##############################################################################
###                                                                        ###
###        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     SHELXL
_journal_date_recd_electronic     2010-05-25
_journal_date_accepted     2010-06-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      7
_journal_page_first     o1598
_journal_page_last     o1599
_journal_paper_category     QO
_journal_coeditor_code     GK2277
_publ_contact_author_name     'Gainsford, Graeme J.'
_publ_contact_author_address
;Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand
;
_publ_contact_author_email     g.gainsford@irl.cri.nz
_publ_contact_author_fax     '64(4)931 0142'
_publ_contact_author_phone     '64(4)931 3815'
_publ_section_title
;\
p-Tolyl 2-O-benzoyl-3-O-benzyl-\
4,6-O-benzylidene-1-thio-α-L-idopyranoside
;
loop_
    _publ_author_name
    _publ_author_address
    'Gainsford, Graeme J.'
;Carbohydrate Chemistry Team
 Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand 5040
;
    'Tyler, Peter C.'
;Carbohydrate Chemistry Team
 Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand 5040
;
    'Zubkova, Olga V.'
;Carbohydrate Chemistry Team
 Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand 5040
;
_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.
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
p-Tolyl 2-O-benzoyl-3-O-benzyl-
4,6-O-benzylidene-1-thio-α-L-idopyranoside
;
_chemical_name_common     ?
_chemical_formula_moiety     'C34 H32 O6 S'
_chemical_formula_sum     'C34 H32 O6 S'
_chemical_formula_iupac     'C34 H32 O6 S'
_chemical_formula_weight     568.66
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2'
_symmetry_space_group_name_Hall     'C 2y'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z'
_cell_length_a     19.296(4)
_cell_length_b     8.2060(16)
_cell_length_c     19.045(4)
_cell_angle_alpha     90.00
_cell_angle_beta     101.27(3)
_cell_angle_gamma     90.00
_cell_volume     2957.5(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1721
_cell_measurement_theta_min     6.5
_cell_measurement_theta_max     66.9
_cell_measurement_temperature     123(2)
_exptl_crystal_description     Needle
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.11
_exptl_crystal_density_diffrn     1.277
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1200
_exptl_absorpt_coefficient_mu     1.335
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.754
_exptl_absorpt_correction_T_max     1.0
_exptl_special_details
;
;
_diffrn_ambient_temperature     123(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source
;
 Rigaku MM007 rotating anode
;
_diffrn_radiation_monochromator
;
Rigaku VariMax-HF Confocal Optical System
;
_diffrn_measurement_device_type
;
Rigaku Spider
;
_diffrn_measurement_method     ω-scans
_diffrn_detector_area_resol_mean     10
_diffrn_reflns_number     10947
_diffrn_reflns_av_R_equivalents     0.0515
_diffrn_reflns_av_sigmaI/netI     0.0961
_diffrn_reflns_theta_min     6.51
_diffrn_reflns_theta_max     72.19
_diffrn_reflns_theta_full     72.19
_diffrn_measured_fraction_theta_max     0.943
_diffrn_measured_fraction_theta_full     0.943
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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 >
σ(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     4882
_reflns_number_gt     2352
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1421
_refine_ls_R_factor_gt     0.0682
_refine_ls_wR_factor_gt     0.1479
_refine_ls_wR_factor_ref     0.2013
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_restrained_S_all     1.033
_refine_ls_number_reflns     4882
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0855P)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     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.282
_refine_diff_density_min     -0.311
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0019(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details     'Flack (1983), 1939 Friedel pairs'
_refine_ls_abs_structure_Flack     0.01(4)
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'
_computing_data_collection     'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement     'FSProcess (Rigaku, 1998)'
_computing_data_reduction     'FSProcess (Rigaku, 1998'
_computing_structure_solution     'SIR92 (Altomare et al.,  1993)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEP in WinGX (Farrugia, 1999) and Mercury (Macrae et al.,
2006)
;
_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
    S S1 0.26771(9) 0.5118(2) 0.32352(10) 0.0904(6) Uani d . 1 . .
    O O1 0.3489(2) 0.4758(5) 0.0899(2) 0.0674(11) Uani d . 1 C .
    O O2 0.23586(18) 0.5312(5) 0.0294(2) 0.0685(11) Uani d . 1 C .
    O O3 0.3923(2) 0.7274(5) 0.2062(2) 0.0671(11) Uani d . 1 . .
    O O4 0.5075(2) 0.7017(6) 0.2613(2) 0.0898(15) Uani d . 1 . .
    O O5 0.2527(2) 0.6221(5) 0.1852(3) 0.0702(12) Uani d . 1 . .
    C C1 0.2993(3) 0.4463(7) 0.0262(4) 0.0712(18) Uani d . 1 . .
    H H1 0.2893 0.3269 0.0214 0.085 Uiso calc R 1 . .
    C C2 0.3277(3) 0.5043(7) -0.0372(4) 0.0635(16) Uani d . 1 . .
    C C3 0.2032(3) 0.4603(8) 0.0837(4) 0.0777(19) Uani d . 1 . .
    H H3A 0.1890 0.3471 0.0698 0.093 Uiso calc R 1 C .
    H H3B 0.1599 0.5225 0.0867 0.093 Uiso calc R 1 . .
    C C4 0.2516(3) 0.4592(7) 0.1565(4) 0.0746(19) Uani d . 1 C .
    H H4 0.2321 0.3829 0.1887 0.090 Uiso calc R 1 . .
    C C5 0.3255(3) 0.4017(8) 0.1499(4) 0.0713(18) Uani d . 1 . .
    H H5 0.3233 0.2813 0.1417 0.086 Uiso calc R 1 C .
    C C6 0.2959(3) 0.6339(8) 0.2545(3) 0.0718(18) Uani d . 1 B .
    H H6 0.2945 0.7504 0.2697 0.086 Uiso calc R 1 . .
    C C7 0.3720(3) 0.5973(7) 0.2490(3) 0.0703(18) Uani d . 1 B .
    H H7 0.4023 0.6025 0.2980 0.084 Uiso calc R 1 . .
    C C9 0.3943(3) 0.5753(7) -0.0304(3) 0.0655(17) Uani d . 1 . .
    H H9 0.4232 0.5885 0.0157 0.085 Uiso calc R 1 . .
    C C8 0.3821(3) 0.4344(7) 0.2166(4) 0.0738(19) Uani d . 1 B .
    H H8 0.4306 0.4243 0.2058 0.089 Uiso calc R 1 A 1
    C C10 0.4185(3) 0.6267(8) -0.0907(4) 0.0767(19) Uani d . 1 . .
    H H10 0.4640 0.6747 -0.0860 0.092 Uiso calc R 1 . .
    C C11 0.3760(3) 0.6076(8) -0.1576(4) 0.0763(19) Uani d . 1 . .
    H H11 0.3926 0.6419 -0.1991 0.092 Uiso calc R 1 . .
    C C12 0.3099(3) 0.5392(8) -0.1645(4) 0.0781(19) Uani d . 1 . .
    H H12 0.2807 0.5284 -0.2106 0.094 Uiso calc R 1 . .
    C C13 0.2858(3) 0.4864(8) -0.1051(4) 0.0791(19) Uani d . 1 . .
    H H13 0.2404 0.4374 -0.1104 0.095 Uiso calc R 1 . .
    O O6A 0.3646(5) 0.2944(12) 0.2544(6) 0.064(3) Uiso d P 0.59(2) B 1
    C C14A 0.2117(6) 0.6505(15) 0.3596(6) 0.050(3) Uiso d P 0.539(13) C 1
    C C15 0.1681(3) 0.7644(8) 0.3084(3) 0.0723(17) Uani d . 1 C 1
    H H15 0.1718 0.7678 0.2594 0.087 Uiso calc R 1 C 1
    C C16 0.1223(3) 0.8646(9) 0.3351(3) 0.0769(19) Uani d . 1 C 1
    H H16 0.0924 0.9363 0.3036 0.092 Uiso calc R 1 C 1
    C C17A 0.1189(7) 0.8623(17) 0.4122(8) 0.0657(13) Uiso d P 0.539(13) C 1
    C C18A 0.1578(7) 0.7442(16) 0.4544(7) 0.0657(13) Uiso d P 0.539(13) C 1
    H H18A 0.1529 0.7357 0.5029 0.079 Uiso calc PR 0.539(13) C 1
    C C19A 0.2027(7) 0.6396(17) 0.4305(7) 0.0657(13) Uiso d P 0.539(13) C 1
    H H19A 0.2277 0.5598 0.4617 0.079 Uiso calc PR 0.539(13) C 1
    C C20A 0.0731(7) 0.9795(17) 0.4412(6) 0.0657(13) Uiso d P 0.539(13) C 1
    H H20A 0.0361 0.9199 0.4590 0.099 Uiso calc PR 0.539(13) C 1
    H H20B 0.0514 1.0546 0.4032 0.099 Uiso calc PR 0.539(13) C 1
    H H20C 0.1017 1.0414 0.4805 0.099 Uiso calc PR 0.539(13) C 1
    C C21 0.4617(3) 0.7713(8) 0.2173(4) 0.0713(18) Uani d . 1 D 1
    C C22 0.4727(3) 0.9110(7) 0.1729(3) 0.0613(16) Uani d . 1 D 1
    C C23 0.4227(3) 0.9586(7) 0.1144(3) 0.0620(16) Uani d . 1 D 1
    H H23 0.3804 0.8976 0.1009 0.074 Uiso calc R 1 D 1
    C C24 0.4339(3) 1.0941(8) 0.0755(3) 0.0680(17) Uani d . 1 D 1
    H H24 0.3990 1.1262 0.0356 0.082 Uiso calc R 1 D 1
    C C25 0.4956(3) 1.1845(9) 0.0941(3) 0.0729(17) Uani d . 1 D 1
    H H25 0.5029 1.2786 0.0674 0.088 Uiso calc R 1 D 1
    C C26 0.5459(4) 1.1357(8) 0.1516(4) 0.081(2) Uani d . 1 D 1
    H H26 0.5883 1.1966 0.1646 0.097 Uiso calc R 1 D 1
    C C27 0.5357(3) 1.0011(9) 0.1903(3) 0.0754(17) Uani d . 1 D 1
    H H27 0.5715 0.9678 0.2294 0.091 Uiso calc R 1 D 1
    C C28A 0.4234(5) 0.1966(16) 0.2865(6) 0.0727(11) Uiso d P 0.613(10) B 1
    H H28A 0.4617 0.2669 0.3125 0.087 Uiso calc PR 0.613(10) B 1
    H H28B 0.4418 0.1362 0.2490 0.087 Uiso calc PR 0.613(10) B 1
    C C29A 0.3993(8) 0.0763(16) 0.3388(7) 0.0727(11) Uiso d P 0.613(10) B 1
    C C30A 0.3302(5) 0.0774(15) 0.3568(6) 0.053(3) Uiso d P 0.613(10) B 1
    H H30 0.2982 0.1623 0.3386 0.064 Uiso calc PR 0.613(10) B 1
    C C31A 0.3088(6) -0.0416(15) 0.4000(6) 0.0727(11) Uiso d P 0.613(10) B 1
    H H31A 0.2633 -0.0393 0.4120 0.087 Uiso calc PR 0.613(10) B 1
    C C32A 0.3585(6) -0.1674(15) 0.4255(6) 0.0727(11) Uiso d P 0.613(10) B 1
    H H32A 0.3447 -0.2552 0.4523 0.087 Uiso calc PR 0.613(10) B 1
    C C33A 0.4261(7) -0.1638(16) 0.4120(6) 0.0727(11) Uiso d P 0.613(10) B 1
    H H33A 0.4596 -0.2430 0.4332 0.087 Uiso calc PR 0.613(10) B 1
    C C34A 0.4455(6) -0.0452(15) 0.3676(6) 0.0727(11) Uiso d P 0.613(10) B 1
    H H34A 0.4916 -0.0478 0.3568 0.087 Uiso calc PR 0.613(10) B 1
    O O6B 0.3821(6) 0.3383(16) 0.2850(8) 0.054(5) Uiso d P 0.41(2) B 2
    C C14B 0.1955(9) 0.628(2) 0.3382(9) 0.0657(13) Uiso d P 0.461(13) C 2
    C C17B 0.1005(8) 0.829(2) 0.3942(9) 0.0657(13) Uiso d P 0.461(13) C 2
    C C18B 0.1331(8) 0.7014(19) 0.4340(8) 0.0657(13) Uiso d P 0.461(13) C 2
    H H18B 0.1217 0.6782 0.4793 0.079 Uiso calc PR 0.461(13) C 2
    C C19B 0.1832(8) 0.6041(19) 0.4088(8) 0.0657(13) Uiso d P 0.461(13) C 2
    H H19B 0.2088 0.5229 0.4388 0.079 Uiso calc PR 0.461(13) C 2
    C C20B 0.0442(8) 0.9276(19) 0.4240(7) 0.0657(13) Uiso d P 0.461(13) C 2
    H H20D -0.0010 0.8696 0.4136 0.099 Uiso calc PR 0.461(13) C 2
    H H20E 0.0387 1.0353 0.4013 0.099 Uiso calc PR 0.461(13) C 2
    H H20F 0.0594 0.9404 0.4759 0.099 Uiso calc PR 0.461(13) C 2
    C C28B 0.4256(9) 0.274(2) 0.3140(10) 0.0727(11) Uiso d P 0.387(10) B 2
    H H28C 0.4506 0.3485 0.3515 0.087 Uiso calc PR 0.387(10) B 2
    H H28D 0.4582 0.2522 0.2809 0.087 Uiso calc PR 0.387(10) B 2
    C C29B 0.4141(11) 0.121(3) 0.3485(12) 0.0727(11) Uiso d P 0.387(10) B 2
    C C30B 0.3541(13) 0.079(3) 0.3547(12) 0.0727(11) Uiso d P 0.387(10) B 2
    H H30B 0.3156 0.1366 0.3269 0.087 Uiso calc PR 0.387(10) B 2
    C C31B 0.3372(9) -0.049(3) 0.4002(10) 0.0727(11) Uiso d P 0.387(10) B 2
    H H31B 0.2946 -0.0856 0.4095 0.087 Uiso d P 0.387(10) B 2
    C C32B 0.3913(10) -0.137(2) 0.4345(10) 0.0727(11) Uiso d P 0.387(10) B 2
    H H32B 0.3831 -0.2210 0.4664 0.087 Uiso calc PR 0.387(10) B 2
    C C33B 0.4565(10) -0.109(2) 0.4248(9) 0.0727(11) Uiso d P 0.387(10) B 2
    H H33B 0.4936 -0.1797 0.4468 0.087 Uiso calc PR 0.387(10) B 2
    C C34B 0.4724(9) 0.024(2) 0.3821(8) 0.0727(11) Uiso d P 0.387(10) B 2
    H H34B 0.5193 0.0462 0.3765 0.087 Uiso calc PR 0.387(10) B 2
_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
    S1 C14B . 1.755(17) ?
    S1 C14A . 1.796(13) ?
    S1 C6 . 1.818(6) ?
    O1 C1 . 1.412(6) ?
    O1 C5 . 1.442(6) ?
    O2 C1 . 1.420(6) ?
    O2 C3 . 1.435(6) ?
    O3 C21 . 1.362(7) ?
    O3 C7 . 1.443(6) ?
    O4 C21 . 1.232(7) ?
    O5 C6 . 1.421(6) ?
    O5 C4 . 1.443(7) ?
    C1 C2 . 1.498(8) ?
    C1 H1 . 1.0000 ?
    C2 C13 . 1.392(7) ?
    C2 C9 . 1.394(7) ?
    C3 C4 . 1.513(8) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C4 C5 . 1.530(7) ?
    C4 H4 . 1.0000 ?
    C5 C8 . 1.529(8) ?
    C5 H5 . 1.0000 ?
    C6 C7 . 1.523(7) ?
    C6 H6 . 1.0000 ?
    C7 C8 . 1.501(8) ?
    C7 H7 . 1.0000 ?
    C9 C10 . 1.387(7) ?
    C9 H9 . 0.9500 ?
    C8 O6A . 1.430(8) ?
    C8 O6B . 1.522(12) ?
    C8 H8 . 1.0000 ?
    C10 C11 . 1.384(8) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.377(8) ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.374(8) ?
    C12 H12 . 0.9500 ?
    C13 H13 . 0.9500 ?
    O6A C28A . 1.426(12) ?
    C14A C19A . 1.397(16) ?
    C14A C15 . 1.488(13) ?
    C15 C16 . 1.375(7) ?
    C15 H15 . 0.9500 ?
    C16 C17A . 1.484(15) ?
    C16 H16 . 0.9500 ?
    C17A C18A . 1.383(16) ?
    C17A C20A . 1.483(17) ?
    C18A C19A . 1.359(15) ?
    C18A H18A . 0.9500 ?
    C19A H19A . 0.9500 ?
    C20A H20A . 0.9800 ?
    C20A H20B . 0.9800 ?
    C20A H20C . 0.9800 ?
    C21 C22 . 1.465(8) ?
    C22 C23 . 1.379(7) ?
    C22 C27 . 1.406(7) ?
    C23 C24 . 1.376(7) ?
    C23 H23 . 0.9500 ?
    C24 C25 . 1.388(8) ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.375(8) ?
    C25 H25 . 0.9500 ?
    C26 C27 . 1.363(8) ?
    C26 H26 . 0.9500 ?
    C27 H27 . 0.9500 ?
    C28A C29A . 1.537(17) ?
    C28A H28A . 0.9900 ?
    C28A H28B . 0.9900 ?
    C29A C34A . 1.378(15) ?
    C29A C30A . 1.441(17) ?
    C30A C31A . 1.391(15) ?
    C30A H30 . 0.9500 ?
    C31A C32A . 1.428(16) ?
    C31A H31A . 0.9500 ?
    C32A C33A . 1.378(14) ?
    C32A H32A . 0.9500 ?
    C33A C34A . 1.388(15) ?
    C33A H33A . 0.9500 ?
    C34A H34A . 0.9500 ?
    O6B C28B . 1.050(19) ?
    C14B C19B . 1.42(2) ?
    C17B C18B . 1.371(19) ?
    C17B C20B . 1.547(19) ?
    C18B C19B . 1.409(19) ?
    C18B H18B . 0.9500 ?
    C19B H19B . 0.9500 ?
    C20B H20D . 0.9800 ?
    C20B H20E . 0.9800 ?
    C20B H20F . 0.9800 ?
    C28B C29B . 1.46(3) ?
    C28B H28C . 0.9900 ?
    C28B H28D . 0.9900 ?
    C29B C30B . 1.24(3) ?
    C29B C34B . 1.43(2) ?
    C30B C31B . 1.44(3) ?
    C30B H30B . 0.9500 ?
    C31B C32B . 1.33(2) ?
    C31B H31B . 0.922(19) ?
    C32B C33B . 1.33(2) ?
    C32B H32B . 0.9500 ?
    C33B C34B . 1.43(2) ?
    C33B H33B . 0.9500 ?
    C34B H34B . 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
    C14B S1 C6 . . 100.0(6) ?
    C14A S1 C6 . . 102.4(4) ?
    C1 O1 C5 . . 110.1(5) ?
    C1 O2 C3 . . 109.6(4) ?
    C21 O3 C7 . . 118.3(5) ?
    C6 O5 C4 . . 112.2(5) ?
    O1 C1 O2 . . 109.0(5) ?
    O1 C1 C2 . . 110.2(5) ?
    O2 C1 C2 . . 109.4(5) ?
    O1 C1 H1 . . 109.4 ?
    O2 C1 H1 . . 109.4 ?
    C2 C1 H1 . . 109.4 ?
    C13 C2 C9 . . 119.2(6) ?
    C13 C2 C1 . . 118.6(6) ?
    C9 C2 C1 . . 122.2(6) ?
    O2 C3 C4 . . 112.5(5) ?
    O2 C3 H3A . . 109.1 ?
    C4 C3 H3A . . 109.1 ?
    O2 C3 H3B . . 109.1 ?
    C4 C3 H3B . . 109.1 ?
    H3A C3 H3B . . 107.8 ?
    O5 C4 C3 . . 107.6(5) ?
    O5 C4 C5 . . 111.8(5) ?
    C3 C4 C5 . . 110.2(6) ?
    O5 C4 H4 . . 109.1 ?
    C3 C4 H4 . . 109.1 ?
    C5 C4 H4 . . 109.1 ?
    O1 C5 C8 . . 107.6(5) ?
    O1 C5 C4 . . 112.1(5) ?
    C8 C5 C4 . . 113.7(6) ?
    O1 C5 H5 . . 107.7 ?
    C8 C5 H5 . . 107.7 ?
    C4 C5 H5 . . 107.7 ?
    O5 C6 C7 . . 108.7(5) ?
    O5 C6 S1 . . 115.5(4) ?
    C7 C6 S1 . . 111.7(4) ?
    O5 C6 H6 . . 106.8 ?
    C7 C6 H6 . . 106.8 ?
    S1 C6 H6 . . 106.8 ?
    O3 C7 C8 . . 110.9(5) ?
    O3 C7 C6 . . 105.4(4) ?
    C8 C7 C6 . . 114.1(6) ?
    O3 C7 H7 . . 108.8 ?
    C8 C7 H7 . . 108.8 ?
    C6 C7 H7 . . 108.8 ?
    C10 C9 C2 . . 120.2(6) ?
    C10 C9 H9 . . 119.9 ?
    C2 C9 H9 . . 119.9 ?
    O6A C8 C7 . . 116.6(7) ?
    C7 C8 O6B . . 95.1(7) ?
    O6A C8 C5 . . 94.4(7) ?
    C7 C8 C5 . . 111.7(5) ?
    O6B C8 C5 . . 120.1(8) ?
    O6A C8 H8 . . 111.0 ?
    C7 C8 H8 . . 111.0 ?
    O6B C8 H8 . . 106.8 ?
    C5 C8 H8 . . 111.0 ?
    C11 C10 C9 . . 119.6(6) ?
    C11 C10 H10 . . 120.2 ?
    C9 C10 H10 . . 120.2 ?
    C12 C11 C10 . . 120.3(6) ?
    C12 C11 H11 . . 119.8 ?
    C10 C11 H11 . . 119.8 ?
    C13 C12 C11 . . 120.4(6) ?
    C13 C12 H12 . . 119.8 ?
    C11 C12 H12 . . 119.8 ?
    C12 C13 C2 . . 120.2(6) ?
    C12 C13 H13 . . 119.9 ?
    C2 C13 H13 . . 119.9 ?
    C28A O6A C8 . . 114.9(8) ?
    C19A C14A C15 . . 120.8(10) ?
    C19A C14A S1 . . 121.8(9) ?
    C15 C14A S1 . . 116.9(8) ?
    C16 C15 C14A . . 117.1(7) ?
    C16 C15 H15 . . 121.5 ?
    C14A C15 H15 . . 121.5 ?
    C15 C16 C17A . . 121.0(7) ?
    C15 C16 H16 . . 119.5 ?
    C17A C16 H16 . . 119.5 ?
    C18A C17A C20A . . 122.2(12) ?
    C18A C17A C16 . . 117.4(11) ?
    C20A C17A C16 . . 120.4(11) ?
    C19A C18A C17A . . 123.9(12) ?
    C19A C18A H18A . . 118.1 ?
    C17A C18A H18A . . 118.1 ?
    C18A C19A C14A . . 119.4(12) ?
    C18A C19A H19A . . 120.3 ?
    C14A C19A H19A . . 120.3 ?
    O4 C21 O3 . . 122.4(6) ?
    O4 C21 C22 . . 126.1(6) ?
    O3 C21 C22 . . 111.4(6) ?
    C23 C22 C27 . . 118.5(6) ?
    C23 C22 C21 . . 122.1(6) ?
    C27 C22 C21 . . 119.4(6) ?
    C24 C23 C22 . . 120.3(6) ?
    C24 C23 H23 . . 119.8 ?
    C22 C23 H23 . . 119.8 ?
    C23 C24 C25 . . 120.8(6) ?
    C23 C24 H24 . . 119.6 ?
    C25 C24 H24 . . 119.6 ?
    C26 C25 C24 . . 118.9(6) ?
    C26 C25 H25 . . 120.5 ?
    C24 C25 H25 . . 120.5 ?
    C27 C26 C25 . . 120.9(6) ?
    C27 C26 H26 . . 119.6 ?
    C25 C26 H26 . . 119.6 ?
    C26 C27 C22 . . 120.5(6) ?
    C26 C27 H27 . . 119.8 ?
    C22 C27 H27 . . 119.8 ?
    O6A C28A C29A . . 108.9(9) ?
    O6A C28A H28A . . 109.9 ?
    C29A C28A H28A . . 109.9 ?
    O6A C28A H28B . . 109.9 ?
    C29A C28A H28B . . 109.9 ?
    H28A C28A H28B . . 108.3 ?
    C34A C29A C30A . . 117.8(12) ?
    C34A C29A C28A . . 118.0(12) ?
    C30A C29A C28A . . 124.1(11) ?
    C31A C30A C29A . . 122.2(10) ?
    C31A C30A H30 . . 118.9 ?
    C29A C30A H30 . . 118.9 ?
    C30A C31A C32A . . 116.8(10) ?
    C30A C31A H31A . . 121.6 ?
    C32A C31A H31A . . 121.6 ?
    C33A C32A C31A . . 121.2(12) ?
    C33A C32A H32A . . 119.4 ?
    C31A C32A H32A . . 119.4 ?
    C32A C33A C34A . . 120.5(11) ?
    C32A C33A H33A . . 119.8 ?
    C34A C33A H33A . . 119.8 ?
    C29A C34A C33A . . 121.3(12) ?
    C29A C34A H34A . . 119.4 ?
    C33A C34A H34A . . 119.4 ?
    C28B O6B C8 . . 125.0(13) ?
    C19B C14B S1 . . 111.1(12) ?
    C18B C17B C20B . . 118.4(14) ?
    C17B C18B C19B . . 121.1(15) ?
    C17B C18B H18B . . 119.5 ?
    C19B C18B H18B . . 119.5 ?
    C18B C19B C14B . . 119.7(14) ?
    C18B C19B H19B . . 120.1 ?
    C14B C19B H19B . . 120.1 ?
    C17B C20B H20D . . 109.5 ?
    C17B C20B H20E . . 109.5 ?
    H20D C20B H20E . . 109.5 ?
    C17B C20B H20F . . 109.5 ?
    H20D C20B H20F . . 109.5 ?
    H20E C20B H20F . . 109.5 ?
    O6B C28B C29B . . 119.4(18) ?
    O6B C28B H28C . . 107.5 ?
    C29B C28B H28C . . 107.5 ?
    O6B C28B H28D . . 107.5 ?
    C29B C28B H28D . . 107.5 ?
    H28C C28B H28D . . 107.0 ?
    C30B C29B C34B . . 118(2) ?
    C30B C29B C28B . . 121(2) ?
    C34B C29B C28B . . 120.6(18) ?
    C29B C30B C31B . . 126(2) ?
    C29B C30B H30B . . 117.0 ?
    C31B C30B H30B . . 117.0 ?
    C32B C31B C30B . . 116.3(19) ?
    C32B C31B H31B . . 112(2) ?
    C30B C31B H31B . . 132(2) ?
    C33B C32B C31B . . 121(2) ?
    C33B C32B H32B . . 119.6 ?
    C31B C32B H32B . . 119.6 ?
    C32B C33B C34B . . 121.7(17) ?
    C32B C33B H33B . . 119.1 ?
    C34B C33B H33B . . 119.1 ?
    C29B C34B C33B . . 116.4(17) ?
    C29B C34B H34B . . 121.8 ?
    C33B C34B H34B . . 121.8 ?
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
    C5 O1 C1 O2 . . . . 67.1(5) ?
    C5 O1 C1 C2 . . . . -172.8(5) ?
    C3 O2 C1 O1 . . . . -67.6(5) ?
    C3 O2 C1 C2 . . . . 171.8(5) ?
    O1 C1 C2 C13 . . . . -179.6(5) ?
    O2 C1 C2 C13 . . . . -59.8(7) ?
    O1 C1 C2 C9 . . . . 0.3(7) ?
    O2 C1 C2 C9 . . . . 120.1(6) ?
    C1 O2 C3 C4 . . . . 56.9(6) ?
    C6 O5 C4 C3 . . . . 178.9(4) ?
    C6 O5 C4 C5 . . . . -60.0(6) ?
    O2 C3 C4 O5 . . . . 77.3(6) ?
    O2 C3 C4 C5 . . . . -44.9(6) ?
    C1 O1 C5 C8 . . . . 178.7(4) ?
    C1 O1 C5 C4 . . . . -55.5(6) ?
    O5 C4 C5 O1 . . . . -75.6(7) ?
    C3 C4 C5 O1 . . . . 44.0(7) ?
    O5 C4 C5 C8 . . . . 46.8(7) ?
    C3 C4 C5 C8 . . . . 166.3(5) ?
    C4 O5 C6 C7 . . . . 63.8(6) ?
    C4 O5 C6 S1 . . . . -62.7(5) ?
    C14B S1 C6 O5 . . . . -75.0(7) ?
    C14A S1 C6 O5 . . . . -91.3(6) ?
    C14B S1 C6 C7 . . . . 160.1(7) ?
    C14A S1 C6 C7 . . . . 143.8(6) ?
    C21 O3 C7 C8 . . . . -85.0(7) ?
    C21 O3 C7 C6 . . . . 151.1(5) ?
    O5 C6 C7 O3 . . . . 65.1(6) ?
    S1 C6 C7 O3 . . . . -166.4(4) ?
    O5 C6 C7 C8 . . . . -56.8(6) ?
    S1 C6 C7 C8 . . . . 71.8(6) ?
    C13 C2 C9 C10 . . . . -0.3(9) ?
    C1 C2 C9 C10 . . . . 179.8(6) ?
    O3 C7 C8 O6A . . . . 179.3(7) ?
    C6 C7 C8 O6A . . . . -61.9(9) ?
    O3 C7 C8 O6B . . . . 161.0(6) ?
    C6 C7 C8 O6B . . . . -80.2(7) ?
    O3 C7 C8 C5 . . . . -73.7(7) ?
    C6 C7 C8 C5 . . . . 45.1(7) ?
    O1 C5 C8 O6A . . . . -154.0(5) ?
    C4 C5 C8 O6A . . . . 81.2(6) ?
    O1 C5 C8 C7 . . . . 85.1(6) ?
    C4 C5 C8 C7 . . . . -39.8(7) ?
    O1 C5 C8 O6B . . . . -165.0(6) ?
    C4 C5 C8 O6B . . . . 70.2(9) ?
    C2 C9 C10 C11 . . . . 0.2(9) ?
    C9 C10 C11 C12 . . . . 0.5(9) ?
    C10 C11 C12 C13 . . . . -1.2(10) ?
    C11 C12 C13 C2 . . . . 1.2(10) ?
    C9 C2 C13 C12 . . . . -0.4(9) ?
    C1 C2 C13 C12 . . . . 179.5(6) ?
    C7 C8 O6A C28A . . . . -111.1(10) ?
    O6B C8 O6A C28A . . . . -68.8(14) ?
    C5 C8 O6A C28A . . . . 131.9(11) ?
    C14B S1 C14A C19A . . . . 125(4) ?
    C6 S1 C14A C19A . . . . -151.8(9) ?
    C14B S1 C14A C15 . . . . -47(3) ?
    C6 S1 C14A C15 . . . . 35.7(9) ?
    C19A C14A C15 C16 . . . . 4.0(13) ?
    S1 C14A C15 C16 . . . . 176.5(6) ?
    C14A C15 C16 C17A . . . . 2.2(11) ?
    C15 C16 C17A C18A . . . . -6.7(14) ?
    C15 C16 C17A C20A . . . . 175.5(8) ?
    C20A C17A C18A C19A . . . . -176.9(11) ?
    C16 C17A C18A C19A . . . . 5.3(17) ?
    C17A C18A C19A C14A . . . . 0.8(18) ?
    C15 C14A C19A C18A . . . . -5.6(16) ?
    S1 C14A C19A C18A . . . . -177.8(9) ?
    C7 O3 C21 O4 . . . . 1.6(9) ?
    C7 O3 C21 C22 . . . . -176.5(5) ?
    O4 C21 C22 C23 . . . . 165.3(6) ?
    O3 C21 C22 C23 . . . . -16.6(8) ?
    O4 C21 C22 C27 . . . . -15.3(10) ?
    O3 C21 C22 C27 . . . . 162.7(5) ?
    C27 C22 C23 C24 . . . . -1.8(8) ?
    C21 C22 C23 C24 . . . . 177.6(5) ?
    C22 C23 C24 C25 . . . . 0.4(9) ?
    C23 C24 C25 C26 . . . . 0.6(9) ?
    C24 C25 C26 C27 . . . . -0.2(10) ?
    C25 C26 C27 C22 . . . . -1.2(10) ?
    C23 C22 C27 C26 . . . . 2.2(9) ?
    C21 C22 C27 C26 . . . . -177.2(6) ?
    C8 O6A C28A C29A . . . . 167.0(10) ?
    O6A C28A C29A C34A . . . . 170.7(10) ?
    O6A C28A C29A C30A . . . . -6.1(15) ?
    C34A C29A C30A C31A . . . . -1.9(15) ?
    C28A C29A C30A C31A . . . . 174.8(11) ?
    C29A C30A C31A C32A . . . . -0.6(16) ?
    C30A C31A C32A C33A . . . . 4.5(16) ?
    C31A C32A C33A C34A . . . . -5.9(17) ?
    C30A C29A C34A C33A . . . . 0.7(15) ?
    C28A C29A C34A C33A . . . . -176.3(10) ?
    C32A C33A C34A C29A . . . . 3.2(17) ?
    O6A C8 O6B C28B . . . . 103(3) ?
    C7 C8 O6B C28B . . . . -114(2) ?
    C5 C8 O6B C28B . . . . 127(2) ?
    C14A S1 C14B C19B . . . . -54(3) ?
    C6 S1 C14B C19B . . . . -153.7(11) ?
    C20B C17B C18B C19B . . . . 178.1(11) ?
    C17B C18B C19B C14B . . . . -6(2) ?
    S1 C14B C19B C18B . . . . 172.3(10) ?
    C8 O6B C28B C29B . . . . -144.0(16) ?
    O6B C28B C29B C30B . . . . -12(4) ?
    O6B C28B C29B C34B . . . . 174(2) ?
    C34B C29B C30B C31B . . . . 8(4) ?
    C28B C29B C30B C31B . . . . -165.9(19) ?
    C29B C30B C31B C32B . . . . -5(4) ?
    C30B C31B C32B C33B . . . . -2(3) ?
    C31B C32B C33B C34B . . . . 5(3) ?
    C30B C29B C34B C33B . . . . -4(3) ?
    C28B C29B C34B C33B . . . . 169.7(17) ?
    C32B C33B C34B C29B . . . . -2(3) ?
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
    _geom_hbond_publ_flag
    C11 H11 O4 2_655 0.95 2.50 3.359(8) 150 yes
    C1 H1 O2 4_545 1.00 2.62 3.592(7) 164 yes
    C3 H3A Cg1 4_545 0.99 2.60 3.506(7) 152 yes
    C28A H28B Cg3 1_545 0.99 2.60 3.572(11) 165 yes
    C31A H31A Cg2 1_545 0.95 2.87 3.526(13) 127 yes
    C31B H31B Cg2 1_545 0.93 2.81 3.68(2) 157 yes
