#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/14/2221407.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_2221407
loop_
_publ_author_name
'Krzymiński, Karol'
'Trzybiński, Damian'
'Sikorski, Artur'
'Błażejowski, Jerzy'
_publ_section_title
;
 9-[(2,6-Dimethoxyphenoxy)carbonyl]-10-methylacridinium
 trifluoromethanesulfonate
;
_journal_coeditor_code           IS2390
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o789
_journal_page_last               o790
_journal_paper_doi               10.1107/S1600536809007570
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C23 H20 N O4 +, C F3 S O3 -'
_chemical_formula_moiety         'C23 H20 N O4 +, C F3 S O3 -'
_chemical_formula_sum            'C24 H20 F3 N O7 S'
_chemical_formula_weight         523.48
_chemical_name_systematic
;9-[(2,6-Dimethoxyphenoxy)carbonyl]-10-methylacridinium
 trifluoromethanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.462(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6803(4)
_cell_length_b                   14.7434(5)
_cell_length_c                   13.6286(5)
_cell_measurement_reflns_used    6747
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      3.14
_cell_volume                     2342.66(14)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlisRED (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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20680
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0394
_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)+(0.0672P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                2274
_reflns_number_total             4160
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2390.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2221407
_cod_database_fobs_code          2221407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
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 0.7814(2) 0.40388(17) 0.39746(18) 0.0638(6) Uani d . 1 . .
H H1 0.8256 0.3737 0.4462 0.077 Uiso calc R 1 . .
C C2 0.7685(2) 0.49461(18) 0.4029(2) 0.0758(8) Uani d . 1 . .
H H2 0.8031 0.5265 0.4556 0.091 Uiso calc R 1 . .
C C3 0.7034(2) 0.54073(18) 0.3296(2) 0.0732(8) Uani d . 1 . .
H H3 0.6953 0.6033 0.3341 0.088 Uiso calc R 1 . .
C C4 0.6517(2) 0.49643(17) 0.2521(2) 0.0651(7) Uani d . 1 . .
H H4 0.6096 0.5289 0.2038 0.078 Uiso calc R 1 . .
C C5 0.5619(2) 0.2128(2) 0.08150(18) 0.0665(7) Uani d . 1 . .
H H5 0.5216 0.2437 0.0310 0.080 Uiso calc R 1 . .
C C6 0.5684(2) 0.1217(2) 0.0792(2) 0.0759(8) Uani d . 1 . .
H H6 0.5322 0.0908 0.0265 0.091 Uiso calc R 1 . .
C C7 0.6277(2) 0.07213(19) 0.1532(2) 0.0748(7) Uani d . 1 . .
H H7 0.6284 0.0091 0.1505 0.090 Uiso calc R 1 . .
C C8 0.6843(2) 0.11584(17) 0.22920(18) 0.0622(6) Uani d . 1 . .
H H8 0.7255 0.0828 0.2776 0.075 Uiso calc R 1 . .
C C9 0.73852(17) 0.26032(15) 0.31071(15) 0.0471(6) Uani d . 1 . .
N N10 0.61009(14) 0.35392(13) 0.16713(13) 0.0508(5) Uani d . 1 . .
C C11 0.72823(17) 0.35398(15) 0.31827(15) 0.0497(6) Uani d . 1 . .
C C12 0.66127(18) 0.40128(15) 0.24392(16) 0.0503(6) Uani d . 1 . .
C C13 0.68078(18) 0.21248(15) 0.23483(16) 0.0495(6) Uani d . 1 . .
C C14 0.61625(18) 0.26140(16) 0.16052(16) 0.0514(6) Uani d . 1 . .
C C15 0.8199(2) 0.21059(14) 0.38169(16) 0.0523(6) Uani d . 1 . .
O O16 0.77183(12) 0.18961(10) 0.46502(11) 0.0556(4) Uani d . 1 . .
O O17 0.91548(15) 0.19252(14) 0.36460(13) 0.0862(6) Uani d . 1 . .
C C18 0.84322(18) 0.14411(16) 0.53585(15) 0.0512(6) Uani d . 1 . .
C C19 0.84232(19) 0.05032(16) 0.53766(17) 0.0548(6) Uani d . 1 . .
C C20 0.9070(2) 0.00594(18) 0.61157(19) 0.0657(7) Uani d . 1 . .
H H20 0.9073 -0.0570 0.6151 0.079 Uiso calc R 1 . .
C C21 0.9708(2) 0.0567(2) 0.67943(19) 0.0742(8) Uani d . 1 . .
H H21 1.0134 0.0270 0.7296 0.089 Uiso calc R 1 . .
C C22 0.9739(2) 0.1498(2) 0.67584(17) 0.0700(7) Uani d . 1 . .
H H22 1.0185 0.1823 0.7224 0.084 Uiso calc R 1 . .
C C23 0.9101(2) 0.19452(17) 0.60234(16) 0.0569(6) Uani d . 1 . .
O O24 0.77711(14) 0.01014(11) 0.46366(12) 0.0674(5) Uani d . 1 . .
C C25 0.7774(2) -0.08702(17) 0.4597(2) 0.0771(8) Uani d . 1 . .
H H25A 0.7387 -0.1068 0.3993 0.116 Uiso calc R 1 . .
H H25B 0.7386 -0.1108 0.5143 0.116 Uiso calc R 1 . .
H H25C 0.8551 -0.1086 0.4629 0.116 Uiso calc R 1 . .
O O26 0.90647(16) 0.28607(12) 0.58923(12) 0.0754(5) Uani d . 1 . .
C C27 0.9977(3) 0.3383(2) 0.6341(2) 0.0978(10) Uani d . 1 . .
H H27A 0.9918 0.3998 0.6111 0.147 Uiso calc R 1 . .
H H27B 1.0698 0.3132 0.6172 0.147 Uiso calc R 1 . .
H H27C 0.9932 0.3372 0.7042 0.147 Uiso calc R 1 . .
C C28 0.5417(2) 0.40504(19) 0.09069(19) 0.0798(8) Uani d . 1 . .
H H28A 0.5904 0.4472 0.0593 0.120 Uiso calc R 1 . .
H H28B 0.4816 0.4376 0.1205 0.120 Uiso calc R 1 . .
H H28C 0.5086 0.3635 0.0426 0.120 Uiso calc R 1 . .
S S29 0.62429(6) 0.72700(4) 0.67537(5) 0.0605(2) Uani d . 1 . .
O O30 0.6575(2) 0.73286(15) 0.77722(13) 0.1141(8) Uani d . 1 . .
O O31 0.59056(15) 0.81084(11) 0.62945(13) 0.0719(5) Uani d . 1 . .
O O32 0.55268(15) 0.65261(13) 0.64848(15) 0.0913(6) Uani d . 1 . .
C C33 0.7559(2) 0.70003(18) 0.6202(2) 0.0687(7) Uani d . 1 . .
F F34 0.79921(14) 0.62064(11) 0.65070(14) 0.1050(6) Uani d . 1 . .
F F35 0.83549(13) 0.76166(12) 0.64108(16) 0.1158(6) Uani d . 1 . .
F F36 0.74067(16) 0.69624(13) 0.52297(12) 0.1107(6) 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'
F F 0.0171 0.0103 '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'
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 . . 120.8(2) ?
C2 C1 H1 . . 119.6 ?
C11 C1 H1 . . 119.6 ?
C1 C2 C3 . . 120.1(3) ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C4 C3 C2 . . 121.5(2) ?
C4 C3 H3 . . 119.3 ?
C2 C3 H3 . . 119.3 ?
C3 C4 C12 . . 120.5(2) ?
C3 C4 H4 . . 119.7 ?
C12 C4 H4 . . 119.7 ?
C6 C5 C14 . . 120.1(2) ?
C6 C5 H5 . . 119.9 ?
C14 C5 H5 . . 119.9 ?
C5 C6 C7 . . 122.1(3) ?
C5 C6 H6 . . 118.9 ?
C7 C6 H6 . . 118.9 ?
C8 C7 C6 . . 120.0(2) ?
C8 C7 H7 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C7 C8 C13 . . 120.0(2) ?
C7 C8 H8 . . 120.0 ?
C13 C8 H8 . . 120.0 ?
C11 C9 C13 . . 121.2(2) ?
C11 C9 C15 . . 119.3(2) ?
C13 C9 C15 . . 119.3(2) ?
C12 N10 C14 . . 122.52(18) ?
C12 N10 C28 . . 118.1(2) ?
C14 N10 C28 . . 119.28(19) ?
C9 C11 C1 . . 122.4(2) ?
C9 C11 C12 . . 118.7(2) ?
C1 C11 C12 . . 118.9(2) ?
N10 C12 C4 . . 122.4(2) ?
N10 C12 C11 . . 119.4(2) ?
C4 C12 C11 . . 118.2(2) ?
C9 C13 C14 . . 119.0(2) ?
C9 C13 C8 . . 122.1(2) ?
C14 C13 C8 . . 118.9(2) ?
N10 C14 C5 . . 122.2(2) ?
N10 C14 C13 . . 119.1(2) ?
C5 C14 C13 . . 118.7(2) ?
O17 C15 O16 . . 124.5(2) ?
O17 C15 C9 . . 123.3(2) ?
O16 C15 C9 . . 112.20(19) ?
C15 O16 C18 . . 115.60(16) ?
C23 C18 C19 . . 122.2(2) ?
C23 C18 O16 . . 118.9(2) ?
C19 C18 O16 . . 118.9(2) ?
O24 C19 C18 . . 115.2(2) ?
O24 C19 C20 . . 126.1(2) ?
C18 C19 C20 . . 118.7(2) ?
C21 C20 C19 . . 118.8(2) ?
C21 C20 H20 . . 120.6 ?
C19 C20 H20 . . 120.6 ?
C20 C21 C22 . . 122.3(2) ?
C20 C21 H21 . . 118.8 ?
C22 C21 H21 . . 118.8 ?
C21 C22 C23 . . 119.3(3) ?
C21 C22 H22 . . 120.4 ?
C23 C22 H22 . . 120.4 ?
O26 C23 C18 . . 115.9(2) ?
O26 C23 C22 . . 125.5(2) ?
C18 C23 C22 . . 118.7(2) ?
C19 O24 C25 . . 117.39(19) ?
O24 C25 H25A . . 109.5 ?
O24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
O24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C23 O26 C27 . . 117.6(2) ?
O26 C27 H27A . . 109.5 ?
O26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N10 C28 H28A . . 109.5 ?
N10 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
N10 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O32 S29 O30 . . 115.00(13) ?
O32 S29 O31 . . 114.45(12) ?
O30 S29 O31 . . 115.25(12) ?
O32 S29 C33 . . 103.15(12) ?
O30 S29 C33 . . 103.43(14) ?
O31 S29 C33 . . 103.20(11) ?
F35 C33 F36 . . 107.1(2) ?
F35 C33 F34 . . 106.8(2) ?
F36 C33 F34 . . 107.5(2) ?
F35 C33 S29 . . 111.5(2) ?
F36 C33 S29 . . 111.15(18) ?
F34 C33 S29 . . 112.49(19) ?
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 . 1.349(3) ?
C1 C11 . 1.418(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.396(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.353(3) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.412(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.345(4) ?
C5 C14 . 1.412(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.396(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.357(3) ?
C7 H7 . 0.9300 ?
C8 C13 . 1.428(3) ?
C8 H8 . 0.9300 ?
C9 C11 . 1.390(3) ?
C9 C13 . 1.392(3) ?
C9 C15 . 1.506(3) ?
N10 C12 . 1.366(3) ?
N10 C14 . 1.369(3) ?
N10 C28 . 1.480(3) ?
C11 C12 . 1.424(3) ?
C13 C14 . 1.422(3) ?
C15 O17 . 1.184(2) ?
C15 O16 . 1.334(2) ?
O16 C18 . 1.407(2) ?
C18 C23 . 1.377(3) ?
C18 C19 . 1.383(3) ?
C19 O24 . 1.362(3) ?
C19 C20 . 1.387(3) ?
C20 C21 . 1.374(3) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.374(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.380(3) ?
C22 H22 . 0.9300 ?
C23 O26 . 1.362(3) ?
O24 C25 . 1.433(3) ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
O26 C27 . 1.423(3) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
S29 O32 . 1.4142(19) ?
S29 O30 . 1.421(2) ?
S29 O31 . 1.4300(17) ?
S29 C33 . 1.796(3) ?
C33 F35 . 1.319(3) ?
C33 F36 . 1.327(3) ?
C33 F34 . 1.332(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
C3 H3 O30 1_555 1_555 4_564 0.93 2.57 3.449(3) 158 y
C4 H4 O31 1_555 1_555 4_564 0.93 2.58 3.352(3) 141 y
C7 H7 O32 1_555 1_555 4_554 0.93 2.54 3.427(3) 159 y
C27 H27C O17 1_555 1_555 4_555 0.96 2.46 3.371(3) 159 y
C25 H25C Cg4 1_555 1_555 3_756 0.96 2.98 3.845(3) 150 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 . . . . -0.7(4) ?
C1 C2 C3 C4 . . . . 0.2(4) ?
C2 C3 C4 C12 . . . . 0.8(4) ?
C14 C5 C6 C7 . . . . 0.1(4) ?
C5 C6 C7 C8 . . . . -2.1(4) ?
C6 C7 C8 C13 . . . . 1.7(4) ?
C13 C9 C11 C1 . . . . 176.74(19) ?
C15 C9 C11 C1 . . . . -7.6(3) ?
C13 C9 C11 C12 . . . . -2.9(3) ?
C15 C9 C11 C12 . . . . 172.79(19) ?
C2 C1 C11 C9 . . . . -179.3(2) ?
C2 C1 C11 C12 . . . . 0.3(3) ?
C14 N10 C12 C4 . . . . -177.94(19) ?
C28 N10 C12 C4 . . . . -0.5(3) ?
C14 N10 C12 C11 . . . . 2.9(3) ?
C28 N10 C12 C11 . . . . -179.61(19) ?
C3 C4 C12 N10 . . . . 179.7(2) ?
C3 C4 C12 C11 . . . . -1.1(3) ?
C9 C11 C12 N10 . . . . -0.6(3) ?
C1 C11 C12 N10 . . . . 179.75(18) ?
C9 C11 C12 C4 . . . . -179.77(18) ?
C1 C11 C12 C4 . . . . 0.6(3) ?
C11 C9 C13 C14 . . . . 4.1(3) ?
C15 C9 C13 C14 . . . . -171.59(19) ?
C11 C9 C13 C8 . . . . -175.94(19) ?
C15 C9 C13 C8 . . . . 8.4(3) ?
C7 C8 C13 C9 . . . . -179.3(2) ?
C7 C8 C13 C14 . . . . 0.7(3) ?
C12 N10 C14 C5 . . . . 179.21(18) ?
C28 N10 C14 C5 . . . . 1.8(3) ?
C12 N10 C14 C13 . . . . -1.7(3) ?
C28 N10 C14 C13 . . . . -179.15(19) ?
C6 C5 C14 N10 . . . . -178.6(2) ?
C6 C5 C14 C13 . . . . 2.3(3) ?
C9 C13 C14 N10 . . . . -1.8(3) ?
C8 C13 C14 N10 . . . . 178.23(18) ?
C9 C13 C14 C5 . . . . 177.31(18) ?
C8 C13 C14 C5 . . . . -2.7(3) ?
C11 C9 C15 O17 . . . . -94.4(3) ?
C13 C9 C15 O17 . . . . 81.4(3) ?
C11 C9 C15 O16 . . . . 85.7(2) ?
C13 C9 C15 O16 . . . . -98.5(2) ?
O17 C15 O16 C18 . . . . 1.0(3) ?
C9 C15 O16 C18 . . . . -179.09(18) ?
C15 O16 C18 C23 . . . . 88.2(2) ?
C15 O16 C18 C19 . . . . -93.1(2) ?
C23 C18 C19 O24 . . . . -176.27(18) ?
O16 C18 C19 O24 . . . . 5.0(3) ?
C23 C18 C19 C20 . . . . 2.9(3) ?
O16 C18 C19 C20 . . . . -175.80(18) ?
O24 C19 C20 C21 . . . . 178.2(2) ?
C18 C19 C20 C21 . . . . -0.9(3) ?
C19 C20 C21 C22 . . . . -0.9(4) ?
C20 C21 C22 C23 . . . . 0.7(4) ?
C19 C18 C23 O26 . . . . 177.12(18) ?
O16 C18 C23 O26 . . . . -4.2(3) ?
C19 C18 C23 C22 . . . . -3.1(3) ?
O16 C18 C23 C22 . . . . 175.59(18) ?
C21 C22 C23 O26 . . . . -179.0(2) ?
C21 C22 C23 C18 . . . . 1.3(3) ?
C18 C19 O24 C25 . . . . 177.29(18) ?
C20 C19 O24 C25 . . . . -1.8(3) ?
C18 C23 O26 C27 . . . . -160.7(2) ?
C22 C23 O26 C27 . . . . 19.5(3) ?
O32 S29 C33 F35 . . . . -177.69(18) ?
O30 S29 C33 F35 . . . . -57.6(2) ?
O31 S29 C33 F35 . . . . 62.9(2) ?
O32 S29 C33 F36 . . . . 62.8(2) ?
O30 S29 C33 F36 . . . . -177.05(19) ?
O31 S29 C33 F36 . . . . -56.6(2) ?
O32 S29 C33 F34 . . . . -57.7(2) ?
O30 S29 C33 F34 . . . . 62.4(2) ?
O31 S29 C33 F34 . . . . -177.18(18) ?
loop_
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1 ChemSpider 30655741
