# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Mysore Shashidhar'
'Mohan M. Bhadbhade'
'Rajesh G. Gonnade'
'Manoj K.'

_publ_contact_author_name        'Mysore Shashidhar'
_publ_contact_author_email       MS.SHASHIDHAR@NCL.RES.IN

_publ_section_title              
;
Isostructural Molecular Strings Linked via Conserved
Dipolar (ether) O...C=O Short Contacts in Conformational Polymorphs of
Racemic 2,4-Di-O-Acetyl-6-O-Tosyl-myo-Inositol 1,3,5-Orthoesters
;

# Attachment 'CIF_KM.cif'

data_1_FormI
_database_code_depnum_ccdc_archive 'CCDC 706839'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'4-O-TOSYL 2,6-O-DIACETYL MYO-INOSITOL 1,3,5 ORTHOFORMATE'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 O10 S'
_chemical_formula_sum            'C18 H20 O10 S'
_chemical_formula_weight         428.40

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'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P2(1)/C

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                   16.4270(17)
_cell_length_b                   6.1377(6)
_cell_length_c                   19.2741(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.317(2)
_cell_angle_gamma                90.00
_cell_volume                     1942.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5893
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.18

_exptl_crystal_description       REGULAR
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8748
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'BRUKER SMART APEX'
_diffrn_measurement_method       'Omega and phi Scan'
_diffrn_detector_area_resol_mean ?
_chemical_absolute_configuration SYN
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13355
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3422
_reflns_number_gt                3062
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, ORTEP3,MERCURY1.2.1'
_computing_publication_material  'SHELXTL, PLATON'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.6931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3422
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.32160(3) 0.46572(10) 0.25064(2) 0.05520(17) Uani 1 1 d . . .
O1 O 0.15957(9) 0.4631(2) 0.45791(7) 0.0522(3) Uani 1 1 d . . .
O2 O 0.16123(8) 0.9251(2) 0.46739(6) 0.0483(3) Uani 1 1 d . . .
O3 O 0.03758(8) 0.6280(2) 0.42648(7) 0.0513(3) Uani 1 1 d . . .
O4 O 0.10920(7) 0.8063(2) 0.25940(6) 0.0446(3) Uani 1 1 d . . .
O5 O 0.07984(8) 0.3189(2) 0.36867(7) 0.0551(4) Uani 1 1 d . . .
O6 O 0.25584(7) 0.5926(2) 0.29425(6) 0.0488(3) Uani 1 1 d . . .
O7 O 0.28854(10) 1.0407(3) 0.45188(8) 0.0665(4) Uani 1 1 d . . .
O8 O 0.08296(9) 0.5708(3) 0.17283(7) 0.0653(4) Uani 1 1 d . . .
O9 O 0.29071(10) 0.2552(3) 0.23496(9) 0.0774(5) Uani 1 1 d . . .
O10 O 0.34052(10) 0.6134(3) 0.19679(7) 0.0805(5) Uani 1 1 d . . .
C1 C 0.20568(11) 0.5946(3) 0.41127(9) 0.0438(4) Uani 1 1 d . . .
H1 H 0.2611 0.6161 0.4300 0.053 Uiso 1 1 calc R . .
C2 C 0.16330(11) 0.8138(3) 0.40178(8) 0.0400(4) Uani 1 1 d . . .
H2 H 0.1915 0.9024 0.3675 0.048 Uiso 1 1 calc R . .
C3 C 0.07626(10) 0.7713(3) 0.37808(9) 0.0418(4) Uani 1 1 d . . .
H3 H 0.0463 0.9090 0.3747 0.050 Uiso 1 1 calc R . .
C4 C 0.07485(10) 0.6567(3) 0.30781(9) 0.0426(4) Uani 1 1 d . . .
H4 H 0.0183 0.6259 0.2938 0.051 Uiso 1 1 calc R . .
C5 C 0.12136(11) 0.4409(3) 0.31628(9) 0.0442(4) Uani 1 1 d . . .
H5 H 0.1207 0.3604 0.2724 0.053 Uiso 1 1 calc R . .
C6 C 0.20813(11) 0.4701(3) 0.34333(9) 0.0429(4) Uani 1 1 d . . .
H6 H 0.2332 0.3271 0.3513 0.052 Uiso 1 1 calc R . .
C7 C 0.07994(13) 0.4307(3) 0.43223(11) 0.0539(5) Uani 1 1 d . . .
H7 H 0.0515 0.3395 0.4657 0.065 Uiso 1 1 calc R . .
C8 C 0.23062(14) 1.0275(3) 0.48764(10) 0.0510(5) Uani 1 1 d . . .
C9 C 0.22417(17) 1.1149(4) 0.55958(10) 0.0688(6) Uani 1 1 d . . .
H9A H 0.2507 1.0170 0.5917 0.103 Uiso 1 1 calc R . .
H9B H 0.1678 1.1286 0.5710 0.103 Uiso 1 1 calc R . .
H9C H 0.2498 1.2552 0.5623 0.103 Uiso 1 1 calc R . .
C10 C 0.10991(11) 0.7424(4) 0.19203(9) 0.0491(5) Uani 1 1 d . . .
C11 C 0.14887(15) 0.9109(4) 0.14844(11) 0.0647(6) Uani 1 1 d . . .
H11A H 0.1433 0.8707 0.1004 0.097 Uiso 1 1 calc R . .
H11B H 0.2056 0.9220 0.1611 0.097 Uiso 1 1 calc R . .
H11C H 0.1229 1.0489 0.1556 0.097 Uiso 1 1 calc R . .
C12 C 0.40489(11) 0.4439(3) 0.30851(10) 0.0501(5) Uani 1 1 d . . .
C13 C 0.45915(14) 0.6144(4) 0.31503(12) 0.0662(6) Uani 1 1 d . . .
H13 H 0.4522 0.7398 0.2885 0.079 Uiso 1 1 calc R . .
C14 C 0.52389(15) 0.5963(5) 0.36151(14) 0.0771(7) Uani 1 1 d . . .
H14 H 0.5608 0.7108 0.3658 0.092 Uiso 1 1 calc R . .
C15 C 0.53530(14) 0.4132(5) 0.40175(13) 0.0708(7) Uani 1 1 d . . .
C16 C 0.48071(15) 0.2461(5) 0.39434(14) 0.0754(7) Uani 1 1 d . . .
H16 H 0.4876 0.1215 0.4213 0.090 Uiso 1 1 calc R . .
C17 C 0.41540(13) 0.2578(4) 0.34760(12) 0.0637(6) Uani 1 1 d . . .
H17 H 0.3793 0.1419 0.3427 0.076 Uiso 1 1 calc R . .
C18 C 0.60708(17) 0.3961(7) 0.45208(16) 0.1050(11) Uani 1 1 d . . .
H18A H 0.6559 0.3715 0.4268 0.157 Uiso 1 1 calc R . .
H18B H 0.5986 0.2768 0.4833 0.157 Uiso 1 1 calc R . .
H18C H 0.6122 0.5290 0.4781 0.157 Uiso 1 1 calc R . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O10 1.4179(17) . ?
S1 O9 1.4180(18) . ?
S1 O6 1.5881(13) . ?
S1 C12 1.750(2) . ?
O1 C7 1.402(3) . ?
O1 C1 1.437(2) . ?
O2 C8 1.352(2) . ?
O2 C2 1.438(2) . ?
O3 C7 1.400(2) . ?
O3 C3 1.440(2) . ?
O4 C10 1.357(2) . ?
O4 C4 1.434(2) . ?
O5 C7 1.404(2) . ?
O5 C5 1.441(2) . ?
O6 C6 1.452(2) . ?
O7 C8 1.190(3) . ?
O8 C10 1.198(2) . ?
C1 C6 1.517(2) . ?
C1 C2 1.524(2) . ?
C1 H1 0.9800 . ?
C2 C3 1.514(2) . ?
C2 H2 0.9800 . ?
C3 C4 1.526(2) . ?
C3 H3 0.9800 . ?
C4 C5 1.536(2) . ?
C4 H4 0.9800 . ?
C5 C6 1.517(3) . ?
C5 H5 0.9800 . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C9 1.493(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.487(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.377(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(4) . ?
C15 C18 1.513(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 S1 O9 120.66(11) . . ?
O10 S1 O6 103.71(10) . . ?
O9 S1 O6 108.37(9) . . ?
O10 S1 C12 109.52(10) . . ?
O9 S1 C12 109.69(11) . . ?
O6 S1 C12 103.38(8) . . ?
C7 O1 C1 111.10(13) . . ?
C8 O2 C2 115.98(14) . . ?
C7 O3 C3 110.71(13) . . ?
C10 O4 C4 116.74(14) . . ?
C7 O5 C5 111.49(13) . . ?
C6 O6 S1 118.34(11) . . ?
O1 C1 C6 106.37(15) . . ?
O1 C1 C2 108.95(14) . . ?
C6 C1 C2 111.23(14) . . ?
O1 C1 H1 110.1 . . ?
C6 C1 H1 110.1 . . ?
C2 C1 H1 110.1 . . ?
O2 C2 C3 107.82(14) . . ?
O2 C2 C1 109.50(13) . . ?
C3 C2 C1 108.06(14) . . ?
O2 C2 H2 110.5 . . ?
C3 C2 H2 110.5 . . ?
C1 C2 H2 110.5 . . ?
O3 C3 C2 109.72(14) . . ?
O3 C3 C4 107.21(14) . . ?
C2 C3 C4 110.02(14) . . ?
O3 C3 H3 110.0 . . ?
C2 C3 H3 110.0 . . ?
C4 C3 H3 110.0 . . ?
O4 C4 C3 106.54(14) . . ?
O4 C4 C5 114.77(14) . . ?
C3 C4 C5 107.80(14) . . ?
O4 C4 H4 109.2 . . ?
C3 C4 H4 109.2 . . ?
C5 C4 H4 109.2 . . ?
O5 C5 C6 106.06(14) . . ?
O5 C5 C4 106.28(14) . . ?
C6 C5 C4 113.31(14) . . ?
O5 C5 H5 110.3 . . ?
C6 C5 H5 110.3 . . ?
C4 C5 H5 110.3 . . ?
O6 C6 C5 110.75(14) . . ?
O6 C6 C1 109.07(15) . . ?
C5 C6 C1 108.22(14) . . ?
O6 C6 H6 109.6 . . ?
C5 C6 H6 109.6 . . ?
C1 C6 H6 109.6 . . ?
O3 C7 O1 111.30(16) . . ?
O3 C7 O5 111.29(17) . . ?
O1 C7 O5 111.08(15) . . ?
O3 C7 H7 107.7 . . ?
O1 C7 H7 107.7 . . ?
O5 C7 H7 107.7 . . ?
O7 C8 O2 122.99(18) . . ?
O7 C8 C9 126.0(2) . . ?
O2 C8 C9 110.97(19) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O8 C10 O4 122.59(18) . . ?
O8 C10 C11 126.74(18) . . ?
O4 C10 C11 110.67(18) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 120.5(2) . . ?
C17 C12 S1 119.89(16) . . ?
C13 C12 S1 119.64(17) . . ?
C12 C13 C14 119.1(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 C18 120.9(3) . . ?
C14 C15 C18 120.8(3) . . ?
C15 C16 C17 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C16 118.9(2) . . ?
C12 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9B O8 0.96 2.72 3.417(3) 129.6 4_576
C9 H9A O10 0.96 2.60 3.518(3) 159.2 4_576
C7 H7 O3 0.98 2.58 3.393(2) 140.7 3_566
C3 H3 O5 0.98 2.58 3.367(2) 137.5 1_565
C3 H3 O8 0.98 2.50 3.326(2) 142.1 2

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.038
#===END

data_1_Form-II
_database_code_depnum_ccdc_archive 'CCDC 706840'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'6-O-TOSYL 2,4-O-DIACETYL MYO-INOSITOL 1,3,5 ORTHOFORMATE'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 O10 S'
_chemical_formula_sum            'C18 H20 O10 S'
_chemical_formula_weight         428.40

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.206(2)
_cell_length_b                   14.602(5)
_cell_length_c                   42.099(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3815(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    514
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      15.44

_exptl_crystal_description       'THIN NEEDLE'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9395
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'BRUKER SMART APEX'
_diffrn_measurement_method       'Omega and phi Scan'
_diffrn_detector_area_resol_mean ?
_chemical_absolute_configuration SYN
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17512
_diffrn_reflns_av_R_equivalents  0.1925
_diffrn_reflns_av_sigmaI/netI    0.1706
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3352
_reflns_number_gt                1379
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, ORTEP3,MERCURY1.2.1'
_computing_publication_material  'SHELXTL, PLATON'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0665P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3352
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.7635(3) 0.36738(12) 0.08624(4) 0.0575(5) Uani 1 1 d . . .
O1 O 0.6551(7) 0.2962(3) 0.20063(9) 0.0514(11) Uani 1 1 d . . .
O2 O 1.1121(6) 0.2821(2) 0.20994(8) 0.0408(10) Uani 1 1 d . . .
O3 O 0.8167(6) 0.4246(3) 0.22279(8) 0.0470(11) Uani 1 1 d . . .
O4 O 1.0435(6) 0.5022(3) 0.14828(8) 0.0467(11) Uani 1 1 d . . .
O5 O 0.5327(6) 0.4416(3) 0.18756(9) 0.0548(12) Uani 1 1 d . . .
O6 O 0.8455(6) 0.3448(3) 0.12089(8) 0.0508(11) Uani 1 1 d . . .
O7 O 1.2210(8) 0.1788(3) 0.17445(11) 0.0809(16) Uani 1 1 d . . .
O8 O 0.8748(9) 0.6291(3) 0.13097(9) 0.0650(14) Uani 1 1 d . . .
O9 O 0.5368(8) 0.3515(4) 0.08520(10) 0.0860(17) Uani 1 1 d . . .
O10 O 0.8415(9) 0.4555(3) 0.07787(9) 0.0829(16) Uani 1 1 d . . .
C1 C 0.8025(9) 0.2944(4) 0.17445(12) 0.0439(16) Uani 1 1 d . . .
H1 H 0.8239 0.2311 0.1674 0.053 Uiso 1 1 calc R . .
C2 C 1.0173(9) 0.3354(3) 0.18456(12) 0.0349(14) Uani 1 1 d . . .
H2 H 1.1159 0.3388 0.1664 0.042 Uiso 1 1 calc R . .
C3 C 0.9740(9) 0.4294(4) 0.19748(11) 0.0348(14) Uani 1 1 d . . .
H3 H 1.1083 0.4556 0.2057 0.042 Uiso 1 1 calc R . .
C4 C 0.8824(10) 0.4915(4) 0.17225(12) 0.0400(15) Uani 1 1 d . . .
H4 H 0.8505 0.5514 0.1817 0.048 Uiso 1 1 calc R . .
C5 C 0.6716(9) 0.4481(4) 0.16024(13) 0.0453(16) Uani 1 1 d . . .
H5 H 0.6057 0.4867 0.1439 0.054 Uiso 1 1 calc R . .
C6 C 0.7019(10) 0.3499(4) 0.14789(12) 0.0484(17) Uani 1 1 d . . .
H6 H 0.5616 0.3238 0.1422 0.058 Uiso 1 1 calc R . .
C7 C 0.6245(10) 0.3862(5) 0.21140(14) 0.0536(18) Uani 1 1 d . . .
H7 H 0.5225 0.3839 0.2292 0.064 Uiso 1 1 calc R . .
C8 C 1.2103(10) 0.2027(4) 0.20128(15) 0.0477(17) Uani 1 1 d . . .
C9 C 1.2994(10) 0.1551(4) 0.22904(14) 0.0606(19) Uani 1 1 d . . .
H9A H 1.4457 0.1376 0.2248 0.091 Uiso 1 1 calc R . .
H9B H 1.2153 0.1013 0.2334 0.091 Uiso 1 1 calc R . .
H9C H 1.2955 0.1951 0.2471 0.091 Uiso 1 1 calc R . .
C10 C 1.0250(13) 0.5780(5) 0.12964(14) 0.0520(18) Uani 1 1 d . . .
C11 C 1.2188(11) 0.5866(5) 0.10782(14) 0.068(2) Uani 1 1 d . . .
H11A H 1.2005 0.6387 0.0942 0.101 Uiso 1 1 calc R . .
H11B H 1.2316 0.5322 0.0951 0.101 Uiso 1 1 calc R . .
H11C H 1.3469 0.5943 0.1203 0.101 Uiso 1 1 calc R . .
C12 C 0.9029(11) 0.2845(4) 0.06469(12) 0.0465(16) Uani 1 1 d . . .
C13 C 1.0978(12) 0.3061(4) 0.05042(15) 0.0591(19) Uani 1 1 d . . .
H13 H 1.1546 0.3648 0.0523 0.071 Uiso 1 1 calc R . .
C14 C 1.2080(11) 0.2393(5) 0.03322(15) 0.063(2) Uani 1 1 d . . .
H14 H 1.3388 0.2536 0.0236 0.075 Uiso 1 1 calc R . .
C15 C 1.1253(12) 0.1527(4) 0.03032(13) 0.0529(18) Uani 1 1 d . . .
C16 C 0.9308(12) 0.1330(5) 0.04449(14) 0.064(2) Uani 1 1 d . . .
H16 H 0.8742 0.0743 0.0425 0.077 Uiso 1 1 calc R . .
C17 C 0.8174(11) 0.1977(5) 0.06158(13) 0.0576(19) Uani 1 1 d . . .
H17 H 0.6858 0.1831 0.0708 0.069 Uiso 1 1 calc R . .
C18 C 1.2521(12) 0.0794(5) 0.01287(16) 0.084(2) Uani 1 1 d . . .
H18A H 1.2199 0.0823 -0.0094 0.127 Uiso 1 1 calc R . .
H18B H 1.2132 0.0202 0.0209 0.127 Uiso 1 1 calc R . .
H18C H 1.4035 0.0893 0.0160 0.127 Uiso 1 1 calc R . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O10 1.419(5) . ?
S1 O9 1.426(5) . ?
S1 O6 1.580(4) . ?
S1 C12 1.742(6) . ?
O1 C7 1.403(7) . ?
O1 C1 1.432(6) . ?
O2 C8 1.360(6) . ?
O2 C2 1.447(6) . ?
O3 C7 1.403(7) . ?
O3 C3 1.447(6) . ?
O4 C10 1.362(7) . ?
O4 C4 1.429(6) . ?
O5 C7 1.409(6) . ?
O5 C5 1.440(6) . ?
O6 C6 1.446(6) . ?
O7 C8 1.184(6) . ?
O8 C10 1.195(7) . ?
C1 C6 1.515(7) . ?
C1 C2 1.522(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.500(7) . ?
C2 H2 0.9800 . ?
C3 C4 1.508(7) . ?
C3 H3 0.9800 . ?
C4 C5 1.538(7) . ?
C4 H4 0.9800 . ?
C5 C6 1.538(8) . ?
C5 H5 0.9800 . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C9 1.468(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.519(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.380(8) . ?
C12 C13 1.387(8) . ?
C13 C14 1.394(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(9) . ?
C15 C18 1.519(9) . ?
C16 C17 1.381(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 S1 O9 118.4(3) . . ?
O10 S1 O6 108.0(2) . . ?
O9 S1 O6 108.2(3) . . ?
O10 S1 C12 109.3(3) . . ?
O9 S1 C12 111.2(3) . . ?
O6 S1 C12 100.1(2) . . ?
C7 O1 C1 110.6(4) . . ?
C8 O2 C2 116.3(4) . . ?
C7 O3 C3 109.9(4) . . ?
C10 O4 C4 115.9(5) . . ?
C7 O5 C5 111.4(4) . . ?
C6 O6 S1 121.1(4) . . ?
O1 C1 C6 107.2(5) . . ?
O1 C1 C2 109.7(4) . . ?
C6 C1 C2 110.9(5) . . ?
O1 C1 H1 109.7 . . ?
C6 C1 H1 109.7 . . ?
C2 C1 H1 109.7 . . ?
O2 C2 C3 107.3(4) . . ?
O2 C2 C1 110.6(4) . . ?
C3 C2 C1 107.7(5) . . ?
O2 C2 H2 110.4 . . ?
C3 C2 H2 110.4 . . ?
C1 C2 H2 110.4 . . ?
O3 C3 C2 110.1(4) . . ?
O3 C3 C4 107.0(4) . . ?
C2 C3 C4 111.3(4) . . ?
O3 C3 H3 109.5 . . ?
C2 C3 H3 109.5 . . ?
C4 C3 H3 109.5 . . ?
O4 C4 C3 107.4(5) . . ?
O4 C4 C5 114.1(4) . . ?
C3 C4 C5 107.7(4) . . ?
O4 C4 H4 109.2 . . ?
C3 C4 H4 109.2 . . ?
C5 C4 H4 109.2 . . ?
O5 C5 C6 106.3(5) . . ?
O5 C5 C4 105.9(4) . . ?
C6 C5 C4 113.0(5) . . ?
O5 C5 H5 110.5 . . ?
C6 C5 H5 110.5 . . ?
C4 C5 H5 110.5 . . ?
O6 C6 C1 107.4(5) . . ?
O6 C6 C5 112.9(5) . . ?
C1 C6 C5 107.4(4) . . ?
O6 C6 H6 109.7 . . ?
C1 C6 H6 109.7 . . ?
C5 C6 H6 109.7 . . ?
O1 C7 O3 111.7(5) . . ?
O1 C7 O5 111.3(5) . . ?
O3 C7 O5 110.9(5) . . ?
O1 C7 H7 107.6 . . ?
O3 C7 H7 107.6 . . ?
O5 C7 H7 107.6 . . ?
O7 C8 O2 122.1(6) . . ?
O7 C8 C9 126.8(6) . . ?
O2 C8 C9 111.1(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O8 C10 O4 123.1(6) . . ?
O8 C10 C11 126.5(6) . . ?
O4 C10 C11 110.4(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 120.2(6) . . ?
C17 C12 S1 119.8(5) . . ?
C13 C12 S1 120.1(5) . . ?
C12 C13 C14 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 118.9(6) . . ?
C14 C15 C18 120.0(7) . . ?
C16 C15 C18 121.1(7) . . ?
C15 C16 C17 122.0(6) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C16 118.8(6) . . ?
C12 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13 O9 0.93 2.75 3.164(8) 107.8 1_655
C17 H17 O8 0.93 2.68 3.311(7) 125.9 7_755
C1 H1 O8 0.98 2.47 3.224(7) 133.6 7_755
C11 H11C O7 0.96 2.62 3.134(8) 113.5 7_865
C3 H3 O5 0.98 2.75 3.497(7) 133.5 1_655
C7 H7 O3 0.98 2.47 3.412(7) 162.2 6_556
C16 H16 O10 0.93 2.65 3.398(8) 138.0 7_755
C9 H9C O1 0.96 2.79 3.717(7) 162.9 6_656

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.062
#===END

data_2_FormI
_database_code_depnum_ccdc_archive 'CCDC 706841'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'6-O-TOSYL 4,2-DI-O-ACETYL MYO-INOSITOL ORTHOACETATE'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H22 O10 S'
_chemical_formula_sum            'C19 H22 O10 S'
_chemical_formula_weight         442.43

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'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2596(8)
_cell_length_b                   9.8947(12)
_cell_length_c                   17.022(2)
_cell_angle_alpha                87.723(2)
_cell_angle_beta                 89.460(2)
_cell_angle_gamma                76.195(2)
_cell_volume                     1023.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3704
_cell_measurement_theta_min      2.395
_cell_measurement_theta_max      27.93

_exptl_crystal_description       RECTANGULAR
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8919
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'BRUKER SMART APEX'
_diffrn_measurement_method       'Omega and phi Scan'
_diffrn_detector_area_resol_mean ?
_chemical_absolute_configuration SYN
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9894
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3610
_reflns_number_gt                3110
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, ORTEP3,MERCURY1.2.1'
_computing_publication_material  SHELXTL,PLATON,PARST,CSU

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0592P)²+0.3158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3610
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.88669(10) -0.03838(6) 0.66871(3) 0.0591(2) Uani 1 1 d . . .
O1 O 0.7404(2) 0.34914(13) 0.83676(8) 0.0450(3) Uani 1 1 d . . .
O2 O 0.2799(2) 0.37739(14) 0.81561(9) 0.0526(4) Uani 1 1 d . . .
O3 O 0.5582(2) 0.29042(14) 0.94714(8) 0.0438(3) Uani 1 1 d . . .
O4 O 0.5087(2) -0.03743(13) 0.87429(8) 0.0456(3) Uani 1 1 d . . .
O5 O 0.9129(2) 0.16663(13) 0.92093(8) 0.0440(3) Uani 1 1 d . . .
O6 O 0.7516(2) 0.01972(15) 0.74450(8) 0.0517(4) Uani 1 1 d . . .
O7 O 0.1676(3) 0.3324(2) 0.69827(11) 0.0863(6) Uani 1 1 d . . .
O8 O 0.7752(3) -0.22384(16) 0.90656(11) 0.0703(5) Uani 1 1 d . . .
O9 O 1.1137(3) -0.0504(2) 0.68246(10) 0.0848(6) Uani 1 1 d . . .
O10 O 0.8066(4) -0.15677(16) 0.65246(10) 0.0825(6) Uani 1 1 d . . .
C1 C 0.6563(3) 0.2590(2) 0.78781(11) 0.0432(4) Uani 1 1 d . . .
H1 H 0.6406 0.2972 0.7336 0.052 Uiso 1 1 calc R . .
C2 C 0.4347(3) 0.24399(19) 0.81933(12) 0.0418(4) Uani 1 1 d . . .
H2 H 0.3806 0.1764 0.7894 0.050 Uiso 1 1 calc R . .
C3 C 0.4641(3) 0.1967(2) 0.90499(11) 0.0409(4) Uani 1 1 d . . .
H3 H 0.3215 0.1929 0.9280 0.049 Uiso 1 1 calc R . .
C4 C 0.6213(3) 0.05306(19) 0.91188(11) 0.0400(4) Uani 1 1 d . . .
H4 H 0.6427 0.0243 0.9676 0.048 Uiso 1 1 calc R . .
C5 C 0.8417(3) 0.06504(19) 0.87631(11) 0.0404(4) Uani 1 1 d . . .
H5 H 0.9491 -0.0249 0.8809 0.048 Uiso 1 1 calc R . .
C6 C 0.8236(3) 0.1194(2) 0.79138(11) 0.0431(4) Uani 1 1 d . . .
H6 H 0.9669 0.1310 0.7727 0.052 Uiso 1 1 calc R . .
C7 C 0.7632(3) 0.2998(2) 0.91587(12) 0.0424(4) Uani 1 1 d . . .
C8 C 0.8510(4) 0.3989(2) 0.96273(14) 0.0554(5) Uani 1 1 d . . .
H8A H 0.7463 0.4873 0.9624 0.083 Uiso 1 1 calc R . .
H8B H 0.9869 0.4103 0.9400 0.083 Uiso 1 1 calc R . .
H8C H 0.8764 0.3627 1.0159 0.083 Uiso 1 1 calc R . .
C9 C 0.1582(4) 0.4099(2) 0.74983(15) 0.0549(6) Uani 1 1 d . . .
C10 C 0.0143(4) 0.5532(3) 0.75255(18) 0.0736(7) Uani 1 1 d . . .
H10A H 0.0987 0.6200 0.7388 0.110 Uiso 1 1 calc R . .
H10B H -0.0439 0.5691 0.8046 0.110 Uiso 1 1 calc R . .
H10C H -0.1046 0.5631 0.7159 0.110 Uiso 1 1 calc R . .
C11 C 0.6021(4) -0.1756(2) 0.87621(12) 0.0483(5) Uani 1 1 d . . .
C12 C 0.4600(4) -0.2524(2) 0.83673(17) 0.0681(7) Uani 1 1 d . . .
H12A H 0.5210 -0.3507 0.8439 0.102 Uiso 1 1 calc R . .
H12B H 0.4519 -0.2273 0.7816 0.102 Uiso 1 1 calc R . .
H12C H 0.3151 -0.2289 0.8591 0.102 Uiso 1 1 calc R . .
C13 C 0.7936(4) 0.0922(2) 0.59608(12) 0.0518(5) Uani 1 1 d . . .
C14 C 0.5852(5) 0.1095(3) 0.56719(18) 0.0792(8) Uani 1 1 d . . .
H14 H 0.4933 0.0556 0.5877 0.095 Uiso 1 1 calc R . .
C15 C 0.5126(5) 0.2069(3) 0.50771(19) 0.0876(9) Uani 1 1 d . . .
H15 H 0.3706 0.2182 0.4885 0.105 Uiso 1 1 calc R . .
C16 C 0.6412(5) 0.2870(3) 0.47619(14) 0.0684(7) Uani 1 1 d . . .
C17 C 0.8465(5) 0.2697(3) 0.50670(18) 0.0874(9) Uani 1 1 d . . .
H17 H 0.9368 0.3248 0.4865 0.105 Uiso 1 1 calc R . .
C18 C 0.9255(5) 0.1728(3) 0.56683(17) 0.0800(8) Uani 1 1 d . . .
H18 H 1.0663 0.1632 0.5868 0.096 Uiso 1 1 calc R . .
C19 C 0.5601(7) 0.3896(4) 0.40845(18) 0.1067(11) Uani 1 1 d . . .
H19A H 0.6453 0.4585 0.4056 0.160 Uiso 1 1 calc R . .
H19B H 0.4081 0.4344 0.4166 0.160 Uiso 1 1 calc R . .
H19C H 0.5753 0.3412 0.3602 0.160 Uiso 1 1 calc R . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O10 1.4173(19) . ?
S1 O9 1.4182(19) . ?
S1 O6 1.5862(15) . ?
S1 C13 1.750(2) . ?
O1 C7 1.411(2) . ?
O1 C1 1.435(2) . ?
O2 C9 1.345(3) . ?
O2 C2 1.439(2) . ?
O3 C7 1.407(2) . ?
O3 C3 1.429(2) . ?
O4 C11 1.352(2) . ?
O4 C4 1.436(2) . ?
O5 C7 1.423(2) . ?
O5 C5 1.438(2) . ?
O6 C6 1.447(2) . ?
O7 C9 1.180(3) . ?
O8 C11 1.188(2) . ?
C1 C2 1.521(3) . ?
C1 C6 1.521(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.513(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.525(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.530(3) . ?
C4 H4 0.9800 . ?
C5 C6 1.518(3) . ?
C5 H5 0.9800 . ?
C6 H6 0.9800 . ?
C7 C8 1.492(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.489(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.481(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.357(4) . ?
C13 C14 1.368(3) . ?
C14 C15 1.372(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.351(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(4) . ?
C16 C19 1.514(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 S1 O9 121.01(12) . . ?
O10 S1 O6 103.08(11) . . ?
O9 S1 O6 109.05(9) . . ?
O10 S1 C13 109.30(11) . . ?
O9 S1 C13 109.20(12) . . ?
O6 S1 C13 103.73(9) . . ?
C7 O1 C1 112.37(14) . . ?
C9 O2 C2 116.77(17) . . ?
C7 O3 C3 111.76(14) . . ?
C11 O4 C4 118.49(15) . . ?
C7 O5 C5 112.60(13) . . ?
C6 O6 S1 119.94(12) . . ?
O1 C1 C2 109.39(15) . . ?
O1 C1 C6 106.38(15) . . ?
C2 C1 C6 110.76(15) . . ?
O1 C1 H1 110.1 . . ?
C2 C1 H1 110.1 . . ?
C6 C1 H1 110.1 . . ?
O2 C2 C3 107.60(16) . . ?
O2 C2 C1 109.65(15) . . ?
C3 C2 C1 107.92(15) . . ?
O2 C2 H2 110.5 . . ?
C3 C2 H2 110.5 . . ?
C1 C2 H2 110.5 . . ?
O3 C3 C2 110.19(15) . . ?
O3 C3 C4 107.77(14) . . ?
C2 C3 C4 109.61(15) . . ?
O3 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
C4 C3 H3 109.7 . . ?
O4 C4 C3 104.77(14) . . ?
O4 C4 C5 116.82(15) . . ?
C3 C4 C5 107.69(15) . . ?
O4 C4 H4 109.1 . . ?
C3 C4 H4 109.1 . . ?
C5 C4 H4 109.1 . . ?
O5 C5 C6 106.69(15) . . ?
O5 C5 C4 105.94(14) . . ?
C6 C5 C4 113.30(15) . . ?
O5 C5 H5 110.2 . . ?
C6 C5 H5 110.2 . . ?
C4 C5 H5 110.2 . . ?
O6 C6 C5 108.32(15) . . ?
O6 C6 C1 110.67(15) . . ?
C5 C6 C1 107.94(15) . . ?
O6 C6 H6 110.0 . . ?
C5 C6 H6 110.0 . . ?
C1 C6 H6 110.0 . . ?
O3 C7 O1 110.48(15) . . ?
O3 C7 O5 109.74(15) . . ?
O1 C7 O5 109.77(15) . . ?
O3 C7 C8 108.70(16) . . ?
O1 C7 C8 109.08(16) . . ?
O5 C7 C8 109.04(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 C9 O2 122.9(2) . . ?
O7 C9 C10 126.3(2) . . ?
O2 C9 C10 110.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 C11 O4 122.24(19) . . ?
O8 C11 C12 126.9(2) . . ?
O4 C11 C12 110.85(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.9(2) . . ?
C18 C13 S1 121.38(19) . . ?
C14 C13 S1 118.65(19) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 117.5(3) . . ?
C15 C16 C19 120.9(3) . . ?
C17 C16 C19 121.7(3) . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 118.8(3) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O5 0.98 2.64 3.540(2) 153.5 1_455
C8 H8C O8 0.96 2.62 3.359(3) 134.0 2_757

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.040
#===END

data_2_FormII
_database_code_depnum_ccdc_archive 'CCDC 706842'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'6-O-TOSYL 4,2-DI-O-ACETYL MYO-INOSITOL ORTHOACETATE'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H22 O10 S'
_chemical_formula_sum            'C19 H22 O10 S'
_chemical_formula_weight         442.43

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'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P2(1)/c

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                   9.2713(11)
_cell_length_b                   35.728(4)
_cell_length_c                   6.1772(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.872(2)
_cell_angle_gamma                90.00
_cell_volume                     2045.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2624
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.95

_exptl_crystal_description       'THIN PLATE'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'BRUKER SMART APEX'
_diffrn_measurement_method       'Omega and phi Scan'
_diffrn_detector_area_resol_mean ?
_chemical_absolute_configuration SYN
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19352
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3621
_reflns_number_gt                2319
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, ORTEP3,MERCURY1.2.1'
_computing_publication_material  SHELXTL,PLATON,PARST,CSU

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0497P)²+0.4009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3621
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.04873(12) 0.89632(3) 0.28993(19) 0.0595(4) Uani 1 1 d . . .
O5 O 0.3951(2) 0.79594(7) 0.1852(4) 0.0403(6) Uani 1 1 d . . .
O3 O 0.5295(2) 0.79288(7) 0.5030(4) 0.0381(6) Uani 1 1 d . . .
O1 O 0.5273(2) 0.84737(7) 0.2992(4) 0.0395(6) Uani 1 1 d . . .
O4 O 0.1567(3) 0.80275(7) 0.6568(4) 0.0423(7) Uani 1 1 d . . .
O6 O 0.1455(3) 0.86509(7) 0.4000(4) 0.0498(7) Uani 1 1 d . . .
O2 O 0.5446(2) 0.85776(7) 0.7528(4) 0.0452(7) Uani 1 1 d . . .
C4 C 0.2737(4) 0.79143(10) 0.5187(5) 0.0362(9) Uani 1 1 d . . .
H4 H 0.2756 0.7641 0.5067 0.043 Uiso 1 1 calc R . .
C3 C 0.4105(4) 0.80503(10) 0.6303(6) 0.0381(9) Uani 1 1 d . . .
H3 H 0.4181 0.7940 0.7754 0.046 Uiso 1 1 calc R . .
C5 C 0.2677(4) 0.80893(10) 0.2926(6) 0.0370(9) Uani 1 1 d . . .
H5 H 0.1812 0.8004 0.2140 0.044 Uiso 1 1 calc R . .
C7 C 0.5237(4) 0.80795(10) 0.2923(6) 0.0362(9) Uani 1 1 d . . .
C1 C 0.4091(4) 0.86287(10) 0.4173(6) 0.0383(9) Uani 1 1 d . . .
H1 H 0.4162 0.8902 0.4211 0.046 Uiso 1 1 calc R . .
O7 O 0.4462(3) 0.91028(9) 0.8773(5) 0.0757(10) Uani 1 1 d . . .
O10 O -0.0839(3) 0.89348(9) 0.4013(6) 0.0836(10) Uani 1 1 d . . .
C6 C 0.2733(4) 0.85104(10) 0.2942(6) 0.0410(10) Uani 1 1 d . . .
H6 H 0.2763 0.8605 0.1454 0.049 Uiso 1 1 calc R . .
O9 O 0.0540(3) 0.89203(9) 0.0606(5) 0.0751(10) Uani 1 1 d . . .
C8 C 0.6510(4) 0.79418(12) 0.1709(6) 0.0515(11) Uani 1 1 d . . .
H8A H 0.7380 0.8015 0.2458 0.077 Uiso 1 1 calc R . .
H8B H 0.6498 0.8048 0.0282 0.077 Uiso 1 1 calc R . .
H8C H 0.6470 0.7674 0.1604 0.077 Uiso 1 1 calc R . .
O8 O 0.0010(3) 0.77101(10) 0.4503(5) 0.0787(11) Uani 1 1 d . . .
C2 C 0.4115(4) 0.84717(10) 0.6471(5) 0.0379(9) Uani 1 1 d . . .
H2 H 0.3285 0.8561 0.7286 0.046 Uiso 1 1 calc R . .
C13 C 0.1349(4) 0.93792(12) 0.3630(7) 0.0539(11) Uani 1 1 d . . .
C10 C 0.6972(4) 0.89831(12) 0.9409(7) 0.0654(13) Uani 1 1 d . . .
H10A H 0.7065 0.9245 0.9732 0.098 Uiso 1 1 calc R . .
H10B H 0.7663 0.8915 0.8337 0.098 Uiso 1 1 calc R . .
H10C H 0.7143 0.8840 1.0701 0.098 Uiso 1 1 calc R . .
C12 C -0.0879(4) 0.80776(13) 0.7430(7) 0.0672(13) Uani 1 1 d . . .
H12A H -0.1819 0.7990 0.6999 0.101 Uiso 1 1 calc R . .
H12B H -0.0847 0.8345 0.7317 0.101 Uiso 1 1 calc R . .
H12C H -0.0682 0.8005 0.8901 0.101 Uiso 1 1 calc R . .
C18 C 0.2227(5) 0.95602(14) 0.2197(8) 0.0666(13) Uani 1 1 d . . .
H18 H 0.2361 0.9463 0.0819 0.080 Uiso 1 1 calc R . .
C9 C 0.5493(5) 0.89062(12) 0.8566(6) 0.0462(10) Uani 1 1 d . . .
C15 C 0.1843(6) 0.98517(16) 0.6217(8) 0.0798(16) Uani 1 1 d . . .
H15 H 0.1704 0.9950 0.7593 0.096 Uiso 1 1 calc R . .
C17 C 0.2910(6) 0.98875(14) 0.2808(9) 0.0755(14) Uani 1 1 d . . .
H17 H 0.3503 1.0008 0.1827 0.091 Uiso 1 1 calc R . .
C16 C 0.2738(5) 1.00400(13) 0.4822(9) 0.0688(14) Uani 1 1 d . . .
C14 C 0.1153(6) 0.95272(15) 0.5661(8) 0.0747(14) Uani 1 1 d . . .
H14 H 0.0558 0.9408 0.6643 0.090 Uiso 1 1 calc R . .
C19 C 0.3498(6) 1.03959(14) 0.5482(9) 0.0954(18) Uani 1 1 d . . .
H19A H 0.2857 1.0604 0.5279 0.143 Uiso 1 1 calc R . .
H19B H 0.4336 1.0430 0.4609 0.143 Uiso 1 1 calc R . .
H19C H 0.3786 1.0380 0.6979 0.143 Uiso 1 1 calc R . .
C11 C 0.0225(4) 0.79106(12) 0.5991(7) 0.0496(11) Uani 1 1 d . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O10 1.421(3) . ?
S1 O9 1.426(3) . ?
S1 O6 1.579(3) . ?
S1 C13 1.743(5) . ?
O5 C7 1.421(4) . ?
O5 C5 1.440(4) . ?
O3 C7 1.409(4) . ?
O3 C3 1.432(4) . ?
O1 C7 1.410(4) . ?
O1 C1 1.437(4) . ?
O4 C11 1.355(4) . ?
O4 C4 1.447(4) . ?
O6 C6 1.452(4) . ?
O2 C9 1.338(4) . ?
O2 C2 1.437(4) . ?
C4 C3 1.514(5) . ?
C4 C5 1.531(5) . ?
C4 H4 0.9800 . ?
C3 C2 1.509(5) . ?
C3 H3 0.9800 . ?
C5 C6 1.506(5) . ?
C5 H5 0.9800 . ?
C7 C8 1.491(5) . ?
C1 C6 1.521(5) . ?
C1 C2 1.526(5) . ?
C1 H1 0.9800 . ?
O7 C9 1.194(4) . ?
C6 H6 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O8 C11 1.180(4) . ?
C2 H2 0.9800 . ?
C13 C18 1.374(6) . ?
C13 C14 1.376(6) . ?
C10 C9 1.485(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C11 1.491(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 C17 1.379(6) . ?
C18 H18 0.9300 . ?
C15 C14 1.365(6) . ?
C15 C16 1.381(7) . ?
C15 H15 0.9300 . ?
C17 C16 1.370(6) . ?
C17 H17 0.9300 . ?
C16 C19 1.507(6) . ?
C14 H14 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 S1 O9 121.0(2) . . ?
O10 S1 O6 103.33(18) . . ?
O9 S1 O6 108.91(17) . . ?
O10 S1 C13 109.4(2) . . ?
O9 S1 C13 109.1(2) . . ?
O6 S1 C13 103.64(16) . . ?
C7 O5 C5 112.1(3) . . ?
C7 O3 C3 111.9(3) . . ?
C7 O1 C1 112.5(3) . . ?
C11 O4 C4 116.9(3) . . ?
C6 O6 S1 120.8(2) . . ?
C9 O2 C2 118.0(3) . . ?
O4 C4 C3 105.8(3) . . ?
O4 C4 C5 114.0(3) . . ?
C3 C4 C5 107.6(3) . . ?
O4 C4 H4 109.8 . . ?
C3 C4 H4 109.8 . . ?
C5 C4 H4 109.8 . . ?
O3 C3 C2 109.6(3) . . ?
O3 C3 C4 107.5(3) . . ?
C2 C3 C4 110.9(3) . . ?
O3 C3 H3 109.6 . . ?
C2 C3 H3 109.6 . . ?
C4 C3 H3 109.6 . . ?
O5 C5 C6 107.3(3) . . ?
O5 C5 C4 105.7(3) . . ?
C6 C5 C4 113.7(3) . . ?
O5 C5 H5 110.0 . . ?
C6 C5 H5 110.0 . . ?
C4 C5 H5 110.0 . . ?
O3 C7 O1 110.7(3) . . ?
O3 C7 O5 109.6(3) . . ?
O1 C7 O5 109.6(3) . . ?
O3 C7 C8 108.6(3) . . ?
O1 C7 C8 109.0(3) . . ?
O5 C7 C8 109.3(3) . . ?
O1 C1 C6 105.7(3) . . ?
O1 C1 C2 109.3(3) . . ?
C6 C1 C2 111.3(3) . . ?
O1 C1 H1 110.2 . . ?
C6 C1 H1 110.2 . . ?
C2 C1 H1 110.2 . . ?
O6 C6 C5 108.7(3) . . ?
O6 C6 C1 110.7(3) . . ?
C5 C6 C1 108.0(3) . . ?
O6 C6 H6 109.8 . . ?
C5 C6 H6 109.8 . . ?
C1 C6 H6 109.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C2 C3 107.4(3) . . ?
O2 C2 C1 109.0(3) . . ?
C3 C2 C1 107.6(3) . . ?
O2 C2 H2 110.9 . . ?
C3 C2 H2 110.9 . . ?
C1 C2 H2 110.9 . . ?
C18 C13 C14 119.6(5) . . ?
C18 C13 S1 120.6(4) . . ?
C14 C13 S1 119.8(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C18 C17 119.8(4) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
O7 C9 O2 123.2(4) . . ?
O7 C9 C10 126.1(4) . . ?
O2 C9 C10 110.7(4) . . ?
C14 C15 C16 122.7(5) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C16 C17 C18 121.8(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C16 C15 116.9(5) . . ?
C17 C16 C19 121.4(5) . . ?
C15 C16 C19 121.7(5) . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C11 O4 122.4(4) . . ?
O8 C11 C12 126.7(4) . . ?
O4 C11 C12 110.9(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10C O1 0.96 2.61 3.286(5) 128.0 1_556
C10 H10C O10 0.96 2.77 3.473(5) 130.5 1_656
C12 H12C O8 0.96 2.66 3.195(6) 115.8 4_576
C18 H18 O7 0.93 2.67 3.402(6) 136.3 1_554
C19 H19A O10 0.96 2.54 3.452(6) 159.8 3_576
C3 H3 O5 0.98 2.54 3.448(4) 153.3 1_556
C4 H4 O5 0.98 2.65 3.469(4) 141.6 4_576
C8 H8B O2 0.96 2.71 3.567(5) 148.2 1_554
C8 H8C O3 0.96 2.60 3.462(5) 150.2 4_575

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.044
#===END


