# 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_mo_vippn_ww0104_cnphchryimzph3
_database_code_depnum_ccdc_archive 'CCDC 1984569'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2020-02-17
_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         'C43 H26 N2'
_chemical_formula_sum            'C43 H26 N2'
_chemical_formula_weight         570.66
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.234(2)
_cell_length_b                   9.2814(11)
_cell_length_c                   40.346(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.618(4)
_cell_angle_gamma                90
_cell_volume                     6380.7(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    110
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1512 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.9129.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            70682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      110
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5311
_reflns_number_total             6531
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.232
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+10.3189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C39(H39), C40(H40), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.58642(12) -0.1471(2) 0.33970(5) 0.0406(5) Uani 1 1 d . . . . .
N2 N 0.22439(9) 0.72843(17) 0.66185(4) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.55726(12) -0.0603(2) 0.35382(5) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.52119(11) 0.0451(2) 0.37292(5) 0.0187(4) Uani 1 1 d . . . . .
C3 C 0.44440(11) 0.0246(2) 0.37908(4) 0.0185(4) Uani 1 1 d . . . . .
H3 H 0.413615 -0.051985 0.368444 0.022 Uiso 1 1 calc R . . . .
C4 C 0.41332(11) 0.11610(19) 0.40074(4) 0.0164(4) Uani 1 1 d . . . . .
H4 H 0.360943 0.102099 0.404786 0.020 Uiso 1 1 calc R . . . .
C5 C 0.45796(10) 0.22929(19) 0.41683(4) 0.0145(4) Uani 1 1 d . . . . .
C6 C 0.42814(10) 0.3118(2) 0.44397(4) 0.0144(4) Uani 1 1 d . . . . .
C7 C 0.43476(10) 0.46564(19) 0.44742(4) 0.0143(4) Uani 1 1 d . . . . .
C8 C 0.41038(10) 0.53261(19) 0.47594(4) 0.0133(4) Uani 1 1 d . . . . .
C9 C 0.37693(10) 0.44602(19) 0.50028(4) 0.0138(4) Uani 1 1 d . . . . .
C10 C 0.34956(10) 0.50895(19) 0.52858(4) 0.0138(4) Uani 1 1 d . . . . .
H10 H 0.351084 0.610866 0.530769 0.017 Uiso 1 1 calc R . . . .
C11 C 0.32120(10) 0.4301(2) 0.55275(4) 0.0139(4) Uani 1 1 d . . . . .
C12 C 0.29414(10) 0.50760(19) 0.58142(4) 0.0143(4) Uani 1 1 d . . . . .
C13 C 0.24268(10) 0.6251(2) 0.57443(4) 0.0154(4) Uani 1 1 d . . . . .
H13 H 0.225052 0.649599 0.551686 0.018 Uiso 1 1 calc R . . . .
C14 C 0.21663(10) 0.70671(19) 0.59941(4) 0.0150(4) Uani 1 1 d . . . . .
H14 H 0.182164 0.786042 0.594129 0.018 Uiso 1 1 calc R . . . .
C15 C 0.24302(10) 0.66775(19) 0.63256(4) 0.0152(4) Uani 1 1 d . . . . .
C16 C 0.18107(11) 0.8590(2) 0.66369(4) 0.0181(4) Uani 1 1 d . . . . .
C17 C 0.21481(12) 0.9890(2) 0.65694(5) 0.0242(4) Uani 1 1 d . . . . .
H17 H 0.266583 0.991355 0.651529 0.029 Uiso 1 1 calc R . . . .
C18 C 0.17262(14) 1.1161(2) 0.65810(5) 0.0307(5) Uani 1 1 d . . . . .
H18 H 0.195478 1.205562 0.653415 0.037 Uiso 1 1 calc R . . . .
C19 C 0.09706(14) 1.1122(2) 0.66610(5) 0.0317(5) Uani 1 1 d . . . . .
H19 H 0.067972 1.198939 0.666633 0.038 Uiso 1 1 calc R . . . .
C20 C 0.53370(11) 0.2515(2) 0.40913(4) 0.0167(4) Uani 1 1 d . . . . .
H20 H 0.563967 0.330250 0.418979 0.020 Uiso 1 1 calc R . . . .
C21 C 0.56510(11) 0.1607(2) 0.38745(4) 0.0190(4) Uani 1 1 d . . . . .
H21 H 0.616533 0.177210 0.382482 0.023 Uiso 1 1 calc R . . . .
C22 C 0.39757(10) 0.23320(19) 0.46771(4) 0.0149(4) Uani 1 1 d . . . . .
H22 H 0.393465 0.131689 0.464975 0.018 Uiso 1 1 calc R . . . .
C23 C 0.37165(10) 0.29650(19) 0.49630(4) 0.0138(4) Uani 1 1 d . . . . .
C24 C 0.34226(10) 0.2085(2) 0.52140(4) 0.0145(4) Uani 1 1 d . . . . .
C25 C 0.33742(11) 0.0570(2) 0.51884(4) 0.0174(4) Uani 1 1 d . . . . .
H25 H 0.354805 0.010643 0.500285 0.021 Uiso 1 1 calc R . . . .
C26 C 0.30832(11) -0.0251(2) 0.54240(5) 0.0200(4) Uani 1 1 d . . . . .
H26 H 0.306713 -0.126998 0.540282 0.024 Uiso 1 1 calc R . . . .
C27 C 0.28093(11) 0.0413(2) 0.56962(4) 0.0183(4) Uani 1 1 d . . . . .
H27 H 0.259546 -0.015391 0.585656 0.022 Uiso 1 1 calc R . . . .
C28 C 0.28503(10) 0.1878(2) 0.57307(4) 0.0158(4) Uani 1 1 d . . . . .
H28 H 0.266287 0.231746 0.591607 0.019 Uiso 1 1 calc R . . . .
C29 C 0.31657(10) 0.27572(19) 0.54963(4) 0.0137(4) Uani 1 1 d . . . . .
C30 C 0.42167(10) 0.6829(2) 0.47988(4) 0.0160(4) Uani 1 1 d . . . . .
H30 H 0.405799 0.729498 0.498724 0.019 Uiso 1 1 calc R . . . .
C31 C 0.45510(11) 0.7632(2) 0.45706(4) 0.0171(4) Uani 1 1 d . . . . .
H31 H 0.463713 0.863428 0.460691 0.020 Uiso 1 1 calc R . . . .
C32 C 0.47645(11) 0.6976(2) 0.42851(4) 0.0176(4) Uani 1 1 d . . . . .
H32 H 0.498738 0.753589 0.412619 0.021 Uiso 1 1 calc R . . . .
C33 C 0.46524(10) 0.5530(2) 0.42351(4) 0.0168(4) Uani 1 1 d . . . . .
H33 H 0.478074 0.510171 0.403647 0.020 Uiso 1 1 calc R . . . .
C34 C 0.10593(12) 0.8552(2) 0.67208(5) 0.0250(4) Uani 1 1 d . . . . .
H34 H 0.083103 0.765969 0.676978 0.030 Uiso 1 1 calc R . . . .
C35 C 0.06430(13) 0.9829(3) 0.67326(5) 0.0312(5) Uani 1 1 d . . . . .
H35 H 0.012871 0.980831 0.679048 0.037 Uiso 1 1 calc R . . . .
C36 C 0.26318(12) 0.6506(2) 0.68894(5) 0.0211(4) Uani 1 1 d . . . . .
C37 C 0.26264(13) 0.6716(2) 0.72309(5) 0.0278(5) Uani 1 1 d . . . . .
H37 H 0.233541 0.747894 0.731004 0.033 Uiso 1 1 calc R . . . .
C38 C 0.30596(14) 0.5775(2) 0.74497(5) 0.0318(5) Uani 1 1 d . . . . .
H38 H 0.306544 0.589345 0.768398 0.038 Uiso 1 1 calc R . . . .
C39 C 0.34916(13) 0.4649(2) 0.73349(5) 0.0284(5) Uani 1 1 d . . . . .
H39 H 0.378726 0.402309 0.749212 0.034 Uiso 1 1 calc R . . . .
C40 C 0.34931(12) 0.4436(2) 0.69950(5) 0.0231(4) Uani 1 1 d . . . . .
H40 H 0.377990 0.366324 0.691762 0.028 Uiso 1 1 calc R . . . .
C41 C 0.30637(11) 0.5383(2) 0.67687(4) 0.0184(4) Uani 1 1 d . . . . .
C42 C 0.29348(10) 0.5494(2) 0.64053(4) 0.0157(4) Uani 1 1 d . . . . .
C43 C 0.31976(10) 0.47065(19) 0.61488(4) 0.0147(4) Uani 1 1 d . . . . .
H43 H 0.354902 0.392283 0.620142 0.018 Uiso 1 1 calc R . . . .


_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 1.145(3) . ?
N2 C15 1.389(2) . ?
N2 C16 1.431(2) . ?
N2 C36 1.395(2) . ?
C1 C2 1.443(3) . ?
C2 C3 1.396(3) . ?
C2 C21 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(3) . ?
C5 C6 1.489(2) . ?
C5 C20 1.402(3) . ?
C6 C7 1.438(3) . ?
C6 C22 1.371(2) . ?
C7 C8 1.425(2) . ?
C7 C33 1.420(2) . ?
C8 C9 1.453(2) . ?
C8 C30 1.414(3) . ?
C9 C10 1.424(2) . ?
C9 C23 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(2) . ?
C11 C12 1.495(2) . ?
C11 C29 1.439(3) . ?
C12 C13 1.407(3) . ?
C12 C43 1.399(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(2) . ?
C15 C42 1.408(3) . ?
C16 C17 1.384(3) . ?
C16 C34 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C35 1.376(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.425(2) . ?
C23 C24 1.450(2) . ?
C24 C25 1.412(3) . ?
C24 C29 1.426(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.417(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.390(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(3) . ?
C36 C41 1.409(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.397(3) . ?
C41 C42 1.453(2) . ?
C42 C43 1.396(2) . ?
C43 H43 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
C15 N2 C16 125.19(15) . . ?
C15 N2 C36 108.17(15) . . ?
C36 N2 C16 126.20(15) . . ?
N1 C1 C2 177.5(2) . . ?
C3 C2 C1 119.89(18) . . ?
C21 C2 C1 119.83(17) . . ?
C21 C2 C3 120.06(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.73(17) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.00(17) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.97(16) . . ?
C20 C5 C4 118.16(16) . . ?
C20 C5 C6 121.53(16) . . ?
C7 C6 C5 123.43(16) . . ?
C22 C6 C5 116.83(16) . . ?
C22 C6 C7 119.61(16) . . ?
C8 C7 C6 118.87(16) . . ?
C33 C7 C6 122.25(16) . . ?
C33 C7 C8 118.89(16) . . ?
C7 C8 C9 119.93(16) . . ?
C30 C8 C7 117.95(16) . . ?
C30 C8 C9 122.10(16) . . ?
C10 C9 C8 121.83(16) . . ?
C23 C9 C8 119.79(16) . . ?
C23 C9 C10 118.38(16) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.29(17) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 118.71(16) . . ?
C10 C11 C29 119.46(16) . . ?
C29 C11 C12 121.81(16) . . ?
C13 C12 C11 118.58(15) . . ?
C43 C12 C11 122.60(16) . . ?
C43 C12 C13 118.79(16) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.69(16) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 121.3 . . ?
C13 C14 C15 117.42(16) . . ?
C15 C14 H14 121.3 . . ?
N2 C15 C14 128.83(17) . . ?
N2 C15 C42 109.60(15) . . ?
C14 C15 C42 121.53(16) . . ?
C17 C16 N2 119.34(17) . . ?
C17 C16 C34 120.36(18) . . ?
C34 C16 N2 120.30(18) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.72(19) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C35 C19 C18 120.0(2) . . ?
C35 C19 H19 120.0 . . ?
C5 C20 H20 119.4 . . ?
C21 C20 C5 121.12(17) . . ?
C21 C20 H20 119.4 . . ?
C2 C21 H21 120.1 . . ?
C20 C21 C2 119.80(17) . . ?
C20 C21 H21 120.1 . . ?
C6 C22 H22 118.4 . . ?
C6 C22 C23 123.12(17) . . ?
C23 C22 H22 118.4 . . ?
C9 C23 C22 118.64(16) . . ?
C9 C23 C24 120.15(16) . . ?
C22 C23 C24 121.19(16) . . ?
C25 C24 C23 122.22(16) . . ?
C25 C24 C29 118.16(16) . . ?
C29 C24 C23 119.62(16) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.78(17) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.05(18) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.88(17) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.58(17) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C11 119.03(16) . . ?
C28 C29 C11 122.44(16) . . ?
C28 C29 C24 118.50(16) . . ?
C8 C30 H30 119.2 . . ?
C31 C30 C8 121.57(17) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.18(17) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.99(17) . . ?
C33 C32 H32 120.0 . . ?
C7 C33 H33 119.4 . . ?
C32 C33 C7 121.27(17) . . ?
C32 C33 H33 119.4 . . ?
C16 C34 H34 120.3 . . ?
C16 C34 C35 119.5(2) . . ?
C35 C34 H34 120.3 . . ?
C19 C35 C34 120.5(2) . . ?
C19 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N2 C36 C41 109.17(16) . . ?
C37 C36 N2 128.97(18) . . ?
C37 C36 C41 121.85(18) . . ?
C36 C37 H37 121.3 . . ?
C38 C37 C36 117.46(19) . . ?
C38 C37 H37 121.3 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.60(18) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.87(19) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.54(18) . . ?
C41 C40 H40 120.7 . . ?
C36 C41 C42 106.70(16) . . ?
C40 C41 C36 119.67(17) . . ?
C40 C41 C42 133.63(17) . . ?
C15 C42 C41 106.35(15) . . ?
C43 C42 C15 119.78(16) . . ?
C43 C42 C41 133.87(17) . . ?
C12 C43 H43 120.1 . . ?
C42 C43 C12 119.77(17) . . ?
C42 C43 H43 120.1 . . ?

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 C15 C42 C41 -0.2(2) . . . . ?
N2 C15 C42 C43 179.63(16) . . . . ?
N2 C16 C17 C18 178.88(17) . . . . ?
N2 C16 C34 C35 -179.05(17) . . . . ?
N2 C36 C37 C38 179.4(2) . . . . ?
N2 C36 C41 C40 -178.94(18) . . . . ?
N2 C36 C41 C42 0.4(2) . . . . ?
C1 C2 C3 C4 172.11(18) . . . . ?
C1 C2 C21 C20 -171.94(18) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C2 C21 C20 2.8(3) . . . . ?
C3 C4 C5 C6 -170.38(16) . . . . ?
C3 C4 C5 C20 3.0(3) . . . . ?
C4 C5 C6 C7 -138.77(18) . . . . ?
C4 C5 C6 C22 45.4(2) . . . . ?
C4 C5 C20 C21 -2.8(3) . . . . ?
C5 C6 C7 C8 -174.64(16) . . . . ?
C5 C6 C7 C33 4.9(3) . . . . ?
C5 C6 C22 C23 175.73(16) . . . . ?
C5 C20 C21 C2 0.0(3) . . . . ?
C6 C5 C20 C21 170.44(17) . . . . ?
C6 C7 C8 C9 -2.2(2) . . . . ?
C6 C7 C8 C30 176.34(16) . . . . ?
C6 C7 C33 C32 -175.08(17) . . . . ?
C6 C22 C23 C9 0.6(3) . . . . ?
C6 C22 C23 C24 -177.80(17) . . . . ?
C7 C6 C22 C23 -0.2(3) . . . . ?
C7 C8 C9 C10 -178.02(16) . . . . ?
C7 C8 C9 C23 2.5(2) . . . . ?
C7 C8 C30 C31 0.0(3) . . . . ?
C8 C7 C33 C32 4.5(3) . . . . ?
C8 C9 C10 C11 -176.83(16) . . . . ?
C8 C9 C23 C22 -1.7(2) . . . . ?
C8 C9 C23 C24 176.69(15) . . . . ?
C8 C30 C31 C32 2.2(3) . . . . ?
C9 C8 C30 C31 178.46(16) . . . . ?
C9 C10 C11 C12 179.90(16) . . . . ?
C9 C10 C11 C29 -1.4(3) . . . . ?
C9 C23 C24 C25 -178.62(17) . . . . ?
C9 C23 C24 C29 1.9(2) . . . . ?
C10 C9 C23 C22 178.84(15) . . . . ?
C10 C9 C23 C24 -2.8(2) . . . . ?
C10 C11 C12 C13 48.9(2) . . . . ?
C10 C11 C12 C43 -129.12(19) . . . . ?
C10 C11 C29 C24 0.4(3) . . . . ?
C10 C11 C29 C28 -177.53(16) . . . . ?
C11 C12 C13 C14 -177.68(16) . . . . ?
C11 C12 C43 C42 178.67(16) . . . . ?
C12 C11 C29 C24 179.03(15) . . . . ?
C12 C11 C29 C28 1.1(3) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C12 C43 C42 0.6(3) . . . . ?
C13 C14 C15 N2 -178.14(18) . . . . ?
C13 C14 C15 C42 -0.7(3) . . . . ?
C14 C15 C42 C41 -178.17(17) . . . . ?
C14 C15 C42 C43 1.7(3) . . . . ?
C15 N2 C16 C17 -69.1(2) . . . . ?
C15 N2 C16 C34 110.7(2) . . . . ?
C15 N2 C36 C37 179.7(2) . . . . ?
C15 N2 C36 C41 -0.6(2) . . . . ?
C15 C42 C43 C12 -1.7(3) . . . . ?
C16 N2 C15 C14 -9.0(3) . . . . ?
C16 N2 C15 C42 173.27(17) . . . . ?
C16 N2 C36 C37 7.0(3) . . . . ?
C16 N2 C36 C41 -173.24(18) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C16 C34 C35 C19 0.2(3) . . . . ?
C17 C16 C34 C35 0.8(3) . . . . ?
C17 C18 C19 C35 0.8(3) . . . . ?
C18 C19 C35 C34 -0.9(3) . . . . ?
C20 C5 C6 C7 48.1(3) . . . . ?
C20 C5 C6 C22 -127.73(18) . . . . ?
C21 C2 C3 C4 -2.6(3) . . . . ?
C22 C6 C7 C8 1.0(3) . . . . ?
C22 C6 C7 C33 -179.40(16) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C22 C23 C24 C29 -179.79(16) . . . . ?
C23 C9 C10 C11 2.6(3) . . . . ?
C23 C24 C25 C26 -178.88(17) . . . . ?
C23 C24 C29 C11 -0.6(2) . . . . ?
C23 C24 C29 C28 177.38(16) . . . . ?
C24 C25 C26 C27 1.3(3) . . . . ?
C25 C24 C29 C11 179.85(16) . . . . ?
C25 C24 C29 C28 -2.1(2) . . . . ?
C25 C26 C27 C28 -1.6(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C28 C29 C11 179.81(17) . . . . ?
C27 C28 C29 C24 1.9(3) . . . . ?
C29 C11 C12 C13 -129.71(18) . . . . ?
C29 C11 C12 C43 52.2(2) . . . . ?
C29 C24 C25 C26 0.6(3) . . . . ?
C30 C8 C9 C10 3.5(3) . . . . ?
C30 C8 C9 C23 -175.92(16) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C31 C32 C33 C7 -2.4(3) . . . . ?
C33 C7 C8 C9 178.25(16) . . . . ?
C33 C7 C8 C30 -3.2(2) . . . . ?
C34 C16 C17 C18 -0.9(3) . . . . ?
C36 N2 C15 C14 178.23(18) . . . . ?
C36 N2 C15 C42 0.5(2) . . . . ?
C36 N2 C16 C17 102.4(2) . . . . ?
C36 N2 C16 C34 -77.8(3) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C36 C41 C42 C15 -0.1(2) . . . . ?
C36 C41 C42 C43 -180.0(2) . . . . ?
C37 C36 C41 C40 0.8(3) . . . . ?
C37 C36 C41 C42 -179.83(19) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C38 C39 C40 C41 1.0(3) . . . . ?
C39 C40 C41 C36 -1.1(3) . . . . ?
C39 C40 C41 C42 179.7(2) . . . . ?
C40 C41 C42 C15 179.1(2) . . . . ?
C40 C41 C42 C43 -0.7(4) . . . . ?
C41 C36 C37 C38 -0.3(3) . . . . ?
C41 C42 C43 C12 178.17(19) . . . . ?
C43 C12 C13 C14 0.5(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 -0.447 0.250 249.9 55.9 ?
2 0.000 0.447 0.750 249.9 55.9 ?
3 0.500 0.053 0.250 249.9 55.9 ?
4 0.500 0.947 0.750 249.9 55.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/cyclohexane'
####################################################################### 
# 
# 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_cu_vippn_ww96_run02_195k_moka_
_database_code_depnum_ccdc_archive 'CCDC 2012094'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-25
_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         'C43 H26 N2'
_chemical_formula_sum            'C43 H26 N2'
_chemical_formula_weight         570.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.7177(4)
_cell_length_b                   8.9166(2)
_cell_length_c                   22.1216(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.1280(10)
_cell_angle_gamma                90
_cell_volume                     2866.29(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    195(1)
_cell_measurement_theta_max      72.06
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1636 before and 0.0944 after correction.
The Ratio of minimum to maximum transmission is 0.8758.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43547
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_temperature      195
_diffrn_detector                 'Bruker PHOTON detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4433
_reflns_number_total             5421
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.240
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00082(17)
_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   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.024
_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)+(0.0574P)²+0.8778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1141
_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:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.25751(12) -0.72707(18) 0.41839(8) 0.0530(4) Uani 1 1 d . . . . .
N2 N 0.91320(9) 1.17765(14) 0.40273(6) 0.0331(3) Uani 1 1 d . . . . .
C1 C 0.29045(12) -0.61105(19) 0.41956(8) 0.0406(4) Uani 1 1 d . . . . .
C2 C 0.33549(11) -0.46718(17) 0.41961(7) 0.0359(4) Uani 1 1 d . . . . .
C3 C 0.43054(11) -0.46189(17) 0.43256(8) 0.0358(4) Uani 1 1 d . . . . .
H3 H 0.463908 -0.549363 0.442701 0.043 Uiso 1 1 calc R . . . .
C4 C 0.47594(11) -0.32688(17) 0.43046(7) 0.0347(3) Uani 1 1 d . . . . .
H4 H 0.539825 -0.324524 0.439554 0.042 Uiso 1 1 calc R . . . .
C5 C 0.42790(11) -0.19416(17) 0.41499(7) 0.0316(3) Uani 1 1 d . . . . .
C6 C 0.47865(11) -0.05214(16) 0.40901(7) 0.0313(3) Uani 1 1 d . . . . .
C7 C 0.56689(11) -0.03043(17) 0.44279(8) 0.0351(3) Uani 1 1 d . . . . .
H7 H 0.592781 -0.103931 0.470025 0.042 Uiso 1 1 calc R . . . .
C8 C 0.61512(11) 0.09851(17) 0.43587(8) 0.0347(3) Uani 1 1 d . . . . .
H8 H 0.673286 0.110862 0.458825 0.042 Uiso 1 1 calc R . . . .
C9 C 0.57907(10) 0.21240(16) 0.39508(7) 0.0294(3) Uani 1 1 d . . . . .
C10 C 0.63023(10) 0.35057(16) 0.38914(7) 0.0299(3) Uani 1 1 d . . . . .
C11 C 0.71287(11) 0.38115(17) 0.42848(8) 0.0344(3) Uani 1 1 d . . . . .
H11 H 0.737371 0.308841 0.456735 0.041 Uiso 1 1 calc R . . . .
C12 C 0.75829(11) 0.51473(18) 0.42631(8) 0.0366(4) Uani 1 1 d . . . . .
H12 H 0.812052 0.532446 0.453646 0.044 Uiso 1 1 calc R . . . .
C13 C 0.72464(11) 0.62502(17) 0.38332(8) 0.0332(3) Uani 1 1 d . . . . .
C14 C 0.77249(11) 0.77264(17) 0.38467(8) 0.0339(3) Uani 1 1 d . . . . .
C15 C 0.80172(10) 0.84103(16) 0.44074(7) 0.0318(3) Uani 1 1 d . . . . .
H15 H 0.791051 0.795181 0.476720 0.038 Uiso 1 1 calc R . . . .
C16 C 0.84698(10) 0.97821(16) 0.44300(7) 0.0303(3) Uani 1 1 d . . . . .
C17 C 0.86304(10) 1.04636(16) 0.38831(7) 0.0316(3) Uani 1 1 d . . . . .
C18 C 0.94058(12) 1.28222(16) 0.36038(7) 0.0339(3) Uani 1 1 d . . . . .
C19 C 1.03323(12) 1.31526(18) 0.36296(8) 0.0403(4) Uani 1 1 d . . . . .
H19 H 1.077127 1.267594 0.391401 0.048 Uiso 1 1 calc R . . . .
C20 C 1.05996(14) 1.4200(2) 0.32278(9) 0.0498(5) Uani 1 1 d . . . . .
H20 H 1.121913 1.442870 0.324228 0.060 Uiso 1 1 calc R . . . .
C21 C 0.99453(17) 1.4898(2) 0.28082(9) 0.0585(6) Uani 1 1 d . . . . .
H21 H 1.012485 1.560318 0.254085 0.070 Uiso 1 1 calc R . . . .
C22 C 0.44251(11) 0.05916(17) 0.36898(7) 0.0317(3) Uani 1 1 d . . . . .
H22 H 0.383977 0.045908 0.346655 0.038 Uiso 1 1 calc R . . . .
C23 C 0.49063(10) 0.19195(16) 0.36055(7) 0.0291(3) Uani 1 1 d . . . . .
C24 C 0.59506(10) 0.45996(16) 0.34523(7) 0.0304(3) Uani 1 1 d . . . . .
C25 C 0.64495(11) 0.59448(17) 0.34284(7) 0.0332(3) Uani 1 1 d . . . . .
H25 H 0.623544 0.665111 0.313030 0.040 Uiso 1 1 calc R . . . .
C26 C 0.78935(12) 0.84255(18) 0.33107(8) 0.0382(4) Uani 1 1 d . . . . .
H26 H 0.769688 0.795883 0.293690 0.046 Uiso 1 1 calc R . . . .
C27 C 0.83446(12) 0.97930(18) 0.33171(8) 0.0380(4) Uani 1 1 d . . . . .
H27 H 0.845197 1.024484 0.295617 0.046 Uiso 1 1 calc R . . . .
C28 C 0.88829(10) 1.07311(16) 0.49288(7) 0.0303(3) Uani 1 1 d . . . . .
C29 C 0.89455(11) 1.06627(17) 0.55638(8) 0.0342(3) Uani 1 1 d . . . . .
H29 H 0.867097 0.988171 0.574723 0.041 Uiso 1 1 calc R . . . .
C30 C 0.94226(12) 1.17753(18) 0.59161(8) 0.0379(4) Uani 1 1 d . . . . .
H30 H 0.947253 1.173619 0.634017 0.045 Uiso 1 1 calc R . . . .
C31 C 0.98311(12) 1.29587(17) 0.56430(8) 0.0377(4) Uani 1 1 d . . . . .
H31 H 1.014830 1.369539 0.588901 0.045 Uiso 1 1 calc R . . . .
C32 C 0.97723(11) 1.30542(16) 0.50150(8) 0.0349(4) Uani 1 1 d . . . . .
H32 H 1.004386 1.384346 0.483460 0.042 Uiso 1 1 calc R . . . .
C33 C 0.92960(10) 1.19371(16) 0.46623(7) 0.0307(3) Uani 1 1 d . . . . .
C34 C 0.87515(13) 1.35194(19) 0.31804(8) 0.0426(4) Uani 1 1 d . . . . .
H34 H 0.813121 1.329265 0.316341 0.051 Uiso 1 1 calc R . . . .
C35 C 0.90266(16) 1.4560(2) 0.27809(9) 0.0563(5) Uani 1 1 d . . . . .
H35 H 0.858970 1.503117 0.249341 0.068 Uiso 1 1 calc R . . . .
C36 C 0.50419(11) 0.43679(16) 0.30760(7) 0.0312(3) Uani 1 1 d . . . . .
C37 C 0.46503(12) 0.54432(18) 0.26462(8) 0.0391(4) Uani 1 1 d . . . . .
H37 H 0.499400 0.628255 0.257611 0.047 Uiso 1 1 calc R . . . .
C38 C 0.37746(13) 0.5288(2) 0.23270(8) 0.0441(4) Uani 1 1 d . . . . .
H38 H 0.353019 0.602164 0.204898 0.053 Uiso 1 1 calc R . . . .
C39 C 0.32534(12) 0.4026(2) 0.24216(8) 0.0434(4) Uani 1 1 d . . . . .
H39 H 0.265805 0.391894 0.221060 0.052 Uiso 1 1 calc R . . . .
C40 C 0.36265(12) 0.29462(18) 0.28283(8) 0.0379(4) Uani 1 1 d . . . . .
H40 H 0.327896 0.210067 0.288355 0.045 Uiso 1 1 calc R . . . .
C41 C 0.45204(10) 0.30770(16) 0.31652(7) 0.0309(3) Uani 1 1 d . . . . .
C42 C 0.33173(11) -0.20018(18) 0.40487(8) 0.0384(4) Uani 1 1 d . . . . .
H42 H 0.298238 -0.112026 0.396784 0.046 Uiso 1 1 calc R . . . .
C43 C 0.28538(12) -0.33506(19) 0.40667(8) 0.0416(4) Uani 1 1 d . . . . .
H43 H 0.221407 -0.337456 0.399311 0.050 Uiso 1 1 calc R . . . .


_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 1.141(2) . ?
N2 C17 1.3937(19) . ?
N2 C18 1.4245(19) . ?
N2 C33 1.394(2) . ?
C1 C2 1.444(2) . ?
C2 C3 1.384(2) . ?
C2 C43 1.395(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(2) . ?
C5 C6 1.487(2) . ?
C5 C42 1.398(2) . ?
C6 C7 1.405(2) . ?
C6 C22 1.379(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.405(2) . ?
C9 C10 1.461(2) . ?
C9 C23 1.413(2) . ?
C10 C11 1.405(2) . ?
C10 C24 1.415(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(2) . ?
C13 C14 1.491(2) . ?
C13 C25 1.385(2) . ?
C14 C15 1.388(2) . ?
C14 C26 1.396(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(2) . ?
C16 C17 1.407(2) . ?
C16 C28 1.446(2) . ?
C17 C27 1.391(2) . ?
C18 C19 1.387(2) . ?
C18 C34 1.380(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9300 . ?
C21 C35 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.407(2) . ?
C23 C41 1.470(2) . ?
C24 C25 1.412(2) . ?
C24 C36 1.473(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.387(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(2) . ?
C28 C33 1.410(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.398(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.408(2) . ?
C36 C41 1.414(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.372(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.410(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.386(2) . ?
C43 H43 0.9300 . ?

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
C17 N2 C18 126.45(13) . . ?
C17 N2 C33 108.51(12) . . ?
C33 N2 C18 125.00(13) . . ?
N1 C1 C2 177.3(2) . . ?
C3 C2 C1 118.65(15) . . ?
C3 C2 C43 119.86(14) . . ?
C43 C2 C1 121.49(15) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.09(15) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.28(15) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 120.18(14) . . ?
C4 C5 C42 117.91(14) . . ?
C42 C5 C6 121.90(14) . . ?
C7 C6 C5 120.33(14) . . ?
C22 C6 C5 121.46(14) . . ?
C22 C6 C7 118.17(14) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.45(15) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.85(15) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 121.32(14) . . ?
C8 C9 C23 118.40(13) . . ?
C23 C9 C10 120.27(13) . . ?
C11 C10 C9 121.05(14) . . ?
C11 C10 C24 118.53(13) . . ?
C24 C10 C9 120.36(13) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.73(15) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.76(15) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.38(14) . . ?
C25 C13 C12 118.18(14) . . ?
C25 C13 C14 122.37(14) . . ?
C15 C14 C13 118.97(15) . . ?
C15 C14 C26 119.41(14) . . ?
C26 C14 C13 121.61(15) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.84(15) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 119.62(14) . . ?
C15 C16 C28 133.12(15) . . ?
C17 C16 C28 107.20(13) . . ?
N2 C17 C16 108.73(13) . . ?
C27 C17 N2 129.84(15) . . ?
C27 C17 C16 121.35(14) . . ?
C19 C18 N2 119.39(15) . . ?
C34 C18 N2 120.10(15) . . ?
C34 C18 C19 120.50(15) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.53(17) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.81(18) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C35 120.52(17) . . ?
C35 C21 H21 119.7 . . ?
C6 C22 H22 118.7 . . ?
C6 C22 C23 122.65(14) . . ?
C23 C22 H22 118.7 . . ?
C9 C23 C41 119.58(13) . . ?
C22 C23 C9 118.48(14) . . ?
C22 C23 C41 121.93(14) . . ?
C10 C24 C36 119.43(13) . . ?
C25 C24 C10 118.39(14) . . ?
C25 C24 C36 121.93(14) . . ?
C13 C25 C24 122.34(15) . . ?
C13 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C14 C26 H26 118.9 . . ?
C27 C26 C14 122.21(16) . . ?
C27 C26 H26 118.9 . . ?
C17 C27 H27 121.2 . . ?
C26 C27 C17 117.57(15) . . ?
C26 C27 H27 121.2 . . ?
C29 C28 C16 134.09(14) . . ?
C29 C28 C33 119.39(14) . . ?
C33 C28 C16 106.52(13) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.88(15) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.85(15) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.24(15) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.89(14) . . ?
C33 C32 H32 121.1 . . ?
N2 C33 C28 109.01(13) . . ?
C32 C33 N2 129.24(14) . . ?
C32 C33 C28 121.75(15) . . ?
C18 C34 H34 120.3 . . ?
C18 C34 C35 119.44(18) . . ?
C35 C34 H34 120.3 . . ?
C21 C35 C34 120.19(19) . . ?
C21 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C24 121.58(14) . . ?
C37 C36 C41 118.38(14) . . ?
C41 C36 C24 119.95(14) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.91(15) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.77(16) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.46(16) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.10(15) . . ?
C41 C40 H40 118.9 . . ?
C36 C41 C23 120.17(14) . . ?
C40 C41 C23 121.47(14) . . ?
C40 C41 C36 118.35(14) . . ?
C5 C42 H42 119.4 . . ?
C43 C42 C5 121.25(15) . . ?
C43 C42 H42 119.4 . . ?
C2 C43 H43 120.3 . . ?
C42 C43 C2 119.46(15) . . ?
C42 C43 H43 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C17 C27 C26 176.36(16) . . . . ?
N2 C18 C19 C20 -178.36(15) . . . . ?
N2 C18 C34 C35 178.50(16) . . . . ?
C1 C2 C3 C4 177.28(16) . . . . ?
C1 C2 C43 C42 -177.47(17) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C2 C43 C42 2.2(3) . . . . ?
C3 C4 C5 C6 -175.91(15) . . . . ?
C3 C4 C5 C42 3.5(2) . . . . ?
C4 C5 C6 C7 -28.2(2) . . . . ?
C4 C5 C6 C22 149.53(16) . . . . ?
C4 C5 C42 C43 -3.6(3) . . . . ?
C5 C6 C7 C8 177.87(15) . . . . ?
C5 C6 C22 C23 -177.31(14) . . . . ?
C5 C42 C43 C2 0.9(3) . . . . ?
C6 C5 C42 C43 175.71(16) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C6 C22 C23 C9 -0.7(2) . . . . ?
C6 C22 C23 C41 178.39(14) . . . . ?
C7 C6 C22 C23 0.4(2) . . . . ?
C7 C8 C9 C10 178.61(15) . . . . ?
C7 C8 C9 C23 0.0(2) . . . . ?
C8 C9 C10 C11 -6.7(2) . . . . ?
C8 C9 C10 C24 176.29(14) . . . . ?
C8 C9 C23 C22 0.5(2) . . . . ?
C8 C9 C23 C41 -178.64(14) . . . . ?
C9 C10 C11 C12 -175.36(15) . . . . ?
C9 C10 C24 C25 177.40(14) . . . . ?
C9 C10 C24 C36 3.0(2) . . . . ?
C9 C23 C41 C36 1.7(2) . . . . ?
C9 C23 C41 C40 -177.52(14) . . . . ?
C10 C9 C23 C22 -178.12(13) . . . . ?
C10 C9 C23 C41 2.7(2) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C10 C24 C25 C13 -2.6(2) . . . . ?
C10 C24 C36 C37 178.08(15) . . . . ?
C10 C24 C36 C41 1.4(2) . . . . ?
C11 C10 C24 C25 0.3(2) . . . . ?
C11 C10 C24 C36 -174.10(14) . . . . ?
C11 C12 C13 C14 176.27(15) . . . . ?
C11 C12 C13 C25 -0.7(2) . . . . ?
C12 C13 C14 C15 -42.6(2) . . . . ?
C12 C13 C14 C26 136.74(17) . . . . ?
C12 C13 C25 C24 2.7(2) . . . . ?
C13 C14 C15 C16 179.59(14) . . . . ?
C13 C14 C26 C27 -179.46(16) . . . . ?
C14 C13 C25 C24 -174.10(15) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C14 C15 C16 C28 -177.11(15) . . . . ?
C14 C26 C27 C17 0.0(3) . . . . ?
C15 C14 C26 C27 -0.2(3) . . . . ?
C15 C16 C17 N2 -176.96(13) . . . . ?
C15 C16 C17 C27 0.0(2) . . . . ?
C15 C16 C28 C29 -3.4(3) . . . . ?
C15 C16 C28 C33 175.91(16) . . . . ?
C16 C17 C27 C26 0.1(2) . . . . ?
C16 C28 C29 C30 178.52(16) . . . . ?
C16 C28 C33 N2 1.40(16) . . . . ?
C16 C28 C33 C32 -178.83(14) . . . . ?
C17 N2 C18 C19 -122.61(17) . . . . ?
C17 N2 C18 C34 58.6(2) . . . . ?
C17 N2 C33 C28 -1.01(17) . . . . ?
C17 N2 C33 C32 179.24(15) . . . . ?
C17 C16 C28 C29 179.38(16) . . . . ?
C17 C16 C28 C33 -1.27(16) . . . . ?
C18 N2 C17 C16 -177.53(14) . . . . ?
C18 N2 C17 C27 5.8(3) . . . . ?
C18 N2 C33 C28 176.75(14) . . . . ?
C18 N2 C33 C32 -3.0(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C18 C34 C35 C21 -0.2(3) . . . . ?
C19 C18 C34 C35 -0.2(3) . . . . ?
C19 C20 C21 C35 -0.4(3) . . . . ?
C20 C21 C35 C34 0.5(3) . . . . ?
C22 C6 C7 C8 0.1(2) . . . . ?
C22 C23 C41 C36 -177.40(14) . . . . ?
C22 C23 C41 C40 3.4(2) . . . . ?
C23 C9 C10 C11 171.91(14) . . . . ?
C23 C9 C10 C24 -5.1(2) . . . . ?
C24 C10 C11 C12 1.7(2) . . . . ?
C24 C36 C37 C38 -174.97(16) . . . . ?
C24 C36 C41 C23 -3.8(2) . . . . ?
C24 C36 C41 C40 175.46(14) . . . . ?
C25 C13 C14 C15 134.24(17) . . . . ?
C25 C13 C14 C26 -46.5(2) . . . . ?
C25 C24 C36 C37 3.9(2) . . . . ?
C25 C24 C36 C41 -172.75(14) . . . . ?
C26 C14 C15 C16 0.3(2) . . . . ?
C28 C16 C17 N2 0.67(17) . . . . ?
C28 C16 C17 C27 177.67(14) . . . . ?
C28 C29 C30 C31 0.5(2) . . . . ?
C29 C28 C33 N2 -179.13(13) . . . . ?
C29 C28 C33 C32 0.6(2) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C30 C31 C32 C33 -0.1(2) . . . . ?
C31 C32 C33 N2 179.52(15) . . . . ?
C31 C32 C33 C28 -0.2(2) . . . . ?
C33 N2 C17 C16 0.19(17) . . . . ?
C33 N2 C17 C27 -176.46(16) . . . . ?
C33 N2 C18 C19 60.0(2) . . . . ?
C33 N2 C18 C34 -118.71(18) . . . . ?
C33 C28 C29 C30 -0.8(2) . . . . ?
C34 C18 C19 C20 0.4(3) . . . . ?
C36 C24 C25 C13 171.69(14) . . . . ?
C36 C37 C38 C39 -0.7(3) . . . . ?
C37 C36 C41 C23 179.44(14) . . . . ?
C37 C36 C41 C40 -1.3(2) . . . . ?
C37 C38 C39 C40 -0.7(3) . . . . ?
C38 C39 C40 C41 1.1(3) . . . . ?
C39 C40 C41 C23 179.17(16) . . . . ?
C39 C40 C41 C36 -0.1(2) . . . . ?
C41 C36 C37 C38 1.7(2) . . . . ?
C42 C5 C6 C7 152.51(16) . . . . ?
C42 C5 C6 C22 -29.8(2) . . . . ?
C43 C2 C3 C4 -2.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methanol'
