# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_17816_03
_database_code_depnum_ccdc_archive 'CCDC 2428306'
loop_
_audit_author_name
_audit_author_address
'zhichao mao'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_audit_creation_date             2024-12-07
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H33 N'
_chemical_formula_sum            'C43 H33 N'
_chemical_formula_weight         563.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C  H O  N Cl'
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'

_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                   15.3716(3)
_cell_length_b                   7.52130(10)
_cell_length_c                   26.7570(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.787(2)
_cell_angle_gamma                90
_cell_volume                     3077.73(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15707
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.6150
_cell_measurement_theta_min      5.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24177
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.857
_diffrn_reflns_theta_min         5.506
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  90.00   0.50    0.05    --   61.90  15.00-150.00   72
  2  ω     57.00 101.00   0.50    0.05    --   61.90  15.00-120.00   88
  3  ω     65.00 102.00   0.50    0.05    --   61.90  15.00   0.00   74
  4  ω     56.00  99.00   0.50    0.05    --   61.90  15.00 -30.00   86
  5  ω     64.00  90.00   0.50    0.05    --   71.27  15.00 -90.00   52
  6  ω     58.00  83.00   0.50    0.05    --   61.90  15.00  60.00   50
  7  ω     55.00  80.00   0.50    0.05    --   61.90  15.00  90.00   50
  8  ω     55.00  99.00   0.50    0.05    --   61.90  15.00 120.00   88
  9  ω     69.00 110.00   0.50    0.05    --   74.14  15.00 120.00   82
 10  ω     77.00 104.00   0.50    0.05    --   74.14  15.00 150.00   54
 11  ω     75.00 100.00   0.50    0.05    --   74.14  15.00  90.00   50
 12  ω     72.00 103.00   0.50    0.05    --   74.14  15.00  60.00   62
 13  ω     79.00 105.00   0.50    0.05    --   74.14  15.00-150.00   52
 14  ω     72.00 111.00   0.50    0.05    --   74.14  15.00-180.00   78
 15  ω     35.00  65.00   0.50    0.05    --   61.90-125.00-180.00   60
 16  ω     40.00  77.00   0.50    0.05    --   61.90-125.00-120.00   74
 17  ω     26.00  77.00   0.50    0.05    --   61.90-125.00 -90.00  102
 18  ω     60.00  87.00   0.50    0.05    --   71.27-125.00 -90.00   54
 19  ω     33.00  77.00   0.50    0.05    --   61.90-125.00 -60.00   88
 20  ω     38.00  90.00   0.50    0.05    --   74.14-125.00-120.00  104
 21  ω     34.00  80.00   0.50    0.05    --   71.27-125.00 -60.00   92
 22  ω     37.00  90.00   0.50    0.05    --   74.14-125.00 -90.00  106
 23  ω     51.00  77.00   0.50    0.05    --   61.90-125.00 -30.00   52
 24  ω     65.00  90.00   0.50    0.05    --   74.14-125.00 -60.00   50
 25  ω     38.00  90.00   0.50    0.05    --   74.14-125.00 -30.00  104
 26  ω     37.00  90.00   0.50    0.05    --   74.14-125.00   0.00  106
 27  ω     55.00  87.00   0.50    0.05    --   71.27-125.00  30.00   64
 28  ω     37.00  62.00   0.50    0.05    --   74.14-125.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0629468000
_diffrn_orient_matrix_UB_12      0.0068424000
_diffrn_orient_matrix_UB_13      0.0485685000
_diffrn_orient_matrix_UB_21      -0.0785291000
_diffrn_orient_matrix_UB_22      0.0183789000
_diffrn_orient_matrix_UB_23      0.0311961000
_diffrn_orient_matrix_UB_31      -0.0046712000
_diffrn_orient_matrix_UB_32      -0.2037591000
_diffrn_orient_matrix_UB_33      0.0044382000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4982
_reflns_number_total             5867
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.014
_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)+(0.0695P)²+3.6843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1535
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C34(H34), C36(H36), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C20(H20), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30),
  C31(H31), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.04861(13) -0.2179(3) 0.49910(7) 0.0350(4) Uani 1 1 d . . . . .
C1 C 0.37668(13) 0.4094(3) 0.63186(8) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.36870(14) 0.4238(3) 0.57833(8) 0.0302(5) Uani 1 1 d . . . . .
H2 H 0.328501 0.349052 0.558934 0.036 Uiso 1 1 calc R U . . .
C3 C 0.41740(15) 0.5422(3) 0.55445(9) 0.0356(5) Uani 1 1 d . . . . .
H3 H 0.411439 0.548320 0.518807 0.043 Uiso 1 1 calc R U . . .
C4 C 0.47722(15) 0.6567(3) 0.58299(9) 0.0353(5) Uani 1 1 d . . . . .
H4 H 0.511707 0.737654 0.566182 0.042 Uiso 1 1 calc R U . . .
C5 C 0.48542(14) 0.6512(3) 0.63380(9) 0.0301(5) Uani 1 1 d . . . . .
H5 H 0.524885 0.730401 0.652098 0.036 Uiso 1 1 calc R U . . .
C6 C 0.43597(13) 0.5288(3) 0.66062(8) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.44557(13) 0.5197(3) 0.71312(8) 0.0237(4) Uani 1 1 d . . . . .
C8 C 0.39888(12) 0.3922(3) 0.73833(8) 0.0230(4) Uani 1 1 d . . . . .
C9 C 0.40750(13) 0.3780(3) 0.79188(8) 0.0249(4) Uani 1 1 d . . . . .
H9 H 0.447379 0.453654 0.811201 0.030 Uiso 1 1 calc R U . . .
C10 C 0.35960(13) 0.2580(3) 0.81578(8) 0.0266(4) Uani 1 1 d . . . . .
H10 H 0.366567 0.250486 0.851405 0.032 Uiso 1 1 calc R U . . .
C11 C 0.29937(14) 0.1444(3) 0.78760(8) 0.0271(4) Uani 1 1 d . . . . .
H11 H 0.265079 0.063520 0.804572 0.033 Uiso 1 1 calc R U . . .
C12 C 0.29030(13) 0.1502(3) 0.73669(8) 0.0257(4) Uani 1 1 d . . . . .
H12 H 0.250619 0.071099 0.718519 0.031 Uiso 1 1 calc R U . . .
C13 C 0.33930(13) 0.2731(3) 0.70974(8) 0.0235(4) Uani 1 1 d . . . . .
C14 C 0.32939(13) 0.2840(3) 0.65702(8) 0.0246(4) Uani 1 1 d . . . . .
C15 C 0.26671(13) 0.1651(3) 0.62653(7) 0.0245(4) Uani 1 1 d . . . . .
C16 C 0.17950(14) 0.2153(3) 0.61604(8) 0.0291(5) Uani 1 1 d . . . . .
H16 H 0.158831 0.319419 0.631082 0.035 Uiso 1 1 calc R U . . .
C17 C 0.12251(14) 0.1149(3) 0.58390(8) 0.0293(5) Uani 1 1 d . . . . .
H17 H 0.063140 0.149763 0.576887 0.035 Uiso 1 1 calc R U . . .
C18 C 0.15331(14) -0.0373(3) 0.56208(8) 0.0261(4) Uani 1 1 d . . . . .
C19 C 0.50510(13) 0.6436(3) 0.74424(7) 0.0237(4) Uani 1 1 d . . . . .
C20 C 0.59311(13) 0.6039(3) 0.75516(8) 0.0239(4) Uani 1 1 d . . . . .
H20 H 0.618255 0.505654 0.739550 0.029 Uiso 1 1 calc R U . . .
C21 C 0.64419(13) 0.7100(3) 0.78934(7) 0.0223(4) Uani 1 1 d . . . . .
C22 C 0.47145(14) 0.7943(3) 0.76571(8) 0.0265(4) Uani 1 1 d . . . . .
H22 H 0.411846 0.824907 0.757143 0.032 Uiso 1 1 calc R U . . .
C23 C 0.52302(14) 0.9016(3) 0.79947(8) 0.0262(4) Uani 1 1 d . . . . .
H23 H 0.498528 1.004356 0.813204 0.031 Uiso 1 1 calc R U . . .
C24 C 0.61072(13) 0.8578(3) 0.81311(7) 0.0235(4) Uani 1 1 d . . . . .
C25 C 0.68085(13) 0.9371(3) 0.85269(8) 0.0237(4) Uani 1 1 d . . . . .
C26 C 0.75944(14) 0.8156(3) 0.84470(8) 0.0254(4) Uani 1 1 d . . . . .
C27 C 0.73603(13) 0.6878(3) 0.80735(7) 0.0226(4) Uani 1 1 d . . . . .
C28 C 0.79512(14) 0.5656(3) 0.79136(8) 0.0254(4) Uani 1 1 d . . . . .
H28 H 0.776746 0.480159 0.766359 0.031 Uiso 1 1 calc R U . . .
C29 C 0.88158(14) 0.5703(3) 0.81250(8) 0.0290(5) Uani 1 1 d . . . . .
H29 H 0.923420 0.490506 0.801313 0.035 Uiso 1 1 calc R U . . .
C30 C 0.90600(14) 0.6925(3) 0.85001(9) 0.0321(5) Uani 1 1 d . . . . .
H30 H 0.964860 0.694373 0.864755 0.039 Uiso 1 1 calc R U . . .
C31 C 0.84618(14) 0.8129(3) 0.86666(9) 0.0314(5) Uani 1 1 d . . . . .
H31 H 0.864325 0.893483 0.893011 0.038 Uiso 1 1 calc R U . . .
C32 C 0.70136(13) 1.1388(3) 0.84512(8) 0.0241(4) Uani 1 1 d . . . . .
H32 H 0.721467 1.156387 0.811070 0.029 Uiso 1 1 calc R U . . .
C33 C 0.77267(14) 1.2057(3) 0.88542(8) 0.0284(5) Uani 1 1 d . . . . .
H33A H 0.827611 1.139278 0.882732 0.034 Uiso 1 1 calc R U . . .
H33B H 0.784181 1.333296 0.879833 0.034 Uiso 1 1 calc R U . . .
C34 C 0.74312(16) 1.1797(3) 0.93802(8) 0.0321(5) Uani 1 1 d . . . . .
H34 H 0.790609 1.219944 0.963838 0.039 Uiso 1 1 calc R U . . .
C35 C 0.66092(16) 1.2919(3) 0.94226(9) 0.0338(5) Uani 1 1 d . . . . .
H35A H 0.674089 1.419092 0.937151 0.041 Uiso 1 1 calc R U . . .
H35B H 0.641209 1.278039 0.976141 0.041 Uiso 1 1 calc R U . . .
C36 C 0.58863(15) 1.2300(3) 0.90222(8) 0.0300(5) Uani 1 1 d . . . . .
H36 H 0.534761 1.302757 0.904660 0.036 Uiso 1 1 calc R U . . .
C37 C 0.61986(14) 1.2533(3) 0.84986(8) 0.0267(4) Uani 1 1 d . . . . .
H37A H 0.633865 1.379905 0.844435 0.032 Uiso 1 1 calc R U . . .
H37B H 0.572683 1.217741 0.823857 0.032 Uiso 1 1 calc R U . . .
C38 C 0.56888(15) 1.0336(3) 0.91241(8) 0.0286(5) Uani 1 1 d . . . . .
H38A H 0.519755 0.992488 0.888419 0.034 Uiso 1 1 calc R U . . .
H38B H 0.551371 1.020675 0.946833 0.034 Uiso 1 1 calc R U . . .
C39 C 0.65027(14) 0.9189(3) 0.90679(8) 0.0266(4) Uani 1 1 d . . . . .
H39 H 0.636331 0.791505 0.913168 0.032 Uiso 1 1 calc R U . . .
C40 C 0.72214(15) 0.9827(3) 0.94710(8) 0.0305(5) Uani 1 1 d . . . . .
H40A H 0.702065 0.968404 0.980883 0.037 Uiso 1 1 calc R U . . .
H40B H 0.775491 0.909944 0.945608 0.037 Uiso 1 1 calc R U . . .
C41 C 0.09498(14) -0.1384(3) 0.52705(8) 0.0281(5) Uani 1 1 d . . . . .
C43 C 0.23956(14) -0.0923(3) 0.57325(9) 0.0315(5) Uani 1 1 d . . . . .
H43 H 0.259795 -0.198092 0.558848 0.038 Uiso 1 1 calc R U . . .
C44 C 0.29555(14) 0.0089(3) 0.60560(9) 0.0319(5) Uani 1 1 d . . . . .
H44 H 0.354311 -0.028661 0.613608 0.038 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
N1 C41 1.148(3) . ?
C1 C2 1.429(3) . ?
C1 C6 1.445(3) . ?
C1 C14 1.404(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.353(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.432(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.410(3) . ?
C7 C19 1.499(3) . ?
C8 C9 1.430(3) . ?
C8 C13 1.444(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.364(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.420(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.356(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.432(3) . ?
C13 C14 1.406(3) . ?
C14 C15 1.495(3) . ?
C15 C16 1.394(3) . ?
C15 C44 1.393(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 C41 1.446(3) . ?
C18 C43 1.392(3) . ?
C19 C20 1.387(3) . ?
C19 C22 1.394(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C21 C24 1.404(3) . ?
C21 C27 1.455(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(3) . ?
C24 C25 1.552(3) . ?
C25 C26 1.547(3) . ?
C25 C32 1.567(3) . ?
C25 C39 1.572(3) . ?
C26 C27 1.407(3) . ?
C26 C31 1.402(3) . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(3) . ?
C31 H31 0.9500 . ?
C32 H32 1.0000 . ?
C32 C33 1.542(3) . ?
C32 C37 1.536(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.534(3) . ?
C34 H34 1.0000 . ?
C34 C35 1.533(3) . ?
C34 C40 1.541(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.536(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.536(3) . ?
C36 C38 1.539(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.540(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.541(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.385(3) . ?
C44 H44 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
C2 C1 C6 118.19(19) . . ?
C14 C1 C2 122.37(19) . . ?
C14 C1 C6 119.44(19) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.10(19) . . ?
C7 C6 C1 120.09(19) . . ?
C7 C6 C5 121.78(19) . . ?
C6 C7 C8 120.42(18) . . ?
C6 C7 C19 121.62(18) . . ?
C8 C7 C19 117.96(18) . . ?
C7 C8 C9 122.02(18) . . ?
C7 C8 C13 119.65(19) . . ?
C9 C8 C13 118.32(19) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.30(19) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.36(19) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 118.12(19) . . ?
C14 C13 C8 119.63(19) . . ?
C14 C13 C12 122.23(18) . . ?
C1 C14 C13 120.75(18) . . ?
C1 C14 C15 118.47(18) . . ?
C13 C14 C15 120.76(18) . . ?
C16 C15 C14 120.12(19) . . ?
C44 C15 C14 120.67(19) . . ?
C44 C15 C16 119.08(19) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C41 119.35(19) . . ?
C17 C18 C43 120.81(19) . . ?
C43 C18 C41 119.8(2) . . ?
C20 C19 C7 120.74(19) . . ?
C20 C19 C22 118.87(19) . . ?
C22 C19 C7 120.23(18) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.18(19) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C24 122.84(18) . . ?
C20 C21 C27 127.98(19) . . ?
C24 C21 C27 109.16(18) . . ?
C19 C22 H22 119.1 . . ?
C19 C22 C23 121.75(19) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C21 C24 C25 110.62(17) . . ?
C23 C24 C21 117.07(18) . . ?
C23 C24 C25 132.23(19) . . ?
C24 C25 C32 114.75(16) . . ?
C24 C25 C39 110.07(16) . . ?
C26 C25 C24 100.22(16) . . ?
C26 C25 C32 112.59(17) . . ?
C26 C25 C39 112.69(16) . . ?
C32 C25 C39 106.62(16) . . ?
C27 C26 C25 110.75(17) . . ?
C31 C26 C25 132.4(2) . . ?
C31 C26 C27 116.9(2) . . ?
C26 C27 C21 109.11(18) . . ?
C28 C27 C21 128.05(19) . . ?
C28 C27 C26 122.83(19) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(2) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(2) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(2) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
C25 C32 H32 109.3 . . ?
C33 C32 C25 111.32(17) . . ?
C33 C32 H32 109.3 . . ?
C37 C32 C25 110.85(17) . . ?
C37 C32 H32 109.3 . . ?
C37 C32 C33 106.70(17) . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.14(18) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C33 C34 H34 109.4 . . ?
C33 C34 C40 110.68(18) . . ?
C35 C34 C33 108.67(19) . . ?
C35 C34 H34 109.4 . . ?
C35 C34 C40 109.3(2) . . ?
C40 C34 H34 109.4 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
C34 C35 C36 108.98(18) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C35 C36 H36 109.5 . . ?
C35 C36 C38 108.01(19) . . ?
C37 C36 C35 109.32(19) . . ?
C37 C36 H36 109.5 . . ?
C37 C36 C38 110.89(18) . . ?
C38 C36 H36 109.5 . . ?
C32 C37 H37A 109.6 . . ?
C32 C37 H37B 109.6 . . ?
C36 C37 C32 110.11(17) . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.2 . . ?
C36 C38 H38A 109.6 . . ?
C36 C38 H38B 109.6 . . ?
C36 C38 C39 110.13(18) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C25 C39 H39 109.3 . . ?
C38 C39 C25 111.25(17) . . ?
C38 C39 H39 109.3 . . ?
C38 C39 C40 106.81(18) . . ?
C40 C39 C25 110.95(17) . . ?
C40 C39 H39 109.3 . . ?
C34 C40 C39 109.63(18) . . ?
C34 C40 H40A 109.7 . . ?
C34 C40 H40B 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
N1 C41 C18 179.6(3) . . ?
C18 C43 H43 120.4 . . ?
C44 C43 C18 119.3(2) . . ?
C44 C43 H43 120.4 . . ?
C15 C44 H44 119.6 . . ?
C43 C44 C15 120.8(2) . . ?
C43 C44 H44 119.6 . . ?

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
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C6 C7 C8 1.2(3) . . . . ?
C1 C6 C7 C19 -178.81(18) . . . . ?
C1 C14 C15 C16 -91.2(3) . . . . ?
C1 C14 C15 C44 84.6(3) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C1 C6 C7 179.77(19) . . . . ?
C2 C1 C14 C13 179.66(19) . . . . ?
C2 C1 C14 C15 -1.7(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
C5 C6 C7 C8 -177.10(19) . . . . ?
C5 C6 C7 C19 2.9(3) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
C6 C1 C14 C13 -0.2(3) . . . . ?
C6 C1 C14 C15 178.42(18) . . . . ?
C6 C7 C8 C9 179.50(18) . . . . ?
C6 C7 C8 C13 -1.4(3) . . . . ?
C6 C7 C19 C20 -86.5(3) . . . . ?
C6 C7 C19 C22 98.1(2) . . . . ?
C7 C8 C9 C10 177.71(19) . . . . ?
C7 C8 C13 C12 -177.48(18) . . . . ?
C7 C8 C13 C14 0.9(3) . . . . ?
C7 C19 C20 C21 -171.90(18) . . . . ?
C7 C19 C22 C23 172.6(2) . . . . ?
C8 C7 C19 C20 93.5(2) . . . . ?
C8 C7 C19 C22 -81.9(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C13 C14 C1 0.0(3) . . . . ?
C8 C13 C14 C15 -178.62(18) . . . . ?
C9 C8 C13 C12 1.6(3) . . . . ?
C9 C8 C13 C14 179.96(18) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
C11 C12 C13 C8 -0.2(3) . . . . ?
C11 C12 C13 C14 -178.5(2) . . . . ?
C12 C13 C14 C1 178.21(19) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
C13 C14 C15 C16 87.4(3) . . . . ?
C13 C14 C15 C44 -96.8(3) . . . . ?
C14 C1 C2 C3 -177.7(2) . . . . ?
C14 C1 C6 C5 177.97(19) . . . . ?
C14 C1 C6 C7 -0.4(3) . . . . ?
C14 C15 C16 C17 173.8(2) . . . . ?
C14 C15 C44 C43 -173.5(2) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C15 C44 C43 2.4(3) . . . . ?
C16 C17 C18 C41 -177.6(2) . . . . ?
C16 C17 C18 C43 1.9(3) . . . . ?
C17 C18 C43 C44 -1.6(3) . . . . ?
C18 C43 C44 C15 -0.6(4) . . . . ?
C19 C7 C8 C9 -0.5(3) . . . . ?
C19 C7 C8 C13 178.58(18) . . . . ?
C19 C20 C21 C24 -0.7(3) . . . . ?
C19 C20 C21 C27 177.5(2) . . . . ?
C19 C22 C23 C24 -0.8(3) . . . . ?
C20 C19 C22 C23 -2.8(3) . . . . ?
C20 C21 C24 C23 -2.8(3) . . . . ?
C20 C21 C24 C25 174.46(18) . . . . ?
C20 C21 C27 C26 -175.0(2) . . . . ?
C20 C21 C27 C28 6.1(3) . . . . ?
C21 C24 C25 C26 3.0(2) . . . . ?
C21 C24 C25 C32 123.83(19) . . . . ?
C21 C24 C25 C39 -115.92(19) . . . . ?
C21 C27 C28 C29 177.9(2) . . . . ?
C22 C19 C20 C21 3.5(3) . . . . ?
C22 C23 C24 C21 3.5(3) . . . . ?
C22 C23 C24 C25 -173.0(2) . . . . ?
C23 C24 C25 C26 179.7(2) . . . . ?
C23 C24 C25 C32 -59.5(3) . . . . ?
C23 C24 C25 C39 60.8(3) . . . . ?
C24 C21 C27 C26 3.4(2) . . . . ?
C24 C21 C27 C28 -175.5(2) . . . . ?
C24 C25 C26 C27 -0.9(2) . . . . ?
C24 C25 C26 C31 177.9(2) . . . . ?
C24 C25 C32 C33 -179.02(17) . . . . ?
C24 C25 C32 C37 62.4(2) . . . . ?
C24 C25 C39 C38 -65.9(2) . . . . ?
C24 C25 C39 C40 175.36(17) . . . . ?
C25 C26 C27 C21 -1.4(2) . . . . ?
C25 C26 C27 C28 177.59(19) . . . . ?
C25 C26 C31 C30 -176.2(2) . . . . ?
C25 C32 C33 C34 -59.1(2) . . . . ?
C25 C32 C37 C36 60.2(2) . . . . ?
C25 C39 C40 C34 60.3(2) . . . . ?
C26 C25 C32 C33 -65.2(2) . . . . ?
C26 C25 C32 C37 176.17(16) . . . . ?
C26 C25 C39 C38 -176.81(17) . . . . ?
C26 C25 C39 C40 64.4(2) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C27 C21 C24 C23 178.74(18) . . . . ?
C27 C21 C24 C25 -4.0(2) . . . . ?
C27 C26 C31 C30 2.6(3) . . . . ?
C27 C28 C29 C30 2.1(3) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C29 C30 C31 C26 -1.5(4) . . . . ?
C31 C26 C27 C21 179.58(19) . . . . ?
C31 C26 C27 C28 -1.4(3) . . . . ?
C32 C25 C26 C27 -123.29(19) . . . . ?
C32 C25 C26 C31 55.5(3) . . . . ?
C32 C25 C39 C38 59.2(2) . . . . ?
C32 C25 C39 C40 -59.6(2) . . . . ?
C32 C33 C34 C35 -62.4(2) . . . . ?
C32 C33 C34 C40 57.6(2) . . . . ?
C33 C32 C37 C36 -61.2(2) . . . . ?
C33 C34 C35 C36 60.2(2) . . . . ?
C33 C34 C40 C39 -58.3(2) . . . . ?
C34 C35 C36 C37 -59.9(2) . . . . ?
C34 C35 C36 C38 60.9(2) . . . . ?
C35 C34 C40 C39 61.4(2) . . . . ?
C35 C36 C37 C32 61.3(2) . . . . ?
C35 C36 C38 C39 -62.9(2) . . . . ?
C36 C38 C39 C25 -58.7(2) . . . . ?
C36 C38 C39 C40 62.5(2) . . . . ?
C37 C32 C33 C34 62.0(2) . . . . ?
C37 C36 C38 C39 56.8(2) . . . . ?
C38 C36 C37 C32 -57.6(2) . . . . ?
C38 C39 C40 C34 -61.1(2) . . . . ?
C39 C25 C26 C27 116.06(19) . . . . ?
C39 C25 C26 C31 -65.1(3) . . . . ?
C39 C25 C32 C33 58.8(2) . . . . ?
C39 C25 C32 C37 -59.8(2) . . . . ?
C40 C34 C35 C36 -60.7(2) . . . . ?
C41 C18 C43 C44 177.9(2) . . . . ?
C44 C15 C16 C17 -2.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 114.0 36.6 ?
2 0.500 1.000 0.500 114.0 36.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.653
####################################################################### 
# 
# 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_17816_04
_database_code_depnum_ccdc_archive 'CCDC 2428311'
loop_
_audit_author_name
_audit_author_address
'zhichao mao'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_audit_creation_date             2024-12-07
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H33 N'
_chemical_formula_sum            'C43 H33 N'
_chemical_formula_weight         563.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H ON Cl'
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'

_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                   13.9038(4)
_cell_length_b                   9.4153(3)
_cell_length_c                   22.3224(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.291(3)
_cell_angle_gamma                90
_cell_volume                     2914.01(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10327
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.6880
_cell_measurement_theta_min      3.8660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22057
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.971
_diffrn_reflns_theta_min         3.627
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00  89.00   0.50    0.08    --   62.21  15.00-180.00   68
  2  ω     60.00 103.00   0.50    0.08    --   62.21  15.00-150.00   86
  3  ω     56.00  99.00   0.50    0.08    --   62.21  15.00 -60.00   86
  4  ω     67.00  93.00   0.50    0.08    --   74.33  15.00 -60.00   52
  5  ω     60.00  91.00   0.50    0.08    --   62.21  15.00 -30.00   62
  6  ω     74.00 109.00   0.50    0.08    --   71.27  15.00 -30.00   70
  7  ω     70.00 106.00   0.50    0.08    --   74.33  15.00  30.00   72
  8  ω     63.00  97.00   0.50    0.08    --   62.21  15.00  60.00   68
  9  ω     62.00  96.00   0.50    0.08    --   62.21  15.00  90.00   68
 10  ω     68.00 114.00   0.50    0.08    --   74.33  15.00 120.00   92
 11  ω     71.00  99.00   0.50    0.08    --   74.33  15.00  90.00   56
 12  ω     76.00 101.00   0.50    0.08    --   74.33  15.00   0.00   50
 13  ω     72.00  98.00   0.50    0.08    --   74.33  15.00 -90.00   52
 14  ω     71.00 104.00   0.50    0.08    --   74.33  15.00-120.00   66
 15  ω     74.00  99.00   0.50    0.08    --   74.33  15.00-180.00   50
 16  ω     71.00  96.00   0.50    0.08    --   74.33  15.00-150.00   50
 17  ω     74.00  99.00   0.50    0.08    --   74.33  15.00  60.00   50
 18  ω     38.00  63.00   0.50    0.08    --   74.33-125.00 -60.00   50
 19  ω     42.00  77.00   0.50    0.08    --   62.21-125.00 -90.00   70
 20  ω     26.00  53.00   0.50    0.08    --   62.21-125.00 -60.00   54
 21  ω     26.00  78.00   0.50    0.08    --   62.21-125.00-120.00  104
 22  ω     32.00  58.00   0.50    0.08    --   62.21-125.00-150.00   52
 23  ω     44.00  70.00   0.50    0.08    --   71.27-125.00 -90.00   52
 24  ω     25.00  65.00   0.50    0.08    --   62.21-125.00   0.00   80
 25  ω     55.00  81.00   0.50    0.08    --   74.33-125.00  60.00   52
 26  ω     38.00  77.00   0.50    0.08    --   62.21-125.00 120.00   78
 27  ω     29.00  77.00   0.50    0.08    --   62.21-125.00  60.00   96
 28  ω     41.00  89.00   0.50    0.08    --   74.33-125.00  30.00   96
 29  ω     40.00  67.00   0.50    0.08    --   74.33-125.00-120.00   54
 30  ω     43.00  73.00   0.50    0.08    --   74.33-125.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0890044000
_diffrn_orient_matrix_UB_12      -0.0980596000
_diffrn_orient_matrix_UB_13      0.0037544000
_diffrn_orient_matrix_UB_21      -0.0207511000
_diffrn_orient_matrix_UB_22      -0.0422819000
_diffrn_orient_matrix_UB_23      0.0644590000
_diffrn_orient_matrix_UB_31      -0.0631969000
_diffrn_orient_matrix_UB_32      -0.1239717000
_diffrn_orient_matrix_UB_33      -0.0249080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4219
_reflns_number_total             5626
_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       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.071
_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     397
_refine_ls_number_reflns         5626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.044
_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)+(0.1483P)²+0.0121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C35(H35), C37(H37), C38(H38), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C29(H29),
  C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.01576(14) 0.2350(2) 0.52065(8) 0.0450(5) Uani 1 1 d . . . . .
C1 C 0.04130(15) 0.2241(2) 0.47325(9) 0.0356(5) Uani 1 1 d . . . . .
C2 C 0.07311(14) 0.2088(2) 0.41323(9) 0.0315(5) Uani 1 1 d . . . . .
C3 C 0.05971(15) 0.3203(2) 0.37194(9) 0.0337(5) Uani 1 1 d . . . . .
H3 H 0.031846 0.407190 0.383584 0.040 Uiso 1 1 calc R U . . .
C4 C 0.08737(15) 0.3031(2) 0.31390(9) 0.0335(5) Uani 1 1 d . . . . .
H4 H 0.077768 0.378481 0.285789 0.040 Uiso 1 1 calc R U . . .
C5 C 0.12921(14) 0.1762(2) 0.29638(8) 0.0288(4) Uani 1 1 d . . . . .
C6 C 0.11583(15) 0.0829(2) 0.39672(9) 0.0333(5) Uani 1 1 d . . . . .
H6 H 0.125927 0.007849 0.424955 0.040 Uiso 1 1 calc R U . . .
C7 C 0.14376(15) 0.0673(2) 0.33851(9) 0.0326(5) Uani 1 1 d . . . . .
H7 H 0.173205 -0.018717 0.327264 0.039 Uiso 1 1 calc R U . . .
C8 C 0.15784(15) 0.1564(2) 0.23340(8) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.08788(14) 0.1111(2) 0.18818(8) 0.0276(4) Uani 1 1 d . . . . .
C10 C -0.00919(15) 0.0801(2) 0.20022(9) 0.0304(4) Uani 1 1 d . . . . .
H10 H -0.027984 0.088784 0.240108 0.036 Uiso 1 1 calc R U . . .
C11 C -0.07566(15) 0.0384(2) 0.15561(9) 0.0318(5) Uani 1 1 d . . . . .
H11 H -0.139654 0.017025 0.164881 0.038 Uiso 1 1 calc R U . . .
C12 C -0.04990(15) 0.0265(2) 0.09543(9) 0.0328(5) Uani 1 1 d . . . . .
H12 H -0.096787 -0.001889 0.064620 0.039 Uiso 1 1 calc R U . . .
C13 C 0.04149(15) 0.0557(2) 0.08184(9) 0.0310(5) Uani 1 1 d . . . . .
H13 H 0.057419 0.048702 0.041292 0.037 Uiso 1 1 calc R U . . .
C14 C 0.11460(14) 0.0969(2) 0.12718(8) 0.0278(4) Uani 1 1 d . . . . .
C15 C 0.20939(14) 0.1279(2) 0.11332(8) 0.0273(4) Uani 1 1 d . . . . .
C16 C 0.28090(14) 0.1648(2) 0.15906(8) 0.0275(4) Uani 1 1 d . . . . .
C17 C 0.37842(15) 0.1901(2) 0.14711(9) 0.0315(5) Uani 1 1 d . . . . .
H17 H 0.396853 0.181932 0.107124 0.038 Uiso 1 1 calc R U . . .
C18 C 0.44627(15) 0.2260(2) 0.19218(9) 0.0332(5) Uani 1 1 d . . . . .
H18 H 0.511502 0.239609 0.183531 0.040 Uiso 1 1 calc R U . . .
C19 C 0.41918(15) 0.2430(2) 0.25190(9) 0.0342(5) Uani 1 1 d . . . . .
H19 H 0.466513 0.268756 0.282899 0.041 Uiso 1 1 calc R U . . .
C20 C 0.32675(15) 0.2230(2) 0.26511(9) 0.0325(5) Uani 1 1 d . . . . .
H20 H 0.310027 0.237630 0.305137 0.039 Uiso 1 1 calc R U . . .
C21 C 0.25335(14) 0.1802(2) 0.22008(8) 0.0286(4) Uani 1 1 d . . . . .
C22 C 0.23464(13) 0.1322(2) 0.04913(8) 0.0277(4) Uani 1 1 d . . . . .
C23 C 0.27579(15) 0.0154(2) 0.02265(9) 0.0309(5) Uani 1 1 d . . . . .
H23 H 0.285376 -0.070233 0.044806 0.037 Uiso 1 1 calc R U . . .
C24 C 0.30300(15) 0.0229(2) -0.03599(9) 0.0309(5) Uani 1 1 d . . . . .
H24 H 0.332243 -0.057050 -0.053158 0.037 Uiso 1 1 calc R U . . .
C25 C 0.28796(14) 0.1459(2) -0.06973(8) 0.0290(4) Uani 1 1 d . . . . .
H25 H 0.307434 0.149537 -0.109600 0.035 Uiso 1 1 calc R U . . .
C26 C 0.24442(13) 0.2642(2) -0.04549(8) 0.0265(4) Uani 1 1 d . . . . .
C27 C 0.21865(13) 0.2564(2) 0.01443(8) 0.0269(4) Uani 1 1 d . . . . .
C28 C 0.17629(14) 0.3923(2) 0.03101(8) 0.0272(4) Uani 1 1 d . . . . .
C29 C 0.14153(14) 0.4352(2) 0.08543(9) 0.0301(4) Uani 1 1 d . . . . .
H29 H 0.143745 0.372097 0.118713 0.036 Uiso 1 1 calc R U . . .
C30 C 0.10382(15) 0.5707(2) 0.09025(9) 0.0324(5) Uani 1 1 d . . . . .
H30 H 0.080123 0.600797 0.127019 0.039 Uiso 1 1 calc R U . . .
C31 C 0.10061(17) 0.6624(2) 0.04164(9) 0.0387(5) Uani 1 1 d . . . . .
H31 H 0.074415 0.754926 0.045176 0.046 Uiso 1 1 calc R U . . .
C32 C 0.13545(17) 0.6199(2) -0.01233(10) 0.0384(5) Uani 1 1 d . . . . .
H32 H 0.132770 0.683692 -0.045383 0.046 Uiso 1 1 calc R U . . .
C33 C 0.17439(15) 0.4842(2) -0.01846(9) 0.0301(4) Uani 1 1 d . . . . .
C34 C 0.21789(14) 0.4117(2) -0.07254(8) 0.0282(4) Uani 1 1 d . . . . .
C35 C 0.30738(15) 0.4935(2) -0.09346(9) 0.0314(5) Uani 1 1 d . . . . .
H35 H 0.357175 0.503005 -0.058983 0.038 Uiso 1 1 calc R U . . .
C36 C 0.35107(15) 0.4164(2) -0.14548(9) 0.0321(5) Uani 1 1 d . . . . .
H36A H 0.373884 0.321229 -0.131981 0.039 Uiso 1 1 calc R U . . .
H36B H 0.407259 0.470602 -0.157913 0.039 Uiso 1 1 calc R U . . .
C37 C 0.27621(16) 0.4008(2) -0.19914(9) 0.0329(5) Uani 1 1 d . . . . .
H37 H 0.305010 0.347080 -0.232062 0.039 Uiso 1 1 calc R U . . .
C38 C 0.20194(17) 0.6291(2) -0.17025(9) 0.0390(5) Uani 1 1 d . . . . .
H38 H 0.182167 0.726330 -0.184403 0.047 Uiso 1 1 calc R U . . .
C39 C 0.11256(17) 0.5480(2) -0.15260(10) 0.0379(5) Uani 1 1 d . . . . .
H39A H 0.065869 0.537736 -0.188049 0.045 Uiso 1 1 calc R U . . .
H39B H 0.080888 0.601585 -0.121371 0.045 Uiso 1 1 calc R U . . .
C40 C 0.14307(15) 0.4003(2) -0.12842(8) 0.0306(4) Uani 1 1 d . . . . .
H40 H 0.084798 0.347646 -0.116842 0.037 Uiso 1 1 calc R U . . .
C41 C 0.18650(15) 0.3224(2) -0.18029(8) 0.0319(5) Uani 1 1 d . . . . .
H41A H 0.137933 0.316240 -0.214967 0.038 Uiso 1 1 calc R U . . .
H41B H 0.204348 0.224497 -0.167639 0.038 Uiso 1 1 calc R U . . .
C42 C 0.27811(17) 0.6423(2) -0.11740(10) 0.0383(5) Uani 1 1 d . . . . .
H42A H 0.251905 0.698770 -0.084944 0.046 Uiso 1 1 calc R U . . .
H42B H 0.335532 0.692196 -0.130586 0.046 Uiso 1 1 calc R U . . .
C43 C 0.24643(18) 0.5496(2) -0.22146(9) 0.0389(5) Uani 1 1 d . . . . .
H43A H 0.198876 0.542287 -0.256609 0.047 Uiso 1 1 calc R U . . .
H43B H 0.303492 0.601811 -0.233836 0.047 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
N1 C1 1.146(3) . ?
C1 C2 1.449(3) . ?
C2 C3 1.400(3) . ?
C2 C6 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(3) . ?
C5 C7 1.395(3) . ?
C5 C8 1.501(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(3) . ?
C8 C21 1.400(3) . ?
C9 C10 1.426(3) . ?
C9 C14 1.444(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.420(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.356(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.433(3) . ?
C14 C15 1.407(3) . ?
C15 C16 1.414(3) . ?
C15 C22 1.501(2) . ?
C16 C17 1.421(3) . ?
C16 C21 1.450(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.421(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.353(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.436(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.411(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C26 C27 1.412(2) . ?
C26 C34 1.548(3) . ?
C27 C28 1.468(3) . ?
C28 C29 1.400(3) . ?
C28 C33 1.401(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(3) . ?
C33 C34 1.548(3) . ?
C34 C35 1.564(3) . ?
C34 C40 1.567(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.533(3) . ?
C35 C42 1.543(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.534(3) . ?
C37 H37 1.0000 . ?
C37 C41 1.535(3) . ?
C37 C43 1.534(3) . ?
C38 H38 1.0000 . ?
C38 C39 1.535(3) . ?
C38 C42 1.530(3) . ?
C38 C43 1.535(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.540(3) . ?
C40 H40 1.0000 . ?
C40 C41 1.532(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 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
N1 C1 C2 179.4(3) . . ?
C3 C2 C1 119.93(19) . . ?
C6 C2 C1 119.80(18) . . ?
C6 C2 C3 120.27(19) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.64(19) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.71(18) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C8 120.87(17) . . ?
C7 C5 C4 118.81(18) . . ?
C7 C5 C8 120.32(18) . . ?
C2 C6 H6 120.2 . . ?
C2 C6 C7 119.51(19) . . ?
C7 C6 H6 120.2 . . ?
C5 C7 H7 119.5 . . ?
C6 C7 C5 121.04(19) . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C5 119.30(17) . . ?
C21 C8 C5 120.08(17) . . ?
C21 C8 C9 120.61(17) . . ?
C8 C9 C10 122.50(17) . . ?
C8 C9 C14 119.27(18) . . ?
C10 C9 C14 118.22(17) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.34(18) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.52(19) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.16(18) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.57(18) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 118.16(18) . . ?
C15 C14 C9 119.98(17) . . ?
C15 C14 C13 121.83(18) . . ?
C14 C15 C16 120.79(17) . . ?
C14 C15 C22 120.36(17) . . ?
C16 C15 C22 118.72(17) . . ?
C15 C16 C17 122.33(17) . . ?
C15 C16 C21 118.82(17) . . ?
C17 C16 C21 118.83(17) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.20(18) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.05(19) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.76(19) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.58(19) . . ?
C21 C20 H20 119.2 . . ?
C8 C21 C16 120.33(17) . . ?
C8 C21 C20 122.14(18) . . ?
C20 C21 C16 117.52(18) . . ?
C23 C22 C15 121.12(17) . . ?
C23 C22 C27 118.34(17) . . ?
C27 C22 C15 120.52(17) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.57(18) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.82(18) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.47(18) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 118.29(17) . . ?
C25 C26 C34 131.47(16) . . ?
C27 C26 C34 110.23(16) . . ?
C22 C27 C26 121.47(17) . . ?
C22 C27 C28 129.33(17) . . ?
C26 C27 C28 109.20(16) . . ?
C29 C28 C27 129.89(18) . . ?
C29 C28 C33 121.24(18) . . ?
C33 C28 C27 108.87(17) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.32(18) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.18(18) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.46(19) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(2) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C34 110.93(17) . . ?
C32 C33 C28 118.12(18) . . ?
C32 C33 C34 130.95(18) . . ?
C26 C34 C33 100.76(15) . . ?
C26 C34 C35 112.74(16) . . ?
C26 C34 C40 111.92(15) . . ?
C33 C34 C35 112.46(16) . . ?
C33 C34 C40 112.09(16) . . ?
C35 C34 C40 106.96(15) . . ?
C34 C35 H35 109.6 . . ?
C36 C35 C34 111.25(16) . . ?
C36 C35 H35 109.6 . . ?
C36 C35 C42 106.06(16) . . ?
C42 C35 C34 110.81(17) . . ?
C42 C35 H35 109.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.65(17) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C36 C37 H37 109.7 . . ?
C36 C37 C41 110.48(15) . . ?
C41 C37 H37 109.7 . . ?
C43 C37 C36 108.47(17) . . ?
C43 C37 H37 109.7 . . ?
C43 C37 C41 108.87(18) . . ?
C39 C38 H38 109.1 . . ?
C42 C38 H38 109.1 . . ?
C42 C38 C39 111.68(17) . . ?
C42 C38 C43 108.62(18) . . ?
C43 C38 H38 109.1 . . ?
C43 C38 C39 109.13(18) . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C38 C39 C40 109.40(18) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C34 C40 H40 109.3 . . ?
C39 C40 C34 111.46(16) . . ?
C39 C40 H40 109.3 . . ?
C41 C40 C34 111.03(16) . . ?
C41 C40 C39 106.33(16) . . ?
C41 C40 H40 109.3 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C40 C41 C37 110.56(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C35 C42 H42A 109.6 . . ?
C35 C42 H42B 109.6 . . ?
C38 C42 C35 110.05(17) . . ?
C38 C42 H42A 109.6 . . ?
C38 C42 H42B 109.6 . . ?
H42A C42 H42B 108.2 . . ?
C37 C43 C38 108.53(17) . . ?
C37 C43 H43A 110.0 . . ?
C37 C43 H43B 110.0 . . ?
C38 C43 H43A 110.0 . . ?
C38 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?

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
C1 C2 C3 C4 -177.83(18) . . . . ?
C1 C2 C6 C7 178.22(18) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C2 C6 C7 C5 -0.2(3) . . . . ?
C3 C2 C6 C7 -1.1(3) . . . . ?
C3 C4 C5 C7 -0.7(3) . . . . ?
C3 C4 C5 C8 179.06(18) . . . . ?
C4 C5 C7 C6 1.1(3) . . . . ?
C4 C5 C8 C9 -84.5(2) . . . . ?
C4 C5 C8 C21 96.7(2) . . . . ?
C5 C8 C9 C10 -1.4(3) . . . . ?
C5 C8 C9 C14 177.82(16) . . . . ?
C5 C8 C21 C16 -178.43(16) . . . . ?
C5 C8 C21 C20 0.3(3) . . . . ?
C6 C2 C3 C4 1.5(3) . . . . ?
C7 C5 C8 C9 95.3(2) . . . . ?
C7 C5 C8 C21 -83.5(2) . . . . ?
C8 C5 C7 C6 -178.67(18) . . . . ?
C8 C9 C10 C11 179.11(18) . . . . ?
C8 C9 C14 C13 -177.79(17) . . . . ?
C8 C9 C14 C15 0.1(3) . . . . ?
C9 C8 C21 C16 2.8(3) . . . . ?
C9 C8 C21 C20 -178.50(18) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C9 C14 C15 C16 3.9(3) . . . . ?
C9 C14 C15 C22 -171.93(16) . . . . ?
C10 C9 C14 C13 1.4(3) . . . . ?
C10 C9 C14 C15 179.30(17) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C9 -1.9(3) . . . . ?
C12 C13 C14 C15 -179.71(19) . . . . ?
C13 C14 C15 C16 -178.34(17) . . . . ?
C13 C14 C15 C22 5.9(3) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C14 C15 C16 C17 176.91(18) . . . . ?
C14 C15 C16 C21 -4.4(3) . . . . ?
C14 C15 C22 C23 -97.0(2) . . . . ?
C14 C15 C22 C27 84.2(2) . . . . ?
C15 C16 C17 C18 179.80(18) . . . . ?
C15 C16 C21 C8 1.1(3) . . . . ?
C15 C16 C21 C20 -177.63(17) . . . . ?
C15 C22 C23 C24 -176.98(18) . . . . ?
C15 C22 C27 C26 178.15(17) . . . . ?
C15 C22 C27 C28 -1.6(3) . . . . ?
C16 C15 C22 C23 87.2(2) . . . . ?
C16 C15 C22 C27 -91.7(2) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
C17 C16 C21 C8 179.81(17) . . . . ?
C17 C16 C21 C20 1.1(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C21 1.8(3) . . . . ?
C19 C20 C21 C8 178.74(19) . . . . ?
C19 C20 C21 C16 -2.5(3) . . . . ?
C21 C8 C9 C10 177.42(18) . . . . ?
C21 C8 C9 C14 -3.4(3) . . . . ?
C21 C16 C17 C18 1.2(3) . . . . ?
C22 C15 C16 C17 -7.2(3) . . . . ?
C22 C15 C16 C21 171.41(17) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C22 C27 C28 C29 0.7(3) . . . . ?
C22 C27 C28 C33 -179.51(19) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
C23 C22 C27 C28 179.51(18) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C27 1.6(3) . . . . ?
C24 C25 C26 C34 -179.05(19) . . . . ?
C25 C26 C27 C22 -1.0(3) . . . . ?
C25 C26 C27 C28 178.78(16) . . . . ?
C25 C26 C34 C33 -179.0(2) . . . . ?
C25 C26 C34 C35 -58.9(3) . . . . ?
C25 C26 C34 C40 61.7(3) . . . . ?
C26 C27 C28 C29 -179.09(19) . . . . ?
C26 C27 C28 C33 0.7(2) . . . . ?
C26 C34 C35 C36 64.8(2) . . . . ?
C26 C34 C35 C42 -177.45(15) . . . . ?
C26 C34 C40 C39 176.55(16) . . . . ?
C26 C34 C40 C41 -65.1(2) . . . . ?
C27 C22 C23 C24 1.9(3) . . . . ?
C27 C26 C34 C33 0.37(19) . . . . ?
C27 C26 C34 C35 120.45(17) . . . . ?
C27 C26 C34 C40 -118.92(17) . . . . ?
C27 C28 C29 C30 -179.67(19) . . . . ?
C27 C28 C33 C32 179.29(18) . . . . ?
C27 C28 C33 C34 -0.5(2) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C28 C33 C34 C26 0.1(2) . . . . ?
C28 C33 C34 C35 -120.20(19) . . . . ?
C28 C33 C34 C40 119.24(19) . . . . ?
C29 C28 C33 C32 -0.9(3) . . . . ?
C29 C28 C33 C34 179.36(17) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C31 C32 C33 C28 0.6(3) . . . . ?
C31 C32 C33 C34 -179.6(2) . . . . ?
C32 C33 C34 C26 -179.7(2) . . . . ?
C32 C33 C34 C35 60.1(3) . . . . ?
C32 C33 C34 C40 -60.5(3) . . . . ?
C33 C28 C29 C30 0.5(3) . . . . ?
C33 C34 C35 C36 177.91(16) . . . . ?
C33 C34 C35 C42 -64.4(2) . . . . ?
C33 C34 C40 C39 64.2(2) . . . . ?
C33 C34 C40 C41 -177.48(16) . . . . ?
C34 C26 C27 C22 179.53(17) . . . . ?
C34 C26 C27 C28 -0.7(2) . . . . ?
C34 C35 C36 C37 58.9(2) . . . . ?
C34 C35 C42 C38 -59.1(2) . . . . ?
C34 C40 C41 C37 -59.3(2) . . . . ?
C35 C34 C40 C39 -59.5(2) . . . . ?
C35 C34 C40 C41 58.8(2) . . . . ?
C35 C36 C37 C41 -56.8(2) . . . . ?
C35 C36 C37 C43 62.4(2) . . . . ?
C36 C35 C42 C38 61.8(2) . . . . ?
C36 C37 C41 C40 57.1(2) . . . . ?
C36 C37 C43 C38 -60.6(2) . . . . ?
C38 C39 C40 C34 58.9(2) . . . . ?
C38 C39 C40 C41 -62.2(2) . . . . ?
C39 C38 C42 C35 57.5(2) . . . . ?
C39 C38 C43 C37 -60.7(2) . . . . ?
C39 C40 C41 C37 62.1(2) . . . . ?
C40 C34 C35 C36 -58.6(2) . . . . ?
C40 C34 C35 C42 59.1(2) . . . . ?
C41 C37 C43 C38 59.6(2) . . . . ?
C42 C35 C36 C37 -61.7(2) . . . . ?
C42 C38 C39 C40 -57.1(2) . . . . ?
C42 C38 C43 C37 61.2(2) . . . . ?
C43 C37 C41 C40 -61.9(2) . . . . ?
C43 C38 C39 C40 63.0(2) . . . . ?
C43 C38 C42 C35 -62.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.354
_oxdiff_exptl_absorpt_empirical_full_min 0.449
