# 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_f1_a
_database_code_depnum_ccdc_archive 'CCDC 2351276'
loop_
_audit_author_name
_audit_author_address
'Rajeswara Rao M'
;Dept of Chemistry, IIT dharwad 
India
;
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.09(C33 H24 N2)'
_chemical_formula_sum            'C33 H24 N2'
_chemical_formula_weight         448.54
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1336(19)
_cell_length_b                   9.519(2)
_cell_length_c                   14.327(4)
_cell_angle_alpha                95.237(10)
_cell_angle_beta                 91.455(10)
_cell_angle_gamma                111.440(8)
_cell_volume                     1152.3(4)
_cell_formula_units_Z            23
_cell_measurement_reflns_used    1292
_cell_measurement_temperature    139(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.7987.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    14.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5428
_exptl_crystal_preparation       'GROW IN DCM'
_exptl_crystal_recrystallization_method 'GROW IN DCM'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.2545
_diffrn_reflns_Laue_measured_fraction_full 0.306
_diffrn_reflns_Laue_measured_fraction_max 0.242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1546
_diffrn_reflns_point_group_measured_fraction_full 0.306
_diffrn_reflns_point_group_measured_fraction_max 0.242
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.192
_diffrn_reflns_theta_min         2.647
_diffrn_ambient_temperature      139.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.306
_diffrn_measured_fraction_theta_max 0.242
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                465
_reflns_number_total             1515
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2309
_refine_ls_R_factor_gt           0.1212
_refine_ls_restrained_S_all      0.920
_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)+(0.1395P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.3684
_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:
 C004(H004), C006(H006), C007(H007), C009(H009), C00A(H00A), C00B(H00B),
 C00D(H00D), C00E(H00E), C00G(H00G), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N001 N 0.0386(12) 0.2417(9) 0.4703(13) 0.039(2) Uiso 1 1 d . . . . .
N002 N 0.6977(10) 0.5271(8) 0.0487(10) 0.030(2) Uiso 1 1 d . . . . .
C003 C 0.1032(14) 0.2375(12) 0.5545(15) 0.036(3) Uiso 1 1 d . . . . .
C004 C -0.2327(12) 0.1914(10) 0.5247(12) 0.028(2) Uiso 1 1 d . . . . .
H004 H -0.2031 0.1623 0.5818 0.034 Uiso 1 1 calc R . . . .
C005 C -0.1216(14) 0.2419(12) 0.4589(15) 0.038(3) Uiso 1 1 d . . . . .
C006 C -0.1610(13) 0.2878(11) 0.3706(14) 0.033(3) Uiso 1 1 d . . . . .
H006 H -0.0868 0.3215 0.3244 0.040 Uiso 1 1 calc R . . . .
C007 C 0.1932(13) 0.1408(11) 0.5624(15) 0.035(3) Uiso 1 1 d . . . . .
H007 H 0.2078 0.0836 0.5080 0.042 Uiso 1 1 calc R . . . .
C008 C 0.1484(12) 0.2837(10) 0.3920(12) 0.023(2) Uiso 1 1 d . . . . .
C009 C 0.0927(13) 0.3237(12) 0.6372(14) 0.033(3) Uiso 1 1 d . . . . .
H009 H 0.0426 0.3949 0.6341 0.039 Uiso 1 1 calc R . . . .
C00A C 0.2305(15) 0.2144(12) 0.2464(16) 0.041(3) Uiso 1 1 d . . . . .
H00A H 0.2201 0.1416 0.1942 0.049 Uiso 1 1 calc R . . . .
C00B C -0.3838(12) 0.1828(10) 0.5088(13) 0.028(2) Uiso 1 1 d . . . . .
H00B H -0.4594 0.1463 0.5538 0.034 Uiso 1 1 calc R . . . .
C00C C 0.3505(15) 0.3548(12) 0.2502(16) 0.042(3) Uiso 1 1 d . . . . .
C00D C 0.2577(14) 0.1319(12) 0.6488(16) 0.038(3) Uiso 1 1 d . . . . .
H00D H 0.3133 0.0653 0.6525 0.046 Uiso 1 1 calc R . . . .
C00E C 0.1263(13) 0.1765(11) 0.3150(12) 0.029(2) Uiso 1 1 d . . . . .
H00E H 0.0420 0.0806 0.3102 0.035 Uiso 1 1 calc R . . . .
C00F C 0.6035(13) 0.3893(11) 0.0310(13) 0.031(2) Uiso 1 1 d . . . . .
C00G C 0.1563(13) 0.3064(12) 0.7269(14) 0.037(3) Uiso 1 1 d . . . . .
H00G H 0.1376 0.3567 0.7831 0.044 Uiso 1 1 calc R . . . .
C00H C 0.8203(13) 0.5877(11) -0.0038(13) 0.032(2) Uiso 1 1 d . . . . .
C00I C 0.6085(12) 0.2913(11) -0.0528(13) 0.029(2) Uiso 1 1 d . . . . .
C00J C 0.2603(15) 0.4218(12) 0.3995(15) 0.040(3) Uiso 1 1 d . . . . .
H00J H 0.2662 0.4937 0.4514 0.048 Uiso 1 1 calc R . . . .
C00K C 0.7305(14) 0.3583(12) -0.1110(15) 0.037(3) Uiso 1 1 d . . . . .
C00L C 0.3709(14) 0.4607(12) 0.3289(14) 0.035(3) Uiso 1 1 d . . . . .
H00L H 0.4563 0.5559 0.3350 0.043 Uiso 1 1 calc R . . . .
C00M C 0.4673(15) 0.4049(13) 0.1757(15) 0.040(3) Uiso 1 1 d . . . . .
H00M H 0.5403 0.5067 0.1858 0.048 Uiso 1 1 calc R . . . .
C00N C 0.2449(15) 0.2157(12) 0.7300(16) 0.044(3) Uiso 1 1 d . . . . .
H00N H 0.2963 0.2111 0.7875 0.053 Uiso 1 1 calc R . . . .
C00O C 0.4808(14) 0.3253(12) 0.0987(14) 0.036(3) Uiso 1 1 d . . . . .
H00O H 0.4097 0.2230 0.0856 0.043 Uiso 1 1 calc R . . . .
C00P C 0.8436(13) 0.5067(11) -0.0847(14) 0.037(3) Uiso 1 1 d . . . . .
C00Q C -0.3177(14) 0.2784(12) 0.3593(15) 0.042(3) Uiso 1 1 d . . . . .
H00Q H -0.3498 0.3080 0.3031 0.051 Uiso 1 1 calc R . . . .
C00R C -0.4268(14) 0.2288(11) 0.4248(14) 0.036(3) Uiso 1 1 d . . . . .
H00R H -0.5310 0.2255 0.4136 0.043 Uiso 1 1 calc R . . . .
C00S C 0.5033(15) 0.1439(12) -0.0762(15) 0.041(3) Uiso 1 1 d . . . . .
H00S H 0.4191 0.1025 -0.0369 0.050 Uiso 1 1 calc R . . . .
C00T C 0.9206(16) 0.7394(13) 0.0265(17) 0.050(3) Uiso 1 1 d . . . . .
H00T H 0.9022 0.7930 0.0813 0.060 Uiso 1 1 calc R . . . .
C00U C 0.5164(15) 0.0579(13) -0.1523(16) 0.043(3) Uiso 1 1 d . . . . .
H00U H 0.4464 -0.0449 -0.1645 0.051 Uiso 1 1 calc R . . . .
C00V C 0.9751(14) 0.5806(12) -0.1360(15) 0.041(3) Uiso 1 1 d . . . . .
H00V H 0.9952 0.5261 -0.1899 0.049 Uiso 1 1 calc R . . . .
C00W C 0.7391(15) 0.2655(12) -0.1950(16) 0.044(3) Uiso 1 1 d . . . . .
H00W H 0.8194 0.3079 -0.2364 0.052 Uiso 1 1 calc R . . . .
C00X C 1.0751(18) 0.7286(14) -0.111(2) 0.057(4) Uiso 1 1 d . . . . .
H00X H 1.1597 0.7763 -0.1485 0.069 Uiso 1 1 calc R . . . .
C00Y C 0.6385(15) 0.1224(13) -0.2166(17) 0.049(3) Uiso 1 1 d . . . . .
H00Y H 0.6464 0.0643 -0.2724 0.059 Uiso 1 1 calc R . . . .
C00Z C 1.0503(19) 0.8085(17) -0.029(2) 0.066(4) Uiso 1 1 d . . . . .
H00Z H 1.1208 0.9094 -0.0099 0.079 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
N001 C003 1.34(3) . ?
N001 C005 1.469(17) . ?
N001 C008 1.507(18) . ?
N002 C00F 1.276(13) . ?
N002 C00H 1.342(15) . ?
C003 C007 1.450(18) . ?
C003 C009 1.40(2) . ?
C004 H004 0.9500 . ?
C004 C005 1.388(19) . ?
C004 C00B 1.365(16) . ?
C005 C006 1.45(3) . ?
C006 H006 0.9500 . ?
C006 C00Q 1.405(18) . ?
C007 H007 0.9500 . ?
C007 C00D 1.38(3) . ?
C008 C00E 1.390(17) . ?
C008 C00J 1.331(15) . ?
C009 H009 0.9500 . ?
C009 C00G 1.44(3) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.379(16) . ?
C00A C00E 1.36(2) . ?
C00B H00B 0.9500 . ?
C00B C00R 1.41(3) . ?
C00C C00L 1.40(2) . ?
C00C C00M 1.51(2) . ?
C00D H00D 0.9500 . ?
C00D C00N 1.38(2) . ?
C00E H00E 0.9500 . ?
C00F C00I 1.465(18) . ?
C00F C00O 1.494(18) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.385(17) . ?
C00H C00P 1.398(19) . ?
C00H C00T 1.418(17) . ?
C00I C00K 1.403(18) . ?
C00I C00S 1.384(16) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.424(19) . ?
C00K C00P 1.421(16) . ?
C00K C00W 1.45(2) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00O 1.31(2) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C00V 1.413(17) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.37(2) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00U 1.34(2) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.43(2) . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.46(2) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.378(18) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.337(17) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.41(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 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
C003 N001 C005 121.8(14) . . ?
C003 N001 C008 116.9(10) . . ?
C005 N001 C008 119.8(15) . . ?
C00F N002 C00H 121.6(11) . . ?
N001 C003 C007 119.0(14) . . ?
N001 C003 C009 124.3(11) . . ?
C009 C003 C007 116.6(18) . . ?
C005 C004 H004 119.5 . . ?
C00B C004 H004 119.5 . . ?
C00B C004 C005 121.0(16) . . ?
C004 C005 N001 122.5(17) . . ?
C004 C005 C006 121.6(12) . . ?
C006 C005 N001 115.7(13) . . ?
C005 C006 H006 122.8 . . ?
C00Q C006 C005 114.5(14) . . ?
C00Q C006 H006 122.8 . . ?
C003 C007 H007 120.0 . . ?
C00D C007 C003 120.1(14) . . ?
C00D C007 H007 120.0 . . ?
C00E C008 N001 118.2(8) . . ?
C00J C008 N001 118.5(12) . . ?
C00J C008 C00E 123.4(12) . . ?
C003 C009 H009 119.3 . . ?
C003 C009 C00G 121.5(11) . . ?
C00G C009 H009 119.3 . . ?
C00C C00A H00A 118.8 . . ?
C00E C00A H00A 118.8 . . ?
C00E C00A C00C 122.4(15) . . ?
C004 C00B H00B 120.3 . . ?
C004 C00B C00R 119.4(12) . . ?
C00R C00B H00B 120.3 . . ?
C00A C00C C00L 119.2(14) . . ?
C00A C00C C00M 124.9(15) . . ?
C00L C00C C00M 115.9(11) . . ?
C007 C00D H00D 118.6 . . ?
C007 C00D C00N 122.8(12) . . ?
C00N C00D H00D 118.6 . . ?
C008 C00E H00E 121.3 . . ?
C00A C00E C008 117.3(10) . . ?
C00A C00E H00E 121.3 . . ?
N002 C00F C00I 123.3(11) . . ?
N002 C00F C00O 118.3(12) . . ?
C00I C00F C00O 118.4(9) . . ?
C009 C00G H00G 120.4 . . ?
C00N C00G C009 119.2(15) . . ?
C00N C00G H00G 120.4 . . ?
N002 C00H C00P 121.5(10) . . ?
N002 C00H C00T 115.9(12) . . ?
C00P C00H C00T 122.6(12) . . ?
C00K C00I C00F 114.7(9) . . ?
C00S C00I C00F 124.6(11) . . ?
C00S C00I C00K 120.7(13) . . ?
C008 C00J H00J 120.3 . . ?
C008 C00J C00L 119.3(13) . . ?
C00L C00J H00J 120.3 . . ?
C00I C00K C00P 120.7(13) . . ?
C00I C00K C00W 116.5(10) . . ?
C00P C00K C00W 122.7(12) . . ?
C00C C00L C00J 118.3(11) . . ?
C00C C00L H00L 120.9 . . ?
C00J C00L H00L 120.9 . . ?
C00C C00M H00M 115.9 . . ?
C00O C00M C00C 128.2(11) . . ?
C00O C00M H00M 115.9 . . ?
C00D C00N C00G 119.4(19) . . ?
C00D C00N H00N 120.3 . . ?
C00G C00N H00N 120.3 . . ?
C00F C00O H00O 118.7 . . ?
C00M C00O C00F 122.6(10) . . ?
C00M C00O H00O 118.7 . . ?
C00H C00P C00K 117.6(11) . . ?
C00H C00P C00V 117.4(10) . . ?
C00V C00P C00K 124.9(13) . . ?
C006 C00Q H00Q 118.2 . . ?
C00R C00Q C006 123.7(19) . . ?
C00R C00Q H00Q 118.2 . . ?
C00B C00R H00R 120.1 . . ?
C00Q C00R C00B 119.8(12) . . ?
C00Q C00R H00R 120.1 . . ?
C00I C00S H00S 119.0 . . ?
C00U C00S C00I 122.0(12) . . ?
C00U C00S H00S 119.0 . . ?
C00H C00T H00T 121.3 . . ?
C00H C00T C00Z 117.4(15) . . ?
C00Z C00T H00T 121.3 . . ?
C00S C00U H00U 120.1 . . ?
C00S C00U C00Y 119.8(12) . . ?
C00Y C00U H00U 120.1 . . ?
C00P C00V H00V 118.7 . . ?
C00X C00V C00P 122.6(15) . . ?
C00X C00V H00V 118.7 . . ?
C00K C00W H00W 118.7 . . ?
C00Y C00W C00K 122.6(14) . . ?
C00Y C00W H00W 118.7 . . ?
C00V C00X H00X 120.4 . . ?
C00V C00X C00Z 119.2(15) . . ?
C00Z C00X H00X 120.4 . . ?
C00U C00Y H00Y 120.8 . . ?
C00W C00Y C00U 118.3(16) . . ?
C00W C00Y H00Y 120.8 . . ?
C00T C00Z H00Z 119.6 . . ?
C00X C00Z C00T 120.8(14) . . ?
C00X C00Z H00Z 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
