# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_VF_3_080925_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2497609'
loop_
_audit_author_name
_audit_author_address
'VIT Vellore'
;VIT, Vellore
India
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-1 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C20 H15 N O'
_chemical_formula_moiety         'C20 H15 N O'
_chemical_formula_weight         285.33
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   19.4678(12)
_cell_length_b                   9.9325(6)
_cell_length_c                   17.6055(11)
_cell_angle_alpha                90
_cell_angle_beta                 119.287(2)
_cell_angle_gamma                90
_cell_volume                     2969.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    300.15
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.3756
_cell_measurement_theta_max      28.0323
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.7648
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.985
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      300(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'FIXED CHI diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.727 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 190.2; len= 186.0; end= 376.2 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 102.001 deg chi=  54.727 deg] 
measure for 6.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 190.2; len= 186.0; end= 376.2 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 203.999 deg chi=  54.727 deg] 
measure for 6.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 190.2; len= 186.0; end= 376.2 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 153.000 deg chi=  54.727 deg] 
measure for 6.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 190.2; len= 186.0; end= 376.2 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 255.001 deg chi=  54.727 deg] 
measure for 6.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.727 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 4824.0
_diffrn_reflns_number            26997
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_bruker_av_norm_I  4322.43
_diffrn_reflns_bruker_number_gt  23990
_reflns_number_total             3705
_reflns_number_gt                2070
_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       'Bruker Instrument Service v6.2.15'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0500P)²+0.1900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3705
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2636
_refine_ls_wR_factor_gt          0.2315
_refine_ls_goodness_of_fit_ref   2.586
_refine_ls_restrained_S_all      2.586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0036(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 50.0 0.0 0.0 180.0 54.7269 1.0 180 1.0 0.71073 50.0 1.4 300.15
Omega 50.0 6.4885 -169.836 102.0 54.727 1.0 186 6.0 0.71073 50.0 1.4 300.15
Omega 50.0 6.4885 -169.836 -156.0 54.727 1.0 186 6.0 0.71073 50.0 1.4 300.15
Omega 50.0 6.4885 -169.836 153.0 54.727 1.0 186 6.0 0.71073 50.0 1.4 300.15
Omega 50.0 6.4885 -169.836 -105.0 54.727 1.0 186 6.0 0.71073 50.0 1.4 300.15

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 0.38330(11) 0.00530(18) 0.31173(11) 0.0689(6) Uani 1 1 d . . . . .
N1 N 0.34785(13) 0.5283(2) 0.40227(13) 0.0612(6) Uani 1 1 d . . . . .
C1 C 0.34855(14) 0.7091(3) 0.49350(16) 0.0547(7) Uani 1 1 d . . . . .
C2 C 0.33059(16) 0.8200(3) 0.44004(18) 0.0651(8) Uani 1 1 d . . . . .
H2 H 0.323645 0.811700 0.384098 0.078 Uiso 1 1 calc R U . . .
C3 C 0.32312(17) 0.9434(3) 0.4710(2) 0.0707(8) Uani 1 1 d . . . . .
H3 H 0.310096 1.018731 0.435229 0.085 Uiso 1 1 calc R U . . .
C4 C 0.33474(18) 0.9563(3) 0.5545(2) 0.0724(8) Uani 1 1 d . . . . .
H4 H 0.329537 1.040355 0.574365 0.087 Uiso 1 1 calc R U . . .
C5 C 0.35407(16) 0.8457(3) 0.60897(19) 0.0654(8) Uani 1 1 d . . . . .
H5 H 0.362089 0.854823 0.665303 0.079 Uiso 1 1 calc R U . . .
C6 C 0.36125(14) 0.7213(3) 0.57822(16) 0.0564(7) Uani 1 1 d . . . . .
C7 C 0.37664(15) 0.5866(3) 0.61748(16) 0.0560(7) Uani 1 1 d . . . . .
C8 C 0.37361(14) 0.4917(3) 0.55698(15) 0.0543(7) Uani 1 1 d . . . . .
C9 C 0.35681(14) 0.5658(3) 0.47554(15) 0.0529(7) Uani 1 1 d . . . . .
C10 C 0.38900(17) 0.5474(3) 0.69834(17) 0.0677(8) Uani 1 1 d . . . . .
H10 H 0.392671 0.611025 0.738901 0.081 Uiso 1 1 calc R U . . .
C11 C 0.39578(19) 0.4124(3) 0.71783(19) 0.0760(9) Uani 1 1 d . . . . .
H11 H 0.403528 0.384474 0.771882 0.091 Uiso 1 1 calc R U . . .
C12 C 0.39123(19) 0.3179(3) 0.65821(19) 0.0765(9) Uani 1 1 d . . . . .
H12 H 0.395673 0.227015 0.672487 0.092 Uiso 1 1 calc R U . . .
C13 C 0.38020(17) 0.3562(3) 0.57769(18) 0.0680(8) Uani 1 1 d . . . . .
H13 H 0.377238 0.291770 0.537852 0.082 Uiso 1 1 calc R U . . .
C14 C 0.35817(15) 0.3919(3) 0.38517(15) 0.0563(7) Uani 1 1 d . . . . .
C15 C 0.29514(15) 0.3188(3) 0.32378(16) 0.0618(7) Uani 1 1 d . . . . .
H15 H 0.245116 0.356901 0.297225 0.074 Uiso 1 1 calc R U . . .
C16 C 0.30497(15) 0.1906(3) 0.30118(16) 0.0612(7) Uani 1 1 d . . . . .
H16 H 0.261673 0.142084 0.260531 0.073 Uiso 1 1 calc R U . . .
C17 C 0.37961(15) 0.1338(3) 0.33913(16) 0.0556(7) Uani 1 1 d . . . . .
C18 C 0.44301(16) 0.2049(3) 0.39883(17) 0.0621(7) Uani 1 1 d . . . . .
H18 H 0.493163 0.167466 0.423739 0.075 Uiso 1 1 calc R U . . .
C19 C 0.43239(16) 0.3336(3) 0.42233(17) 0.0657(8) Uani 1 1 d . . . . .
H19 H 0.475690 0.381447 0.463595 0.079 Uiso 1 1 calc R U . . .
C20 C 0.4573(2) -0.0587(3) 0.3515(2) 0.0922(10) Uani 1 1 d . . . . .
H20A H 0.451639 -0.148813 0.329511 0.138 Uiso 1 1 calc R U . . .
H20B H 0.477797 -0.061362 0.413362 0.138 Uiso 1 1 calc R U . . .
H20C H 0.492826 -0.009486 0.338653 0.138 Uiso 1 1 calc R U . . .


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 C17 1.379(3) . ?
O1 C20 1.408(4) . ?
N1 C9 1.270(3) . ?
N1 C14 1.424(3) . ?
C1 C2 1.378(4) . ?
C1 C6 1.393(3) . ?
C1 C9 1.484(3) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.468(4) . ?
C7 C10 1.379(4) . ?
C7 C8 1.402(3) . ?
C8 C13 1.384(4) . ?
C8 C9 1.499(3) . ?
C10 C11 1.374(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.380(4) . ?
C14 C19 1.388(4) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(4) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C17 O1 C20 117.4(2) . . ?
C9 N1 C14 122.1(2) . . ?
C2 C1 C6 121.0(2) . . ?
C2 C1 C9 129.7(2) . . ?
C6 C1 C9 109.3(2) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C7 131.8(2) . . ?
C1 C6 C7 108.3(2) . . ?
C10 C7 C8 121.0(3) . . ?
C10 C7 C6 129.5(2) . . ?
C8 C7 C6 109.4(2) . . ?
C13 C8 C7 119.3(2) . . ?
C13 C8 C9 132.7(2) . . ?
C7 C8 C9 107.7(2) . . ?
N1 C9 C1 121.5(2) . . ?
N1 C9 C8 133.2(2) . . ?
C1 C9 C8 105.3(2) . . ?
C11 C10 C7 118.7(3) . . ?
C11 C10 H10 120.6 . . ?
C7 C10 H10 120.6 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C8 C13 H13 120.4 . . ?
C15 C14 C19 118.2(2) . . ?
C15 C14 N1 120.2(2) . . ?
C19 C14 N1 121.3(2) . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 O1 124.5(2) . . ?
C18 C17 C16 120.0(2) . . ?
O1 C17 C16 115.4(2) . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.0(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C6 C1 C2 C3 -1.8(4) . . . . ?
C9 C1 C2 C3 177.4(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C7 -176.4(3) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
C9 C1 C6 C5 -177.9(2) . . . . ?
C2 C1 C6 C7 178.3(2) . . . . ?
C9 C1 C6 C7 -1.1(3) . . . . ?
C5 C6 C7 C10 -0.6(5) . . . . ?
C1 C6 C7 C10 -176.9(3) . . . . ?
C5 C6 C7 C8 176.4(3) . . . . ?
C1 C6 C7 C8 0.2(3) . . . . ?
C10 C7 C8 C13 2.4(4) . . . . ?
C6 C7 C8 C13 -174.9(2) . . . . ?
C10 C7 C8 C9 178.1(2) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C14 N1 C9 C1 177.9(2) . . . . ?
C14 N1 C9 C8 -4.2(4) . . . . ?
C2 C1 C9 N1 0.6(4) . . . . ?
C6 C1 C9 N1 179.9(2) . . . . ?
C2 C1 C9 C8 -177.8(3) . . . . ?
C6 C1 C9 C8 1.5(3) . . . . ?
C13 C8 C9 N1 -4.7(5) . . . . ?
C7 C8 C9 N1 -179.5(3) . . . . ?
C13 C8 C9 C1 173.5(3) . . . . ?
C7 C8 C9 C1 -1.4(2) . . . . ?
C8 C7 C10 C11 -2.1(4) . . . . ?
C6 C7 C10 C11 174.6(3) . . . . ?
C7 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C8 0.0(5) . . . . ?
C7 C8 C13 C12 -1.3(4) . . . . ?
C9 C8 C13 C12 -175.7(3) . . . . ?
C9 N1 C14 C15 115.1(3) . . . . ?
C9 N1 C14 C19 -71.8(3) . . . . ?
C19 C14 C15 C16 1.4(4) . . . . ?
N1 C14 C15 C16 174.7(2) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C20 O1 C17 C18 3.2(4) . . . . ?
C20 O1 C17 C16 -177.1(2) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C15 C16 C17 O1 -179.6(2) . . . . ?
O1 C17 C18 C19 -179.4(2) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C15 C14 C19 C18 -0.4(4) . . . . ?
N1 C14 C19 C18 -173.6(2) . . . . ?
C17 C18 C19 C14 -0.8(4) . . . . ?

