#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/56/2225669.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225669
loop_
_publ_author_name
'Trzybiński, Damian'
'Krzymiński, Karol'
'Sikorski, Artur'
'Malecha, Piotr'
'Błażejowski, Jerzy'
_publ_section_title
;
 9-(2-Ethylphenoxycarbonyl)-10-methylacridinium
 trifluoromethanesulfonate
;
_journal_coeditor_code           NG2739
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o826
_journal_page_last               o827
_journal_paper_doi               10.1107/S1600536810008950
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H20 N O2 +, C F3 O3 S -'
_chemical_formula_moiety         'C23 H20 N O2 +, C F3 O3 S-'
_chemical_formula_sum            'C24 H20 F3 N O5 S'
_chemical_formula_weight         491.47
_chemical_name_systematic
;
9-(2-Ethylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.379(3)
_cell_angle_beta                 101.475(3)
_cell_angle_gamma                109.983(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8519(4)
_cell_length_b                   10.9533(4)
_cell_length_c                   11.7805(4)
_cell_measurement_reflns_used    10425
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.2441
_cell_measurement_theta_min      3.0469
_cell_volume                     1099.61(8)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra Ruby CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21109
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0737P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                2956
_reflns_number_total             3914
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2739.cif
_cod_data_source_block           I
_cod_original_cell_volume        1099.61(7)
_cod_database_code               2225669
_cod_database_fobs_code          2225669
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C8 0.4629(2) 0.70220(17) 0.44477(16) 0.0468(4) Uani d . 1 . .
H H8 0.3781 0.7136 0.4600 0.056 Uiso calc R 1 . .
C C7 0.4857(2) 0.69994(19) 0.33477(18) 0.0561(5) Uani d . 1 . .
H H7 0.4164 0.7087 0.2745 0.067 Uiso calc R 1 . .
C C6 0.6146(3) 0.68432(19) 0.31214(18) 0.0573(5) Uani d . 1 . .
H H6 0.6298 0.6842 0.2367 0.069 Uiso calc R 1 . .
C C5 0.7175(2) 0.66940(17) 0.39617(17) 0.0508(5) Uani d . 1 . .
H H5 0.8014 0.6591 0.3780 0.061 Uiso calc R 1 . .
C C4 0.8753(2) 0.62222(19) 0.79550(18) 0.0535(5) Uani d . 1 . .
H H4 0.9549 0.6038 0.7759 0.064 Uiso calc R 1 . .
C C3 0.8550(2) 0.6234(2) 0.90569(19) 0.0583(5) Uani d . 1 . .
H H3 0.9214 0.6064 0.9612 0.070 Uiso calc R 1 . .
C C2 0.7358(2) 0.64984(19) 0.93822(18) 0.0559(5) Uani d . 1 . .
H H2 0.7247 0.6518 1.0151 0.067 Uiso calc R 1 . .
C C1 0.6372(2) 0.67241(18) 0.85755(16) 0.0499(5) Uani d . 1 . .
H H1 0.5573 0.6881 0.8792 0.060 Uiso calc R 1 . .
C C9 0.55076(18) 0.69321(15) 0.65368(15) 0.0374(4) Uani d . 1 . .
N N10 0.79811(15) 0.65304(13) 0.59893(13) 0.0419(3) Uani d . 1 . .
C C13 0.56732(19) 0.68738(15) 0.53759(15) 0.0381(4) Uani d . 1 . .
C C14 0.69716(19) 0.66950(15) 0.51165(15) 0.0403(4) Uani d . 1 . .
C C11 0.65277(19) 0.67276(16) 0.74035(15) 0.0394(4) Uani d . 1 . .
C C12 0.77656(19) 0.64875(15) 0.70957(15) 0.0404(4) Uani d . 1 . .
C C15 0.4184(2) 0.71774(16) 0.68401(15) 0.0389(4) Uani d . 1 . .
O O16 0.46656(13) 0.83893(11) 0.77566(10) 0.0435(3) Uani d . 1 . .
O O17 0.28868(14) 0.63985(12) 0.63199(12) 0.0554(4) Uani d . 1 . .
C C18 0.3528(2) 0.88341(16) 0.80457(16) 0.0439(4) Uani d . 1 . .
C C19 0.3118(2) 0.86926(16) 0.90748(17) 0.0478(4) Uani d . 1 . .
C C20 0.2093(2) 0.92574(19) 0.9350(2) 0.0615(6) Uani d . 1 . .
H H20 0.1775 0.9189 1.0032 0.074 Uiso calc R 1 . .
C C21 0.1550(3) 0.9905(2) 0.8641(2) 0.0690(6) Uani d . 1 . .
H H21 0.0875 1.0273 0.8851 0.083 Uiso calc R 1 . .
C C22 0.1986(3) 1.0024(2) 0.7621(2) 0.0671(6) Uani d . 1 . .
H H22 0.1602 1.0460 0.7140 0.080 Uiso calc R 1 . .
C C23 0.3001(2) 0.94881(18) 0.73174(19) 0.0552(5) Uani d . 1 . .
H H23 0.3321 0.9567 0.6637 0.066 Uiso calc R 1 . .
C C24 0.3714(2) 0.79938(18) 0.98693(17) 0.0554(5) Uani d . 1 . .
H H24A 0.3664 0.8357 1.0692 0.067 Uiso calc R 1 . .
H H24B 0.4774 0.8221 0.9933 0.067 Uiso calc R 1 . .
C C25 0.2850(3) 0.6427(2) 0.9388(2) 0.0644(5) Uani d . 1 . .
H H25A 0.3346 0.6040 0.9891 0.097 Uiso calc R 1 . .
H H25B 0.2832 0.6063 0.8552 0.097 Uiso calc R 1 . .
H H25C 0.1828 0.6189 0.9416 0.097 Uiso calc R 1 . .
C C26 0.9362(2) 0.6389(2) 0.5764(2) 0.0623(5) Uani d . 1 . .
H H26A 0.9481 0.6594 0.5034 0.093 Uiso calc R 1 . .
H H26B 0.9257 0.5459 0.5655 0.093 Uiso calc R 1 . .
H H26C 1.0239 0.7022 0.6456 0.093 Uiso calc R 1 . .
S S27 0.07676(5) 0.73990(4) 0.26699(4) 0.04742(17) Uani d . 1 . .
O O28 -0.07260(15) 0.73377(15) 0.22221(13) 0.0649(4) Uani d . 1 . .
O O29 0.09669(19) 0.68219(15) 0.36225(14) 0.0740(4) Uani d . 1 . .
O O30 0.14440(18) 0.70502(16) 0.17469(13) 0.0743(4) Uani d . 1 . .
C C31 0.1906(3) 0.9229(2) 0.3455(2) 0.0740(6) Uani d . 1 . .
F F32 0.1421(2) 0.97409(17) 0.43606(15) 0.1282(7) Uani d . 1 . .
F F33 0.1861(2) 0.99425(14) 0.27126(17) 0.1192(6) Uani d . 1 . .
F F34 0.33510(19) 0.95023(16) 0.39672(18) 0.1263(7) Uani d . 1 . .
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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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
C7 C8 C13 . . 120.82(17) ?
C7 C8 H8 . . 119.6 ?
C13 C8 H8 . . 119.6 ?
C8 C7 C6 . . 119.67(19) ?
C8 C7 H7 . . 120.2 ?
C6 C7 H7 . . 120.2 ?
C5 C6 C7 . . 122.33(18) ?
C5 C6 H6 . . 118.8 ?
C7 C6 H6 . . 118.8 ?
C6 C5 C14 . . 119.89(18) ?
C6 C5 H5 . . 120.1 ?
C14 C5 H5 . . 120.1 ?
C3 C4 C12 . . 120.51(18) ?
C3 C4 H4 . . 119.7 ?
C12 C4 H4 . . 119.7 ?
C4 C3 C2 . . 121.39(18) ?
C4 C3 H3 . . 119.3 ?
C2 C3 H3 . . 119.3 ?
C1 C2 C3 . . 119.77(19) ?
C1 C2 H2 . . 120.1 ?
C3 C2 H2 . . 120.1 ?
C2 C1 C11 . . 121.50(18) ?
C2 C1 H1 . . 119.2 ?
C11 C1 H1 . . 119.2 ?
C13 C9 C11 . . 120.83(15) ?
C13 C9 C15 . . 119.28(15) ?
C11 C9 C15 . . 119.87(15) ?
C12 N10 C14 . . 121.94(14) ?
C12 N10 C26 . . 117.26(16) ?
C14 N10 C26 . . 120.80(15) ?
C9 C13 C8 . . 122.77(15) ?
C9 C13 C14 . . 118.70(16) ?
C8 C13 C14 . . 118.51(15) ?
N10 C14 C5 . . 121.66(16) ?
N10 C14 C13 . . 119.56(15) ?
C5 C14 C13 . . 118.77(17) ?
C9 C11 C1 . . 122.87(16) ?
C9 C11 C12 . . 119.01(15) ?
C1 C11 C12 . . 118.12(16) ?
N10 C12 C4 . . 121.62(16) ?
N10 C12 C11 . . 119.71(15) ?
C4 C12 C11 . . 118.67(16) ?
O17 C15 O16 . . 125.00(15) ?
O17 C15 C9 . . 123.94(15) ?
O16 C15 C9 . . 111.05(14) ?
C15 O16 C18 . . 117.14(13) ?
C23 C18 C19 . . 123.94(16) ?
C23 C18 O16 . . 116.69(16) ?
C19 C18 O16 . . 119.15(16) ?
C18 C19 C20 . . 115.51(18) ?
C18 C19 C24 . . 123.48(16) ?
C20 C19 C24 . . 121.01(18) ?
C21 C20 C19 . . 121.7(2) ?
C21 C20 H20 . . 119.1 ?
C19 C20 H20 . . 119.1 ?
C20 C21 C22 . . 120.97(19) ?
C20 C21 H21 . . 119.5 ?
C22 C21 H21 . . 119.5 ?
C21 C22 C23 . . 119.4(2) ?
C21 C22 H22 . . 120.3 ?
C23 C22 H22 . . 120.3 ?
C18 C23 C22 . . 118.5(2) ?
C18 C23 H23 . . 120.8 ?
C22 C23 H23 . . 120.8 ?
C19 C24 C25 . . 113.77(17) ?
C19 C24 H24A . . 108.8 ?
C25 C24 H24A . . 108.8 ?
C19 C24 H24B . . 108.8 ?
C25 C24 H24B . . 108.8 ?
H24A C24 H24B . . 107.7 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N10 C26 H26A . . 109.5 ?
N10 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
N10 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
O30 S27 O29 . . 114.62(9) ?
O30 S27 O28 . . 115.38(9) ?
O29 S27 O28 . . 115.01(9) ?
O30 S27 C31 . . 103.15(11) ?
O29 S27 C31 . . 103.45(10) ?
O28 S27 C31 . . 102.78(10) ?
F33 C31 F34 . . 107.8(2) ?
F33 C31 F32 . . 106.5(2) ?
F34 C31 F32 . . 106.5(2) ?
F33 C31 S27 . . 112.23(16) ?
F34 C31 S27 . . 112.05(16) ?
F32 C31 S27 . . 111.42(18) ?
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
C8 C7 . 1.354(3) ?
C8 C13 . 1.427(2) ?
C8 H8 . 0.9300 ?
C7 C6 . 1.405(3) ?
C7 H7 . 0.9300 ?
C6 C5 . 1.352(3) ?
C6 H6 . 0.9300 ?
C5 C14 . 1.414(2) ?
C5 H5 . 0.9300 ?
C4 C3 . 1.350(3) ?
C4 C12 . 1.416(3) ?
C4 H4 . 0.9300 ?
C3 C2 . 1.402(3) ?
C3 H3 . 0.9300 ?
C2 C1 . 1.349(3) ?
C2 H2 . 0.9300 ?
C1 C11 . 1.420(2) ?
C1 H1 . 0.9300 ?
C9 C13 . 1.398(2) ?
C9 C11 . 1.401(2) ?
C9 C15 . 1.509(2) ?
N10 C12 . 1.371(2) ?
N10 C14 . 1.374(2) ?
N10 C26 . 1.488(2) ?
C13 C14 . 1.437(2) ?
C11 C12 . 1.427(2) ?
C15 O17 . 1.192(2) ?
C15 O16 . 1.3442(19) ?
O16 C18 . 1.432(2) ?
C18 C23 . 1.379(2) ?
C18 C19 . 1.380(3) ?
C19 C20 . 1.401(3) ?
C19 C24 . 1.500(3) ?
C20 C21 . 1.365(3) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.375(3) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.382(3) ?
C22 H22 . 0.9300 ?
C23 H23 . 0.9300 ?
C24 C25 . 1.523(3) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
S27 O30 . 1.4242(14) ?
S27 O29 . 1.4307(14) ?
S27 O28 . 1.4331(15) ?
S27 C31 . 1.806(2) ?
C31 F33 . 1.314(3) ?
C31 F34 . 1.326(3) ?
C31 F32 . 1.330(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
C2 H2 O28 1_555 1_555 1_656 0.93 2.55 3.221(2) 130 y
C5 H5 O28 1_555 1_555 1_655 0.93 2.56 3.222(3) 129 y
C24 H24B <i>Cg</i>4 1_555 1_555 2_677 0.96 2.92 3.603(2) 129 y
C26 H26A O29 1_555 1_555 1_655 0.96 2.43 3.280(3) 148 y
C26 H26C <i>Cg</i>4 1_555 1_555 1_655 0.96 2.80 3.741(2) 165 y
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
C13 C8 C7 C6 . . . . -0.7(3) ?
C8 C7 C6 C5 . . . . 0.9(3) ?
C7 C6 C5 C14 . . . . -0.1(3) ?
C12 C4 C3 C2 . . . . 0.4(3) ?
C4 C3 C2 C1 . . . . 1.1(3) ?
C3 C2 C1 C11 . . . . -1.2(3) ?
C11 C9 C13 C8 . . . . 177.50(15) ?
C15 C9 C13 C8 . . . . -0.7(2) ?
C11 C9 C13 C14 . . . . -4.3(2) ?
C15 C9 C13 C14 . . . . 177.54(13) ?
C7 C8 C13 C9 . . . . 178.04(16) ?
C7 C8 C13 C14 . . . . -0.2(2) ?
C12 N10 C14 C5 . . . . -177.94(14) ?
C26 N10 C14 C5 . . . . 2.0(2) ?
C12 N10 C14 C13 . . . . 2.1(2) ?
C26 N10 C14 C13 . . . . -178.01(14) ?
C6 C5 C14 N10 . . . . 179.25(16) ?
C6 C5 C14 C13 . . . . -0.8(2) ?
C9 C13 C14 N10 . . . . 2.6(2) ?
C8 C13 C14 N10 . . . . -179.08(14) ?
C9 C13 C14 C5 . . . . -177.38(14) ?
C8 C13 C14 C5 . . . . 0.9(2) ?
C13 C9 C11 C1 . . . . -177.50(15) ?
C15 C9 C11 C1 . . . . 0.7(2) ?
C13 C9 C11 C12 . . . . 1.4(2) ?
C15 C9 C11 C12 . . . . 179.56(13) ?
C2 C1 C11 C9 . . . . 178.74(17) ?
C2 C1 C11 C12 . . . . -0.1(3) ?
C14 N10 C12 C4 . . . . 175.56(15) ?
C26 N10 C12 C4 . . . . -4.4(2) ?
C14 N10 C12 C11 . . . . -5.0(2) ?
C26 N10 C12 C11 . . . . 175.04(14) ?
C3 C4 C12 N10 . . . . 177.62(16) ?
C3 C4 C12 C11 . . . . -1.8(3) ?
C9 C11 C12 N10 . . . . 3.3(2) ?
C1 C11 C12 N10 . . . . -177.78(14) ?
C9 C11 C12 C4 . . . . -177.29(15) ?
C1 C11 C12 C4 . . . . 1.6(2) ?
C13 C9 C15 O17 . . . . 63.9(2) ?
C11 C9 C15 O17 . . . . -114.36(19) ?
C13 C9 C15 O16 . . . . -115.39(16) ?
C11 C9 C15 O16 . . . . 66.40(18) ?
O17 C15 O16 C18 . . . . -6.3(2) ?
C9 C15 O16 C18 . . . . 172.96(13) ?
C15 O16 C18 C23 . . . . -82.25(18) ?
C15 O16 C18 C19 . . . . 102.93(18) ?
C23 C18 C19 C20 . . . . 0.5(3) ?
O16 C18 C19 C20 . . . . 174.87(14) ?
C23 C18 C19 C24 . . . . -179.24(17) ?
O16 C18 C19 C24 . . . . -4.8(2) ?
C18 C19 C20 C21 . . . . -0.2(3) ?
C24 C19 C20 C21 . . . . 179.50(18) ?
C19 C20 C21 C22 . . . . 0.3(3) ?
C20 C21 C22 C23 . . . . -0.6(3) ?
C19 C18 C23 C22 . . . . -0.8(3) ?
O16 C18 C23 C22 . . . . -175.31(16) ?
C21 C22 C23 C18 . . . . 0.8(3) ?
C18 C19 C24 C25 . . . . -83.8(2) ?
C20 C19 C24 C25 . . . . 96.5(2) ?
O30 S27 C31 F33 . . . . 60.3(2) ?
O29 S27 C31 F33 . . . . -179.97(18) ?
O28 S27 C31 F33 . . . . -60.0(2) ?
O30 S27 C31 F34 . . . . -61.1(2) ?
O29 S27 C31 F34 . . . . 58.6(2) ?
O28 S27 C31 F34 . . . . 178.62(18) ?
O30 S27 C31 F32 . . . . 179.70(16) ?
O29 S27 C31 F32 . . . . -60.58(18) ?
O28 S27 C31 F32 . . . . 59.41(18) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656057
