# Supplementary Information (SI) for Nanoscale.
# 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 
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data_cu_ny_pfcz_0m
_database_code_depnum_ccdc_archive 'CCDC 2495292'
loop_
_audit_author_name
_audit_author_address
'Yi Tan'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2025-10-14 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-07-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H8 O, C31 H21 N'
_chemical_formula_sum            'C35 H29 N O'
_chemical_formula_weight         479.59
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   15.2065(10)
_cell_length_b                   10.9860(7)
_cell_length_c                   15.9067(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.571(4)
_cell_angle_gamma                90
_cell_volume                     2533.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      64.900
_cell_measurement_theta_min      3.525
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1358 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.8169.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18335
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.780
_diffrn_reflns_theta_min         3.525
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_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                2939
_reflns_number_total             4635
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0042(5)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4635
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+0.3136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 C35B-C34 \\sim C35-C34
 with sigma of 0.02
 O1-C35B \\sim O1-C35
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C35B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Fixed Sof: H34A(0.65) H34B(0.65) H34C(0.35) H34D(0.35) C35(0.35) H35A(0.35)
 H35B(0.35) C35B(0.65) H35C(0.65) H35D(0.65)
5.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C34(H34C,H34D), C35(H35A,
 H35B), C35B(H35C,H35D)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C23(H23),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_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 0.48351(14) 0.7503(2) 0.47123(13) 0.0550(6) Uani 1 1 d D . . . .
C32 C 0.5157(2) 0.8531(3) 0.4328(2) 0.0599(9) Uani 1 1 d . . . . .
H32A H 0.475005 0.924357 0.430062 0.072 Uiso 1 1 calc R U . . .
H32B H 0.516692 0.833753 0.372284 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6115(2) 0.8793(4) 0.4918(3) 0.0683(10) Uani 1 1 d . . . . .
H33A H 0.623081 0.968008 0.497801 0.082 Uiso 1 1 calc R U . . .
H33B H 0.658467 0.841187 0.468575 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6131(3) 0.8236(4) 0.5789(3) 0.0763(11) Uani 1 1 d D . . . .
H34A H 0.676436 0.798820 0.613051 0.092 Uiso 0.65 1 calc R U P A 1
H34B H 0.589288 0.881374 0.614541 0.092 Uiso 0.65 1 calc R U P A 1
H34C H 0.661162 0.759848 0.597317 0.092 Uiso 0.35 1 calc R U P B 2
H34D H 0.623717 0.886013 0.625779 0.092 Uiso 0.35 1 calc R U P B 2
C35 C 0.5219(7) 0.7723(12) 0.5589(6) 0.056(2) Uani 0.35 1 d D U P C 2
H35A H 0.525087 0.695089 0.591817 0.067 Uiso 0.35 1 calc R U P C 2
H35B H 0.481807 0.829092 0.578962 0.067 Uiso 0.35 1 calc R U P C 2
C35B C 0.5513(4) 0.7151(6) 0.5532(4) 0.0580(14) Uani 0.65 1 d D U P C 1
H35C H 0.586385 0.642772 0.544620 0.070 Uiso 0.65 1 calc R U P C 1
H35D H 0.521195 0.696484 0.598948 0.070 Uiso 0.65 1 calc R U P C 1
N1 N 0.43730(15) 0.5599(2) 0.34531(15) 0.0468(6) Uani 1 1 d . . . . .
H1 H 0.440262 0.602567 0.392924 0.056 Uiso 1 1 calc R U . . .
C1 C 0.66210(15) 0.3940(2) 0.07787(15) 0.0320(6) Uani 1 1 d . . . . .
C2 C 0.65337(17) 0.2772(2) 0.10791(17) 0.0361(6) Uani 1 1 d . . . . .
H2 H 0.656225 0.265713 0.167867 0.043 Uiso 1 1 calc R U . . .
C3 C 0.64056(18) 0.1768(3) 0.05234(18) 0.0421(6) Uani 1 1 d . . . . .
H3 H 0.634868 0.097695 0.074196 0.051 Uiso 1 1 calc R U . . .
C4 C 0.63615(18) 0.1932(3) -0.03524(18) 0.0429(7) Uani 1 1 d . . . . .
H4 H 0.628418 0.124957 -0.073455 0.051 Uiso 1 1 calc R U . . .
C5 C 0.64296(19) 0.3081(3) -0.06680(17) 0.0430(7) Uani 1 1 d . . . . .
H5 H 0.638826 0.319224 -0.127100 0.052 Uiso 1 1 calc R U . . .
C6 C 0.65588(17) 0.4083(3) -0.01093(16) 0.0377(6) Uani 1 1 d . . . . .
H6 H 0.660516 0.487281 -0.033456 0.045 Uiso 1 1 calc R U . . .
C7 C 0.68449(16) 0.5012(2) 0.14322(15) 0.0319(5) Uani 1 1 d . . . . .
C8 C 0.67956(16) 0.6251(2) 0.09788(15) 0.0330(6) Uani 1 1 d . . . . .
C9 C 0.60281(18) 0.6862(2) 0.04588(16) 0.0371(6) Uani 1 1 d . . . . .
H9 H 0.543107 0.651232 0.033448 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6147(2) 0.8003(3) 0.01195(17) 0.0428(7) Uani 1 1 d . . . . .
H10 H 0.562624 0.843325 -0.023930 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7016(2) 0.8510(3) 0.03026(18) 0.0462(7) Uani 1 1 d . . . . .
H11 H 0.708443 0.927934 0.005727 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7788(2) 0.7922(3) 0.08352(19) 0.0438(7) Uani 1 1 d . . . . .
H12 H 0.838227 0.828124 0.096519 0.053 Uiso 1 1 calc R U . . .
C13 C 0.76682(17) 0.6791(2) 0.11740(16) 0.0366(6) Uani 1 1 d . . . . .
C14 C 0.83382(17) 0.5990(2) 0.17808(16) 0.0348(6) Uani 1 1 d . . . . .
C15 C 0.92750(18) 0.6140(3) 0.21973(18) 0.0435(7) Uani 1 1 d . . . . .
H15 H 0.958523 0.684879 0.209455 0.052 Uiso 1 1 calc R U . . .
C16 C 0.97513(18) 0.5243(3) 0.27642(18) 0.0473(7) Uani 1 1 d . . . . .
H16 H 1.039405 0.533383 0.304774 0.057 Uiso 1 1 calc R U . . .
C17 C 0.93006(18) 0.4219(3) 0.29210(17) 0.0450(7) Uani 1 1 d . . . . .
H17 H 0.963791 0.360849 0.330929 0.054 Uiso 1 1 calc R U . . .
C18 C 0.83583(17) 0.4066(3) 0.25183(16) 0.0395(6) Uani 1 1 d . . . . .
H18 H 0.805079 0.336121 0.263220 0.047 Uiso 1 1 calc R U . . .
C19 C 0.78765(16) 0.4958(2) 0.19493(15) 0.0330(6) Uani 1 1 d . . . . .
C20 C 0.53497(16) 0.4531(2) 0.18056(15) 0.0333(6) Uani 1 1 d . . . . .
H20 H 0.514144 0.404494 0.128965 0.040 Uiso 1 1 calc R U . . .
C21 C 0.62206(16) 0.5043(2) 0.20316(15) 0.0316(5) Uani 1 1 d . . . . .
C22 C 0.65104(17) 0.5751(2) 0.28104(16) 0.0369(6) Uani 1 1 d . . . . .
H22 H 0.711385 0.608844 0.297877 0.044 Uiso 1 1 calc R U . . .
C23 C 0.59581(18) 0.5970(3) 0.33288(17) 0.0410(6) Uani 1 1 d . . . . .
H23 H 0.617230 0.644663 0.384907 0.049 Uiso 1 1 calc R U . . .
C24 C 0.50737(18) 0.5478(3) 0.30777(16) 0.0379(6) Uani 1 1 d . . . . .
C25 C 0.47758(17) 0.4724(2) 0.23293(15) 0.0346(6) Uani 1 1 d . . . . .
C26 C 0.38426(17) 0.4360(3) 0.22663(16) 0.0368(6) Uani 1 1 d . . . . .
C27 C 0.31911(18) 0.3606(3) 0.16950(17) 0.0428(6) Uani 1 1 d . . . . .
H27 H 0.333265 0.319690 0.122575 0.051 Uiso 1 1 calc R U . . .
C28 C 0.23421(19) 0.3464(3) 0.18216(19) 0.0505(7) Uani 1 1 d . . . . .
H28 H 0.189679 0.295024 0.143630 0.061 Uiso 1 1 calc R U . . .
C29 C 0.2121(2) 0.4065(3) 0.2509(2) 0.0538(8) Uani 1 1 d . . . . .
H29 H 0.152765 0.395820 0.257962 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2754(2) 0.4808(3) 0.3085(2) 0.0524(8) Uani 1 1 d . . . . .
H30 H 0.260559 0.521545 0.355079 0.063 Uiso 1 1 calc R U . . .
C31 C 0.36143(18) 0.4943(3) 0.29625(17) 0.0420(6) 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 C32 1.439(4) . ?
O1 C35 1.361(9) . ?
O1 C35B 1.449(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.505(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.508(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C35 1.441(11) . ?
C34 C35B 1.496(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
N1 H1 0.8800 . ?
N1 C24 1.376(3) . ?
N1 C31 1.384(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.396(3) . ?
C1 C7 1.539(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.531(4) . ?
C7 C19 1.537(3) . ?
C7 C21 1.535(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.400(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 C14 1.466(4) . ?
C14 C15 1.388(4) . ?
C14 C19 1.401(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C20 C25 1.393(3) . ?
C21 C22 1.416(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C24 C25 1.408(4) . ?
C25 C26 1.449(4) . ?
C26 C27 1.396(4) . ?
C26 C31 1.411(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?

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
C32 O1 C35B 110.6(3) . . ?
C35 O1 C32 101.6(5) . . ?
O1 C32 H32A 110.6 . . ?
O1 C32 H32B 110.6 . . ?
O1 C32 C33 105.9(3) . . ?
H32A C32 H32B 108.7 . . ?
C33 C32 H32A 110.6 . . ?
C33 C32 H32B 110.6 . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
C32 C33 C34 103.9(3) . . ?
H33A C33 H33B 109.0 . . ?
C34 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
C33 C34 H34C 111.4 . . ?
C33 C34 H34D 111.4 . . ?
H34A C34 H34B 109.0 . . ?
H34C C34 H34D 109.2 . . ?
C35 C34 C33 102.0(5) . . ?
C35 C34 H34C 111.4 . . ?
C35 C34 H34D 111.4 . . ?
C35B C34 C33 103.8(3) . . ?
C35B C34 H34A 111.0 . . ?
C35B C34 H34B 111.0 . . ?
O1 C35 C34 112.5(7) . . ?
O1 C35 H35A 109.1 . . ?
O1 C35 H35B 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
O1 C35B C34 104.5(4) . . ?
O1 C35B H35C 110.8 . . ?
O1 C35B H35D 110.8 . . ?
C34 C35B H35C 110.8 . . ?
C34 C35B H35D 110.8 . . ?
H35C C35B H35D 108.9 . . ?
C24 N1 H1 125.4 . . ?
C24 N1 C31 109.1(2) . . ?
C31 N1 H1 125.4 . . ?
C2 C1 C6 117.9(2) . . ?
C2 C1 C7 119.9(2) . . ?
C6 C1 C7 122.1(2) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 113.10(18) . . ?
C8 C7 C19 100.55(19) . . ?
C8 C7 C21 108.7(2) . . ?
C19 C7 C1 108.3(2) . . ?
C21 C7 C1 112.6(2) . . ?
C21 C7 C19 113.02(18) . . ?
C9 C8 C7 128.7(2) . . ?
C9 C8 C13 119.9(2) . . ?
C13 C8 C7 111.3(2) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.0(3) . . ?
C13 C12 H12 121.0 . . ?
C8 C13 C14 108.4(2) . . ?
C12 C13 C8 121.3(2) . . ?
C12 C13 C14 130.3(2) . . ?
C15 C14 C13 130.7(3) . . ?
C15 C14 C19 120.4(2) . . ?
C19 C14 C13 108.8(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C7 110.9(2) . . ?
C18 C19 C7 129.1(2) . . ?
C18 C19 C14 120.1(2) . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C25 120.4(2) . . ?
C25 C20 H20 119.8 . . ?
C20 C21 C7 123.6(2) . . ?
C20 C21 C22 118.1(2) . . ?
C22 C21 C7 117.9(2) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.7(2) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.4(2) . . ?
C24 C23 H23 120.8 . . ?
N1 C24 C23 130.2(2) . . ?
N1 C24 C25 109.3(2) . . ?
C23 C24 C25 120.5(2) . . ?
C20 C25 C24 119.7(2) . . ?
C20 C25 C26 134.0(2) . . ?
C24 C25 C26 106.2(2) . . ?
C27 C26 C25 134.2(2) . . ?
C27 C26 C31 119.1(2) . . ?
C31 C26 C25 106.8(2) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.0(3) . . ?
C31 C30 H30 121.0 . . ?
N1 C31 C26 108.6(2) . . ?
N1 C31 C30 129.6(3) . . ?
C30 C31 C26 121.8(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
O1 C32 C33 C34 -22.6(4) . . . . ?
C32 O1 C35 C34 -37.6(9) . . . . ?
C32 O1 C35B C34 17.6(5) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C32 C33 C34 C35B 33.1(4) . . . . ?
C33 C34 C35 O1 23.0(10) . . . . ?
C33 C34 C35B O1 -31.2(5) . . . . ?
C35 O1 C32 C33 35.9(6) . . . . ?
C35B O1 C32 C33 3.3(4) . . . . ?
N1 C24 C25 C20 175.9(2) . . . . ?
N1 C24 C25 C26 -1.0(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C7 C8 C9 69.4(3) . . . . ?
C1 C7 C8 C13 -112.9(2) . . . . ?
C1 C7 C19 C14 116.8(2) . . . . ?
C1 C7 C19 C18 -63.2(3) . . . . ?
C1 C7 C21 C20 -24.9(3) . . . . ?
C1 C7 C21 C22 162.6(2) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
C2 C1 C7 C8 -172.7(2) . . . . ?
C2 C1 C7 C19 76.8(3) . . . . ?
C2 C1 C7 C21 -48.9(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
C6 C1 C7 C8 11.5(3) . . . . ?
C6 C1 C7 C19 -99.0(3) . . . . ?
C6 C1 C7 C21 135.3(2) . . . . ?
C7 C1 C2 C3 -174.8(2) . . . . ?
C7 C1 C6 C5 174.8(2) . . . . ?
C7 C8 C9 C10 179.1(2) . . . . ?
C7 C8 C13 C12 -179.8(2) . . . . ?
C7 C8 C13 C14 -1.9(3) . . . . ?
C7 C21 C22 C23 171.3(2) . . . . ?
C8 C7 C19 C14 -2.0(2) . . . . ?
C8 C7 C19 C18 178.0(2) . . . . ?
C8 C7 C21 C20 101.3(3) . . . . ?
C8 C7 C21 C22 -71.3(3) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C8 C13 C14 C15 -176.6(3) . . . . ?
C8 C13 C14 C19 0.5(3) . . . . ?
C9 C8 C13 C12 -1.9(4) . . . . ?
C9 C8 C13 C14 176.0(2) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C8 0.6(4) . . . . ?
C11 C12 C13 C14 -176.8(3) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C12 C13 C14 C19 178.2(3) . . . . ?
C13 C8 C9 C10 1.6(4) . . . . ?
C13 C14 C15 C16 178.4(3) . . . . ?
C13 C14 C19 C7 1.1(3) . . . . ?
C13 C14 C19 C18 -179.0(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C14 C19 C7 178.5(2) . . . . ?
C15 C14 C19 C18 -1.5(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C18 C19 C7 -179.6(2) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C19 C7 C8 C9 -175.3(2) . . . . ?
C19 C7 C8 C13 2.4(2) . . . . ?
C19 C7 C21 C20 -148.0(2) . . . . ?
C19 C7 C21 C22 39.5(3) . . . . ?
C19 C14 C15 C16 1.6(4) . . . . ?
C20 C21 C22 C23 -1.6(4) . . . . ?
C20 C25 C26 C27 5.7(5) . . . . ?
C20 C25 C26 C31 -174.4(3) . . . . ?
C21 C7 C8 C9 -56.4(3) . . . . ?
C21 C7 C8 C13 121.3(2) . . . . ?
C21 C7 C19 C14 -117.8(2) . . . . ?
C21 C7 C19 C18 62.3(3) . . . . ?
C21 C20 C25 C24 2.1(4) . . . . ?
C21 C20 C25 C26 177.9(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 N1 -176.9(3) . . . . ?
C22 C23 C24 C25 3.1(4) . . . . ?
C23 C24 C25 C20 -4.0(4) . . . . ?
C23 C24 C25 C26 179.1(2) . . . . ?
C24 N1 C31 C26 1.5(3) . . . . ?
C24 N1 C31 C30 -179.4(3) . . . . ?
C24 C25 C26 C27 -178.1(3) . . . . ?
C24 C25 C26 C31 1.8(3) . . . . ?
C25 C20 C21 C7 -171.9(2) . . . . ?
C25 C20 C21 C22 0.7(4) . . . . ?
C25 C26 C27 C28 -179.4(3) . . . . ?
C25 C26 C31 N1 -2.1(3) . . . . ?
C25 C26 C31 C30 178.7(3) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C26 C31 N1 177.9(2) . . . . ?
C27 C26 C31 C30 -1.3(4) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C29 C30 C31 N1 -178.0(3) . . . . ?
C29 C30 C31 C26 0.9(5) . . . . ?
C31 N1 C24 C23 179.6(3) . . . . ?
C31 N1 C24 C25 -0.3(3) . . . . ?
C31 C26 C27 C28 0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_et-pfcz
_database_code_depnum_ccdc_archive 'CCDC 2495293'
loop_
_audit_author_name
_audit_author_address
'Yi Tan'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2025-10-14 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H25 N'
_chemical_formula_sum            'C33 H25 N'
_chemical_formula_weight         435.54
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.4880(18)
_cell_length_b                   8.6581(9)
_cell_length_c                   33.176(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4736.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    38577
_cell_measurement_temperature    294.43
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2791
_reflns_number_total             4186
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.143
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.054
_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)+(0.0305P)²+1.6367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32)
1.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
N1 N 0.68309(9) 0.00750(19) 0.24946(5) 0.0446(5) Uani 1 1 d . . . . .
C1 C 0.82974(13) 0.0500(3) 0.23834(9) 0.0799(8) Uani 1 1 d . . . . .
H1A H 0.819128 0.129063 0.218745 0.120 Uiso 1 1 calc R U . . .
H1B H 0.879026 -0.002839 0.231464 0.120 Uiso 1 1 calc R U . . .
H1C H 0.835213 0.096076 0.264515 0.120 Uiso 1 1 calc R U . . .
C2 C 0.76055(12) -0.0633(2) 0.23878(6) 0.0525(6) Uani 1 1 d . . . . .
H2A H 0.755829 -0.110217 0.212331 0.063 Uiso 1 1 calc R U . . .
H2B H 0.772602 -0.144736 0.257948 0.063 Uiso 1 1 calc R U . . .
C3 C 0.63109(11) 0.0821(2) 0.22292(6) 0.0408(5) Uani 1 1 d . . . . .
C4 C 0.63041(13) 0.0836(3) 0.18105(6) 0.0538(6) Uani 1 1 d . . . . .
H4 H 0.668468 0.027832 0.166337 0.065 Uiso 1 1 calc R U . . .
C5 C 0.57199(14) 0.1696(3) 0.16207(6) 0.0598(7) Uani 1 1 d . . . . .
H5 H 0.571253 0.173038 0.134054 0.072 Uiso 1 1 calc R U . . .
C6 C 0.51372(13) 0.2520(3) 0.18352(6) 0.0542(6) Uani 1 1 d . . . . .
H6 H 0.474996 0.309663 0.169771 0.065 Uiso 1 1 calc R U . . .
C7 C 0.51320(11) 0.2485(2) 0.22483(6) 0.0443(5) Uani 1 1 d . . . . .
H7 H 0.473848 0.302459 0.239161 0.053 Uiso 1 1 calc R U . . .
C8 C 0.57206(11) 0.1636(2) 0.24511(5) 0.0368(5) Uani 1 1 d . . . . .
C9 C 0.59054(10) 0.1390(2) 0.28718(5) 0.0358(5) Uani 1 1 d . . . . .
C10 C 0.65984(11) 0.0440(2) 0.28855(5) 0.0379(5) Uani 1 1 d . . . . .
C11 C 0.69333(11) 0.0007(2) 0.32510(6) 0.0446(5) Uani 1 1 d . . . . .
H11 H 0.739214 -0.061632 0.326108 0.054 Uiso 1 1 calc R U . . .
C12 C 0.55540(10) 0.1897(2) 0.32278(5) 0.0371(5) Uani 1 1 d . . . . .
H12 H 0.509911 0.253174 0.321909 0.044 Uiso 1 1 calc R U . . .
C13 C 0.65690(11) 0.0524(2) 0.35996(6) 0.0416(5) Uani 1 1 d . . . . .
H13 H 0.679034 0.023905 0.384642 0.050 Uiso 1 1 calc R U . . .
C14 C 0.58766(10) 0.1464(2) 0.35956(5) 0.0365(5) Uani 1 1 d . . . . .
C15 C 0.55402(10) 0.2143(2) 0.39884(5) 0.0382(5) Uani 1 1 d . . . . .
C16 C 0.46085(11) 0.2283(2) 0.39843(5) 0.0383(5) Uani 1 1 d . . . . .
C17 C 0.41329(12) 0.1166(3) 0.38020(6) 0.0500(6) Uani 1 1 d . . . . .
H17 H 0.438113 0.034222 0.367123 0.060 Uiso 1 1 calc R U . . .
C18 C 0.32961(13) 0.1253(3) 0.38105(6) 0.0612(7) Uani 1 1 d . . . . .
H18 H 0.298813 0.049692 0.368313 0.073 Uiso 1 1 calc R U . . .
C19 C 0.29177(13) 0.2448(3) 0.40059(7) 0.0644(7) Uani 1 1 d . . . . .
H19 H 0.235471 0.251203 0.400961 0.077 Uiso 1 1 calc R U . . .
C20 C 0.33765(13) 0.3544(3) 0.41951(7) 0.0611(7) Uani 1 1 d . . . . .
H20 H 0.312364 0.434826 0.433191 0.073 Uiso 1 1 calc R U . . .
C21 C 0.42168(12) 0.3466(2) 0.41848(6) 0.0489(6) Uani 1 1 d . . . . .
H21 H 0.452089 0.422138 0.431470 0.059 Uiso 1 1 calc R U . . .
C22 C 0.57797(11) 0.1259(3) 0.43714(5) 0.0445(5) Uani 1 1 d . . . . .
C23 C 0.56157(13) -0.0248(3) 0.44753(6) 0.0593(6) Uani 1 1 d . . . . .
H23 H 0.533455 -0.089137 0.429974 0.071 Uiso 1 1 calc R U . . .
C24 C 0.58778(16) -0.0790(3) 0.48472(8) 0.0766(9) Uani 1 1 d . . . . .
H24 H 0.577738 -0.180921 0.491985 0.092 Uiso 1 1 calc R U . . .
C25 C 0.62847(17) 0.0169(5) 0.51093(8) 0.0876(10) Uani 1 1 d . . . . .
H25 H 0.645087 -0.020764 0.535846 0.105 Uiso 1 1 calc R U . . .
C26 C 0.64477(14) 0.1669(4) 0.50078(7) 0.0765(9) Uani 1 1 d . . . . .
H26 H 0.672180 0.231038 0.518666 0.092 Uiso 1 1 calc R U . . .
C27 C 0.62001(12) 0.2222(3) 0.46355(6) 0.0528(6) Uani 1 1 d . . . . .
C28 C 0.63159(12) 0.3724(3) 0.44440(6) 0.0501(6) Uani 1 1 d . . . . .
C29 C 0.67308(14) 0.5033(4) 0.45697(8) 0.0718(8) Uani 1 1 d . . . . .
H29 H 0.697858 0.506286 0.482143 0.086 Uiso 1 1 calc R U . . .
C30 C 0.67689(14) 0.6283(3) 0.43162(10) 0.0768(8) Uani 1 1 d . . . . .
H30 H 0.704206 0.716757 0.439923 0.092 Uiso 1 1 calc R U . . .
C31 C 0.64121(14) 0.6255(3) 0.39425(8) 0.0674(7) Uani 1 1 d . . . . .
H31 H 0.644779 0.711412 0.377505 0.081 Uiso 1 1 calc R U . . .
C32 C 0.59996(12) 0.4954(2) 0.38139(7) 0.0520(6) Uani 1 1 d . . . . .
H32 H 0.575827 0.493005 0.356060 0.062 Uiso 1 1 calc R U . . .
C33 C 0.59516(11) 0.3697(2) 0.40663(6) 0.0423(5) 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
N1 C2 1.460(2) . ?
N1 C3 1.388(2) . ?
N1 C10 1.389(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.505(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.389(3) . ?
C3 C8 1.410(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(3) . ?
C8 C9 1.444(2) . ?
C9 C10 1.409(2) . ?
C9 C12 1.387(2) . ?
C10 C11 1.384(3) . ?
C11 H11 0.9300 . ?
C11 C13 1.378(3) . ?
C12 H12 0.9300 . ?
C12 C14 1.383(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.402(2) . ?
C14 C15 1.533(2) . ?
C15 C16 1.541(2) . ?
C15 C22 1.535(3) . ?
C15 C33 1.528(3) . ?
C16 C17 1.384(3) . ?
C16 C21 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(3) . ?
C22 C27 1.394(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(3) . ?
C27 C28 1.460(3) . ?
C28 C29 1.388(3) . ?
C28 C33 1.390(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(3) . ?

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
C3 N1 C2 125.55(16) . . ?
C3 N1 C10 108.41(15) . . ?
C10 N1 C2 124.31(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 113.06(17) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 130.05(18) . . ?
N1 C3 C8 109.16(16) . . ?
C4 C3 C8 120.78(19) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.90(19) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.39(19) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 C9 106.56(16) . . ?
C7 C8 C3 119.59(17) . . ?
C7 C8 C9 133.83(17) . . ?
C10 C9 C8 106.75(15) . . ?
C12 C9 C8 133.48(17) . . ?
C12 C9 C10 119.77(16) . . ?
N1 C10 C9 109.08(16) . . ?
C11 C10 N1 130.27(17) . . ?
C11 C10 C9 120.65(16) . . ?
C10 C11 H11 120.9 . . ?
C13 C11 C10 118.26(17) . . ?
C13 C11 H11 120.9 . . ?
C9 C12 H12 119.8 . . ?
C14 C12 C9 120.33(16) . . ?
C14 C12 H12 119.8 . . ?
C11 C13 H13 118.8 . . ?
C11 C13 C14 122.40(17) . . ?
C14 C13 H13 118.8 . . ?
C12 C14 C13 118.60(16) . . ?
C12 C14 C15 120.45(16) . . ?
C13 C14 C15 120.61(16) . . ?
C14 C15 C16 112.52(14) . . ?
C14 C15 C22 114.77(15) . . ?
C22 C15 C16 107.63(14) . . ?
C33 C15 C14 108.69(15) . . ?
C33 C15 C16 112.03(15) . . ?
C33 C15 C22 100.66(15) . . ?
C17 C16 C15 120.93(17) . . ?
C21 C16 C15 121.31(17) . . ?
C21 C16 C17 117.61(18) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 121.0(2) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C15 129.03(19) . . ?
C23 C22 C27 120.5(2) . . ?
C27 C22 C15 110.45(18) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.3(3) . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C28 108.94(17) . . ?
C26 C27 C22 120.0(2) . . ?
C26 C27 C28 131.1(2) . . ?
C29 C28 C27 131.4(2) . . ?
C29 C28 C33 119.8(2) . . ?
C33 C28 C27 108.71(19) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.3(2) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(2) . . ?
C33 C32 H32 120.5 . . ?
C28 C33 C15 111.04(18) . . ?
C32 C33 C15 128.24(17) . . ?
C32 C33 C28 120.7(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 C3 C4 C5 -179.20(19) . . . . ?
N1 C3 C8 C7 179.64(16) . . . . ?
N1 C3 C8 C9 1.1(2) . . . . ?
N1 C10 C11 C13 -179.05(19) . . . . ?
C2 N1 C3 C4 13.4(3) . . . . ?
C2 N1 C3 C8 -167.35(17) . . . . ?
C2 N1 C10 C9 167.62(17) . . . . ?
C2 N1 C10 C11 -13.0(3) . . . . ?
C3 N1 C2 C1 84.7(2) . . . . ?
C3 N1 C10 C9 1.9(2) . . . . ?
C3 N1 C10 C11 -178.7(2) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C8 C9 C10 0.1(2) . . . . ?
C3 C8 C9 C12 179.32(19) . . . . ?
C4 C3 C8 C7 -1.0(3) . . . . ?
C4 C3 C8 C9 -179.53(17) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C6 C7 C8 C3 -0.3(3) . . . . ?
C6 C7 C8 C9 177.8(2) . . . . ?
C7 C8 C9 C10 -178.2(2) . . . . ?
C7 C8 C9 C12 1.1(4) . . . . ?
C8 C3 C4 C5 1.6(3) . . . . ?
C8 C9 C10 N1 -1.2(2) . . . . ?
C8 C9 C10 C11 179.33(17) . . . . ?
C8 C9 C12 C14 -179.70(19) . . . . ?
C9 C10 C11 C13 0.3(3) . . . . ?
C9 C12 C14 C13 0.8(3) . . . . ?
C9 C12 C14 C15 174.20(16) . . . . ?
C10 N1 C2 C1 -78.5(3) . . . . ?
C10 N1 C3 C4 178.8(2) . . . . ?
C10 N1 C3 C8 -1.9(2) . . . . ?
C10 C9 C12 C14 -0.5(3) . . . . ?
C10 C11 C13 C14 0.0(3) . . . . ?
C11 C13 C14 C12 -0.6(3) . . . . ?
C11 C13 C14 C15 -173.96(18) . . . . ?
C12 C9 C10 N1 179.42(16) . . . . ?
C12 C9 C10 C11 0.0(3) . . . . ?
C12 C14 C15 C16 40.4(2) . . . . ?
C12 C14 C15 C22 163.91(17) . . . . ?
C12 C14 C15 C33 -84.3(2) . . . . ?
C13 C14 C15 C16 -146.39(17) . . . . ?
C13 C14 C15 C22 -22.9(2) . . . . ?
C13 C14 C15 C33 88.9(2) . . . . ?
C14 C15 C16 C17 37.2(2) . . . . ?
C14 C15 C16 C21 -147.20(17) . . . . ?
C14 C15 C22 C23 -60.9(3) . . . . ?
C14 C15 C22 C27 120.92(17) . . . . ?
C14 C15 C33 C28 -124.54(17) . . . . ?
C14 C15 C33 C32 54.4(2) . . . . ?
C15 C16 C17 C18 177.48(18) . . . . ?
C15 C16 C21 C20 -177.02(18) . . . . ?
C15 C22 C23 C24 -178.16(18) . . . . ?
C15 C22 C27 C26 177.63(17) . . . . ?
C15 C22 C27 C28 -3.8(2) . . . . ?
C16 C15 C22 C23 65.2(2) . . . . ?
C16 C15 C22 C27 -112.97(17) . . . . ?
C16 C15 C33 C28 110.49(17) . . . . ?
C16 C15 C33 C32 -70.6(2) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C16 C21 C20 -1.3(3) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C22 C15 C16 C17 -90.2(2) . . . . ?
C22 C15 C16 C21 85.4(2) . . . . ?
C22 C15 C33 C28 -3.62(19) . . . . ?
C22 C15 C33 C32 175.31(18) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C22 C27 C28 C29 -175.9(2) . . . . ?
C22 C27 C28 C33 1.3(2) . . . . ?
C23 C22 C27 C26 -0.8(3) . . . . ?
C23 C22 C27 C28 177.85(18) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C22 0.9(3) . . . . ?
C25 C26 C27 C28 -177.4(2) . . . . ?
C26 C27 C28 C29 2.5(4) . . . . ?
C26 C27 C28 C33 179.7(2) . . . . ?
C27 C22 C23 C24 -0.1(3) . . . . ?
C27 C28 C29 C30 177.2(2) . . . . ?
C27 C28 C33 C15 1.7(2) . . . . ?
C27 C28 C33 C32 -177.37(17) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C28 C33 C15 179.26(17) . . . . ?
C29 C28 C33 C32 0.2(3) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 C15 -179.28(18) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C33 C15 C16 C17 160.02(17) . . . . ?
C33 C15 C16 C21 -24.4(2) . . . . ?
C33 C15 C22 C23 -177.37(19) . . . . ?
C33 C15 C22 C27 4.43(19) . . . . ?
C33 C28 C29 C30 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
