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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# 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 2.1.    #
#                                                                            #
# 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/  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-11-18
_journal_date_accepted     2008-01-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      2
_journal_page_first     o481
_journal_page_last     o482
_journal_paper_category     QO
_journal_coeditor_code     NC2084
_publ_contact_author_name     'Jasinski, Jerry P.'
_publ_contact_author_address
;
Department of Chemistry
Keene State College
229 Main Street
Keene, New Hampshire 03435-2001
USA
;
_publ_contact_author_email     jjasinski@keene.edu
_publ_contact_author_fax     '603 358-2987'
_publ_contact_author_phone     '603 358-2563'
_publ_section_title
;\
Bis{4-[(Z)-N'-(4-hydroxybenzylidene)hydrazino]-8-(trifluoromethyl)\
quinolinium} sulfate dihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Jasinski, Jerry P.'
;
Department of Chemistry
Keene State College
229 Main Street
Keene, NH 03435-2001, USA
;
    'Butcher, Ray J.'
;
Department of Chemistry
Howard University
525 College Street NW
Washington
DC 20059, USA
;
    'Narayana, B.'
;
Department of Studies in Chemistry
Mangalore University
Mangalagangotri 574 199, India
;
    'Sunil, K.'
;
Department of Studies in Chemistry
Mangalore University
Mangalagangotri 574 199, India
;
    'Yathirajan, H. S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri
Mysore 570 006, India
;
data_I
_chemical_name_systematic
;
Bis{4-[(Z)-N'-(4-hydroxybenzylidene)hydrazino]-8-\
(trifluoromethyl)quinolinium} sulfate dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C17 H13 F3 N3 O +), O4 S 2-, 2(H2 O)'
_chemical_formula_sum     'C34 H30 F6 N6 O8 S'
_chemical_formula_iupac     '2C17 H13 F3 N3 O +, S1 O4 2-, 2H2 O'
_chemical_formula_weight     796.70
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/a '
_symmetry_space_group_name_Hall     '-P 2yab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z'
_cell_length_a     13.43490(10)
_cell_length_b     23.86010(10)
_cell_length_c     21.71740(10)
_cell_angle_alpha     90.00
_cell_angle_beta     96.8568(4)
_cell_angle_gamma     90.00
_cell_volume     6911.89(7)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     28034
_cell_measurement_theta_min     4.0965
_cell_measurement_theta_max     73.8334
_cell_measurement_temperature     200(2)
_exptl_crystal_description     'thick plate'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     0.55
_exptl_crystal_size_mid     0.37
_exptl_crystal_size_min     0.19
_exptl_crystal_density_diffrn     1.531
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     3280
_exptl_absorpt_coefficient_mu     1.679
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_absorpt_correction_T_min     0.441
_exptl_absorpt_correction_T_max     0.727
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     200(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     10.5081
_diffrn_reflns_number     45529
_diffrn_reflns_av_R_equivalents     0.0259
_diffrn_reflns_av_sigmaI/netI     0.0214
_diffrn_reflns_theta_min     4.10
_diffrn_reflns_theta_max     74.05
_diffrn_reflns_theta_full     69.00
_diffrn_measured_fraction_theta_max     0.978
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -29
_diffrn_reflns_limit_k_max     29
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <2%
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     13742
_reflns_number_gt     11290
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0494
_refine_ls_R_factor_gt     0.0428
_refine_ls_wR_factor_gt     0.1217
_refine_ls_wR_factor_ref     0.1272
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_restrained_S_all     1.053
_refine_ls_number_reflns     13742
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0961P)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     0.741
_refine_diff_density_min     -0.411
_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' 0.0181 0.0091
                         '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'
    'N' 'N' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0727 0.0534
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.3331 0.5567
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_cell_refinement     'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction     'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    S S1 0.66689(3) 0.187616(15) 0.499522(16) 0.02836(10) Uani d . 1 . .
    S S2 0.75736(3) 0.264569(16) 0.980196(16) 0.03112(10) Uani d . 1 . .
    F F1A 0.38287(9) 0.60885(6) 0.16001(6) 0.0492(3) Uani d . 1 . .
    F F2A 0.23142(8) 0.62688(5) 0.17582(6) 0.0456(3) Uani d . 1 . .
    F F3A 0.30734(11) 0.55656(5) 0.22072(6) 0.0549(3) Uani d . 1 . .
    F F1B 0.77439(9) 0.30958(6) 0.39611(5) 0.0505(3) Uani d . 1 . .
    F F2B 0.61525(9) 0.32051(5) 0.38017(5) 0.0454(3) Uani d . 1 . .
    F F3B 0.71268(11) 0.39064(5) 0.37049(6) 0.0528(3) Uani d . 1 . .
    F F1C 0.52317(9) 0.42538(5) 0.29453(6) 0.0497(3) Uani d . 1 . .
    F F2C 0.36467(9) 0.43361(5) 0.27143(7) 0.0504(3) Uani d . 1 . .
    F F3C 0.46481(11) 0.48564(5) 0.22683(7) 0.0548(3) Uani d . 1 . .
    F F1D 0.72434(11) 0.57600(6) 0.15532(6) 0.0581(3) Uani d . 1 . .
    F F2D 0.56809(9) 0.55653(5) 0.14721(5) 0.0463(3) Uani d . 1 . .
    F F3D 0.67439(11) 0.49953(5) 0.19391(6) 0.0552(3) Uani d . 1 . .
    O O1A 0.48294(10) 1.15354(5) 0.36284(6) 0.0369(3) Uani d . 1 . .
    H H1A 0.5222 1.1637 0.3938 0.044 Uiso calc R 1 . .
    O O1B 0.82685(15) -0.10351(6) -0.01295(9) 0.0600(4) Uani d . 1 . .
    H H1B 0.8211 -0.1274 0.0149 0.072 Uiso calc R 1 . .
    O O1C 0.51549(11) -0.12665(6) 0.14066(7) 0.0439(3) Uani d . 1 . .
    H H1C 0.5018 -0.1442 0.1072 0.053 Uiso calc R 1 . .
    O O1D 0.72708(11) 1.07763(5) 0.40646(6) 0.0399(3) Uani d . 1 . .
    H H1D 0.7263 1.0910 0.4422 0.048 Uiso calc R 1 . .
    O O11 0.57717(10) 0.19361(6) 0.53218(6) 0.0402(3) Uani d . 1 . .
    O O12 0.63883(10) 0.19895(5) 0.43294(5) 0.0365(3) Uani d . 1 . .
    O O13 0.70470(11) 0.12950(5) 0.50799(6) 0.0411(3) Uani d . 1 . .
    O O14 0.74565(10) 0.22713(5) 0.52553(6) 0.0391(3) Uani d . 1 . .
    O O21 0.70265(11) 0.30509(5) 0.93705(6) 0.0419(3) Uani d . 1 . .
    O O22 0.68867(11) 0.24572(6) 1.02472(6) 0.0435(3) Uani d . 1 . .
    O O23 0.84557(12) 0.29237(7) 1.01441(6) 0.0494(3) Uani d . 1 . .
    O O24 0.78908(12) 0.21622(6) 0.94591(7) 0.0490(3) Uani d . 1 . .
    O O1W 0.53785(14) 0.66106(7) 0.06907(7) 0.0520(4) Uani d D 1 . .
    H H1W1 0.5842(17) 0.6790(13) 0.0585(16) 0.078 Uiso d D 1 . .
    H H1W2 0.4867(15) 0.6696(15) 0.0473(15) 0.078 Uiso d D 1 . .
    O O2W 0.39849(12) 0.35357(7) 0.38120(7) 0.0516(4) Uani d D 1 . .
    H H2W1 0.353(2) 0.3742(12) 0.3894(15) 0.077 Uiso d D 1 . .
    H H2W2 0.410(2) 0.3341(13) 0.4128(12) 0.077 Uiso d D 1 . .
    O O3W 0.48321(15) 0.80476(10) 0.04431(11) 0.0758(6) Uani d D 1 . .
    H H3W1 0.5343(19) 0.802(2) 0.0270(19) 0.114 Uiso d D 1 . .
    H H3W2 0.438(2) 0.7906(19) 0.0191(17) 0.114 Uiso d D 1 . .
    O O4W 0.56157(16) 0.71447(10) 0.51613(13) 0.0818(7) Uani d D 1 . .
    H H4W1 0.532(3) 0.7452(12) 0.515(2) 0.123 Uiso d D 1 . .
    H H4W2 0.6178(18) 0.7226(18) 0.508(2) 0.123 Uiso d D 1 . .
    N N1A 0.34199(10) 0.72867(6) 0.18977(6) 0.0309(3) Uani d . 1 . .
    H H1AA 0.3257 0.7068 0.1575 0.037 Uiso calc R 1 . .
    N N2A 0.40367(10) 0.83468(6) 0.33901(6) 0.0296(3) Uani d . 1 . .
    H H2AB 0.4118 0.8217 0.3772 0.036 Uiso calc R 1 . .
    N N3A 0.40772(10) 0.89174(6) 0.32737(6) 0.0310(3) Uani d . 1 . .
    N N1B 0.68578(10) 0.22189(6) 0.31392(6) 0.0291(3) Uani d . 1 . .
    H H1BA 0.6837 0.2300 0.3533 0.035 Uiso calc R 1 . .
    N N2B 0.69915(10) 0.17935(6) 0.13111(6) 0.0279(3) Uani d . 1 . .
    H H2BB 0.6984 0.2050 0.1019 0.034 Uiso calc R 1 . .
    N N3B 0.70759(10) 0.12263(6) 0.11726(6) 0.0301(3) Uani d . 1 . .
    N N1C 0.43842(10) 0.31498(6) 0.27005(6) 0.0295(3) Uani d . 1 . .
    H H1CA 0.4313 0.3398 0.2992 0.035 Uiso calc R 1 . .
    N N2C 0.44382(10) 0.19512(6) 0.13377(6) 0.0300(3) Uani d . 1 . .
    H H2CB 0.4341 0.2047 0.0944 0.036 Uiso calc R 1 . .
    N N3C 0.45725(10) 0.13929(6) 0.15104(6) 0.0315(3) Uani d . 1 . .
    N N1D 0.60597(10) 0.67250(6) 0.19298(6) 0.0308(3) Uani d . 1 . .
    H H1DA 0.5954 0.6544 0.1575 0.037 Uiso calc R 1 . .
    N N2D 0.65741(10) 0.76047(5) 0.35705(6) 0.0280(3) Uani d . 1 . .
    H H2DB 0.6703 0.7429 0.3928 0.034 Uiso calc R 1 . .
    N N3D 0.65647(10) 0.81849(5) 0.35395(6) 0.0290(3) Uani d . 1 . .
    C C1A 0.35732(12) 0.64644(7) 0.25706(8) 0.0320(3) Uani d . 1 . .
    C C2A 0.38460(13) 0.62364(7) 0.31475(8) 0.0350(3) Uani d . 1 . .
    H H2AA 0.3841 0.5841 0.3201 0.042 Uiso calc R 1 . .
    C C3A 0.41310(13) 0.65853(8) 0.36574(8) 0.0349(3) Uani d . 1 . .
    H H3AA 0.4333 0.6425 0.4053 0.042 Uiso calc R 1 . .
    C C4A 0.41202(12) 0.71545(7) 0.35901(7) 0.0305(3) Uani d . 1 . .
    H H4AA 0.4284 0.7387 0.3943 0.037 Uiso calc R 1 . .
    C C5A 0.38664(11) 0.74009(7) 0.29990(7) 0.0266(3) Uani d . 1 . .
    C C6A 0.38709(11) 0.80012(7) 0.29088(7) 0.0274(3) Uani d . 1 . .
    C C7A 0.36927(12) 0.82069(7) 0.22972(7) 0.0314(3) Uani d . 1 . .
    H H7AA 0.3724 0.8598 0.2221 0.038 Uiso calc R 1 . .
    C C8A 0.34752(13) 0.78431(8) 0.18157(7) 0.0328(3) Uani d . 1 . .
    H H8AA 0.3358 0.7989 0.1406 0.039 Uiso calc R 1 . .
    C C9A 0.36138(11) 0.70516(7) 0.24806(7) 0.0286(3) Uani d . 1 . .
    C C10A 0.32063(13) 0.60916(8) 0.20370(9) 0.0369(4) Uani d . 1 . .
    C C11A 0.41583(13) 0.92246(7) 0.37550(8) 0.0337(3) Uani d . 1 . .
    H H11A 0.4166 0.9056 0.4152 0.040 Uiso calc R 1 . .
    C C12A 0.42402(12) 0.98322(7) 0.37085(7) 0.0320(3) Uani d . 1 . .
    C C13A 0.41453(13) 1.01174(7) 0.31441(7) 0.0335(3) Uani d . 1 . .
    H H13A 0.3953 0.9920 0.2769 0.040 Uiso calc R 1 . .
    C C14A 0.43297(13) 1.06857(7) 0.31306(7) 0.0346(3) Uani d . 1 . .
    H H14A 0.4256 1.0878 0.2745 0.042 Uiso calc R 1 . .
    C C15A 0.46239(12) 1.09814(7) 0.36776(7) 0.0301(3) Uani d . 1 . .
    C C16A 0.46704(15) 1.07083(8) 0.42426(8) 0.0397(4) Uani d . 1 . .
    H H16A 0.4842 1.0908 0.4619 0.048 Uiso calc R 1 . .
    C C17A 0.44635(16) 1.01388(8) 0.42514(8) 0.0419(4) Uani d . 1 . .
    H H17A 0.4475 0.9953 0.4639 0.050 Uiso calc R 1 . .
    C C1B 0.70261(11) 0.32146(7) 0.29216(7) 0.0309(3) Uani d . 1 . .
    C C2B 0.71193(12) 0.36314(7) 0.24994(8) 0.0336(3) Uani d . 1 . .
    H H2BA 0.7182 0.4009 0.2636 0.040 Uiso calc R 1 . .
    C C3B 0.71234(12) 0.35092(7) 0.18666(8) 0.0326(3) Uani d . 1 . .
    H H3BA 0.7181 0.3803 0.1578 0.039 Uiso calc R 1 . .
    C C4B 0.70436(11) 0.29630(7) 0.16667(7) 0.0287(3) Uani d . 1 . .
    H H4BA 0.7045 0.2882 0.1238 0.034 Uiso calc R 1 . .
    C C5B 0.69594(10) 0.25208(7) 0.20877(7) 0.0255(3) Uani d . 1 . .
    C C6B 0.69224(10) 0.19367(7) 0.18988(7) 0.0260(3) Uani d . 1 . .
    C C7B 0.68425(12) 0.15244(7) 0.23553(7) 0.0295(3) Uani d . 1 . .
    H H7BA 0.6813 0.1139 0.2245 0.035 Uiso calc R 1 . .
    C C8B 0.68081(11) 0.16813(7) 0.29590(7) 0.0298(3) Uani d . 1 . .
    H H8BA 0.6747 0.1399 0.3261 0.036 Uiso calc R 1 . .
    C C9B 0.69409(10) 0.26466(7) 0.27264(7) 0.0263(3) Uani d . 1 . .
    C C10B 0.70130(13) 0.33571(8) 0.35973(8) 0.0370(4) Uani d . 1 . .
    C C11B 0.73397(12) 0.11286(7) 0.06376(7) 0.0314(3) Uani d . 1 . .
    H H11B 0.7411 0.1431 0.0362 0.038 Uiso calc R 1 . .
    C C12B 0.75329(13) 0.05546(7) 0.04440(7) 0.0312(3) Uani d . 1 . .
    C C13B 0.72313(12) 0.00811(7) 0.07544(7) 0.0323(3) Uani d . 1 . .
    H H13B 0.6866 0.0128 0.1100 0.039 Uiso calc R 1 . .
    C C14B 0.74556(13) -0.04518(7) 0.05668(8) 0.0349(3) Uani d . 1 . .
    H H14B 0.7228 -0.0770 0.0773 0.042 Uiso calc R 1 . .
    C C15B 0.80194(15) -0.05220(8) 0.00714(9) 0.0414(4) Uani d . 1 . .
    C C16B 0.83228(18) -0.00535(9) -0.02404(10) 0.0491(5) Uani d . 1 . .
    H H16B 0.8705 -0.0100 -0.0578 0.059 Uiso calc R 1 . .
    C C17B 0.80718(16) 0.04761(8) -0.00628(8) 0.0416(4) Uani d . 1 . .
    H H17B 0.8266 0.0792 -0.0286 0.050 Uiso calc R 1 . .
    C C1C 0.45406(12) 0.39089(7) 0.19689(8) 0.0331(3) Uani d . 1 . .
    C C2C 0.46737(13) 0.40745(7) 0.13768(9) 0.0378(4) Uani d . 1 . .
    H H2CA 0.4726 0.4462 0.1287 0.045 Uiso calc R 1 . .
    C C3C 0.47331(14) 0.36817(8) 0.09071(8) 0.0387(4) Uani d . 1 . .
    H H3CA 0.4841 0.3803 0.0504 0.046 Uiso calc R 1 . .
    C C4C 0.46365(13) 0.31206(7) 0.10262(8) 0.0339(3) Uani d . 1 . .
    H H4CA 0.4663 0.2856 0.0701 0.041 Uiso calc R 1 . .
    C C5C 0.44977(11) 0.29300(7) 0.16300(7) 0.0277(3) Uani d . 1 . .
    C C6C 0.44602(11) 0.23400(7) 0.17822(7) 0.0272(3) Uani d . 1 . .
    C C7C 0.44761(11) 0.21926(7) 0.24094(7) 0.0280(3) Uani d . 1 . .
    H H7CA 0.4531 0.1810 0.2532 0.034 Uiso calc R 1 . .
    C C8C 0.44122(11) 0.26022(7) 0.28428(7) 0.0284(3) Uani d . 1 . .
    H H8CA 0.4387 0.2495 0.3262 0.034 Uiso calc R 1 . .
    C C9C 0.44641(11) 0.33293(7) 0.21064(7) 0.0282(3) Uani d . 1 . .
    C C10C 0.45138(14) 0.43391(7) 0.24691(10) 0.0388(4) Uani d . 1 . .
    C C11C 0.44711(13) 0.10421(7) 0.10625(8) 0.0338(3) Uani d . 1 . .
    H H11C 0.4270 0.1174 0.0654 0.041 Uiso calc R 1 . .
    C C12C 0.46553(12) 0.04426(7) 0.11611(8) 0.0329(3) Uani d . 1 . .
    C C13C 0.50844(14) 0.02223(8) 0.17285(8) 0.0368(3) Uani d . 1 . .
    H H13C 0.5268 0.0467 0.2068 0.044 Uiso calc R 1 . .
    C C14C 0.52437(15) -0.03457(8) 0.18002(8) 0.0398(4) Uani d . 1 . .
    H H14C 0.5533 -0.0489 0.2189 0.048 Uiso calc R 1 . .
    C C15C 0.49837(13) -0.07113(7) 0.13077(8) 0.0349(3) Uani d . 1 . .
    C C16C 0.45736(15) -0.04976(8) 0.07377(9) 0.0435(4) Uani d . 1 . .
    H H16C 0.4403 -0.0742 0.0396 0.052 Uiso calc R 1 . .
    C C17C 0.44146(15) 0.00738(8) 0.06702(9) 0.0430(4) Uani d . 1 . .
    H H17C 0.4135 0.0217 0.0279 0.052 Uiso calc R 1 . .
    C C1D 0.64734(12) 0.58375(7) 0.24630(8) 0.0314(3) Uani d . 1 . .
    C C2D 0.66576(13) 0.55508(7) 0.30099(9) 0.0357(3) Uani d . 1 . .
    H H2DA 0.6749 0.5156 0.3003 0.043 Uiso calc R 1 . .
    C C3D 0.67130(13) 0.58297(7) 0.35787(8) 0.0350(3) Uani d . 1 . .
    H H3DA 0.6815 0.5623 0.3955 0.042 Uiso calc R 1 . .
    C C4D 0.66203(12) 0.64020(7) 0.35952(7) 0.0297(3) Uani d . 1 . .
    H H4DA 0.6683 0.6590 0.3983 0.036 Uiso calc R 1 . .
    C C5D 0.64323(11) 0.67139(6) 0.30411(7) 0.0264(3) Uani d . 1 . .
    C C6D 0.63804(11) 0.73205(6) 0.30392(7) 0.0261(3) Uani d . 1 . .
    C C7D 0.61317(11) 0.75954(7) 0.24666(7) 0.0290(3) Uani d . 1 . .
    H H7DA 0.6078 0.7992 0.2451 0.035 Uiso calc R 1 . .
    C C8D 0.59695(12) 0.72870(7) 0.19352(7) 0.0310(3) Uani d . 1 . .
    H H8DA 0.5786 0.7476 0.1554 0.037 Uiso calc R 1 . .
    C C9D 0.63124(11) 0.64288(6) 0.24669(7) 0.0273(3) Uani d . 1 . .
    C C10D 0.65298(14) 0.55395(8) 0.18568(9) 0.0384(4) Uani d . 1 . .
    C C11D 0.67856(12) 0.84395(7) 0.40515(7) 0.0306(3) Uani d . 1 . .
    H H11D 0.6895 0.8233 0.4428 0.037 Uiso calc R 1 . .
    C C12D 0.68713(12) 0.90504(7) 0.40613(7) 0.0293(3) Uani d . 1 . .
    C C13D 0.67608(13) 0.93616(7) 0.35097(7) 0.0325(3) Uani d . 1 . .
    H H13D 0.6591 0.9176 0.3125 0.039 Uiso calc R 1 . .
    C C14D 0.68964(14) 0.99353(7) 0.35203(8) 0.0354(3) Uani d . 1 . .
    H H14D 0.6826 1.0141 0.3143 0.042 Uiso calc R 1 . .
    C C15D 0.71355(13) 1.02134(7) 0.40816(8) 0.0320(3) Uani d . 1 . .
    C C16D 0.72377(15) 0.99121(7) 0.46336(8) 0.0380(4) Uani d . 1 . .
    H H16D 0.7396 1.0101 0.5018 0.046 Uiso calc R 1 . .
    C C17D 0.71078(15) 0.93350(7) 0.46207(8) 0.0360(3) Uani d . 1 . .
    H H17D 0.7181 0.9131 0.4999 0.043 Uiso calc R 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
    S1 O12 . 1.4750(11) ?
    S1 O11 . 1.4767(13) ?
    S1 O14 . 1.4782(13) ?
    S1 O13 . 1.4808(13) ?
    S2 O24 . 1.4636(14) ?
    S2 O23 . 1.4786(15) ?
    S2 O21 . 1.4794(13) ?
    S2 O22 . 1.4838(13) ?
    F1A C10A . 1.338(2) ?
    F2A C10A . 1.345(2) ?
    F3A C10A . 1.326(2) ?
    F1B C10B . 1.339(2) ?
    F2B C10B . 1.337(2) ?
    F3B C10B . 1.337(2) ?
    F1C C10C . 1.343(2) ?
    F2C C10C . 1.337(2) ?
    F3C C10C . 1.329(2) ?
    F1D C10D . 1.335(2) ?
    F2D C10D . 1.332(2) ?
    F3D C10D . 1.337(2) ?
    O1A C15A . 1.357(2) ?
    O1A H1A . 0.8400 ?
    O1B C15B . 1.355(2) ?
    O1B H1B . 0.8400 ?
    O1C C15C . 1.357(2) ?
    O1C H1C . 0.8400 ?
    O1D C15D . 1.3564(19) ?
    O1D H1D . 0.8400 ?
    O1W H1W1 . 0.810(17) ?
    O1W H1W2 . 0.812(17) ?
    O2W H2W1 . 0.821(17) ?
    O2W H2W2 . 0.828(17) ?
    O3W H3W1 . 0.824(18) ?
    O3W H3W2 . 0.841(18) ?
    O4W H4W1 . 0.835(18) ?
    O4W H4W2 . 0.820(19) ?
    N1A C8A . 1.343(2) ?
    N1A C9A . 1.381(2) ?
    N1A H1AA . 0.8800 ?
    N2A C6A . 1.329(2) ?
    N2A N3A . 1.3870(19) ?
    N2A H2AB . 0.8800 ?
    N3A C11A . 1.271(2) ?
    N1B C8B . 1.340(2) ?
    N1B C9B . 1.372(2) ?
    N1B H1BA . 0.8800 ?
    N2B C6B . 1.335(2) ?
    N2B N3B . 1.3938(18) ?
    N2B H2BB . 0.8800 ?
    N3B C11B . 1.276(2) ?
    N1C C8C . 1.342(2) ?
    N1C C9C . 1.376(2) ?
    N1C H1CA . 0.8800 ?
    N2C C6C . 1.337(2) ?
    N2C N3C . 1.3898(19) ?
    N2C H2CB . 0.8800 ?
    N3C C11C . 1.278(2) ?
    N1D C8D . 1.347(2) ?
    N1D C9D . 1.371(2) ?
    N1D H1DA . 0.8800 ?
    N2D C6D . 1.337(2) ?
    N2D N3D . 1.3859(17) ?
    N2D H2DB . 0.8800 ?
    N3D C11D . 1.271(2) ?
    C1A C2A . 1.375(2) ?
    C1A C9A . 1.416(2) ?
    C1A C10A . 1.497(2) ?
    C2A C3A . 1.402(3) ?
    C2A H2AA . 0.9500 ?
    C3A C4A . 1.366(2) ?
    C3A H3AA . 0.9500 ?
    C4A C5A . 1.416(2) ?
    C4A H4AA . 0.9500 ?
    C5A C9A . 1.409(2) ?
    C5A C6A . 1.446(2) ?
    C6A C7A . 1.410(2) ?
    C7A C8A . 1.363(2) ?
    C7A H7AA . 0.9500 ?
    C8A H8AA . 0.9500 ?
    C11A C12A . 1.458(2) ?
    C11A H11A . 0.9500 ?
    C12A C17A . 1.390(2) ?
    C12A C13A . 1.395(2) ?
    C13A C14A . 1.379(2) ?
    C13A H13A . 0.9500 ?
    C14A C15A . 1.398(2) ?
    C14A H14A . 0.9500 ?
    C15A C16A . 1.384(2) ?
    C16A C17A . 1.387(3) ?
    C16A H16A . 0.9500 ?
    C17A H17A . 0.9500 ?
    C1B C2B . 1.369(2) ?
    C1B C9B . 1.420(2) ?
    C1B C10B . 1.509(2) ?
    C2B C3B . 1.405(2) ?
    C2B H2BA . 0.9500 ?
    C3B C4B . 1.374(2) ?
    C3B H3BA . 0.9500 ?
    C4B C5B . 1.410(2) ?
    C4B H4BA . 0.9500 ?
    C5B C9B . 1.422(2) ?
    C5B C6B . 1.452(2) ?
    C6B C7B . 1.410(2) ?
    C7B C8B . 1.370(2) ?
    C7B H7BA . 0.9500 ?
    C8B H8BA . 0.9500 ?
    C11B C12B . 1.465(2) ?
    C11B H11B . 0.9500 ?
    C12B C13B . 1.400(2) ?
    C12B C17B . 1.400(2) ?
    C13B C14B . 1.379(2) ?
    C13B H13B . 0.9500 ?
    C14B C15B . 1.398(2) ?
    C14B H14B . 0.9500 ?
    C15B C16B . 1.393(3) ?
    C16B C17B . 1.375(3) ?
    C16B H16B . 0.9500 ?
    C17B H17B . 0.9500 ?
    C1C C2C . 1.377(3) ?
    C1C C9C . 1.421(2) ?
    C1C C10C . 1.498(3) ?
    C2C C3C . 1.395(3) ?
    C2C H2CA . 0.9500 ?
    C3C C4C . 1.373(3) ?
    C3C H3CA . 0.9500 ?
    C4C C5C . 1.421(2) ?
    C4C H4CA . 0.9500 ?
    C5C C9C . 1.411(2) ?
    C5C C6C . 1.448(2) ?
    C6C C7C . 1.405(2) ?
    C7C C8C . 1.367(2) ?
    C7C H7CA . 0.9500 ?
    C8C H8CA . 0.9500 ?
    C11C C12C . 1.463(2) ?
    C11C H11C . 0.9500 ?
    C12C C17C . 1.390(2) ?
    C12C C13C . 1.399(2) ?
    C13C C14C . 1.378(3) ?
    C13C H13C . 0.9500 ?
    C14C C15C . 1.392(3) ?
    C14C H14C . 0.9500 ?
    C15C C16C . 1.390(3) ?
    C16C C17C . 1.385(3) ?
    C16C H16C . 0.9500 ?
    C17C H17C . 0.9500 ?
    C1D C2D . 1.367(3) ?
    C1D C9D . 1.428(2) ?
    C1D C10D . 1.506(2) ?
    C2D C3D . 1.397(3) ?
    C2D H2DA . 0.9500 ?
    C3D C4D . 1.372(2) ?
    C3D H3DA . 0.9500 ?
    C4D C5D . 1.412(2) ?
    C4D H4DA . 0.9500 ?
    C5D C9D . 1.413(2) ?
    C5D C6D . 1.449(2) ?
    C6D C7D . 1.410(2) ?
    C7D C8D . 1.364(2) ?
    C7D H7DA . 0.9500 ?
    C8D H8DA . 0.9500 ?
    C11D C12D . 1.462(2) ?
    C11D H11D . 0.9500 ?
    C12D C17D . 1.395(2) ?
    C12D C13D . 1.402(2) ?
    C13D C14D . 1.381(2) ?
    C13D H13D . 0.9500 ?
    C14D C15D . 1.392(2) ?
    C14D H14D . 0.9500 ?
    C15D C16D . 1.390(2) ?
    C16D C17D . 1.388(2) ?
    C16D H16D . 0.9500 ?
    C17D H17D . 0.9500 ?
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
    O12 S1 O11 . . 108.99(8) ?
    O12 S1 O14 . . 110.19(7) ?
    O11 S1 O14 . . 110.05(8) ?
    O12 S1 O13 . . 109.70(7) ?
    O11 S1 O13 . . 108.58(8) ?
    O14 S1 O13 . . 109.30(8) ?
    O24 S2 O23 . . 110.16(9) ?
    O24 S2 O21 . . 110.23(8) ?
    O23 S2 O21 . . 109.45(9) ?
    O24 S2 O22 . . 109.52(9) ?
    O23 S2 O22 . . 109.39(8) ?
    O21 S2 O22 . . 108.07(8) ?
    C15A O1A H1A . . 109.5 ?
    C15B O1B H1B . . 109.5 ?
    C15C O1C H1C . . 109.5 ?
    C15D O1D H1D . . 109.5 ?
    H1W1 O1W H1W2 . . 109(3) ?
    H2W1 O2W H2W2 . . 103(2) ?
    H3W1 O3W H3W2 . . 104(3) ?
    H4W1 O4W H4W2 . . 104(3) ?
    C8A N1A C9A . . 121.06(14) ?
    C8A N1A H1AA . . 119.5 ?
    C9A N1A H1AA . . 119.5 ?
    C6A N2A N3A . . 118.18(13) ?
    C6A N2A H2AB . . 120.9 ?
    N3A N2A H2AB . . 120.9 ?
    C11A N3A N2A . . 114.69(13) ?
    C8B N1B C9B . . 121.76(13) ?
    C8B N1B H1BA . . 119.1 ?
    C9B N1B H1BA . . 119.1 ?
    C6B N2B N3B . . 118.13(13) ?
    C6B N2B H2BB . . 120.9 ?
    N3B N2B H2BB . . 120.9 ?
    C11B N3B N2B . . 114.36(14) ?
    C8C N1C C9C . . 121.06(14) ?
    C8C N1C H1CA . . 119.5 ?
    C9C N1C H1CA . . 119.5 ?
    C6C N2C N3C . . 118.65(13) ?
    C6C N2C H2CB . . 120.7 ?
    N3C N2C H2CB . . 120.7 ?
    C11C N3C N2C . . 115.06(14) ?
    C8D N1D C9D . . 121.28(14) ?
    C8D N1D H1DA . . 119.4 ?
    C9D N1D H1DA . . 119.4 ?
    C6D N2D N3D . . 117.71(13) ?
    C6D N2D H2DB . . 121.1 ?
    N3D N2D H2DB . . 121.1 ?
    C11D N3D N2D . . 115.80(13) ?
    C2A C1A C9A . . 120.45(15) ?
    C2A C1A C10A . . 119.84(16) ?
    C9A C1A C10A . . 119.70(15) ?
    C1A C2A C3A . . 120.19(16) ?
    C1A C2A H2AA . . 119.9 ?
    C3A C2A H2AA . . 119.9 ?
    C4A C3A C2A . . 120.50(15) ?
    C4A C3A H3AA . . 119.8 ?
    C2A C3A H3AA . . 119.8 ?
    C3A C4A C5A . . 120.54(15) ?
    C3A C4A H4AA . . 119.7 ?
    C5A C4A H4AA . . 119.7 ?
    C9A C5A C4A . . 119.19(15) ?
    C9A C5A C6A . . 118.83(14) ?
    C4A C5A C6A . . 121.98(14) ?
    N2A C6A C7A . . 121.25(15) ?
    N2A C6A C5A . . 120.74(14) ?
    C7A C6A C5A . . 118.01(14) ?
    C8A C7A C6A . . 119.85(15) ?
    C8A C7A H7AA . . 120.1 ?
    C6A C7A H7AA . . 120.1 ?
    N1A C8A C7A . . 122.55(15) ?
    N1A C8A H8AA . . 118.7 ?
    C7A C8A H8AA . . 118.7 ?
    N1A C9A C5A . . 119.55(15) ?
    N1A C9A C1A . . 121.49(15) ?
    C5A C9A C1A . . 118.96(14) ?
    F3A C10A F1A . . 107.99(15) ?
    F3A C10A F2A . . 106.30(15) ?
    F1A C10A F2A . . 106.34(15) ?
    F3A C10A C1A . . 112.91(15) ?
    F1A C10A C1A . . 112.11(15) ?
    F2A C10A C1A . . 110.80(14) ?
    N3A C11A C12A . . 121.08(15) ?
    N3A C11A H11A . . 119.5 ?
    C12A C11A H11A . . 119.5 ?
    C17A C12A C13A . . 118.46(16) ?
    C17A C12A C11A . . 118.37(15) ?
    C13A C12A C11A . . 123.12(15) ?
    C14A C13A C12A . . 120.05(15) ?
    C14A C13A H13A . . 120.0 ?
    C12A C13A H13A . . 120.0 ?
    C13A C14A C15A . . 120.76(15) ?
    C13A C14A H14A . . 119.6 ?
    C15A C14A H14A . . 119.6 ?
    O1A C15A C16A . . 122.69(15) ?
    O1A C15A C14A . . 117.67(14) ?
    C16A C15A C14A . . 119.61(16) ?
    C15A C16A C17A . . 119.03(16) ?
    C15A C16A H16A . . 120.5 ?
    C17A C16A H16A . . 120.5 ?
    C16A C17A C12A . . 121.83(16) ?
    C16A C17A H17A . . 119.1 ?
    C12A C17A H17A . . 119.1 ?
    C2B C1B C9B . . 120.26(15) ?
    C2B C1B C10B . . 120.03(16) ?
    C9B C1B C10B . . 119.71(15) ?
    C1B C2B C3B . . 121.04(16) ?
    C1B C2B H2BA . . 119.5 ?
    C3B C2B H2BA . . 119.5 ?
    C4B C3B C2B . . 119.78(15) ?
    C4B C3B H3BA . . 120.1 ?
    C2B C3B H3BA . . 120.1 ?
    C3B C4B C5B . . 120.95(14) ?
    C3B C4B H4BA . . 119.5 ?
    C5B C4B H4BA . . 119.5 ?
    C4B C5B C9B . . 119.12(14) ?
    C4B C5B C6B . . 122.54(14) ?
    C9B C5B C6B . . 118.31(14) ?
    N2B C6B C7B . . 120.89(14) ?
    N2B C6B C5B . . 120.79(14) ?
    C7B C6B C5B . . 118.29(14) ?
    C8B C7B C6B . . 119.77(15) ?
    C8B C7B H7BA . . 120.1 ?
    C6B C7B H7BA . . 120.1 ?
    N1B C8B C7B . . 122.33(15) ?
    N1B C8B H8BA . . 118.8 ?
    C7B C8B H8BA . . 118.8 ?
    N1B C9B C1B . . 121.65(14) ?
    N1B C9B C5B . . 119.50(14) ?
    C1B C9B C5B . . 118.84(14) ?
    F3B C10B F2B . . 107.05(15) ?
    F3B C10B F1B . . 107.03(15) ?
    F2B C10B F1B . . 106.26(16) ?
    F3B C10B C1B . . 112.13(16) ?
    F2B C10B C1B . . 111.89(14) ?
    F1B C10B C1B . . 112.10(15) ?
    N3B C11B C12B . . 120.67(15) ?
    N3B C11B H11B . . 119.7 ?
    C12B C11B H11B . . 119.7 ?
    C13B C12B C17B . . 118.49(16) ?
    C13B C12B C11B . . 123.02(15) ?
    C17B C12B C11B . . 118.46(15) ?
    C14B C13B C12B . . 121.04(15) ?
    C14B C13B H13B . . 119.5 ?
    C12B C13B H13B . . 119.5 ?
    C13B C14B C15B . . 119.69(16) ?
    C13B C14B H14B . . 120.2 ?
    C15B C14B H14B . . 120.2 ?
    O1B C15B C16B . . 118.08(17) ?
    O1B C15B C14B . . 122.24(18) ?
    C16B C15B C14B . . 119.67(17) ?
    C17B C16B C15B . . 120.35(16) ?
    C17B C16B H16B . . 119.8 ?
    C15B C16B H16B . . 119.8 ?
    C16B C17B C12B . . 120.71(17) ?
    C16B C17B H17B . . 119.6 ?
    C12B C17B H17B . . 119.6 ?
    C2C C1C C9C . . 119.74(16) ?
    C2C C1C C10C . . 119.85(16) ?
    C9C C1C C10C . . 120.38(16) ?
    C1C C2C C3C . . 121.03(16) ?
    C1C C2C H2CA . . 119.5 ?
    C3C C2C H2CA . . 119.5 ?
    C4C C3C C2C . . 120.17(16) ?
    C4C C3C H3CA . . 119.9 ?
    C2C C3C H3CA . . 119.9 ?
    C3C C4C C5C . . 120.78(16) ?
    C3C C4C H4CA . . 119.6 ?
    C5C C4C H4CA . . 119.6 ?
    C9C C5C C4C . . 118.67(15) ?
    C9C C5C C6C . . 118.94(14) ?
    C4C C5C C6C . . 122.24(15) ?
    N2C C6C C7C . . 121.53(14) ?
    N2C C6C C5C . . 120.55(14) ?
    C7C C6C C5C . . 117.90(14) ?
    C8C C7C C6C . . 119.59(14) ?
    C8C C7C H7CA . . 120.2 ?
    C6C C7C H7CA . . 120.2 ?
    N1C C8C C7C . . 122.68(14) ?
    N1C C8C H8CA . . 118.7 ?
    C7C C8C H8CA . . 118.7 ?
    N1C C9C C5C . . 119.35(14) ?
    N1C C9C C1C . . 121.05(15) ?
    C5C C9C C1C . . 119.57(15) ?
    F3C C10C F2C . . 107.13(15) ?
    F3C C10C F1C . . 106.28(15) ?
    F2C C10C F1C . . 105.80(16) ?
    F3C C10C C1C . . 112.48(16) ?
    F2C C10C C1C . . 112.50(15) ?
    F1C C10C C1C . . 112.18(15) ?
    N3C C11C C12C . . 121.87(15) ?
    N3C C11C H11C . . 119.1 ?
    C12C C11C H11C . . 119.1 ?
    C17C C12C C13C . . 118.11(17) ?
    C17C C12C C11C . . 119.13(16) ?
    C13C C12C C11C . . 122.75(15) ?
    C14C C13C C12C . . 120.75(16) ?
    C14C C13C H13C . . 119.6 ?
    C12C C13C H13C . . 119.6 ?
    C13C C14C C15C . . 120.54(17) ?
    C13C C14C H14C . . 119.7 ?
    C15C C14C H14C . . 119.7 ?
    O1C C15C C16C . . 122.71(17) ?
    O1C C15C C14C . . 117.90(17) ?
    C16C C15C C14C . . 119.39(17) ?
    C17C C16C C15C . . 119.66(17) ?
    C17C C16C H16C . . 120.2 ?
    C15C C16C H16C . . 120.2 ?
    C16C C17C C12C . . 121.54(17) ?
    C16C C17C H17C . . 119.2 ?
    C12C C17C H17C . . 119.2 ?
    C2D C1D C9D . . 120.07(15) ?
    C2D C1D C10D . . 120.03(15) ?
    C9D C1D C10D . . 119.68(15) ?
    C1D C2D C3D . . 120.98(15) ?
    C1D C2D H2DA . . 119.5 ?
    C3D C2D H2DA . . 119.5 ?
    C4D C3D C2D . . 120.11(15) ?
    C4D C3D H3DA . . 119.9 ?
    C2D C3D H3DA . . 119.9 ?
    C3D C4D C5D . . 120.67(15) ?
    C3D C4D H4DA . . 119.7 ?
    C5D C4D H4DA . . 119.7 ?
    C4D C5D C9D . . 119.23(14) ?
    C4D C5D C6D . . 122.20(14) ?
    C9D C5D C6D . . 118.56(14) ?
    N2D C6D C7D . . 121.76(14) ?
    N2D C6D C5D . . 119.98(14) ?
    C7D C6D C5D . . 118.25(14) ?
    C8D C7D C6D . . 119.49(15) ?
    C8D C7D H7DA . . 120.3 ?
    C6D C7D H7DA . . 120.3 ?
    N1D C8D C7D . . 122.62(15) ?
    N1D C8D H8DA . . 118.7 ?
    C7D C8D H8DA . . 118.7 ?
    N1D C9D C5D . . 119.54(14) ?
    N1D C9D C1D . . 121.78(14) ?
    C5D C9D C1D . . 118.67(14) ?
    F2D C10D F1D . . 106.48(16) ?
    F2D C10D F3D . . 106.44(15) ?
    F1D C10D F3D . . 107.05(16) ?
    F2D C10D C1D . . 113.44(15) ?
    F1D C10D C1D . . 111.08(14) ?
    F3D C10D C1D . . 111.95(16) ?
    N3D C11D C12D . . 119.94(14) ?
    N3D C11D H11D . . 120.0 ?
    C12D C11D H11D . . 120.0 ?
    C17D C12D C13D . . 118.45(15) ?
    C17D C12D C11D . . 120.48(14) ?
    C13D C12D C11D . . 121.02(14) ?
    C14D C13D C12D . . 120.69(15) ?
    C14D C13D H13D . . 119.7 ?
    C12D C13D H13D . . 119.7 ?
    C13D C14D C15D . . 120.25(15) ?
    C13D C14D H14D . . 119.9 ?
    C15D C14D H14D . . 119.9 ?
    O1D C15D C16D . . 122.39(15) ?
    O1D C15D C14D . . 117.78(15) ?
    C16D C15D C14D . . 119.82(15) ?
    C17D C16D C15D . . 119.76(16) ?
    C17D C16D H16D . . 120.1 ?
    C15D C16D H16D . . 120.1 ?
    C16D C17D C12D . . 121.03(15) ?
    C16D C17D H17D . . 119.5 ?
    C12D C17D H17D . . 119.5 ?
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
    C6A N2A N3A C11A . . . . 174.68(15) ?
    C6B N2B N3B C11B . . . . -166.53(14) ?
    C6C N2C N3C C11C . . . . 175.23(15) ?
    C6D N2D N3D C11D . . . . -177.70(14) ?
    C9A C1A C2A C3A . . . . 2.4(2) ?
    C10A C1A C2A C3A . . . . -176.03(16) ?
    C1A C2A C3A C4A . . . . 1.4(3) ?
    C2A C3A C4A C5A . . . . -3.0(2) ?
    C3A C4A C5A C9A . . . . 0.7(2) ?
    C3A C4A C5A C6A . . . . -178.49(15) ?
    N3A N2A C6A C7A . . . . -3.0(2) ?
    N3A N2A C6A C5A . . . . 177.14(13) ?
    C9A C5A C6A N2A . . . . 175.32(13) ?
    C4A C5A C6A N2A . . . . -5.5(2) ?
    C9A C5A C6A C7A . . . . -4.6(2) ?
    C4A C5A C6A C7A . . . . 174.61(14) ?
    N2A C6A C7A C8A . . . . -176.70(15) ?
    C5A C6A C7A C8A . . . . 3.2(2) ?
    C9A N1A C8A C7A . . . . -2.0(2) ?
    C6A C7A C8A N1A . . . . 0.1(3) ?
    C8A N1A C9A C5A . . . . 0.5(2) ?
    C8A N1A C9A C1A . . . . -178.97(15) ?
    C4A C5A C9A N1A . . . . -176.41(13) ?
    C6A C5A C9A N1A . . . . 2.8(2) ?
    C4A C5A C9A C1A . . . . 3.1(2) ?
    C6A C5A C9A C1A . . . . -177.73(13) ?
    C2A C1A C9A N1A . . . . 174.83(15) ?
    C10A C1A C9A N1A . . . . -6.7(2) ?
    C2A C1A C9A C5A . . . . -4.6(2) ?
    C10A C1A C9A C5A . . . . 173.83(14) ?
    C2A C1A C10A F3A . . . . 7.6(2) ?
    C9A C1A C10A F3A . . . . -170.92(15) ?
    C2A C1A C10A F1A . . . . -114.69(18) ?
    C9A C1A C10A F1A . . . . 66.8(2) ?
    C2A C1A C10A F2A . . . . 126.68(17) ?
    C9A C1A C10A F2A . . . . -51.8(2) ?
    N2A N3A C11A C12A . . . . 178.14(14) ?
    N3A C11A C12A C17A . . . . -171.37(17) ?
    N3A C11A C12A C13A . . . . 6.0(3) ?
    C17A C12A C13A C14A . . . . 3.8(3) ?
    C11A C12A C13A C14A . . . . -173.53(17) ?
    C12A C13A C14A C15A . . . . 0.7(3) ?
    C13A C14A C15A O1A . . . . 177.59(16) ?
    C13A C14A C15A C16A . . . . -4.1(3) ?
    O1A C15A C16A C17A . . . . -179.04(17) ?
    C14A C15A C16A C17A . . . . 2.7(3) ?
    C15A C16A C17A C12A . . . . 1.9(3) ?
    C13A C12A C17A C16A . . . . -5.2(3) ?
    C11A C12A C17A C16A . . . . 172.26(18) ?
    C9B C1B C2B C3B . . . . 0.6(2) ?
    C10B C1B C2B C3B . . . . -179.37(15) ?
    C1B C2B C3B C4B . . . . -0.7(2) ?
    C2B C3B C4B C5B . . . . -0.1(2) ?
    C3B C4B C5B C9B . . . . 1.0(2) ?
    C3B C4B C5B C6B . . . . -176.94(14) ?
    N3B N2B C6B C7B . . . . -5.8(2) ?
    N3B N2B C6B C5B . . . . 172.22(13) ?
    C4B C5B C6B N2B . . . . 1.6(2) ?
    C9B C5B C6B N2B . . . . -176.40(13) ?
    C4B C5B C6B C7B . . . . 179.70(14) ?
    C9B C5B C6B C7B . . . . 1.7(2) ?
    N2B C6B C7B C8B . . . . 177.71(14) ?
    C5B C6B C7B C8B . . . . -0.4(2) ?
    C9B N1B C8B C7B . . . . 0.4(2) ?
    C6B C7B C8B N1B . . . . -0.7(2) ?
    C8B N1B C9B C1B . . . . -177.93(14) ?
    C8B N1B C9B C5B . . . . 1.0(2) ?
    C2B C1B C9B N1B . . . . 179.26(14) ?
    C10B C1B C9B N1B . . . . -0.8(2) ?
    C2B C1B C9B C5B . . . . 0.3(2) ?
    C10B C1B C9B C5B . . . . -179.72(14) ?
    C4B C5B C9B N1B . . . . 179.91(13) ?
    C6B C5B C9B N1B . . . . -2.0(2) ?
    C4B C5B C9B C1B . . . . -1.1(2) ?
    C6B C5B C9B C1B . . . . 176.96(13) ?
    C2B C1B C10B F3B . . . . -1.7(2) ?
    C9B C1B C10B F3B . . . . 178.35(14) ?
    C2B C1B C10B F2B . . . . 118.63(18) ?
    C9B C1B C10B F2B . . . . -61.3(2) ?
    C2B C1B C10B F1B . . . . -122.11(18) ?
    C9B C1B C10B F1B . . . . 57.9(2) ?
    N2B N3B C11B C12B . . . . 175.40(14) ?
    N3B C11B C12B C13B . . . . 15.0(3) ?
    N3B C11B C12B C17B . . . . -162.93(18) ?
    C17B C12B C13B C14B . . . . -0.1(3) ?
    C11B C12B C13B C14B . . . . -178.04(16) ?
    C12B C13B C14B C15B . . . . 2.0(3) ?
    C13B C14B C15B O1B . . . . 179.48(19) ?
    C13B C14B C15B C16B . . . . -2.0(3) ?
    O1B C15B C16B C17B . . . . 178.7(2) ?
    C14B C15B C16B C17B . . . . 0.1(3) ?
    C15B C16B C17B C12B . . . . 1.8(4) ?
    C13B C12B C17B C16B . . . . -1.8(3) ?
    C11B C12B C17B C16B . . . . 176.22(19) ?
    C9C C1C C2C C3C . . . . 0.1(3) ?
    C10C C1C C2C C3C . . . . 177.96(16) ?
    C1C C2C C3C C4C . . . . 1.5(3) ?
    C2C C3C C4C C5C . . . . -1.4(3) ?
    C3C C4C C5C C9C . . . . -0.2(2) ?
    C3C C4C C5C C6C . . . . -175.78(15) ?
    N3C N2C C6C C7C . . . . -8.9(2) ?
    N3C N2C C6C C5C . . . . 169.30(13) ?
    C9C C5C C6C N2C . . . . 176.53(14) ?
    C4C C5C C6C N2C . . . . -7.9(2) ?
    C9C C5C C6C C7C . . . . -5.2(2) ?
    C4C C5C C6C C7C . . . . 170.37(14) ?
    N2C C6C C7C C8C . . . . -174.45(14) ?
    C5C C6C C7C C8C . . . . 7.3(2) ?
    C9C N1C C8C C7C . . . . -2.9(2) ?
    C6C C7C C8C N1C . . . . -3.4(2) ?
    C8C N1C C9C C5C . . . . 5.0(2) ?
    C8C N1C C9C C1C . . . . -173.31(14) ?
    C4C C5C C9C N1C . . . . -176.54(14) ?
    C6C C5C C9C N1C . . . . -0.8(2) ?
    C4C C5C C9C C1C . . . . 1.8(2) ?
    C6C C5C C9C C1C . . . . 177.50(13) ?
    C2C C1C C9C N1C . . . . 176.53(15) ?
    C10C C1C C9C N1C . . . . -1.3(2) ?
    C2C C1C C9C C5C . . . . -1.7(2) ?
    C10C C1C C9C C5C . . . . -179.57(15) ?
    C2C C1C C10C F3C . . . . -1.2(2) ?
    C9C C1C C10C F3C . . . . 176.61(15) ?
    C2C C1C C10C F2C . . . . 119.88(18) ?
    C9C C1C C10C F2C . . . . -62.3(2) ?
    C2C C1C C10C F1C . . . . -120.97(18) ?
    C9C C1C C10C F1C . . . . 56.9(2) ?
    N2C N3C C11C C12C . . . . 175.75(14) ?
    N3C C11C C12C C17C . . . . 172.15(17) ?
    N3C C11C C12C C13C . . . . -9.1(3) ?
    C17C C12C C13C C14C . . . . -1.3(3) ?
    C11C C12C C13C C14C . . . . 179.97(17) ?
    C12C C13C C14C C15C . . . . 0.3(3) ?
    C13C C14C C15C O1C . . . . -179.77(16) ?
    C13C C14C C15C C16C . . . . 0.9(3) ?
    O1C C15C C16C C17C . . . . 179.70(18) ?
    C14C C15C C16C C17C . . . . -1.0(3) ?
    C15C C16C C17C C12C . . . . 0.0(3) ?
    C13C C12C C17C C16C . . . . 1.2(3) ?
    C11C C12C C17C C16C . . . . 179.97(18) ?
    C9D C1D C2D C3D . . . . -1.4(3) ?
    C10D C1D C2D C3D . . . . 173.24(16) ?
    C1D C2D C3D C4D . . . . -2.5(3) ?
    C2D C3D C4D C5D . . . . 2.3(3) ?
    C3D C4D C5D C9D . . . . 1.7(2) ?
    C3D C4D C5D C6D . . . . -176.80(15) ?
    N3D N2D C6D C7D . . . . -2.7(2) ?
    N3D N2D C6D C5D . . . . 176.75(12) ?
    C4D C5D C6D N2D . . . . 4.2(2) ?
    C9D C5D C6D N2D . . . . -174.39(13) ?
    C4D C5D C6D C7D . . . . -176.38(14) ?
    C9D C5D C6D C7D . . . . 5.1(2) ?
    N2D C6D C7D C8D . . . . 178.09(14) ?
    C5D C6D C7D C8D . . . . -1.4(2) ?
    C9D N1D C8D C7D . . . . 0.7(2) ?
    C6D C7D C8D N1D . . . . -1.6(2) ?
    C8D N1D C9D C5D . . . . 3.2(2) ?
    C8D N1D C9D C1D . . . . -175.89(14) ?
    C4D C5D C9D N1D . . . . 175.41(14) ?
    C6D C5D C9D N1D . . . . -6.0(2) ?
    C4D C5D C9D C1D . . . . -5.5(2) ?
    C6D C5D C9D C1D . . . . 173.12(13) ?
    C2D C1D C9D N1D . . . . -175.57(15) ?
    C10D C1D C9D N1D . . . . 9.8(2) ?
    C2D C1D C9D C5D . . . . 5.3(2) ?
    C10D C1D C9D C5D . . . . -169.30(14) ?
    C2D C1D C10D F2D . . . . 122.03(18) ?
    C9D C1D C10D F2D . . . . -63.3(2) ?
    C2D C1D C10D F1D . . . . -118.07(19) ?
    C9D C1D C10D F1D . . . . 56.6(2) ?
    C2D C1D C10D F3D . . . . 1.5(2) ?
    C9D C1D C10D F3D . . . . 176.19(15) ?
    N2D N3D C11D C12D . . . . 175.34(13) ?
    N3D C11D C12D C17D . . . . 179.64(16) ?
    N3D C11D C12D C13D . . . . -3.1(2) ?
    C17D C12D C13D C14D . . . . 0.9(3) ?
    C11D C12D C13D C14D . . . . -176.46(16) ?
    C12D C13D C14D C15D . . . . -0.7(3) ?
    C13D C14D C15D O1D . . . . 179.32(16) ?
    C13D C14D C15D C16D . . . . 0.0(3) ?
    O1D C15D C16D C17D . . . . -178.83(17) ?
    C14D C15D C16D C17D . . . . 0.5(3) ?
    C15D C16D C17D C12D . . . . -0.3(3) ?
    C13D C12D C17D C16D . . . . -0.4(3) ?
    C11D C12D C17D C16D . . . . 176.94(17) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O4W H4W1 O11 3_666 0.835(18) 2.23(3) 2.986(2) 151(5)
    N2A H2AB O11 3_666 0.88 1.99 2.8592(18) 169.5
    C4A H4AA O11 3_666 0.95 2.28 3.199(2) 162.7
    O1A H1A O12 1_565 0.84 1.89 2.6677(18) 153.8
    O1D H1D O13 1_565 0.84 1.75 2.5771(17) 166.8
    O4W H4W2 O14 2_656 0.820(19) 2.06(2) 2.860(2) 167(5)
    C4D H4DA O14 2_656 0.95 2.50 3.367(2) 151.5
    C11D H11D O14 2_656 0.95 2.52 3.272(2) 136.0
    N1A H1AA O21 3_666 0.88 2.06 2.8636(18) 150.9
    O3W H3W2 O22 3_666 0.841(18) 2.039(19) 2.864(2) 167(4)
    N2B H2BB O22 1_554 0.88 1.93 2.7909(18) 165.9
    C4B H4BA O22 1_554 0.95 2.37 3.294(2) 165.3
    C11B H11B O22 1_554 0.95 2.55 3.319(2) 138.0
    O3W H3W1 O23 2_656 0.824(18) 1.952(19) 2.776(2) 179(5)
    O1W H1W1 O24 2_656 0.810(17) 1.933(17) 2.725(2) 165(3)
    C8A H8AA O24 3_666 0.95 2.39 3.134(2) 134.6
    C7C H7CA O1A 1_545 0.95 2.46 3.0647(19) 121.7
    C8C H8CA O1A 1_545 0.95 2.47 3.078(2) 121.5
    O2W H2W1 O1D 4_575 0.821(17) 2.114(18) 2.933(2) 175(4)
    C8B H8BA O1D 1_545 0.95 2.34 3.234(2) 157.4
    O1C H1C O3W 1_545 0.84 1.82 2.651(2) 167.5
    O2W H2W2 O4W 3_666 0.828(17) 1.931(17) 2.759(3) 177(3)
