# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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 
# 
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc2bg1gb
_database_code_depnum_ccdc_archive 'CCDC 2158451'
loop_
_audit_author_name
_audit_author_address
'Wei Minghui'
;Nanjing
China
;
_audit_update_record             
;
2022-03-14 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-06-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H19 N O'
_chemical_formula_sum            'C20 H19 N O'
_chemical_formula_weight         289.36
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.949(7)
_cell_length_b                   10.787(3)
_cell_length_c                   11.392(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.972(8)
_cell_angle_gamma                90
_cell_volume                     3119.6(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3936
_cell_measurement_temperature    193
_cell_measurement_theta_max      24.544
_cell_measurement_theta_min      2.628
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1228 before and 0.0773 after correction.
The Ratio of minimum to maximum transmission is 0.7327.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23973
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         2.143
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3313
_reflns_number_total             7121
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+7.7967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2444
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.835(2)
 0.165(2)
2. 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
3.a Ternary CH refined with riding coordinates:
 C9(H9), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C)
;
_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 0.52152(16) 0.3975(4) 0.9003(4) 0.0594(11) Uani 1 1 d . . . . .
N1 N 0.59431(18) 0.4486(4) 0.8293(4) 0.0468(11) Uani 1 1 d . . . . .
C1 C 0.6165(2) 0.5310(5) 0.9204(5) 0.0479(14) Uani 1 1 d . . . . .
C2 C 0.6000(3) 0.5737(5) 1.0205(5) 0.0552(15) Uani 1 1 d . . . . .
H2 H 0.567728 0.546612 1.038991 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6322(3) 0.6575(6) 1.0929(6) 0.0685(19) Uani 1 1 d . . . . .
H3 H 0.621771 0.688903 1.162414 0.082 Uiso 1 1 calc R U . . .
C4 C 0.6794(3) 0.6968(6) 1.0663(6) 0.0678(19) Uani 1 1 d . . . . .
H4 H 0.700648 0.754241 1.118219 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6959(3) 0.6552(6) 0.9678(6) 0.0666(19) Uani 1 1 d . . . . .
H5 H 0.728081 0.683986 0.950137 0.080 Uiso 1 1 calc R U . . .
C6 C 0.6649(2) 0.5696(6) 0.8930(6) 0.0552(15) Uani 1 1 d . . . . .
C7 C 0.6707(2) 0.5086(6) 0.7842(6) 0.0608(17) Uani 1 1 d . . . . .
H7 H 0.699519 0.517456 0.745240 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6280(2) 0.4367(6) 0.7475(5) 0.0555(16) Uani 1 1 d . . . . .
C9 C 0.6147(3) 0.3450(7) 0.6501(6) 0.0673(19) Uani 1 1 d . . . . .
H9 H 0.626160 0.262365 0.685960 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5569(3) 0.3394(7) 0.6098(6) 0.072(2) Uani 1 1 d . . . . .
H10A H 0.548180 0.275865 0.546094 0.087 Uiso 1 1 calc R U . . .
H10B H 0.544312 0.420343 0.573991 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5274(2) 0.3090(5) 0.7094(6) 0.0515(15) Uani 1 1 d . . . . .
C12 C 0.5453(2) 0.3879(5) 0.8192(5) 0.0491(14) Uani 1 1 d . . . . .
C13 C 0.5324(3) 0.1737(6) 0.7479(6) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.569239 0.155364 0.784247 0.107 Uiso 1 1 calc R U . . .
H13B H 0.520828 0.120498 0.677664 0.107 Uiso 1 1 calc R U . . .
H13C H 0.510361 0.158195 0.806567 0.107 Uiso 1 1 calc R U . . .
C14 C 0.4696(2) 0.3385(7) 0.6612(7) 0.076(2) Uani 1 1 d . . . . .
H14A H 0.449584 0.322999 0.723844 0.114 Uiso 1 1 calc R U . . .
H14B H 0.455999 0.285740 0.591653 0.114 Uiso 1 1 calc R U . . .
H14C H 0.465948 0.425782 0.637068 0.114 Uiso 1 1 calc R U . . .
C15 C 0.6446(2) 0.3664(6) 0.5495(5) 0.0548(15) Uani 1 1 d . . . . .
C16 C 0.6453(3) 0.4797(7) 0.4940(6) 0.0677(18) Uani 1 1 d . . . . .
H16 H 0.626964 0.548106 0.518437 0.081 Uiso 1 1 calc R U . . .
C17 C 0.6730(3) 0.4942(7) 0.4017(6) 0.075(2) Uani 1 1 d . . . . .
H17 H 0.673105 0.572189 0.362942 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7006(3) 0.3940(9) 0.3665(6) 0.080(2) Uani 1 1 d . . . . .
H18 H 0.719346 0.402624 0.303623 0.096 Uiso 1 1 calc R U . . .
C19 C 0.6999(3) 0.2836(8) 0.4246(7) 0.073(2) Uani 1 1 d . . . . .
H19 H 0.719030 0.215342 0.402534 0.088 Uiso 1 1 calc R U . . .
C20 C 0.6723(2) 0.2689(7) 0.5140(6) 0.0631(17) Uani 1 1 d . . . . .
H20 H 0.672292 0.190562 0.552066 0.076 Uiso 1 1 calc R U . . .
O2 O 0.98288(15) 0.1098(4) 0.8655(4) 0.0541(10) Uani 1 1 d . . . . .
N2 N 0.90582(17) 0.0596(4) 0.7421(4) 0.0411(10) Uani 1 1 d . . . . .
C21 C 0.8848(2) -0.0158(5) 0.8226(5) 0.0432(13) Uani 1 1 d . . . . .
C22 C 0.9064(2) -0.0535(5) 0.9372(5) 0.0478(14) Uani 1 1 d . . . . .
H22 H 0.941082 -0.029405 0.975376 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8764(2) -0.1276(6) 0.9953(5) 0.0562(16) Uani 1 1 d . . . . .
H23 H 0.890701 -0.155925 1.074254 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8252(3) -0.1615(6) 0.9401(6) 0.0617(17) Uani 1 1 d . . . . .
H24 H 0.804721 -0.210292 0.982829 0.074 Uiso 1 1 calc R U . . .
C25 C 0.8042(2) -0.1255(6) 0.8255(6) 0.0565(16) Uani 1 1 d . . . . .
H25 H 0.769724 -0.151094 0.787421 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8338(2) -0.0505(5) 0.7646(5) 0.0456(13) Uani 1 1 d . . . . .
C27 C 0.8242(2) 0.0040(6) 0.6477(5) 0.0506(14) Uani 1 1 d . . . . .
H27 H 0.792829 -0.004532 0.588118 0.061 Uiso 1 1 calc R U . . .
C28 C 0.8675(2) 0.0702(5) 0.6362(5) 0.0451(13) Uani 1 1 d . . . . .
C29 C 0.8780(2) 0.1509(5) 0.5378(5) 0.0498(14) Uani 1 1 d . . . . .
H29 H 0.866636 0.236769 0.553508 0.060 Uiso 1 1 calc R U . . .
C30 C 0.9375(2) 0.1550(6) 0.5431(5) 0.0532(15) Uani 1 1 d . . . . .
H30A H 0.949401 0.071880 0.523134 0.064 Uiso 1 1 calc R U . . .
H30B H 0.944633 0.213859 0.481806 0.064 Uiso 1 1 calc R U . . .
C31 C 0.9692(2) 0.1940(5) 0.6661(5) 0.0485(14) Uani 1 1 d . . . . .
C32 C 1.0281(2) 0.1735(7) 0.6668(6) 0.0699(19) Uani 1 1 d . . . . .
H32A H 1.049437 0.204929 0.742160 0.105 Uiso 1 1 calc R U . . .
H32B H 1.037496 0.217805 0.599123 0.105 Uiso 1 1 calc R U . . .
H32C H 1.034851 0.084710 0.659646 0.105 Uiso 1 1 calc R U . . .
C33 C 0.9599(3) 0.3301(5) 0.6948(6) 0.0688(19) Uani 1 1 d . . . . .
H33A H 0.923061 0.341474 0.700453 0.103 Uiso 1 1 calc R U . . .
H33B H 0.967861 0.383042 0.630962 0.103 Uiso 1 1 calc R U . . .
H33C H 0.982940 0.352596 0.771406 0.103 Uiso 1 1 calc R U . . .
C34 C 0.8490(2) 0.1148(6) 0.4146(5) 0.0469(14) Uani 1 1 d . . . . .
C35 C 0.8242(2) 0.2042(6) 0.3365(5) 0.0537(15) Uani 1 1 d . . . . .
H35 H 0.824415 0.288025 0.362232 0.064 Uiso 1 1 calc R U . . .
C36 C 0.7993(2) 0.1733(7) 0.2219(6) 0.0614(17) Uani 1 1 d . . . . .
H36 H 0.782182 0.236201 0.169678 0.074 Uiso 1 1 calc R U . . .
C37 C 0.7985(3) 0.0544(6) 0.1815(6) 0.0614(17) Uani 1 1 d . . . . .
H37 H 0.781202 0.034238 0.101920 0.074 Uiso 1 1 calc R U . . .
C38 C 0.8233(3) -0.0362(6) 0.2583(5) 0.0594(16) Uani 1 1 d . . . . .
H38 H 0.823095 -0.119646 0.231611 0.071 Uiso 1 1 calc R U . . .
C39 C 0.8480(2) -0.0064(6) 0.3727(5) 0.0538(15) Uani 1 1 d . . . . .
H39 H 0.864924 -0.069852 0.424652 0.065 Uiso 1 1 calc R U . . .
C40 C 0.9550(2) 0.1174(5) 0.7664(5) 0.0454(13) 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
O1 C12 1.217(7) . ?
N1 C1 1.397(7) . ?
N1 C8 1.409(7) . ?
N1 C12 1.414(7) . ?
C1 C2 1.378(8) . ?
C1 C6 1.419(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(8) . ?
C6 C7 1.438(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.347(8) . ?
C8 C9 1.473(8) . ?
C9 H9 1.0000 . ?
C9 C10 1.475(9) . ?
C9 C15 1.528(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.532(9) . ?
C11 C12 1.504(8) . ?
C11 C13 1.521(8) . ?
C11 C14 1.520(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.378(9) . ?
C15 C20 1.382(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(9) . ?
C20 H20 0.9500 . ?
O2 C40 1.210(6) . ?
N2 C21 1.417(7) . ?
N2 C28 1.400(6) . ?
N2 C40 1.396(7) . ?
C21 C22 1.372(7) . ?
C21 C26 1.402(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(8) . ?
C26 C27 1.429(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.360(8) . ?
C28 C29 1.489(8) . ?
C29 H29 1.0000 . ?
C29 C30 1.532(8) . ?
C29 C34 1.499(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(8) . ?
C31 C32 1.542(8) . ?
C31 C33 1.533(8) . ?
C31 C40 1.516(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.378(8) . ?
C34 C39 1.391(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.361(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.366(8) . ?
C39 H39 0.9500 . ?

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
C1 N1 C8 109.5(5) . . ?
C1 N1 C12 125.4(5) . . ?
C8 N1 C12 125.1(5) . . ?
N1 C1 C6 105.7(5) . . ?
C2 C1 N1 132.6(6) . . ?
C2 C1 C6 121.7(5) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.4(6) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(7) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(7) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 108.2(5) . . ?
C5 C6 C1 119.0(6) . . ?
C5 C6 C7 132.8(6) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.7(6) . . ?
C8 C7 H7 126.2 . . ?
N1 C8 C9 118.6(5) . . ?
C7 C8 N1 109.0(5) . . ?
C7 C8 C9 132.0(6) . . ?
C8 C9 H9 106.7 . . ?
C8 C9 C10 109.0(6) . . ?
C8 C9 C15 112.8(6) . . ?
C10 C9 H9 106.7 . . ?
C10 C9 C15 114.5(6) . . ?
C15 C9 H9 106.7 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C9 C10 C11 114.3(6) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C12 C11 C10 112.3(5) . . ?
C12 C11 C13 108.0(5) . . ?
C12 C11 C14 107.1(5) . . ?
C13 C11 C10 113.1(6) . . ?
C14 C11 C10 107.2(6) . . ?
C14 C11 C13 108.9(5) . . ?
O1 C12 N1 119.2(5) . . ?
O1 C12 C11 124.2(6) . . ?
N1 C12 C11 116.6(5) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C9 122.3(6) . . ?
C16 C15 C20 118.9(6) . . ?
C20 C15 C9 118.8(6) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(7) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.4(7) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(7) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.9(7) . . ?
C19 C20 H20 119.5 . . ?
C28 N2 C21 107.7(4) . . ?
C40 N2 C21 125.9(4) . . ?
C40 N2 C28 126.3(5) . . ?
C22 C21 N2 130.6(5) . . ?
C22 C21 C26 122.0(5) . . ?
C26 C21 N2 107.5(5) . . ?
C21 C22 H22 121.0 . . ?
C21 C22 C23 117.9(5) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(6) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C27 107.2(5) . . ?
C25 C26 C21 119.0(5) . . ?
C25 C26 C27 133.9(5) . . ?
C26 C27 H27 125.8 . . ?
C28 C27 C26 108.5(5) . . ?
C28 C27 H27 125.8 . . ?
N2 C28 C29 119.2(5) . . ?
C27 C28 N2 109.1(5) . . ?
C27 C28 C29 131.6(5) . . ?
C28 C29 H29 107.4 . . ?
C28 C29 C30 109.1(5) . . ?
C28 C29 C34 114.7(5) . . ?
C30 C29 H29 107.4 . . ?
C34 C29 H29 107.4 . . ?
C34 C29 C30 110.6(5) . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 113.0(5) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 C32 108.1(5) . . ?
C30 C31 C33 112.3(5) . . ?
C33 C31 C32 109.6(5) . . ?
C40 C31 C30 111.8(5) . . ?
C40 C31 C32 108.3(5) . . ?
C40 C31 C33 106.7(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C29 119.9(5) . . ?
C35 C34 C39 117.6(5) . . ?
C39 C34 C29 122.4(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(6) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.8(6) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.3(6) . . ?
C38 C39 H39 119.3 . . ?
O2 C40 N2 120.0(5) . . ?
O2 C40 C31 123.2(5) . . ?
N2 C40 C31 116.7(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
N1 C1 C2 C3 -179.5(6) . . . . ?
N1 C1 C6 C5 178.7(5) . . . . ?
N1 C1 C6 C7 0.1(6) . . . . ?
N1 C8 C9 C10 35.4(8) . . . . ?
N1 C8 C9 C15 163.7(5) . . . . ?
C1 N1 C8 C7 0.1(7) . . . . ?
C1 N1 C8 C9 174.3(5) . . . . ?
C1 N1 C12 O1 -6.9(8) . . . . ?
C1 N1 C12 C11 176.3(5) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C1 C6 C7 C8 0.0(7) . . . . ?
C2 C1 C6 C5 -1.6(9) . . . . ?
C2 C1 C6 C7 179.8(5) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?
C4 C5 C6 C1 1.6(9) . . . . ?
C4 C5 C6 C7 179.8(7) . . . . ?
C5 C6 C7 C8 -178.4(7) . . . . ?
C6 C1 C2 C3 0.9(9) . . . . ?
C6 C7 C8 N1 -0.1(7) . . . . ?
C6 C7 C8 C9 -173.2(7) . . . . ?
C7 C8 C9 C10 -152.0(7) . . . . ?
C7 C8 C9 C15 -23.7(11) . . . . ?
C8 N1 C1 C2 -179.8(6) . . . . ?
C8 N1 C1 C6 -0.1(6) . . . . ?
C8 N1 C12 O1 174.2(6) . . . . ?
C8 N1 C12 C11 -2.7(8) . . . . ?
C8 C9 C10 C11 -56.7(8) . . . . ?
C8 C9 C15 C16 -51.9(9) . . . . ?
C8 C9 C15 C20 127.4(6) . . . . ?
C9 C10 C11 C12 48.8(8) . . . . ?
C9 C10 C11 C13 -73.9(7) . . . . ?
C9 C10 C11 C14 166.0(6) . . . . ?
C9 C15 C16 C17 -179.6(6) . . . . ?
C9 C15 C20 C19 -179.7(6) . . . . ?
C10 C9 C15 C16 73.5(8) . . . . ?
C10 C9 C15 C20 -107.2(7) . . . . ?
C10 C11 C12 O1 165.7(6) . . . . ?
C10 C11 C12 N1 -17.6(7) . . . . ?
C12 N1 C1 C2 1.1(10) . . . . ?
C12 N1 C1 C6 -179.2(5) . . . . ?
C12 N1 C8 C7 179.2(5) . . . . ?
C12 N1 C8 C9 -6.6(9) . . . . ?
C13 C11 C12 O1 -68.8(8) . . . . ?
C13 C11 C12 N1 107.8(6) . . . . ?
C14 C11 C12 O1 48.4(8) . . . . ?
C14 C11 C12 N1 -135.0(5) . . . . ?
C15 C9 C10 C11 175.9(6) . . . . ?
C15 C16 C17 C18 -0.7(10) . . . . ?
C16 C15 C20 C19 -0.4(9) . . . . ?
C16 C17 C18 C19 -0.4(10) . . . . ?
C17 C18 C19 C20 1.2(11) . . . . ?
C18 C19 C20 C15 -0.8(10) . . . . ?
C20 C15 C16 C17 1.2(10) . . . . ?
N2 C21 C22 C23 179.7(5) . . . . ?
N2 C21 C26 C25 -179.7(5) . . . . ?
N2 C21 C26 C27 0.4(6) . . . . ?
N2 C28 C29 C30 28.9(7) . . . . ?
N2 C28 C29 C34 153.6(5) . . . . ?
C21 N2 C28 C27 -0.5(6) . . . . ?
C21 N2 C28 C29 176.6(5) . . . . ?
C21 N2 C40 O2 -3.5(8) . . . . ?
C21 N2 C40 C31 180.0(5) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C21 C26 C27 C28 -0.7(7) . . . . ?
C22 C21 C26 C25 0.1(8) . . . . ?
C22 C21 C26 C27 -179.8(5) . . . . ?
C22 C23 C24 C25 2.1(10) . . . . ?
C23 C24 C25 C26 -2.0(10) . . . . ?
C24 C25 C26 C21 1.0(9) . . . . ?
C24 C25 C26 C27 -179.2(7) . . . . ?
C25 C26 C27 C28 179.4(6) . . . . ?
C26 C21 C22 C23 -0.1(8) . . . . ?
C26 C27 C28 N2 0.7(7) . . . . ?
C26 C27 C28 C29 -175.9(6) . . . . ?
C27 C28 C29 C30 -154.7(6) . . . . ?
C27 C28 C29 C34 -30.0(9) . . . . ?
C28 N2 C21 C22 -179.7(6) . . . . ?
C28 N2 C21 C26 0.1(6) . . . . ?
C28 N2 C40 O2 173.4(5) . . . . ?
C28 N2 C40 C31 -3.2(8) . . . . ?
C28 C29 C30 C31 -54.2(6) . . . . ?
C28 C29 C34 C35 134.6(6) . . . . ?
C28 C29 C34 C39 -48.6(8) . . . . ?
C29 C30 C31 C32 170.6(5) . . . . ?
C29 C30 C31 C33 -68.3(7) . . . . ?
C29 C30 C31 C40 51.6(7) . . . . ?
C29 C34 C35 C36 177.4(5) . . . . ?
C29 C34 C39 C38 -177.1(6) . . . . ?
C30 C29 C34 C35 -101.5(6) . . . . ?
C30 C29 C34 C39 75.3(7) . . . . ?
C30 C31 C40 O2 161.4(5) . . . . ?
C30 C31 C40 N2 -22.2(7) . . . . ?
C32 C31 C40 O2 42.5(8) . . . . ?
C32 C31 C40 N2 -141.1(5) . . . . ?
C33 C31 C40 O2 -75.5(7) . . . . ?
C33 C31 C40 N2 100.9(6) . . . . ?
C34 C29 C30 C31 178.8(5) . . . . ?
C34 C35 C36 C37 -0.5(10) . . . . ?
C35 C34 C39 C38 -0.2(9) . . . . ?
C35 C36 C37 C38 0.2(10) . . . . ?
C36 C37 C38 C39 0.0(10) . . . . ?
C37 C38 C39 C34 0.0(10) . . . . ?
C39 C34 C35 C36 0.5(9) . . . . ?
C40 N2 C21 C22 -2.4(9) . . . . ?
C40 N2 C21 C26 177.4(5) . . . . ?
C40 N2 C28 C27 -177.8(5) . . . . ?
C40 N2 C28 C29 -0.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.835(2)
2 0.165(2)

