#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:23:51 +0200 (Fri 05 de May de 2023) $
#$Revision: 283476 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/91/7159186.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_7159186
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         'C26 H22 O8 S'
_chemical_formula_sum            'C26 H22 O8 S'
_chemical_formula_weight         494.49
_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     dual
_audit_creation_date             2020-11-30
_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                97.310(2)
_cell_angle_beta                 90.418(2)
_cell_angle_gamma                109.486(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8698(2)
_cell_length_b                   8.0910(2)
_cell_length_c                   18.4031(4)
_cell_measurement_reflns_used    24881
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9840
_cell_measurement_theta_min      2.2280
_cell_volume                     1094.16(5)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_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    3.76    --   10.60  82.00 120.00  234
  2  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00-180.00  234
  3  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00 -60.00  234
  4  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00  90.00  234
  5  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00   0.00  234
  6  ω    -79.00  36.00   0.50    3.76    --   10.60 -77.00 -90.00  230
  7  ω    -17.00 100.00   0.50    3.76    --   10.60  82.00-120.00  234
  8  ω    -27.00 100.00   0.50    3.76    --   10.60  38.00-180.00  254
  9  ω    -79.00  41.00   0.50    3.76    --   10.60 -57.00  90.00  240
 10  ω    -15.00 100.00   0.50    3.76    --   10.60  77.00  60.00  230
 11  ω    -15.00 100.00   0.50    3.76    --   10.60  77.00 -30.00  230
 12  ω   -100.00  20.00   0.50    3.76    --  -10.90 -57.00 120.00  240
 13  ω    -79.00  38.00   0.50    3.76    --   10.60 -82.00-150.00  234
 14  ω    -79.00  37.00   0.50    3.76    --   10.60 -79.00  17.88  232
 15  ω    -79.00  36.00   0.50    3.76    --   10.60 -77.00  60.00  230
 16  ω    -79.00  37.00   0.50    3.76    --   10.60 -78.00 163.95  232
 17  ω    -79.00  38.00   0.50    3.76    --   10.60 -82.00  90.00  234
 18  ω    -79.00  38.00   0.50    3.76    --   10.60 -82.00 -30.00  234
 19  ω    -79.00  27.00   0.50    3.76    --   10.60 -82.00   0.00  212
 20  ω    -38.00  79.00   0.50    3.76    --  -10.90  82.00-120.00  234
;
_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      0.0549200000
_diffrn_orient_matrix_UB_12      -0.0491226000
_diffrn_orient_matrix_UB_13      0.0090755000
_diffrn_orient_matrix_UB_21      0.0077075000
_diffrn_orient_matrix_UB_22      0.0396431000
_diffrn_orient_matrix_UB_23      0.0370874000
_diffrn_orient_matrix_UB_31      -0.0780433000
_diffrn_orient_matrix_UB_32      -0.0694960000
_diffrn_orient_matrix_UB_33      0.0075100000
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.029
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37799
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+0.7909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4045
_reflns_number_total             4630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00149k2.cif
_cod_data_source_block           k10911-myc-d
_cod_depositor_comments
'Adding full bibliography for 7159184--7159192.cif.'
_cod_database_code               7159186
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.69
_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:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C12(H12), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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 2.579
_oxdiff_exptl_absorpt_empirical_full_min 0.558
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 0.07616(5) 0.54497(5) 0.28345(2) 0.01898(12) Uani 1 1 d . . . . .
O1 O 0.48992(18) 0.22500(15) 0.26052(6) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.56217(17) 0.29225(15) 0.40250(6) 0.0232(3) Uani 1 1 d . . . . .
O3 O 0.90368(18) 0.83635(17) 0.58397(6) 0.0263(3) Uani 1 1 d . . . . .
O4 O 0.80816(17) 1.06399(16) 0.55612(6) 0.0244(3) Uani 1 1 d . . . . .
O5 O -0.08626(16) 0.49059(18) 0.32279(7) 0.0274(3) Uani 1 1 d . . . . .
O6 O 0.11152(17) 0.69579(16) 0.24487(7) 0.0264(3) Uani 1 1 d . . . . .
O7 O 0.6184(2) 0.86866(16) 0.08748(7) 0.0295(3) Uani 1 1 d . . . . .
O8 O 0.6965(2) 0.58929(16) 0.05072(7) 0.0300(3) Uani 1 1 d . . . . .
C1 C 0.5317(2) 0.3790(2) 0.28713(9) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.5720(2) 0.4190(2) 0.37205(9) 0.0162(3) Uani 1 1 d . . . . .
C3 C 0.6323(2) 0.6007(2) 0.41392(8) 0.0164(3) Uani 1 1 d . . . . .
C4 C 0.7462(2) 0.6233(2) 0.47670(9) 0.0189(3) Uani 1 1 d . . . . .
H4 H 0.785721 0.532911 0.487976 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7958(2) 0.7830(2) 0.52009(8) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.8881(3) 1.0036(2) 0.61357(9) 0.0260(4) Uani 1 1 d . . . . .
H6A H 1.006146 1.088561 0.629548 0.031 Uiso 1 1 calc R U . . .
H6B H 0.812558 0.989841 0.655348 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7399(2) 0.9195(2) 0.50369(8) 0.0181(3) Uani 1 1 d . . . . .
C8 C 0.6316(2) 0.9029(2) 0.44261(8) 0.0170(3) Uani 1 1 d . . . . .
H8 H 0.596781 0.996365 0.431603 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5754(2) 0.7385(2) 0.39720(8) 0.0152(3) Uani 1 1 d . . . . .
C10 C 0.4423(2) 0.7155(2) 0.33334(8) 0.0160(3) Uani 1 1 d . . . . .
H10 H 0.425815 0.830225 0.333124 0.019 Uiso 1 1 calc R U . . .
C11 C 0.5148(2) 0.6730(2) 0.25973(8) 0.0164(3) Uani 1 1 d . . . . .
C12 C 0.5340(2) 0.7921(2) 0.20924(9) 0.0192(3) Uani 1 1 d . . . . .
H12 H 0.505852 0.894469 0.222230 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5944(2) 0.7603(2) 0.14008(9) 0.0215(4) Uani 1 1 d . . . . .
C14 C 0.6367(2) 0.6055(2) 0.12004(9) 0.0214(4) Uani 1 1 d . . . . .
C15 C 0.6169(2) 0.4873(2) 0.16919(9) 0.0193(3) Uani 1 1 d . . . . .
H15 H 0.643480 0.384243 0.155709 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5569(2) 0.5197(2) 0.23985(8) 0.0167(3) Uani 1 1 d . . . . .
C17 C 0.2581(2) 0.5848(2) 0.34983(8) 0.0175(3) Uani 1 1 d . . . . .
H17A H 0.223504 0.629099 0.396856 0.021 Uiso 1 1 calc R U . . .
H17B H 0.273034 0.472420 0.354757 0.021 Uiso 1 1 calc R U . . .
C18 C 0.0787(2) 0.3605(2) 0.22176(9) 0.0189(3) Uani 1 1 d . . . . .
C19 C 0.1582(2) 0.3842(2) 0.15523(9) 0.0234(4) Uani 1 1 d . . . . .
H19 H 0.206532 0.497007 0.141888 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1649(2) 0.2378(2) 0.10874(9) 0.0258(4) Uani 1 1 d . . . . .
H20 H 0.215976 0.252766 0.063589 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0963(2) 0.0691(2) 0.12868(9) 0.0242(4) Uani 1 1 d . . . . .
C22 C 0.0168(3) 0.0481(2) 0.19611(10) 0.0250(4) Uani 1 1 d . . . . .
H22 H -0.029377 -0.064296 0.210002 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0060(2) 0.1925(2) 0.24239(9) 0.0224(4) Uani 1 1 d . . . . .
H23 H -0.049169 0.177540 0.286743 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1044(3) -0.0901(3) 0.07854(11) 0.0355(5) Uani 1 1 d . . . . .
H24A H 0.152831 -0.159559 0.105648 0.053 Uiso 1 1 calc R U . . .
H24B H 0.180504 -0.051789 0.039080 0.053 Uiso 1 1 calc R U . . .
H24C H -0.014866 -0.160298 0.058937 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5997(3) 1.0369(2) 0.10862(10) 0.0302(4) Uani 1 1 d . . . . .
H25A H 0.480613 1.020772 0.125248 0.045 Uiso 1 1 calc R U . . .
H25B H 0.618362 1.101275 0.067338 0.045 Uiso 1 1 calc R U . . .
H25C H 0.687444 1.102020 0.147534 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7367(4) 0.4331(3) 0.02678(11) 0.0392(5) Uani 1 1 d . . . . .
H26A H 0.820010 0.418960 0.061820 0.059 Uiso 1 1 calc R U . . .
H26B H 0.789668 0.442299 -0.020008 0.059 Uiso 1 1 calc R U . . .
H26C H 0.627595 0.332620 0.022355 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
O5 S1 C17 105.68(7) . . ?
O5 S1 C18 107.47(8) . . ?
O6 S1 O5 119.08(8) . . ?
O6 S1 C17 109.12(8) . . ?
O6 S1 C18 109.26(8) . . ?
C18 S1 C17 105.38(8) . . ?
C5 O3 C6 105.20(12) . . ?
C7 O4 C6 105.39(12) . . ?
C13 O7 C25 116.68(13) . . ?
C14 O8 C26 116.95(13) . . ?
O1 C1 C2 116.07(14) . . ?
O1 C1 C16 120.75(14) . . ?
C16 C1 C2 122.99(13) . . ?
O2 C2 C1 115.58(14) . . ?
O2 C2 C3 120.58(14) . . ?
C3 C2 C1 123.69(13) . . ?
C4 C3 C2 114.53(14) . . ?
C9 C3 C2 124.63(14) . . ?
C9 C3 C4 120.73(15) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.31(15) . . ?
C5 C4 H4 121.3 . . ?
O3 C5 C7 109.75(14) . . ?
C4 C5 O3 128.15(15) . . ?
C4 C5 C7 122.10(15) . . ?
O3 C6 O4 107.29(13) . . ?
O3 C6 H6A 110.3 . . ?
O3 C6 H6B 110.3 . . ?
O4 C6 H6A 110.3 . . ?
O4 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
O4 C7 C5 110.12(14) . . ?
O4 C7 C8 127.79(15) . . ?
C8 C7 C5 122.09(15) . . ?
C7 C8 H8 121.4 . . ?
C7 C8 C9 117.28(14) . . ?
C9 C8 H8 121.4 . . ?
C3 C9 C8 120.48(14) . . ?
C3 C9 C10 122.35(14) . . ?
C8 C9 C10 117.05(14) . . ?
C9 C10 H10 106.4 . . ?
C9 C10 C17 108.37(12) . . ?
C11 C10 C9 112.59(13) . . ?
C11 C10 H10 106.4 . . ?
C11 C10 C17 115.96(13) . . ?
C17 C10 H10 106.4 . . ?
C12 C11 C10 117.52(14) . . ?
C16 C11 C10 123.26(14) . . ?
C16 C11 C12 119.18(14) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.03(15) . . ?
C13 C12 H12 119.5 . . ?
O7 C13 C12 125.29(15) . . ?
O7 C13 C14 114.96(14) . . ?
C12 C13 C14 119.75(15) . . ?
O8 C14 C13 114.48(14) . . ?
O8 C14 C15 125.99(15) . . ?
C15 C14 C13 119.52(15) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.98(15) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C1 123.93(14) . . ?
C11 C16 C15 119.52(14) . . ?
C15 C16 C1 116.43(14) . . ?
S1 C17 H17A 108.2 . . ?
S1 C17 H17B 108.2 . . ?
C10 C17 S1 116.27(11) . . ?
C10 C17 H17A 108.2 . . ?
C10 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 S1 120.18(13) . . ?
C19 C18 C23 120.97(16) . . ?
C23 C18 S1 118.81(13) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.23(17) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.90(16) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 118.93(16) . . ?
C20 C21 C24 121.05(17) . . ?
C22 C21 C24 120.01(17) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.79(16) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 120.4 . . ?
C22 C23 C18 119.15(16) . . ?
C22 C23 H23 120.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 O5 1.4391(13) . ?
S1 O6 1.4378(13) . ?
S1 C17 1.7923(16) . ?
S1 C18 1.7625(17) . ?
O1 C1 1.212(2) . ?
O2 C2 1.2102(19) . ?
O3 C5 1.3789(19) . ?
O3 C6 1.438(2) . ?
O4 C6 1.442(2) . ?
O4 C7 1.3683(19) . ?
O7 C13 1.360(2) . ?
O7 C25 1.423(2) . ?
O8 C14 1.3687(19) . ?
O8 C26 1.420(2) . ?
C1 C2 1.563(2) . ?
C1 C16 1.482(2) . ?
C2 C3 1.490(2) . ?
C3 C4 1.412(2) . ?
C3 C9 1.399(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(2) . ?
C5 C7 1.383(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.371(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.408(2) . ?
C9 C10 1.519(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.517(2) . ?
C10 C17 1.542(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.394(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(2) . ?
C13 C14 1.406(2) . ?
C14 C15 1.371(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.410(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.385(2) . ?
C18 C23 1.391(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 C22 1.398(3) . ?
C21 C24 1.506(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(2) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
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 C18 C19 C20 177.54(13) . . . . ?
S1 C18 C23 C22 -176.31(13) . . . . ?
O1 C1 C2 O2 1.9(2) . . . . ?
O1 C1 C2 C3 177.47(15) . . . . ?
O1 C1 C16 C11 146.10(17) . . . . ?
O1 C1 C16 C15 -29.9(2) . . . . ?
O2 C2 C3 C4 26.6(2) . . . . ?
O2 C2 C3 C9 -149.53(16) . . . . ?
O3 C5 C7 O4 -0.36(19) . . . . ?
O3 C5 C7 C8 179.60(15) . . . . ?
O4 C7 C8 C9 -178.78(15) . . . . ?
O5 S1 C17 C10 -154.85(11) . . . . ?
O5 S1 C18 C19 148.22(14) . . . . ?
O5 S1 C18 C23 -34.21(15) . . . . ?
O6 S1 C17 C10 -25.68(14) . . . . ?
O6 S1 C18 C19 17.70(16) . . . . ?
O6 S1 C18 C23 -164.73(13) . . . . ?
O7 C13 C14 O8 0.4(2) . . . . ?
O7 C13 C14 C15 -179.94(16) . . . . ?
O8 C14 C15 C16 178.84(17) . . . . ?
C1 C2 C3 C4 -148.75(15) . . . . ?
C1 C2 C3 C9 35.1(2) . . . . ?
C2 C1 C16 C11 -39.2(2) . . . . ?
C2 C1 C16 C15 144.86(15) . . . . ?
C2 C3 C4 C5 -175.59(14) . . . . ?
C2 C3 C9 C8 176.22(14) . . . . ?
C2 C3 C9 C10 0.4(2) . . . . ?
C3 C4 C5 O3 179.43(16) . . . . ?
C3 C4 C5 C7 -0.7(2) . . . . ?
C3 C9 C10 C11 -63.2(2) . . . . ?
C3 C9 C10 C17 66.41(19) . . . . ?
C4 C3 C9 C8 0.3(2) . . . . ?
C4 C3 C9 C10 -175.52(14) . . . . ?
C4 C5 C7 O4 179.79(15) . . . . ?
C4 C5 C7 C8 -0.3(3) . . . . ?
C5 O3 C6 O4 -14.68(18) . . . . ?
C5 C7 C8 C9 1.3(2) . . . . ?
C6 O3 C5 C4 -170.73(17) . . . . ?
C6 O3 C5 C7 9.43(18) . . . . ?
C6 O4 C7 C5 -8.86(18) . . . . ?
C6 O4 C7 C8 171.18(17) . . . . ?
C7 O4 C6 O3 14.51(18) . . . . ?
C7 C8 C9 C3 -1.3(2) . . . . ?
C7 C8 C9 C10 174.77(14) . . . . ?
C8 C9 C10 C11 120.79(15) . . . . ?
C8 C9 C10 C17 -109.59(15) . . . . ?
C9 C3 C4 C5 0.7(2) . . . . ?
C9 C10 C11 C12 -118.92(16) . . . . ?
C9 C10 C11 C16 63.1(2) . . . . ?
C9 C10 C17 S1 177.21(10) . . . . ?
C10 C11 C12 C13 -178.15(15) . . . . ?
C10 C11 C16 C1 1.7(2) . . . . ?
C10 C11 C16 C15 177.51(15) . . . . ?
C11 C10 C17 S1 -55.07(17) . . . . ?
C11 C12 C13 O7 -179.60(16) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C11 C16 C1 -176.27(15) . . . . ?
C12 C11 C16 C15 -0.4(2) . . . . ?
C12 C13 C14 O8 -179.41(16) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C1 177.03(15) . . . . ?
C14 C15 C16 C11 0.9(3) . . . . ?
C16 C1 C2 O2 -173.02(14) . . . . ?
C16 C1 C2 C3 2.5(2) . . . . ?
C16 C11 C12 C13 -0.1(2) . . . . ?
C17 S1 C18 C19 -99.43(15) . . . . ?
C17 S1 C18 C23 78.14(15) . . . . ?
C17 C10 C11 C12 115.48(16) . . . . ?
C17 C10 C11 C16 -62.5(2) . . . . ?
C18 S1 C17 C10 91.54(13) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C19 C18 C23 C22 1.2(3) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C19 C20 C21 C24 -179.61(17) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C18 -1.3(3) . . . . ?
C23 C18 C19 C20 0.0(3) . . . . ?
C24 C21 C22 C23 -179.11(17) . . . . ?
C25 O7 C13 C12 7.7(3) . . . . ?
C25 O7 C13 C14 -172.15(17) . . . . ?
C26 O8 C14 C13 -178.38(18) . . . . ?
C26 O8 C14 C15 2.0(3) . . . . ?
