#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:23:51 +0200 (Fri 05 de May de 2023) $
#$Revision: 283476 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/91/7159185.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_7159185
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 O9 S'
_chemical_formula_sum            'C27 H26 O9 S'
_chemical_formula_weight         526.54
_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     dual
_audit_creation_date             2020-11-16
_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                104.302(2)
_cell_angle_beta                 90.430(2)
_cell_angle_gamma                112.768(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0321(3)
_cell_length_b                   11.3249(4)
_cell_length_c                   13.4010(3)
_cell_measurement_reflns_used    8323
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9160
_cell_measurement_theta_min      2.0170
_cell_volume                     1216.59(7)
_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 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  51.00   0.50   42.70    --   10.60  45.00  45.00  150
  2  ω    -41.00 -16.00   0.50   42.70    --   10.60 -45.00-104.00   50
  3  ω     -8.00  17.00   0.50   42.70    --  -10.90  45.00  45.00   50
  4  ω    -39.00 -14.00   0.50   42.70    --  -10.90 -45.00-104.00   50
  5  ω      5.00  43.00   0.50   42.70    --   10.60  77.00-180.00   76
  6  ω    -19.00  34.00   0.50   42.70    --   10.60  57.00 120.00  106
  7  ω     38.00 100.00   0.50   42.70    --   10.60  57.00 120.00  124
  8  ω     -5.00  96.00   0.50   42.70    --   10.60  82.00-120.00  202
  9  ω    -15.00 100.00   0.50   42.70    --   10.60  77.00   0.00  230
 10  ω    -32.00  -6.00   0.50   42.70    --   10.60 -82.00-180.00   52
 11  ω     -1.00  25.00   0.50   42.70    --   10.60 -82.00-180.00   52
 12  ω     12.00  38.00   0.50   42.70    --   10.60  77.00 -30.00   52
 13  ω   -100.00  20.00   0.50   42.70    --  -10.90 -57.00 150.00  240
;
_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      0.0511638000
_diffrn_orient_matrix_UB_12      -0.0338140000
_diffrn_orient_matrix_UB_13      0.0021076000
_diffrn_orient_matrix_UB_21      0.0352767000
_diffrn_orient_matrix_UB_22      0.0193516000
_diffrn_orient_matrix_UB_23      -0.0436107000
_diffrn_orient_matrix_UB_31      0.0590695000
_diffrn_orient_matrix_UB_32      0.0588386000
_diffrn_orient_matrix_UB_33      0.0334271000
_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  0.0465
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13326
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        24.498
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_min         2.026
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20844
_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    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0442
_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)+(0.0673P)²+0.6603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3388
_reflns_number_total             3863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00149k2.cif
_cod_data_source_block           k10911-myc-b
_cod_depositor_comments
'Adding full bibliography for 7159184--7159192.cif.'
_cod_database_code               7159185
_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 92.55
_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. Restrained distances
 C2-C1
 1.1 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C11(H11), C14(H14), C20(H20), C21(H21), C23(H23), C24(H24)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 6.304
_oxdiff_exptl_absorpt_empirical_full_min 0.481
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 0.67239(7) 0.04202(5) 0.14892(4) 0.02528(18) Uani 1 1 d . . . . .
O1 O 0.47742(19) 0.41509(17) 0.08789(13) 0.0375(4) Uani 1 1 d . . . . .
O2 O 0.3651(2) 0.3373(2) 0.24956(14) 0.0456(5) Uani 1 1 d . . . . .
O3 O 0.5681(2) 0.32486(18) 0.59622(12) 0.0392(4) Uani 1 1 d . . . . .
O4 O 0.8514(2) 0.32185(16) 0.57767(12) 0.0358(4) Uani 1 1 d . . . . .
O5 O 0.61669(19) -0.05872(15) 0.05110(11) 0.0304(4) Uani 1 1 d . . . . .
O6 O 0.80868(19) 0.05014(15) 0.21074(12) 0.0322(4) Uani 1 1 d . . . . .
O7 O 0.12975(19) -0.02418(17) 0.40036(12) 0.0356(4) Uani 1 1 d . . . . .
O8 O 1.22750(17) 0.69458(15) 0.10202(12) 0.0288(4) Uani 1 1 d . . . . .
O9 O 1.01041(18) 0.76499(14) 0.04164(12) 0.0284(4) Uani 1 1 d . . . . .
C1 C 0.5768(3) 0.4185(2) 0.15124(17) 0.0260(5) Uani 1 1 d D . . . .
C2 C 0.5071(3) 0.3599(2) 0.24286(17) 0.0289(5) Uani 1 1 d D . . . .
C3 C 0.6065(3) 0.3455(2) 0.32455(16) 0.0263(5) Uani 1 1 d . . . . .
C4 C 0.5421(3) 0.3425(2) 0.41972(17) 0.0295(5) Uani 1 1 d . . . . .
H4 H 0.442386 0.347720 0.427140 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6237(3) 0.3318(2) 0.50208(17) 0.0307(5) Uani 1 1 d . . . . .
C6 C 0.7757(3) 0.3262(2) 0.49161(17) 0.0291(5) Uani 1 1 d . . . . .
C7 C 0.8362(3) 0.3237(2) 0.39678(17) 0.0271(5) Uani 1 1 d . . . . .
H7 H 0.934843 0.316392 0.389163 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7524(3) 0.3320(2) 0.31195(16) 0.0251(5) Uani 1 1 d . . . . .
C9 C 0.8251(3) 0.3214(2) 0.20991(16) 0.0249(5) Uani 1 1 d . . . . .
H9 H 0.926380 0.311925 0.222721 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8691(3) 0.4461(2) 0.17308(15) 0.0240(5) Uani 1 1 d . . . . .
C11 C 1.0295(3) 0.5155(2) 0.16018(16) 0.0249(5) Uani 1 1 d . . . . .
H11 H 1.108062 0.489107 0.180159 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0750(3) 0.6231(2) 0.11823(16) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.9554(3) 0.6625(2) 0.08643(16) 0.0241(5) Uani 1 1 d . . . . .
C14 C 0.7969(3) 0.5950(2) 0.10021(16) 0.0247(5) Uani 1 1 d . . . . .
H14 H 0.718004 0.620667 0.079635 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7520(3) 0.4876(2) 0.14496(16) 0.0249(5) Uani 1 1 d . . . . .
C16 C 0.4041(3) 0.3073(3) 0.6031(2) 0.0413(6) Uani 1 1 d . . . . .
H16A H 0.335548 0.230600 0.549596 0.062 Uiso 1 1 calc R U . . .
H16B H 0.391159 0.384657 0.594687 0.062 Uiso 1 1 calc R U . . .
H16C H 0.375041 0.294847 0.669662 0.062 Uiso 1 1 calc R U . . .
C17 C 1.0071(3) 0.3176(2) 0.57082(18) 0.0341(6) Uani 1 1 d . . . . .
H17A H 0.997933 0.238047 0.519990 0.051 Uiso 1 1 calc R U . . .
H17B H 1.049062 0.318143 0.637017 0.051 Uiso 1 1 calc R U . . .
H17C H 1.078882 0.393923 0.550856 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7200(3) 0.1985(2) 0.12102(16) 0.0245(5) Uani 1 1 d . . . . .
H18A H 0.776316 0.199223 0.059698 0.029 Uiso 1 1 calc R U . . .
H18B H 0.619787 0.206306 0.104985 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5088(3) 0.0197(2) 0.22309(16) 0.0252(5) Uani 1 1 d . . . . .
C20 C 0.3668(3) 0.0182(2) 0.18145(17) 0.0292(5) Uani 1 1 d . . . . .
H20 H 0.358995 0.026877 0.114622 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2371(3) 0.0038(2) 0.23815(17) 0.0294(5) Uani 1 1 d . . . . .
H21 H 0.143221 0.005470 0.210802 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2489(3) -0.0130(2) 0.33674(16) 0.0277(5) Uani 1 1 d . . . . .
C23 C 0.3880(3) -0.0175(2) 0.37659(18) 0.0326(5) Uani 1 1 d . . . . .
H23 H 0.392569 -0.033251 0.441192 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5200(3) 0.0013(2) 0.32153(17) 0.0296(5) Uani 1 1 d . . . . .
H24 H 0.614684 0.001647 0.349603 0.035 Uiso 1 1 calc R U . . .
C25 C -0.0168(3) -0.0238(3) 0.3591(2) 0.0402(6) Uani 1 1 d . . . . .
H25A H -0.065642 -0.099028 0.299820 0.060 Uiso 1 1 calc R U . . .
H25B H 0.007040 0.056690 0.338887 0.060 Uiso 1 1 calc R U . . .
H25C H -0.089984 -0.028741 0.411039 0.060 Uiso 1 1 calc R U . . .
C26 C 1.3540(3) 0.6647(2) 0.13987(19) 0.0318(5) Uani 1 1 d . . . . .
H26A H 1.336667 0.574520 0.105528 0.048 Uiso 1 1 calc R U . . .
H26B H 1.353685 0.675423 0.213203 0.048 Uiso 1 1 calc R U . . .
H26C H 1.456321 0.723986 0.126258 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8931(3) 0.8030(2) 0.0024(2) 0.0377(6) Uani 1 1 d . . . . .
H27A H 0.813799 0.727365 -0.046906 0.057 Uiso 1 1 calc R U . . .
H27B H 0.945495 0.871997 -0.030759 0.057 Uiso 1 1 calc R U . . .
H27C H 0.841076 0.835062 0.058602 0.057 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 C18 106.70(9) . . ?
O5 S1 C19 108.03(10) . . ?
O6 S1 O5 117.88(9) . . ?
O6 S1 C18 108.82(10) . . ?
O6 S1 C19 108.82(10) . . ?
C19 S1 C18 105.96(10) . . ?
C5 O3 C16 116.53(19) . . ?
C6 O4 C17 117.59(18) . . ?
C22 O7 C25 116.61(17) . . ?
C12 O8 C26 117.30(16) . . ?
C13 O9 C27 117.30(17) . . ?
O1 C1 C2 115.48(19) . . ?
O1 C1 C15 120.37(19) . . ?
C15 C1 C2 123.82(18) . . ?
O2 C2 C1 114.97(19) . . ?
O2 C2 C3 120.6(2) . . ?
C3 C2 C1 124.13(19) . . ?
C4 C3 C2 115.8(2) . . ?
C8 C3 C2 124.9(2) . . ?
C8 C3 C4 119.3(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
O3 C5 C4 125.1(2) . . ?
O3 C5 C6 115.5(2) . . ?
C4 C5 C6 119.4(2) . . ?
O4 C6 C5 115.7(2) . . ?
O4 C6 C7 125.0(2) . . ?
C7 C6 C5 119.3(2) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C7 118.8(2) . . ?
C3 C8 C9 123.66(19) . . ?
C7 C8 C9 117.47(19) . . ?
C8 C9 H9 106.6 . . ?
C8 C9 C10 112.83(17) . . ?
C8 C9 C18 114.41(18) . . ?
C10 C9 H9 106.6 . . ?
C10 C9 C18 109.25(16) . . ?
C18 C9 H9 106.6 . . ?
C11 C10 C9 118.87(18) . . ?
C11 C10 C15 119.05(19) . . ?
C15 C10 C9 121.92(19) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.56(19) . . ?
C12 C11 H11 119.2 . . ?
O8 C12 C11 125.19(19) . . ?
O8 C12 C13 115.40(18) . . ?
C11 C12 C13 119.39(19) . . ?
O9 C13 C12 115.16(18) . . ?
O9 C13 C14 125.66(19) . . ?
C14 C13 C12 119.16(19) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.12(19) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C1 123.90(19) . . ?
C10 C15 C14 119.7(2) . . ?
C14 C15 C1 116.25(18) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 108.6 . . ?
S1 C18 H18B 108.6 . . ?
C9 C18 S1 114.55(14) . . ?
C9 C18 H18A 108.6 . . ?
C9 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 S1 118.98(17) . . ?
C20 C19 C24 120.3(2) . . ?
C24 C19 S1 120.75(17) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
O7 C22 C21 123.7(2) . . ?
O7 C22 C23 115.93(19) . . ?
C23 C22 C21 120.3(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 120.6 . . ?
C23 C24 C19 118.8(2) . . ?
C23 C24 H24 120.6 . . ?
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 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 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 O5 1.4422(16) . ?
S1 O6 1.4386(16) . ?
S1 C18 1.790(2) . ?
S1 C19 1.758(2) . ?
O1 C1 1.214(3) . ?
O2 C2 1.215(3) . ?
O3 C5 1.371(3) . ?
O3 C16 1.423(3) . ?
O4 C6 1.357(3) . ?
O4 C17 1.428(3) . ?
O7 C22 1.365(3) . ?
O7 C25 1.433(3) . ?
O8 C12 1.352(3) . ?
O8 C26 1.433(3) . ?
O9 C13 1.363(2) . ?
O9 C27 1.428(3) . ?
C1 C2 1.560(3) . ?
C1 C15 1.484(3) . ?
C2 C3 1.489(3) . ?
C3 C4 1.408(3) . ?
C3 C8 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 C6 1.405(3) . ?
C6 C7 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.403(3) . ?
C8 C9 1.519(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.519(3) . ?
C9 C18 1.549(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.396(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(3) . ?
C12 C13 1.417(3) . ?
C13 C14 1.377(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.409(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.387(3) . ?
C19 C24 1.394(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(3) . ?
C22 C23 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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 C19 C20 C21 -178.54(17) . . . . ?
S1 C19 C24 C23 -179.25(17) . . . . ?
O1 C1 C2 O2 -11.3(3) . . . . ?
O1 C1 C2 C3 175.5(2) . . . . ?
O1 C1 C15 C10 -146.1(2) . . . . ?
O1 C1 C15 C14 28.9(3) . . . . ?
O2 C2 C3 C4 -17.3(3) . . . . ?
O2 C2 C3 C8 161.0(2) . . . . ?
O3 C5 C6 O4 -3.4(3) . . . . ?
O3 C5 C6 C7 175.78(19) . . . . ?
O4 C6 C7 C8 -178.3(2) . . . . ?
O5 S1 C18 C9 -163.92(15) . . . . ?
O5 S1 C19 C20 -55.23(19) . . . . ?
O5 S1 C19 C24 123.62(18) . . . . ?
O6 S1 C18 C9 -35.74(18) . . . . ?
O6 S1 C19 C20 175.68(16) . . . . ?
O6 S1 C19 C24 -5.5(2) . . . . ?
O7 C22 C23 C24 -175.9(2) . . . . ?
O8 C12 C13 O9 1.5(3) . . . . ?
O8 C12 C13 C14 -179.96(18) . . . . ?
O9 C13 C14 C15 178.18(19) . . . . ?
C1 C2 C3 C4 155.6(2) . . . . ?
C1 C2 C3 C8 -26.1(3) . . . . ?
C2 C1 C15 C10 40.7(3) . . . . ?
C2 C1 C15 C14 -144.3(2) . . . . ?
C2 C3 C4 C5 -178.9(2) . . . . ?
C2 C3 C8 C7 177.92(19) . . . . ?
C2 C3 C8 C9 -3.9(3) . . . . ?
C3 C4 C5 O3 -178.3(2) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C3 C8 C9 C10 63.8(3) . . . . ?
C3 C8 C9 C18 -61.9(3) . . . . ?
C4 C3 C8 C7 -3.9(3) . . . . ?
C4 C3 C8 C9 174.29(19) . . . . ?
C4 C5 C6 O4 177.10(19) . . . . ?
C4 C5 C6 C7 -3.7(3) . . . . ?
C5 C6 C7 C8 2.5(3) . . . . ?
C6 C7 C8 C3 1.3(3) . . . . ?
C6 C7 C8 C9 -177.00(19) . . . . ?
C7 C8 C9 C10 -118.0(2) . . . . ?
C7 C8 C9 C18 116.3(2) . . . . ?
C8 C3 C4 C5 2.7(3) . . . . ?
C8 C9 C10 C11 119.5(2) . . . . ?
C8 C9 C10 C15 -65.0(3) . . . . ?
C8 C9 C18 S1 -57.5(2) . . . . ?
C9 C10 C11 C12 174.28(19) . . . . ?
C9 C10 C15 C1 2.1(3) . . . . ?
C9 C10 C15 C14 -172.78(19) . . . . ?
C10 C9 C18 S1 174.96(14) . . . . ?
C10 C11 C12 O8 -179.16(19) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C11 C10 C15 C1 177.49(19) . . . . ?
C11 C10 C15 C14 2.6(3) . . . . ?
C11 C12 C13 O9 -176.98(18) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C1 -177.17(19) . . . . ?
C13 C14 C15 C10 -1.9(3) . . . . ?
C15 C1 C2 O2 162.3(2) . . . . ?
C15 C1 C2 C3 -11.0(3) . . . . ?
C15 C10 C11 C12 -1.3(3) . . . . ?
C16 O3 C5 C4 9.9(3) . . . . ?
C16 O3 C5 C6 -169.5(2) . . . . ?
C17 O4 C6 C5 -179.28(19) . . . . ?
C17 O4 C6 C7 1.6(3) . . . . ?
C18 S1 C19 C20 58.82(19) . . . . ?
C18 S1 C19 C24 -122.33(18) . . . . ?
C18 C9 C10 C11 -112.0(2) . . . . ?
C18 C9 C10 C15 63.4(3) . . . . ?
C19 S1 C18 C9 81.12(17) . . . . ?
C19 C20 C21 C22 -1.9(3) . . . . ?
C20 C19 C24 C23 -0.4(3) . . . . ?
C20 C21 C22 O7 178.0(2) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C24 3.2(3) . . . . ?
C22 C23 C24 C19 -2.5(3) . . . . ?
C24 C19 C20 C21 2.6(3) . . . . ?
C25 O7 C22 C21 2.7(3) . . . . ?
C25 O7 C22 C23 -178.2(2) . . . . ?
C26 O8 C12 C11 -6.1(3) . . . . ?
C26 O8 C12 C13 175.52(18) . . . . ?
C27 O9 C13 C12 176.21(19) . . . . ?
C27 O9 C13 C14 -2.2(3) . . . . ?
