##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2010-10-04
_journal_date_accepted     2010-10-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     11
_journal_page_first     o2929
_journal_page_last     o2930
_journal_paper_category     QO
_journal_coeditor_code     NG5042
_publ_contact_author_name     'Prof Jerzy Błażejowski'
_publ_contact_author_address
;
Faculty of Chemistry
University of Gdańsk
J. Sobieskiego 18
80-952 Gdańsk
Poland
;
_publ_contact_author_email     bla@chem.univ.gda.pl
_publ_contact_author_fax     '+48 58 523 53 57'
_publ_contact_author_phone     '+48 58 523 53 31'
_publ_section_title
;
9-(2,6-Dimethylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Damian Trzybiński' ?
;
Faculty of Chemistry
University of Gdańsk
J. Sobieskiego 18
80-952 Gdańsk
Poland
;
    'Karol Krzymiński' ?
;
Faculty of Chemistry
University of Gdańsk
J. Sobieskiego 18
80-952 Gdańsk
Poland
;
    'Jerzy Błażejowski'
;
?
;
;
Faculty of Chemistry
University of Gdańsk
J. Sobieskiego 18
80-952 Gdańsk
Poland
;
data_I
_chemical_name_systematic
;
9-(2,6-Dimethylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
;
_chemical_formula_moiety     'C23 H20 N O2 +, C F3 S O3 -'
_chemical_formula_sum     'C24 H20 F3 N O5 S'
_chemical_formula_iupac     'C23 H20 N O2 +, C F3 S O3 -'
_chemical_formula_weight     491.48
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     9.5841(4)
_cell_length_b     11.2491(6)
_cell_length_c     12.1738(3)
_cell_angle_alpha     106.080(3)
_cell_angle_beta     101.890(3)
_cell_angle_gamma     110.755(4)
_cell_volume     1109.66(8)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     66666
_cell_measurement_theta_min     3.0415
_cell_measurement_theta_max     29.1207
_cell_measurement_temperature     295(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'light-yellow'
_exptl_crystal_size_max     0.58
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.471
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     508
_exptl_absorpt_coefficient_mu     0.209
_exptl_absorpt_correction_type     none
_exptl_special_details     ?
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction Gemini R Ultra Ruby CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10.4002
_diffrn_reflns_number     9670
_diffrn_reflns_av_R_equivalents     0.0164
_diffrn_reflns_av_sigmaI/netI     0.0169
_diffrn_reflns_theta_min     3.05
_diffrn_reflns_theta_max     25.05
_diffrn_reflns_theta_full     25.05
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     3922
_reflns_number_gt     3124
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0517
_refine_ls_R_factor_gt     0.0419
_refine_ls_wR_factor_gt     0.1208
_refine_ls_wR_factor_ref     0.1253
_refine_ls_goodness_of_fit_ref     1.088
_refine_ls_restrained_S_all     1.087
_refine_ls_number_reflns     3922
_refine_ls_number_parameters     321
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0673P)²+0.2264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.330
_refine_diff_density_min     -0.270
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement     'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_reduction     'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
              'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
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 . .
_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 . 1.357(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_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_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_
    _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
