#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:11:08 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572950.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572950
loop_
_publ_author_name
'Seidel, Pierre'
'Gottwald, Franziska'
'Meier, Eric'
'Mazik, Monika'
_publ_section_title
;
 Crystal structure of an acetonitrile solvate of
 2-(3,4,5-triphenylphenyl)acetic acid
;
_journal_coeditor_code           JY2053
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1198
_journal_page_last               1201
_journal_paper_doi               10.1107/S2056989024009976
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C26 H20 O2, C2 H3 N'
_chemical_formula_moiety         'C26 H20 O2, C2 H3 N'
_chemical_formula_sum            'C28 H23 N O2'
_chemical_formula_weight         405.47
_chemical_name_systematic
;
2-(3,4,5-Triphenylphenyl)acetic acid acetonitrile monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                107.025(4)
_cell_angle_beta                 114.263(4)
_cell_angle_gamma                93.898(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0737(5)
_cell_length_b                   11.1039(6)
_cell_length_c                   11.5835(6)
_cell_measurement_reflns_used    20520
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      1.96
_cell_volume                     1102.82(11)
_computing_cell_refinement
;
X-Area Recipe (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 and LANA (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008),
ORTEPIII for Windows (Farrugia, 2012)
;
_computing_publication_material
;
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b),
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123.00
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29260
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.964
_diffrn_source                   'Primux 50 Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²+0.1858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                4519
_reflns_number_total             5839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jy2053.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1572950.cif.'
_cod_database_code               1572950
_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.
;
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 -0.07298(9) 0.05965(8) 0.36283(9) 0.0358(2) Uani d 1 . .
H H1 -0.091(2) -0.0091(19) 0.399(2) 0.078(6) Uiso d 1 . .
O O2 0.13280(9) 0.12762(8) 0.55908(8) 0.03183(19) Uani d 1 . .
C C1 0.22564(11) 0.34842(10) 0.52186(10) 0.0216(2) Uani d 1 . .
C C2 0.36906(12) 0.33544(10) 0.54368(10) 0.0218(2) Uani d 1 . .
H H2 0.382286 0.263815 0.483487 0.026 Uiso calc 1 . .
C C3 0.49456(11) 0.42462(10) 0.65156(10) 0.0201(2) Uani d 1 . .
C C4 0.47611(11) 0.53195(10) 0.74027(10) 0.0193(2) Uani d 1 . .
C C5 0.33056(11) 0.54609(10) 0.71808(10) 0.0201(2) Uani d 1 . .
C C6 0.20807(11) 0.45380(10) 0.60987(10) 0.0216(2) Uani d 1 . .
H H6 0.110351 0.463520 0.596275 0.026 Uiso calc 1 . .
C C7 0.09294(12) 0.24659(10) 0.40881(11) 0.0242(2) Uani d 1 . .
H H7A 0.114936 0.210270 0.331366 0.029 Uiso calc 1 . .
H H7B 0.006185 0.286815 0.378211 0.029 Uiso calc 1 . .
C C8 0.05351(11) 0.13879(10) 0.45171(10) 0.0224(2) Uani d 1 . .
C C9 0.64313(11) 0.39716(10) 0.66840(11) 0.0211(2) Uani d 1 . .
C C10 0.66910(12) 0.35689(11) 0.55507(11) 0.0259(2) Uani d 1 . .
H H10 0.594934 0.353617 0.469893 0.031 Uiso calc 1 . .
C C11 0.80157(13) 0.32161(12) 0.56508(12) 0.0301(2) Uani d 1 . .
H H11 0.817483 0.294114 0.486928 0.036 Uiso calc 1 . .
C C12 0.91069(13) 0.32630(12) 0.68844(12) 0.0290(2) Uani d 1 . .
H H12 1.001067 0.301151 0.695058 0.035 Uiso calc 1 . .
C C13 0.88762(12) 0.36781(11) 0.80227(12) 0.0274(2) Uani d 1 . .
H H13 0.963120 0.372551 0.887470 0.033 Uiso calc 1 . .
C C14 0.75473(12) 0.40252(11) 0.79249(11) 0.0244(2) Uani d 1 . .
H H14 0.739576 0.430200 0.871045 0.029 Uiso calc 1 . .
C C15 0.60663(11) 0.63167(10) 0.85467(10) 0.0208(2) Uani d 1 . .
C C16 0.70629(12) 0.70122(10) 0.83003(11) 0.0249(2) Uani d 1 . .
H H16 0.692565 0.683040 0.739973 0.030 Uiso calc 1 . .
C C17 0.82536(12) 0.79678(11) 0.93604(13) 0.0305(2) Uani d 1 . .
H H17 0.891780 0.844448 0.918032 0.037 Uiso calc 1 . .
C C18 0.84776(13) 0.82292(11) 1.06779(13) 0.0334(3) Uani d 1 . .
H H18 0.929920 0.887786 1.140284 0.040 Uiso calc 1 . .
C C19 0.74974(13) 0.75402(12) 1.09360(12) 0.0315(3) Uani d 1 . .
H H19 0.764585 0.771875 1.183930 0.038 Uiso calc 1 . .
C C20 0.63008(12) 0.65911(11) 0.98772(11) 0.0255(2) Uani d 1 . .
H H20 0.563380 0.612290 1.006140 0.031 Uiso calc 1 . .
C C21 0.30036(11) 0.65849(10) 0.80381(10) 0.0211(2) Uani d 1 . .
C C22 0.35417(12) 0.78503(10) 0.82192(11) 0.0246(2) Uani d 1 . .
H H22 0.416416 0.801271 0.782487 0.029 Uiso calc 1 . .
C C23 0.31780(13) 0.88733(11) 0.89682(12) 0.0293(2) Uani d 1 . .
H H23 0.354078 0.973106 0.907495 0.035 Uiso calc 1 . .
C C24 0.22888(14) 0.86499(12) 0.95610(12) 0.0337(3) Uani d 1 . .
H H24 0.204717 0.935273 1.008130 0.040 Uiso calc 1 . .
C C25 0.17528(15) 0.74009(13) 0.93941(13) 0.0354(3) Uani d 1 . .
H H25 0.114454 0.724663 0.980389 0.042 Uiso calc 1 . .
C C26 0.20969(13) 0.63725(11) 0.86329(12) 0.0280(2) Uani d 1 . .
H H26 0.171302 0.551625 0.851468 0.034 Uiso calc 1 . .
N N1 0.7111(2) -0.01405(16) 0.68515(17) 0.0758(5) Uani d 1 . .
C C27 0.6123(2) 0.02633(15) 0.68979(15) 0.0529(4) Uani d 1 . .
C C28 0.4872(2) 0.07793(19) 0.6979(2) 0.0655(5) Uani d 1 . .
H H28A 0.406195 0.007112 0.673936 0.098 Uiso calc 0.51(2) A 1
H H28B 0.452431 0.124632 0.634864 0.098 Uiso calc 0.51(2) A 1
H H28C 0.518164 0.137051 0.790284 0.098 Uiso calc 0.51(2) A 1
H H28D 0.399355 0.041271 0.609405 0.098 Uiso calc 0.49(2) A 2
H H28E 0.511169 0.171985 0.724289 0.098 Uiso calc 0.49(2) A 2
H H28F 0.466266 0.055539 0.765390 0.098 Uiso calc 0.49(2) A 2
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'
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
C8 O1 H1 . . 108.3(11) ?
C2 C1 C7 . . 120.40(9) ?
C6 C1 C2 . . 118.42(9) ?
C6 C1 C7 . . 121.11(9) ?
C1 C2 H2 . . 119.1 ?
C1 C2 C3 . . 121.86(10) ?
C3 C2 H2 . . 119.1 ?
C2 C3 C4 . . 119.49(9) ?
C2 C3 C9 . . 116.97(9) ?
C4 C3 C9 . . 123.51(9) ?
C3 C4 C5 . . 118.89(9) ?
C3 C4 C15 . . 121.46(9) ?
C5 C4 C15 . . 119.64(9) ?
C4 C5 C21 . . 122.60(9) ?
C6 C5 C4 . . 119.77(9) ?
C6 C5 C21 . . 117.61(9) ?
C1 C6 C5 . . 121.55(9) ?
C1 C6 H6 . . 119.2 ?
C5 C6 H6 . . 119.2 ?
C1 C7 H7A . . 109.2 ?
C1 C7 H7B . . 109.2 ?
C1 C7 C8 . . 112.18(8) ?
H7A C7 H7B . . 107.9 ?
C8 C7 H7A . . 109.2 ?
C8 C7 H7B . . 109.2 ?
O1 C8 C7 . . 113.30(9) ?
O2 C8 O1 . . 123.66(10) ?
O2 C8 C7 . . 123.04(10) ?
C10 C9 C3 . . 119.25(9) ?
C10 C9 C14 . . 118.32(9) ?
C14 C9 C3 . . 122.30(9) ?
C9 C10 H10 . . 119.6 ?
C11 C10 C9 . . 120.88(10) ?
C11 C10 H10 . . 119.6 ?
C10 C11 H11 . . 119.9 ?
C12 C11 C10 . . 120.20(10) ?
C12 C11 H11 . . 119.9 ?
C11 C12 H12 . . 120.2 ?
C11 C12 C13 . . 119.67(10) ?
C13 C12 H12 . . 120.2 ?
C12 C13 H13 . . 119.9 ?
C12 C13 C14 . . 120.29(10) ?
C14 C13 H13 . . 119.9 ?
C9 C14 H14 . . 119.7 ?
C13 C14 C9 . . 120.63(10) ?
C13 C14 H14 . . 119.7 ?
C16 C15 C4 . . 120.43(9) ?
C20 C15 C4 . . 120.89(9) ?
C20 C15 C16 . . 118.67(10) ?
C15 C16 H16 . . 119.7 ?
C17 C16 C15 . . 120.52(11) ?
C17 C16 H16 . . 119.7 ?
C16 C17 H17 . . 119.9 ?
C18 C17 C16 . . 120.29(11) ?
C18 C17 H17 . . 119.9 ?
C17 C18 H18 . . 120.1 ?
C17 C18 C19 . . 119.70(11) ?
C19 C18 H18 . . 120.1 ?
C18 C19 H19 . . 120.0 ?
C20 C19 C18 . . 120.10(11) ?
C20 C19 H19 . . 120.0 ?
C15 C20 H20 . . 119.6 ?
C19 C20 C15 . . 120.72(11) ?
C19 C20 H20 . . 119.6 ?
C22 C21 C5 . . 122.06(9) ?
C22 C21 C26 . . 118.55(10) ?
C26 C21 C5 . . 119.32(9) ?
C21 C22 H22 . . 119.7 ?
C23 C22 C21 . . 120.66(10) ?
C23 C22 H22 . . 119.7 ?
C22 C23 H23 . . 119.9 ?
C24 C23 C22 . . 120.18(11) ?
C24 C23 H23 . . 119.9 ?
C23 C24 H24 . . 120.1 ?
C25 C24 C23 . . 119.75(11) ?
C25 C24 H24 . . 120.1 ?
C24 C25 H25 . . 119.8 ?
C24 C25 C26 . . 120.38(11) ?
C26 C25 H25 . . 119.8 ?
C21 C26 H26 . . 119.8 ?
C25 C26 C21 . . 120.47(11) ?
C25 C26 H26 . . 119.8 ?
N1 C27 C28 . . 179.11(18) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
C27 C28 H28D . . 109.5 ?
C27 C28 H28E . . 109.5 ?
C27 C28 H28F . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
H28D C28 H28E . . 109.5 ?
H28D C28 H28F . . 109.5 ?
H28E C28 H28F . . 109.5 ?
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
O1 H1 . 1.01(2) ?
O1 C8 . 1.3022(13) ?
O2 C8 . 1.2196(13) ?
C1 C2 . 1.3862(14) ?
C1 C6 . 1.3848(15) ?
C1 C7 . 1.5063(14) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.3955(15) ?
C3 C4 . 1.4074(14) ?
C3 C9 . 1.4926(14) ?
C4 C5 . 1.4091(13) ?
C4 C15 . 1.4906(14) ?
C5 C6 . 1.3959(14) ?
C5 C21 . 1.4869(14) ?
C6 H6 . 0.9500 ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.5111(15) ?
C9 C10 . 1.3950(15) ?
C9 C14 . 1.3951(15) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.3849(15) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.3823(16) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.3840(16) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.3873(15) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3946(15) ?
C15 C20 . 1.3928(15) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.3878(16) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.3831(18) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.3869(18) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.3869(16) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.3938(15) ?
C21 C26 . 1.3956(15) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.3850(16) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.3823(17) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.3811(19) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.3846(16) ?
C26 H26 . 0.9500 ?
N1 C27 . 1.134(2) ?
C27 C28 . 1.445(3) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C28 H28D . 0.9800 ?
C28 H28E . 0.9800 ?
C28 H28F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O2 2_556 1.01(2) 1.62(2) 2.6240(10) 174(2) no
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
C1 C2 C3 C4 . . . . -0.81(14) ?
C1 C2 C3 C9 . . . . 177.24(9) ?
C1 C7 C8 O1 . . . . 170.53(9) ?
C1 C7 C8 O2 . . . . -9.46(15) ?
C2 C1 C6 C5 . . . . 0.35(14) ?
C2 C1 C7 C8 . . . . 86.78(12) ?
C2 C3 C4 C5 . . . . 0.38(14) ?
C2 C3 C4 C15 . . . . -178.30(9) ?
C2 C3 C9 C10 . . . . 44.96(13) ?
C2 C3 C9 C14 . . . . -130.96(11) ?
C3 C4 C5 C6 . . . . 0.38(14) ?
C3 C4 C5 C21 . . . . -177.95(9) ?
C3 C4 C15 C16 . . . . 59.69(13) ?
C3 C4 C15 C20 . . . . -121.55(11) ?
C3 C9 C10 C11 . . . . -175.31(10) ?
C3 C9 C14 C13 . . . . 175.56(10) ?
C4 C3 C9 C10 . . . . -137.08(10) ?
C4 C3 C9 C14 . . . . 47.01(14) ?
C4 C5 C6 C1 . . . . -0.76(15) ?
C4 C5 C21 C22 . . . . 56.41(14) ?
C4 C5 C21 C26 . . . . -126.62(11) ?
C4 C15 C16 C17 . . . . 178.07(9) ?
C4 C15 C20 C19 . . . . -178.51(10) ?
C5 C4 C15 C16 . . . . -118.98(11) ?
C5 C4 C15 C20 . . . . 59.77(13) ?
C5 C21 C22 C23 . . . . 176.70(10) ?
C5 C21 C26 C25 . . . . -177.58(10) ?
C6 C1 C2 C3 . . . . 0.45(14) ?
C6 C1 C7 C8 . . . . -90.31(11) ?
C6 C5 C21 C22 . . . . -121.95(11) ?
C6 C5 C21 C26 . . . . 55.02(13) ?
C7 C1 C2 C3 . . . . -176.72(9) ?
C7 C1 C6 C5 . . . . 177.49(9) ?
C9 C3 C4 C5 . . . . -177.54(9) ?
C9 C3 C4 C15 . . . . 3.78(14) ?
C9 C10 C11 C12 . . . . -0.21(18) ?
C10 C9 C14 C13 . . . . -0.39(16) ?
C10 C11 C12 C13 . . . . -0.72(18) ?
C11 C12 C13 C14 . . . . 1.09(18) ?
C12 C13 C14 C9 . . . . -0.53(17) ?
C14 C9 C10 C11 . . . . 0.77(16) ?
C15 C4 C5 C6 . . . . 179.09(9) ?
C15 C4 C5 C21 . . . . 0.76(14) ?
C15 C16 C17 C18 . . . . 0.91(16) ?
C16 C15 C20 C19 . . . . 0.27(15) ?
C16 C17 C18 C19 . . . . -0.63(17) ?
C17 C18 C19 C20 . . . . 0.18(17) ?
C18 C19 C20 C15 . . . . 0.00(16) ?
C20 C15 C16 C17 . . . . -0.72(15) ?
C21 C5 C6 C1 . . . . 177.65(9) ?
C21 C22 C23 C24 . . . . 0.82(16) ?
C22 C21 C26 C25 . . . . -0.50(16) ?
C22 C23 C24 C25 . . . . -0.56(17) ?
C23 C24 C25 C26 . . . . -0.23(19) ?
C24 C25 C26 C21 . . . . 0.76(18) ?
C26 C21 C22 C23 . . . . -0.29(15) ?
