# 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 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_exp_7608
_database_code_depnum_ccdc_archive 'CCDC 2150209'
loop_
_audit_author_name
_audit_author_address
'Jian Hao'
;Beijing University of Chemical Technolohy
China
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            
;
2-arylaminophenyl benzoate
;
_chemical_name_systematic        
;
 5-Methyl-2-((2,4,6-trinitrophenyl)amino)phenyl benzoate 
;
_chemical_formula_moiety         'C20 H14 N4 O8'
_chemical_formula_sum            'C20 H14 N4 O8'
_chemical_formula_weight         438.35
_chemical_melting_point          '169-170 deg'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4462(7)
_cell_length_b                   6.6861(4)
_cell_length_c                   23.1127(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.124(5)
_cell_angle_gamma                90.00
_cell_volume                     1904.04(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    113.10(14)
_cell_measurement_theta_max      25.9880
_cell_measurement_theta_min      4.4800
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8526
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113.10(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.8192
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   17.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00   41.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -99.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -53.00   72.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852    0.0000  120.0000 125

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   81.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  178.0000 -120.0000 44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0477901000
_diffrn_orient_matrix_UB_12      0.0590428000
_diffrn_orient_matrix_UB_13      -0.0047345000
_diffrn_orient_matrix_UB_21      0.0199926000
_diffrn_orient_matrix_UB_22      0.0492888000
_diffrn_orient_matrix_UB_23      -0.0234716000
_diffrn_orient_matrix_UB_31      -0.0251372000
_diffrn_orient_matrix_UB_32      -0.0730784000
_diffrn_orient_matrix_UB_33      -0.0196758000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2595
_reflns_number_total             3649
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0317P)²+0.4771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.12146(12) 0.6359(2) 0.12591(6) 0.0219(4) Uani 1 1 d . . .
O8 O 0.07857(14) 0.1394(3) 0.21005(6) 0.0328(4) Uani 1 1 d . . .
O3 O 0.10003(13) 0.0907(2) -0.01653(6) 0.0283(4) Uani 1 1 d . . .
O4 O 0.26178(13) 0.1396(3) -0.03747(6) 0.0363(5) Uani 1 1 d . . .
O1 O 0.09213(13) 0.6518(2) 0.02712(6) 0.0308(4) Uani 1 1 d . . .
O5 O 0.56454(13) 0.1736(3) 0.10922(7) 0.0371(4) Uani 1 1 d . . .
N2 N 0.19628(15) 0.1338(3) -0.00253(7) 0.0224(4) Uani 1 1 d . . .
N1 N 0.05416(15) 0.2466(3) 0.08351(7) 0.0226(4) Uani 1 1 d . . .
H1 H 0.0301 0.2139 0.0481 0.027 Uiso 1 1 d R . .
N3 N 0.50759(17) 0.2073(3) 0.14746(9) 0.0323(5) Uani 1 1 d . . .
C1 C 0.16178(18) 0.2186(3) 0.09935(9) 0.0195(5) Uani 1 1 d . . .
O7 O 0.17755(14) 0.3947(3) 0.24265(6) 0.0362(5) Uani 1 1 d . . .
C14 C 0.15374(19) 0.6576(3) 0.07206(9) 0.0216(5) Uani 1 1 d . . .
N4 N 0.15081(16) 0.2610(3) 0.20655(8) 0.0265(5) Uani 1 1 d . . .
C2 C 0.23512(18) 0.1733(3) 0.05914(9) 0.0195(5) Uani 1 1 d . . .
C15 C 0.27277(18) 0.6820(3) 0.07706(9) 0.0200(5) Uani 1 1 d . . .
C5 C 0.32485(19) 0.2415(3) 0.17375(9) 0.0233(5) Uani 1 1 d . . .
H5 H 0.3552 0.2651 0.2123 0.028 Uiso 1 1 calc R . .
C8 C 0.01507(18) 0.5674(3) 0.12884(8) 0.0214(5) Uani 1 1 d . . .
C7 C -0.01450(18) 0.3734(3) 0.11166(8) 0.0217(5) Uani 1 1 d . . .
C4 C 0.39006(19) 0.2060(3) 0.13128(9) 0.0240(5) Uani 1 1 d . . .
C16 C 0.33888(18) 0.6985(3) 0.13113(9) 0.0230(5) Uani 1 1 d . . .
H16 H 0.3078 0.7007 0.1654 0.028 Uiso 1 1 calc R . .
C6 C 0.21459(19) 0.2414(3) 0.15801(8) 0.0213(5) Uani 1 1 d . . .
C20 C 0.32053(19) 0.6794(3) 0.02602(9) 0.0241(5) Uani 1 1 d . . .
H20 H 0.2773 0.6685 -0.0101 0.029 Uiso 1 1 calc R . .
C9 C -0.05369(18) 0.6924(4) 0.15393(9) 0.0250(5) Uani 1 1 d . . .
H9 H -0.0310 0.8205 0.1656 0.030 Uiso 1 1 calc R . .
C10 C -0.15667(19) 0.6272(4) 0.16171(9) 0.0281(6) Uani 1 1 d . . .
C17 C 0.45030(19) 0.7114(3) 0.13367(10) 0.0276(6) Uani 1 1 d . . .
H17 H 0.4940 0.7224 0.1696 0.033 Uiso 1 1 calc R . .
C3 C 0.34620(18) 0.1689(3) 0.07432(9) 0.0218(5) Uani 1 1 d . . .
H3 H 0.3910 0.1411 0.0464 0.026 Uiso 1 1 calc R . .
O6 O 0.54375(15) 0.2430(3) 0.19849(7) 0.0531(6) Uani 1 1 d . . .
C12 C -0.11763(19) 0.3094(4) 0.11921(9) 0.0273(6) Uani 1 1 d . . .
H12 H -0.1402 0.1813 0.1075 0.033 Uiso 1 1 calc R . .
C18 C 0.4969(2) 0.7079(4) 0.08273(10) 0.0314(6) Uani 1 1 d . . .
H18 H 0.5719 0.7158 0.0845 0.038 Uiso 1 1 calc R . .
C11 C -0.18752(19) 0.4341(4) 0.14406(9) 0.0303(6) Uani 1 1 d . . .
H11 H -0.2561 0.3880 0.1490 0.036 Uiso 1 1 calc R . .
C13 C -0.2330(2) 0.7645(4) 0.18816(10) 0.0381(7) Uani 1 1 d . . .
H13A H -0.1926 0.8429 0.2185 0.057 Uiso 1 1 calc R . .
H13B H -0.2863 0.6861 0.2043 0.057 Uiso 1 1 calc R . .
H13C H -0.2688 0.8516 0.1585 0.057 Uiso 1 1 calc R . .
C19 C 0.4319(2) 0.6928(4) 0.02903(10) 0.0311(6) Uani 1 1 d . . .
H19 H 0.4635 0.6917 -0.0051 0.037 Uiso 1 1 calc R . .


_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
O2 C14 1.369(2) . ?
O2 C8 1.412(3) . ?
O8 N4 1.223(2) . ?
O3 N2 1.230(2) . ?
O4 N2 1.226(2) . ?
O1 C14 1.201(2) . ?
O5 N3 1.229(3) . ?
N2 C2 1.463(3) . ?
N1 H1 0.8601 . ?
N1 C1 1.351(3) . ?
N1 C7 1.424(3) . ?
N3 C4 1.458(3) . ?
N3 O6 1.225(2) . ?
C1 C2 1.424(3) . ?
C1 C6 1.429(3) . ?
O7 N4 1.236(2) . ?
C14 C15 1.479(3) . ?
N4 C6 1.469(3) . ?
C2 C3 1.378(3) . ?
C15 C16 1.400(3) . ?
C15 C20 1.394(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.380(3) . ?
C5 C6 1.369(3) . ?
C8 C7 1.391(3) . ?
C8 C9 1.381(3) . ?
C7 C12 1.387(3) . ?
C4 C3 1.375(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(3) . ?
C10 C11 1.392(3) . ?
C10 C13 1.511(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 H19 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
C14 O2 C8 118.41(16) . . ?
O3 N2 C2 118.29(18) . . ?
O4 N2 O3 123.19(17) . . ?
O4 N2 C2 118.49(18) . . ?
C1 N1 H1 114.9 . . ?
C1 N1 C7 126.49(18) . . ?
C7 N1 H1 115.9 . . ?
O5 N3 C4 118.29(19) . . ?
O6 N3 O5 123.9(2) . . ?
O6 N3 C4 117.8(2) . . ?
N1 C1 C2 123.72(18) . . ?
N1 C1 C6 123.2(2) . . ?
C2 C1 C6 113.0(2) . . ?
O2 C14 C15 111.11(17) . . ?
O1 C14 O2 123.3(2) . . ?
O1 C14 C15 125.5(2) . . ?
O8 N4 O7 124.51(19) . . ?
O8 N4 C6 118.22(19) . . ?
O7 N4 C6 117.18(19) . . ?
C1 C2 N2 121.35(19) . . ?
C3 C2 N2 115.19(19) . . ?
C3 C2 C1 123.44(19) . . ?
C16 C15 C14 122.30(19) . . ?
C20 C15 C14 118.34(19) . . ?
C20 C15 C16 119.3(2) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C4 118.63(19) . . ?
C7 C8 O2 120.1(2) . . ?
C9 C8 O2 117.7(2) . . ?
C9 C8 C7 122.0(2) . . ?
C8 C7 N1 122.3(2) . . ?
C12 C7 N1 120.0(2) . . ?
C12 C7 C8 117.6(2) . . ?
C5 C4 N3 119.09(19) . . ?
C3 C4 N3 119.7(2) . . ?
C3 C4 C5 121.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C1 C6 N4 120.6(2) . . ?
C5 C6 C1 124.2(2) . . ?
C5 C6 N4 115.25(18) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 118.3(2) . . ?
C9 C10 C13 120.4(2) . . ?
C11 C10 C13 121.2(2) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?

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
O2 C14 C15 C16 -5.5(3) . . . . ?
O2 C14 C15 C20 171.65(19) . . . . ?
O2 C8 C7 N1 -8.7(3) . . . . ?
O2 C8 C7 C12 175.66(18) . . . . ?
O2 C8 C9 C10 -175.46(17) . . . . ?
O8 N4 C6 C1 49.5(3) . . . . ?
O8 N4 C6 C5 -128.8(2) . . . . ?
O3 N2 C2 C1 -18.0(3) . . . . ?
O3 N2 C2 C3 163.8(2) . . . . ?
O4 N2 C2 C1 164.0(2) . . . . ?
O4 N2 C2 C3 -14.2(3) . . . . ?
O1 C14 C15 C16 176.4(2) . . . . ?
O1 C14 C15 C20 -6.5(3) . . . . ?
O5 N3 C4 C5 179.4(2) . . . . ?
O5 N3 C4 C3 -0.4(3) . . . . ?
N2 C2 C3 C4 179.46(19) . . . . ?
N1 C1 C2 N2 -6.3(3) . . . . ?
N1 C1 C2 C3 171.8(2) . . . . ?
N1 C1 C6 N4 11.4(3) . . . . ?
N1 C1 C6 C5 -170.4(2) . . . . ?
N1 C7 C12 C11 -176.99(19) . . . . ?
N3 C4 C3 C2 -178.3(2) . . . . ?
C1 N1 C7 C8 45.4(3) . . . . ?
C1 N1 C7 C12 -139.0(2) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
O7 N4 C6 C1 -133.7(2) . . . . ?
O7 N4 C6 C5 48.0(3) . . . . ?
C14 O2 C8 C7 66.9(3) . . . . ?
C14 O2 C8 C9 -118.8(2) . . . . ?
C14 C15 C16 C17 176.9(2) . . . . ?
C14 C15 C20 C19 -177.2(2) . . . . ?
C2 C1 C6 N4 -171.56(19) . . . . ?
C2 C1 C6 C5 6.6(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C20 C19 C18 0.3(4) . . . . ?
C5 C4 C3 C2 2.0(3) . . . . ?
C8 O2 C14 O1 12.0(3) . . . . ?
C8 O2 C14 C15 -166.19(18) . . . . ?
C8 C7 C12 C11 -1.2(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C13 -178.92(19) . . . . ?
C7 N1 C1 C2 -149.4(2) . . . . ?
C7 N1 C1 C6 27.3(3) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C7 C12 C11 C10 0.5(3) . . . . ?
C4 C5 C6 C1 -3.9(3) . . . . ?
C4 C5 C6 N4 174.33(19) . . . . ?
C16 C15 C20 C19 0.0(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C6 C1 C2 N2 176.71(19) . . . . ?
C6 C1 C2 C3 -5.2(3) . . . . ?
C6 C5 C4 N3 179.5(2) . . . . ?
C6 C5 C4 C3 -0.7(3) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
C9 C8 C7 N1 177.28(19) . . . . ?
C9 C8 C7 C12 1.6(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
O6 N3 C4 C5 -1.0(3) . . . . ?
O6 N3 C4 C3 179.3(2) . . . . ?
C13 C10 C11 C12 179.3(2) . . . . ?
