#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/27/2202782.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202782
loop_
_publ_author_name
'Nagarajan Vembu'
'Maruthai Nallu'
'Jered Garrison'
'Wiley J. Youngs'
_publ_section_title
;
 Benzene 1,3,5-tris(p-toluenesulfonate): supramolecular
 aggregation through extensive C---H···O,
 C---H···π and π--π interactions
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1019
_journal_page_last               o1021
_journal_paper_doi               10.1107/S1600536803013291
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C27 H24 O9 S3'
_chemical_formula_moiety         'C27 H24 O9 S3'
_chemical_formula_sum            'C27 H24 O9 S3'
_chemical_formula_weight         588.64
_chemical_melting_point          358.0(10)
_chemical_name_common            'symm-tris(tosyloxy) benzene'
_chemical_name_systematic
;
1,3,5-tris(tosyloxy) benzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.719(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8953(14)
_cell_length_b                   11.6682(17)
_cell_length_c                   23.626(3)
_cell_measurement_reflns_used    8345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.47
_cell_volume                     2688.7(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33621
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0392P)²+2.7273P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                5840
_reflns_number_total             6509
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6259.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '357-359' was changed to '358.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '357-359' was changed to '358.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2688.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202782
_cod_database_fobs_code          2202782
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'
loop_
_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
_atom_site_type_symbol
S1 1.12899(6) 0.68996(5) 0.51347(2) 0.02276(13) Uani d . 1 . . S
S2 0.58000(6) 0.73964(5) 0.37889(3) 0.02139(13) Uani d . 1 . . S
S3 1.06649(5) 0.91812(5) 0.26207(2) 0.01924(13) Uani d . 1 . . S
O1 1.11165(16) 0.60656(13) 0.45856(6) 0.0205(3) Uani d . 1 . . O
O2 0.99741(18) 0.71509(16) 0.52669(7) 0.0314(4) Uani d . 1 . . O
O3 1.22792(19) 0.63251(16) 0.55430(7) 0.0345(4) Uani d . 1 . . O
O4 0.66775(15) 0.66383(13) 0.34100(7) 0.0221(3) Uani d . 1 . . O
O5 0.44327(16) 0.70332(15) 0.35868(8) 0.0308(4) Uani d . 1 . . O
O6 0.63878(17) 0.72817(15) 0.43814(7) 0.0276(4) Uani d . 1 . . O
O7 1.08016(15) 0.78202(13) 0.27481(6) 0.0206(3) Uani d . 1 . . O
O8 1.04003(17) 0.97429(14) 0.31243(7) 0.0270(4) Uani d . 1 . . O
O9 1.18614(16) 0.94287(15) 0.23841(7) 0.0269(4) Uani d . 1 . . O
C1 1.0288(2) 0.64672(18) 0.40797(9) 0.0182(4) Uani d . 1 . . C
C2 0.8878(2) 0.63370(18) 0.40147(9) 0.0182(4) Uani d . 1 . . C
C3 0.8120(2) 0.67488(18) 0.35121(9) 0.0182(4) Uani d . 1 . . C
C4 0.8709(2) 0.72427(19) 0.30794(9) 0.0194(4) Uani d . 1 . . C
C5 1.0122(2) 0.73467(18) 0.31713(9) 0.0183(4) Uani d . 1 . . C
C6 1.0940(2) 0.69661(18) 0.36672(9) 0.0175(4) Uani d . 1 . . C
C7 1.1951(2) 0.81498(19) 0.48827(9) 0.0195(4) Uani d . 1 . . C
C8 1.3326(2) 0.8201(2) 0.48292(10) 0.0213(4) Uani d . 1 . . C
C9 1.3805(2) 0.9182(2) 0.46004(10) 0.0232(5) Uani d . 1 . . C
C10 1.2946(2) 1.01024(19) 0.44236(9) 0.0218(5) Uani d . 1 . . C
C11 1.1571(2) 1.0022(2) 0.44825(10) 0.0234(5) Uani d . 1 . . C
C12 1.1068(2) 0.9051(2) 0.47064(9) 0.0220(5) Uani d . 1 . . C
C13 1.3469(3) 1.1169(2) 0.41781(13) 0.0322(6) Uani d . 1 . . C
C14 0.6011(2) 0.88092(18) 0.35716(9) 0.0185(4) Uani d . 1 . . C
C15 0.7125(2) 0.9447(2) 0.38417(9) 0.0210(4) Uani d . 1 . . C
C16 0.7237(2) 1.0577(2) 0.36747(10) 0.0239(5) Uani d . 1 . . C
C17 0.6261(3) 1.1077(2) 0.32550(10) 0.0240(5) Uani d . 1 . . C
C18 0.5159(3) 1.0414(2) 0.29968(10) 0.0245(5) Uani d . 1 . . C
C19 0.5023(2) 0.9286(2) 0.31497(10) 0.0223(5) Uani d . 1 . . C
C20 0.6394(4) 1.2302(2) 0.30772(14) 0.0379(7) Uani d . 1 . . C
C21 0.9218(2) 0.92560(18) 0.20803(9) 0.0172(4) Uani d . 1 . . C
C22 0.7983(2) 0.96398(19) 0.22156(9) 0.0205(4) Uani d . 1 . . C
C23 0.6840(2) 0.96663(19) 0.17877(10) 0.0213(4) Uani d . 1 . . C
C24 0.6917(2) 0.93241(18) 0.12295(9) 0.0206(4) Uani d . 1 . . C
C25 0.8170(2) 0.89394(19) 0.11074(9) 0.0201(4) Uani d . 1 . . C
C26 0.9326(2) 0.89023(18) 0.15278(9) 0.0183(4) Uani d . 1 . . C
C27 0.5690(3) 0.9395(3) 0.07599(12) 0.0326(6) Uani d . 1 . . C
H2 0.847(3) 0.602(2) 0.4284(11) 0.020(6) Uiso d . 1 . . H
H4 0.816(3) 0.749(2) 0.2748(11) 0.022(6) Uiso d . 1 . . H
H6 1.188(3) 0.703(2) 0.3725(11) 0.021(6) Uiso d . 1 . . H
H8 1.392(3) 0.759(2) 0.4960(11) 0.026(7) Uiso d . 1 . . H
H9 1.474(3) 0.924(2) 0.4565(11) 0.024(7) Uiso d . 1 . . H
H11 1.100(3) 1.062(2) 0.4357(11) 0.023(7) Uiso d . 1 . . H
H12 1.014(3) 0.901(2) 0.4748(11) 0.028(7) Uiso d . 1 . . H
H13A 1.293(3) 1.130(3) 0.3811(15) 0.049(9) Uiso d . 1 . . H
H13B 1.442(3) 1.110(3) 0.4124(13) 0.040(8) Uiso d . 1 . . H
H13C 1.341(3) 1.178(3) 0.4433(13) 0.038(8) Uiso d . 1 . . H
H15 0.780(3) 0.911(2) 0.4135(11) 0.024(7) Uiso d . 1 . . H
H16 0.799(3) 1.101(2) 0.3854(12) 0.030(7) Uiso d . 1 . . H
H18 0.449(3) 1.071(2) 0.2721(12) 0.029(7) Uiso d . 1 . . H
H19 0.429(3) 0.885(2) 0.2991(12) 0.029(7) Uiso d . 1 . . H
H20A 0.683(4) 1.233(3) 0.2771(17) 0.061(11) Uiso d . 1 . . H
H20B 0.556(4) 1.266(4) 0.2964(17) 0.071(13) Uiso d . 1 . . H
H20C 0.690(4) 1.275(3) 0.3374(16) 0.056(10) Uiso d . 1 . . H
H22 0.791(3) 0.985(2) 0.2576(11) 0.021(6) Uiso d . 1 . . H
H23 0.597(3) 0.993(2) 0.1882(11) 0.025(7) Uiso d . 1 . . H
H25 0.824(3) 0.872(2) 0.0737(11) 0.022(6) Uiso d . 1 . . H
H26 1.017(3) 0.865(2) 0.1447(11) 0.021(6) Uiso d . 1 . . H
H27A 0.583(4) 0.901(3) 0.0399(16) 0.059(10) Uiso d . 1 . . H
H27B 0.499(4) 0.912(4) 0.0862(17) 0.070(13) Uiso d . 1 . . H
H27C 0.554(4) 1.020(3) 0.0646(15) 0.059(10) Uiso d . 1 . . H
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O2 S1 O3 120.02(11) y
O2 S1 O1 109.00(10) y
O3 S1 O1 103.28(10) y
O2 S1 C7 108.25(11) y
O3 S1 C7 111.79(11) y
O1 S1 C7 103.05(9) y
O5 S2 O6 120.55(11) y
O5 S2 O4 102.78(10) y
O6 S2 O4 108.92(9) y
O5 S2 C14 109.67(11) y
O6 S2 C14 109.07(11) y
O4 S2 C14 104.58(9) y
O8 S3 O9 121.26(11) y
O8 S3 O7 108.56(9) y
O9 S3 O7 102.92(9) y
O8 S3 C21 110.11(10) y
O9 S3 C21 109.62(10) y
O7 S3 C21 102.52(9) y
C1 O1 S1 116.77(13) y
C3 O4 S2 118.57(13) y
C5 O7 S3 118.84(13) y
C6 C1 C2 123.2(2) ?
C6 C1 O1 117.59(19) ?
C2 C1 O1 119.19(19) ?
C3 C2 C1 116.6(2) ?
C3 C2 H2 121.1(16) ?
C1 C2 H2 122.2(16) ?
C2 C3 C4 123.0(2) ?
C2 C3 O4 120.16(19) ?
C4 C3 O4 116.80(19) ?
C5 C4 C3 117.4(2) ?
C5 C4 H4 122.6(16) ?
C3 C4 H4 119.9(16) ?
C6 C5 C4 122.5(2) ?
C6 C5 O7 116.58(19) ?
C4 C5 O7 120.92(19) ?
C5 C6 C1 117.2(2) ?
C5 C6 H6 122.1(16) ?
C1 C6 H6 120.7(16) ?
C12 C7 C8 121.2(2) ?
C12 C7 S1 118.90(18) ?
C8 C7 S1 119.79(17) ?
C9 C8 C7 118.5(2) ?
C9 C8 H8 121.2(17) ?
C7 C8 H8 120.3(17) ?
C8 C9 C10 121.6(2) ?
C8 C9 H9 120.0(16) ?
C10 C9 H9 118.4(16) ?
C9 C10 C11 118.4(2) ?
C9 C10 C13 121.5(2) ?
C11 C10 C13 120.0(2) ?
C12 C11 C10 121.0(2) ?
C12 C11 H11 120.5(17) ?
C10 C11 H11 118.5(17) ?
C11 C12 C7 119.3(2) ?
C11 C12 H12 120.4(17) ?
C7 C12 H12 120.3(17) ?
C10 C13 H13A 108(2) ?
C10 C13 H13B 112.7(18) ?
H13A C13 H13B 107(3) ?
C10 C13 H13C 108.5(19) ?
H13A C13 H13C 112(3) ?
H13B C13 H13C 108(3) ?
C19 C14 C15 121.4(2) ?
C19 C14 S2 118.90(17) ?
C15 C14 S2 119.59(17) ?
C16 C15 C14 118.2(2) ?
C16 C15 H15 120.9(16) ?
C14 C15 H15 120.9(16) ?
C15 C16 C17 121.5(2) ?
C15 C16 H16 118.4(17) ?
C17 C16 H16 120.0(17) ?
C16 C17 C18 118.6(2) ?
C16 C17 C20 121.1(2) ?
C18 C17 C20 120.4(2) ?
C19 C18 C17 121.3(2) ?
C19 C18 H18 117.1(18) ?
C17 C18 H18 121.5(18) ?
C18 C19 C14 118.9(2) ?
C18 C19 H19 122.2(18) ?
C14 C19 H19 118.9(18) ?
C17 C20 H20A 110(2) ?
C17 C20 H20B 114(3) ?
H20A C20 H20B 106(3) ?
C17 C20 H20C 112(2) ?
H20A C20 H20C 108(3) ?
H20B C20 H20C 107(3) ?
C22 C21 C26 121.5(2) ?
C22 C21 S3 119.40(16) ?
C26 C21 S3 119.10(17) ?
C23 C22 C21 118.8(2) ?
C23 C22 H22 119.7(16) ?
C21 C22 H22 121.5(16) ?
C22 C23 C24 121.1(2) ?
C22 C23 H23 119.1(15) ?
C24 C23 H23 119.8(15) ?
C23 C24 C25 118.7(2) ?
C23 C24 C27 121.2(2) ?
C25 C24 C27 120.1(2) ?
C26 C25 C24 121.2(2) ?
C26 C25 H25 119.2(16) ?
C24 C25 H25 119.5(16) ?
C25 C26 C21 118.6(2) ?
C25 C26 H26 121.6(15) ?
C21 C26 H26 119.8(15) ?
C24 C27 H27A 113(2) ?
C24 C27 H27B 112(3) ?
H27A C27 H27B 109(3) ?
C24 C27 H27C 109(2) ?
H27A C27 H27C 103(3) ?
H27B C27 H27C 110(3) ?
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 O2 . 1.4199(19) y
S1 O3 . 1.4211(18) y
S1 O1 . 1.6077(16) y
S1 C7 . 1.744(2) y
S2 O5 . 1.4212(17) y
S2 O6 . 1.4286(18) y
S2 O4 . 1.6126(16) y
S2 C14 . 1.750(2) y
S3 O8 . 1.4209(17) y
S3 O9 . 1.4216(17) y
S3 O7 . 1.6177(16) y
S3 C21 . 1.752(2) y
O1 C1 . 1.410(2) y
O4 C3 . 1.412(3) y
O7 C5 . 1.408(3) y
C1 C6 . 1.385(3) ?
C1 C2 . 1.386(3) ?
C2 C3 . 1.379(3) ?
C2 H2 . 0.89(3) ?
C3 C4 . 1.385(3) ?
C4 C5 . 1.384(3) ?
C4 H4 . 0.92(3) ?
C5 C6 . 1.380(3) ?
C6 H6 . 0.92(3) ?
C7 C12 . 1.385(3) ?
C7 C8 . 1.388(3) ?
C8 C9 . 1.384(3) ?
C8 H8 . 0.94(3) ?
C9 C10 . 1.389(3) ?
C9 H9 . 0.94(3) ?
C10 C11 . 1.394(3) ?
C10 C13 . 1.502(3) ?
C11 C12 . 1.378(3) ?
C11 H11 . 0.92(3) ?
C12 H12 . 0.95(3) ?
C13 H13A . 0.95(3) ?
C13 H13B . 0.97(3) ?
C13 H13C . 0.94(3) ?
C14 C19 . 1.389(3) ?
C14 C15 . 1.392(3) ?
C15 C16 . 1.386(3) ?
C15 H15 . 0.96(3) ?
C16 C17 . 1.390(3) ?
C16 H16 . 0.94(3) ?
C17 C18 . 1.391(3) ?
C17 C20 . 1.502(3) ?
C18 C19 . 1.378(3) ?
C18 H18 . 0.91(3) ?
C19 H19 . 0.91(3) ?
C20 H20A . 0.90(4) ?
C20 H20B . 0.92(4) ?
C20 H20C . 0.95(4) ?
C21 C22 . 1.388(3) ?
C21 C26 . 1.390(3) ?
C22 C23 . 1.384(3) ?
C22 H22 . 0.90(3) ?
C23 C24 . 1.392(3) ?
C23 H23 . 0.97(3) ?
C24 C25 . 1.394(3) ?
C24 C27 . 1.502(3) ?
C25 C26 . 1.384(3) ?
C25 H25 . 0.92(3) ?
C26 H26 . 0.94(3) ?
C27 H27A . 0.99(4) ?
C27 H27B . 0.84(4) ?
C27 H27C . 0.98(4) ?
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
C2 H2 O2 . 0.89(3) 2.86(2) 3.122(3) 98.9(18) y
C2 H2 O6 . 0.89(3) 2.58(3) 2.959(3) 106.9(19) y
C8 H8 O3 . 0.94(3) 2.73(3) 3.049(3) 100.7(18) y
C12 H12 O2 . 0.95(3) 2.51(3) 2.885(3) 104.0(19) y
C15 H15 O6 . 0.96(3) 2.67(3) 2.976(3) 99.1(17) y
C19 H19 O5 . 0.91(3) 2.53(3) 2.919(3) 106(2) y
C22 H22 O8 . 0.90(3) 2.59(3) 2.934(3) 103.6(18) y
C26 H26 O9 . 0.94(3) 2.70(2) 3.008(3) 100.4(17) y
C2 H2 O3 3_766 0.89(3) 2.88(3) 3.529(3) 131(2) y
C6 H6 O5 1_655 0.92(3) 2.60(3) 3.494(3) 164(2) y
C8 H8 O6 1_655 0.94(3) 3.02(3) 3.540(3) 116.8(19) y
C9 H9 O6 1_655 0.94(3) 2.89(3) 3.488(3) 122.9(19) y
C11 H11 O2 3_776 0.92(3) 2.96(3) 3.725(3) 142(2) y
C13 H13C O6 3_776 0.94(3) 2.98(3) 3.835(3) 151(2) y
C18 H18 O4 2_655 0.91(3) 2.94(3) 3.788(3) 156(2) y
C18 H18 O9 1_455 0.91(3) 2.99(3) 3.531(3) 120(2) y
C19 H19 O9 1_455 0.91(3) 2.67(3) 3.343(3) 131(2) y
C20 H20A O7 2_755 0.90(4) 2.88(4) 3.701(4) 152(3) y
C20 H20A O9 2_755 0.90(4) 2.82(4) 3.311(3) 116(3) y
C20 H20C O3 3_776 0.95(4) 2.77(4) 3.670(4) 159(3) y
C20 H20A O9 2_755 0.90(4) 2.82(4) 3.311(3) 116(3) y
C23 H23 O5 2_655 0.97(3) 2.70(3) 3.102(3) 105.4(18) y
C25 H25 O1 2_755 0.92(3) 2.94(3) 3.118(3) 92.5(17) y
C25 H25 O2 4_575 0.92(3) 2.42(3) 3.154(3) 136(2) y
C26 H26 O2 4_575 0.94(3) 2.92(3) 3.382(3) 112.1(18) y
C27 H27A O6 4_575 0.99(4) 2.97(4) 3.958(3) 175(3) y
C27 H27B O3 4_475 0.84(4) 2.71(4) 3.431(4) 145(3) y
C27 H27C O5 2_655 0.98(4) 2.80(4) 3.455(3) 125(3) y
C6 H6 Cg2 . 0.92(3) 3.26 3.576 102.5 y
C22 H22 Cg3 . 0.90(3) 2.86 3.638 145.2 y
C13 H13B Cg3 1_455 0.97(3) 2.98 3.728 141.6 y
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
_geom_torsion_publ_flag
O2 S1 O1 C1 57.61(17) ?
O3 S1 O1 C1 -173.71(15) ?
C7 S1 O1 C1 -57.22(17) y
O5 S2 O4 C3 -177.82(16) ?
O6 S2 O4 C3 -48.87(18) ?
C14 S2 O4 C3 67.62(17) y
O8 S3 O7 C5 26.29(18) ?
O9 S3 O7 C5 155.98(15) ?
C21 S3 O7 C5 -90.20(16) y
S1 O1 C1 C6 97.7(2) ?
S1 O1 C1 C2 -83.0(2) ?
C6 C1 C2 C3 -0.9(3) ?
O1 C1 C2 C3 179.82(18) ?
C1 C2 C3 C4 1.8(3) ?
C1 C2 C3 O4 179.31(18) ?
S2 O4 C3 C2 69.9(2) ?
S2 O4 C3 C4 -112.43(19) ?
C2 C3 C4 C5 -1.8(3) ?
O4 C3 C4 C5 -179.40(18) ?
C3 C4 C5 C6 0.9(3) ?
C3 C4 C5 O7 178.83(18) ?
S3 O7 C5 C6 -110.68(18) ?
S3 O7 C5 C4 71.3(2) ?
C4 C5 C6 C1 -0.1(3) ?
O7 C5 C6 C1 -178.11(18) ?
C2 C1 C6 C5 0.1(3) ?
O1 C1 C6 C5 179.39(18) ?
O2 S1 C7 C12 -16.5(2) ?
O3 S1 C7 C12 -150.86(18) ?
O1 S1 C7 C12 98.86(18) ?
O2 S1 C7 C8 167.41(17) ?
O3 S1 C7 C8 33.1(2) ?
O1 S1 C7 C8 -77.22(19) ?
C12 C7 C8 C9 0.7(3) ?
S1 C7 C8 C9 176.73(17) ?
C7 C8 C9 C10 -0.3(3) ?
C8 C9 C10 C11 0.2(3) ?
C8 C9 C10 C13 179.7(2) ?
C9 C10 C11 C12 -0.5(3) ?
C13 C10 C11 C12 180.0(2) ?
C10 C11 C12 C7 1.0(3) ?
C8 C7 C12 C11 -1.1(3) ?
S1 C7 C12 C11 -177.10(17) ?
O5 S2 C14 C19 -14.2(2) ?
O6 S2 C14 C19 -148.24(17) ?
O4 S2 C14 C19 95.38(18) ?
O5 S2 C14 C15 162.78(18) ?
O6 S2 C14 C15 28.8(2) ?
O4 S2 C14 C15 -87.60(19) ?
C19 C14 C15 C16 -0.7(3) ?
S2 C14 C15 C16 -177.64(17) ?
C14 C15 C16 C17 0.9(3) ?
C15 C16 C17 C18 -0.6(3) ?
C15 C16 C17 C20 -180.0(2) ?
C16 C17 C18 C19 0.1(3) ?
C20 C17 C18 C19 179.4(2) ?
C17 C18 C19 C14 0.1(3) ?
C15 C14 C19 C18 0.2(3) ?
S2 C14 C19 C18 177.17(17) ?
O8 S3 C21 C22 -10.6(2) ?
O9 S3 C21 C22 -146.45(18) ?
O7 S3 C21 C22 104.75(18) ?
O8 S3 C21 C26 170.92(17) ?
O9 S3 C21 C26 35.1(2) ?
O7 S3 C21 C26 -73.71(18) ?
C26 C21 C22 C23 0.1(3) ?
S3 C21 C22 C23 -178.34(17) ?
C21 C22 C23 C24 -0.4(3) ?
C22 C23 C24 C25 0.7(3) ?
C22 C23 C24 C27 -177.7(2) ?
C23 C24 C25 C26 -0.5(3) ?
C27 C24 C25 C26 177.8(2) ?
C24 C25 C26 C21 0.1(3) ?
C22 C21 C26 C25 0.1(3) ?
S3 C21 C26 C25 178.49(16) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9941785
