#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:23:51 +0300 (Fri, 05 May 2023) $
#$Revision: 283476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159191.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_7159191
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     dual
_audit_creation_date             2020-09-13
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                114.802(2)
_cell_angle_beta                 99.369(2)
_cell_angle_gamma                91.662(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4581(2)
_cell_length_b                   12.4673(3)
_cell_length_c                   13.9001(3)
_cell_measurement_reflns_used    18628
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9880
_cell_measurement_theta_min      2.4480
_cell_volume                     1305.05(6)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00 100.00   0.50    9.21    --   10.60  57.00   0.00  240
  2  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00 -90.00  234
  3  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00  90.00  234
  4  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00   0.00  234
  5  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00-150.00  234
  6  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00  60.00  234
  7  ω    -79.00  37.00   0.50    9.21    --   10.60 -80.00 134.87  232
  8  ω    -79.00  37.00   0.50    9.21    --   10.60 -79.00  43.16  232
  9  ω    -17.00 100.00   0.50    9.21    --   10.60  82.00-180.00  234
 10  ω    -67.00  40.00   0.50    9.21    --   10.60 -57.00  60.00  214
 11  ω    -67.00 -23.00   0.50    9.21    --   10.60 -77.00-180.00   88
 12  ω     -7.00  36.00   0.50    9.21    --   10.60 -77.00-180.00   86
 13  ω    -12.00  13.00   0.50    9.21    --  -10.90 -82.00-180.00   50
 14  ω    -77.00 -51.00   0.50    9.21    --  -10.90 -38.00  60.00   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      -0.0683198000
_diffrn_orient_matrix_UB_12      -0.0374097000
_diffrn_orient_matrix_UB_13      -0.0371262000
_diffrn_orient_matrix_UB_21      0.0485993000
_diffrn_orient_matrix_UB_22      -0.0253898000
_diffrn_orient_matrix_UB_23      -0.0392957000
_diffrn_orient_matrix_UB_31      0.0167579000
_diffrn_orient_matrix_UB_32      -0.0439403000
_diffrn_orient_matrix_UB_33      0.0189589000
_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  0.0651
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28967
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.024
_diffrn_reflns_theta_min         2.455
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76780
_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    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0418
_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)+(0.0637P)²+0.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4616
_reflns_number_total             5453
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00149k2.cif
_cod_data_source_block           k10909-myc-d
_cod_depositor_comments
'Adding full bibliography for 7159184--7159192.cif.'
_cod_original_cell_volume        1305.04(6)
_cod_database_code               7159191
_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.
;
_diffrn_oxdiff_digest_frames
;
01b09ebd08ef877338a7c38cb5ae083bfd00025e8ef
;
_diffrn_oxdiff_digest_hkl
;
01742a89d73a2c9af63c32ebc8a35b5eea6183
;
_reflns_odcompleteness_completeness 99.40
_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:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C11(H11), C19(H19), C20(H20), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), 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 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.644
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 0.50405(5) 0.49117(3) 0.83781(3) 0.01957(12) Uani 1 1 d . . . . .
O1 O 0.79648(13) 0.35818(10) 0.56225(10) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.61896(14) 0.30801(12) 0.36183(10) 0.0286(3) Uani 1 1 d . . . . .
O3 O 0.05963(14) 0.33485(11) 0.22725(9) 0.0246(3) Uani 1 1 d . . . . .
O4 O 0.83505(13) 0.11178(10) 0.52171(9) 0.0194(3) Uani 1 1 d . . . . .
O5 O 0.75244(13) -0.03981(10) 0.60762(9) 0.0210(3) Uani 1 1 d . . . . .
O6 O 0.48292(14) -0.01588(10) 0.69459(10) 0.0228(3) Uani 1 1 d . . . . .
O7 O 0.54803(15) 0.61748(10) 0.89290(10) 0.0277(3) Uani 1 1 d . . . . .
O8 O 0.36778(14) 0.44046(11) 0.86060(9) 0.0257(3) Uani 1 1 d . . . . .
C1 C 0.66449(18) 0.30149(14) 0.52955(13) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.55302(19) 0.31070(14) 0.43458(13) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.37839(19) 0.32210(13) 0.43068(13) 0.0170(3) Uani 1 1 d . . . . .
C4 C 0.29361(19) 0.32454(13) 0.33684(13) 0.0183(3) Uani 1 1 d . . . . .
H4 H 0.347876 0.317210 0.281687 0.022 Uiso 1 1 calc R . . . .
C5 C 0.13094(19) 0.33758(14) 0.32392(13) 0.0186(3) Uani 1 1 d . . . . .
C6 C 0.04935(19) 0.35023(14) 0.40656(13) 0.0197(3) Uani 1 1 d . . . . .
H6 H -0.059878 0.359989 0.399423 0.024 Uiso 1 1 calc R . . . .
C7 C 0.13406(19) 0.34802(14) 0.49993(13) 0.0182(3) Uani 1 1 d . . . . .
H7 H 0.079126 0.356978 0.555159 0.022 Uiso 1 1 calc R . . . .
C8 C 0.29693(18) 0.33307(13) 0.51485(12) 0.0161(3) Uani 1 1 d . . . . .
C9 C 0.37205(18) 0.33408(13) 0.62264(12) 0.0159(3) Uani 1 1 d . . . . .
H9 H 0.281781 0.325702 0.656018 0.019 Uiso 1 1 calc R . . . .
C10 C 0.47087(18) 0.23210(13) 0.61534(12) 0.0158(3) Uani 1 1 d . . . . .
C11 C 0.42740(18) 0.15590(13) 0.65848(12) 0.0166(3) Uani 1 1 d . . . . .
H11 H 0.335029 0.165495 0.688241 0.020 Uiso 1 1 calc R . . . .
C12 C 0.52010(19) 0.06548(13) 0.65778(12) 0.0174(3) Uani 1 1 d . . . . .
C13 C 0.66165(19) 0.05216(13) 0.61505(12) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.70592(18) 0.12870(14) 0.57303(12) 0.0167(3) Uani 1 1 d . . . . .
C15 C 0.61027(18) 0.21840(13) 0.57187(12) 0.0160(3) Uani 1 1 d . . . . .
C16 C -0.1049(2) 0.35881(19) 0.21610(15) 0.0313(4) Uani 1 1 d . . . . .
H16A H -0.170998 0.297583 0.220265 0.047 Uiso 1 1 calc GR . . . .
H16B H -0.139011 0.360664 0.147532 0.047 Uiso 1 1 calc GR . . . .
H16C H -0.115168 0.434290 0.273029 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.46381(19) 0.45740(14) 0.69750(13) 0.0179(3) Uani 1 1 d . . . . .
H17A H 0.401664 0.517381 0.687518 0.022 Uiso 1 1 calc R . . . .
H17B H 0.565560 0.462824 0.675311 0.022 Uiso 1 1 calc R . . . .
C18 C 0.67379(19) 0.41976(14) 0.85933(12) 0.0193(3) Uani 1 1 d . . . . .
C19 C 0.8202(2) 0.45481(15) 0.84275(13) 0.0235(4) Uani 1 1 d . . . . .
H19 H 0.827697 0.513038 0.817917 0.028 Uiso 1 1 calc R . . . .
C20 C 0.9550(2) 0.40195(15) 0.86366(14) 0.0261(4) Uani 1 1 d . . . . .
H20 H 1.053384 0.424950 0.852409 0.031 Uiso 1 1 calc R . . . .
C21 C 0.9461(2) 0.31546(15) 0.90102(14) 0.0267(4) Uani 1 1 d . . . . .
C22 C 0.7976(2) 0.28179(15) 0.91695(13) 0.0260(4) Uani 1 1 d . . . . .
H22 H 0.790040 0.223481 0.941679 0.031 Uiso 1 1 calc R . . . .
C23 C 0.6612(2) 0.33336(15) 0.89671(13) 0.0226(4) Uani 1 1 d . . . . .
H23 H 0.562728 0.310501 0.907981 0.027 Uiso 1 1 calc R . . . .
C24 C 1.0950(2) 0.26053(18) 0.92530(17) 0.0390(5) Uani 1 1 d . . . . .
H24A H 1.188227 0.303599 0.921912 0.059 Uiso 1 1 calc GR . . . .
H24B H 1.086439 0.179165 0.873133 0.059 Uiso 1 1 calc GR . . . .
H24C H 1.105011 0.263852 0.996324 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.3396(2) -0.00603(16) 0.73881(15) 0.0276(4) Uani 1 1 d . . . . .
H25A H 0.324684 -0.069926 0.758950 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.248466 -0.010129 0.685743 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.349492 0.068571 0.801383 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.8312(2) -0.03515(16) 0.70923(14) 0.0262(4) Uani 1 1 d . . . . .
H26A H 0.909897 -0.091007 0.697145 0.039 Uiso 1 1 calc GR . . . .
H26B H 0.752733 -0.054874 0.743626 0.039 Uiso 1 1 calc GR . . . .
H26C H 0.883498 0.043524 0.754818 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.98969(19) 0.14090(15) 0.59175(14) 0.0233(4) Uani 1 1 d . . . . .
H27A H 0.998286 0.221231 0.646032 0.035 Uiso 1 1 calc GR . . . .
H27B H 1.072730 0.133120 0.550406 0.035 Uiso 1 1 calc GR . . . .
H27C H 1.001695 0.087854 0.625756 0.035 Uiso 1 1 calc GR . . . .
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 119.02(7) . . ?
O7 S1 C17 105.35(7) . . ?
O7 S1 C18 108.51(8) . . ?
O8 S1 C17 107.90(7) . . ?
O8 S1 C18 108.89(8) . . ?
C18 S1 C17 106.48(7) . . ?
C5 O3 C16 117.04(13) . . ?
C14 O4 C27 114.87(12) . . ?
C13 O5 C26 115.03(12) . . ?
C12 O6 C25 117.59(13) . . ?
O1 C1 C2 117.97(14) . . ?
O1 C1 C15 123.13(15) . . ?
C15 C1 C2 118.78(13) . . ?
O2 C2 C1 115.08(14) . . ?
O2 C2 C3 121.89(15) . . ?
C3 C2 C1 123.04(13) . . ?
C4 C3 C2 115.70(14) . . ?
C4 C3 C8 119.62(14) . . ?
C8 C3 C2 124.66(14) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.55(15) . . ?
C5 C4 H4 119.2 . . ?
O3 C5 C4 116.34(14) . . ?
O3 C5 C6 124.04(14) . . ?
C4 C5 C6 119.61(15) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.72(14) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 118.4 . . ?
C6 C7 C8 123.16(15) . . ?
C8 C7 H7 118.4 . . ?
C3 C8 C9 126.14(14) . . ?
C7 C8 C3 117.32(14) . . ?
C7 C8 C9 116.51(13) . . ?
C8 C9 H9 106.0 . . ?
C8 C9 C17 109.25(12) . . ?
C10 C9 C8 115.39(12) . . ?
C10 C9 H9 106.0 . . ?
C10 C9 C17 113.38(12) . . ?
C17 C9 H9 106.0 . . ?
C11 C10 C9 119.59(13) . . ?
C11 C10 C15 119.49(14) . . ?
C15 C10 C9 120.81(14) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.85(14) . . ?
C12 C11 H11 119.6 . . ?
O6 C12 C11 124.64(14) . . ?
O6 C12 C13 115.52(14) . . ?
C11 C12 C13 119.83(14) . . ?
O5 C13 C12 121.72(14) . . ?
O5 C13 C14 118.78(14) . . ?
C14 C13 C12 119.37(14) . . ?
O4 C14 C13 121.00(14) . . ?
O4 C14 C15 118.04(14) . . ?
C13 C14 C15 120.65(14) . . ?
C10 C15 C1 121.00(13) . . ?
C10 C15 C14 119.79(14) . . ?
C14 C15 C1 119.13(13) . . ?
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 . . ?
S1 C17 H17A 108.5 . . ?
S1 C17 H17B 108.5 . . ?
C9 C17 S1 115.19(11) . . ?
C9 C17 H17A 108.5 . . ?
C9 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 S1 119.07(13) . . ?
C23 C18 S1 119.86(13) . . ?
C23 C18 C19 121.01(15) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.10(17) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.17(17) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 118.60(16) . . ?
C20 C21 C24 120.37(17) . . ?
C22 C21 C24 121.02(18) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.32(17) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 H23 120.6 . . ?
C22 C23 C18 118.79(16) . . ?
C22 C23 H23 120.6 . . ?
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 . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 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 1.4375(12) . ?
S1 O8 1.4398(12) . ?
S1 C17 1.7842(16) . ?
S1 C18 1.7610(16) . ?
O1 C1 1.2132(19) . ?
O2 C2 1.2211(19) . ?
O3 C5 1.3665(19) . ?
O3 C16 1.429(2) . ?
O4 C14 1.3737(18) . ?
O4 C27 1.4324(19) . ?
O5 C13 1.3756(18) . ?
O5 C26 1.437(2) . ?
O6 C12 1.3633(19) . ?
O6 C25 1.432(2) . ?
C1 C2 1.540(2) . ?
C1 C15 1.484(2) . ?
C2 C3 1.482(2) . ?
C3 C4 1.395(2) . ?
C3 C8 1.413(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(2) . ?
C5 C6 1.390(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(2) . ?
C8 C9 1.524(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.519(2) . ?
C9 C17 1.541(2) . ?
C10 C11 1.388(2) . ?
C10 C15 1.393(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(2) . ?
C12 C13 1.405(2) . ?
C13 C14 1.382(2) . ?
C14 C15 1.403(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.387(2) . ?
C18 C23 1.387(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C21 C22 1.393(3) . ?
C21 C24 1.508(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 . ?
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 C18 C19 C20 177.52(13) . . . . ?
S1 C18 C23 C22 -177.54(12) . . . . ?
O1 C1 C2 O2 42.6(2) . . . . ?
O1 C1 C2 C3 -137.35(15) . . . . ?
O1 C1 C15 C10 122.99(17) . . . . ?
O1 C1 C15 C14 -53.7(2) . . . . ?
O2 C2 C3 C4 2.6(2) . . . . ?
O2 C2 C3 C8 -175.92(15) . . . . ?
O3 C5 C6 C7 178.01(14) . . . . ?
O4 C14 C15 C1 -8.5(2) . . . . ?
O4 C14 C15 C10 174.83(13) . . . . ?
O5 C13 C14 O4 2.0(2) . . . . ?
O5 C13 C14 C15 175.38(13) . . . . ?
O6 C12 C13 O5 2.3(2) . . . . ?
O6 C12 C13 C14 178.13(13) . . . . ?
O7 S1 C17 C9 -164.67(11) . . . . ?
O7 S1 C18 C19 -48.73(15) . . . . ?
O7 S1 C18 C23 128.57(13) . . . . ?
O8 S1 C17 C9 -36.56(13) . . . . ?
O8 S1 C18 C19 -179.67(12) . . . . ?
O8 S1 C18 C23 -2.37(15) . . . . ?
C1 C2 C3 C4 -177.48(14) . . . . ?
C1 C2 C3 C8 4.0(2) . . . . ?
C2 C1 C15 C10 -61.11(19) . . . . ?
C2 C1 C15 C14 122.25(15) . . . . ?
C2 C3 C4 C5 -178.50(14) . . . . ?
C2 C3 C8 C7 177.33(14) . . . . ?
C2 C3 C8 C9 -0.6(2) . . . . ?
C3 C4 C5 O3 -177.95(14) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C3 C8 C9 C10 -51.2(2) . . . . ?
C3 C8 C9 C17 77.90(18) . . . . ?
C4 C3 C8 C7 -1.1(2) . . . . ?
C4 C3 C8 C9 -178.98(14) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C6 C7 C8 C3 1.3(2) . . . . ?
C6 C7 C8 C9 179.36(14) . . . . ?
C7 C8 C9 C10 130.87(15) . . . . ?
C7 C8 C9 C17 -100.00(15) . . . . ?
C8 C3 C4 C5 0.1(2) . . . . ?
C8 C9 C10 C11 -120.54(15) . . . . ?
C8 C9 C10 C15 63.45(19) . . . . ?
C8 C9 C17 S1 160.87(10) . . . . ?
C9 C10 C11 C12 -176.77(14) . . . . ?
C9 C10 C15 C1 -1.2(2) . . . . ?
C9 C10 C15 C14 175.42(14) . . . . ?
C10 C9 C17 S1 -68.91(15) . . . . ?
C10 C11 C12 O6 -177.37(14) . . . . ?
C10 C11 C12 C13 1.4(2) . . . . ?
C11 C10 C15 C1 -177.22(14) . . . . ?
C11 C10 C15 C14 -0.6(2) . . . . ?
C11 C12 C13 O5 -176.55(13) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C13 C14 O4 -173.97(13) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C13 C14 C15 C1 177.92(14) . . . . ?
C13 C14 C15 C10 1.2(2) . . . . ?
C15 C1 C2 O2 -133.50(15) . . . . ?
C15 C1 C2 C3 46.5(2) . . . . ?
C15 C10 C11 C12 -0.7(2) . . . . ?
C16 O3 C5 C4 -174.55(15) . . . . ?
C16 O3 C5 C6 6.7(2) . . . . ?
C17 S1 C18 C19 64.23(15) . . . . ?
C17 S1 C18 C23 -118.47(13) . . . . ?
C17 C9 C10 C11 112.40(15) . . . . ?
C17 C9 C10 C15 -63.61(18) . . . . ?
C18 S1 C17 C9 80.21(12) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C18 C23 C22 -0.3(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C19 C20 C21 C24 -178.86(16) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C18 0.3(2) . . . . ?
C23 C18 C19 C20 0.2(2) . . . . ?
C24 C21 C22 C23 178.81(16) . . . . ?
C25 O6 C12 C11 -1.2(2) . . . . ?
C25 O6 C12 C13 -179.94(14) . . . . ?
C26 O5 C13 C12 -67.43(19) . . . . ?
C26 O5 C13 C14 116.71(16) . . . . ?
C27 O4 C14 C13 -73.50(18) . . . . ?
C27 O4 C14 C15 112.93(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.092 0.000 0.000 193.1 88.4 ?
