# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_fx1719_auto
_database_code_depnum_ccdc_archive 'CCDC 2513878'
loop_
_audit_author_name
_audit_author_address
'Yongjun Li'
;Institute of Chemistry, CAS   
China
;
_audit_update_record             
;
2025-12-07 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H14'
_chemical_formula_sum            'C26 H14'
_chemical_formula_weight         326.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         CH
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.11273(15)
_cell_length_b                   18.8816(4)
_cell_length_c                   6.81150(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.315(2)
_cell_angle_gamma                90
_cell_volume                     914.54(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4242
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      75.9700
_cell_measurement_theta_min      4.6610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.114a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_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  0.0225
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5917
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.813
_diffrn_reflns_theta_min         4.684
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  61.00   0.50    0.08    --  103.81-125.00 -30.00   52
  2  ω     70.00  97.00   0.50    0.08    --  103.81-125.00 -30.00   54
  3  ω     77.00 105.00   0.50    0.08    --  103.81 -95.00  30.00   56
  4  ω     32.00  58.00   0.50    0.08    --  103.81 -95.00  30.00   52
  5  ω     32.00  71.00   0.50    0.08    --  103.81 -61.00  60.00   78
  6  ω     35.00  73.00   0.50    0.08    --  103.81 -61.00  30.00   76
  7  ω     32.00  72.00   0.50    0.08    --  103.81 -61.00   0.00   80
  8  ω     49.00  75.00   0.50    0.08    --  103.81 -61.00 -90.00   52
  9  ω     79.00 105.00   0.50    0.08    --  103.81 -77.00-180.00   52
 10  ω     39.00  65.00   0.50    0.08    --  103.81 -77.00-180.00   52
 11  ω    -19.00  30.00   0.50    0.05    --   46.50 -19.00-150.00   98
 12  ω     48.00 102.00   0.50    0.05    --   46.50  30.00 152.00  108
 13  ω     92.00 178.00   0.50    0.08    --  103.81  30.00 152.00  172
 14  ω    -18.00   7.00   0.50    0.05    --   46.50 -30.00  -8.00   50
 15  ω    -86.00 -13.00   0.50    0.05    --  -46.50 125.00 -60.00  146
 16  ω    -64.00 -32.00   0.50    0.08    -- -103.81  61.00 -90.00   64
 17  ω    -98.00 -72.00   0.50    0.08    -- -103.81  77.00 -90.00   52
 18  ω    -65.00 -31.00   0.50    0.08    -- -103.81  61.00   0.00   68
 19  ω   -119.00 -37.00   0.50    0.05    --  -46.50 -30.00  -8.00  164
 20  ω   -157.00-132.00   0.50    0.08    -- -103.81 -30.00  -8.00   50
 21  ω    -64.00 -31.00   0.50    0.08    -- -103.81  61.00-120.00   66
 22  ω    -62.00 -31.00   0.50    0.08    -- -103.81  61.00 -60.00   62
 23  ω    -65.00 -32.00   0.50    0.08    -- -103.81  61.00 -30.00   66
 24  ω    -59.00 -33.00   0.50    0.08    -- -103.81  61.00 120.00   52
 25  ω    -57.00 -32.00   0.50    0.08    -- -103.81  61.00 150.00   50
 26  ω    -26.00  -1.00   0.50    0.05    --  -46.50  30.00 152.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2103910000
_diffrn_orient_matrix_UB_12      -0.0099045000
_diffrn_orient_matrix_UB_13      -0.0411574000
_diffrn_orient_matrix_UB_21      -0.0508648000
_diffrn_orient_matrix_UB_22      -0.0296867000
_diffrn_orient_matrix_UB_23      -0.2050609000
_diffrn_orient_matrix_UB_31      0.0075610000
_diffrn_orient_matrix_UB_32      0.0753687000
_diffrn_orient_matrix_UB_33      -0.0862838000
_diffrn_oxdiff_digest_hkl        
;
4389f42666579a5bb560f147ba4a87d9d97278
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1634
_reflns_number_total             1826
_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 1.171.43.114a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.114a 64-bit (release 14-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.114a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.110
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0083(12)
_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   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.087
_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)+(0.0459P)²+0.1359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0969
_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:
 C5(H5), C4(H4), C2(H2), C3(H3), C1(H1)
2.b :
 C10(H10), C13(H13)
;
_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
C6 C 0.71366(15) 0.40228(5) 0.63283(15) 0.0354(3) Uani 1 1 d . . . . .
C8 C 0.97023(14) 0.43532(5) 0.40368(14) 0.0339(3) Uani 1 1 d . . . . .
C7 C 0.86336(14) 0.45195(5) 0.56776(14) 0.0337(3) Uani 1 1 d . . . . .
C11 C 0.89530(14) 0.51624(5) 0.66631(15) 0.0345(3) Uani 1 1 d . . . . .
C9 C 0.95240(15) 0.36668(6) 0.31333(15) 0.0375(3) Uani 1 1 d . . . . .
C12 C 0.79202(16) 0.53307(6) 0.83877(16) 0.0398(3) Uani 1 1 d . . . . .
C5 C 0.55448(16) 0.39189(6) 0.51433(17) 0.0431(3) Uani 1 1 d . . . . .
H5 H 0.541355 0.416391 0.392977 0.052 Uiso 1 1 calc R U . . .
C4 C 0.73110(16) 0.36633(6) 0.80964(17) 0.0421(3) Uani 1 1 d . . . . .
H4 H 0.838528 0.373778 0.892520 0.051 Uiso 1 1 calc R U . . .
C10 C 0.94650(17) 0.30895(6) 0.24496(18) 0.0462(3) Uani 1 1 d . . . . .
H10 H 0.941774 0.262693 0.190175 0.055 Uiso 1 1 calc R U . . .
C2 C 0.41463(16) 0.34578(6) 0.5730(2) 0.0484(3) Uani 1 1 d . . . . .
H2 H 0.304971 0.339384 0.492678 0.058 Uiso 1 1 calc R U . . .
C3 C 0.59192(18) 0.31944(6) 0.8660(2) 0.0497(3) Uani 1 1 d . . . . .
H3 H 0.605177 0.294353 0.986392 0.060 Uiso 1 1 calc R U . . .
C1 C 0.43434(17) 0.30924(6) 0.7473(2) 0.0502(3) Uani 1 1 d . . . . .
H1 H 0.339475 0.277014 0.785825 0.060 Uiso 1 1 calc R U . . .
C13 C 0.71003(19) 0.54562(7) 0.9838(2) 0.0525(3) Uani 1 1 d . . . . .
H13 H 0.644180 0.555702 1.100363 0.063 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
C6 C7 1.4938(14) . ?
C6 C5 1.3892(15) . ?
C6 C4 1.3855(15) . ?
C8 C7 1.4016(14) . ?
C8 C11 1.4142(15) 3_766 ?
C8 C9 1.4390(14) . ?
C7 C11 1.4031(14) . ?
C11 C12 1.4353(15) . ?
C9 C10 1.1858(16) . ?
C12 C13 1.1829(17) . ?
C5 H5 0.9500 . ?
C5 C2 1.3875(17) . ?
C4 H4 0.9500 . ?
C4 C3 1.3888(16) . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.3777(19) . ?
C3 H3 0.9500 . ?
C3 C1 1.3803(18) . ?
C1 H1 0.9500 . ?
C13 H13 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
C5 C6 C7 119.56(9) . . ?
C4 C6 C7 121.01(10) . . ?
C4 C6 C5 119.43(10) . . ?
C7 C8 C11 120.48(9) . 3_766 ?
C7 C8 C9 119.92(9) . . ?
C11 C8 C9 119.47(9) 3_766 . ?
C8 C7 C6 119.95(9) . . ?
C8 C7 C11 119.38(9) . . ?
C11 C7 C6 120.66(9) . . ?
C8 C11 C12 119.71(9) 3_766 . ?
C7 C11 C8 120.11(10) . 3_766 ?
C7 C11 C12 120.18(9) . . ?
C10 C9 C8 176.26(12) . . ?
C13 C12 C11 178.13(13) . . ?
C6 C5 H5 120.0 . . ?
C2 C5 C6 120.10(11) . . ?
C2 C5 H5 120.0 . . ?
C6 C4 H4 119.9 . . ?
C6 C4 C3 120.15(11) . . ?
C3 C4 H4 119.9 . . ?
C9 C10 H10 180.0 . . ?
C5 C2 H2 119.9 . . ?
C1 C2 C5 120.19(11) . . ?
C1 C2 H2 119.9 . . ?
C4 C3 H3 119.9 . . ?
C1 C3 C4 120.10(12) . . ?
C1 C3 H3 119.9 . . ?
C2 C1 C3 120.01(11) . . ?
C2 C1 H1 120.0 . . ?
C3 C1 H1 120.0 . . ?
C12 C13 H13 180.0 . . ?

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
C6 C7 C11 C8 -176.26(9) . . . 3_766 ?
C6 C7 C11 C12 3.88(15) . . . . ?
C6 C5 C2 C1 -1.06(17) . . . . ?
C6 C4 C3 C1 -0.93(18) . . . . ?
C8 C7 C11 C8 2.10(16) . . . 3_766 ?
C8 C7 C11 C12 -177.76(9) . . . . ?
C7 C6 C5 C2 179.87(10) . . . . ?
C7 C6 C4 C3 -178.88(10) . . . . ?
C11 C8 C7 C6 176.26(9) 3_766 . . . ?
C11 C8 C7 C11 -2.11(16) 3_766 . . . ?
C9 C8 C7 C6 -7.89(14) . . . . ?
C9 C8 C7 C11 173.74(9) . . . . ?
C5 C6 C7 C8 -67.25(13) . . . . ?
C5 C6 C7 C11 111.11(12) . . . . ?
C5 C6 C4 C3 1.08(17) . . . . ?
C5 C2 C1 C3 1.22(18) . . . . ?
C4 C6 C7 C8 112.71(12) . . . . ?
C4 C6 C7 C11 -68.93(13) . . . . ?
C4 C6 C5 C2 -0.10(16) . . . . ?
C4 C3 C1 C2 -0.23(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.697
