# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_PCTrPE
_database_code_depnum_ccdc_archive 'CCDC 1967746'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H25 N'
_chemical_formula_sum            'C40 H25 N'
_chemical_formula_weight         519.61
_chemical_absolute_configuration ?
_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.9849(8)
_cell_length_b                   10.6568(9)
_cell_length_c                   26.012(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2767.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      27.0045
_cell_measurement_theta_min      2.1848
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_exptl_special_details           
;

;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26512
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.689
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_temperature      298.27
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5055
_reflns_number_total             7140
_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 V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1707 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.7(10)
_refine_ls_extinction_coef       0.028(3)
_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   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.032
_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)+(0.0411P)²+0.3791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C19(H19), C20(H20), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_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
N2 N 0.67977(19) 0.56076(19) 0.36514(8) 0.0384(5) Uani 1 1 d . . . . .
C1 C 0.2987(3) 0.9659(3) 0.46026(13) 0.0686(9) Uani 1 1 d . . . . .
H1 H 0.246439 1.031728 0.472413 0.082 Uiso 1 1 calc R . . . .
C2 C 0.3837(3) 0.9885(3) 0.41967(11) 0.0573(7) Uani 1 1 d . . . . .
H2 H 0.388543 1.068047 0.405056 0.069 Uiso 1 1 calc R . . . .
C3 C 0.4632(2) 0.8901(2) 0.40054(10) 0.0431(6) Uani 1 1 d . . . . .
C4 C 0.5570(3) 0.8957(2) 0.35833(10) 0.0450(6) Uani 1 1 d . . . . .
H4 H 0.565741 0.971575 0.341022 0.054 Uiso 1 1 calc R . . . .
C5 C 0.6217(2) 0.6812(2) 0.36787(9) 0.0362(5) Uani 1 1 d . . . . .
C6 C 0.7735(2) 0.5125(2) 0.32820(10) 0.0402(6) Uani 1 1 d . . . . .
C7 C 0.7468(2) 0.5202(2) 0.27797(10) 0.0398(6) Uani 1 1 d . . . . .
C8 C 0.8449(2) 0.4784(2) 0.23802(9) 0.0418(6) Uani 1 1 d . . . . .
C9 C 0.9763(3) 0.5204(3) 0.23559(11) 0.0563(7) Uani 1 1 d . . . . .
H9 H 1.008478 0.575680 0.260338 0.068 Uiso 1 1 calc R . . . .
C10 C 1.0593(3) 0.4802(4) 0.19654(13) 0.0715(9) Uani 1 1 d . . . . .
H10 H 1.147192 0.508914 0.195202 0.086 Uiso 1 1 calc R . . . .
C11 C 1.0146(3) 0.3992(4) 0.15993(13) 0.0743(10) Uani 1 1 d . . . . .
H11 H 1.071604 0.372631 0.133828 0.089 Uiso 1 1 calc R . . . .
C12 C 0.2910(3) 0.4562(3) 0.54930(11) 0.0576(8) Uani 1 1 d . . . . .
H12 H 0.236815 0.432585 0.576722 0.069 Uiso 1 1 calc R . . . .
C13 C 0.2834(3) 0.5795(3) 0.53171(10) 0.0504(7) Uani 1 1 d . . . . .
H13 H 0.225519 0.635639 0.547695 0.060 Uiso 1 1 calc R . . . .
C14 C 0.3608(2) 0.6195(2) 0.49077(9) 0.0395(6) Uani 1 1 d . . . . .
C15 C 0.3629(2) 0.7487(2) 0.46804(9) 0.0418(6) Uani 1 1 d . . . . .
C16 C 0.2870(3) 0.8493(3) 0.48409(12) 0.0589(8) Uani 1 1 d . . . . .
H16 H 0.227230 0.839268 0.511188 0.071 Uiso 1 1 calc R . . . .
C17 C 0.5295(2) 0.6770(2) 0.40719(9) 0.0360(5) Uani 1 1 d . . . . .
C18 C 0.6196(2) 0.4845(2) 0.40330(9) 0.0373(5) Uani 1 1 d . . . . .
C19 C 0.6306(3) 0.3587(2) 0.42024(10) 0.0427(6) Uani 1 1 d . . . . .
H19 H 0.690351 0.303356 0.404811 0.051 Uiso 1 1 calc R . . . .
C20 C 0.5502(3) 0.3208(2) 0.46017(10) 0.0455(6) Uani 1 1 d . . . . .
H20 H 0.556752 0.237826 0.470933 0.055 Uiso 1 1 calc R . . . .
C21 C 0.4566(2) 0.4006(2) 0.48646(9) 0.0417(6) Uani 1 1 d . . . . .
C22 C 0.4464(2) 0.5254(2) 0.46922(9) 0.0363(5) Uani 1 1 d . . . . .
C23 C 0.3744(3) 0.3682(3) 0.52816(11) 0.0543(7) Uani 1 1 d . . . . .
H23 H 0.376474 0.287127 0.541393 0.065 Uiso 1 1 calc R . . . .
C24 C 0.8969(2) 0.4572(3) 0.35241(10) 0.0442(6) Uani 1 1 d . . . . .
C25 C 0.9559(3) 0.5209(4) 0.39282(12) 0.0699(9) Uani 1 1 d . . . . .
H25 H 0.920628 0.597185 0.403767 0.084 Uiso 1 1 calc R . . . .
C26 C 1.0687(4) 0.4705(5) 0.41725(16) 0.1009(14) Uani 1 1 d . . . . .
H26 H 1.109554 0.513839 0.444018 0.121 Uiso 1 1 calc R . . . .
C27 C 1.1185(4) 0.3576(5) 0.40165(18) 0.1017(15) Uani 1 1 d . . . . .
H27 H 1.193779 0.324397 0.417714 0.122 Uiso 1 1 calc R . . . .
C28 C 1.0594(3) 0.2938(4) 0.36317(15) 0.0784(11) Uani 1 1 d . . . . .
H28 H 1.093288 0.216171 0.353308 0.094 Uiso 1 1 calc R . . . .
C29 C 0.9492(3) 0.3423(3) 0.33825(11) 0.0557(7) Uani 1 1 d . . . . .
H29 H 0.909622 0.297262 0.311649 0.067 Uiso 1 1 calc R . . . .
C30 C 0.6191(3) 0.5750(2) 0.25780(10) 0.0428(6) Uani 1 1 d . . . . .
C31 C 0.6275(3) 0.6583(3) 0.21652(11) 0.0568(7) Uani 1 1 d . . . . .
H31 H 0.710760 0.676323 0.202273 0.068 Uiso 1 1 calc R . . . .
C32 C 0.5148(4) 0.7142(3) 0.19657(13) 0.0757(11) Uani 1 1 d . . . . .
H32 H 0.521249 0.769144 0.168910 0.091 Uiso 1 1 calc R . . . .
C33 C 0.3926(4) 0.6877(4) 0.21809(17) 0.0839(12) Uani 1 1 d . . . . .
H33 H 0.316118 0.726786 0.205448 0.101 Uiso 1 1 calc R . . . .
C34 C 0.3819(3) 0.6048(4) 0.25771(15) 0.0740(10) Uani 1 1 d . . . . .
H34 H 0.298243 0.586576 0.271542 0.089 Uiso 1 1 calc R . . . .
C35 C 0.4950(3) 0.5478(3) 0.27740(11) 0.0521(7) Uani 1 1 d . . . . .
H35 H 0.486917 0.490515 0.304186 0.063 Uiso 1 1 calc R . . . .
C36 C 0.8849(3) 0.3570(3) 0.16181(12) 0.0649(9) Uani 1 1 d . . . . .
H36 H 0.853969 0.301028 0.137064 0.078 Uiso 1 1 calc R . . . .
C37 C 0.8007(3) 0.3970(3) 0.20009(11) 0.0516(7) Uani 1 1 d . . . . .
H37 H 0.712442 0.369072 0.200608 0.062 Uiso 1 1 calc R . . . .
C38 C 0.6344(3) 0.7965(2) 0.34189(9) 0.0418(6) Uani 1 1 d . . . . .
H38 H 0.696(2) 0.803(2) 0.3125(10) 0.040(7) Uiso 1 1 d . . . . .
C39 C 0.5278(2) 0.5586(2) 0.42819(9) 0.0355(5) Uani 1 1 d . . . . .
C40 C 0.4497(2) 0.7735(2) 0.42569(9) 0.0363(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
N2 C5 1.411(3) . ?
N2 C6 1.437(3) . ?
N2 C18 1.417(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(4) . ?
C1 C16 1.393(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(4) . ?
C3 C4 1.444(4) . ?
C3 C40 1.411(3) . ?
C4 H4 0.9300 . ?
C4 C38 1.378(4) . ?
C5 C17 1.377(3) . ?
C5 C38 1.407(3) . ?
C6 C7 1.336(3) . ?
C6 C24 1.504(3) . ?
C7 C8 1.496(3) . ?
C7 C30 1.497(3) . ?
C8 C9 1.388(4) . ?
C8 C37 1.386(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.360(5) . ?
C11 H11 0.9300 . ?
C11 C36 1.373(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C12 C23 1.370(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C14 C15 1.499(4) . ?
C14 C22 1.432(3) . ?
C15 C16 1.378(4) . ?
C15 C40 1.426(3) . ?
C16 H16 0.9300 . ?
C17 C39 1.375(3) . ?
C17 C40 1.386(3) . ?
C18 C19 1.416(3) . ?
C18 C39 1.372(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.436(4) . ?
C21 C22 1.407(3) . ?
C21 C23 1.404(4) . ?
C22 C39 1.387(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 C29 1.381(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.401(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.346(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(4) . ?
C30 C35 1.371(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.361(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.371(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.98(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
C5 N2 C6 128.9(2) . . ?
C5 N2 C18 108.20(18) . . ?
C18 N2 C6 122.7(2) . . ?
C2 C1 H1 118.3 . . ?
C2 C1 C16 123.3(3) . . ?
C16 C1 H1 118.3 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 127.2(2) . . ?
C2 C3 C40 116.1(2) . . ?
C40 C3 C4 116.8(2) . . ?
C3 C4 H4 117.7 . . ?
C38 C4 C3 124.6(2) . . ?
C38 C4 H4 117.7 . . ?
C17 C5 N2 106.4(2) . . ?
C17 C5 C38 116.5(2) . . ?
C38 C5 N2 137.1(2) . . ?
N2 C6 C24 113.2(2) . . ?
C7 C6 N2 120.1(2) . . ?
C7 C6 C24 126.7(2) . . ?
C6 C7 C8 122.0(2) . . ?
C6 C7 C30 122.5(2) . . ?
C8 C7 C30 115.5(2) . . ?
C9 C8 C7 123.7(2) . . ?
C37 C8 C7 118.2(2) . . ?
C37 C8 C9 118.1(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C36 119.5(3) . . ?
C36 C11 H11 120.2 . . ?
C13 C12 H12 118.4 . . ?
C23 C12 H12 118.4 . . ?
C23 C12 C13 123.2(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 126.5(2) . . ?
C13 C14 C22 114.8(2) . . ?
C22 C14 C15 118.7(2) . . ?
C16 C15 C14 126.0(2) . . ?
C16 C15 C40 115.1(2) . . ?
C40 C15 C14 118.9(2) . . ?
C1 C16 H16 119.6 . . ?
C15 C16 C1 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C5 C17 C40 128.1(2) . . ?
C39 C17 C5 109.5(2) . . ?
C39 C17 C40 122.4(2) . . ?
C19 C18 N2 136.8(2) . . ?
C39 C18 N2 106.5(2) . . ?
C39 C18 C19 116.7(2) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 117.9(2) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 117.7 . . ?
C19 C20 C21 124.5(2) . . ?
C21 C20 H20 117.7 . . ?
C22 C21 C20 117.0(2) . . ?
C23 C21 C20 127.1(2) . . ?
C23 C21 C22 115.9(2) . . ?
C21 C22 C14 125.5(2) . . ?
C39 C22 C14 118.2(2) . . ?
C39 C22 C21 116.4(2) . . ?
C12 C23 C21 119.8(3) . . ?
C12 C23 H23 120.1 . . ?
C21 C23 H23 120.1 . . ?
C25 C24 C6 118.3(2) . . ?
C29 C24 C6 123.0(2) . . ?
C29 C24 C25 118.5(3) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C7 117.8(2) . . ?
C35 C30 C7 123.8(2) . . ?
C35 C30 C31 118.3(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.6(3) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C11 C36 H36 119.9 . . ?
C37 C36 C11 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C8 C37 H37 119.5 . . ?
C36 C37 C8 121.1(3) . . ?
C36 C37 H37 119.5 . . ?
C4 C38 C5 118.0(2) . . ?
C4 C38 H38 122.7(15) . . ?
C5 C38 H38 119.3(15) . . ?
C17 C39 C22 123.2(2) . . ?
C18 C39 C17 109.4(2) . . ?
C18 C39 C22 127.4(2) . . ?
C3 C40 C15 125.4(2) . . ?
C17 C40 C3 116.0(2) . . ?
C17 C40 C15 118.7(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
N2 C5 C17 C39 -0.7(3) . . . . ?
N2 C5 C17 C40 177.9(2) . . . . ?
N2 C5 C38 C4 -178.6(3) . . . . ?
N2 C6 C7 C8 176.2(2) . . . . ?
N2 C6 C7 C30 -1.6(4) . . . . ?
N2 C6 C24 C25 -42.8(3) . . . . ?
N2 C6 C24 C29 133.2(3) . . . . ?
N2 C18 C19 C20 -179.9(3) . . . . ?
N2 C18 C39 C17 -0.3(3) . . . . ?
N2 C18 C39 C22 -178.5(2) . . . . ?
C1 C2 C3 C4 179.6(3) . . . . ?
C1 C2 C3 C40 -0.7(4) . . . . ?
C2 C1 C16 C15 0.6(5) . . . . ?
C2 C3 C4 C38 178.6(3) . . . . ?
C2 C3 C40 C15 0.2(4) . . . . ?
C2 C3 C40 C17 -179.2(2) . . . . ?
C3 C4 C38 C5 0.0(4) . . . . ?
C4 C3 C40 C15 180.0(2) . . . . ?
C4 C3 C40 C17 0.5(3) . . . . ?
C5 N2 C6 C7 -53.2(4) . . . . ?
C5 N2 C6 C24 126.5(2) . . . . ?
C5 N2 C18 C19 179.3(3) . . . . ?
C5 N2 C18 C39 -0.1(2) . . . . ?
C5 C17 C39 C18 0.7(3) . . . . ?
C5 C17 C39 C22 178.9(2) . . . . ?
C5 C17 C40 C3 1.1(4) . . . . ?
C5 C17 C40 C15 -178.4(2) . . . . ?
C6 N2 C5 C17 174.5(2) . . . . ?
C6 N2 C5 C38 -5.5(4) . . . . ?
C6 N2 C18 C19 4.9(4) . . . . ?
C6 N2 C18 C39 -174.6(2) . . . . ?
C6 C7 C8 C9 -53.5(4) . . . . ?
C6 C7 C8 C37 129.1(3) . . . . ?
C6 C7 C30 C31 135.1(3) . . . . ?
C6 C7 C30 C35 -45.1(4) . . . . ?
C6 C24 C25 C26 178.2(3) . . . . ?
C6 C24 C29 C28 -177.4(3) . . . . ?
C7 C6 C24 C25 136.8(3) . . . . ?
C7 C6 C24 C29 -47.2(4) . . . . ?
C7 C8 C9 C10 -178.0(3) . . . . ?
C7 C8 C37 C36 178.8(3) . . . . ?
C7 C30 C31 C32 -178.8(3) . . . . ?
C7 C30 C35 C34 178.2(3) . . . . ?
C8 C7 C30 C31 -42.9(3) . . . . ?
C8 C7 C30 C35 136.9(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C8 C37 C36 1.3(4) . . . . ?
C9 C10 C11 C36 0.1(6) . . . . ?
C10 C11 C36 C37 0.5(6) . . . . ?
C11 C36 C37 C8 -1.3(5) . . . . ?
C12 C13 C14 C15 -179.9(3) . . . . ?
C12 C13 C14 C22 -0.2(4) . . . . ?
C13 C12 C23 C21 -0.5(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C13 C14 C15 C40 179.9(2) . . . . ?
C13 C14 C22 C21 -0.3(3) . . . . ?
C13 C14 C22 C39 -179.7(2) . . . . ?
C14 C15 C16 C1 179.3(3) . . . . ?
C14 C15 C40 C3 -179.6(2) . . . . ?
C14 C15 C40 C17 -0.2(3) . . . . ?
C14 C22 C39 C17 -0.3(3) . . . . ?
C14 C22 C39 C18 177.6(2) . . . . ?
C15 C14 C22 C21 179.5(2) . . . . ?
C15 C14 C22 C39 0.1(3) . . . . ?
C16 C1 C2 C3 0.3(5) . . . . ?
C16 C15 C40 C3 0.6(4) . . . . ?
C16 C15 C40 C17 -180.0(2) . . . . ?
C17 C5 C38 C4 1.4(3) . . . . ?
C18 N2 C5 C17 0.5(2) . . . . ?
C18 N2 C5 C38 -179.5(3) . . . . ?
C18 N2 C6 C7 120.1(3) . . . . ?
C18 N2 C6 C24 -60.3(3) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C18 C39 C17 -179.9(2) . . . . ?
C19 C18 C39 C22 1.9(4) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C19 C20 C21 C23 -178.4(2) . . . . ?
C20 C21 C22 C14 -179.1(2) . . . . ?
C20 C21 C22 C39 0.3(3) . . . . ?
C20 C21 C23 C12 179.4(3) . . . . ?
C21 C22 C39 C17 -179.7(2) . . . . ?
C21 C22 C39 C18 -1.8(4) . . . . ?
C22 C14 C15 C16 179.9(2) . . . . ?
C22 C14 C15 C40 0.2(3) . . . . ?
C22 C21 C23 C12 0.1(4) . . . . ?
C23 C12 C13 C14 0.6(5) . . . . ?
C23 C21 C22 C14 0.3(4) . . . . ?
C23 C21 C22 C39 179.7(2) . . . . ?
C24 C6 C7 C8 -3.4(4) . . . . ?
C24 C6 C7 C30 178.7(2) . . . . ?
C24 C25 C26 C27 -1.2(6) . . . . ?
C25 C24 C29 C28 -1.4(4) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C28 C29 C24 -0.2(5) . . . . ?
C29 C24 C25 C26 2.1(5) . . . . ?
C30 C7 C8 C9 124.4(3) . . . . ?
C30 C7 C8 C37 -52.9(3) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C31 C30 C35 C34 -2.0(4) . . . . ?
C31 C32 C33 C34 -1.7(5) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C33 C34 C35 C30 0.8(5) . . . . ?
C35 C30 C31 C32 1.4(4) . . . . ?
C37 C8 C9 C10 -0.6(4) . . . . ?
C38 C5 C17 C39 179.3(2) . . . . ?
C38 C5 C17 C40 -2.1(4) . . . . ?
C39 C17 C40 C3 179.5(2) . . . . ?
C39 C17 C40 C15 0.0(3) . . . . ?
C39 C18 C19 C20 -0.5(3) . . . . ?
C40 C3 C4 C38 -1.1(4) . . . . ?
C40 C15 C16 C1 -1.0(4) . . . . ?
C40 C17 C39 C18 -178.0(2) . . . . ?
C40 C17 C39 C22 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
####################################################################### 
# 
# 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_PCTPE
_database_code_depnum_ccdc_archive 'CCDC 1967946'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        
1-(4-(1,2,2-triphenylvinyl)phenyl)-1H-phenanthro[1,10,9,8-cdefg]carbazole
_chemical_name_common            
1-(4-(1,2,2-triphenylvinyl)phenyl)-1H-phenanthrocarbazole
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H29 N'
_chemical_formula_iupac          ?
_chemical_formula_weight         595.70

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_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                   9.0957(2)
_cell_length_b                   18.8991(6)
_cell_length_c                   36.9438(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6350.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9602
_cell_measurement_theta_min      2.4210
_cell_measurement_theta_max      25.3397
_cell_measurement_temperature    298.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496

_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.745

_exptl_special_details           
;
;

_diffrn_ambient_temperature      298.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            41276
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44

_refine_special_details          
;
;

_reflns_number_total             5811
_reflns_number_gt                4167
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1452
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         5811
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+2.7961P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0140(12)

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.64656(18) 0.29622(8) 0.48184(4) 0.0477(4) Uani d . . . 1 . .
C C1' 0.6486(2) 0.28167(10) 0.51972(5) 0.0461(5) Uani d . . . 1 . .
C C1 0.6484(2) 0.24341(10) 0.45450(5) 0.0455(5) Uani d . . . 1 . .
C C13 0.6287(2) 0.17451(11) 0.38600(6) 0.0553(5) Uani d . . . 1 . .
C C13' 0.7169(3) -0.01835(15) 0.57952(7) 0.0809(8) Uani d . . . 1 . .
H H13' 0.784873 -0.05509 0.580169 0.097 Uiso calc U . R 1 . .
C C2 0.6465(2) 0.16887(11) 0.45334(6) 0.0561(5) Uani d . . . 1 . .
H H2 0.651128 0.142045 0.474416 0.067 Uiso calc U . R 1 . .
C C2' 0.7562(2) 0.23778(12) 0.53378(5) 0.0582(6) Uani d . . . 1 . .
H H2' 0.832934 0.222361 0.519135 0.07 Uiso calc U . R 1 . .
C C20 0.6307(2) 0.34990(10) 0.42817(5) 0.0426(4) Uani d . . . 1 . .
C C21' 0.6101(2) 0.26601(12) 0.65865(5) 0.0569(6) Uani d . . . 1 . .
C C22' 0.5019(3) 0.26280(15) 0.68503(6) 0.0759(7) Uani d . . . 1 . .
H H22' 0.432598 0.226645 0.684545 0.091 Uiso calc U . R 1 . .
C C23' 0.4971(4) 0.3135(2) 0.71216(7) 0.1005(11) Uani d . . . 1 . .
H H23' 0.424724 0.311201 0.729913 0.121 Uiso calc U . R 1 . .
C C24' 0.5986(5) 0.3669(2) 0.71284(9) 0.1086(12) Uani d . . . 1 . .
H H24' 0.595963 0.400354 0.731296 0.13 Uiso calc U . R 1 . .
C C25' 0.7028(4) 0.37134(17) 0.68675(9) 0.1015(10) Uani d . . . 1 . .
H H25' 0.771068 0.407978 0.68731 0.122 Uiso calc U . R 1 . .
C C26' 0.7084(3) 0.32195(14) 0.65943(7) 0.0770(7) Uani d . . . 1 . .
H H26' 0.778865 0.326164 0.641317 0.092 Uiso calc U . R 1 . .
C C20' 0.7296(3) 0.12915(16) 0.69752(6) 0.0832(8) Uani d . . . 1 . .
H H20' 0.795228 0.165407 0.692153 0.1 Uiso calc U . R 1 . .
C C3 0.6375(2) 0.13723(11) 0.41980(6) 0.0600(6) Uani d . . . 1 . .
H H3 0.637085 0.08805 0.419 0.072 Uiso calc U . R 1 . .
C C3' 0.7496(2) 0.21693(13) 0.56955(5) 0.0590(6) Uani d . . . 1 . .
H H3' 0.821747 0.187081 0.578775 0.071 Uiso calc U . R 1 . .
C C6 0.6018(3) 0.26178(14) 0.32412(6) 0.0684(7) Uani d . . . 1 . .
H H6 0.592098 0.288747 0.303198 0.082 Uiso calc U . R 1 . .
C C6' 0.5353(2) 0.28743(10) 0.57810(5) 0.0480(5) Uani d . . . 1 . .
H H6' 0.462954 0.305798 0.593192 0.058 Uiso calc U . R 1 . .
C C5 0.6045(3) 0.18812(15) 0.32172(7) 0.0776(8) Uani d . . . 1 . .
H H5 0.597653 0.16746 0.298933 0.093 Uiso calc U . R 1 . .
C C5' 0.5401(2) 0.30798(10) 0.54217(5) 0.0466(5) Uani d . . . 1 . .
H H5' 0.470524 0.339431 0.53316 0.056 Uiso calc U . R 1 . .
C C4 0.6167(3) 0.14469(14) 0.35130(7) 0.0727(7) Uani d . . . 1 . .
H H4 0.617096 0.095807 0.348407 0.087 Uiso calc U . R 1 . .
C C4' 0.6369(2) 0.23988(11) 0.59193(5) 0.0477(5) Uani d . . . 1 . .
C C7 0.5942(3) 0.42480(13) 0.33775(6) 0.0639(6) Uani d . . . 1 . .
H H7 0.588411 0.411717 0.313527 0.077 Uiso calc U . R 1 . .
C C7' 0.6217(2) 0.21152(11) 0.62961(5) 0.0495(5) Uani d . . . 1 . .
C C9 0.5938(3) 0.51938(12) 0.38220(7) 0.0646(6) Uani d . . . 1 . .
H H9 0.588389 0.567518 0.387244 0.077 Uiso calc U . R 1 . .
C C9' 0.6169(2) 0.08762(12) 0.60623(5) 0.0546(5) Uani d . . . 1 . .
C C8 0.5882(3) 0.49619(14) 0.34705(7) 0.0720(7) Uani d . . . 1 . .
H H8 0.580141 0.529525 0.328643 0.086 Uiso calc U . R 1 . .
C C8' 0.6196(2) 0.14116(12) 0.63581(5) 0.0512(5) Uani d . . . 1 . .
C C10 0.6128(2) 0.48532(11) 0.44882(6) 0.0561(5) Uani d . . . 1 . .
H H10 0.608242 0.532477 0.455923 0.067 Uiso calc U . R 1 . .
C C10' 0.5160(2) 0.09063(14) 0.57809(6) 0.0686(7) Uani d . . . 1 . .
H H10' 0.446289 0.126613 0.577508 0.082 Uiso calc U . R 1 . .
C C11 0.6241(2) 0.43487(11) 0.47550(6) 0.0528(5) Uani d . . . 1 . .
H H11 0.625609 0.447492 0.49983 0.063 Uiso calc U . R 1 . .
C C11' 0.5187(3) 0.04019(18) 0.55084(7) 0.0856(9) Uani d . . . 1 . .
H H11' 0.451779 0.043174 0.531868 0.103 Uiso calc U . R 1 . .
C C12 0.6333(2) 0.36318(10) 0.46476(5) 0.0445(5) Uani d . . . 1 . .
C C12' 0.6188(3) -0.01401(18) 0.55151(8) 0.0889(9) Uani d . . . 1 . .
H H12' 0.620052 -0.047555 0.533098 0.107 Uiso calc U . R 1 . .
C C14 0.6136(2) 0.29512(11) 0.35743(5) 0.0513(5) Uani d . . . 1 . .
C C14' 0.7155(3) 0.03134(13) 0.60667(6) 0.0668(6) Uani d . . . 1 . .
H H14' 0.781728 0.027259 0.625732 0.08 Uiso calc U . R 1 . .
C C15 0.6085(2) 0.37305(11) 0.36403(5) 0.0496(5) Uani d . . . 1 . .
C C15' 0.6243(3) 0.10959(13) 0.67275(6) 0.0623(6) Uani d . . . 1 . .
C C16 0.6076(2) 0.47020(10) 0.41064(6) 0.0500(5) Uani d . . . 1 . .
C C16' 0.5260(4) 0.05536(14) 0.68163(7) 0.0861(9) Uani d . . . 1 . .
H H16' 0.454182 0.042065 0.665043 0.103 Uiso calc U . R 1 . .
C C17 0.6288(2) 0.24883(11) 0.38759(5) 0.0476(5) Uani d . . . 1 . .
C C17' 0.5337(6) 0.02182(18) 0.71408(10) 0.1247(16) Uani d . . . 1 . .
H H17' 0.467083 -0.013938 0.71956 0.15 Uiso calc U . R 1 . .
C C18 0.6160(2) 0.39862(10) 0.40047(5) 0.0445(5) Uani d . . . 1 . .
C C18' 0.6377(6) 0.0401(2) 0.73844(9) 0.1302(19) Uani d . . . 1 . .
H H18' 0.642432 0.016371 0.760453 0.156 Uiso calc U . R 1 . .
C C19 0.6398(2) 0.27817(10) 0.42201(5) 0.0433(4) Uani d . . . 1 . .
C C19' 0.7376(5) 0.0938(2) 0.73115(8) 0.1187(14) Uani d . . . 1 . .
H H19' 0.808487 0.106337 0.74812 0.142 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C12 . 1.419(2) ?
N1 C1 . 1.420(2) ?
N1 C1' . 1.426(2) ?
C1' C5' . 1.381(3) ?
C1' C2' . 1.384(3) ?
C1 C19 . 1.371(3) ?
C1 C2 . 1.409(3) ?
C13 C4 . 1.405(3) ?
C13 C17 . 1.406(3) ?
C13 C3 . 1.436(3) ?
C13' C12' . 1.369(4) ?
C13' C14' . 1.374(3) ?
C13' H13' . 0.93 ?
C2 C3 . 1.378(3) ?
C2 H2 . 0.93 ?
C2' C3' . 1.380(3) ?
C2' H2' . 0.93 ?
C20 C12 . 1.375(3) ?
C20 C19 . 1.377(3) ?
C20 C18 . 1.383(3) ?
C21' C26' . 1.385(3) ?
C21' C22' . 1.386(3) ?
C21' C7' . 1.491(3) ?
C22' C23' . 1.388(4) ?
C22' H22' . 0.93 ?
C23' C24' . 1.368(5) ?
C23' H23' . 0.93 ?
C24' C25' . 1.355(5) ?
C24' H24' . 0.93 ?
C25' C26' . 1.376(4) ?
C25' H25' . 0.93 ?
C26' H26' . 0.93 ?
C20' C15' . 1.376(4) ?
C20' C19' . 1.412(4) ?
C20' H20' . 0.93 ?
C3 H3 . 0.93 ?
C3' C4' . 1.387(3) ?
C3' H3' . 0.93 ?
C6 C14 . 1.387(3) ?
C6 C5 . 1.395(4) ?
C6 H6 . 0.93 ?
C6' C5' . 1.384(3) ?
C6' C4' . 1.386(3) ?
C6' H6' . 0.93 ?
C5 C4 . 1.371(4) ?
C5 H5 . 0.93 ?
C5' H5' . 0.93 ?
C4 H4 . 0.93 ?
C4' C7' . 1.498(3) ?
C7 C15 . 1.384(3) ?
C7 C8 . 1.393(3) ?
C7 H7 . 0.93 ?
C7' C8' . 1.349(3) ?
C9 C8 . 1.371(3) ?
C9 C16 . 1.408(3) ?
C9 H9 . 0.93 ?
C9' C10' . 1.388(3) ?
C9' C14' . 1.391(3) ?
C9' C8' . 1.490(3) ?
C8 H8 . 0.93 ?
C8' C15' . 1.490(3) ?
C10 C11 . 1.375(3) ?
C10 C16 . 1.440(3) ?
C10 H10 . 0.93 ?
C10' C11' . 1.387(4) ?
C10' H10' . 0.93 ?
C11 C12 . 1.414(3) ?
C11 H11 . 0.93 ?
C11' C12' . 1.371(4) ?
C11' H11' . 0.93 ?
C12' H12' . 0.93 ?
C14 C17 . 1.423(3) ?
C14 C15 . 1.494(3) ?
C14' H14' . 0.93 ?
C15 C18 . 1.432(3) ?
C15' C16' . 1.399(4) ?
C16 C18 . 1.406(3) ?
C16' C17' . 1.358(4) ?
C16' H16' . 0.93 ?
C17 C19 . 1.391(3) ?
C17' C18' . 1.350(6) ?
C17' H17' . 0.93 ?
C18' C19' . 1.389(6) ?
C18' H18' . 0.93 ?
C19' H19' . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 N1 C1 . . 108.15(15) ?
C12 N1 C1' . . 127.53(16) ?
C1 N1 C1' . . 124.20(16) ?
C5' C1' C2' . . 119.70(17) ?
C5' C1' N1 . . 120.70(17) ?
C2' C1' N1 . . 119.52(17) ?
C19 C1 C2 . . 116.86(18) ?
C19 C1 N1 . . 106.57(16) ?
C2 C1 N1 . . 136.38(18) ?
C4 C13 C17 . . 116.1(2) ?
C4 C13 C3 . . 126.9(2) ?
C17 C13 C3 . . 116.99(18) ?
C12' C13' C14' . . 120.3(3) ?
C12' C13' H13' . . 119.8 ?
C14' C13' H13' . . 119.8 ?
C3 C2 C1 . . 117.49(19) ?
C3 C2 H2 . . 121.3 ?
C1 C2 H2 . . 121.3 ?
C3' C2' C1' . . 119.97(18) ?
C3' C2' H2' . . 120.0 ?
C1' C2' H2' . . 120.0 ?
C12 C20 C19 . . 109.94(16) ?
C12 C20 C18 . . 127.40(18) ?
C19 C20 C18 . . 122.62(17) ?
C26' C21' C22' . . 118.5(2) ?
C26' C21' C7' . . 119.8(2) ?
C22' C21' C7' . . 121.7(2) ?
C21' C22' C23' . . 120.0(3) ?
C21' C22' H22' . . 120.0 ?
C23' C22' H22' . . 120.0 ?
C24' C23' C22' . . 120.1(3) ?
C24' C23' H23' . . 120.0 ?
C22' C23' H23' . . 120.0 ?
C25' C24' C23' . . 120.3(3) ?
C25' C24' H24' . . 119.8 ?
C23' C24' H24' . . 119.8 ?
C24' C25' C26' . . 120.4(3) ?
C24' C25' H25' . . 119.8 ?
C26' C25' H25' . . 119.8 ?
C25' C26' C21' . . 120.6(3) ?
C25' C26' H26' . . 119.7 ?
C21' C26' H26' . . 119.7 ?
C15' C20' C19' . . 119.6(3) ?
C15' C20' H20' . . 120.2 ?
C19' C20' H20' . . 120.2 ?
C2 C3 C13 . . 124.91(19) ?
C2 C3 H3 . . 117.5 ?
C13 C3 H3 . . 117.5 ?
C2' C3' C4' . . 120.90(19) ?
C2' C3' H3' . . 119.5 ?
C4' C3' H3' . . 119.5 ?
C14 C6 C5 . . 120.6(2) ?
C14 C6 H6 . . 119.7 ?
C5 C6 H6 . . 119.7 ?
C5' C6' C4' . . 120.97(18) ?
C5' C6' H6' . . 119.5 ?
C4' C6' H6' . . 119.5 ?
C4 C5 C6 . . 123.2(2) ?
C4 C5 H5 . . 118.4 ?
C6 C5 H5 . . 118.4 ?
C1' C5' C6' . . 119.83(18) ?
C1' C5' H5' . . 120.1 ?
C6' C5' H5' . . 120.1 ?
C5 C4 C13 . . 119.6(2) ?
C5 C4 H4 . . 120.2 ?
C13 C4 H4 . . 120.2 ?
C6' C4' C3' . . 118.40(18) ?
C6' C4' C7' . . 120.88(17) ?
C3' C4' C7' . . 120.67(18) ?
C15 C7 C8 . . 121.0(2) ?
C15 C7 H7 . . 119.5 ?
C8 C7 H7 . . 119.5 ?
C8' C7' C21' . . 123.88(18) ?
C8' C7' C4' . . 120.78(18) ?
C21' C7' C4' . . 115.34(18) ?
C8 C9 C16 . . 119.9(2) ?
C8 C9 H9 . . 120.0 ?
C16 C9 H9 . . 120.0 ?
C10' C9' C14' . . 117.8(2) ?
C10' C9' C8' . . 122.2(2) ?
C14' C9' C8' . . 120.04(19) ?
C9 C8 C7 . . 122.8(2) ?
C9 C8 H8 . . 118.6 ?
C7 C8 H8 . . 118.6 ?
C7' C8' C9' . . 123.02(18) ?
C7' C8' C15' . . 123.35(19) ?
C9' C8' C15' . . 113.60(19) ?
C11 C10 C16 . . 124.54(19) ?
C11 C10 H10 . . 117.7 ?
C16 C10 H10 . . 117.7 ?
C11' C10' C9' . . 120.3(2) ?
C11' C10' H10' . . 119.9 ?
C9' C10' H10' . . 119.9 ?
C10 C11 C12 . . 117.87(18) ?
C10 C11 H11 . . 121.1 ?
C12 C11 H11 . . 121.1 ?
C12' C11' C10' . . 120.8(2) ?
C12' C11' H11' . . 119.6 ?
C10' C11' H11' . . 119.6 ?
C20 C12 C11 . . 116.72(17) ?
C20 C12 N1 . . 106.00(16) ?
C11 C12 N1 . . 137.27(18) ?
C13' C12' C11' . . 119.4(3) ?
C13' C12' H12' . . 120.3 ?
C11' C12' H12' . . 120.3 ?
C6 C14 C17 . . 115.0(2) ?
C6 C14 C15 . . 126.2(2) ?
C17 C14 C15 . . 118.76(17) ?
C13' C14' C9' . . 121.3(2) ?
C13' C14' H14' . . 119.3 ?
C9' C14' H14' . . 119.3 ?
C7 C15 C18 . . 115.17(19) ?
C7 C15 C14 . . 125.81(19) ?
C18 C15 C14 . . 119.01(17) ?
C20' C15' C16' . . 119.1(2) ?
C20' C15' C8' . . 121.5(2) ?
C16' C15' C8' . . 119.3(2) ?
C18 C16 C9 . . 116.13(19) ?
C18 C16 C10 . . 116.80(18) ?
C9 C16 C10 . . 127.1(2) ?
C17' C16' C15' . . 121.0(3) ?
C17' C16' H16' . . 119.5 ?
C15' C16' H16' . . 119.5 ?
C19 C17 C13 . . 115.89(18) ?
C19 C17 C14 . . 118.53(18) ?
C13 C17 C14 . . 125.53(18) ?
C18' C17' C16' . . 120.3(4) ?
C18' C17' H17' . . 119.8 ?
C16' C17' H17' . . 119.8 ?
C20 C18 C16 . . 116.63(18) ?
C20 C18 C15 . . 118.39(18) ?
C16 C18 C15 . . 124.98(18) ?
C17' C18' C19' . . 121.1(3) ?
C17' C18' H18' . . 119.5 ?
C19' C18' H18' . . 119.5 ?
C1 C19 C20 . . 109.31(16) ?
C1 C19 C17 . . 127.85(18) ?
C20 C19 C17 . . 122.63(17) ?
C18' C19' C20' . . 118.8(4) ?
C18' C19' H19' . . 120.6 ?
C20' C19' H19' . . 120.6 ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_preparation       Luminescent
