#------------------------------------------------------------------------------
#$Date: 2023-06-06 05:22:21 +0300 (Tue, 06 Jun 2023) $
#$Revision: 284362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569286.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569286
loop_
_publ_author_name
'Yu, Xiang'
'Xi, Yinkai'
'Sui, Yi'
'Liu, Yang'
'Chen, Guifen'
'Zhang, Minjie'
'Zhang, Yan'
'Luo, Guoyong'
'Long, Yi'
'Yang, Wude'
_publ_section_title
;
 Hydroxide-Mediated SNAr Rearrangement for Synthesis of Novel Depside
 Derivatives Containing Diaryl Ether Skeleton as Antitumor Agents
;
_journal_issue                   11
_journal_name_full               Molecules
_journal_page_first              4303
_journal_paper_doi               10.3390/molecules28114303
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety         'C22 H26 O7, C2 H6 O S'
_chemical_formula_sum            'C24 H32 O8 S'
_chemical_formula_weight         480.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-03-13
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.544(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3291(11)
_cell_length_b                   7.9656(8)
_cell_length_c                   25.755(2)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.68
_cell_volume                     2486.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41716
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.68
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         7262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0601
_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)+(0.0757P)²+0.7695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                4644
_reflns_number_total             7262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            3a.cif
_cod_data_source_block           a
_cod_database_code               1569286
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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
O1 O 0.24478(11) 0.02571(17) 0.50727(5) 0.0506(3) Uani 1 1 d . . .
O2 O 0.32134(9) 0.64542(15) 0.36239(5) 0.0404(3) Uani 1 1 d . . .
O3 O 0.71176(10) 0.6256(2) 0.38767(6) 0.0575(4) Uani 1 1 d . . .
O4 O 0.25835(14) 0.7317(2) 0.22752(8) 0.0801(5) Uani 1 1 d . . .
O5 O 0.06620(11) 0.4546(2) 0.46124(7) 0.0638(4) Uani 1 1 d . . .
H5 H 0.0528 0.3765 0.4798 0.096 Uiso 1 1 calc R . .
O6 O 0.08739(13) 0.1659(2) 0.50336(8) 0.0763(5) Uani 1 1 d . . .
C1 C 0.2881(3) -0.2469(3) 0.53983(12) 0.0882(9) Uani 1 1 d . . .
H1A H 0.2963 -0.2672 0.5040 0.132 Uiso 1 1 calc R . .
H1B H 0.2600 -0.3461 0.5539 0.132 Uiso 1 1 calc R . .
H1C H 0.3586 -0.2188 0.5607 0.132 Uiso 1 1 calc R . .
C2 C 0.2089(2) -0.1036(3) 0.54127(9) 0.0602(6) Uani 1 1 d . . .
H2 H 0.1338 -0.1399 0.5262 0.072 Uiso 1 1 calc R . .
C3 C 0.17637(15) 0.1496(2) 0.48966(8) 0.0466(4) Uani 1 1 d . . .
C4 C 0.21751(13) 0.2674(2) 0.45345(7) 0.0375(4) Uani 1 1 d . . .
C5 C 0.31099(13) 0.2380(2) 0.42969(7) 0.0365(3) Uani 1 1 d . . .
C6 C 0.34398(13) 0.3634(2) 0.39879(7) 0.0373(4) Uani 1 1 d . . .
H6 H 0.4050 0.3457 0.3829 0.045 Uiso 1 1 calc R . .
S2 S -0.01809(16) 0.6151(2) 0.22168(7) 0.0666(6) Uani 0.3508(18) 1 d P A 2
C7 C 0.28792(12) 0.5150(2) 0.39097(6) 0.0338(3) Uani 1 1 d . . .
O7 O 0.24092(13) 0.4758(2) 0.25707(8) 0.0767(5) Uani 1 1 d . . .
H7 H 0.1809 0.4815 0.2372 0.115 Uiso 1 1 calc R . .
C8 C 0.41937(13) 0.6285(2) 0.34271(7) 0.0369(4) Uani 1 1 d . . .
C9 C 0.51995(14) 0.6377(2) 0.37646(7) 0.0389(4) Uani 1 1 d . . .
C10 C 0.61361(14) 0.6234(2) 0.35296(8) 0.0435(4) Uani 1 1 d . . .
C11 C 0.81009(17) 0.5984(4) 0.36721(11) 0.0768(8) Uani 1 1 d . . .
H11A H 0.8027 0.4977 0.3464 0.115 Uiso 1 1 calc R . .
H11B H 0.8714 0.5873 0.3959 0.115 Uiso 1 1 calc R . .
H11C H 0.8224 0.6920 0.3455 0.115 Uiso 1 1 calc R . .
S1 S -0.04936(7) 0.56889(11) 0.17089(3) 0.0561(3) Uani 0.6492(18) 1 d P A 1
C12 C 0.60464(16) 0.6098(3) 0.29872(8) 0.0510(5) Uani 1 1 d . . .
H12 H 0.6683 0.6016 0.2843 0.061 Uiso 1 1 calc R . .
C13 C 0.50251(16) 0.6081(2) 0.26548(8) 0.0485(4) Uani 1 1 d . . .
C14 C 0.4960(2) 0.5964(4) 0.20652(9) 0.0740(7) Uani 1 1 d . . .
H14A H 0.5664 0.5627 0.1991 0.111 Uiso 1 1 calc R . .
H14B H 0.4763 0.7039 0.1907 0.111 Uiso 1 1 calc R . .
H14C H 0.4412 0.5150 0.1922 0.111 Uiso 1 1 calc R . .
C15 C 0.40793(14) 0.6152(2) 0.28815(7) 0.0399(4) Uani 1 1 d . . .
C16 C 0.29527(16) 0.6159(2) 0.25461(7) 0.0451(4) Uani 1 1 d . . .
C18 C 0.53124(16) 0.6622(3) 0.43513(7) 0.0510(5) Uani 1 1 d . . .
H18A H 0.4610 0.6930 0.4434 0.076 Uiso 1 1 calc R . .
H18B H 0.5838 0.7496 0.4465 0.076 Uiso 1 1 calc R . .
H18C H 0.5561 0.5596 0.4530 0.076 Uiso 1 1 calc R . .
C19 C 0.15906(13) 0.4202(2) 0.44209(7) 0.0400(4) Uani 1 1 d . . .
C20 C 0.19283(13) 0.5454(2) 0.41106(7) 0.0378(4) Uani 1 1 d . . .
C21 C 0.12827(16) 0.7051(3) 0.39907(9) 0.0543(5) Uani 1 1 d . . .
H21A H 0.1781 0.7986 0.4022 0.082 Uiso 1 1 calc R . .
H21B H 0.0789 0.7182 0.4236 0.082 Uiso 1 1 calc R . .
H21C H 0.0866 0.7003 0.3638 0.082 Uiso 1 1 calc R . .
C22 C 0.2119(4) -0.0378(4) 0.59530(12) 0.1189(14) Uani 1 1 d . . .
H22A H 0.2839 0.0065 0.6088 0.178 Uiso 1 1 calc R . .
H22B H 0.1957 -0.1270 0.6178 0.178 Uiso 1 1 calc R . .
H22C H 0.1579 0.0495 0.5943 0.178 Uiso 1 1 calc R . .
C23 C 0.37703(17) 0.0774(2) 0.43466(9) 0.0522(5) Uani 1 1 d . . .
H23A H 0.4276 0.0796 0.4104 0.078 Uiso 1 1 calc R . .
H23B H 0.3280 -0.0165 0.4266 0.078 Uiso 1 1 calc R . .
H23C H 0.4175 0.0668 0.4701 0.078 Uiso 1 1 calc R . .
C24 C -0.0087(3) 0.7771(4) 0.17919(13) 0.0912(9) Uani 1 1 d . . .
H24D H 0.0676 0.8029 0.1797 0.137 Uiso 0.3508(18) 1 calc PR A 2
H24E H -0.0452 0.8741 0.1899 0.137 Uiso 0.3508(18) 1 calc PR A 2
H24F H -0.0431 0.7453 0.1441 0.137 Uiso 0.3508(18) 1 calc PR A 2
H24A H 0.0020 0.8058 0.2160 0.137 Uiso 0.6492(18) 1 calc PR A 1
H24B H -0.0647 0.8480 0.1596 0.137 Uiso 0.6492(18) 1 calc PR A 1
H24C H 0.0592 0.7928 0.1666 0.137 Uiso 0.6492(18) 1 calc PR A 1
O26 O 0.03976(12) 0.4613(2) 0.20242(7) 0.0724(5) Uani 1 1 d . . .
C27 C -0.1585(2) 0.5708(4) 0.20557(15) 0.1037(11) Uani 1 1 d . . .
H27D H -0.2000 0.6679 0.2123 0.156 Uiso 0.3508(18) 1 calc PR A 2
H27E H -0.1758 0.4787 0.2267 0.156 Uiso 0.3508(18) 1 calc PR A 2
H27F H -0.1772 0.5414 0.1689 0.156 Uiso 0.3508(18) 1 calc PR A 2
H27A H -0.1314 0.6013 0.2417 0.156 Uiso 0.6492(18) 1 calc PR A 1
H27B H -0.1913 0.4612 0.2043 0.156 Uiso 0.6492(18) 1 calc PR A 1
H27C H -0.2129 0.6509 0.1898 0.156 Uiso 0.6492(18) 1 calc PR A 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C2 118.93(15) . . ?
C7 O2 C8 118.88(12) . . ?
C10 O3 C11 117.88(18) . . ?
C19 O5 H5 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 104.40(18) . . ?
O1 C2 H2 109.6 . . ?
O1 C2 C22 110.7(2) . . ?
C1 C2 H2 109.6 . . ?
C22 C2 C1 112.7(2) . . ?
C22 C2 H2 109.6 . . ?
O1 C3 C4 114.78(15) . . ?
O6 C3 O1 122.07(17) . . ?
O6 C3 C4 123.13(18) . . ?
C5 C4 C3 124.57(16) . . ?
C19 C4 C3 117.09(15) . . ?
C19 C4 C5 118.34(14) . . ?
C4 C5 C23 124.81(15) . . ?
C6 C5 C4 118.45(15) . . ?
C6 C5 C23 116.73(15) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.36(14) . . ?
C7 C6 H6 119.3 . . ?
C24 S2 C27 100.46(17) . . ?
O26 S2 C24 107.68(17) . . ?
O26 S2 C27 105.08(16) . . ?
O2 C7 C6 122.91(13) . . ?
O2 C7 C20 115.04(14) . . ?
C20 C7 C6 122.04(14) . . ?
C16 O7 H7 109.5 . . ?
C9 C8 O2 120.19(15) . . ?
C9 C8 C15 123.64(15) . . ?
C15 C8 O2 116.01(14) . . ?
C8 C9 C10 116.09(16) . . ?
C8 C9 C18 123.14(15) . . ?
C10 C9 C18 120.77(16) . . ?
O3 C10 C9 114.63(17) . . ?
O3 C10 C12 123.95(16) . . ?
C12 C10 C9 121.42(17) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 S1 C27 99.28(18) . . ?
O26 S1 C24 108.12(13) . . ?
O26 S1 C27 106.46(14) . . ?
C10 C12 H12 119.4 . . ?
C10 C12 C13 121.27(16) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 119.79(17) . . ?
C12 C13 C15 118.32(17) . . ?
C15 C13 C14 121.88(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 C13 119.15(16) . . ?
C8 C15 C16 119.69(15) . . ?
C13 C15 C16 121.11(16) . . ?
O4 C16 O7 122.85(19) . . ?
O4 C16 C15 123.66(18) . . ?
O7 C16 C15 113.48(16) . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 C4 122.01(15) . . ?
O5 C19 C20 115.24(16) . . ?
C20 C19 C4 122.74(14) . . ?
C7 C20 C19 116.88(15) . . ?
C7 C20 C21 121.57(15) . . ?
C19 C20 C21 121.53(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 S1 45.99(10) . . ?
S2 C24 H24D 109.5 . . ?
S2 C24 H24E 109.5 . . ?
S2 C24 H24F 109.5 . . ?
S2 C24 H24A 64.0 . . ?
S2 C24 H24B 130.8 . . ?
S2 C24 H24C 118.7 . . ?
S1 C24 H24D 117.8 . . ?
S1 C24 H24E 131.7 . . ?
S1 C24 H24F 64.1 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24D C24 H24A 88.7 . . ?
H24D C24 H24B 119.3 . . ?
H24D C24 H24C 20.7 . . ?
H24E C24 H24F 109.5 . . ?
H24E C24 H24A 60.8 . . ?
H24E C24 H24B 49.3 . . ?
H24E C24 H24C 118.5 . . ?
H24F C24 H24A 161.7 . . ?
H24F C24 H24B 60.6 . . ?
H24F C24 H24C 88.7 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 O26 S2 52.31(9) . . ?
S2 C27 S1 45.40(9) . . ?
S2 C27 H27D 109.5 . . ?
S2 C27 H27E 109.5 . . ?
S2 C27 H27F 109.5 . . ?
S2 C27 H27A 64.1 . . ?
S2 C27 H27B 125.9 . . ?
S2 C27 H27C 123.6 . . ?
S1 C27 H27D 125.8 . . ?
S1 C27 H27E 123.7 . . ?
S1 C27 H27F 64.1 . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27D C27 H27A 74.0 . . ?
H27D C27 H27B 120.3 . . ?
H27D C27 H27C 35.6 . . ?
H27E C27 H27F 109.5 . . ?
H27E C27 H27A 73.7 . . ?
H27E C27 H27B 35.8 . . ?
H27E C27 H27C 122.5 . . ?
H27F C27 H27A 173.6 . . ?
H27F C27 H27B 73.8 . . ?
H27F C27 H27C 73.9 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
O1 C2 1.471(2) . ?
O1 C3 1.323(2) . ?
O2 C7 1.3788(19) . ?
O2 C8 1.4001(18) . ?
O3 C10 1.367(2) . ?
O3 C11 1.424(2) . ?
O4 C16 1.195(2) . ?
O5 H5 0.8200 . ?
O5 C19 1.355(2) . ?
O6 C3 1.219(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.508(4) . ?
C2 H2 0.9800 . ?
C2 C22 1.481(4) . ?
C3 C4 1.477(2) . ?
C4 C5 1.420(2) . ?
C4 C19 1.417(2) . ?
C5 C6 1.384(2) . ?
C5 C23 1.510(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(2) . ?
S2 C24 1.710(3) . ?
S2 O26 1.544(2) . ?
S2 C27 1.741(4) . ?
C7 C20 1.387(2) . ?
O7 H7 0.8200 . ?
O7 C16 1.309(2) . ?
C8 C9 1.380(2) . ?
C8 C15 1.391(2) . ?
C9 C10 1.403(2) . ?
C9 C18 1.505(2) . ?
C10 C12 1.385(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
S1 C24 1.735(3) . ?
S1 O26 1.5080(18) . ?
S1 C27 1.746(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 C14 1.509(3) . ?
C13 C15 1.398(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.495(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.389(2) . ?
C20 C21 1.502(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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
O5 H5 O5 0.82 2.66 2.893(3) 98.1 3_566
O7 H7 S2 0.82 2.64 3.346(3) 145.6 .
C22 H22A O3 0.96 2.93 3.422(4) 112.9 3_666
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 12.5(3) . . . . ?
O1 C3 C4 C19 -167.24(16) . . . . ?
O2 C7 C20 C19 -177.20(15) . . . . ?
O2 C7 C20 C21 3.8(2) . . . . ?
O2 C8 C9 C10 -178.51(14) . . . . ?
O2 C8 C9 C18 1.2(3) . . . . ?
O2 C8 C15 C13 176.22(15) . . . . ?
O2 C8 C15 C16 -1.3(2) . . . . ?
O3 C10 C12 C13 179.94(19) . . . . ?
O5 C19 C20 C7 179.69(16) . . . . ?
O5 C19 C20 C21 -1.3(3) . . . . ?
O6 C3 C4 C5 -168.9(2) . . . . ?
O6 C3 C4 C19 11.4(3) . . . . ?
C2 O1 C3 O6 4.7(3) . . . . ?
C2 O1 C3 C4 -176.67(17) . . . . ?
C3 O1 C2 C1 163.2(2) . . . . ?
C3 O1 C2 C22 -75.3(3) . . . . ?
C3 C4 C5 C6 -176.49(17) . . . . ?
C3 C4 C5 C23 4.8(3) . . . . ?
C3 C4 C19 O5 -3.2(3) . . . . ?
C3 C4 C19 C20 176.29(17) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C4 C19 C20 C7 0.1(3) . . . . ?
C4 C19 C20 C21 179.11(18) . . . . ?
C5 C4 C19 O5 176.98(17) . . . . ?
C5 C4 C19 C20 -3.5(3) . . . . ?
C5 C6 C7 O2 177.03(15) . . . . ?
C5 C6 C7 C20 -3.7(3) . . . . ?
C6 C7 C20 C19 3.5(2) . . . . ?
C6 C7 C20 C21 -175.49(17) . . . . ?
C7 O2 C8 C9 -73.3(2) . . . . ?
C7 O2 C8 C15 111.26(17) . . . . ?
C8 O2 C7 C6 -3.6(2) . . . . ?
C8 O2 C7 C20 177.09(14) . . . . ?
C8 C9 C10 O3 -177.28(15) . . . . ?
C8 C9 C10 C12 3.2(3) . . . . ?
C8 C15 C16 O4 107.2(2) . . . . ?
C8 C15 C16 O7 -73.7(2) . . . . ?
C9 C8 C15 C13 1.0(3) . . . . ?
C9 C8 C15 C16 -176.54(17) . . . . ?
C9 C10 C12 C13 -0.6(3) . . . . ?
C10 C12 C13 C14 178.9(2) . . . . ?
C10 C12 C13 C15 -2.0(3) . . . . ?
C11 O3 C10 C9 175.16(19) . . . . ?
C11 O3 C10 C12 -5.4(3) . . . . ?
C12 C13 C15 C8 1.8(3) . . . . ?
C12 C13 C15 C16 179.28(18) . . . . ?
C13 C15 C16 O4 -70.2(3) . . . . ?
C13 C15 C16 O7 108.8(2) . . . . ?
C14 C13 C15 C8 -179.0(2) . . . . ?
C14 C13 C15 C16 -1.6(3) . . . . ?
C15 C8 C9 C10 -3.4(3) . . . . ?
C15 C8 C9 C18 176.30(17) . . . . ?
C18 C9 C10 O3 3.0(2) . . . . ?
C18 C9 C10 C12 -176.51(18) . . . . ?
C19 C4 C5 C6 3.3(2) . . . . ?
C19 C4 C5 C23 -175.49(17) . . . . ?
C23 C5 C6 C7 179.02(16) . . . . ?
C24 S2 O26 S1 -52.43(14) . . . . ?
C24 S2 C27 S1 60.73(15) . . . . ?
C24 S1 O26 S2 51.54(16) . . . . ?
C24 S1 C27 S2 -58.94(14) . . . . ?
O26 S2 C24 S1 49.29(12) . . . . ?
O26 S2 C27 S1 -50.96(12) . . . . ?
O26 S1 C24 S2 -51.09(14) . . . . ?
O26 S1 C27 S2 53.20(13) . . . . ?
C27 S2 C24 S1 -60.37(16) . . . . ?
C27 S2 O26 S1 54.02(14) . . . . ?
C27 S1 C24 S2 59.73(17) . . . . ?
C27 S1 O26 S2 -54.34(17) . . . . ?
