# 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_PHANXN_120K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2410935'
loop_
_audit_author_name
_audit_author_address
'Nisha Yadav'
;IISc Bangalore
India
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        PhAn-Xn
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H30 O'
_chemical_formula_sum            'C47 H30 O'
_chemical_formula_weight         610.71

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'
O O 0.0106 0.0060 '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                   9.6939(4)
_cell_length_b                   11.0852(5)
_cell_length_c                   15.4213(6)
_cell_angle_alpha                86.6020(10)
_cell_angle_beta                 78.1480(10)
_cell_angle_gamma                75.0830(10)
_cell_volume                     1567.14(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5754
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.68

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   0.6260
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34059
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.533
_diffrn_reflns_theta_max         25.705
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5958
_reflns_number_gt                4304
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0432P)²+0.7034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         5958
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_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
O1 O 0.68989(17) 0.50319(14) 0.22321(10) 0.0270(4) Uani 1 1 d . . . . .
C1 C -0.0220(2) 0.1963(2) 0.87066(14) 0.0204(5) Uani 1 1 d . . . . .
C2 C -0.0421(2) 0.2716(2) 0.94369(14) 0.0233(5) Uani 1 1 d . . . . .
H2 H 0.004910 0.337777 0.938884 0.028 Uiso 1 1 calc R U . . .
C3 C -0.1302(3) 0.2511(2) 1.02342(15) 0.0278(6) Uani 1 1 d . . . . .
H3 H -0.142468 0.302401 1.073038 0.033 Uiso 1 1 calc R U . . .
C4 C -0.2000(3) 0.1555(2) 1.03037(15) 0.0304(6) Uani 1 1 d . . . . .
H4 H -0.260704 0.141500 1.084732 0.036 Uiso 1 1 calc R U . . .
C5 C -0.1814(3) 0.0807(2) 0.95838(16) 0.0314(6) Uani 1 1 d . . . . .
H5 H -0.229530 0.015294 0.963234 0.038 Uiso 1 1 calc R U . . .
C6 C -0.0929(3) 0.1007(2) 0.87913(15) 0.0275(5) Uani 1 1 d . . . . .
H6 H -0.080480 0.048613 0.829940 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0736(2) 0.2176(2) 0.78467(14) 0.0191(5) Uani 1 1 d . . . . .
C8 C 0.0110(2) 0.2655(2) 0.71112(14) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.1025(2) 0.2817(2) 0.62788(14) 0.0203(5) Uani 1 1 d . . . . .
C10 C 0.2550(2) 0.2502(2) 0.62011(14) 0.0186(5) Uani 1 1 d . . . . .
C11 C 0.3169(2) 0.2071(2) 0.69439(14) 0.0194(5) Uani 1 1 d . . . . .
C12 C 0.2254(2) 0.1900(2) 0.77777(14) 0.0193(5) Uani 1 1 d . . . . .
C13 C -0.1435(2) 0.3003(2) 0.71650(15) 0.0238(5) Uani 1 1 d . . . . .
H13 H -0.206196 0.292315 0.771464 0.029 Uiso 1 1 calc R U . . .
C14 C -0.2021(3) 0.3444(2) 0.64441(16) 0.0287(6) Uani 1 1 d . . . . .
H14 H -0.304802 0.366205 0.649426 0.034 Uiso 1 1 calc R U . . .
C15 C -0.1110(3) 0.3580(2) 0.56192(16) 0.0306(6) Uani 1 1 d . . . . .
H15 H -0.152824 0.387659 0.511688 0.037 Uiso 1 1 calc R U . . .
C16 C 0.0357(2) 0.3290(2) 0.55431(15) 0.0237(5) Uani 1 1 d . . . . .
H16 H 0.095210 0.340278 0.498839 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3512(2) 0.2565(2) 0.53173(13) 0.0176(5) Uani 1 1 d . . . . .
C18 C 0.4024(2) 0.1503(2) 0.47934(14) 0.0178(5) Uani 1 1 d . . . . .
H18 H 0.374803 0.075813 0.500138 0.021 Uiso 1 1 calc R U . . .
C19 C 0.4932(2) 0.1513(2) 0.39720(14) 0.0172(5) Uani 1 1 d . . . . .
H19 H 0.528023 0.077165 0.362978 0.021 Uiso 1 1 calc R U . . .
C20 C 0.5337(2) 0.2589(2) 0.36437(13) 0.0159(5) Uani 1 1 d . . . . .
C21 C 0.4816(2) 0.3658(2) 0.41650(14) 0.0204(5) Uani 1 1 d . . . . .
H21 H 0.507914 0.440609 0.395190 0.024 Uiso 1 1 calc R U . . .
C22 C 0.3921(2) 0.3646(2) 0.49895(14) 0.0215(5) Uani 1 1 d . . . . .
H22 H 0.358252 0.438343 0.533526 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4715(2) 0.1779(2) 0.68954(14) 0.0206(5) Uani 1 1 d . . . . .
H23 H 0.533609 0.187836 0.634771 0.025 Uiso 1 1 calc R U . . .
C24 C 0.5305(3) 0.1364(2) 0.76176(15) 0.0252(5) Uani 1 1 d . . . . .
H24 H 0.632970 0.118740 0.757197 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4403(2) 0.1194(2) 0.84368(15) 0.0248(5) Uani 1 1 d . . . . .
H25 H 0.482603 0.090404 0.893840 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2936(2) 0.1441(2) 0.85120(14) 0.0226(5) Uani 1 1 d . . . . .
H26 H 0.235025 0.130621 0.906526 0.027 Uiso 1 1 calc R U . . .
C27 C 0.6328(2) 0.2617(2) 0.27386(14) 0.0185(5) Uani 1 1 d . . . . .
H27 H 0.659984 0.176162 0.248081 0.022 Uiso 1 1 calc R U . . .
C28 C 0.7723(2) 0.2952(2) 0.28183(13) 0.0191(5) Uani 1 1 d . . . . .
C29 C 0.7915(2) 0.4118(2) 0.25775(14) 0.0218(5) Uani 1 1 d . . . . .
C30 C 0.5837(2) 0.4662(2) 0.19178(14) 0.0222(5) Uani 1 1 d . . . . .
C31 C 0.5548(2) 0.3519(2) 0.21077(14) 0.0200(5) Uani 1 1 d . . . . .
C32 C 0.8855(2) 0.2090(2) 0.31673(14) 0.0205(5) Uani 1 1 d . . . . .
C33 C 1.0129(2) 0.2466(2) 0.32394(14) 0.0232(5) Uani 1 1 d . . . . .
C34 C 1.0247(3) 0.3688(2) 0.29679(15) 0.0287(6) Uani 1 1 d . . . . .
H34 H 1.109467 0.393962 0.301473 0.034 Uiso 1 1 calc R U . . .
C35 C 0.9168(3) 0.4497(2) 0.26435(15) 0.0272(6) Uani 1 1 d . . . . .
H35 H 0.925401 0.531319 0.246220 0.033 Uiso 1 1 calc R U . . .
C36 C 0.8773(2) 0.0869(2) 0.34652(14) 0.0215(5) Uani 1 1 d . . . . .
H36 H 0.793950 0.059139 0.342305 0.026 Uiso 1 1 calc R U . . .
C37 C 0.9868(2) 0.0082(2) 0.38118(15) 0.0249(5) Uani 1 1 d . . . . .
H37 H 0.977826 -0.072592 0.401436 0.030 Uiso 1 1 calc R U . . .
C38 C 1.1125(3) 0.0456(2) 0.38708(15) 0.0282(6) Uani 1 1 d . . . . .
H38 H 1.188237 -0.009562 0.410945 0.034 Uiso 1 1 calc R U . . .
C39 C 1.1248(3) 0.1618(2) 0.35832(15) 0.0289(6) Uani 1 1 d . . . . .
H39 H 1.210658 0.186180 0.361479 0.035 Uiso 1 1 calc R U . . .
C40 C 0.5094(3) 0.5564(2) 0.13728(15) 0.0271(5) Uani 1 1 d . . . . .
H40 H 0.532073 0.635062 0.126762 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4062(3) 0.5295(2) 0.10039(15) 0.0282(6) Uani 1 1 d . . . . .
H41 H 0.355491 0.590256 0.064287 0.034 Uiso 1 1 calc R U . . .
C42 C 0.3723(2) 0.4119(2) 0.11473(14) 0.0246(5) Uani 1 1 d . . . . .
C43 C 0.4462(2) 0.3224(2) 0.17081(14) 0.0216(5) Uani 1 1 d . . . . .
C44 C 0.2679(3) 0.3815(2) 0.07463(15) 0.0303(6) Uani 1 1 d . . . . .
H44 H 0.218959 0.441155 0.037125 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2351(3) 0.2683(3) 0.08827(16) 0.0318(6) Uani 1 1 d . . . . .
H45 H 0.163692 0.249799 0.060932 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3082(3) 0.1795(2) 0.14324(15) 0.0279(6) Uani 1 1 d . . . . .
H46 H 0.286114 0.100463 0.152780 0.033 Uiso 1 1 calc R U . . .
C47 C 0.4108(2) 0.2057(2) 0.18312(14) 0.0227(5) Uani 1 1 d . . . . .
H47 H 0.459246 0.144335 0.219803 0.027 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
O1 C30 1.382(3) . ?
O1 C29 1.385(3) . ?
C1 C6 1.391(3) . ?
C1 C2 1.393(3) . ?
C1 C7 1.498(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.383(3) . ?
C7 C12 1.406(3) . ?
C7 C8 1.408(3) . ?
C8 C9 1.433(3) . ?
C8 C13 1.433(3) . ?
C9 C10 1.410(3) . ?
C9 C16 1.428(3) . ?
C10 C11 1.404(3) . ?
C10 C17 1.494(3) . ?
C11 C23 1.437(3) . ?
C11 C12 1.437(3) . ?
C12 C26 1.430(3) . ?
C13 C14 1.360(3) . ?
C14 C15 1.416(3) . ?
C15 C16 1.356(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.392(3) . ?
C18 C19 1.387(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.395(3) . ?
C20 C27 1.527(3) . ?
C21 C22 1.386(3) . ?
C23 C24 1.358(3) . ?
C24 C25 1.414(3) . ?
C25 C26 1.359(3) . ?
C27 C31 1.521(3) . ?
C27 C28 1.522(3) . ?
C28 C29 1.371(3) . ?
C28 C32 1.431(3) . ?
C29 C35 1.408(3) . ?
C30 C31 1.369(3) . ?
C30 C40 1.415(3) . ?
C31 C43 1.436(3) . ?
C32 C36 1.421(3) . ?
C32 C33 1.427(3) . ?
C33 C39 1.412(3) . ?
C33 C34 1.420(3) . ?
C34 C35 1.352(3) . ?
C36 C37 1.370(3) . ?
C37 C38 1.405(3) . ?
C38 C39 1.363(3) . ?
C40 C41 1.349(3) . ?
C41 C42 1.419(3) . ?
C42 C44 1.406(3) . ?
C42 C43 1.426(3) . ?
C43 C47 1.413(3) . ?
C44 C45 1.366(4) . ?
C45 C46 1.407(3) . ?
C46 C47 1.369(3) . ?

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
C30 O1 C29 117.58(17) . . ?
C6 C1 C2 118.6(2) . . ?
C6 C1 C7 120.5(2) . . ?
C2 C1 C7 120.92(19) . . ?
C3 C2 C1 120.7(2) . . ?
C4 C3 C2 119.8(2) . . ?
C5 C4 C3 120.0(2) . . ?
C4 C5 C6 120.2(2) . . ?
C5 C6 C1 120.8(2) . . ?
C12 C7 C8 120.27(19) . . ?
C12 C7 C1 119.92(19) . . ?
C8 C7 C1 119.81(19) . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 C13 122.03(19) . . ?
C9 C8 C13 118.0(2) . . ?
C10 C9 C16 121.63(19) . . ?
C10 C9 C8 119.8(2) . . ?
C16 C9 C8 118.6(2) . . ?
C11 C10 C9 120.12(19) . . ?
C11 C10 C17 119.87(19) . . ?
C9 C10 C17 119.93(19) . . ?
C10 C11 C23 121.63(19) . . ?
C10 C11 C12 120.12(19) . . ?
C23 C11 C12 118.3(2) . . ?
C7 C12 C26 122.27(19) . . ?
C7 C12 C11 119.65(19) . . ?
C26 C12 C11 118.1(2) . . ?
C14 C13 C8 121.2(2) . . ?
C13 C14 C15 120.4(2) . . ?
C16 C15 C14 120.3(2) . . ?
C15 C16 C9 121.4(2) . . ?
C18 C17 C22 118.11(19) . . ?
C18 C17 C10 118.96(19) . . ?
C22 C17 C10 122.9(2) . . ?
C19 C18 C17 121.04(19) . . ?
C20 C19 C18 120.9(2) . . ?
C19 C20 C21 118.17(19) . . ?
C19 C20 C27 121.56(19) . . ?
C21 C20 C27 120.28(19) . . ?
C22 C21 C20 121.0(2) . . ?
C21 C22 C17 120.8(2) . . ?
C24 C23 C11 121.3(2) . . ?
C23 C24 C25 120.4(2) . . ?
C26 C25 C24 120.5(2) . . ?
C25 C26 C12 121.5(2) . . ?
C31 C27 C28 110.20(17) . . ?
C31 C27 C20 111.33(17) . . ?
C28 C27 C20 111.42(17) . . ?
C29 C28 C32 117.7(2) . . ?
C29 C28 C27 120.4(2) . . ?
C32 C28 C27 121.88(19) . . ?
C28 C29 O1 123.1(2) . . ?
C28 C29 C35 123.5(2) . . ?
O1 C29 C35 113.4(2) . . ?
C31 C30 O1 122.9(2) . . ?
C31 C30 C40 123.3(2) . . ?
O1 C30 C40 113.8(2) . . ?
C30 C31 C43 117.5(2) . . ?
C30 C31 C27 120.7(2) . . ?
C43 C31 C27 121.75(19) . . ?
C36 C32 C33 117.4(2) . . ?
C36 C32 C28 123.3(2) . . ?
C33 C32 C28 119.3(2) . . ?
C39 C33 C34 121.1(2) . . ?
C39 C33 C32 119.4(2) . . ?
C34 C33 C32 119.5(2) . . ?
C35 C34 C33 120.7(2) . . ?
C34 C35 C29 119.3(2) . . ?
C37 C36 C32 121.4(2) . . ?
C36 C37 C38 120.7(2) . . ?
C39 C38 C37 119.5(2) . . ?
C38 C39 C33 121.5(2) . . ?
C41 C40 C30 119.4(2) . . ?
C40 C41 C42 121.0(2) . . ?
C44 C42 C41 121.5(2) . . ?
C44 C42 C43 119.3(2) . . ?
C41 C42 C43 119.2(2) . . ?
C47 C43 C42 117.8(2) . . ?
C47 C43 C31 122.5(2) . . ?
C42 C43 C31 119.6(2) . . ?
C45 C44 C42 121.6(2) . . ?
C44 C45 C46 119.3(2) . . ?
C47 C46 C45 120.6(2) . . ?
C46 C47 C43 121.3(2) . . ?

_refine_diff_density_max         0.187
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.049



_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       Luminescent
