# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aks76
_database_code_depnum_ccdc_archive 'CCDC 2488778'
loop_
_audit_author_name
_audit_author_address
'M Bhanuchandra'
;Central University of Rajasthan
India
;
_audit_update_record             
;
2025-09-17 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;
_audit_creation_date             2025-09-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H28 N4'
_chemical_formula_sum            'C36 H28 N4'
_chemical_formula_weight         516.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
_chemical_oxdiff_usercomment     BHANUCHANDRA
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                   21.151(4)
_cell_length_b                   11.6110(18)
_cell_length_c                   11.946(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.710(18)
_cell_angle_gamma                90
_cell_volume                     2824.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9257
_cell_measurement_theta_min      2.8536
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.1947
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5608
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.859
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00   79.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5441  179.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   60.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5441  -19.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   35.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5441  -37.0000 -150.0000 71
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0330471000
_diffrn_orient_matrix_UB_12      0.0058259000
_diffrn_orient_matrix_UB_13      -0.0339860000
_diffrn_orient_matrix_UB_21      -0.0100638000
_diffrn_orient_matrix_UB_22      -0.0409249000
_diffrn_orient_matrix_UB_23      0.0356151000
_diffrn_orient_matrix_UB_31      -0.0047327000
_diffrn_orient_matrix_UB_32      0.0448460000
_diffrn_orient_matrix_UB_33      0.0373025000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1004
_reflns_number_total             2882
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00189(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      0.868
_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)+(0.0025P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18)
;
_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 0.41582(14) 0.1751(2) 0.1754(2) 0.0489(8) Uani 1 1 d . . . . .
N2 N 0.40668(16) 0.1584(3) 0.0614(3) 0.0663(10) Uani 1 1 d . . . . .
C1 C 0.46446(15) -0.0224(3) 0.2421(3) 0.0432(9) Uani 1 1 d . . . . .
C2 C 0.41548(16) -0.0973(3) 0.2058(3) 0.0389(9) Uani 1 1 d . . . . .
C3 C 0.42770(16) -0.2125(3) 0.1615(3) 0.0427(9) Uani 1 1 d . . . . .
C4 C 0.45740(18) -0.2211(3) 0.0720(3) 0.0546(11) Uani 1 1 d . . . . .
H4 H 0.4725 -0.1551 0.0434 0.065 Uiso 1 1 calc R U . . .
C5 C 0.46485(19) -0.3282(4) 0.0246(3) 0.0652(12) Uani 1 1 d . . . . .
H5 H 0.4844 -0.3331 -0.0362 0.078 Uiso 1 1 calc R U . . .
C6 C 0.44365(19) -0.4262(3) 0.0669(3) 0.0650(12) Uani 1 1 d . . . . .
H6 H 0.4485 -0.4976 0.0350 0.078 Uiso 1 1 calc R U . . .
C7 C 0.41535(19) -0.4177(3) 0.1567(3) 0.0631(11) Uani 1 1 d . . . . .
H7 H 0.4019 -0.4842 0.1871 0.076 Uiso 1 1 calc R U . . .
C8 C 0.40644(17) -0.3122(3) 0.2029(3) 0.0554(11) Uani 1 1 d . . . . .
H8 H 0.3859 -0.3081 0.2625 0.066 Uiso 1 1 calc R U . . .
C9 C 0.34673(17) -0.0681(3) 0.1970(3) 0.0426(9) Uani 1 1 d . . . . .
C10 C 0.29659(19) -0.1070(3) 0.1055(3) 0.0679(13) Uani 1 1 d . . . . .
H10 H 0.3067 -0.1535 0.0494 0.082 Uiso 1 1 calc R U . . .
C11 C 0.2318(2) -0.0790(4) 0.0946(4) 0.0814(14) Uani 1 1 d . . . . .
H11 H 0.1992 -0.1050 0.0306 0.098 Uiso 1 1 calc R U . . .
C12 C 0.2154(2) -0.0133(4) 0.1772(4) 0.0763(13) Uani 1 1 d . . . . .
H12 H 0.1717 0.0055 0.1699 0.092 Uiso 1 1 calc R U . . .
C13 C 0.2635(2) 0.0245(4) 0.2704(4) 0.0745(13) Uani 1 1 d . . . . .
H13 H 0.2528 0.0697 0.3269 0.089 Uiso 1 1 calc R U . . .
C14 C 0.32870(19) -0.0047(3) 0.2811(3) 0.0596(11) Uani 1 1 d . . . . .
H14 H 0.3609 0.0192 0.3465 0.072 Uiso 1 1 calc R U . . .
C15 C 0.46455(15) 0.1090(3) 0.2575(3) 0.0442(9) Uani 1 1 d . . . . .
H15 H 0.4651 0.1292 0.3374 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3740(2) 0.2525(3) 0.1971(4) 0.0648(12) Uani 1 1 d . . . . .
H16 H 0.3718 0.2774 0.2700 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3354(2) 0.2878(4) 0.0933(4) 0.0811(15) Uani 1 1 d . . . . .
H17 H 0.3017 0.3417 0.0799 0.097 Uiso 1 1 calc R U . . .
C18 C 0.3567(2) 0.2270(4) 0.0118(4) 0.0753(14) Uani 1 1 d . . . . .
H18 H 0.3384 0.2331 -0.0681 0.090 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 N2 1.336(3) . ?
N1 C15 1.438(4) . ?
N1 C16 1.335(4) . ?
N2 C18 1.328(4) . ?
C1 C1 1.464(6) 2_655 ?
C1 C2 1.332(4) . ?
C1 C15 1.536(4) . ?
C2 C3 1.486(4) . ?
C2 C9 1.469(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.382(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(4) . ?
C9 C14 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.365(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(5) . ?
C14 H14 0.9300 . ?
C15 C15 1.558(6) 2_655 ?
C15 H15 0.9800 . ?
C16 H16 0.9300 . ?
C16 C17 1.350(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(5) . ?
C18 H18 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
N2 N1 C15 119.8(3) . . ?
C16 N1 N2 112.0(3) . . ?
C16 N1 C15 128.1(3) . . ?
C18 N2 N1 104.2(3) . . ?
C1 C1 C15 90.96(16) 2_655 . ?
C2 C1 C1 136.3(2) . 2_655 ?
C2 C1 C15 131.5(3) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 C9 122.7(3) . . ?
C9 C2 C3 116.5(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 C8 118.4(3) . . ?
C8 C3 C2 121.4(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C2 121.1(3) . . ?
C10 C9 C14 116.6(3) . . ?
C14 C9 C2 122.3(3) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(4) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 121.7(4) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
N1 C15 C1 118.1(3) . . ?
N1 C15 C15 117.1(3) . 2_655 ?
N1 C15 H15 110.7 . . ?
C1 C15 C15 87.49(16) . 2_655 ?
C1 C15 H15 110.7 . . ?
C15 C15 H15 110.7 2_655 . ?
N1 C16 H16 126.5 . . ?
N1 C16 C17 107.0(4) . . ?
C17 C16 H16 126.5 . . ?
C16 C17 H17 127.4 . . ?
C16 C17 C18 105.3(4) . . ?
C18 C17 H17 127.4 . . ?
N2 C18 C17 111.4(4) . . ?
N2 C18 H18 124.3 . . ?
C17 C18 H18 124.3 . . ?

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
N1 N2 C18 C17 1.2(5) . . . . ?
N1 C16 C17 C18 0.4(5) . . . . ?
N2 N1 C15 C1 -49.7(4) . . . . ?
N2 N1 C15 C15 52.9(4) . . . 2_655 ?
N2 N1 C16 C17 0.4(5) . . . . ?
C1 C1 C2 C3 -4.0(7) 2_655 . . . ?
C1 C1 C2 C9 -178.2(4) 2_655 . . . ?
C1 C1 C15 N1 133.0(3) 2_655 . . . ?
C1 C1 C15 C15 13.4(3) 2_655 . . 2_655 ?
C1 C2 C3 C4 -54.6(5) . . . . ?
C1 C2 C3 C8 129.3(4) . . . . ?
C1 C2 C9 C10 140.7(4) . . . . ?
C1 C2 C9 C14 -41.9(5) . . . . ?
C2 C1 C15 N1 -35.7(5) . . . . ?
C2 C1 C15 C15 -155.3(4) . . . 2_655 ?
C2 C3 C4 C5 -175.5(3) . . . . ?
C2 C3 C8 C7 176.8(3) . . . . ?
C2 C9 C10 C11 -178.9(4) . . . . ?
C2 C9 C14 C13 178.6(4) . . . . ?
C3 C2 C9 C10 -33.7(5) . . . . ?
C3 C2 C9 C14 143.8(3) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C3 C8 C7 0.6(5) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 C8 1.6(6) . . . . ?
C6 C7 C8 C3 -1.8(6) . . . . ?
C8 C3 C4 C5 0.7(5) . . . . ?
C9 C2 C3 C4 119.9(4) . . . . ?
C9 C2 C3 C8 -56.2(4) . . . . ?
C9 C10 C11 C12 -1.7(7) . . . . ?
C10 C9 C14 C13 -3.8(6) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 C9 2.4(6) . . . . ?
C14 C9 C10 C11 3.4(6) . . . . ?
C15 N1 N2 C18 176.6(3) . . . . ?
C15 N1 C16 C17 -176.9(3) . . . . ?
C15 C1 C2 C3 159.5(3) . . . . ?
C15 C1 C2 C9 -14.6(6) . . . . ?
C16 N1 N2 C18 -1.0(4) . . . . ?
C16 N1 C15 C1 127.4(4) . . . . ?
C16 N1 C15 C15 -130.1(4) . . . 2_655 ?
C16 C17 C18 N2 -1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
