# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_KB1802_0m
_database_code_depnum_ccdc_archive 'CCDC 2505929'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2025-11-26 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 F N2 O'
_chemical_formula_sum            'C26 H19 F N2 O'
_chemical_formula_weight         394.43

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   13.1319(9)
_cell_length_b                   7.4931(6)
_cell_length_c                   41.107(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4044.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2446
_cell_measurement_theta_min      2.516
_cell_measurement_theta_max      19.489

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6470
_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      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C7 HPAD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17671
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.517
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3534
_reflns_number_gt                1644
_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       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (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)+(0.0621P)²+0.1182P] 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         3534
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_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
F1 F -0.07091(13) 0.3156(3) 0.74399(4) 0.1046(7) Uani 1 1 d . . . . .
O1 O 0.21321(11) 0.3757(3) 0.61783(4) 0.0623(6) Uani 1 1 d . . . . .
N1 N 0.19039(17) 0.4335(4) 0.53304(5) 0.0748(9) Uani 1 1 d . . . . .
N2 N 0.15052(16) 0.4108(3) 0.56412(5) 0.0625(7) Uani 1 1 d . . . . .
C1 C 0.3613(2) 0.4493(6) 0.50868(7) 0.1068(15) Uani 1 1 d . . . . .
H1A H 0.346599 0.360231 0.492564 0.160 Uiso 1 1 calc R U . . .
H1B H 0.430323 0.436197 0.515958 0.160 Uiso 1 1 calc R U . . .
H1C H 0.352292 0.565830 0.499386 0.160 Uiso 1 1 calc R U . . .
C2 C 0.2906(2) 0.4272(5) 0.53689(6) 0.0700(10) Uani 1 1 d . . . . .
C3 C 0.31770(19) 0.3995(4) 0.56973(6) 0.0582(8) Uani 1 1 d . . . . .
C4 C 0.2273(2) 0.3921(4) 0.58541(6) 0.0559(8) Uani 1 1 d . . . . .
C5 C 0.0431(2) 0.4011(4) 0.56828(6) 0.0591(9) Uani 1 1 d . . . . .
C6 C -0.0189(2) 0.4885(5) 0.54652(6) 0.0785(11) Uani 1 1 d . . . . .
H6 H 0.009224 0.554619 0.529615 0.094 Uiso 1 1 calc R U . . .
C7 C -0.1237(3) 0.4770(6) 0.55004(8) 0.0948(13) Uani 1 1 d . . . . .
H7 H -0.165920 0.535354 0.535329 0.114 Uiso 1 1 calc R U . . .
C8 C -0.1657(2) 0.3799(6) 0.57509(9) 0.0932(13) Uani 1 1 d . . . . .
H8 H -0.236092 0.372473 0.577341 0.112 Uiso 1 1 calc R U . . .
C9 C -0.1028(2) 0.2939(5) 0.59679(8) 0.0824(11) Uani 1 1 d . . . . .
H9 H -0.130811 0.229122 0.613875 0.099 Uiso 1 1 calc R U . . .
C10 C 0.0017(2) 0.3030(4) 0.59340(7) 0.0667(9) Uani 1 1 d . . . . .
H10 H 0.043846 0.243420 0.607967 0.080 Uiso 1 1 calc R U . . .
C11 C 0.30203(17) 0.3586(4) 0.63757(6) 0.0501(8) Uani 1 1 d . . . . .
C12 C 0.40129(18) 0.3649(4) 0.62139(6) 0.0518(8) Uani 1 1 d . . . . .
C13 C 0.40873(19) 0.3842(4) 0.58885(6) 0.0606(9) Uani 1 1 d . . . . .
H13 H 0.472291 0.387667 0.578893 0.073 Uiso 1 1 calc R U . . .
C14 C 0.28413(19) 0.3334(4) 0.66921(6) 0.0542(8) Uani 1 1 d . . . . .
H14 H 0.342140 0.313940 0.681690 0.065 Uiso 1 1 calc R U . . .
C15 C 0.18895(19) 0.3313(4) 0.68752(6) 0.0520(8) Uani 1 1 d . . . . .
C16 C 0.09935(19) 0.4128(4) 0.67741(6) 0.0575(8) Uani 1 1 d . . . . .
H16 H 0.097652 0.470194 0.657355 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0123(2) 0.4106(4) 0.69656(7) 0.0674(9) Uani 1 1 d . . . . .
H17 H -0.046938 0.467256 0.689710 0.081 Uiso 1 1 calc R U . . .
C18 C 0.0157(3) 0.3237(5) 0.72553(7) 0.0716(10) Uani 1 1 d . . . . .
C19 C 0.1016(3) 0.2429(5) 0.73686(7) 0.0736(10) Uani 1 1 d . . . . .
H19 H 0.101781 0.185605 0.756931 0.088 Uiso 1 1 calc R U . . .
C20 C 0.1886(2) 0.2479(4) 0.71790(6) 0.0635(9) Uani 1 1 d . . . . .
H20 H 0.248004 0.194755 0.725526 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4960(2) 0.3520(4) 0.64106(6) 0.0524(8) Uani 1 1 d . . . . .
C22 C 0.57164(19) 0.2334(4) 0.63180(6) 0.0618(9) Uani 1 1 d . . . . .
H22 H 0.560997 0.160564 0.613791 0.074 Uiso 1 1 calc R U . . .
C23 C 0.6625(2) 0.2205(5) 0.64863(8) 0.0734(10) Uani 1 1 d . . . . .
H23 H 0.711749 0.138699 0.642139 0.088 Uiso 1 1 calc R U . . .
C24 C 0.6797(2) 0.3293(5) 0.67507(7) 0.0757(11) Uani 1 1 d . . . . .
H24 H 0.740713 0.321449 0.686467 0.091 Uiso 1 1 calc R U . . .
C25 C 0.6066(2) 0.4492(5) 0.68454(7) 0.0729(10) Uani 1 1 d . . . . .
H25 H 0.618227 0.523193 0.702318 0.087 Uiso 1 1 calc R U . . .
C26 C 0.5154(2) 0.4603(4) 0.66770(6) 0.0645(9) Uani 1 1 d . . . . .
H26 H 0.466284 0.541936 0.674378 0.077 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
F1 C18 1.369(3) . ?
O1 C4 1.351(3) . ?
O1 C11 1.427(3) . ?
N1 C2 1.326(3) . ?
N1 N2 1.391(3) . ?
N2 C4 1.343(3) . ?
N2 C5 1.423(3) . ?
C1 C2 1.495(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.412(3) . ?
C3 C4 1.352(3) . ?
C3 C13 1.435(3) . ?
C5 C6 1.375(4) . ?
C5 C10 1.379(4) . ?
C6 C7 1.386(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C14 1.335(3) . ?
C11 C12 1.464(3) . ?
C12 C13 1.349(3) . ?
C12 C21 1.487(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.459(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(3) . ?
C15 C20 1.396(3) . ?
C16 C17 1.388(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.386(3) . ?
C21 C26 1.387(4) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9300 . ?
C26 H26 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
C4 O1 C11 117.20(18) . . ?
C2 N1 N2 105.0(2) . . ?
C4 N2 N1 109.19(19) . . ?
C4 N2 C5 131.4(2) . . ?
N1 N2 C5 119.3(2) . . ?
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 . . ?
N1 C2 C3 111.7(2) . . ?
N1 C2 C1 121.3(2) . . ?
C3 C2 C1 127.0(3) . . ?
C4 C3 C2 103.9(2) . . ?
C4 C3 C13 117.9(2) . . ?
C2 C3 C13 138.2(2) . . ?
N2 C4 O1 123.3(2) . . ?
N2 C4 C3 110.2(2) . . ?
O1 C4 C3 126.5(2) . . ?
C6 C5 C10 120.5(3) . . ?
C6 C5 N2 119.0(3) . . ?
C10 C5 N2 120.6(3) . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 119.6(3) . . ?
C5 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C14 C11 O1 115.0(2) . . ?
C14 C11 C12 127.1(2) . . ?
O1 C11 C12 117.8(2) . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 C21 119.1(2) . . ?
C11 C12 C21 119.7(2) . . ?
C12 C13 C3 119.4(2) . . ?
C12 C13 H13 120.3 . . ?
C3 C13 H13 120.3 . . ?
C11 C14 C15 130.9(2) . . ?
C11 C14 H14 114.5 . . ?
C15 C14 H14 114.5 . . ?
C16 C15 C20 117.5(2) . . ?
C16 C15 C14 124.5(2) . . ?
C20 C15 C14 118.0(2) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 122.7(3) . . ?
C17 C18 F1 118.7(3) . . ?
C19 C18 F1 118.6(3) . . ?
C18 C19 C20 118.6(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C15 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 C26 117.4(2) . . ?
C22 C21 C12 119.5(3) . . ?
C26 C21 C12 123.0(3) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 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
C2 N1 N2 C4 0.1(4) . . . . ?
C2 N1 N2 C5 -176.6(3) . . . . ?
N2 N1 C2 C3 0.4(4) . . . . ?
N2 N1 C2 C1 -179.1(3) . . . . ?
N1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 178.7(3) . . . . ?
N1 C2 C3 C13 -178.5(4) . . . . ?
C1 C2 C3 C13 1.0(7) . . . . ?
N1 N2 C4 O1 176.9(3) . . . . ?
C5 N2 C4 O1 -6.9(5) . . . . ?
N1 N2 C4 C3 -0.7(4) . . . . ?
C5 N2 C4 C3 175.5(3) . . . . ?
C11 O1 C4 N2 -179.4(3) . . . . ?
C11 O1 C4 C3 -2.1(4) . . . . ?
C2 C3 C4 N2 0.9(4) . . . . ?
C13 C3 C4 N2 179.2(3) . . . . ?
C2 C3 C4 O1 -176.6(3) . . . . ?
C13 C3 C4 O1 1.6(5) . . . . ?
C4 N2 C5 C6 155.6(3) . . . . ?
N1 N2 C5 C6 -28.5(4) . . . . ?
C4 N2 C5 C10 -25.5(5) . . . . ?
N1 N2 C5 C10 150.3(3) . . . . ?
C10 C5 C6 C7 -0.1(5) . . . . ?
N2 C5 C6 C7 178.8(3) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C6 C5 C10 C9 -0.5(5) . . . . ?
N2 C5 C10 C9 -179.3(3) . . . . ?
C8 C9 C10 C5 0.8(5) . . . . ?
C4 O1 C11 C14 -176.7(3) . . . . ?
C4 O1 C11 C12 1.6(4) . . . . ?
C14 C11 C12 C13 177.3(3) . . . . ?
O1 C11 C12 C13 -0.7(4) . . . . ?
C14 C11 C12 C21 -3.4(5) . . . . ?
O1 C11 C12 C21 178.6(3) . . . . ?
C11 C12 C13 C3 0.2(5) . . . . ?
C21 C12 C13 C3 -179.1(3) . . . . ?
C4 C3 C13 C12 -0.6(5) . . . . ?
C2 C3 C13 C12 176.9(4) . . . . ?
O1 C11 C14 C15 -4.4(5) . . . . ?
C12 C11 C14 C15 177.6(3) . . . . ?
C11 C14 C15 C16 -22.5(5) . . . . ?
C11 C14 C15 C20 160.2(3) . . . . ?
C20 C15 C16 C17 -0.5(4) . . . . ?
C14 C15 C16 C17 -177.8(3) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C16 C17 C18 F1 -177.7(3) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
F1 C18 C19 C20 178.7(3) . . . . ?
C18 C19 C20 C15 -0.9(5) . . . . ?
C16 C15 C20 C19 1.5(4) . . . . ?
C14 C15 C20 C19 179.0(3) . . . . ?
C13 C12 C21 C22 -49.5(4) . . . . ?
C11 C12 C21 C22 131.2(3) . . . . ?
C13 C12 C21 C26 127.1(3) . . . . ?
C11 C12 C21 C26 -52.2(4) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
C12 C21 C22 C23 177.8(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
C12 C21 C26 C25 -177.2(3) . . . . ?

_refine_diff_density_max         0.147
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.035


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene and isopropanol'
