# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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 2208185'
loop_
_audit_author_name
_audit_author_address
'Reji Thomas'
;Department of Chemistry Farook College Kozhikode
India
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2023-06-20 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-(hexyloxy)phenyl)acrylonitrile)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H52 N2 O2'
_chemical_formula_sum            'C56 H52 N2 O2'
_chemical_formula_weight         784.99

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                   6.3607(3)
_cell_length_b                   7.3751(3)
_cell_length_c                   24.3886(13)
_cell_angle_alpha                83.237(2)
_cell_angle_beta                 89.608(2)
_cell_angle_gamma                82.976(2)
_cell_volume                     1127.57(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.10
_exptl_crystal_description       plate
_exptl_crystal_colour            green


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             418
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4557
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42195
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0555
_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       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.829
_diffrn_reflns_theta_max         25.496
_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             4190
_reflns_number_gt                3484
_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 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_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)+(0.0988P)²+0.3126P] 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       0.038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4190
_refine_ls_number_parameters     273
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_gt          0.1649
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.013
_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 0.0229(3) 1.5704(2) 0.58763(7) 0.0446(4) Uani 1 1 d . U . . .
H1 H -0.073951 1.553054 0.615932 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2013(3) 1.4492(2) 0.58604(7) 0.0404(4) Uani 1 1 d . U . . .
H2 H 0.225542 1.350556 0.613645 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3525(2) 1.47007(19) 0.54287(6) 0.0341(4) Uani 1 1 d . U . . .
C4 C 0.5367(2) 1.34293(19) 0.54041(6) 0.0343(4) Uani 1 1 d . U . . .
C5 C 0.6853(2) 1.37261(19) 0.49826(6) 0.0336(4) Uani 1 1 d . U . . .
C6 C 0.8755(2) 1.2489(2) 0.49440(7) 0.0398(4) Uani 1 1 d . U . . .
H6 H 0.902820 1.146575 0.520647 0.048 Uiso 1 1 calc R U . . .
C7 C 1.0162(2) 1.2777(2) 0.45342(7) 0.0439(4) Uani 1 1 d . U . . .
H7 H 1.139735 1.196606 0.452277 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5632(2) 1.1725(2) 0.58056(6) 0.0355(4) Uani 1 1 d . U . . .
C9 C 0.4276(3) 1.0401(2) 0.57707(7) 0.0438(4) Uani 1 1 d . U . . .
H9 H 0.324907 1.058224 0.549364 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4429(3) 0.8826(2) 0.61394(8) 0.0452(4) Uani 1 1 d . U . . .
H10 H 0.348507 0.797371 0.610909 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5961(2) 0.8475(2) 0.65572(7) 0.0406(4) Uani 1 1 d . U . . .
C12 C 0.7331(3) 0.9801(2) 0.65907(8) 0.0500(5) Uani 1 1 d . U . . .
H12 H 0.837541 0.961313 0.686341 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7151(3) 1.1390(2) 0.62234(8) 0.0471(4) Uani 1 1 d . U . . .
H13 H 0.807264 1.225844 0.625681 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5992(3) 0.6722(2) 0.69085(7) 0.0471(4) Uani 1 1 d . U . . .
H14 H 0.477786 0.615254 0.687907 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7442(3) 0.5777(2) 0.72658(7) 0.0478(4) Uani 1 1 d . U . . .
C16 C 0.7208(3) 0.3941(3) 0.75671(8) 0.0532(5) Uani 1 1 d . U . . .
C17 C 0.5337(3) 0.3177(3) 0.75687(11) 0.0751(7) Uani 1 1 d . U . . .
H17 H 0.417545 0.383779 0.737734 0.090 Uiso 1 1 calc R U . . .
C18 C 0.5124(4) 0.1458(3) 0.78453(11) 0.0787(7) Uani 1 1 d . U . . .
H18 H 0.383767 0.098380 0.783476 0.094 Uiso 1 1 calc R U . . .
C19 C 0.6788(4) 0.0461(3) 0.81322(10) 0.0712(6) Uani 1 1 d . U . . .
C20 C 0.8677(5) 0.1152(4) 0.81202(15) 0.1032(11) Uani 1 1 d . U . . .
H20 H 0.984861 0.045828 0.829826 0.124 Uiso 1 1 calc R U . . .
C21 C 0.8875(4) 0.2872(4) 0.78466(13) 0.0893(9) Uani 1 1 d . U . . .
H21 H 1.017857 0.332041 0.785166 0.107 Uiso 1 1 calc R U . . .
C22 C 0.9404(3) 0.6479(3) 0.73581(9) 0.0601(5) Uani 1 1 d . U . . .
C23 C 0.4819(5) -0.1974(4) 0.84769(12) 0.0881(8) Uani 1 1 d . U . . .
H23A H 0.432063 -0.220173 0.811919 0.106 Uiso 1 1 calc R U . . .
H23B H 0.375852 -0.111798 0.862978 0.106 Uiso 1 1 calc R U . . .
C24 C 0.5177(6) -0.3763(4) 0.88594(14) 0.1075(10) Uani 1 1 d . U . . .
H24A H 0.624315 -0.460072 0.870104 0.129 Uiso 1 1 calc R U . . .
H24B H 0.571970 -0.351739 0.921050 0.129 Uiso 1 1 calc R U . . .
C25 C 0.3247(8) -0.4654(6) 0.89565(18) 0.1419(15) Uani 1 1 d . U . . .
H25A H 0.269743 -0.488120 0.860424 0.170 Uiso 1 1 calc R U . . .
H25B H 0.218845 -0.381635 0.911751 0.170 Uiso 1 1 calc R U . . .
C26 C 0.3573(11) -0.6458(7) 0.9333(2) 0.187(2) Uani 1 1 d . U . . .
H26A H 0.417859 -0.624208 0.968041 0.224 Uiso 1 1 calc R U . . .
H26B H 0.458444 -0.731539 0.916492 0.224 Uiso 1 1 calc R U . . .
C27 C 0.1548(16) -0.7331(11) 0.9451(4) 0.306(5) Uani 1 1 d . U . . .
H27A H 0.053737 -0.651674 0.963559 0.367 Uiso 1 1 calc R U . . .
H27B H 0.091478 -0.755613 0.910900 0.367 Uiso 1 1 calc R U . . .
C28 C 0.209(3) -0.9061(15) 0.9804(5) 0.469(10) Uani 1 1 d . U . . .
H28A H 0.147393 -1.002322 0.965544 0.704 Uiso 1 1 calc R U . . .
H28B H 0.156151 -0.894077 1.016916 0.704 Uiso 1 1 calc R U . . .
H28C H 0.360604 -0.935927 0.982061 0.704 Uiso 1 1 calc R U . . .
N1 N 1.0998(3) 0.6975(3) 0.74354(11) 0.0897(7) Uani 1 1 d . U . . .
O1 O 0.6745(3) -0.1233(2) 0.84201(9) 0.0994(7) Uani 1 1 d . 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
C1 C2 1.360(2) . ?
C1 C7 1.411(2) 2_686 ?
C1 H1 0.9300 . ?
C2 C3 1.428(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(2) . ?
C3 C5 1.439(2) 2_686 ?
C4 C5 1.408(2) . ?
C4 C8 1.493(2) . ?
C5 C6 1.433(2) . ?
C6 C7 1.352(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.389(2) . ?
C8 C9 1.389(2) . ?
C9 C10 1.377(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(2) . ?
C11 C14 1.463(2) . ?
C12 C13 1.382(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.344(2) . ?
C14 H14 0.9300 . ?
C15 C22 1.437(3) . ?
C15 C16 1.486(2) . ?
C16 C21 1.375(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.386(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.360(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(4) . ?
C19 O1 1.362(3) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N1 1.143(3) . ?
C23 O1 1.401(3) . ?
C23 C24 1.517(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.467(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.518(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.520(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.458(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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 C7 120.36(15) . 2_686 ?
C2 C1 H1 119.8 . . ?
C7 C1 H1 119.8 2_686 . ?
C1 C2 C3 121.42(15) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 121.76(14) . . ?
C4 C3 C5 120.11(14) . 2_686 ?
C2 C3 C5 118.12(13) . 2_686 ?
C5 C4 C3 119.83(14) . . ?
C5 C4 C8 120.94(13) . . ?
C3 C4 C8 119.11(13) . . ?
C4 C5 C6 121.90(14) . . ?
C4 C5 C3 120.05(13) . 2_686 ?
C6 C5 C3 118.05(14) . 2_686 ?
C7 C6 C5 121.42(15) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C1 120.60(14) . 2_686 ?
C6 C7 H7 119.7 . . ?
C1 C7 H7 119.7 2_686 . ?
C13 C8 C9 117.47(14) . . ?
C13 C8 C4 123.54(13) . . ?
C9 C8 C4 118.98(13) . . ?
C10 C9 C8 121.09(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 121.73(15) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 117.19(15) . . ?
C10 C11 C14 116.08(15) . . ?
C12 C11 C14 126.71(15) . . ?
C13 C12 C11 120.76(15) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 121.76(15) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
C15 C14 C11 132.22(17) . . ?
C15 C14 H14 113.9 . . ?
C11 C14 H14 113.9 . . ?
C14 C15 C22 120.55(16) . . ?
C14 C15 C16 123.78(17) . . ?
C22 C15 C16 115.61(15) . . ?
C21 C16 C17 115.79(19) . . ?
C21 C16 C15 121.80(19) . . ?
C17 C16 C15 122.37(17) . . ?
C16 C17 C18 122.4(2) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 O1 116.4(2) . . ?
C18 C19 O1 125.0(2) . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 122.1(2) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
N1 C22 C15 177.6(2) . . ?
O1 C23 C24 108.2(2) . . ?
O1 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O1 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C25 C24 C23 113.1(3) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 114.0(4) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 113.6(6) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 107.9(9) . . ?
C28 C27 H27A 110.1 . . ?
C26 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 O1 C23 119.2(2) . . ?

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 -0.7(2) 2_686 . . . ?
C1 C2 C3 C4 -178.93(14) . . . . ?
C1 C2 C3 C5 2.1(2) . . . 2_686 ?
C2 C3 C4 C5 -177.65(13) . . . . ?
C5 C3 C4 C5 1.3(2) 2_686 . . . ?
C2 C3 C4 C8 6.3(2) . . . . ?
C5 C3 C4 C8 -174.71(12) 2_686 . . . ?
C3 C4 C5 C6 179.27(13) . . . . ?
C8 C4 C5 C6 -4.8(2) . . . . ?
C3 C4 C5 C3 -1.3(2) . . . 2_686 ?
C8 C4 C5 C3 174.64(12) . . . 2_686 ?
C4 C5 C6 C7 179.32(14) . . . . ?
C3 C5 C6 C7 -0.1(2) 2_686 . . . ?
C5 C6 C7 C1 -1.3(2) . . . 2_686 ?
C5 C4 C8 C13 72.5(2) . . . . ?
C3 C4 C8 C13 -111.56(18) . . . . ?
C5 C4 C8 C9 -108.61(17) . . . . ?
C3 C4 C8 C9 67.4(2) . . . . ?
C13 C8 C9 C10 0.5(3) . . . . ?
C4 C8 C9 C10 -178.53(15) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C9 C10 C11 C14 -178.00(16) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C14 C11 C12 C13 178.65(17) . . . . ?
C11 C12 C13 C8 -0.7(3) . . . . ?
C9 C8 C13 C12 0.4(3) . . . . ?
C4 C8 C13 C12 179.30(16) . . . . ?
C10 C11 C14 C15 164.8(2) . . . . ?
C12 C11 C14 C15 -13.7(3) . . . . ?
C11 C14 C15 C22 0.1(3) . . . . ?
C11 C14 C15 C16 -176.82(18) . . . . ?
C14 C15 C16 C21 167.6(2) . . . . ?
C22 C15 C16 C21 -9.5(3) . . . . ?
C14 C15 C16 C17 -10.1(3) . . . . ?
C22 C15 C16 C17 172.8(2) . . . . ?
C21 C16 C17 C18 1.5(4) . . . . ?
C15 C16 C17 C18 179.4(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 -2.9(5) . . . . ?
C17 C18 C19 O1 179.6(3) . . . . ?
C18 C19 C20 C21 3.3(5) . . . . ?
O1 C19 C20 C21 -179.0(3) . . . . ?
C17 C16 C21 C20 -1.1(4) . . . . ?
C15 C16 C21 C20 -179.0(3) . . . . ?
C19 C20 C21 C16 -1.3(5) . . . . ?
O1 C23 C24 C25 179.1(3) . . . . ?
C23 C24 C25 C26 179.4(4) . . . . ?
C24 C25 C26 C27 177.6(5) . . . . ?
C25 C26 C27 C28 178.7(8) . . . . ?
C20 C19 O1 C23 176.1(3) . . . . ?
C18 C19 O1 C23 -6.3(4) . . . . ?
C24 C23 O1 C19 -174.4(2) . . . . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.068



# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This is because of librational motion of hexyloxy side chain
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethylacetate'
_chemical_compound_source        NA
_exptl_crystal_preparation       Luminescent
