# 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_VV09_7
_database_code_depnum_ccdc_archive 'CCDC 2503424'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 N6'
_chemical_formula_sum            'C42 H32 N6'
_chemical_formula_weight         620.73

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8549(2)
_cell_length_b                   10.7418(3)
_cell_length_c                   10.7423(3)
_cell_angle_alpha                115.368(3)
_cell_angle_beta                 96.457(2)
_cell_angle_gamma                107.753(3)
_cell_volume                     748.22(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    8993
_cell_measurement_theta_min      4.8180
_cell_measurement_theta_max      78.4620

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             326
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.122a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.711
_oxdiff_exptl_absorpt_empirical_full_max 1.692
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14049
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.749
_diffrn_reflns_theta_max         78.512
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3047
_reflns_number_gt                2729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro system (CCD 44.122a 64-bit (release 14-09-2025))'
_computing_cell_refinement       'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+0.1959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3047
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.58647(15) 0.30492(12) 0.69052(11) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.48446(19) 0.27492(15) 0.45887(14) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.57570(15) 0.25133(12) 0.78564(12) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.64931(19) 0.39215(16) 0.48594(14) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.745324 0.438346 0.572802 0.030 Uiso 1 1 calc R U . . .
N3 N 0.31861(16) 0.08607(13) 0.51725(12) 0.0252(3) Uani 1 1 d . . . . .
C3 C 0.6733(2) 0.44135(16) 0.38635(15) 0.0272(3) Uani 1 1 d . . . . .
H3 H 0.785601 0.521143 0.405477 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5339(2) 0.37456(16) 0.25896(15) 0.0282(3) Uani 1 1 d . . . . .
H4 H 0.551767 0.407058 0.190149 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3686(2) 0.26020(16) 0.23272(14) 0.0287(3) Uani 1 1 d . . . . .
H5 H 0.272184 0.215455 0.146426 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3435(2) 0.21077(15) 0.33221(14) 0.0253(3) Uani 1 1 d . . . . .
H6 H 0.229587 0.132793 0.313782 0.030 Uiso 1 1 calc R U . . .
C7 C 0.45962(18) 0.21705(15) 0.56230(14) 0.0220(3) Uani 1 1 d . . . . .
C8 C 0.43509(18) 0.11730(15) 0.75404(14) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.30470(19) 0.03632(15) 0.61628(14) 0.0227(3) Uani 1 1 d . . . . .
C10 C 0.70728(17) 0.35287(14) 0.92464(13) 0.0212(3) Uani 1 1 d . . . . .
C11 C 0.72522(18) 0.50109(15) 0.99001(14) 0.0221(3) Uani 1 1 d . . . . .
H11 H 0.640825 0.528952 0.947956 0.027 Uiso 1 1 calc R U . . .
C12 C 0.86538(18) 0.60918(15) 1.11635(13) 0.0222(3) Uani 1 1 d . . . . .
C13 C 0.96090(18) 0.55845(15) 1.18930(13) 0.0233(3) Uani 1 1 d . . . . .
H13 H 1.037746 0.625526 1.285118 0.028 Uiso 1 1 calc R U . . .
C14 C 0.94408(18) 0.41099(15) 1.12262(14) 0.0235(3) Uani 1 1 d . . . . .
H14 H 1.010758 0.378732 1.173560 0.028 Uiso 1 1 calc R U . . .
C15 C 0.83144(18) 0.30857(14) 0.98228(14) 0.0223(3) Uani 1 1 d . . . . .
C16 C 0.41680(19) 0.06427(15) 0.85251(15) 0.0247(3) Uani 1 1 d . . . . .
H16 H 0.503490 0.119320 0.945222 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1565(2) -0.09651(15) 0.58194(15) 0.0266(3) Uani 1 1 d . . . . .
H17 H 0.065980 -0.150799 0.491032 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1405(2) -0.14949(15) 0.67866(15) 0.0273(3) Uani 1 1 d . . . . .
H18 H 0.040646 -0.240532 0.653473 0.033 Uiso 1 1 calc R U . . .
C19 C 0.27108(19) -0.06913(16) 0.81320(15) 0.0263(3) Uani 1 1 d . . . . .
H19 H 0.259835 -0.106532 0.878892 0.032 Uiso 1 1 calc R U . . .
C20 C 0.9387(2) 0.77253(15) 1.15566(15) 0.0264(3) Uani 1 1 d . . . . .
H20A H 0.964995 0.834729 1.260722 0.032 Uiso 1 1 calc R U . . .
H20B H 0.841348 0.791244 1.108059 0.032 Uiso 1 1 calc R U . . .
C21 C 0.87758(19) 0.17785(15) 0.88959(15) 0.0267(3) Uani 1 1 d . . . . .
H21A H 0.771921 0.107102 0.801874 0.032 Uiso 1 1 calc R U . . .
H21B H 0.893088 0.124301 0.942736 0.032 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 C7 1.3360(17) . ?
N1 N2 1.3699(14) . ?
C1 C6 1.3945(18) . ?
C1 C2 1.3980(19) . ?
C1 C7 1.4918(17) . ?
N2 C8 1.3911(17) . ?
N2 C10 1.4343(16) . ?
C2 C3 1.3886(18) . ?
C2 H2 0.9500 . ?
N3 C7 1.3365(18) . ?
N3 C9 1.3809(17) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3903(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C16 1.4016(18) . ?
C8 C9 1.4172(19) . ?
C9 C17 1.4022(19) . ?
C10 C11 1.3896(19) . ?
C10 C15 1.4002(18) . ?
C11 C12 1.3915(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3990(18) . ?
C12 C20 1.5109(18) . ?
C13 C14 1.3851(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.3969(19) . ?
C14 H14 0.9500 . ?
C15 C21 1.5126(18) . ?
C16 C19 1.3836(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3827(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.5857(19) 2_767 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 N2 116.07(11) . . ?
C6 C1 C2 119.02(12) . . ?
C6 C1 C7 120.12(12) . . ?
C2 C1 C7 120.85(12) . . ?
N1 N2 C8 122.17(11) . . ?
N1 N2 C10 114.22(10) . . ?
C8 N2 C10 123.22(10) . . ?
C3 C2 C1 120.26(13) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C7 N3 C9 115.27(11) . . ?
C2 C3 C4 120.36(13) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.66(12) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.25(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.42(13) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
N1 C7 N3 128.03(12) . . ?
N1 C7 C1 114.22(11) . . ?
N3 C7 C1 117.74(12) . . ?
N2 C8 C16 122.94(12) . . ?
N2 C8 C9 116.55(11) . . ?
C16 C8 C9 120.49(12) . . ?
N3 C9 C17 119.74(12) . . ?
N3 C9 C8 121.81(12) . . ?
C17 C9 C8 118.44(12) . . ?
C11 C10 C15 121.08(12) . . ?
C11 C10 N2 117.82(11) . . ?
C15 C10 N2 120.47(12) . . ?
C10 C11 C12 120.76(12) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 117.20(12) . . ?
C11 C12 C20 120.94(12) . . ?
C13 C12 C20 120.60(12) . . ?
C14 C13 C12 120.38(12) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.59(12) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 116.17(12) . . ?
C14 C15 C21 119.93(12) . . ?
C10 C15 C21 122.20(12) . . ?
C19 C16 C8 119.27(12) . . ?
C19 C16 H16 120.4 . . ?
C8 C16 H16 120.4 . . ?
C18 C17 C9 120.86(13) . . ?
C18 C17 H17 119.6 . . ?
C9 C17 H17 119.6 . . ?
C17 C18 C19 119.90(12) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C16 C19 C18 121.01(12) . . ?
C16 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C12 C20 C21 112.77(11) . 2_767 ?
C12 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 2_767 . ?
C12 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 2_767 . ?
H20A C20 H20B 107.8 . . ?
C15 C21 C20 112.92(11) . 2_767 ?
C15 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 2_767 . ?
C15 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 2_767 . ?
H21A C21 H21B 107.8 . . ?

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
C7 N1 N2 C8 -3.43(18) . . . . ?
C7 N1 N2 C10 -176.51(10) . . . . ?
C6 C1 C2 C3 -1.4(2) . . . . ?
C7 C1 C2 C3 177.68(12) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C2 C3 C4 C5 1.3(2) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C2 C1 C6 C5 1.6(2) . . . . ?
C7 C1 C6 C5 -177.46(12) . . . . ?
N2 N1 C7 N3 3.0(2) . . . . ?
N2 N1 C7 C1 -176.05(10) . . . . ?
C9 N3 C7 N1 -0.5(2) . . . . ?
C9 N3 C7 C1 178.62(10) . . . . ?
C6 C1 C7 N1 -167.63(12) . . . . ?
C2 C1 C7 N1 13.29(18) . . . . ?
C6 C1 C7 N3 13.17(19) . . . . ?
C2 C1 C7 N3 -165.91(12) . . . . ?
N1 N2 C8 C16 -176.90(11) . . . . ?
C10 N2 C8 C16 -4.4(2) . . . . ?
N1 N2 C8 C9 1.41(19) . . . . ?
C10 N2 C8 C9 173.87(11) . . . . ?
C7 N3 C9 C17 177.09(12) . . . . ?
C7 N3 C9 C8 -1.84(19) . . . . ?
N2 C8 C9 N3 1.35(19) . . . . ?
C16 C8 C9 N3 179.70(12) . . . . ?
N2 C8 C9 C17 -177.60(12) . . . . ?
C16 C8 C9 C17 0.8(2) . . . . ?
N1 N2 C10 C11 47.20(16) . . . . ?
C8 N2 C10 C11 -125.80(13) . . . . ?
N1 N2 C10 C15 -123.81(13) . . . . ?
C8 N2 C10 C15 63.19(17) . . . . ?
C15 C10 C11 C12 -1.22(19) . . . . ?
N2 C10 C11 C12 -172.17(11) . . . . ?
C10 C11 C12 C13 -12.75(18) . . . . ?
C10 C11 C12 C20 154.47(12) . . . . ?
C11 C12 C13 C14 13.60(18) . . . . ?
C20 C12 C13 C14 -153.66(12) . . . . ?
C12 C13 C14 C15 -0.49(19) . . . . ?
C13 C14 C15 C10 -13.27(18) . . . . ?
C13 C14 C15 C21 152.21(12) . . . . ?
C11 C10 C15 C14 14.11(18) . . . . ?
N2 C10 C15 C14 -175.18(10) . . . . ?
C11 C10 C15 C21 -151.01(12) . . . . ?
N2 C10 C15 C21 19.70(18) . . . . ?
N2 C8 C16 C19 178.99(12) . . . . ?
C9 C8 C16 C19 0.7(2) . . . . ?
N3 C9 C17 C18 179.35(12) . . . . ?
C8 C9 C17 C18 -1.7(2) . . . . ?
C9 C17 C18 C19 1.1(2) . . . . ?
C8 C16 C19 C18 -1.4(2) . . . . ?
C17 C18 C19 C16 0.5(2) . . . . ?
C11 C12 C20 C21 -96.29(14) . . . 2_767 ?
C13 C12 C20 C21 70.50(15) . . . 2_767 ?
C14 C15 C21 C20 -69.42(15) . . . 2_767 ?
C10 C15 C21 C20 95.16(15) . . . 2_767 ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.064



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: mixture of toluene and ethanol'
_exptl_crystal_preparation       'Magnetic properties'
