# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2417412'
loop_
_audit_author_name
_audit_author_address
'Reji Thomas'
;Farook College, Research Centre of University of Calicut, Farook College PO, Kozhikode
India
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(2Z,2'Z)-3,3'-(anthracene-9,10-diylbis(4,1-phenylene))bis(2-(4-(octyloxy)phenyl)acrylonitrile)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H60 N2 O2'
_chemical_formula_sum            'C60 H60 N2 O2'
_chemical_formula_weight         841.10

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'
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                   6.388(2)
_cell_length_b                   7.282(2)
_cell_length_c                   26.451(9)
_cell_angle_alpha                91.253(8)
_cell_angle_beta                 95.768(8)
_cell_angle_gamma                96.982(8)
_cell_volume                     1214.4(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2339
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      20.19

_exptl_crystal_description       PLATE
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.151
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            25783
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        24.991
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4286
_reflns_number_gt                2349
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0602P)²+0.5179P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4286
_refine_ls_number_parameters     318
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1679
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.003

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
C1 C 0.3361(4) -0.4898(3) 0.46098(9) 0.0325(6) Uani 1 1 d . . . . .
C2 C 0.1666(4) -0.4907(3) 0.42135(10) 0.0410(7) Uani 1 1 d . . . . .
H2 H 0.179475 -0.405461 0.395829 0.049 Uiso 1 1 calc R U . . .
C3 C -0.0120(4) -0.6121(3) 0.41991(11) 0.0444(7) Uani 1 1 d . . . . .
H3 H -0.120089 -0.608782 0.393740 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0349(4) -0.7434(3) 0.45790(11) 0.0439(7) Uani 1 1 d . . . . .
H4 H -0.159632 -0.824466 0.457130 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1222(4) -0.7526(3) 0.49527(10) 0.0391(7) Uani 1 1 d . . . . .
H5 H 0.105430 -0.842284 0.519517 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3142(4) -0.6279(3) 0.49864(10) 0.0328(6) Uani 1 1 d . . . . .
C7 C 0.5209(4) -0.3626(3) 0.46287(10) 0.0338(6) Uani 1 1 d . . . . .
C8 C 0.5313(4) -0.2107(3) 0.42577(9) 0.0342(6) Uani 1 1 d . . . . .
C9 C 0.6637(4) -0.1990(4) 0.38757(11) 0.0455(7) Uani 1 1 d . . . . .
H9 H 0.753151 -0.289338 0.384399 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6668(4) -0.0563(4) 0.35383(10) 0.0465(7) Uani 1 1 d . . . . .
H10 H 0.759625 -0.051158 0.328825 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5323(4) 0.0800(3) 0.35688(10) 0.0395(7) Uani 1 1 d . . . . .
C12 C 0.3973(4) 0.0648(3) 0.39479(11) 0.0445(7) Uani 1 1 d . . . . .
H12 H 0.303465 0.151943 0.397306 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3976(4) -0.0747(3) 0.42871(11) 0.0443(7) Uani 1 1 d . . . . .
H13 H 0.306887 -0.078481 0.454151 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5216(4) 0.2392(4) 0.32472(10) 0.0452(7) Uani 1 1 d . . . . .
H14 H 0.401288 0.297788 0.327120 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6515(4) 0.3176(4) 0.29236(10) 0.0453(7) Uani 1 1 d . . . . .
C16 C 0.8439(5) 0.2440(4) 0.28437(12) 0.0553(8) Uani 1 1 d . . . . .
C17 C 0.6165(5) 0.4894(4) 0.26487(11) 0.0476(7) Uani 1 1 d . . . . .
C18 C 0.7755(5) 0.5899(4) 0.24195(13) 0.0684(10) Uani 1 1 d . . . . .
H18 H 0.907958 0.548502 0.243218 0.082 Uiso 1 1 calc R U . . .
C19 C 0.7431(6) 0.7505(5) 0.21714(14) 0.0759(11) Uani 1 1 d . . . . .
H19 H 0.854534 0.816080 0.202527 0.091 Uiso 1 1 calc R U . . .
C20 C 0.5516(5) 0.8140(4) 0.21373(12) 0.0578(8) Uani 1 1 d . . . . .
C21 C 0.3921(5) 0.7200(5) 0.23678(13) 0.0716(10) Uani 1 1 d . . . . .
H21 H 0.261087 0.763881 0.235861 0.086 Uiso 1 1 calc R U . . .
C22 C 0.4252(5) 0.5587(5) 0.26166(14) 0.0702(10) Uani 1 1 d . . . . .
H22 H 0.313681 0.495121 0.276709 0.084 Uiso 1 1 calc R U . . .
C23 C 0.3336(6) 1.0361(5) 0.18027(14) 0.0739(10) Uani 1 1 d D U . . .
H23A H 0.288532 1.070960 0.212707 0.089 Uiso 1 1 calc R U . . .
H23B H 0.230169 0.937740 0.164450 0.089 Uiso 1 1 calc R U . . .
C24 C 0.3468(6) 1.2001(5) 0.14669(14) 0.0827(11) Uani 1 1 d D U . . .
H24A H 0.394198 1.164591 0.114584 0.099 Uiso 1 1 calc R U . . .
H24B H 0.450667 1.297635 0.162763 0.099 Uiso 1 1 calc R U . . .
C25 C 0.1358(7) 1.2727(6) 0.13677(16) 0.0996(14) Uani 1 1 d D U . . .
H25A H 0.034387 1.174888 0.119935 0.119 Uiso 1 1 calc R U . . .
H25B H 0.086738 1.301552 0.169217 0.119 Uiso 1 1 calc R U . . .
C26 C 0.1358(8) 1.4402(6) 0.10528(17) 0.1125(16) Uani 1 1 d D U . . .
H26A H 0.233446 1.539092 0.122841 0.135 Uiso 1 1 calc R U . . .
H26B H 0.190759 1.412630 0.073464 0.135 Uiso 1 1 calc R U . . .
C27 C -0.0730(9) 1.5102(8) 0.0933(2) 0.1370(19) Uani 1 1 d D U . . .
H27A H -0.164921 1.408529 0.075397 0.164 Uiso 1 1 calc R U . A 1
H27B H -0.127830 1.526187 0.125793 0.164 Uiso 1 1 calc R U . A 1
N1 N 1.0001(5) 0.1908(4) 0.27780(12) 0.0796(9) Uani 1 1 d . . . . .
O1 O 0.5347(4) 0.9734(3) 0.18793(9) 0.0780(7) Uani 1 1 d . . . . .
C28 C -0.111(3) 1.670(3) 0.0661(9) 0.164(6) Uani 0.623(14) 1 d D U P B 1
H28A H -0.060345 1.650887 0.033232 0.197 Uiso 0.623(14) 1 calc R U P B 1
H28B H -0.013646 1.769865 0.083232 0.197 Uiso 0.623(14) 1 calc R U P B 1
C29 C -0.308(3) 1.747(3) 0.0549(10) 0.185(7) Uani 0.623(14) 1 d D U P B 1
H29A H -0.407824 1.654412 0.035634 0.222 Uiso 0.623(14) 1 calc R U P B 1
H29B H -0.364070 1.769890 0.086884 0.222 Uiso 0.623(14) 1 calc R U P B 1
C30 C -0.300(3) 1.9133(18) 0.0277(6) 0.257(9) Uani 0.623(14) 1 d D U P B 1
H30A H -0.439046 1.950743 0.022660 0.385 Uiso 0.623(14) 1 calc R U P B 1
H30B H -0.205329 2.008698 0.046775 0.385 Uiso 0.623(14) 1 calc R U P B 1
H30C H -0.249242 1.892798 -0.004663 0.385 Uiso 0.623(14) 1 calc R U P B 1
C28' C -0.028(3) 1.693(3) 0.0612(10) 0.105(7) Uani 0.377(14) 1 d D . P B 2
H28C H 0.089315 1.772990 0.079201 0.126 Uiso 0.377(14) 1 calc R U P B 2
H28D H 0.015608 1.656632 0.028726 0.126 Uiso 0.377(14) 1 calc R U P B 2
C29' C -0.205(3) 1.795(3) 0.0521(19) 0.249(19) Uani 0.377(14) 1 d D . P B 2
H29C H -0.189137 1.892546 0.078397 0.298 Uiso 0.377(14) 1 calc R U P B 2
H29D H -0.191068 1.856067 0.020100 0.298 Uiso 0.377(14) 1 calc R U P B 2
C30' C -0.415(3) 1.707(5) 0.050(2) 0.38(3) Uani 0.377(14) 1 d D . P B 2
H30D H -0.512087 1.796204 0.043614 0.567 Uiso 0.377(14) 1 calc R U P B 2
H30E H -0.438455 1.613468 0.023123 0.567 Uiso 0.377(14) 1 calc R U P B 2
H30F H -0.436512 1.650185 0.081799 0.567 Uiso 0.377(14) 1 calc R U P B 2


_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
C1 C7 1.405(3) . ?
C1 C2 1.429(3) . ?
C1 C6 1.436(3) . ?
C2 C3 1.353(3) . ?
C3 C4 1.408(4) . ?
C4 C5 1.345(4) . ?
C5 C6 1.428(3) . ?
C6 C7 1.399(3) 2_646 ?
C7 C8 1.495(3) . ?
C8 C9 1.379(3) . ?
C8 C13 1.389(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.396(4) . ?
C11 C12 1.384(4) . ?
C11 C14 1.457(3) . ?
C12 C13 1.370(3) . ?
C14 C15 1.340(4) . ?
C15 C16 1.432(4) . ?
C15 C17 1.490(4) . ?
C16 N1 1.141(4) . ?
C17 C22 1.374(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.381(4) . ?
C19 C20 1.355(4) . ?
C20 C21 1.361(4) . ?
C20 O1 1.370(3) . ?
C21 C22 1.387(4) . ?
C23 O1 1.412(4) . ?
C23 C24 1.503(4) . ?
C24 C25 1.508(5) . ?
C25 C26 1.492(5) . ?
C26 C27 1.492(6) . ?
C27 C28 1.415(15) . ?
C27 C28' 1.60(2) . ?
C28 C29 1.444(16) . ?
C29 C30 1.419(10) . ?
C28' C29' 1.434(17) . ?
C29' C30' 1.410(10) . ?

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 C1 C2 122.0(2) . . ?
C7 C1 C6 120.5(2) . . ?
C2 C1 C6 117.5(2) . . ?
C3 C2 C1 121.9(2) . . ?
C2 C3 C4 120.2(3) . . ?
C5 C4 C3 120.5(3) . . ?
C4 C5 C6 121.6(2) . . ?
C7 C6 C5 122.0(2) 2_646 . ?
C7 C6 C1 119.8(2) 2_646 . ?
C5 C6 C1 118.2(2) . . ?
C6 C7 C1 119.7(2) 2_646 . ?
C6 C7 C8 121.0(2) 2_646 . ?
C1 C7 C8 119.1(2) . . ?
C9 C8 C13 117.4(2) . . ?
C9 C8 C7 123.7(2) . . ?
C13 C8 C7 118.9(2) . . ?
C8 C9 C10 121.7(3) . . ?
C9 C10 C11 120.8(3) . . ?
C12 C11 C10 117.0(2) . . ?
C12 C11 C14 116.4(2) . . ?
C10 C11 C14 126.6(3) . . ?
C13 C12 C11 122.0(3) . . ?
C12 C13 C8 121.1(3) . . ?
C15 C14 C11 132.5(3) . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 C17 123.9(3) . . ?
C16 C15 C17 115.3(2) . . ?
N1 C16 C15 177.9(3) . . ?
C22 C17 C18 116.1(3) . . ?
C22 C17 C15 122.0(3) . . ?
C18 C17 C15 121.9(3) . . ?
C17 C18 C19 121.7(3) . . ?
C20 C19 C18 121.0(3) . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 O1 116.7(3) . . ?
C21 C20 O1 124.5(3) . . ?
C20 C21 C22 120.0(3) . . ?
C17 C22 C21 122.4(3) . . ?
O1 C23 C24 109.2(3) . . ?
C23 C24 C25 111.7(3) . . ?
C26 C25 C24 115.4(4) . . ?
C27 C26 C25 116.4(4) . . ?
C28 C27 C26 126.7(9) . . ?
C26 C27 C28' 106.4(8) . . ?
C20 O1 C23 118.3(3) . . ?
C27 C28 C29 129.0(16) . . ?
C30 C29 C28 117.2(17) . . ?
C29' C28' C27 114.8(16) . . ?
C30' C29' C28' 120.8(19) . . ?

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 C1 C2 C3 -179.3(2) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C4 C5 C6 C7 -179.4(2) . . . 2_646 ?
C4 C5 C6 C1 0.4(4) . . . . ?
C7 C1 C6 C7 -0.8(4) . . . 2_646 ?
C2 C1 C6 C7 177.6(2) . . . 2_646 ?
C7 C1 C6 C5 179.4(2) . . . . ?
C2 C1 C6 C5 -2.3(3) . . . . ?
C2 C1 C7 C6 -177.5(2) . . . 2_646 ?
C6 C1 C7 C6 0.8(4) . . . 2_646 ?
C2 C1 C7 C8 6.9(3) . . . . ?
C6 C1 C7 C8 -174.8(2) . . . . ?
C6 C7 C8 C9 72.2(3) 2_646 . . . ?
C1 C7 C8 C9 -112.2(3) . . . . ?
C6 C7 C8 C13 -109.3(3) 2_646 . . . ?
C1 C7 C8 C13 66.3(3) . . . . ?
C13 C8 C9 C10 1.0(4) . . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C14 178.7(3) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C14 C11 C12 C13 -177.5(3) . . . . ?
C11 C12 C13 C8 -1.5(4) . . . . ?
C9 C8 C13 C12 0.3(4) . . . . ?
C7 C8 C13 C12 -178.3(2) . . . . ?
C12 C11 C14 C15 164.6(3) . . . . ?
C10 C11 C14 C15 -14.3(5) . . . . ?
C11 C14 C15 C16 -0.1(5) . . . . ?
C11 C14 C15 C17 -176.3(3) . . . . ?
C14 C15 C17 C22 -14.8(5) . . . . ?
C16 C15 C17 C22 168.7(3) . . . . ?
C14 C15 C17 C18 164.0(3) . . . . ?
C16 C15 C17 C18 -12.4(4) . . . . ?
C22 C17 C18 C19 -0.2(5) . . . . ?
C15 C17 C18 C19 -179.1(3) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C18 C19 C20 C21 2.2(6) . . . . ?
C18 C19 C20 O1 -179.4(3) . . . . ?
C19 C20 C21 C22 -2.2(6) . . . . ?
O1 C20 C21 C22 179.5(3) . . . . ?
C18 C17 C22 C21 0.1(5) . . . . ?
C15 C17 C22 C21 179.0(3) . . . . ?
C20 C21 C22 C17 1.1(6) . . . . ?
O1 C23 C24 C25 179.6(3) . . . . ?
C23 C24 C25 C26 177.8(3) . . . . ?
C24 C25 C26 C27 177.7(4) . . . . ?
C25 C26 C27 C28 177.2(13) . . . . ?
C25 C26 C27 C28' 178.1(10) . . . . ?
C19 C20 O1 C23 175.3(3) . . . . ?
C21 C20 O1 C23 -6.4(5) . . . . ?
C24 C23 O1 C20 -174.0(3) . . . . ?
C26 C27 C28 C29 -178(2) . . . . ?
C27 C28 C29 C30 178(2) . . . . ?
C26 C27 C28' C29' -172(2) . . . . ?
C27 C28' C29' C30' -27(6) . . . . ?

_refine_diff_density_max         0.169
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.039


# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM:  NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range  10.0 Ratio      
RESPONSE: This alert is due to the disorder in the long alkyl chain, 
disordered atoms are found out and seperated in two parts. 
;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate-hexane mixture'
_chemical_compound_source        No
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_CSB_B_OCT
_database_code_depnum_ccdc_archive 'CCDC 2417413'
loop_
_audit_author_name
_audit_author_address
'Reji Thomas'
;Farook College, Research Centre of University of Calicut, Farook College PO, Kozhikode
India
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
(2Z,2'Z)-3,3'-(anthracene-9,10-diyl)bis(2-(4-(octyloxy)phenyl)acrylonitrile)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H52 N2 O2'
_chemical_formula_sum            'C48 H52 N2 O2'
_chemical_formula_weight         688.91

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'
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                   6.1036(3)
_cell_length_b                   8.6157(5)
_cell_length_c                   18.5115(10)
_cell_angle_alpha                80.960(2)
_cell_angle_beta                 81.390(2)
_cell_angle_gamma                85.005(2)
_cell_volume                     948.52(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.51
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_T_max  0.9035
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32707
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.376
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3738
_reflns_number_gt                3325
_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       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_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)+(0.0709P)²+0.4385P] 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         3738
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C1 C 1.1171(3) -0.3011(2) 0.81404(9) 0.0295(4) Uani 1 1 d . . . . .
H1A H 1.252104 -0.370874 0.817282 0.044 Uiso 1 1 calc R U . . .
H1B H 1.119113 -0.216626 0.843670 0.044 Uiso 1 1 calc R U . . .
H1C H 0.986560 -0.361684 0.832788 0.044 Uiso 1 1 calc R U . . .
C2 C 1.1073(2) -0.23003(17) 0.73377(8) 0.0206(3) Uani 1 1 d . . . . .
H2A H 1.109508 -0.316534 0.704169 0.025 Uiso 1 1 calc R U . . .
H2B H 1.241882 -0.171671 0.715037 0.025 Uiso 1 1 calc R U . . .
C3 C 0.9027(2) -0.11874(17) 0.72202(8) 0.0188(3) Uani 1 1 d . . . . .
H3A H 0.899173 -0.032061 0.751599 0.023 Uiso 1 1 calc R U . . .
H3B H 0.767433 -0.176848 0.739857 0.023 Uiso 1 1 calc R U . . .
C4 C 0.9013(2) -0.04915(16) 0.64086(8) 0.0181(3) Uani 1 1 d . . . . .
H4A H 1.036687 0.009035 0.623431 0.022 Uiso 1 1 calc R U . . .
H4B H 0.907382 -0.136457 0.611502 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6986(2) 0.06170(16) 0.62637(7) 0.0167(3) Uani 1 1 d . . . . .
H5A H 0.691403 0.148821 0.655894 0.020 Uiso 1 1 calc R U . . .
H5B H 0.562913 0.003493 0.643111 0.020 Uiso 1 1 calc R U . . .
C6 C 0.7020(2) 0.13100(16) 0.54496(7) 0.0172(3) Uani 1 1 d . . . . .
H6A H 0.835077 0.192142 0.528398 0.021 Uiso 1 1 calc R U . . .
H6B H 0.712630 0.044203 0.515086 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4946(2) 0.23781(16) 0.53192(7) 0.0165(3) Uani 1 1 d . . . . .
H7A H 0.361928 0.176998 0.550086 0.020 Uiso 1 1 calc R U . . .
H7B H 0.486554 0.325560 0.561114 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4888(2) 0.30556(16) 0.45153(8) 0.0171(3) Uani 1 1 d . . . . .
H8A H 0.614865 0.372577 0.432858 0.020 Uiso 1 1 calc R U . . .
H8B H 0.497796 0.220012 0.421000 0.020 Uiso 1 1 calc R U . . .
C9 C 0.2338(2) 0.47700(16) 0.38256(7) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.0298(2) 0.56357(16) 0.38509(8) 0.0168(3) Uani 1 1 d . . . . .
H10 H -0.065767 0.562928 0.430611 0.020 Uiso 1 1 calc R U . . .
C11 C -0.0334(2) 0.65053(16) 0.32124(8) 0.0158(3) Uani 1 1 d . . . . .
H11 H -0.173062 0.708908 0.323381 0.019 Uiso 1 1 calc R U . . .
C12 C 0.1053(2) 0.65392(16) 0.25337(7) 0.0149(3) Uani 1 1 d . . . . .
C13 C 0.3066(2) 0.56412(16) 0.25170(8) 0.0177(3) Uani 1 1 d . . . . .
H13 H 0.401037 0.562932 0.206036 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3726(2) 0.47607(16) 0.31544(8) 0.0175(3) Uani 1 1 d . . . . .
H14 H 0.510877 0.415910 0.313279 0.021 Uiso 1 1 calc R U . . .
C15 C 0.0383(2) 0.75333(15) 0.18633(8) 0.0146(3) Uani 1 1 d . . . . .
C16 C 0.1693(2) 0.79566(15) 0.12233(8) 0.0155(3) Uani 1 1 d . . . . .
H16 H 0.321282 0.758746 0.117848 0.019 Uiso 1 1 calc R U . . .
C17 C 0.0867(2) 0.89755(16) 0.05838(7) 0.0148(3) Uani 1 1 d . . . . .
C18 C 0.1644(2) 1.04957(16) 0.03661(7) 0.0150(3) Uani 1 1 d . . . . .
C19 C 0.3300(2) 1.10379(17) 0.07217(8) 0.0191(3) Uani 1 1 d . . . . .
H19 H 0.394210 1.034564 0.109706 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3966(3) 1.25307(18) 0.05291(9) 0.0249(3) Uani 1 1 d . . . . .
H20 H 0.509608 1.286370 0.076035 0.030 Uiso 1 1 calc R U . . .
C21 C -0.0730(2) 0.84575(16) 0.02137(7) 0.0155(3) Uani 1 1 d . . . . .
C22 C -0.1434(2) 0.68809(17) 0.03779(8) 0.0203(3) Uani 1 1 d . . . . .
H22 H -0.080812 0.615605 0.074596 0.024 Uiso 1 1 calc R U . . .
C23 C -0.2976(3) 0.64041(18) 0.00176(9) 0.0268(4) Uani 1 1 d . . . . .
H23 H -0.339980 0.534866 0.013137 0.032 Uiso 1 1 calc R U . . .
C24 C -0.1907(2) 0.81742(17) 0.19298(7) 0.0183(3) Uani 1 1 d . . . . .
N1 N -0.3707(2) 0.86884(17) 0.19988(7) 0.0282(3) Uani 1 1 d . . . . .
O1 O 0.28146(16) 0.39744(12) 0.44883(5) 0.0191(2) Uani 1 1 d . . . . .


_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
C1 C2 1.524(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.5272(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5286(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.5255(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.5290(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.5256(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5151(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O1 1.4362(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O1 1.3666(16) . ?
C9 C10 1.3927(19) . ?
C9 C14 1.396(2) . ?
C10 C11 1.3840(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.4038(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3929(19) . ?
C12 C15 1.4825(18) . ?
C13 C14 1.3920(19) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.344(2) . ?
C15 C24 1.4525(19) . ?
C16 C17 1.4836(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.4099(19) . ?
C17 C21 1.4107(19) . ?
C18 C19 1.4326(19) . ?
C18 C21 1.4366(18) 2_575 ?
C19 C20 1.360(2) . ?
C19 H19 0.9500 . ?
C20 C23 1.423(2) 2_575 ?
C20 H20 0.9500 . ?
C21 C22 1.4334(19) . ?
C22 C23 1.357(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N1 1.1448(19) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 114.08(12) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C4 112.18(12) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 114.02(11) . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 113.04(11) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 111.82(11) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 113.46(11) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
O1 C8 C7 106.19(11) . . ?
O1 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
O1 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
O1 C9 C10 115.21(12) . . ?
O1 C9 C14 124.82(12) . . ?
C10 C9 C14 119.97(12) . . ?
C11 C10 C9 119.95(12) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 121.11(13) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.08(12) . . ?
C13 C12 C15 121.77(12) . . ?
C11 C12 C15 120.14(12) . . ?
C14 C13 C12 121.49(13) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 119.39(13) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C16 C15 C24 117.48(12) . . ?
C16 C15 C12 126.88(12) . . ?
C24 C15 C12 115.55(12) . . ?
C15 C16 C17 122.82(12) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C21 120.27(12) . . ?
C18 C17 C16 118.99(12) . . ?
C21 C17 C16 120.70(12) . . ?
C17 C18 C19 121.39(12) . . ?
C17 C18 C21 119.67(12) . 2_575 ?
C19 C18 C21 118.92(12) . 2_575 ?
C20 C19 C18 120.87(13) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C23 120.24(14) . 2_575 ?
C19 C20 H20 119.9 . . ?
C23 C20 H20 119.9 2_575 . ?
C17 C21 C22 122.05(12) . . ?
C17 C21 C18 120.00(12) . 2_575 ?
C22 C21 C18 117.91(12) . 2_575 ?
C23 C22 C21 121.25(13) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C20 120.67(14) . 2_575 ?
C22 C23 H23 119.7 . . ?
C20 C23 H23 119.7 2_575 . ?
N1 C24 C15 178.31(15) . . ?
C9 O1 C8 119.05(10) . . ?

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
C1 C2 C3 C4 179.43(13) . . . . ?
C2 C3 C4 C5 179.45(12) . . . . ?
C3 C4 C5 C6 179.44(12) . . . . ?
C4 C5 C6 C7 178.49(11) . . . . ?
C5 C6 C7 C8 -178.50(11) . . . . ?
C6 C7 C8 O1 178.00(11) . . . . ?
O1 C9 C10 C11 179.01(12) . . . . ?
C14 C9 C10 C11 -1.0(2) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C10 C11 C12 C13 1.5(2) . . . . ?
C10 C11 C12 C15 -177.36(12) . . . . ?
C11 C12 C13 C14 -1.5(2) . . . . ?
C15 C12 C13 C14 177.33(12) . . . . ?
C12 C13 C14 C9 0.3(2) . . . . ?
O1 C9 C14 C13 -179.02(12) . . . . ?
C10 C9 C14 C13 1.0(2) . . . . ?
C13 C12 C15 C16 -14.3(2) . . . . ?
C11 C12 C15 C16 164.57(14) . . . . ?
C13 C12 C15 C24 169.27(12) . . . . ?
C11 C12 C15 C24 -11.91(18) . . . . ?
C24 C15 C16 C17 -2.9(2) . . . . ?
C12 C15 C16 C17 -179.28(12) . . . . ?
C15 C16 C17 C18 112.95(15) . . . . ?
C15 C16 C17 C21 -64.85(18) . . . . ?
C21 C17 C18 C19 -178.60(12) . . . . ?
C16 C17 C18 C19 3.59(19) . . . . ?
C21 C17 C18 C21 2.7(2) . . . 2_575 ?
C16 C17 C18 C21 -175.08(12) . . . 2_575 ?
C17 C18 C19 C20 -177.07(14) . . . . ?
C21 C18 C19 C20 1.6(2) 2_575 . . . ?
C18 C19 C20 C23 1.8(2) . . . 2_575 ?
C18 C17 C21 C22 174.95(12) . . . . ?
C16 C17 C21 C22 -7.3(2) . . . . ?
C18 C17 C21 C18 -2.7(2) . . . 2_575 ?
C16 C17 C21 C18 175.03(12) . . . 2_575 ?
C17 C21 C22 C23 179.83(14) . . . . ?
C18 C21 C22 C23 -2.4(2) 2_575 . . . ?
C21 C22 C23 C20 -0.9(2) . . . 2_575 ?
C10 C9 O1 C8 -179.73(11) . . . . ?
C14 C9 O1 C8 0.3(2) . . . . ?
C7 C8 O1 C9 178.13(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 O1 0.95 2.47 3.4116(17) 169.9 2_566 yes

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.056


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
_chemical_compound_source        No
_exptl_crystal_preparation       Luminescent
