# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2022

####################################################################### 
# 
# 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. 
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#######################################################################

data_DFP25DFT
_database_code_depnum_ccdc_archive 'CCDC 2164890'
loop_
_audit_author_name
_audit_author_address
'Hideki Saitoh'
;Saitama University
Japan
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_chemical_name_systematic        
3'-((2,3-difluoro-4-(pentyloxy)phenyl)ethynyl)-4'-ethoxy-2,3-difluoro-1,1'-biphenyl
_chemical_name_common            
;
5'-(2,3-difluorophenyl)-2'-ethoxy-4-pentyloxy-2,3-difluorotolane
;
_chemical_formula_moiety         'C27 H24 F4 O2'
_chemical_formula_sum            'C27 H24 F4 O2'
_chemical_formula_iupac          'C27 H24 F4 O2'
_chemical_formula_weight         456.46

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7001(2)
_cell_length_b                   26.8744(7)
_cell_length_c                   11.3043(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.2084(5)
_cell_angle_gamma                90
_cell_volume                     2309.12(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9242
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      25.68
_cell_measurement_temperature    295.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952

_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      295.(2)

_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker Smart Apex'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.366

_diffrn_reflns_number            28323
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             4722
_reflns_number_gt                3631
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1262
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         4722
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    refall
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+0.3020P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0046(11)

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2979(2) 0.38996(5) 0.48449(15) 0.0653(4) Uani d . . . 1 . .
C C2 0.3286(2) 0.35297(5) 0.43356(15) 0.0639(4) Uani d . . . 1 . .
C C3 0.26271(19) 0.43745(5) 0.53365(14) 0.0614(4) Uani d . . . 1 . .
C C4 0.2075(2) 0.44281(5) 0.64347(15) 0.0701(4) Uani d . . . 1 . .
C C5 0.1755(2) 0.48860(6) 0.68837(14) 0.0685(4) Uani d . . . 1 . .
C C6 0.1945(2) 0.53167(5) 0.62464(13) 0.0594(3) Uani d . . . 1 . .
C C7 0.2472(2) 0.52724(6) 0.51399(15) 0.0669(4) Uani d . . . 1 . .
C C8 0.2802(2) 0.48084(6) 0.46977(15) 0.0679(4) Uani d . . . 1 . .
C C9 0.36043(18) 0.31181(5) 0.35895(14) 0.0596(3) Uani d . . . 1 . .
C C10 0.3895(2) 0.32189(5) 0.24162(15) 0.0634(4) Uani d . . . 1 . .
C C11 0.4146(2) 0.28263(6) 0.16674(16) 0.0692(4) Uani d . . . 1 . .
C C12 0.4109(2) 0.23414(6) 0.20679(14) 0.0663(4) Uani d . . . 1 . .
C C13 0.38312(19) 0.22299(5) 0.32225(13) 0.0580(3) Uani d . . . 1 . .
C C14 0.35833(19) 0.26264(5) 0.39742(14) 0.0585(3) Uani d . . . 1 . .
C C15 0.37775(19) 0.17091(5) 0.36615(13) 0.0590(3) Uani d . . . 1 . .
C C16 0.2963(2) 0.13308(6) 0.29485(14) 0.0702(4) Uani d . . . 1 . .
C C17 0.2842(3) 0.08547(6) 0.33803(17) 0.0836(5) Uani d . . . 1 . .
C C18 0.3555(3) 0.07319(7) 0.45265(19) 0.0879(6) Uani d . . . 1 . .
C C19 0.4381(3) 0.10980(7) 0.52527(18) 0.0815(5) Uani d . . . 1 . .
C C20 0.4486(2) 0.15782(6) 0.48297(15) 0.0688(4) Uani d . . . 1 . .
C C21 0.4233(3) 0.38400(7) 0.09410(19) 0.0816(5) Uani d . . . 1 . .
C C22 0.4181(5) 0.43989(9) 0.0876(3) 0.1079(8) Uani d . . . 1 . .
C C23 0.1731(2) 0.62047(5) 0.61538(15) 0.0614(4) Uani d . . . 1 . .
C C24 0.1287(2) 0.66118(5) 0.69702(14) 0.0604(4) Uani d . . . 1 . .
C C25 0.1307(2) 0.71291(5) 0.64425(14) 0.0608(4) Uani d . . . 1 . .
C C26 0.1040(2) 0.75274(6) 0.73497(16) 0.0671(4) Uani d . . . 1 . .
C C27 0.1046(3) 0.80503(7) 0.6861(2) 0.0850(5) Uani d . . . 1 . .
F F1 0.1828(2) 0.40239(4) 0.70868(12) 0.1139(5) Uani d . . . 1 . .
F F2 0.1227(2) 0.49188(4) 0.79609(10) 0.1085(4) Uani d . . . 1 . .
F F3 0.22113(17) 0.14173(4) 0.18050(9) 0.0950(4) Uani d . . . 1 . .
F F4 0.1974(2) 0.05109(4) 0.26409(12) 0.1270(5) Uani d . . . 1 . .
H H1 0.259(2) 0.5556(7) 0.4686(16) 0.078(5) Uiso d . . . 1 . .
H H2 0.315(2) 0.4790(7) 0.3916(17) 0.083(5) Uiso d . . . 1 . .
H H3 0.438(2) 0.2892(6) 0.0870(17) 0.076(5) Uiso d . . . 1 . .
H H4 0.430(2) 0.2079(6) 0.1516(16) 0.076(5) Uiso d . . . 1 . .
H H5 0.3345(18) 0.2558(5) 0.4785(14) 0.059(4) Uiso d . . . 1 . .
H H6 0.347(3) 0.0403(8) 0.4777(19) 0.104(7) Uiso d . . . 1 . .
H H7 0.488(3) 0.1012(7) 0.605(2) 0.094(6) Uiso d . . . 1 . .
H H8 0.507(2) 0.1831(6) 0.5332(15) 0.068(4) Uiso d . . . 1 . .
H H9 0.534(3) 0.3706(8) 0.0805(19) 0.101(7) Uiso d . . . 1 . .
H H10 0.330(3) 0.3695(7) 0.0351(19) 0.090(6) Uiso d . . . 1 . .
H H11 0.507(4) 0.4565(10) 0.150(3) 0.152(11) Uiso d . . . 1 . .
H H12 0.304(4) 0.4520(9) 0.105(2) 0.115(8) Uiso d . . . 1 . .
H H13 0.432(3) 0.4496(10) 0.010(3) 0.131(9) Uiso d . . . 1 . .
H H14 0.298(2) 0.6242(5) 0.5996(13) 0.063(4) Uiso d . . . 1 . .
H H15 0.087(2) 0.6193(6) 0.5415(16) 0.070(4) Uiso d . . . 1 . .
H H16 0.219(2) 0.6605(6) 0.7716(16) 0.075(5) Uiso d . . . 1 . .
H H17 0.010(2) 0.6534(6) 0.7169(14) 0.065(4) Uiso d . . . 1 . .
H H18 0.246(2) 0.7185(6) 0.6174(14) 0.070(5) Uiso d . . . 1 . .
H H19 0.035(2) 0.7147(6) 0.5750(16) 0.068(4) Uiso d . . . 1 . .
H H20 0.196(2) 0.7495(6) 0.8038(16) 0.074(5) Uiso d . . . 1 . .
H H21 -0.009(2) 0.7456(6) 0.7681(15) 0.077(5) Uiso d . . . 1 . .
H H22 0.222(3) 0.8108(8) 0.6586(19) 0.103(7) Uiso d . . . 1 . .
H H23 -0.002(3) 0.8092(8) 0.616(2) 0.115(7) Uiso d . . . 1 . .
H H24 0.090(3) 0.8294(8) 0.743(2) 0.107(7) Uiso d . . . 1 . .
O O1 0.39035(17) 0.37069(4) 0.21115(11) 0.0794(3) Uani d . . . 1 . .
O O2 0.15814(15) 0.57467(4) 0.67829(10) 0.0701(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.191(2) ?
C1 C3 . 1.435(2) ?
C2 C9 . 1.436(2) ?
C3 C4 . 1.383(2) ?
C3 C8 . 1.389(2) ?
C4 F1 . 1.3434(18) ?
C4 C5 . 1.368(2) ?
C5 F2 . 1.3469(18) ?
C5 C6 . 1.383(2) ?
C6 O2 . 1.3548(16) ?
C6 C7 . 1.381(2) ?
C7 C8 . 1.382(2) ?
C7 H1 . 0.932(18) ?
C8 H2 . 0.964(19) ?
C9 C14 . 1.392(2) ?
C9 C10 . 1.406(2) ?
C10 O1 . 1.3563(18) ?
C10 C11 . 1.385(2) ?
C11 C12 . 1.382(2) ?
C11 H3 . 0.963(18) ?
C12 C13 . 1.389(2) ?
C12 H4 . 0.969(18) ?
C13 C14 . 1.3948(19) ?
C13 C15 . 1.4878(19) ?
C14 H5 . 0.980(15) ?
C15 C16 . 1.384(2) ?
C15 C20 . 1.391(2) ?
C16 F3 . 1.349(2) ?
C16 C17 . 1.378(2) ?
C17 F4 . 1.349(2) ?
C17 C18 . 1.364(3) ?
C18 C19 . 1.371(3) ?
C18 H6 . 0.93(2) ?
C19 C20 . 1.383(2) ?
C19 H7 . 0.95(2) ?
C20 H8 . 0.950(17) ?
C21 O1 . 1.432(2) ?
C21 C22 . 1.504(3) ?
C21 H9 . 0.96(2) ?
C21 H10 . 0.98(2) ?
C22 H11 . 1.00(3) ?
C22 H12 . 0.98(3) ?
C22 H13 . 0.93(3) ?
C23 O2 . 1.4354(17) ?
C23 C24 . 1.506(2) ?
C23 H14 . 1.014(16) ?
C23 H15 . 0.980(18) ?
C24 C25 . 1.514(2) ?
C24 H16 . 1.002(18) ?
C24 H17 . 0.996(17) ?
C25 C26 . 1.519(2) ?
C25 H18 . 0.993(17) ?
C25 H19 . 0.986(17) ?
C26 C27 . 1.510(2) ?
C26 H20 . 0.971(18) ?
C26 H21 . 1.021(18) ?
C27 H22 . 1.01(2) ?
C27 H23 . 1.05(2) ?
C27 H24 . 0.94(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C3 . . 173.55(17) ?
C1 C2 C9 . . 173.02(17) ?
C4 C3 C8 . . 116.65(13) ?
C4 C3 C1 . . 123.00(14) ?
C8 C3 C1 . . 120.35(14) ?
F1 C4 C5 . . 118.28(15) ?
F1 C4 C3 . . 119.96(13) ?
C5 C4 C3 . . 121.75(14) ?
F2 C5 C4 . . 119.50(14) ?
F2 C5 C6 . . 119.23(13) ?
C4 C5 C6 . . 121.26(14) ?
O2 C6 C7 . . 126.22(13) ?
O2 C6 C5 . . 115.72(13) ?
C7 C6 C5 . . 118.06(13) ?
C6 C7 C8 . . 120.22(15) ?
C6 C7 H1 . . 119.8(11) ?
C8 C7 H1 . . 119.9(11) ?
C7 C8 C3 . . 122.05(15) ?
C7 C8 H2 . . 118.2(11) ?
C3 C8 H2 . . 119.8(11) ?
C14 C9 C10 . . 119.27(13) ?
C14 C9 C2 . . 122.43(14) ?
C10 C9 C2 . . 118.27(13) ?
O1 C10 C11 . . 125.05(15) ?
O1 C10 C9 . . 115.70(13) ?
C11 C10 C9 . . 119.24(14) ?
C12 C11 C10 . . 120.39(16) ?
C12 C11 H3 . . 119.7(11) ?
C10 C11 H3 . . 119.8(11) ?
C11 C12 C13 . . 121.73(14) ?
C11 C12 H4 . . 117.6(10) ?
C13 C12 H4 . . 120.7(10) ?
C12 C13 C14 . . 117.68(13) ?
C12 C13 C15 . . 122.21(12) ?
C14 C13 C15 . . 120.10(13) ?
C9 C14 C13 . . 121.68(14) ?
C9 C14 H5 . . 118.9(9) ?
C13 C14 H5 . . 119.4(9) ?
C16 C15 C20 . . 116.07(14) ?
C16 C15 C13 . . 122.08(14) ?
C20 C15 C13 . . 121.81(13) ?
F3 C16 C17 . . 117.15(15) ?
F3 C16 C15 . . 121.10(14) ?
C17 C16 C15 . . 121.73(16) ?
F4 C17 C18 . . 120.45(16) ?
F4 C17 C16 . . 118.12(17) ?
C18 C17 C16 . . 121.43(16) ?
C17 C18 C19 . . 118.20(17) ?
C17 C18 H6 . . 118.7(13) ?
C19 C18 H6 . . 123.1(13) ?
C18 C19 C20 . . 120.65(18) ?
C18 C19 H7 . . 118.2(12) ?
C20 C19 H7 . . 121.2(12) ?
C19 C20 C15 . . 121.91(16) ?
C19 C20 H8 . . 120.5(10) ?
C15 C20 H8 . . 117.6(10) ?
O1 C21 C22 . . 106.7(2) ?
O1 C21 H9 . . 110.3(13) ?
C22 C21 H9 . . 112.5(13) ?
O1 C21 H10 . . 108.0(12) ?
C22 C21 H10 . . 110.6(11) ?
H9 C21 H10 . . 108.6(17) ?
C21 C22 H11 . . 113.5(16) ?
C21 C22 H12 . . 109.8(14) ?
H11 C22 H12 . . 104.(2) ?
C21 C22 H13 . . 108.6(17) ?
H11 C22 H13 . . 112.(2) ?
H12 C22 H13 . . 109.(2) ?
O2 C23 C24 . . 105.98(12) ?
O2 C23 H14 . . 109.1(9) ?
C24 C23 H14 . . 110.6(9) ?
O2 C23 H15 . . 107.4(9) ?
C24 C23 H15 . . 110.9(9) ?
H14 C23 H15 . . 112.6(13) ?
C23 C24 C25 . . 114.09(13) ?
C23 C24 H16 . . 108.0(10) ?
C25 C24 H16 . . 107.4(10) ?
C23 C24 H17 . . 107.0(9) ?
C25 C24 H17 . . 110.4(9) ?
H16 C24 H17 . . 110.0(14) ?
C24 C25 C26 . . 111.71(13) ?
C24 C25 H18 . . 109.0(9) ?
C26 C25 H18 . . 108.9(9) ?
C24 C25 H19 . . 107.8(9) ?
C26 C25 H19 . . 109.6(9) ?
H18 C25 H19 . . 109.9(13) ?
C27 C26 C25 . . 113.57(15) ?
C27 C26 H20 . . 109.3(10) ?
C25 C26 H20 . . 108.5(10) ?
C27 C26 H21 . . 111.2(10) ?
C25 C26 H21 . . 109.4(10) ?
H20 C26 H21 . . 104.5(14) ?
C26 C27 H22 . . 108.1(12) ?
C26 C27 H23 . . 109.0(12) ?
H22 C27 H23 . . 112.2(18) ?
C26 C27 H24 . . 113.0(14) ?
H22 C27 H24 . . 108.2(18) ?
H23 C27 H24 . . 106.3(18) ?
C10 O1 C21 . . 119.02(13) ?
C6 O2 C23 . . 118.09(12) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 C3 C4 F1 . . . . 178.07(15) ?
C1 C3 C4 F1 . . . . -0.7(3) ?
C8 C3 C4 C5 . . . . -1.5(2) ?
C1 C3 C4 C5 . . . . 179.75(15) ?
F1 C4 C5 F2 . . . . 0.8(3) ?
C3 C4 C5 F2 . . . . -179.68(16) ?
F1 C4 C5 C6 . . . . -178.51(15) ?
C3 C4 C5 C6 . . . . 1.0(3) ?
F2 C5 C6 O2 . . . . 0.4(2) ?
C4 C5 C6 O2 . . . . 179.69(15) ?
F2 C5 C6 C7 . . . . -179.42(16) ?
C4 C5 C6 C7 . . . . -0.1(3) ?
O2 C6 C7 C8 . . . . 179.95(15) ?
C5 C6 C7 C8 . . . . -0.2(2) ?
C6 C7 C8 C3 . . . . -0.3(3) ?
C4 C3 C8 C7 . . . . 1.1(2) ?
C1 C3 C8 C7 . . . . 179.90(15) ?
C14 C9 C10 O1 . . . . -179.73(13) ?
C2 C9 C10 O1 . . . . 2.1(2) ?
C14 C9 C10 C11 . . . . 0.3(2) ?
C2 C9 C10 C11 . . . . -177.86(14) ?
O1 C10 C11 C12 . . . . -179.88(15) ?
C9 C10 C11 C12 . . . . 0.1(2) ?
C10 C11 C12 C13 . . . . -0.3(3) ?
C11 C12 C13 C14 . . . . 0.2(2) ?
C11 C12 C13 C15 . . . . 179.61(15) ?
C10 C9 C14 C13 . . . . -0.5(2) ?
C2 C9 C14 C13 . . . . 177.62(13) ?
C12 C13 C14 C9 . . . . 0.2(2) ?
C15 C13 C14 C9 . . . . -179.23(13) ?
C12 C13 C15 C16 . . . . -40.1(2) ?
C14 C13 C15 C16 . . . . 139.37(16) ?
C12 C13 C15 C20 . . . . 142.45(17) ?
C14 C13 C15 C20 . . . . -38.1(2) ?
C20 C15 C16 F3 . . . . 179.14(15) ?
C13 C15 C16 F3 . . . . 1.5(2) ?
C20 C15 C16 C17 . . . . 0.9(2) ?
C13 C15 C16 C17 . . . . -176.70(15) ?
F3 C16 C17 F4 . . . . -0.6(3) ?
C15 C16 C17 F4 . . . . 177.72(17) ?
F3 C16 C17 C18 . . . . -179.72(18) ?
C15 C16 C17 C18 . . . . -1.4(3) ?
F4 C17 C18 C19 . . . . -178.19(19) ?
C16 C17 C18 C19 . . . . 0.9(3) ?
C17 C18 C19 C20 . . . . 0.0(3) ?
C18 C19 C20 C15 . . . . -0.4(3) ?
C16 C15 C20 C19 . . . . 0.0(2) ?
C13 C15 C20 C19 . . . . 177.61(15) ?
O2 C23 C24 C25 . . . . -177.90(13) ?
C23 C24 C25 C26 . . . . -174.04(15) ?
C24 C25 C26 C27 . . . . -179.88(16) ?
C11 C10 O1 C21 . . . . -1.5(2) ?
C9 C10 O1 C21 . . . . 178.52(16) ?
C22 C21 O1 C10 . . . . -179.34(18) ?
C7 C6 O2 C23 . . . . 0.7(2) ?
C5 C6 O2 C23 . . . . -179.10(14) ?
C24 C23 O2 C6 . . . . -178.96(13) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
