# Supplementary Information (SI) for RSC Advances.
# 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. 
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data_pmh13-4
_database_code_depnum_ccdc_archive 'CCDC 2499642'
loop_
_audit_author_name
_audit_author_address
'Junseong Lee'
;Chonnam National University
South Korea
;
_audit_update_record             
;
2025-11-02 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_audit_creation_date             2025-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H23 N'
_chemical_formula_sum            'C36 H23 N'
_chemical_formula_weight         469.55
_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'

_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                   7.5517(3)
_cell_length_b                   12.5730(5)
_cell_length_c                   12.5911(4)
_cell_angle_alpha                87.622(3)
_cell_angle_beta                 87.637(2)
_cell_angle_gamma                87.759(3)
_cell_volume                     1192.61(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6061
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.355
_cell_measurement_theta_min      2.247
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0942 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.8677.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16336
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.536
_diffrn_reflns_theta_min         1.620
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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           30.0
_diffrn_source_power             1.5
_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                2251
_reflns_number_total             4405
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      0.972
_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)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1540
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 C21, C22A, C23A, C24A, C25A, C26A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C36A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C22A)
\\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: C22A(0.5) H21A(0.5) C23A(0.5) H22A(0.5) C24A(0.5) C25A(0.5)
 H24A(0.5) C26A(0.5) H25A(0.5) C27A(0.5) C28A(0.5) H27A(0.5) C29A(0.5)
 H28A(0.5) C30A(0.5) H29A(0.5) C31A(0.5) C32A(0.5) H31A(0.5) C33A(0.5)
 H32A(0.5) C34A(0.5) H33A(0.5) C35A(0.5) H34A(0.5) C36A(0.5) C29(0.5) H29(0.5)
 C34(0.5) H34(0.5) C22(0.5) H22(0.5) C31(0.5) C23(0.5) H23(0.5) C36(0.5)
 C24(0.5) C30(0.5) H30(0.5) C25(0.5) H25(0.5) C32(0.5) H32(0.5) C26(0.5)
 H26(0.5) C35(0.5) H35(0.5) C27(0.5) C28(0.5) H28(0.5) C33(0.5) H33(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C22A(H21A), C23A(H22A), C25A(H24A), C26A(H25A),
 C28A(H27A), C29A(H28A), C30A(H29A), C32A(H31A), C33A(H32A), C34A(H33A),
 C35A(H34A), C29(H29), C34(H34), C22(H22), C23(H23), C30(H30), C25(H25),
 C32(H32), C26(H26), C35(H35), C28(H28), C33(H33)
;
_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
N1 N 0.7503(3) 0.42751(16) 0.07200(17) 0.0329(5) Uani 1 1 d . . . . .
C1 C 0.7824(3) 0.5347(2) 0.0842(2) 0.0330(7) Uani 1 1 d . . . . .
C2 C 0.8344(3) 0.5819(2) 0.1770(2) 0.0423(7) Uani 1 1 d . . . . .
H2 H 0.8534 0.5405 0.2407 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8562(4) 0.6882(2) 0.1721(3) 0.0527(8) Uani 1 1 d . . . . .
H3 H 0.9003 0.7210 0.2318 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8154(4) 0.7522(2) 0.0805(3) 0.0508(9) Uani 1 1 d . . . . .
C20 C 0.7175(3) 0.41504(19) -0.0343(2) 0.0323(6) Uani 1 1 d . . . . .
C5 C 0.8190(5) 0.8645(3) 0.0803(4) 0.0793(13) Uani 1 1 d . . . . .
H5 H 0.8648 0.8971 0.1396 0.095 Uiso 1 1 calc R U . . .
C6 C 0.7594(6) 0.9269(3) -0.0013(5) 0.0976(17) Uani 1 1 d . . . . .
H6 H 0.7640 1.0021 0.0008 0.117 Uiso 1 1 calc R U . . .
C7 C 0.6906(5) 0.8802(3) -0.0894(4) 0.0796(13) Uani 1 1 d . . . . .
H7 H 0.6419 0.9242 -0.1450 0.095 Uiso 1 1 calc R U . . .
C8 C 0.6932(4) 0.7713(2) -0.0957(3) 0.0547(9) Uani 1 1 d . . . . .
H8 H 0.6483 0.7407 -0.1564 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7617(3) 0.7044(2) -0.0132(2) 0.0414(7) Uani 1 1 d . . . . .
C10 C 0.7646(3) 0.58985(19) -0.0124(2) 0.0311(6) Uani 1 1 d . . . . .
C11 C 0.7357(3) 0.5124(2) -0.0901(2) 0.0321(6) Uani 1 1 d . . . . .
C12 C 0.7384(3) 0.5131(2) -0.2038(2) 0.0426(7) Uani 1 1 d . . . . .
C13 C 0.8071(4) 0.5954(3) -0.2709(2) 0.0542(9) Uani 1 1 d . . . . .
H13 H 0.8519 0.6562 -0.2403 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8105(5) 0.5896(4) -0.3798(3) 0.0813(13) Uani 1 1 d . . . . .
H14 H 0.8602 0.6452 -0.4233 0.098 Uiso 1 1 calc R U . . .
C15 C 0.7412(6) 0.5023(5) -0.4268(3) 0.1026(17) Uani 1 1 d . . . . .
H15 H 0.7367 0.5004 -0.5020 0.123 Uiso 1 1 calc R U . . .
C16 C 0.6807(5) 0.4205(4) -0.3642(3) 0.0815(13) Uani 1 1 d . . . . .
H16 H 0.6337 0.3615 -0.3968 0.098 Uiso 1 1 calc R U . . .
C17 C 0.6845(4) 0.4194(3) -0.2528(2) 0.0511(8) Uani 1 1 d . . . . .
C18 C 0.6440(4) 0.3279(3) -0.1882(3) 0.0538(9) Uani 1 1 d . . . . .
H18 H 0.6001 0.2679 -0.2207 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6656(4) 0.3230(2) -0.0823(2) 0.0434(8) Uani 1 1 d . . . . .
H19 H 0.6462 0.2591 -0.0413 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7500(4) 0.3465(2) 0.1532(2) 0.0408(7) Uani 1 1 d . . . . .
C22A C 0.6664(17) 0.3799(9) 0.2577(13) 0.033(3) Uani 0.5 1 d . U P A 2
H21A H 0.6065 0.4474 0.2636 0.039 Uiso 0.5 1 calc R U P A 2
C23A C 0.6790(8) 0.3095(5) 0.3450(6) 0.0361(17) Uani 0.5 1 d . . P A 2
H22A H 0.6251 0.3290 0.4113 0.043 Uiso 0.5 1 calc R U P A 2
C24A C 0.7677(8) 0.2121(5) 0.3381(5) 0.0311(13) Uani 0.5 1 d . . P A 2
C25A C 0.8443(9) 0.1859(5) 0.2413(6) 0.0322(17) Uani 0.5 1 d . . P A 2
H24A H 0.9019 0.1179 0.2340 0.039 Uiso 0.5 1 calc R U P A 2
C26A C 0.839(2) 0.2577(12) 0.1533(9) 0.034(3) Uani 0.5 1 d . U P A 2
H25A H 0.9053 0.2395 0.0904 0.040 Uiso 0.5 1 calc R U P A 2
C27A C 0.7834(7) 0.1422(6) 0.4360(5) 0.0330(13) Uani 0.5 1 d . . P A 2
C28A C 0.842(2) 0.1848(8) 0.5269(12) 0.033(3) Uani 0.5 1 d . U P A 2
H27A H 0.8700 0.2579 0.5260 0.040 Uiso 0.5 1 calc R U P A 2
C29A C 0.863(4) 0.120(2) 0.624(2) 0.039(6) Uani 0.5 1 d . . P A 2
H28A H 0.9041 0.1503 0.6856 0.047 Uiso 0.5 1 calc R U P A 2
C30A C 0.8240(11) 0.0183(8) 0.6263(9) 0.041(2) Uani 0.5 1 d . . P A 2
H29A H 0.8405 -0.0249 0.6891 0.050 Uiso 0.5 1 calc R U P A 2
C31A C 0.762(3) -0.0229(15) 0.5410(16) 0.022(4) Uani 0.5 1 d . U P A 2
C32A C 0.7213(12) -0.1384(8) 0.5392(8) 0.048(2) Uani 0.5 1 d . . P A 2
H31A H 0.7410 -0.1823 0.6012 0.058 Uiso 0.5 1 calc R U P A 2
C33A C 0.6587(10) -0.1825(6) 0.4543(9) 0.048(2) Uani 0.5 1 d . . P A 2
H32A H 0.6349 -0.2562 0.4581 0.057 Uiso 0.5 1 calc R U P A 2
C34A C 0.625(4) -0.119(2) 0.354(3) 0.042(5) Uani 0.5 1 d . . P A 2
H33A H 0.5789 -0.1501 0.2934 0.050 Uiso 0.5 1 calc R U P A 2
C35A C 0.664(3) -0.0164(16) 0.3533(10) 0.035(4) Uani 0.5 1 d . . P A 2
H34A H 0.6402 0.0268 0.2914 0.042 Uiso 0.5 1 calc R U P A 2
C36A C 0.7380(14) 0.0323(9) 0.4407(10) 0.029(3) Uani 0.5 1 d . U P A 2
C29 C 0.642(4) -0.1260(17) 0.381(2) 0.026(5) Uani 0.5 1 d . . P A 1
H29 H 0.6047 -0.1892 0.3507 0.031 Uiso 0.5 1 calc R U P A 1
C34 C 0.868(4) 0.145(2) 0.620(3) 0.036(4) Uani 0.5 1 d . U P A 1
H34 H 0.9085 0.2064 0.6518 0.044 Uiso 0.5 1 calc R U P A 1
C22 C 0.832(2) 0.2415(12) 0.1182(10) 0.033(3) Uani 0.5 1 d . U P A 1
H22 H 0.8879 0.2352 0.0496 0.040 Uiso 0.5 1 calc R U P A 1
C31 C 0.738(3) -0.0439(15) 0.5248(17) 0.028(4) Uani 0.5 1 d . U P A 1
C23 C 0.8228(8) 0.1552(5) 0.1890(5) 0.0310(16) Uani 0.5 1 d . . P A 1
H23 H 0.8799 0.0895 0.1703 0.037 Uiso 0.5 1 calc R U P A 1
C36 C 0.7632(15) 0.0617(10) 0.4674(10) 0.031(3) Uani 0.5 1 d . U P A 1
C24 C 0.7314(8) 0.1615(4) 0.2883(6) 0.0314(14) Uani 0.5 1 d . . P A 1
C30 C 0.6748(11) -0.1250(9) 0.4808(9) 0.044(3) Uani 0.5 1 d . . P A 1
H30 H 0.6518 -0.1869 0.5242 0.052 Uiso 0.5 1 calc R U P A 1
C25 C 0.6540(9) 0.2589(6) 0.3134(5) 0.0313(16) Uani 0.5 1 d . . P A 1
H25 H 0.5946 0.2664 0.3808 0.038 Uiso 0.5 1 calc R U P A 1
C32 C 0.7790(10) -0.0393(7) 0.6376(8) 0.047(2) Uani 0.5 1 d . . P A 1
H32 H 0.7588 -0.1009 0.6820 0.057 Uiso 0.5 1 calc R U P A 1
C26 C 0.6612(18) 0.3465(9) 0.2421(14) 0.037(3) Uani 0.5 1 d . U P A 1
H26 H 0.5966 0.4099 0.2604 0.044 Uiso 0.5 1 calc R U P A 1
C35 C 0.833(2) 0.1468(8) 0.5163(14) 0.039(3) Uani 0.5 1 d . U P A 1
H35 H 0.8570 0.2095 0.4743 0.047 Uiso 0.5 1 calc R U P A 1
C27 C 0.7166(7) 0.0638(5) 0.3580(6) 0.0310(13) Uani 0.5 1 d . . P A 1
C28 C 0.662(3) -0.0275(16) 0.3142(10) 0.034(3) Uani 0.5 1 d . . P A 1
H28 H 0.6373 -0.0270 0.2408 0.040 Uiso 0.5 1 calc R U P A 1
C33 C 0.8443(11) 0.0469(9) 0.6833(7) 0.047(2) Uani 0.5 1 d . . P A 1
H33 H 0.8737 0.0427 0.7560 0.057 Uiso 0.5 1 calc R U P A 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
N1 C1 1.395(3) . ?
N1 C20 1.387(3) . ?
N1 C21 1.413(3) . ?
C1 C2 1.409(4) . ?
C1 C10 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(4) . ?
C4 C5 1.414(4) . ?
C4 C9 1.427(4) . ?
C20 C11 1.394(3) . ?
C20 C19 1.404(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.348(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(4) . ?
C9 C10 1.439(3) . ?
C10 C11 1.437(3) . ?
C11 C12 1.431(4) . ?
C12 C13 1.410(4) . ?
C12 C17 1.432(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.352(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(4) . ?
C17 C18 1.417(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.349(4) . ?
C19 H19 0.9500 . ?
C21 C22A 1.504(15) . ?
C21 C26A 1.281(16) . ?
C21 C22 1.510(14) . ?
C21 C26 1.281(17) . ?
C22A H21A 0.9500 . ?
C22A C23A 1.387(18) . ?
C23A H22A 0.9500 . ?
C23A C24A 1.378(9) . ?
C24A C25A 1.374(9) . ?
C24A C27A 1.490(8) . ?
C25A H24A 0.9500 . ?
C25A C26A 1.400(16) . ?
C26A H25A 0.9500 . ?
C27A C28A 1.381(17) . ?
C27A C36A 1.435(12) . ?
C28A H27A 0.9500 . ?
C28A C29A 1.45(3) . ?
C29A H28A 0.9500 . ?
C29A C30A 1.32(3) . ?
C30A H29A 0.9500 . ?
C30A C31A 1.32(2) . ?
C31A C32A 1.50(2) . ?
C31A C36A 1.43(3) . ?
C32A H31A 0.9500 . ?
C32A C33A 1.336(15) . ?
C33A H32A 0.9500 . ?
C33A C34A 1.50(3) . ?
C34A H33A 0.9500 . ?
C34A C35A 1.34(3) . ?
C35A H34A 0.9500 . ?
C35A C36A 1.426(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.29(3) . ?
C29 C28 1.48(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.35(4) . ?
C34 C33 1.45(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(17) . ?
C31 C36 1.50(2) . ?
C31 C30 1.29(2) . ?
C31 C32 1.47(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(9) . ?
C36 C35 1.389(15) . ?
C36 C27 1.435(14) . ?
C24 C25 1.379(9) . ?
C24 C27 1.484(8) . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.393(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(14) . ?
C26 H26 0.9500 . ?
C35 H35 0.9500 . ?
C27 C28 1.38(2) . ?
C28 H28 0.9500 . ?
C33 H33 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 C21 126.3(2) . . ?
C20 N1 C1 107.5(2) . . ?
C20 N1 C21 126.2(2) . . ?
N1 C1 C2 127.1(2) . . ?
C10 C1 N1 109.3(2) . . ?
C10 C1 C2 123.6(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C9 120.3(3) . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 C9 118.1(3) . . ?
N1 C20 C11 109.3(2) . . ?
N1 C20 C19 127.9(2) . . ?
C11 C20 C19 122.8(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C10 117.1(3) . . ?
C8 C9 C4 118.3(3) . . ?
C8 C9 C10 124.2(3) . . ?
C1 C10 C9 118.0(2) . . ?
C1 C10 C11 107.0(2) . . ?
C11 C10 C9 134.7(3) . . ?
C20 C11 C10 106.6(2) . . ?
C20 C11 C12 118.1(2) . . ?
C12 C11 C10 135.1(2) . . ?
C11 C12 C17 117.8(3) . . ?
C13 C12 C11 124.3(3) . . ?
C13 C12 C17 117.5(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.5(4) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C12 118.3(3) . . ?
C16 C17 C18 122.3(3) . . ?
C18 C17 C12 119.3(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 H18 118.9 . . ?
C20 C19 H19 120.9 . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 H19 120.9 . . ?
N1 C21 C22A 114.4(5) . . ?
N1 C21 C22 113.7(6) . . ?
C26A C21 N1 127.1(6) . . ?
C26A C21 C22A 117.1(8) . . ?
C26 C21 N1 127.3(6) . . ?
C26 C21 C22 117.6(8) . . ?
C21 C22A H21A 120.9 . . ?
C23A C22A C21 118.2(9) . . ?
C23A C22A H21A 120.9 . . ?
C22A C23A H22A 119.2 . . ?
C24A C23A C22A 121.6(8) . . ?
C24A C23A H22A 119.2 . . ?
C23A C24A C27A 118.9(6) . . ?
C25A C24A C23A 118.0(6) . . ?
C25A C24A C27A 123.0(6) . . ?
C24A C25A H24A 119.4 . . ?
C24A C25A C26A 121.2(8) . . ?
C26A C25A H24A 119.4 . . ?
C21 C26A C25A 123.5(10) . . ?
C21 C26A H25A 118.3 . . ?
C25A C26A H25A 118.3 . . ?
C28A C27A C24A 118.9(7) . . ?
C28A C27A C36A 118.1(8) . . ?
C36A C27A C24A 122.9(7) . . ?
C27A C28A H27A 119.4 . . ?
C27A C28A C29A 121.1(14) . . ?
C29A C28A H27A 119.4 . . ?
C28A C29A H28A 120.0 . . ?
C30A C29A C28A 120(2) . . ?
C30A C29A H28A 120.0 . . ?
C29A C30A H29A 120.2 . . ?
C29A C30A C31A 119.7(18) . . ?
C31A C30A H29A 120.2 . . ?
C30A C31A C32A 121.5(16) . . ?
C30A C31A C36A 125.6(14) . . ?
C36A C31A C32A 112.8(13) . . ?
C31A C32A H31A 118.5 . . ?
C33A C32A C31A 122.9(11) . . ?
C33A C32A H31A 118.5 . . ?
C32A C33A H32A 119.0 . . ?
C32A C33A C34A 121.9(14) . . ?
C34A C33A H32A 119.0 . . ?
C33A C34A H33A 122.1 . . ?
C35A C34A C33A 116(2) . . ?
C35A C34A H33A 122.1 . . ?
C34A C35A H34A 118.1 . . ?
C34A C35A C36A 124(2) . . ?
C36A C35A H34A 118.1 . . ?
C31A C36A C27A 115.4(10) . . ?
C35A C36A C27A 122.1(13) . . ?
C35A C36A C31A 122.4(14) . . ?
C30 C29 H29 120.5 . . ?
C30 C29 C28 119.0(16) . . ?
C28 C29 H29 120.5 . . ?
C35 C34 H34 120.6 . . ?
C35 C34 C33 119(3) . . ?
C33 C34 H34 120.6 . . ?
C21 C22 H22 121.1 . . ?
C23 C22 C21 117.7(9) . . ?
C23 C22 H22 121.1 . . ?
C30 C31 C36 123.3(17) . . ?
C30 C31 C32 125.4(18) . . ?
C32 C31 C36 111.0(12) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(7) . . ?
C24 C23 H23 119.1 . . ?
C35 C36 C31 122.0(13) . . ?
C35 C36 C27 124.1(13) . . ?
C27 C36 C31 113.8(10) . . ?
C23 C24 C27 119.2(5) . . ?
C25 C24 C23 117.2(6) . . ?
C25 C24 C27 123.6(6) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 C29 123.4(17) . . ?
C31 C30 H30 118.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(8) . . ?
C26 C25 H25 119.3 . . ?
C31 C32 H32 117.5 . . ?
C33 C32 C31 125.0(10) . . ?
C33 C32 H32 117.5 . . ?
C21 C26 C25 123.7(9) . . ?
C21 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C34 C35 C36 123.2(18) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C36 C27 C24 121.8(7) . . ?
C28 C27 C36 119.9(9) . . ?
C28 C27 C24 118.3(9) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(13) . . ?
C27 C28 H28 119.8 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.7(16) . . ?
C32 C33 H33 120.2 . . ?

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 -179.1(2) . . . . ?
N1 C1 C10 C9 169.3(2) . . . . ?
N1 C1 C10 C11 -5.2(3) . . . . ?
N1 C20 C11 C10 -5.5(3) . . . . ?
N1 C20 C11 C12 169.2(2) . . . . ?
N1 C20 C19 C18 -178.8(3) . . . . ?
N1 C21 C22A C23A -172.5(6) . . . . ?
N1 C21 C26A C25A 173.7(8) . . . . ?
N1 C21 C22 C23 -174.1(8) . . . . ?
N1 C21 C26 C25 173.1(7) . . . . ?
C1 N1 C20 C11 2.4(3) . . . . ?
C1 N1 C20 C19 -174.7(2) . . . . ?
C1 N1 C21 C22A 39.8(6) . . . . ?
C1 N1 C21 C26A -126.4(8) . . . . ?
C1 N1 C21 C22 -141.0(7) . . . . ?
C1 N1 C21 C26 53.3(8) . . . . ?
C1 C2 C3 C4 4.9(4) . . . . ?
C1 C10 C11 C20 6.5(3) . . . . ?
C1 C10 C11 C12 -166.8(3) . . . . ?
C2 C1 C10 C9 -13.8(4) . . . . ?
C2 C1 C10 C11 171.7(2) . . . . ?
C2 C3 C4 C5 172.6(3) . . . . ?
C2 C3 C4 C9 -4.7(4) . . . . ?
C3 C4 C5 C6 -171.6(3) . . . . ?
C3 C4 C9 C8 169.2(2) . . . . ?
C3 C4 C9 C10 -4.6(4) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C4 C9 C10 C1 13.3(3) . . . . ?
C4 C9 C10 C11 -174.2(3) . . . . ?
C20 N1 C1 C2 -174.9(2) . . . . ?
C20 N1 C1 C10 1.9(3) . . . . ?
C20 N1 C21 C22A -139.8(6) . . . . ?
C20 N1 C21 C26A 54.0(9) . . . . ?
C20 N1 C21 C22 39.4(7) . . . . ?
C20 N1 C21 C26 -126.2(8) . . . . ?
C20 C11 C12 C13 -160.2(2) . . . . ?
C20 C11 C12 C17 13.2(3) . . . . ?
C5 C4 C9 C8 -8.1(4) . . . . ?
C5 C4 C9 C10 178.0(2) . . . . ?
C5 C6 C7 C8 -3.8(6) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C7 C8 C9 C4 4.8(4) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
C8 C9 C10 C1 -160.2(2) . . . . ?
C8 C9 C10 C11 12.4(4) . . . . ?
C9 C4 C5 C6 5.8(5) . . . . ?
C9 C10 C11 C20 -166.6(3) . . . . ?
C9 C10 C11 C12 20.1(5) . . . . ?
C10 C1 C2 C3 4.6(4) . . . . ?
C10 C11 C12 C13 12.5(4) . . . . ?
C10 C11 C12 C17 -174.1(3) . . . . ?
C11 C20 C19 C18 4.5(4) . . . . ?
C11 C12 C13 C14 178.0(3) . . . . ?
C11 C12 C17 C16 177.8(3) . . . . ?
C11 C12 C17 C18 -4.7(4) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C12 C17 C18 C19 -4.5(4) . . . . ?
C13 C12 C17 C16 -8.4(4) . . . . ?
C13 C12 C17 C18 169.1(2) . . . . ?
C13 C14 C15 C16 -4.0(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C12 6.3(5) . . . . ?
C15 C16 C17 C18 -171.1(3) . . . . ?
C16 C17 C18 C19 172.9(3) . . . . ?
C17 C12 C13 C14 4.6(4) . . . . ?
C17 C18 C19 C20 4.8(4) . . . . ?
C19 C20 C11 C10 171.8(2) . . . . ?
C19 C20 C11 C12 -13.6(4) . . . . ?
C21 N1 C1 C2 5.4(4) . . . . ?
C21 N1 C1 C10 -177.8(2) . . . . ?
C21 N1 C20 C11 -178.0(2) . . . . ?
C21 N1 C20 C19 4.9(4) . . . . ?
C21 C22A C23A C24A 1.0(11) . . . . ?
C21 C22 C23 C24 3.9(15) . . . . ?
C22A C21 C26A C25A 7.9(16) . . . . ?
C22A C21 C22 C23 4.9(17) . . . . ?
C22A C21 C26 C25 -141(5) . . . . ?
C22A C23A C24A C25A 0.0(10) . . . . ?
C22A C23A C24A C27A 177.3(7) . . . . ?
C23A C24A C25A C26A 2.6(12) . . . . ?
C23A C24A C27A C28A -49.8(10) . . . . ?
C23A C24A C27A C36A 129.5(8) . . . . ?
C24A C25A C26A C21 -7.1(17) . . . . ?
C24A C27A C28A C29A -179.0(17) . . . . ?
C24A C27A C36A C31A 179.8(11) . . . . ?
C24A C27A C36A C35A -4.0(15) . . . . ?
C25A C24A C27A C28A 127.3(10) . . . . ?
C25A C24A C27A C36A -53.4(10) . . . . ?
C26A C21 C22A C23A -4.9(12) . . . . ?
C26A C21 C22 C23 46(3) . . . . ?
C26A C21 C26 C25 -7.1(15) . . . . ?
C27A C24A C25A C26A -174.5(9) . . . . ?
C27A C28A C29A C30A 0(3) . . . . ?
C28A C27A C36A C31A -0.9(15) . . . . ?
C28A C27A C36A C35A 175.2(13) . . . . ?
C28A C29A C30A C31A -2(3) . . . . ?
C29A C30A C31A C32A 178.1(19) . . . . ?
C29A C30A C31A C36A 3(3) . . . . ?
C30A C31A C32A C33A -180.0(12) . . . . ?
C30A C31A C36A C27A -1(2) . . . . ?
C30A C31A C36A C35A -177.4(16) . . . . ?
C31A C32A C33A C34A 0(2) . . . . ?
C32A C31A C36A C27A -177.0(10) . . . . ?
C32A C31A C36A C35A 7(2) . . . . ?
C32A C33A C34A C35A 1(3) . . . . ?
C33A C34A C35A C36A 2(4) . . . . ?
C34A C35A C36A C27A 178(2) . . . . ?
C34A C35A C36A C31A -6(3) . . . . ?
C36A C27A C28A C29A 2(2) . . . . ?
C36A C31A C32A C33A -4.0(19) . . . . ?
C22 C21 C22A C23A 8.5(15) . . . . ?
C22 C21 C26A C25A -139(5) . . . . ?
C22 C21 C26 C25 8.0(16) . . . . ?
C22 C23 C24 C25 -1.5(12) . . . . ?
C22 C23 C24 C27 176.1(9) . . . . ?
C31 C36 C35 C34 -6(3) . . . . ?
C31 C36 C27 C24 179.5(11) . . . . ?
C31 C36 C27 C28 -2.7(16) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C23 C24 C25 C26 2.0(11) . . . . ?
C23 C24 C27 C36 129.0(8) . . . . ?
C23 C24 C27 C28 -48.8(12) . . . . ?
C36 C31 C30 C29 6(3) . . . . ?
C36 C31 C32 C33 -4(2) . . . . ?
C36 C27 C28 C29 3(2) . . . . ?
C24 C25 C26 C21 -5.8(16) . . . . ?
C24 C27 C28 C29 -178.7(16) . . . . ?
C30 C29 C28 C27 0(3) . . . . ?
C30 C31 C36 C35 -179.2(16) . . . . ?
C30 C31 C36 C27 -2(2) . . . . ?
C30 C31 C32 C33 -179.6(15) . . . . ?
C25 C24 C27 C36 -53.6(10) . . . . ?
C25 C24 C27 C28 128.6(11) . . . . ?
C32 C31 C36 C35 5(2) . . . . ?
C32 C31 C36 C27 -177.1(11) . . . . ?
C32 C31 C30 C29 -179(2) . . . . ?
C26 C21 C22A C23A 46(3) . . . . ?
C26 C21 C26A C25A -6.1(15) . . . . ?
C26 C21 C22 C23 -7.0(15) . . . . ?
C35 C34 C33 C32 -3(3) . . . . ?
C35 C36 C27 C24 -3.2(16) . . . . ?
C35 C36 C27 C28 174.6(14) . . . . ?
C27 C36 C35 C34 176.9(18) . . . . ?
C27 C24 C25 C26 -175.5(8) . . . . ?
C28 C29 C30 C31 -5(3) . . . . ?
C33 C34 C35 C36 4(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
