# Supplementary Information (SI) for Materials Advances.
# 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_aca_210_a
_database_code_depnum_ccdc_archive 'CCDC 2423273'
loop_
_audit_author_name
_audit_author_address
'Jose Antonio Paixao'
;University of Coimbra
Portugal
;
_audit_update_record             
;
2025-02-11 deposited with the CCDC.	2025-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 9-(naphthalen-1-yl)-12H-isoindolo[2,1-a]perimidin-12-one
;
_chemical_name_common            ?
_chemical_melting_point          496.1-496.6
_chemical_formula_moiety         'C28 H16 N2 O'
_chemical_formula_sum            'C28 H16 N2 O'
_chemical_formula_weight         396.43

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.882(2)
_cell_length_b                   6.2974(9)
_cell_length_c                   21.093(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.747(8)
_cell_angle_gamma                90
_cell_volume                     1935.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8706
_cell_measurement_theta_min      5.280
_cell_measurement_theta_max      50.046

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
Bruker APEXII CCD area-detector diffractometer  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29178
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.382
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4821
_reflns_number_gt                2642
_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       'APEXIII (Bruker AXS, 2016)'
_computing_cell_refinement       'APEXIII (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_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)+(0.0529P)²+0.1196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4821
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.12917(8) 0.3629(2) 0.48709(6) 0.0534(4) Uani 1 1 d . . . . .
N1 N 0.16280(9) 0.5618(2) 0.40215(6) 0.0360(4) Uani 1 1 d . . . . .
N2 N 0.23550(9) 0.6808(2) 0.31743(7) 0.0375(4) Uani 1 1 d . . . . .
C1 C 0.36682(13) 0.0047(3) 0.43863(9) 0.0452(5) Uani 1 1 d . . . . .
H1 H 0.394794 -0.119008 0.457005 0.054 Uiso 1 1 calc R U . . .
C2 C 0.40086(11) 0.1037(3) 0.38924(8) 0.0386(4) Uani 1 1 d . . . . .
C3 C 0.35897(12) 0.2871(3) 0.36111(9) 0.0392(4) Uani 1 1 d . . . . .
H3 H 0.380689 0.355493 0.328144 0.047 Uiso 1 1 calc R U . . .
C4 C 0.28449(11) 0.3657(3) 0.38309(8) 0.0341(4) Uani 1 1 d . . . . .
C5 C 0.25226(11) 0.2678(3) 0.43260(8) 0.0360(4) Uani 1 1 d . . . . .
C6 C 0.29276(12) 0.0852(3) 0.46099(9) 0.0444(5) Uani 1 1 d . . . . .
H6 H 0.270927 0.018268 0.494153 0.053 Uiso 1 1 calc R U . . .
C7 C 0.22777(11) 0.5514(3) 0.36244(8) 0.0345(4) Uani 1 1 d . . . . .
C8 C 0.17426(12) 0.3923(3) 0.44636(8) 0.0385(4) Uani 1 1 d . . . . .
C9 C 0.17409(11) 0.8537(3) 0.30755(8) 0.0363(4) Uani 1 1 d . . . . .
C10 C 0.10712(11) 0.8791(3) 0.34609(8) 0.0354(4) Uani 1 1 d . . . . .
C11 C 0.09830(11) 0.7295(3) 0.39428(8) 0.0374(4) Uani 1 1 d . . . . .
C12 C 0.03178(12) 0.7514(3) 0.43021(9) 0.0478(5) Uani 1 1 d . . . . .
H12 H 0.025735 0.651204 0.461470 0.057 Uiso 1 1 calc R U . . .
C13 C -0.02705(13) 0.9276(3) 0.41898(10) 0.0530(5) Uani 1 1 d . . . . .
H13 H -0.072735 0.942309 0.442897 0.064 Uiso 1 1 calc R U . . .
C14 C -0.01908(12) 1.0766(3) 0.37433(9) 0.0494(5) Uani 1 1 d . . . . .
H14 H -0.058142 1.193411 0.368787 0.059 Uiso 1 1 calc R U . . .
C15 C 0.04797(11) 1.0567(3) 0.33602(8) 0.0395(4) Uani 1 1 d . . . . .
C16 C 0.05795(12) 1.2036(3) 0.28779(9) 0.0469(5) Uani 1 1 d . . . . .
H16 H 0.020272 1.322774 0.281115 0.056 Uiso 1 1 calc R U . . .
C17 C 0.12173(13) 1.1746(3) 0.25076(10) 0.0495(5) Uani 1 1 d . . . . .
H17 H 0.126487 1.272735 0.218662 0.059 Uiso 1 1 calc R U . . .
C18 C 0.18022(12) 0.9990(3) 0.26040(9) 0.0447(5) Uani 1 1 d . . . . .
H18 H 0.223499 0.980686 0.234669 0.054 Uiso 1 1 calc R U . . .
C19 C 0.47996(12) 0.0119(3) 0.36519(8) 0.0384(4) Uani 1 1 d . . . . .
C20 C 0.56613(12) 0.1186(3) 0.37651(8) 0.0384(4) Uani 1 1 d . . . . .
C21 C 0.58355(13) 0.3066(3) 0.41314(9) 0.0476(5) Uani 1 1 d . . . . .
H21 H 0.537122 0.366550 0.430871 0.057 Uiso 1 1 calc R U . . .
C22 C 0.66734(15) 0.4019(4) 0.42295(10) 0.0620(6) Uani 1 1 d . . . . .
H22 H 0.677504 0.526217 0.447167 0.074 Uiso 1 1 calc R U . . .
C23 C 0.73783(15) 0.3149(4) 0.39706(12) 0.0706(7) Uani 1 1 d . . . . .
H23 H 0.794922 0.380864 0.404179 0.085 Uiso 1 1 calc R U . . .
C24 C 0.72368(14) 0.1351(4) 0.36161(11) 0.0646(6) Uani 1 1 d . . . . .
H24 H 0.771319 0.079110 0.344326 0.078 Uiso 1 1 calc R U . . .
C25 C 0.63822(12) 0.0304(3) 0.35026(9) 0.0464(5) Uani 1 1 d . . . . .
C26 C 0.62268(15) -0.1585(3) 0.31417(10) 0.0558(6) Uani 1 1 d . . . . .
H93 H 0.669827 -0.216424 0.296771 0.067 Uiso 1 1 calc R U . . .
C27 C 0.54052(14) -0.2571(3) 0.30434(10) 0.0562(6) Uani 1 1 d . . . . .
H27 H 0.531545 -0.382015 0.280368 0.067 Uiso 1 1 calc R U . . .
C28 C 0.46895(13) -0.1723(3) 0.33001(10) 0.0490(5) Uani 1 1 d . . . . .
H28 H 0.412750 -0.242168 0.323087 0.059 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 C8 1.2074(19) . ?
N1 C7 1.404(2) . ?
N1 C8 1.405(2) . ?
N1 C11 1.414(2) . ?
N2 C7 1.274(2) . ?
N2 C9 1.410(2) . ?
C1 C6 1.380(2) . ?
C1 C2 1.395(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(2) . ?
C2 C19 1.490(2) . ?
C3 C4 1.378(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(2) . ?
C4 C7 1.456(2) . ?
C5 C6 1.378(2) . ?
C5 C8 1.478(2) . ?
C6 H6 0.9300 . ?
C9 C18 1.368(2) . ?
C9 C10 1.417(2) . ?
C10 C11 1.411(2) . ?
C10 C15 1.412(2) . ?
C11 C12 1.371(2) . ?
C12 C13 1.404(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.352(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.412(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(3) . ?
C16 C17 1.359(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C28 1.369(3) . ?
C19 C20 1.424(2) . ?
C20 C21 1.409(3) . ?
C20 C25 1.417(2) . ?
C21 C22 1.361(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.350(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.406(3) . ?
C26 C27 1.349(3) . ?
C26 H93 0.9300 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

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 N1 C8 110.82(13) . . ?
C7 N1 C11 119.89(14) . . ?
C8 N1 C11 129.29(14) . . ?
C7 N2 C9 116.74(14) . . ?
C6 C1 C2 121.86(17) . . ?
C6 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.45(16) . . ?
C3 C2 C19 119.66(16) . . ?
C1 C2 C19 120.87(16) . . ?
C4 C3 C2 118.53(16) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.42(16) . . ?
C3 C4 C7 130.18(16) . . ?
C5 C4 C7 108.40(14) . . ?
C6 C5 C4 120.88(16) . . ?
C6 C5 C8 130.50(16) . . ?
C4 C5 C8 108.62(15) . . ?
C5 C6 C1 117.84(16) . . ?
C5 C6 H6 121.1 . . ?
C1 C6 H6 121.1 . . ?
N2 C7 N1 126.35(15) . . ?
N2 C7 C4 126.98(15) . . ?
N1 C7 C4 106.66(14) . . ?
O1 C8 N1 125.39(16) . . ?
O1 C8 C5 129.12(17) . . ?
N1 C8 C5 105.49(14) . . ?
C18 C9 N2 119.13(16) . . ?
C18 C9 C10 120.03(16) . . ?
N2 C9 C10 120.84(15) . . ?
C11 C10 C15 119.37(15) . . ?
C11 C10 C9 121.14(15) . . ?
C15 C10 C9 119.49(16) . . ?
C12 C11 C10 120.97(17) . . ?
C12 C11 N1 124.03(17) . . ?
C10 C11 N1 115.00(14) . . ?
C11 C12 C13 118.82(18) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 121.75(18) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 120.64(18) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 123.15(17) . . ?
C16 C15 C10 118.43(16) . . ?
C14 C15 C10 118.42(17) . . ?
C17 C16 C15 121.10(17) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.70(18) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C9 C18 C17 120.23(17) . . ?
C9 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C28 C19 C20 119.67(16) . . ?
C28 C19 C2 119.85(17) . . ?
C20 C19 C2 120.44(16) . . ?
C21 C20 C25 118.30(17) . . ?
C21 C20 C19 123.19(16) . . ?
C25 C20 C19 118.51(17) . . ?
C22 C21 C20 120.97(19) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.3(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 122.07(19) . . ?
C26 C25 C20 119.27(18) . . ?
C24 C25 C20 118.65(19) . . ?
C27 C26 C25 121.11(18) . . ?
C27 C26 H93 119.4 . . ?
C25 C26 H93 119.4 . . ?
C26 C27 C28 120.23(19) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C19 C28 C27 121.21(18) . . ?
C19 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?

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 C1 C2 C3 -0.6(3) . . . . ?
C6 C1 C2 C19 -179.02(17) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C19 C2 C3 C4 178.35(16) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C4 C7 -179.52(17) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C7 C4 C5 C6 179.20(16) . . . . ?
C3 C4 C5 C8 178.31(16) . . . . ?
C7 C4 C5 C8 -1.32(19) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C8 C5 C6 C1 -178.89(18) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C9 N2 C7 N1 1.5(2) . . . . ?
C9 N2 C7 C4 -178.03(15) . . . . ?
C8 N1 C7 N2 179.74(16) . . . . ?
C11 N1 C7 N2 -0.7(3) . . . . ?
C8 N1 C7 C4 -0.63(18) . . . . ?
C11 N1 C7 C4 178.94(13) . . . . ?
C3 C4 C7 N2 1.3(3) . . . . ?
C5 C4 C7 N2 -179.16(17) . . . . ?
C3 C4 C7 N1 -178.36(17) . . . . ?
C5 C4 C7 N1 1.22(18) . . . . ?
C7 N1 C8 O1 178.67(17) . . . . ?
C11 N1 C8 O1 -0.9(3) . . . . ?
C7 N1 C8 C5 -0.15(18) . . . . ?
C11 N1 C8 C5 -179.67(15) . . . . ?
C6 C5 C8 O1 1.6(3) . . . . ?
C4 C5 C8 O1 -177.84(18) . . . . ?
C6 C5 C8 N1 -179.66(17) . . . . ?
C4 C5 C8 N1 0.92(18) . . . . ?
C7 N2 C9 C18 179.13(16) . . . . ?
C7 N2 C9 C10 -0.3(2) . . . . ?
C18 C9 C10 C11 178.87(16) . . . . ?
N2 C9 C10 C11 -1.7(2) . . . . ?
C18 C9 C10 C15 -0.9(2) . . . . ?
N2 C9 C10 C15 178.55(15) . . . . ?
C15 C10 C11 C12 1.7(3) . . . . ?
C9 C10 C11 C12 -178.14(17) . . . . ?
C15 C10 C11 N1 -177.82(14) . . . . ?
C9 C10 C11 N1 2.4(2) . . . . ?
C7 N1 C11 C12 179.22(17) . . . . ?
C8 N1 C11 C12 -1.3(3) . . . . ?
C7 N1 C11 C10 -1.3(2) . . . . ?
C8 N1 C11 C10 178.17(15) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
N1 C11 C12 C13 178.50(16) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C16 178.37(17) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C11 C10 C15 C16 179.99(16) . . . . ?
C9 C10 C15 C16 -0.2(2) . . . . ?
C11 C10 C15 C14 -0.8(2) . . . . ?
C9 C10 C15 C14 179.03(16) . . . . ?
C14 C15 C16 C17 -178.02(18) . . . . ?
C10 C15 C16 C17 1.2(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
N2 C9 C18 C17 -178.37(16) . . . . ?
C10 C9 C18 C17 1.1(3) . . . . ?
C16 C17 C18 C9 -0.2(3) . . . . ?
C3 C2 C19 C28 -108.1(2) . . . . ?
C1 C2 C19 C28 70.3(2) . . . . ?
C3 C2 C19 C20 69.6(2) . . . . ?
C1 C2 C19 C20 -112.0(2) . . . . ?
C28 C19 C20 C21 -178.86(17) . . . . ?
C2 C19 C20 C21 3.5(3) . . . . ?
C28 C19 C20 C25 0.5(2) . . . . ?
C2 C19 C20 C25 -177.20(16) . . . . ?
C25 C20 C21 C22 0.2(3) . . . . ?
C19 C20 C21 C22 179.55(17) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 -179.2(2) . . . . ?
C23 C24 C25 C20 0.5(3) . . . . ?
C21 C20 C25 C26 179.29(16) . . . . ?
C19 C20 C25 C26 -0.1(3) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C19 C20 C25 C24 -179.72(17) . . . . ?
C24 C25 C26 C27 179.4(2) . . . . ?
C20 C25 C26 C27 -0.2(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C20 C19 C28 C27 -0.6(3) . . . . ?
C2 C19 C28 C27 177.08(17) . . . . ?
C26 C27 C28 C19 0.3(3) . . . . ?

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
C12 H12 O1 0.93 2.37 2.969(2) 121.9 . yes

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.042

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diclhoromethane/hexane'
