ?
O3 C17 C16 122.4(2) . . ?
C18 C17 C16 118.04(17) . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C14 C15 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C17 C18 C19 114.39(18) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
Cl3 C24 Cl2 110.22(12) . . ?
Cl3 C24 Cl1 110.16(12) . . ?
Cl2 C24 Cl1 111.28(13) . . ?
Cl3 C24 H24 108.4 . . ?
Cl2 C24 H24 108.4 . . ?
Cl1 C24 H24 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C13 C12 120.97(19) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
C9 N2 N1 C1 -0.5(2) . . . . ?
C23 N2 N1 C1 -179.96(16) . . . . ?
N1 N2 C9 C8 0.4(2) . . . . ?
C23 N2 C9 C8 179.93(16) . . . . ?
N1 N2 C9 C10 -179.00(15) . . . . ?
C23 N2 C9 C10 0.5(3) . . . . ?
N2 C9 C10 C11 176.38(17) . . . . ?
C8 C9 C10 C11 -2.9(3) . . . . ?
N2 C9 C10 C15 -2.4(3) . . . . ?
C8 C9 C10 C15 178.4(2) . . . . ?
N2 N1 C1 C2 -179.63(18) . . . . ?
N2 N1 C1 C8 0.3(2) . . . . ?
N2 C9 C8 C1 -0.23(19) . . . . ?
C10 C9 C8 C1 179.1(2) . . . . ?
N2 C9 C8 C7 178.6(2) . . . . ?
C10 C9 C8 C7 -2.1(4) . . . . ?
N1 C1 C8 C9 0.0(2) . . . . ?
C2 C1 C8 C9 179.89(17) . . . . ?
N1 C1 C8 C7 -179.14(17) . . . . ?
C2 C1 C8 C7 0.8(3) . . . . ?
N1 N2 C23 C16 -178.76(16) . . . . ?
C9 N2 C23 C16 1.8(3) . . . . ?
N1 N2 C23 C22 1.6(2) . . . . ?
C9 N2 C23 C22 -177.89(17) . . . . ?
C11 C10 C15 C14 2.1(3) . . . . ?
C9 C10 C15 C14 -179.14(17) . . . . ?
C11 C10 C15 C16 -176.72(17) . . . . ?
C9 C10 C15 C16 2.1(3) . . . . ?
C4 O1 C3 C2 -6.2(3) . . . . ?
C4 O1 C3 C6 172.99(19) . . . . ?
O1 C3 C2 C1 178.52(18) . . . . ?
C6 C3 C2 C1 -0.7(3) . . . . ?
N1 C1 C2 C3 179.71(19) . . . . ?
C8 C1 C2 C3 -0.2(3) . . . . ?
N2 C23 C16 C15 -2.1(3) . . . . ?
C22 C23 C16 C15 177.56(17) . . . . ?
N2 C23 C16 C17 179.77(16) . . . . ?
C22 C23 C16 C17 -0.6(3) . . . . ?
C10 C15 C16 C23 0.2(3) . . . . ?
C14 C15 C16 C23 -178.52(18) . . . . ?
C10 C15 C16 C17 178.20(18) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C5 O2 C6 C7 -0.2(3) . . . . ?
C5 O2 C6 C3 179.76(18) . . . . ?
C2 C3 C6 O2 -179.03(19) . . . . ?
O1 C3 C6 O2 1.7(3) . . . . ?
C2 C3 C6 C7 1.0(3) . . . . ?
O1 C3 C6 C7 -178.30(18) . . . . ?
O2 C6 C7 C8 179.64(18) . . . . ?
C3 C6 C7 C8 -0.4(3) . . . . ?
C9 C8 C7 C6 -179.2(2) . . . . ?
C1 C8 C7 C6 -0.5(3) . . . . ?
C16 C23 C22 C19 -20.6(3) . . . . ?
N2 C23 C22 C19 159.10(17) . . . . ?
C23 C22 C19 C21 166.29(18) . . . . ?
C23 C22 C19 C18 46.7(2) . . . . ?
C23 C22 C19 C20 -73.8(2) . . . . ?
C23 C16 C17 O3 170.1(2) . . . . ?
C15 C16 C17 O3 -8.0(3) . . . . ?
C23 C16 C17 C18 -8.5(3) . . . . ?
C15 C16 C17 C18 173.39(18) . . . . ?
C15 C10 C11 C12 -0.3(3) . . . . ?
C9 C10 C11 C12 -179.11(19) . . . . ?
C10 C15 C14 C13 -2.2(3) . . . . ?
C16 C15 C14 C13 176.50(19) . . . . ?
O3 C17 C18 C19 -139.4(2) . . . . ?
C16 C17 C18 C19 39.3(3) . . . . ?
C21 C19 C18 C17 -176.00(18) . . . . ?
C20 C19 C18 C17 62.7(2) . . . . ?
C22 C19 C18 C17 -56.9(2) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C15 C14 C13 C12 0.6(3) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.045

