##############################################################################
###                                                                        ###
###        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     2009-02-11
_journal_date_accepted     2009-03-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      4
_journal_page_first     o789
_journal_page_last     o790
_journal_paper_category     QO
_journal_coeditor_code     IS2390
_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-Dimethoxyphenoxy)carbonyl]-10-methylacridinium
trifluoromethanesulfonate
;
loop_
    _publ_author_name
    _publ_author_address
    'Karol Krzymiński'
;
Faculty of Chemistry
University of Gdańsk
J. Sobieskiego 18
80-952 Gdańsk
Poland
;
    'Damian Trzybiński'
;
Faculty of Chemistry
University of Gdańsk
J. Sobieskiego 18
80-952 Gdańsk
Poland
;
    'Artur Sikorski'
;
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-Dimethoxyphenoxy)carbonyl]-10-methylacridinium trifluoromethanesulfonate
;
_chemical_formula_moiety     'C23 H20 N O4 +, C F3 S O3 -'
_chemical_formula_sum     'C24 H20 F3 N O7 S'
_chemical_formula_iupac     'C23 H20 N O4 +, C F3 S O3 -'
_chemical_formula_weight     523.48
_symmetry_cell_setting     'monoclinic'
_symmetry_space_group_name_H-M     'P 21/c '
_symmetry_space_group_name_Hall     '-p 2ybc'
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'
_cell_length_a     11.6803(4)
_cell_length_b     14.7434(5)
_cell_length_c     13.6286(5)
_cell_angle_alpha     90.00
_cell_angle_beta     93.462(4)
_cell_angle_gamma     90.00
_cell_volume     2342.66(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6747
_cell_measurement_theta_min     3.14
_cell_measurement_theta_max     29.23
_cell_measurement_temperature     295(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.55
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.02
_exptl_crystal_density_diffrn     1.484
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1080
_exptl_absorpt_coefficient_mu     0.209
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_absorpt_correction_T_min     0.911
_exptl_absorpt_correction_T_max     0.995
_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     20680
_diffrn_reflns_av_R_equivalents     0.0447
_diffrn_reflns_av_sigmaI/netI     0.0434
_diffrn_reflns_theta_min     3.14
_diffrn_reflns_theta_max     25.10
_diffrn_reflns_theta_full     25.10
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     4160
_reflns_number_gt     2274
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0825
_refine_ls_R_factor_gt     0.0394
_refine_ls_wR_factor_gt     0.0998
_refine_ls_wR_factor_ref     0.1091
_refine_ls_goodness_of_fit_ref     0.867
_refine_ls_restrained_S_all     0.867
_refine_ls_number_reflns     4160
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0672P)²] 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     0.243
_refine_diff_density_min     -0.292
_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'
    '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'
_computing_data_collection     'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement     'CrysAlisRED (Oxford Diffraction, 2008)'
_computing_data_reduction     'CrysAlisRED (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 0.7814(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 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 . 1.349(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_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_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_
    _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
