# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2370046'
loop_
_audit_author_name
_audit_author_address
'Kai Hong'
;Northeast Forestry University
China
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2025-06-04 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 N O3'
_chemical_formula_sum            'C20 H17 N O3'
_chemical_formula_weight         319.35
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.883(4)
_cell_length_b                   6.841(2)
_cell_length_c                   22.542(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.404(11)
_cell_angle_gamma                90
_cell_volume                     1655.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      54.462
_cell_measurement_theta_min      3.582
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1384 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.6482.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19145
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        52.978
_diffrn_reflns_theta_max         52.978
_diffrn_reflns_theta_min         3.581
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1858
_reflns_number_total             3164
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.062
_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)+(0.1830P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H18A(0.5) H18B(0.5) H18C(0.5) H9A(0.5) H9B(0.5) H9C(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5) H36A(0.5) H36B(0.5) H36C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C12(H12), C14(H14), C13(H13), C4(H4), C3(H3), C2(H2),
 C1(H1), C19(H19), C20(H20), C21(H21), C22(H22), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
3.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O3 O 0.9159(3) 0.250000 0.54487(14) 0.1058(12) Uani 1 2 d S T P . .
O2 O 0.9891(3) 0.250000 0.64328(15) 0.1314(16) Uani 1 2 d S T P . .
O1 O 0.7807(3) 0.250000 0.79607(12) 0.0830(9) Uani 1 2 d S T P . .
N1 N 0.5967(3) 0.250000 0.83334(14) 0.0767(10) Uani 1 2 d S T P . .
C18 C 1.0437(5) 0.250000 0.5339(3) 0.136(3) Uani 1 2 d S T P . .
H18A H 1.047678 0.186336 0.495365 0.203 Uiso 0.5 1 calc R U P A -1
H18B H 1.096283 0.178679 0.566271 0.203 Uiso 0.5 1 calc R U P A -1
H18C H 1.073359 0.384985 0.532829 0.203 Uiso 0.5 1 calc R U P A -1
C17 C 0.9023(4) 0.250000 0.6031(2) 0.0893(14) Uani 1 2 d S T P . .
C16 C 0.7707(4) 0.250000 0.60953(19) 0.0812(13) Uani 1 2 d S T P . .
H16 H 0.708778 0.250000 0.574532 0.097 Uiso 1 2 calc R U P . .
C15 C 0.7358(4) 0.250000 0.66368(19) 0.0787(12) Uani 1 2 d S T P . .
H15 H 0.799314 0.250000 0.698051 0.094 Uiso 1 2 calc R U P . .
C10 C 0.6071(4) 0.250000 0.67336(16) 0.0705(11) Uani 1 2 d S T P . .
C11 C 0.5101(4) 0.250000 0.61747(17) 0.0755(12) Uani 1 2 d S T P . .
C12 C 0.4667(3) 0.0751(6) 0.59107(13) 0.0891(10) Uani 1 1 d . . . . .
H12 H 0.496525 -0.045085 0.609030 0.107 Uiso 1 1 calc R U . . .
C14 C 0.3374(5) 0.250000 0.5118(2) 0.107(2) Uani 1 2 d S T P . .
H14 H 0.279352 0.249999 0.475443 0.129 Uiso 1 2 calc R U P . .
C13 C 0.3799(3) 0.0741(7) 0.53847(15) 0.1036(13) Uani 1 1 d . . . . .
H13 H 0.349701 -0.046318 0.520810 0.124 Uiso 1 1 calc R U . . .
C7 C 0.5758(4) 0.250000 0.72928(18) 0.0717(11) Uani 1 2 d S T P . .
C8 C 0.6664(4) 0.250000 0.78736(17) 0.0702(10) Uani 1 2 d S T P . .
C5 C 0.4510(4) 0.250000 0.74691(17) 0.0724(11) Uani 1 2 d S T P . .
C4 C 0.3290(4) 0.250000 0.71609(19) 0.0787(12) Uani 1 2 d S T P . .
H4 H 0.313873 0.250000 0.673369 0.094 Uiso 1 2 calc R U P . .
C3 C 0.2305(4) 0.250000 0.7472(2) 0.0851(13) Uani 1 2 d S T P . .
H3 H 0.147735 0.250000 0.725786 0.102 Uiso 1 2 calc R U P . .
C2 C 0.2511(4) 0.250000 0.8102(2) 0.0879(13) Uani 1 2 d S T P . .
H2 H 0.182029 0.250000 0.831063 0.105 Uiso 1 2 calc R U P . .
C1 C 0.3712(4) 0.250000 0.8425(2) 0.0857(13) Uani 1 2 d S T P . .
H1 H 0.385771 0.250000 0.885264 0.103 Uiso 1 2 calc R U P . .
C6 C 0.4679(4) 0.250000 0.81049(18) 0.0748(11) Uani 1 2 d S T P . .
C9 C 0.6494(4) 0.250000 0.89662(18) 0.0851(13) Uani 1 2 d S T P . .
H9A H 0.740359 0.256986 0.901157 0.128 Uiso 0.5 1 calc R U P B -1
H9B H 0.625229 0.129701 0.915330 0.128 Uiso 0.5 1 calc R U P B -1
H9C H 0.618131 0.363313 0.916204 0.128 Uiso 0.5 1 calc R U P B -1
O6 O 1.1308(3) -0.250000 0.66936(13) 0.0996(11) Uani 1 2 d S T P . .
O5 O 0.9329(3) -0.250000 0.62008(14) 0.1160(14) Uani 1 2 d S T P . .
O4 O 0.5861(3) -0.250000 0.70820(12) 0.0834(9) Uani 1 2 d S T P . .
N2 N 0.4958(3) -0.250000 0.79354(14) 0.0760(10) Uani 1 2 d S T P . .
C27 C 0.3663(4) -0.250000 0.7632(2) 0.0864(13) Uani 1 2 d S T P . .
H27A H 0.363058 -0.213763 0.720933 0.130 Uiso 0.5 1 calc R U P C -1
H27B H 0.318338 -0.155444 0.782774 0.130 Uiso 0.5 1 calc R U P C -1
H27C H 0.330728 -0.380793 0.765640 0.130 Uiso 0.5 1 calc R U P C -1
C24 C 0.5346(4) -0.250000 0.85607(19) 0.0741(11) Uani 1 2 d S T P . .
C19 C 0.4607(4) -0.250000 0.9003(2) 0.0851(13) Uani 1 2 d S T P . .
H19 H 0.372408 -0.250000 0.890712 0.102 Uiso 1 2 calc R U P . .
C20 C 0.5220(5) -0.250000 0.9600(2) 0.0879(13) Uani 1 2 d S T P . .
H20 H 0.473856 -0.250000 0.991548 0.105 Uiso 1 2 calc R U P . .
C21 C 0.6489(4) -0.250000 0.9741(2) 0.0821(13) Uani 1 2 d S T P . .
H21 H 0.687235 -0.250000 1.015157 0.099 Uiso 1 2 calc R U P . .
C22 C 0.7232(4) -0.250000 0.92906(18) 0.0768(12) Uani 1 2 d S T P . .
H22 H 0.811407 -0.250000 0.939260 0.092 Uiso 1 2 calc R U P . .
C23 C 0.6665(4) -0.250000 0.86910(18) 0.0700(11) Uani 1 2 d S T P . .
C25 C 0.7113(4) -0.250000 0.81060(17) 0.0698(11) Uani 1 2 d S T P . .
C26 C 0.5959(4) -0.250000 0.76276(18) 0.0701(11) Uani 1 2 d S T P . .
C28 C 0.8287(4) -0.250000 0.79965(17) 0.0724(11) Uani 1 2 d S T P . .
C29 C 0.9358(4) -0.250000 0.85120(18) 0.0774(12) Uani 1 2 d S T P . .
C30 C 0.9836(3) -0.0737(6) 0.87605(13) 0.0929(10) Uani 1 1 d . . . . .
H30 H 0.951925 0.047049 0.859243 0.111 Uiso 1 1 calc R U . . .
C31 C 1.0781(4) -0.0763(7) 0.92559(16) 0.1137(13) Uani 1 1 d . . . . .
H31 H 1.110970 0.043632 0.942549 0.136 Uiso 1 1 calc R U . . .
C32 C 1.1247(5) -0.250000 0.9504(2) 0.114(2) Uani 1 2 d S T P . .
H32 H 1.188712 -0.250000 0.984541 0.137 Uiso 1 2 calc R U P . .
C33 C 0.8608(4) -0.250000 0.73884(18) 0.0793(12) Uani 1 2 d S T P . .
H33 H 0.794713 -0.250000 0.705591 0.095 Uiso 1 2 calc R U P . .
C34 C 0.9766(4) -0.250000 0.72775(19) 0.0881(14) Uani 1 2 d S T P . .
H34 H 1.042983 -0.250000 0.760832 0.106 Uiso 1 2 calc R U P . .
C35 C 1.0070(4) -0.250000 0.6665(2) 0.0890(14) Uani 1 2 d S T P . .
C36 C 1.1773(5) -0.250000 0.6136(2) 0.142(3) Uani 1 2 d S T P . .
H36A H 1.259780 -0.188718 0.619286 0.213 Uiso 0.5 1 calc R U P D -1
H36B H 1.120306 -0.176412 0.583525 0.213 Uiso 0.5 1 calc R U P D -1
H36C H 1.183680 -0.384870 0.599774 0.213 Uiso 0.5 1 calc R U P D -1


_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
O3 C18 1.451(6) . ?
O3 C17 1.345(5) . ?
O2 C17 1.197(5) . ?
O1 C8 1.227(5) . ?
N1 C8 1.381(5) . ?
N1 C6 1.413(5) . ?
N1 C9 1.448(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 C16 1.463(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.336(6) . ?
C15 H15 0.9500 . ?
C15 C10 1.452(6) . ?
C10 C11 1.506(5) . ?
C10 C7 1.359(5) . ?
C11 C12 1.384(4) 4_565 ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(5) . ?
C14 C13 1.390(5) 4_565 ?
C13 H13 0.9500 . ?
C7 C8 1.505(6) . ?
C7 C5 1.475(6) . ?
C5 C4 1.395(6) . ?
C5 C6 1.415(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.372(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.402(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.388(6) . ?
C1 H1 0.9500 . ?
C1 C6 1.370(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O6 C35 1.339(5) . ?
O6 C36 1.430(6) . ?
O5 C35 1.212(5) . ?
O4 C26 1.217(5) . ?
N2 C27 1.463(5) . ?
N2 C24 1.404(5) . ?
N2 C26 1.383(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 C19 1.379(6) . ?
C24 C23 1.418(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(6) . ?
C23 C25 1.478(6) . ?
C25 C26 1.516(5) . ?
C25 C28 1.341(6) . ?
C28 C29 1.505(5) . ?
C28 C33 1.468(6) . ?
C29 C30 1.394(4) 4 ?
C29 C30 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.324(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.471(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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 O3 C18 115.3(4) . . ?
C8 N1 C6 111.1(3) . . ?
C8 N1 C9 124.2(4) . . ?
C6 N1 C9 124.7(4) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C17 C16 111.3(4) . . ?
O2 C17 O3 122.6(4) . . ?
O2 C17 C16 126.1(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
C16 C15 H15 117.9 . . ?
C16 C15 C10 124.2(4) . . ?
C10 C15 H15 117.9 . . ?
C15 C10 C11 115.8(3) . . ?
C7 C10 C15 122.3(4) . . ?
C7 C10 C11 121.9(4) . . ?
C12 C11 C10 120.20(19) 4_565 . ?
C12 C11 C10 120.20(19) . . ?
C12 C11 C12 119.6(4) . 4_565 ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C13 C14 H14 120.0 4_565 . ?
C13 C14 H14 120.0 . . ?
C13 C14 C13 119.9(5) 4_565 . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C10 C7 C8 125.4(4) . . ?
C10 C7 C5 129.2(4) . . ?
C5 C7 C8 105.5(3) . . ?
O1 C8 N1 123.1(4) . . ?
O1 C8 C7 130.0(4) . . ?
N1 C8 C7 106.9(4) . . ?
C4 C5 C7 135.2(4) . . ?
C4 C5 C6 117.4(4) . . ?
C6 C5 C7 107.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2 119.6 . . ?
C2 C1 H1 121.3 . . ?
C6 C1 C2 117.4(4) . . ?
C6 C1 H1 121.3 . . ?
N1 C6 C5 109.0(4) . . ?
C1 C6 N1 127.6(4) . . ?
C1 C6 C5 123.4(4) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 O6 C36 117.1(4) . . ?
C24 N2 C27 125.3(4) . . ?
C26 N2 C27 122.9(3) . . ?
C26 N2 C24 111.8(3) . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C24 C23 109.7(4) . . ?
C19 C24 N2 127.6(4) . . ?
C19 C24 C23 122.7(4) . . ?
C24 C19 H19 121.6 . . ?
C24 C19 C20 116.9(4) . . ?
C20 C19 H19 121.6 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(4) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C25 106.6(3) . . ?
C22 C23 C24 118.3(4) . . ?
C22 C23 C25 135.1(4) . . ?
C23 C25 C26 106.2(3) . . ?
C28 C25 C23 128.8(4) . . ?
C28 C25 C26 125.0(3) . . ?
O4 C26 N2 124.1(3) . . ?
O4 C26 C25 130.1(4) . . ?
N2 C26 C25 105.8(3) . . ?
C25 C28 C29 119.9(4) . . ?
C25 C28 C33 123.4(4) . . ?
C33 C28 C29 116.7(4) . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 C28 120.1(2) 4 . ?
C30 C29 C30 119.8(4) . 4 ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C31 119.7(5) 4 . ?
C31 C32 H32 120.2 . . ?
C31 C32 H32 120.2 4 . ?
C28 C33 H33 118.2 . . ?
C34 C33 C28 123.7(4) . . ?
C34 C33 H33 118.2 . . ?
C33 C34 H34 118.5 . . ?
C33 C34 C35 123.0(4) . . ?
C35 C34 H34 118.5 . . ?
O6 C35 C34 109.5(4) . . ?
O5 C35 O6 124.3(4) . . ?
O5 C35 C34 126.2(4) . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
O3 C17 C16 C15 180.000(2) . . . . ?
O2 C17 C16 C15 0.000(3) . . . . ?
C18 O3 C17 O2 0.000(2) . . . . ?
C18 O3 C17 C16 180.000(1) . . . . ?
C17 C16 C15 C10 180.000(2) . . . . ?
C16 C15 C10 C11 0.000(2) . . . . ?
C16 C15 C10 C7 180.000(2) . . . . ?
C15 C10 C11 C12 88.9(3) . . . . ?
C15 C10 C11 C12 -88.9(3) . . . 4_565 ?
C15 C10 C7 C8 0.000(2) . . . . ?
C15 C10 C7 C5 180.000(2) . . . . ?
C10 C11 C12 C13 -178.1(3) . . . . ?
C10 C7 C8 O1 0.000(2) . . . . ?
C10 C7 C8 N1 180.000(2) . . . . ?
C10 C7 C5 C4 0.000(3) . . . . ?
C10 C7 C5 C6 180.000(2) . . . . ?
C11 C10 C7 C8 180.000(2) . . . . ?
C11 C10 C7 C5 0.000(2) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C12 C11 C12 C13 -0.2(6) 4_565 . . . ?
C13 C14 C13 C12 -1.3(7) 4_565 . . . ?
C7 C10 C11 C12 91.1(3) . . . 4_565 ?
C7 C10 C11 C12 -91.1(3) . . . . ?
C7 C5 C4 C3 180.000(2) . . . . ?
C7 C5 C6 N1 0.000(2) . . . . ?
C7 C5 C6 C1 180.000(2) . . . . ?
C8 N1 C6 C5 0.000(2) . . . . ?
C8 N1 C6 C1 180.000(2) . . . . ?
C8 C7 C5 C4 180.000(2) . . . . ?
C8 C7 C5 C6 0.000(2) . . . . ?
C5 C7 C8 O1 180.000(2) . . . . ?
C5 C7 C8 N1 0.000(2) . . . . ?
C5 C4 C3 C2 0.000(3) . . . . ?
C4 C5 C6 N1 180.000(2) . . . . ?
C4 C5 C6 C1 0.000(3) . . . . ?
C4 C3 C2 C1 0.000(3) . . . . ?
C3 C2 C1 C6 0.000(3) . . . . ?
C2 C1 C6 N1 180.000(2) . . . . ?
C2 C1 C6 C5 0.000(3) . . . . ?
C6 N1 C8 O1 180.000(2) . . . . ?
C6 N1 C8 C7 0.000(2) . . . . ?
C6 C5 C4 C3 0.000(2) . . . . ?
C9 N1 C8 O1 0.000(2) . . . . ?
C9 N1 C8 C7 180.000(2) . . . . ?
C9 N1 C6 C5 180.000(2) . . . . ?
C9 N1 C6 C1 0.000(3) . . . . ?
N2 C24 C19 C20 180.000(3) . . . . ?
N2 C24 C23 C22 180.000(2) . . . . ?
N2 C24 C23 C25 0.000(2) . . . . ?
C27 N2 C24 C19 0.000(3) . . . . ?
C27 N2 C24 C23 180.000(2) . . . . ?
C27 N2 C26 O4 0.000(2) . . . . ?
C27 N2 C26 C25 180.000(2) . . . . ?
C24 N2 C26 O4 180.000(2) . . . . ?
C24 N2 C26 C25 0.000(2) . . . . ?
C24 C19 C20 C21 0.000(3) . . . . ?
C24 C23 C25 C26 0.000(2) . . . . ?
C24 C23 C25 C28 180.000(2) . . . . ?
C19 C24 C23 C22 0.000(3) . . . . ?
C19 C24 C23 C25 180.000(2) . . . . ?
C19 C20 C21 C22 0.000(4) . . . . ?
C20 C21 C22 C23 0.000(3) . . . . ?
C21 C22 C23 C24 0.000(3) . . . . ?
C21 C22 C23 C25 180.000(3) . . . . ?
C22 C23 C25 C26 180.000(2) . . . . ?
C22 C23 C25 C28 0.000(3) . . . . ?
C23 C24 C19 C20 0.000(3) . . . . ?
C23 C25 C26 O4 180.000(2) . . . . ?
C23 C25 C26 N2 0.000(2) . . . . ?
C23 C25 C28 C29 0.000(3) . . . . ?
C23 C25 C28 C33 180.000(2) . . . . ?
C25 C28 C29 C30 -88.5(3) . . . . ?
C25 C28 C29 C30 88.5(3) . . . 4 ?
C25 C28 C33 C34 180.000(2) . . . . ?
C26 N2 C24 C19 180.000(2) . . . . ?
C26 N2 C24 C23 0.000(2) . . . . ?
C26 C25 C28 C29 180.000(2) . . . . ?
C26 C25 C28 C33 0.000(3) . . . . ?
C28 C25 C26 O4 0.000(3) . . . . ?
C28 C25 C26 N2 180.000(2) . . . . ?
C28 C29 C30 C31 176.7(4) . . . . ?
C28 C33 C34 C35 180.000(2) . . . . ?
C29 C28 C33 C34 0.000(3) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C30 C29 C30 C31 -0.4(6) 4 . . . ?
C30 C31 C32 C31 0.6(8) . . . 4 ?
C33 C28 C29 C30 91.5(3) . . . . ?
C33 C28 C29 C30 -91.5(3) . . . 4 ?
C33 C34 C35 O6 180.000(2) . . . . ?
C33 C34 C35 O5 0.000(3) . . . . ?
C36 O6 C35 O5 0.000(2) . . . . ?
C36 O6 C35 C34 180.000(2) . . . . ?

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