#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:23:51 +0300 (Fri, 05 May 2023) $
#$Revision: 283476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159184.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_7159184
loop_
_publ_author_name
'Chang, Meng-Yang'
'Lin, Chun-Yi'
_publ_section_title
;
 One-pot synthesis of sulfonyl dibenzosuberdiones via
 In(OTf)₃-promoted double Friedel-Crafts reactions of
 oxygenated arylacetic acids with β-arylvinyl sulfones.
;
_journal_issue                   11
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2405
_journal_page_last               2416
_journal_paper_doi               10.1039/d3ob00149k
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C27 H26 O8 S'
_chemical_formula_sum            'C27 H26 O8 S'
_chemical_formula_weight         510.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-20
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.015(3)
_cell_angle_beta                 110.780(4)
_cell_angle_gamma                99.316(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3890(4)
_cell_length_b                   11.3607(4)
_cell_length_c                   12.5465(5)
_cell_measurement_reflns_used    12480
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7840
_cell_measurement_theta_min      2.3260
_cell_volume                     1219.41(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50   48.47    --   10.60  82.00  90.00  234
  2  ω    -17.00 100.00   0.50   48.47    --   10.60  82.00 -60.00  234
  3  ω    -17.00 100.00   0.50   48.47    --   10.60  82.00  60.00  234
  4  ω    -15.00 100.00   0.50   48.47    --   10.60  77.00-180.00  230
  5  ω    -15.00 100.00   0.50   48.47    --   10.60  77.00   0.00  230
  6  ω    -17.00 100.00   0.50   48.47    --   10.60  82.00 -90.00  234
  7  ω      2.00  97.00   0.50   48.47    --   10.60  38.00 -30.00  190
  8  ω    -17.00  94.00   0.50   48.47    --   10.60  82.00 150.00  222
  9  ω    -11.00  36.00   0.50   48.47    --   10.60  82.00  30.00   94
 10  ω    -17.00  96.00   0.50   48.47    --   10.60  82.00-120.00  226
 11  ω    -75.00  48.00   0.50   48.47    --   10.60 -38.00  30.00  246
 12  ω    -27.00  19.00   0.50   48.47    --  -10.90  82.00 120.00   92
 13  ω      3.00  50.00   0.50   48.47    --  -10.90   0.00  90.00   94
 14  ω    -75.00 -49.00   0.50   48.47    --  -10.90   0.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057165000
_diffrn_orient_matrix_UB_12      0.0505138000
_diffrn_orient_matrix_UB_13      0.0398590000
_diffrn_orient_matrix_UB_21      -0.0246178000
_diffrn_orient_matrix_UB_22      0.0334944000
_diffrn_orient_matrix_UB_23      -0.0459679000
_diffrn_orient_matrix_UB_31      -0.0786313000
_diffrn_orient_matrix_UB_32      -0.0207509000
_diffrn_orient_matrix_UB_33      -0.0068467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27691
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.045
_diffrn_reflns_theta_min         2.336
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+0.8447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4084
_reflns_number_total             5083
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00149k2.cif
_cod_data_source_block           k10908-myc-c
_cod_depositor_comments
'Adding full bibliography for 7159184--7159192.cif.'
_cod_database_code               7159184
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C27 H24 S O8'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.964
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C11(H11), C14(H14), C22(H22), C23(H23), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.693
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.79901(6) 0.07470(4) 0.18818(4) 0.02420(14) Uani 1 1 d . . . . .
O1 O 1.12985(15) 0.55892(12) 0.37866(12) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.92626(16) 0.65075(13) 0.23068(12) 0.0280(3) Uani 1 1 d . . . . .
O3 O 0.42419(17) 0.32690(15) 0.10133(12) 0.0346(4) Uani 1 1 d . . . . .
O4 O 0.27578(18) 0.28108(19) 0.23941(15) 0.0480(5) Uani 1 1 d . . . . .
O5 O 0.34224(16) 0.14088(13) 0.61656(12) 0.0281(3) Uani 1 1 d . . . . .
O6 O 0.61849(16) 0.09671(13) 0.69731(12) 0.0264(3) Uani 1 1 d . . . . .
O7 O 0.73786(19) -0.04541(13) 0.12327(14) 0.0342(4) Uani 1 1 d . . . . .
O8 O 0.95584(17) 0.10205(14) 0.27280(13) 0.0306(4) Uani 1 1 d . . . . .
C1 C 0.7373(2) 0.20363(17) 0.36232(16) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.836660 0.186103 0.415785 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7792(2) 0.32627(17) 0.32987(16) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.9354(2) 0.38557(17) 0.37213(16) 0.0198(4) Uani 1 1 d . . . . .
H3 H 1.011726 0.350447 0.423931 0.024 Uiso 1 1 calc R U . . .
C4 C 0.9813(2) 0.49473(17) 0.33991(16) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.8696(2) 0.54568(17) 0.26013(16) 0.0214(4) Uani 1 1 d . . . . .
C6 C 0.7156(2) 0.48662(18) 0.21676(17) 0.0229(4) Uani 1 1 d . . . . .
H6 H 0.640055 0.519531 0.161789 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6689(2) 0.37801(17) 0.25299(16) 0.0205(4) Uani 1 1 d . . . . .
C8 C 0.5014(2) 0.32208(18) 0.20092(17) 0.0221(4) Uani 1 1 d . . . . .
C9 C 0.4106(2) 0.27012(19) 0.27442(17) 0.0254(4) Uani 1 1 d . . . . .
C10 C 0.4786(2) 0.22349(17) 0.38374(16) 0.0211(4) Uani 1 1 d . . . . .
C11 C 0.3807(2) 0.20398(18) 0.44656(17) 0.0229(4) Uani 1 1 d . . . . .
H11 H 0.278882 0.219996 0.416267 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4293(2) 0.16247(17) 0.55027(17) 0.0219(4) Uani 1 1 d . . . . .
C13 C 0.5805(2) 0.13767(17) 0.59503(16) 0.0216(4) Uani 1 1 d . . . . .
C14 C 0.6756(2) 0.15550(17) 0.53313(16) 0.0217(4) Uani 1 1 d . . . . .
H14 H 0.777030 0.138767 0.563446 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6273(2) 0.19735(17) 0.42732(16) 0.0204(4) Uani 1 1 d . . . . .
C16 C 1.2509(2) 0.49978(19) 0.43904(18) 0.0268(4) Uani 1 1 d . . . . .
H16A H 1.241085 0.423263 0.391818 0.040 Uiso 1 1 calc R U . . .
H16B H 1.242232 0.483843 0.512248 0.040 Uiso 1 1 calc R U . . .
H16C H 1.352389 0.551672 0.454454 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8205(3) 0.6886(2) 0.1318(2) 0.0377(6) Uani 1 1 d . . . . .
H17A H 0.734499 0.711256 0.150129 0.057 Uiso 1 1 calc R U . . .
H17B H 0.779143 0.622048 0.066729 0.057 Uiso 1 1 calc R U . . .
H17C H 0.875803 0.758150 0.111116 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1897(3) 0.1658(2) 0.5755(2) 0.0378(6) Uani 1 1 d . . . . .
H18A H 0.130565 0.121087 0.497548 0.057 Uiso 1 1 calc R U . . .
H18B H 0.196924 0.252604 0.573764 0.057 Uiso 1 1 calc R U . . .
H18C H 0.136759 0.140937 0.627106 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7754(2) 0.0822(2) 0.75237(18) 0.0305(5) Uani 1 1 d . . . . .
H19A H 0.794812 0.016834 0.706431 0.046 Uiso 1 1 calc R U . . .
H19B H 0.791169 0.062269 0.829643 0.046 Uiso 1 1 calc R U . . .
H19C H 0.847574 0.157549 0.758723 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6703(2) 0.09985(18) 0.25967(17) 0.0232(4) Uani 1 1 d . . . . .
H20A H 0.574711 0.116923 0.202690 0.028 Uiso 1 1 calc R U . . .
H20B H 0.639871 0.024558 0.287554 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7790(2) 0.17753(18) 0.08877(17) 0.0222(4) Uani 1 1 d . . . . .
C22 C 0.9074(2) 0.26106(19) 0.09383(18) 0.0266(4) Uani 1 1 d . . . . .
H22 H 1.006449 0.267120 0.153169 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8875(3) 0.3357(2) 0.00987(19) 0.0301(5) Uani 1 1 d . . . . .
H23 H 0.974731 0.392561 0.011515 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7429(3) 0.32894(19) -0.07644(17) 0.0279(5) Uani 1 1 d . . . . .
C25 C 0.6167(3) 0.2447(2) -0.07855(18) 0.0287(5) Uani 1 1 d . . . . .
H25 H 0.517216 0.239508 -0.137002 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6334(2) 0.16850(19) 0.00283(17) 0.0265(4) Uani 1 1 d . . . . .
H26 H 0.546532 0.110587 0.000181 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7234(3) 0.4101(2) -0.1677(2) 0.0395(6) Uani 1 1 d . . . . .
H27A H 0.620591 0.382050 -0.229511 0.059 Uiso 1 1 calc R U . . .
H27B H 0.804332 0.407780 -0.199676 0.059 Uiso 1 1 calc R U . . .
H27C H 0.732533 0.493081 -0.133088 0.059 Uiso 1 1 calc R U . . .
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
O7 S1 O8 118.46(9) . . ?
O7 S1 C20 105.95(9) . . ?
O7 S1 C21 107.81(9) . . ?
O8 S1 C20 108.35(9) . . ?
O8 S1 C21 109.73(9) . . ?
C21 S1 C20 105.79(9) . . ?
C4 O1 C16 117.34(15) . . ?
C5 O2 C17 115.56(16) . . ?
C12 O5 C18 117.32(15) . . ?
C13 O6 C19 117.67(16) . . ?
C2 C1 H1 106.4 . . ?
C2 C1 C15 114.71(16) . . ?
C2 C1 C20 113.92(16) . . ?
C15 C1 H1 106.4 . . ?
C15 C1 C20 108.32(15) . . ?
C20 C1 H1 106.4 . . ?
C3 C2 C1 118.89(16) . . ?
C7 C2 C1 122.22(17) . . ?
C7 C2 C3 118.73(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.29(17) . . ?
C4 C3 H3 119.4 . . ?
O1 C4 C3 124.87(17) . . ?
O1 C4 C5 115.34(16) . . ?
C3 C4 C5 119.79(18) . . ?
O2 C5 C4 115.59(17) . . ?
O2 C5 C6 125.26(17) . . ?
C6 C5 C4 119.15(17) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.79(18) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.19(18) . . ?
C2 C7 C8 123.38(17) . . ?
C6 C7 C8 116.37(17) . . ?
O3 C8 C7 121.25(18) . . ?
O3 C8 C9 116.40(18) . . ?
C7 C8 C9 121.83(16) . . ?
O4 C9 C8 113.23(17) . . ?
O4 C9 C10 120.72(19) . . ?
C10 C9 C8 125.72(17) . . ?
C11 C10 C9 115.20(17) . . ?
C15 C10 C9 125.69(18) . . ?
C15 C10 C11 119.12(17) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.54(18) . . ?
C12 C11 H11 119.2 . . ?
O5 C12 C11 125.39(18) . . ?
O5 C12 C13 115.33(16) . . ?
C11 C12 C13 119.28(18) . . ?
O6 C13 C12 115.38(17) . . ?
O6 C13 C14 125.39(18) . . ?
C14 C13 C12 119.23(17) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.00(18) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C1 123.85(17) . . ?
C14 C15 C1 117.19(16) . . ?
C14 C15 C10 118.82(18) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C20 H20A 108.5 . . ?
S1 C20 H20B 108.5 . . ?
C1 C20 S1 115.08(14) . . ?
C1 C20 H20A 108.5 . . ?
C1 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 S1 120.41(16) . . ?
C22 C21 C26 121.33(19) . . ?
C26 C21 S1 118.20(15) . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.29(19) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C27 120.8(2) . . ?
C25 C24 C23 118.74(19) . . ?
C25 C24 C27 120.4(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(2) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.11(19) . . ?
C25 C26 H26 120.4 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
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
S1 O7 1.4405(16) . ?
S1 O8 1.4411(15) . ?
S1 C20 1.784(2) . ?
S1 C21 1.765(2) . ?
O1 C4 1.357(2) . ?
O1 C16 1.429(2) . ?
O2 C5 1.362(2) . ?
O2 C17 1.438(2) . ?
O3 C8 1.213(2) . ?
O4 C9 1.215(2) . ?
O5 C12 1.368(2) . ?
O5 C18 1.425(2) . ?
O6 C13 1.350(2) . ?
O6 C19 1.432(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.516(3) . ?
C1 C15 1.523(3) . ?
C1 C20 1.538(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.411(3) . ?
C5 C6 1.378(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(3) . ?
C7 C8 1.477(3) . ?
C8 C9 1.554(3) . ?
C9 C10 1.478(3) . ?
C10 C11 1.411(3) . ?
C10 C15 1.399(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(3) . ?
C12 C13 1.415(3) . ?
C13 C14 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.387(3) . ?
C21 C26 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C24 C25 1.388(3) . ?
C24 C27 1.512(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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
S1 C21 C22 C23 176.53(16) . . . . ?
S1 C21 C26 C25 -177.37(16) . . . . ?
O1 C4 C5 O2 1.5(3) . . . . ?
O1 C4 C5 C6 -179.71(17) . . . . ?
O2 C5 C6 C7 179.96(18) . . . . ?
O3 C8 C9 O4 -25.1(3) . . . . ?
O3 C8 C9 C10 161.5(2) . . . . ?
O4 C9 C10 C11 -5.3(3) . . . . ?
O4 C9 C10 C15 174.2(2) . . . . ?
O5 C12 C13 O6 -0.3(3) . . . . ?
O5 C12 C13 C14 179.23(17) . . . . ?
O6 C13 C14 C15 179.51(18) . . . . ?
O7 S1 C20 C1 161.63(14) . . . . ?
O7 S1 C21 C22 -124.92(17) . . . . ?
O7 S1 C21 C26 52.18(18) . . . . ?
O8 S1 C20 C1 33.53(16) . . . . ?
O8 S1 C21 C22 5.4(2) . . . . ?
O8 S1 C21 C26 -177.51(15) . . . . ?
C1 C2 C3 C4 176.30(17) . . . . ?
C1 C2 C7 C6 -173.83(18) . . . . ?
C1 C2 C7 C8 3.2(3) . . . . ?
C2 C1 C15 C10 58.8(3) . . . . ?
C2 C1 C15 C14 -125.45(19) . . . . ?
C2 C1 C20 S1 61.99(19) . . . . ?
C2 C3 C4 O1 178.72(17) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C2 C7 C8 O3 -141.7(2) . . . . ?
C2 C7 C8 C9 46.8(3) . . . . ?
C3 C2 C7 C6 1.5(3) . . . . ?
C3 C2 C7 C8 178.59(17) . . . . ?
C3 C4 C5 O2 -177.79(17) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C5 C6 C7 C2 -2.6(3) . . . . ?
C5 C6 C7 C8 -179.86(18) . . . . ?
C6 C7 C8 O3 35.4(3) . . . . ?
C6 C7 C8 C9 -136.04(19) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C7 C8 C9 O4 146.8(2) . . . . ?
C7 C8 C9 C10 -26.7(3) . . . . ?
C8 C9 C10 C11 167.66(19) . . . . ?
C8 C9 C10 C15 -12.9(3) . . . . ?
C9 C10 C11 C12 -179.11(19) . . . . ?
C9 C10 C15 C1 -5.3(3) . . . . ?
C9 C10 C15 C14 179.01(19) . . . . ?
C10 C11 C12 O5 -179.85(18) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C10 C15 C1 174.15(18) . . . . ?
C11 C10 C15 C14 -1.5(3) . . . . ?
C11 C12 C13 O6 -179.75(18) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C1 -175.09(18) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C15 C1 C2 C3 119.98(19) . . . . ?
C15 C1 C2 C7 -64.7(2) . . . . ?
C15 C1 C20 S1 -169.08(12) . . . . ?
C15 C10 C11 C12 1.4(3) . . . . ?
C16 O1 C4 C3 12.5(3) . . . . ?
C16 O1 C4 C5 -166.72(17) . . . . ?
C17 O2 C5 C4 166.73(18) . . . . ?
C17 O2 C5 C6 -12.0(3) . . . . ?
C18 O5 C12 C11 -1.3(3) . . . . ?
C18 O5 C12 C13 179.32(19) . . . . ?
C19 O6 C13 C12 -173.62(17) . . . . ?
C19 O6 C13 C14 6.8(3) . . . . ?
C20 S1 C21 C22 122.08(17) . . . . ?
C20 S1 C21 C26 -60.82(18) . . . . ?
C20 C1 C2 C3 -114.40(19) . . . . ?
C20 C1 C2 C7 61.0(2) . . . . ?
C20 C1 C15 C10 -69.7(2) . . . . ?
C20 C1 C15 C14 106.06(19) . . . . ?
C21 S1 C20 C1 -84.08(15) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C22 C23 C24 C27 -179.5(2) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
C27 C24 C25 C26 178.7(2) . . . . ?
