#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/78/2227844.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_2227844
loop_
_publ_author_name
'Trzybiński, Damian'
'Krzymiński, Karol'
'Błażejowski, Jerzy'
_publ_section_title
;
 9-(2,6-Dimethylphenoxycarbonyl)-10-methylacridinium
 trifluoromethanesulfonate
;
_journal_coeditor_code           NG5042
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2929
_journal_page_last               o2930
_journal_paper_doi               10.1107/S1600536810041449
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H20 N O2 +, C F3 S O3 -'
_chemical_formula_moiety         'C23 H20 N O2 +, C F3 S O3 -'
_chemical_formula_sum            'C24 H20 F3 N O5 S'
_chemical_formula_weight         491.48
_chemical_name_systematic
;
9-(2,6-Dimethylphenoxycarbonyl)-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                106.080(3)
_cell_angle_beta                 101.890(3)
_cell_angle_gamma                110.755(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5841(4)
_cell_length_b                   11.2491(6)
_cell_length_c                   12.1738(3)
_cell_measurement_reflns_used    66666
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1207
_cell_measurement_theta_min      3.0415
_cell_volume                     1109.66(10)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9670
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0673P)²+0.2264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                3124
_reflns_number_total             3922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng5042.cif
_cod_data_source_block           I
_cod_original_cell_volume        1109.66(8)
_cod_database_code               2227844
_cod_database_fobs_code          2227844
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 C1 0.3818(3) 0.3638(2) 0.13066(19) 0.0649(6) Uani d . 1 . .
H H1 0.4654 0.3528 0.1091 0.078 Uiso calc R 1 . .
C C2 0.2838(3) 0.3952(3) 0.0588(2) 0.0777(7) Uani d . 1 . .
H H2 0.2996 0.4048 -0.0118 0.093 Uiso calc R 1 . .
C C3 0.1595(3) 0.4130(3) 0.0913(2) 0.0787(8) Uani d . 1 . .
H H3 0.0932 0.4350 0.0419 0.094 Uiso calc R 1 . .
C C4 0.1322(3) 0.3992(2) 0.1928(2) 0.0687(6) Uani d . 1 . .
H H4 0.0489 0.4130 0.2125 0.082 Uiso calc R 1 . .
C C5 0.2865(2) 0.3196(2) 0.56175(19) 0.0545(5) Uani d . 1 . .
H H5 0.1991 0.3261 0.5797 0.065 Uiso calc R 1 . .
C C6 0.3931(3) 0.3026(2) 0.6409(2) 0.0592(5) Uani d . 1 . .
H H6 0.3771 0.2975 0.7126 0.071 Uiso calc R 1 . .
C C7 0.5267(2) 0.2924(2) 0.61744(18) 0.0557(5) Uani d . 1 . .
H H7 0.5987 0.2820 0.6737 0.067 Uiso calc R 1 . .
C C8 0.5505(2) 0.29779(19) 0.51298(17) 0.0479(4) Uani d . 1 . .
H H8 0.6386 0.2898 0.4975 0.057 Uiso calc R 1 . .
C C9 0.46128(19) 0.32004(18) 0.31651(16) 0.0424(4) Uani d . 1 . .
N N10 0.20515(16) 0.34795(16) 0.37176(15) 0.0499(4) Uani d . 1 . .
C C11 0.3594(2) 0.34746(19) 0.23794(16) 0.0474(4) Uani d . 1 . .
C C12 0.2299(2) 0.36386(19) 0.26929(17) 0.0505(5) Uani d . 1 . .
C C13 0.44292(19) 0.31544(17) 0.42602(15) 0.0411(4) Uani d . 1 . .
C C14 0.30806(19) 0.32732(18) 0.45257(17) 0.0448(4) Uani d . 1 . .
C C15 0.5963(2) 0.29831(19) 0.28346(16) 0.0436(4) Uani d . 1 . .
O O16 0.53926(14) 0.18238(13) 0.18486(11) 0.0503(3) Uani d . 1 . .
O O17 0.73309(15) 0.37184(15) 0.33881(13) 0.0625(4) Uani d . 1 . .
C C18 0.6473(2) 0.1321(2) 0.15004(17) 0.0514(5) Uani d . 1 . .
C C19 0.6730(3) 0.0416(2) 0.1981(2) 0.0641(6) Uani d . 1 . .
C C20 0.7664(3) -0.0180(3) 0.1546(3) 0.0849(8) Uani d . 1 . .
H H20 0.7870 -0.0800 0.1844 0.102 Uiso calc R 1 . .
C C21 0.8276(3) 0.0133(3) 0.0693(3) 0.0922(9) Uani d . 1 . .
H H21 0.8888 -0.0280 0.0412 0.111 Uiso calc R 1 . .
C C22 0.8000(3) 0.1047(3) 0.0246(2) 0.0813(8) Uani d . 1 . .
H H22 0.8428 0.1245 -0.0338 0.098 Uiso calc R 1 . .
C C23 0.7089(2) 0.1689(2) 0.06460(19) 0.0631(6) Uani d . 1 . .
C C24 0.6045(4) 0.0075(3) 0.2916(3) 0.0923(9) Uani d . 1 . .
H H24A 0.4922 -0.0213 0.2627 0.138 Uiso calc R 1 . .
H H24B 0.6527 0.0874 0.3658 0.138 Uiso calc R 1 . .
H H24C 0.6248 -0.0654 0.3061 0.138 Uiso calc R 1 . .
C C25 0.6814(3) 0.2718(3) 0.0184(2) 0.0835(8) Uani d . 1 . .
H H25A 0.5697 0.2402 -0.0195 0.125 Uiso calc R 1 . .
H H25B 0.7338 0.2826 -0.0399 0.125 Uiso calc R 1 . .
H H25C 0.7232 0.3586 0.0850 0.125 Uiso calc R 1 . .
C C26 0.0613(3) 0.3550(3) 0.3959(3) 0.0779(8) Uani d D 1 . .
H H26A -0.027(3) 0.305(3) 0.3197(17) 0.113(10) Uiso d D 1 . .
H H26B 0.034(3) 0.307(3) 0.448(2) 0.106(11) Uiso d D 1 . .
H H26C 0.069(5) 0.4454(19) 0.431(3) 0.184(19) Uiso d D 1 . .
S S27 0.95913(6) 0.27457(6) 0.72251(5) 0.05989(19) Uani d . 1 . .
O O28 1.1219(2) 0.3034(3) 0.77069(16) 0.1008(7) Uani d . 1 . .
O O29 0.9225(2) 0.3134(2) 0.62202(16) 0.0875(5) Uani d . 1 . .
O O30 0.8851(2) 0.3042(2) 0.81008(15) 0.0879(6) Uani d . 1 . .
C C31 0.8618(4) 0.0892(3) 0.6536(3) 0.0856(8) Uani d . 1 . .
F F32 0.8764(3) 0.0335(2) 0.7353(3) 0.1501(9) Uani d . 1 . .
F F33 0.9169(3) 0.0417(2) 0.5713(2) 0.1554(10) Uani d . 1 . .
F F34 0.7072(2) 0.0441(2) 0.5986(2) 0.1331(8) 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
C2 C1 C11 . . 121.3(2) ?
C2 C1 H1 . . 119.3 ?
C11 C1 H1 . . 119.3 ?
C1 C2 C3 . . 119.5(2) ?
C1 C2 H2 . . 120.3 ?
C3 C2 H2 . . 120.3 ?
C4 C3 C2 . . 122.0(2) ?
C4 C3 H3 . . 119.0 ?
C2 C3 H3 . . 119.0 ?
C3 C4 C12 . . 120.4(2) ?
C3 C4 H4 . . 119.8 ?
C12 C4 H4 . . 119.8 ?
C6 C5 C14 . . 120.13(18) ?
C6 C5 H5 . . 119.9 ?
C14 C5 H5 . . 119.9 ?
C5 C6 C7 . . 121.8(2) ?
C5 C6 H6 . . 119.1 ?
C7 C6 H6 . . 119.1 ?
C8 C7 C6 . . 119.85(19) ?
C8 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
C7 C8 C13 . . 121.10(18) ?
C7 C8 H8 . . 119.4 ?
C13 C8 H8 . . 119.4 ?
C13 C9 C11 . . 121.32(16) ?
C13 C9 C15 . . 119.28(15) ?
C11 C9 C15 . . 119.39(17) ?
C12 N10 C14 . . 122.34(15) ?
C12 N10 C26 . . 118.00(18) ?
C14 N10 C26 . . 119.65(19) ?
C9 C11 C1 . . 122.93(18) ?
C9 C11 C12 . . 118.46(18) ?
C1 C11 C12 . . 118.58(18) ?
N10 C12 C4 . . 122.02(19) ?
N10 C12 C11 . . 119.78(17) ?
C4 C12 C11 . . 118.2(2) ?
C9 C13 C8 . . 123.28(16) ?
C9 C13 C14 . . 118.62(16) ?
C8 C13 C14 . . 118.10(17) ?
N10 C14 C5 . . 121.83(17) ?
N10 C14 C13 . . 119.14(17) ?
C5 C14 C13 . . 119.02(17) ?
O17 C15 O16 . . 125.17(17) ?
O17 C15 C9 . . 124.77(17) ?
O16 C15 C9 . . 110.03(14) ?
C15 O16 C18 . . 118.64(14) ?
C19 C18 C23 . . 124.78(19) ?
C19 C18 O16 . . 116.51(17) ?
C23 C18 O16 . . 118.52(19) ?
C18 C19 C20 . . 116.4(2) ?
C18 C19 C24 . . 122.2(2) ?
C20 C19 C24 . . 121.5(2) ?
C21 C20 C19 . . 121.0(3) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C20 C21 C22 . . 120.7(2) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.6 ?
C21 C22 C23 . . 121.3(2) ?
C21 C22 H22 . . 119.3 ?
C23 C22 H22 . . 119.3 ?
C18 C23 C22 . . 115.8(2) ?
C18 C23 C25 . . 122.5(2) ?
C22 C23 C25 . . 121.7(2) ?
C19 C24 H24A . . 109.5 ?
C19 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C19 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N10 C26 H26A . . 108.1(18) ?
N10 C26 H26B . . 109.5(19) ?
H26A C26 H26B . . 106.0(18) ?
N10 C26 H26C . . 116(3) ?
H26A C26 H26C . . 109(2) ?
H26B C26 H26C . . 108(2) ?
O30 S27 O29 . . 115.49(12) ?
O30 S27 O28 . . 115.69(11) ?
O29 S27 O28 . . 114.61(12) ?
O30 S27 C31 . . 102.71(12) ?
O29 S27 C31 . . 102.86(13) ?
O28 S27 C31 . . 102.72(15) ?
F33 C31 F32 . . 108.6(3) ?
F33 C31 F34 . . 106.8(3) ?
F32 C31 F34 . . 106.9(3) ?
F33 C31 S27 . . 111.8(2) ?
F32 C31 S27 . . 111.7(2) ?
F34 C31 S27 . . 110.7(2) ?
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 . 1.357(3) ?
C1 C11 . 1.417(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.392(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.352(4) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.419(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.357(3) ?
C5 C14 . 1.408(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.404(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.351(3) ?
C7 H7 . 0.9300 ?
C8 C13 . 1.427(3) ?
C8 H8 . 0.9300 ?
C9 C13 . 1.393(3) ?
C9 C11 . 1.398(3) ?
C9 C15 . 1.510(2) ?
N10 C12 . 1.364(3) ?
N10 C14 . 1.372(2) ?
N10 C26 . 1.492(3) ?
C11 C12 . 1.428(3) ?
C13 C14 . 1.436(2) ?
C15 O17 . 1.190(2) ?
C15 O16 . 1.341(2) ?
O16 C18 . 1.426(2) ?
C18 C19 . 1.374(3) ?
C18 C23 . 1.385(3) ?
C19 C20 . 1.398(3) ?
C19 C24 . 1.498(3) ?
C20 C21 . 1.361(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.366(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.396(3) ?
C22 H22 . 0.9300 ?
C23 C25 . 1.497(4) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.971(16) ?
C26 H26B . 0.966(16) ?
C26 H26C . 0.956(17) ?
S27 O30 . 1.4262(17) ?
S27 O29 . 1.4274(17) ?
S27 O28 . 1.4290(19) ?
S27 C31 . 1.803(3) ?
C31 F33 . 1.301(3) ?
C31 F32 . 1.323(4) ?
C31 F34 . 1.331(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_454 0.93 2.51 3.224(3) 134 y
C25 H25B O30 1_555 1_555 1_554 0.96 2.57 3.525(3) 176 y
C26 H26A Cg4 1_555 1_555 1_455 0.96(3) 2.86(2) 3.774(3) 158(3) y
C26 H26B O29 1_555 1_555 1_455 0.96(3) 2.56(3) 3.369(4) 142(2) 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
C11 C1 C2 C3 . . . . 0.6(4) ?
C1 C2 C3 C4 . . . . -0.4(4) ?
C2 C3 C4 C12 . . . . -0.9(4) ?
C14 C5 C6 C7 . . . . 0.1(3) ?
C5 C6 C7 C8 . . . . -0.9(3) ?
C6 C7 C8 C13 . . . . 0.8(3) ?
C13 C9 C11 C1 . . . . 174.81(18) ?
C15 C9 C11 C1 . . . . -3.7(3) ?
C13 C9 C11 C12 . . . . -3.2(3) ?
C15 C9 C11 C12 . . . . 178.28(16) ?
C2 C1 C11 C9 . . . . -177.6(2) ?
C2 C1 C11 C12 . . . . 0.4(3) ?
C14 N10 C12 C4 . . . . -173.36(18) ?
C26 N10 C12 C4 . . . . 6.0(3) ?
C14 N10 C12 C11 . . . . 5.4(3) ?
C26 N10 C12 C11 . . . . -175.25(19) ?
C3 C4 C12 N10 . . . . -179.4(2) ?
C3 C4 C12 C11 . . . . 1.8(3) ?
C9 C11 C12 N10 . . . . -2.2(3) ?
C1 C11 C12 N10 . . . . 179.66(17) ?
C9 C11 C12 C4 . . . . 176.56(17) ?
C1 C11 C12 C4 . . . . -1.5(3) ?
C11 C9 C13 C8 . . . . -175.30(17) ?
C15 C9 C13 C8 . . . . 3.2(3) ?
C11 C9 C13 C14 . . . . 5.5(3) ?
C15 C9 C13 C14 . . . . -175.99(15) ?
C7 C8 C13 C9 . . . . -179.25(18) ?
C7 C8 C13 C14 . . . . 0.0(3) ?
C12 N10 C14 C5 . . . . 175.98(17) ?
C26 N10 C14 C5 . . . . -3.4(3) ?
C12 N10 C14 C13 . . . . -3.0(3) ?
C26 N10 C14 C13 . . . . 177.62(19) ?
C6 C5 C14 N10 . . . . -178.31(18) ?
C6 C5 C14 C13 . . . . 0.7(3) ?
C9 C13 C14 N10 . . . . -2.4(2) ?
C8 C13 C14 N10 . . . . 178.32(15) ?
C9 C13 C14 C5 . . . . 178.53(16) ?
C8 C13 C14 C5 . . . . -0.7(2) ?
C13 C9 C15 O17 . . . . -63.4(3) ?
C11 C9 C15 O17 . . . . 115.1(2) ?
C13 C9 C15 O16 . . . . 114.90(17) ?
C11 C9 C15 O16 . . . . -66.6(2) ?
O17 C15 O16 C18 . . . . 7.9(3) ?
C9 C15 O16 C18 . . . . -170.39(16) ?
C15 O16 C18 C19 . . . . 90.5(2) ?
C15 O16 C18 C23 . . . . -94.2(2) ?
C23 C18 C19 C20 . . . . -1.1(3) ?
O16 C18 C19 C20 . . . . 173.85(19) ?
C23 C18 C19 C24 . . . . 179.2(2) ?
O16 C18 C19 C24 . . . . -5.9(3) ?
C18 C19 C20 C21 . . . . 0.0(4) ?
C24 C19 C20 C21 . . . . 179.8(3) ?
C19 C20 C21 C22 . . . . 0.4(4) ?
C20 C21 C22 C23 . . . . 0.1(4) ?
C19 C18 C23 C22 . . . . 1.5(3) ?
O16 C18 C23 C22 . . . . -173.29(17) ?
C19 C18 C23 C25 . . . . -177.9(2) ?
O16 C18 C23 C25 . . . . 7.3(3) ?
C21 C22 C23 C18 . . . . -1.0(4) ?
C21 C22 C23 C25 . . . . 178.4(2) ?
O30 S27 C31 F33 . . . . -178.7(2) ?
O29 S27 C31 F33 . . . . 61.1(3) ?
O28 S27 C31 F33 . . . . -58.3(3) ?
O30 S27 C31 F32 . . . . -56.7(2) ?
O29 S27 C31 F32 . . . . -177.0(2) ?
O28 S27 C31 F32 . . . . 63.7(2) ?
O30 S27 C31 F34 . . . . 62.4(2) ?
O29 S27 C31 F34 . . . . -57.9(2) ?
O28 S27 C31 F34 . . . . -177.18(19) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11651193
