# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_0912chacc3_0m
_database_code_depnum_ccdc_archive 'CCDC 2160352'
loop_
_audit_author_name
_audit_author_address
'Yongqi Yao'
;South China University of Technology
China
;
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 N2 O3'
_chemical_formula_sum            'C20 H16 N2 O3'
_chemical_formula_weight         332.35
_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      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                   10.6196(8)
_cell_length_b                   12.7360(9)
_cell_length_c                   13.6446(9)
_cell_angle_alpha                75.187(2)
_cell_angle_beta                 70.684(2)
_cell_angle_gamma                69.536(2)
_cell_volume                     1611.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5376
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.187
_cell_measurement_theta_min      2.289
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1163 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.8704. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18511
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         2.124
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4253
_reflns_number_total             6559
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.048
_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)+(0.0435P)²+0.5603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C39(H39A,H39B), C20(H20A,H20B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4A), C15(H15), C8(H8), C24(H24), C13(H13), C34(H34), C35(H35),
 C23(H23), C14(H14), C10(H10), C28(H28), C36(H36), C22(H22), C2(H2), C30(H30),
 C21(H21), C29(H29), C9(H9), C3(H3), C5(H5), C4(H4)
;
_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
O2 O 0.74429(15) 0.55504(12) 0.58237(11) 0.0282(4) Uani 1 1 d . . . . .
O5 O 0.76345(15) 0.95085(12) 0.91632(11) 0.0279(4) Uani 1 1 d . . . . .
O4 O 0.50280(17) 1.26594(12) 0.70730(12) 0.0357(4) Uani 1 1 d . . . . .
O3 O 0.56176(18) 0.70534(13) 0.63289(13) 0.0406(4) Uani 1 1 d . . . . .
O6 O 0.93031(18) 1.04083(14) 0.85051(13) 0.0453(5) Uani 1 1 d . . . . .
O1 O 1.0380(2) 0.58908(15) 0.78260(13) 0.0500(5) Uani 1 1 d . . . . .
N1 N 0.93611(19) 0.56013(15) 0.67101(14) 0.0281(4) Uani 1 1 d . . . . .
H1 H 0.875008 0.527991 0.671005 0.034 Uiso 1 1 calc R . . . .
N4 N 0.56727(19) 1.10959(15) 0.82763(13) 0.0274(4) Uani 1 1 d . . . . .
H4A H 0.611650 1.036544 0.833192 0.033 Uiso 1 1 calc R . . . .
N3 N 0.67612(19) 0.97808(15) 0.68072(14) 0.0300(4) Uani 1 1 d . . . . .
N2 N 0.8121(2) 0.42368(16) 0.82810(14) 0.0340(5) Uani 1 1 d . . . . .
C33 C 0.7044(2) 1.00998(18) 1.00286(16) 0.0262(5) Uani 1 1 d . . . . .
C26 C 0.5540(2) 1.16390(18) 0.73051(16) 0.0257(5) Uani 1 1 d . . . . .
C25 C 0.6088(2) 1.08634(18) 0.65045(16) 0.0244(5) Uani 1 1 d . . . . .
C32 C 0.5850(2) 1.10589(17) 1.00400(16) 0.0246(5) Uani 1 1 d . . . . .
C11 C 0.9836(2) 0.71590(17) 0.39399(17) 0.0291(5) Uani 1 1 d . . . . .
C12 C 0.9235(2) 0.65293(17) 0.49106(17) 0.0265(5) Uani 1 1 d . . . . .
C7 C 0.9892(2) 0.62421(17) 0.57471(17) 0.0267(5) Uani 1 1 d . . . . .
C17 C 0.6131(2) 0.60429(19) 0.64169(17) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.9102(2) 0.45410(18) 0.84523(17) 0.0285(5) Uani 1 1 d . . . . .
C37 C 0.8843(2) 0.96868(18) 0.84670(17) 0.0296(5) Uani 1 1 d . . . . .
C27 C 0.5176(2) 1.15762(18) 0.92089(16) 0.0265(5) Uani 1 1 d . . . . .
C15 C 0.7486(2) 0.65508(18) 0.41015(17) 0.0299(5) Uani 1 1 d . . . . .
H15 H 0.670153 0.632532 0.414976 0.036 Uiso 1 1 calc R . . . .
C31 C 0.5278(2) 1.15575(18) 1.09841(17) 0.0282(5) Uani 1 1 d . . . . .
C16 C 0.8040(2) 0.62495(17) 0.49359(17) 0.0266(5) Uani 1 1 d . . . . .
C8 C 1.1063(2) 0.65564(18) 0.55948(18) 0.0326(5) Uani 1 1 d . . . . .
H8 H 1.148914 0.636542 0.615373 0.039 Uiso 1 1 calc R . . . .
C24 C 0.5870(2) 1.12703(19) 0.55159(17) 0.0293(5) Uani 1 1 d . . . . .
H24 H 0.540242 1.204711 0.532695 0.035 Uiso 1 1 calc R . . . .
C13 C 0.9212(2) 0.74908(19) 0.30958(18) 0.0324(5) Uani 1 1 d . . . . .
H13 H 0.959948 0.792975 0.246529 0.039 Uiso 1 1 calc R . . . .
C6 C 0.9679(2) 0.54212(19) 0.76345(17) 0.0312(5) Uani 1 1 d . . . . .
C34 C 0.7624(2) 0.96611(19) 1.08546(17) 0.0312(5) Uani 1 1 d . . . . .
H34 H 0.842227 0.901592 1.081114 0.037 Uiso 1 1 calc R . . . .
C35 C 0.7039(3) 1.01636(19) 1.17709(17) 0.0331(5) Uani 1 1 d . . . . .
H35 H 0.743825 0.985639 1.234881 0.040 Uiso 1 1 calc R . . . .
C38 C 0.9450(2) 0.88834(18) 0.77158(17) 0.0291(5) Uani 1 1 d . . . . .
H38 H 0.891726 0.835063 0.777189 0.035 Uiso 1 1 calc R . . . .
C23 C 0.6348(2) 1.0521(2) 0.48072(17) 0.0329(5) Uani 1 1 d . . . . .
H23 H 0.620700 1.077361 0.412300 0.039 Uiso 1 1 calc R . . . .
C14 C 0.8068(2) 0.71923(19) 0.31712(17) 0.0338(5) Uani 1 1 d . . . . .
H14 H 0.766492 0.741783 0.259594 0.041 Uiso 1 1 calc R . . . .
C10 C 1.1046(2) 0.74577(18) 0.38249(19) 0.0338(6) Uani 1 1 d . . . . .
H10 H 1.144029 0.787297 0.318016 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4033(2) 1.25104(19) 0.93291(18) 0.0329(5) Uani 1 1 d . . . . .
H28 H 0.359756 1.284303 0.877181 0.039 Uiso 1 1 calc R . . . .
C36 C 0.5900(2) 1.10900(19) 1.18281(17) 0.0310(5) Uani 1 1 d . . . . .
H36 H 0.551601 1.142946 1.244725 0.037 Uiso 1 1 calc R . . . .
C22 C 0.7026(2) 0.94082(19) 0.51049(18) 0.0337(6) Uani 1 1 d . . . . .
H22 H 0.735584 0.887535 0.463477 0.040 Uiso 1 1 calc R . . . .
C2 C 0.9644(3) 0.4068(2) 0.93075(18) 0.0357(6) Uani 1 1 d . . . . .
H2 H 1.033418 0.431971 0.939986 0.043 Uiso 1 1 calc R . . . .
C30 C 0.4092(2) 1.25240(19) 1.10659(18) 0.0333(5) Uani 1 1 d . . . . .
H30 H 0.371474 1.285092 1.169207 0.040 Uiso 1 1 calc R . . . .
C18 C 0.5495(2) 0.51801(19) 0.71208(18) 0.0334(5) Uani 1 1 d . . . . .
H18 H 0.607535 0.436934 0.712844 0.040 Uiso 1 1 calc R . . . .
C21 C 0.7221(2) 0.9078(2) 0.61035(18) 0.0346(6) Uani 1 1 d . . . . .
H21 H 0.770809 0.830901 0.630071 0.042 Uiso 1 1 calc R . . . .
C29 C 0.3490(3) 1.2988(2) 1.02560(18) 0.0365(6) Uani 1 1 d . . . . .
H29 H 0.269807 1.363860 1.031806 0.044 Uiso 1 1 calc R . . . .
C9 C 1.1644(3) 0.71545(19) 0.46298(19) 0.0364(6) Uani 1 1 d . . . . .
H9 H 1.246538 0.734827 0.454112 0.044 Uiso 1 1 calc R . . . .
C40 C 1.1019(2) 0.8442(2) 0.73826(19) 0.0385(6) Uani 1 1 d . . . . .
H40A H 1.155225 0.871017 0.769076 0.046 Uiso 1 1 calc R . . . .
H40B H 1.143941 0.764752 0.725042 0.046 Uiso 1 1 calc R . . . .
C39 C 1.0274(3) 0.9269(2) 0.66358(19) 0.0416(6) Uani 1 1 d . . . . .
H39A H 1.023070 0.899099 0.603676 0.050 Uiso 1 1 calc R . . . .
H39B H 1.034351 1.005336 0.647697 0.050 Uiso 1 1 calc R . . . .
C3 C 0.9159(3) 0.3217(2) 1.00304(19) 0.0435(6) Uani 1 1 d . . . . .
H3 H 0.950589 0.287408 1.063095 0.052 Uiso 1 1 calc R . . . .
C5 C 0.7665(3) 0.3418(2) 0.89839(19) 0.0425(6) Uani 1 1 d . . . . .
H5 H 0.696126 0.319230 0.887960 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8161(3) 0.2880(2) 0.98576(19) 0.0448(7) Uani 1 1 d . . . . .
H4 H 0.781996 0.228838 1.033002 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3951(3) 0.5430(2) 0.7270(3) 0.0545(8) Uani 1 1 d . . . . .
H20A H 0.346978 0.614947 0.688608 0.065 Uiso 1 1 calc R . . . .
H20B H 0.359164 0.478276 0.735471 0.065 Uiso 1 1 calc R . . . .
C19 C 0.4445(3) 0.5499(2) 0.8124(2) 0.0547(8) Uani 1 1 d . . . . .
H19A H 0.439305 0.489750 0.874754 0.066 Uiso 1 1 calc R . . . .
H19B H 0.427127 0.626338 0.827919 0.066 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 C17 1.375(3) . ?
O2 C16 1.413(2) . ?
O5 C33 1.410(2) . ?
O5 C37 1.374(3) . ?
O4 C26 1.222(2) . ?
O3 C17 1.201(3) . ?
O6 C37 1.200(3) . ?
O1 C6 1.225(3) . ?
N1 H1 0.8800 . ?
N1 C7 1.412(3) . ?
N1 C6 1.355(3) . ?
N4 H4A 0.8800 . ?
N4 C26 1.357(3) . ?
N4 C27 1.414(3) . ?
N3 C25 1.341(3) . ?
N3 C21 1.336(3) . ?
N2 C1 1.335(3) . ?
N2 C5 1.333(3) . ?
C33 C32 1.419(3) . ?
C33 C34 1.363(3) . ?
C26 C25 1.496(3) . ?
C25 C24 1.381(3) . ?
C32 C27 1.435(3) . ?
C32 C31 1.436(3) . ?
C11 C12 1.435(3) . ?
C11 C13 1.416(3) . ?
C11 C10 1.413(3) . ?
C12 C7 1.435(3) . ?
C12 C16 1.421(3) . ?
C7 C8 1.373(3) . ?
C17 C18 1.462(3) . ?
C1 C6 1.505(3) . ?
C1 C2 1.377(3) . ?
C37 C38 1.467(3) . ?
C27 C28 1.369(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.361(3) . ?
C15 C14 1.401(3) . ?
C31 C36 1.413(3) . ?
C31 C30 1.417(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.406(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.359(3) . ?
C38 H38 1.0000 . ?
C38 C40 1.508(3) . ?
C38 C39 1.502(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.370(3) . ?
C14 H14 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.353(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(3) . ?
C36 H36 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.360(3) . ?
C18 H18 1.0000 . ?
C18 C20 1.509(3) . ?
C18 C19 1.496(3) . ?
C21 H21 0.9500 . ?
C29 H29 0.9500 . ?
C9 H9 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.475(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.459(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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 O2 C16 116.98(16) . . ?
C37 O5 C33 117.10(15) . . ?
C7 N1 H1 116.1 . . ?
C6 N1 H1 116.1 . . ?
C6 N1 C7 127.88(18) . . ?
C26 N4 H4A 116.5 . . ?
C26 N4 C27 127.07(19) . . ?
C27 N4 H4A 116.5 . . ?
C21 N3 C25 116.93(19) . . ?
C5 N2 C1 116.9(2) . . ?
O5 C33 C32 120.13(18) . . ?
C34 C33 O5 116.7(2) . . ?
C34 C33 C32 123.0(2) . . ?
O4 C26 N4 125.2(2) . . ?
O4 C26 C25 121.29(19) . . ?
N4 C26 C25 113.49(19) . . ?
N3 C25 C26 116.73(19) . . ?
N3 C25 C24 123.3(2) . . ?
C24 C25 C26 120.0(2) . . ?
C33 C32 C27 126.74(19) . . ?
C33 C32 C31 115.78(19) . . ?
C27 C32 C31 117.5(2) . . ?
C13 C11 C12 120.1(2) . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 C13 119.7(2) . . ?
C7 C12 C11 117.54(19) . . ?
C16 C12 C11 115.75(19) . . ?
C16 C12 C7 126.71(19) . . ?
N1 C7 C12 119.83(18) . . ?
C8 C7 N1 120.3(2) . . ?
C8 C7 C12 119.9(2) . . ?
O2 C17 C18 110.97(18) . . ?
O3 C17 O2 122.2(2) . . ?
O3 C17 C18 126.8(2) . . ?
N2 C1 C6 117.3(2) . . ?
N2 C1 C2 123.8(2) . . ?
C2 C1 C6 118.8(2) . . ?
O5 C37 C38 110.67(18) . . ?
O6 C37 O5 122.5(2) . . ?
O6 C37 C38 126.8(2) . . ?
N4 C27 C32 119.63(19) . . ?
C28 C27 N4 120.1(2) . . ?
C28 C27 C32 120.2(2) . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C36 C31 C32 120.1(2) . . ?
C36 C31 C30 120.0(2) . . ?
C30 C31 C32 119.9(2) . . ?
O2 C16 C12 120.00(19) . . ?
C15 C16 O2 116.85(19) . . ?
C15 C16 C12 122.95(19) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C23 118.5(2) . . ?
C23 C24 H24 120.8 . . ?
C11 C13 H13 119.4 . . ?
C14 C13 C11 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
O1 C6 N1 125.8(2) . . ?
O1 C6 C1 120.5(2) . . ?
N1 C6 C1 113.64(19) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 H35 120.1 . . ?
C37 C38 H38 117.0 . . ?
C37 C38 C40 116.79(19) . . ?
C37 C38 C39 117.44(19) . . ?
C40 C38 H38 117.0 . . ?
C39 C38 H38 117.0 . . ?
C39 C38 C40 58.70(15) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.1(2) . . ?
C22 C23 H23 120.4 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.2 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(2) . . ?
C29 C28 H28 119.2 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(2) . . ?
C35 C36 H36 119.4 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.6(2) . . ?
C21 C22 H22 120.7 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(2) . . ?
C3 C2 H2 120.7 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C17 C18 H18 117.4 . . ?
C17 C18 C20 115.9(2) . . ?
C17 C18 C19 117.5(2) . . ?
C20 C18 H18 117.4 . . ?
C19 C18 H18 117.4 . . ?
C19 C18 C20 58.07(18) . . ?
N3 C21 C22 123.6(2) . . ?
N3 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C38 C40 H40A 117.7 . . ?
C38 C40 H40B 117.7 . . ?
H40A C40 H40B 114.8 . . ?
C39 C40 C38 60.45(15) . . ?
C39 C40 H40A 117.7 . . ?
C39 C40 H40B 117.7 . . ?
C38 C39 H39A 117.7 . . ?
C38 C39 H39B 117.7 . . ?
C40 C39 C38 60.84(15) . . ?
C40 C39 H39A 117.7 . . ?
C40 C39 H39B 117.7 . . ?
H39A C39 H39B 114.8 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
N2 C5 H5 118.3 . . ?
N2 C5 C4 123.5(2) . . ?
C4 C5 H5 118.3 . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C18 C20 H20A 117.7 . . ?
C18 C20 H20B 117.7 . . ?
H20A C20 H20B 114.8 . . ?
C19 C20 C18 60.52(17) . . ?
C19 C20 H20A 117.7 . . ?
C19 C20 H20B 117.7 . . ?
C18 C19 H19A 117.6 . . ?
C18 C19 H19B 117.6 . . ?
C20 C19 C18 61.41(18) . . ?
C20 C19 H19A 117.6 . . ?
C20 C19 H19B 117.6 . . ?
H19A C19 H19B 114.7 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
