# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 2412735'
loop_
_audit_author_name
_audit_author_address
'Cong Lin'
;Jiangxi Science and Technology Normal University 
China
;
_audit_update_record             
;
2024-12-24 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        'Siqi Lin'
_chemical_formula_moiety         'C33 H32 N3 O3'
_chemical_formula_sum            'C33 H32 N3 O3'
_chemical_formula_weight         518.61
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3578(7)
_cell_length_b                   8.4335(5)
_cell_length_c                   29.2356(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.409(2)
_cell_angle_gamma                90
_cell_volume                     2787.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    103.06
_cell_measurement_theta_max      27.116
_cell_measurement_theta_min      2.514
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1599 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8459.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23723
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_temperature      103.06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4901
_reflns_number_total             6154
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+1.2716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B), C18(H18A,H18B), C19(H19A,H19B), C30(H30A,H30B),
 C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C13(H13), C15(H15), C16(H16), C17(H17), C21(H21),
 C22(H22), C23(H23), C26(H26), C27(H27), C29(H29), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_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 0.39033(9) 0.92158(12) 0.66756(4) 0.0245(2) Uani 1 1 d . . . . .
O2 O 0.36062(10) 0.31896(14) 0.75532(4) 0.0341(3) Uani 1 1 d . . . . .
O3 O 1.11988(11) 0.19736(14) 0.58489(4) 0.0330(3) Uani 1 1 d . . . . .
N1 N 0.47750(10) 0.59018(14) 0.72303(4) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.36159(13) 0.56304(16) 0.53596(4) 0.0295(3) Uani 1 1 d . . . . .
N3 N 0.39799(10) 0.72023(14) 0.61548(4) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.56914(12) 0.77109(16) 0.67065(4) 0.0165(3) Uani 1 1 d . . . . .
H1 H 0.599524 0.681321 0.652752 0.020 Uiso 1 1 calc R U . . .
C2 C 0.08123(16) 0.8200(2) 0.58020(10) 0.0554(7) Uani 1 1 d . . . . .
H2 H 0.018148 0.879087 0.590921 0.067 Uiso 1 1 calc R U . . .
C3 C 0.34601(19) 0.4859(2) 0.49637(6) 0.0405(5) Uani 1 1 d . . . . .
H3 H 0.410783 0.428072 0.486478 0.049 Uiso 1 1 calc R U . . .
C4 C 0.44354(12) 0.81218(16) 0.65144(5) 0.0186(3) Uani 1 1 d . . . . .
C5 C 0.42385(15) 0.31094(19) 0.71577(6) 0.0309(4) Uani 1 1 d . . . . .
H5A H 0.368848 0.330984 0.688050 0.037 Uiso 1 1 calc R U . . .
H5B H 0.456756 0.202952 0.713173 0.037 Uiso 1 1 calc R U . . .
C6 C 0.56300(12) 0.72004(16) 0.72092(4) 0.0169(3) Uani 1 1 d . . . . .
H6 H 0.529091 0.812346 0.736674 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6536(2) 1.0586(3) 0.52573(6) 0.0482(6) Uani 1 1 d . . . . .
H7 H 0.653121 1.087217 0.494285 0.058 Uiso 1 1 calc R U . . .
C8 C 0.91348(13) 0.45871(17) 0.66800(5) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.26768(14) 0.64589(18) 0.54972(6) 0.0293(4) Uani 1 1 d . . . . .
C10 C 0.77027(12) 0.60737(16) 0.71963(5) 0.0199(3) Uani 1 1 d . . . . .
C11 C 1.24533(16) 0.2127(2) 0.58888(6) 0.0342(4) Uani 1 1 d . . . . .
H11A H 1.278724 0.138046 0.567907 0.051 Uiso 1 1 calc R U . . .
H11B H 1.276900 0.189470 0.620526 0.051 Uiso 1 1 calc R U . . .
H11C H 1.266671 0.321237 0.580960 0.051 Uiso 1 1 calc R U . . .
C12 C 0.64881(12) 0.91788(17) 0.66691(5) 0.0196(3) Uani 1 1 d . . . . .
H12A H 0.618895 1.005519 0.685148 0.024 Uiso 1 1 calc R U . . .
H12B H 0.729992 0.892209 0.680179 0.024 Uiso 1 1 calc R U . . .
C13 C 0.73056(18) 0.9441(3) 0.54410(6) 0.0430(5) Uani 1 1 d . . . . .
H13 H 0.783853 0.894376 0.525434 0.052 Uiso 1 1 calc R U . . .
C14 C 0.83779(13) 0.54473(17) 0.69604(5) 0.0210(3) Uani 1 1 d . . . . .
C15 C 0.06326(17) 0.7418(2) 0.53965(9) 0.0558(7) Uani 1 1 d . . . . .
H15 H -0.011341 0.747700 0.522071 0.067 Uiso 1 1 calc R U . . .
C16 C 1.03208(13) 0.49941(18) 0.66663(5) 0.0227(3) Uani 1 1 d . . . . .
H16 H 1.063905 0.586558 0.684302 0.027 Uiso 1 1 calc R U . . .
C17 C 0.73007(15) 0.9013(2) 0.59011(5) 0.0310(4) Uani 1 1 d . . . . .
H17 H 0.783444 0.822387 0.602603 0.037 Uiso 1 1 calc R U . . .
C18 C 0.68707(12) 0.68998(17) 0.74653(5) 0.0194(3) Uani 1 1 d . . . . .
H18A H 0.721911 0.793339 0.756537 0.023 Uiso 1 1 calc R U . . .
H18B H 0.677236 0.627036 0.774503 0.023 Uiso 1 1 calc R U . . .
C19 C 0.31485(14) 0.47556(19) 0.75982(6) 0.0294(4) Uani 1 1 d . . . . .
H19A H 0.270666 0.480608 0.787397 0.035 Uiso 1 1 calc R U . . .
H19B H 0.259055 0.500224 0.732666 0.035 Uiso 1 1 calc R U . . .
C20 C 0.65292(13) 0.97221(18) 0.61793(5) 0.0229(3) Uani 1 1 d . . . . .
C21 C 0.57645(16) 1.0890(2) 0.59895(6) 0.0337(4) Uani 1 1 d . . . . .
H21 H 0.523329 1.139921 0.617457 0.040 Uiso 1 1 calc R U . . .
C22 C 0.86848(13) 0.32965(18) 0.64147(5) 0.0243(3) Uani 1 1 d . . . . .
H22 H 0.787779 0.300649 0.641938 0.029 Uiso 1 1 calc R U . . .
C23 C 0.19172(14) 0.8157(2) 0.60697(8) 0.0385(4) Uani 1 1 d . . . . .
H23 H 0.201930 0.870839 0.635402 0.046 Uiso 1 1 calc R U . . .
C24 C 1.05813(14) 0.28638(18) 0.61360(5) 0.0244(3) Uani 1 1 d . . . . .
C25 C 0.15581(16) 0.6516(2) 0.52358(7) 0.0419(5) Uani 1 1 d . . . . .
C26 C 1.10441(13) 0.41387(18) 0.63968(5) 0.0241(3) Uani 1 1 d . . . . .
H26 H 1.185164 0.442440 0.639082 0.029 Uiso 1 1 calc R U . . .
C27 C 0.57760(19) 1.1315(2) 0.55299(7) 0.0464(5) Uani 1 1 d . . . . .
H27 H 0.525373 1.211531 0.540363 0.056 Uiso 1 1 calc R U . . .
C28 C 0.28417(13) 0.73183(18) 0.59182(6) 0.0262(3) Uani 1 1 d . . . . .
C29 C 0.1451(2) 0.5659(3) 0.48166(7) 0.0545(7) Uani 1 1 d . . . . .
H29 H 0.071964 0.565429 0.462977 0.065 Uiso 1 1 calc R U . . .
C30 C 0.52352(13) 0.43061(17) 0.71779(5) 0.0236(3) Uani 1 1 d . . . . .
H30A H 0.582191 0.405801 0.744035 0.028 Uiso 1 1 calc R U . . .
H30B H 0.563810 0.424479 0.689254 0.028 Uiso 1 1 calc R U . . .
C31 C 0.2383(2) 0.4851(3) 0.46820(7) 0.0525(6) Uani 1 1 d . . . . .
H31 H 0.231440 0.428266 0.440023 0.063 Uiso 1 1 calc R U . . .
C32 C 0.93963(14) 0.24459(19) 0.61479(5) 0.0263(3) Uani 1 1 d . . . . .
H32 H 0.907973 0.157257 0.597157 0.032 Uiso 1 1 calc R U . . .
C33 C 0.41261(13) 0.59750(18) 0.76394(5) 0.0235(3) Uani 1 1 d . . . . .
H33A H 0.378637 0.704723 0.766856 0.028 Uiso 1 1 calc R U . . .
H33B H 0.467042 0.576171 0.791729 0.028 Uiso 1 1 calc R U . . .


_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 C4 1.2216(17) . ?
O2 C5 1.419(2) . ?
O2 C19 1.430(2) . ?
O3 C11 1.424(2) . ?
O3 C24 1.3678(19) . ?
N1 C6 1.4689(18) . ?
N1 C30 1.4570(18) . ?
N1 C33 1.4641(18) . ?
N2 C3 1.325(2) . ?
N2 C9 1.367(2) . ?
N3 C4 1.3680(18) . ?
N3 C28 1.4109(18) . ?
C1 H1 1.0000 . ?
C1 C4 1.5230(19) . ?
C1 C6 1.5393(18) . ?
C1 C12 1.5434(19) . ?
C2 H2 0.9500 . ?
C2 C15 1.355(3) . ?
C2 C23 1.415(2) . ?
C3 H3 0.9500 . ?
C3 C31 1.409(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C30 1.514(2) . ?
C6 H6 1.0000 . ?
C6 C18 1.5531(19) . ?
C7 H7 0.9500 . ?
C7 C13 1.377(3) . ?
C7 C27 1.374(3) . ?
C8 C14 1.439(2) . ?
C8 C16 1.394(2) . ?
C8 C22 1.405(2) . ?
C9 C25 1.421(2) . ?
C9 C28 1.425(2) . ?
C10 C14 1.201(2) . ?
C10 C18 1.462(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C20 1.508(2) . ?
C13 H13 0.9500 . ?
C13 C17 1.393(2) . ?
C15 H15 0.9500 . ?
C15 C25 1.414(3) . ?
C16 H16 0.9500 . ?
C16 C26 1.392(2) . ?
C17 H17 0.9500 . ?
C17 C20 1.386(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C33 1.510(2) . ?
C20 C21 1.394(2) . ?
C21 H21 0.9500 . ?
C21 C27 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C32 1.377(2) . ?
C23 H23 0.9500 . ?
C23 C28 1.374(2) . ?
C24 C26 1.392(2) . ?
C24 C32 1.395(2) . ?
C25 C29 1.418(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C29 C31 1.349(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 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
C5 O2 C19 109.59(12) . . ?
C24 O3 C11 117.81(13) . . ?
C30 N1 C6 116.05(11) . . ?
C30 N1 C33 109.76(12) . . ?
C33 N1 C6 112.87(11) . . ?
C3 N2 C9 117.68(15) . . ?
C4 N3 C28 126.88(13) . . ?
C4 C1 H1 109.7 . . ?
C4 C1 C6 106.89(11) . . ?
C4 C1 C12 109.05(11) . . ?
C6 C1 H1 109.7 . . ?
C6 C1 C12 111.81(11) . . ?
C12 C1 H1 109.7 . . ?
C15 C2 H2 119.2 . . ?
C15 C2 C23 121.6(2) . . ?
C23 C2 H2 119.2 . . ?
N2 C3 H3 118.3 . . ?
N2 C3 C31 123.4(2) . . ?
C31 C3 H3 118.3 . . ?
O1 C4 N3 124.03(13) . . ?
O1 C4 C1 120.65(12) . . ?
N3 C4 C1 115.32(12) . . ?
O2 C5 H5A 109.3 . . ?
O2 C5 H5B 109.3 . . ?
O2 C5 C30 111.74(13) . . ?
H5A C5 H5B 107.9 . . ?
C30 C5 H5A 109.3 . . ?
C30 C5 H5B 109.3 . . ?
N1 C6 C1 109.78(11) . . ?
N1 C6 H6 106.0 . . ?
N1 C6 C18 115.56(11) . . ?
C1 C6 H6 106.0 . . ?
C1 C6 C18 112.66(11) . . ?
C18 C6 H6 106.0 . . ?
C13 C7 H7 120.1 . . ?
C27 C7 H7 120.1 . . ?
C27 C7 C13 119.86(17) . . ?
C16 C8 C14 121.53(13) . . ?
C16 C8 C22 118.50(14) . . ?
C22 C8 C14 119.97(13) . . ?
N2 C9 C25 122.82(17) . . ?
N2 C9 C28 118.13(13) . . ?
C25 C9 C28 119.04(17) . . ?
C14 C10 C18 177.04(15) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 H12A 109.1 . . ?
C1 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C20 C12 C1 112.44(11) . . ?
C20 C12 H12A 109.1 . . ?
C20 C12 H12B 109.1 . . ?
C7 C13 H13 120.1 . . ?
C7 C13 C17 119.87(19) . . ?
C17 C13 H13 120.1 . . ?
C10 C14 C8 175.60(16) . . ?
C2 C15 H15 120.1 . . ?
C2 C15 C25 119.83(16) . . ?
C25 C15 H15 120.1 . . ?
C8 C16 H16 119.6 . . ?
C26 C16 C8 120.79(14) . . ?
C26 C16 H16 119.6 . . ?
C13 C17 H17 119.5 . . ?
C20 C17 C13 121.01(17) . . ?
C20 C17 H17 119.5 . . ?
C6 C18 H18A 108.5 . . ?
C6 C18 H18B 108.5 . . ?
C10 C18 C6 114.92(11) . . ?
C10 C18 H18A 108.5 . . ?
C10 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
O2 C19 H19A 109.3 . . ?
O2 C19 H19B 109.3 . . ?
O2 C19 C33 111.44(13) . . ?
H19A C19 H19B 108.0 . . ?
C33 C19 H19A 109.3 . . ?
C33 C19 H19B 109.3 . . ?
C17 C20 C12 120.26(14) . . ?
C17 C20 C21 118.42(15) . . ?
C21 C20 C12 121.26(15) . . ?
C20 C21 H21 119.9 . . ?
C27 C21 C20 120.28(18) . . ?
C27 C21 H21 119.9 . . ?
C8 C22 H22 119.5 . . ?
C32 C22 C8 120.95(14) . . ?
C32 C22 H22 119.5 . . ?
C2 C23 H23 120.0 . . ?
C28 C23 C2 120.0(2) . . ?
C28 C23 H23 120.0 . . ?
O3 C24 C26 124.82(14) . . ?
O3 C24 C32 115.37(14) . . ?
C26 C24 C32 119.79(14) . . ?
C15 C25 C9 119.65(19) . . ?
C15 C25 C29 123.77(18) . . ?
C29 C25 C9 116.6(2) . . ?
C16 C26 C24 119.85(14) . . ?
C16 C26 H26 120.1 . . ?
C24 C26 H26 120.1 . . ?
C7 C27 C21 120.56(18) . . ?
C7 C27 H27 119.7 . . ?
C21 C27 H27 119.7 . . ?
N3 C28 C9 115.33(14) . . ?
C23 C28 N3 124.79(15) . . ?
C23 C28 C9 119.87(15) . . ?
C25 C29 H29 119.9 . . ?
C31 C29 C25 120.24(17) . . ?
C31 C29 H29 119.9 . . ?
N1 C30 C5 110.22(12) . . ?
N1 C30 H30A 109.6 . . ?
N1 C30 H30B 109.6 . . ?
C5 C30 H30A 109.6 . . ?
C5 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C3 C31 H31 120.3 . . ?
C29 C31 C3 119.31(19) . . ?
C29 C31 H31 120.3 . . ?
C22 C32 C24 120.13(14) . . ?
C22 C32 H32 119.9 . . ?
C24 C32 H32 119.9 . . ?
N1 C33 C19 109.22(12) . . ?
N1 C33 H33A 109.8 . . ?
N1 C33 H33B 109.8 . . ?
C19 C33 H33A 109.8 . . ?
C19 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?

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 C5 C30 N1 -57.23(18) . . . . ?
O2 C19 C33 N1 59.23(17) . . . . ?
O3 C24 C26 C16 177.88(13) . . . . ?
O3 C24 C32 C22 -177.99(13) . . . . ?
N1 C6 C18 C10 86.42(15) . . . . ?
N2 C3 C31 C29 -0.2(3) . . . . ?
N2 C9 C25 C15 -179.00(16) . . . . ?
N2 C9 C25 C29 0.0(2) . . . . ?
N2 C9 C28 N3 -0.7(2) . . . . ?
N2 C9 C28 C23 -179.58(15) . . . . ?
C1 C6 C18 C10 -40.89(16) . . . . ?
C1 C12 C20 C17 -83.57(17) . . . . ?
C1 C12 C20 C21 93.61(17) . . . . ?
C2 C15 C25 C9 -1.1(3) . . . . ?
C2 C15 C25 C29 179.94(19) . . . . ?
C2 C23 C28 N3 179.60(16) . . . . ?
C2 C23 C28 C9 -1.6(3) . . . . ?
C3 N2 C9 C25 0.2(2) . . . . ?
C3 N2 C9 C28 -178.81(14) . . . . ?
C4 N3 C28 C9 166.96(14) . . . . ?
C4 N3 C28 C23 -14.2(2) . . . . ?
C4 C1 C6 N1 55.26(14) . . . . ?
C4 C1 C6 C18 -174.43(11) . . . . ?
C4 C1 C12 C20 -60.36(15) . . . . ?
C5 O2 C19 C33 -59.14(17) . . . . ?
C6 N1 C30 C5 -174.19(12) . . . . ?
C6 N1 C33 C19 171.58(12) . . . . ?
C6 C1 C4 O1 62.99(16) . . . . ?
C6 C1 C4 N3 -117.77(13) . . . . ?
C6 C1 C12 C20 -178.35(12) . . . . ?
C7 C13 C17 C20 0.1(3) . . . . ?
C8 C16 C26 C24 0.2(2) . . . . ?
C8 C22 C32 C24 -0.3(2) . . . . ?
C9 N2 C3 C31 -0.1(2) . . . . ?
C9 C25 C29 C31 -0.3(3) . . . . ?
C11 O3 C24 C26 14.0(2) . . . . ?
C11 O3 C24 C32 -167.76(14) . . . . ?
C12 C1 C4 O1 -58.06(16) . . . . ?
C12 C1 C4 N3 121.19(13) . . . . ?
C12 C1 C6 N1 174.53(11) . . . . ?
C12 C1 C6 C18 -55.16(15) . . . . ?
C12 C20 C21 C27 -176.65(15) . . . . ?
C13 C7 C27 C21 -0.9(3) . . . . ?
C13 C17 C20 C12 176.51(15) . . . . ?
C13 C17 C20 C21 -0.8(2) . . . . ?
C14 C8 C16 C26 179.33(13) . . . . ?
C14 C8 C22 C32 -179.28(13) . . . . ?
C15 C2 C23 C28 0.5(3) . . . . ?
C15 C25 C29 C31 178.63(18) . . . . ?
C16 C8 C22 C32 0.2(2) . . . . ?
C17 C20 C21 C27 0.6(2) . . . . ?
C19 O2 C5 C30 57.78(17) . . . . ?
C20 C21 C27 C7 0.2(3) . . . . ?
C22 C8 C16 C26 -0.2(2) . . . . ?
C23 C2 C15 C25 0.9(3) . . . . ?
C25 C9 C28 N3 -179.74(13) . . . . ?
C25 C9 C28 C23 1.4(2) . . . . ?
C25 C29 C31 C3 0.4(3) . . . . ?
C26 C24 C32 C22 0.4(2) . . . . ?
C27 C7 C13 C17 0.7(3) . . . . ?
C28 N3 C4 O1 -1.5(2) . . . . ?
C28 N3 C4 C1 179.29(13) . . . . ?
C28 C9 C25 C15 0.0(2) . . . . ?
C28 C9 C25 C29 179.02(15) . . . . ?
C30 N1 C6 C1 87.32(14) . . . . ?
C30 N1 C6 C18 -41.42(16) . . . . ?
C30 N1 C33 C19 -57.28(15) . . . . ?
C32 C24 C26 C16 -0.3(2) . . . . ?
C33 N1 C6 C1 -144.77(12) . . . . ?
C33 N1 C6 C18 86.49(14) . . . . ?
C33 N1 C30 C5 56.38(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Heat-sensitive
