#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:43:51 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281589 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/91/7159107.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_7159107
loop_
_publ_author_name
'Hsueh, Nai-Chen'
'Chen, Kuan-Ting'
'Chang, Meng-Yang'
_publ_section_title
;
 Tandem C- and O-alkylative annulation of
 β-ketosulfones with 1,2-bisbromomethyl arenes: one-pot construction
 of sulfonyl indanes and dioxadibenzofused macrocycles.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1487
_journal_page_last               1500
_journal_paper_doi               10.1039/d2ob02199d
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C29 H24 O3 S'
_chemical_formula_sum            'C29 H24 O3 S'
_chemical_formula_weight         452.54
_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             2020-10-19
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2020-11-03 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                113.403(2)
_cell_angle_beta                 103.061(2)
_cell_angle_gamma                99.138(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6718(3)
_cell_length_b                   10.5127(2)
_cell_length_c                   12.8470(3)
_cell_measurement_reflns_used    19957
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7830
_cell_measurement_theta_min      2.1280
_cell_volume                     1121.72(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  45.00   0.50    2.92    --   10.60 -44.00  22.00  248
  2  ω    -24.00 100.00   0.50    2.92    --   10.60  44.00 173.00  248
  3  ω   -100.00  23.00   0.50    2.92    --  -10.90 -44.00  22.00  246
  4  ω    -45.00  78.00   0.50    2.92    --  -10.90  44.00 173.00  246
  5  ω    -17.00 100.00   0.50    2.92    --   10.60  82.00 -60.00  234
  6  ω    -15.00 100.00   0.50    2.92    --   10.60  77.00-150.00  230
  7  ω    -15.00 100.00   0.50    2.92    --   10.60  77.00 -90.00  230
  8  ω    -17.00 100.00   0.50    2.92    --   10.60  82.00 120.00  234
  9  ω    -17.00 100.00   0.50    2.92    --   10.60  82.00-150.00  234
 10  ω    -27.00 100.00   0.50    2.92    --   10.60  38.00-120.00  254
 11  ω   -100.00  17.00   0.50    2.92    --  -10.90 -82.00  30.00  234
 12  ω   -100.00  17.00   0.50    2.92    --  -10.90 -82.00 120.00  234
 13  ω   -100.00  17.00   0.50    2.92    --  -10.90 -82.00 -30.00  234
 14  ω   -100.00   3.00   0.50    2.92    --  -10.90 -57.00   0.00  206
 15  ω     -9.00  16.00   0.50    2.92    --  -10.90 -82.00 -90.00   50
 16  ω    -98.00 -60.00   0.50    2.92    --  -10.90 -82.00 -90.00   76
 17  ω     33.00  78.00   0.50    2.92    --  -10.90  82.00 -90.00   90
 18  ω    -36.00  16.00   0.50    2.92    --  -10.90  82.00 -90.00  104
;
_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      -0.0718366000
_diffrn_orient_matrix_UB_12      -0.0022286000
_diffrn_orient_matrix_UB_13      0.0049151000
_diffrn_orient_matrix_UB_21      -0.0221227000
_diffrn_orient_matrix_UB_22      -0.0760941000
_diffrn_orient_matrix_UB_23      -0.0344162000
_diffrn_orient_matrix_UB_31      0.0221964000
_diffrn_orient_matrix_UB_32      -0.0079118000
_diffrn_orient_matrix_UB_33      0.0531109000
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12672
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0359
_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)+(0.0492P)²+0.4169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3584
_reflns_number_total             3958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02199d2.cif
_cod_data_source_block           k10910-myc-c
_cod_depositor_comments
'Adding full bibliography for 7159105--7159114.cif.'
_cod_original_cell_volume        1121.72(5)
_cod_database_code               7159107
_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
;
01ddb39772ffe15e3c72ea0000a4af635c00025c068
;
_diffrn_oxdiff_digest_hkl
;
017bb31da4400700a58a93f8dcd6eaeb5b025a
;
_reflns_odcompleteness_completeness 99.30
_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 Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_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 4.035
_oxdiff_exptl_absorpt_empirical_full_min 0.593
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 0.76829(4) 0.50602(4) 0.70612(3) 0.02568(13) Uani 1 1 d . . . . .
O1 O 0.61847(12) 0.15328(11) 0.56742(9) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.70576(15) 0.61785(12) 0.69706(12) 0.0416(3) Uani 1 1 d . . . . .
O3 O 0.90014(13) 0.54482(12) 0.80422(10) 0.0362(3) Uani 1 1 d . . . . .
C1 C 0.65634(15) 0.22907(14) 0.67415(13) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.62513(16) 0.37935(14) 0.71892(13) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.62891(16) 0.44603(15) 0.85135(12) 0.0195(3) Uani 1 1 d . . . . .
H3A H 0.587383 0.368997 0.868302 0.023 Uiso 1 1 calc R . . . .
H3B H 0.731229 0.488885 0.902111 0.023 Uiso 1 1 calc R . . . .
C4 C 0.54658(16) 0.55947(15) 0.88480(13) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.62396(17) 0.70343(16) 0.95930(13) 0.0235(3) Uani 1 1 d . . . . .
H5 H 0.726605 0.730758 0.982157 0.028 Uiso 1 1 calc R . . . .
C6 C 0.55057(18) 0.80695(16) 1.00010(14) 0.0261(3) Uani 1 1 d . . . . .
H6 H 0.603669 0.903041 1.049243 0.031 Uiso 1 1 calc R . . . .
C7 C 0.39820(17) 0.76663(16) 0.96739(14) 0.0244(3) Uani 1 1 d . . . . .
H7 H 0.348733 0.835275 0.996334 0.029 Uiso 1 1 calc R . . . .
C8 C 0.31897(17) 0.62421(15) 0.89159(13) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.216352 0.598147 0.869293 0.026 Uiso 1 1 calc R . . . .
C9 C 0.39127(16) 0.51924(15) 0.84821(12) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.30741(15) 0.36652(15) 0.76492(13) 0.0193(3) Uani 1 1 d . . . . .
C11 C 0.18725(16) 0.29731(16) 0.78417(14) 0.0234(3) Uani 1 1 d . . . . .
H11 H 0.156117 0.348905 0.847855 0.028 Uiso 1 1 calc R . . . .
C12 C 0.11353(17) 0.15299(16) 0.71001(15) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.033220 0.108377 0.723638 0.033 Uiso 1 1 calc R . . . .
C13 C 0.15994(17) 0.07556(16) 0.61557(15) 0.0287(4) Uani 1 1 d . . . . .
H13 H 0.113013 -0.022189 0.567315 0.034 Uiso 1 1 calc R . . . .
C14 C 0.27610(17) 0.14332(16) 0.59279(14) 0.0243(3) Uani 1 1 d . . . . .
H14 H 0.305268 0.091033 0.528086 0.029 Uiso 1 1 calc R . . . .
C15 C 0.34978(16) 0.28877(15) 0.66554(13) 0.0202(3) Uani 1 1 d . . . . .
C16 C 0.47284(16) 0.36298(15) 0.63755(13) 0.0216(3) Uani 1 1 d . . . . .
H16A H 0.463040 0.457545 0.648685 0.026 Uiso 1 1 calc R . . . .
H16B H 0.465226 0.307254 0.554515 0.026 Uiso 1 1 calc R . . . .
C17 C 0.72190(15) 0.17161(15) 0.75731(13) 0.0194(3) Uani 1 1 d . . . . .
C18 C 0.65888(17) 0.02619(15) 0.72306(14) 0.0234(3) Uani 1 1 d . . . . .
H18 H 0.576865 -0.026811 0.654872 0.028 Uiso 1 1 calc R . . . .
C19 C 0.71758(19) -0.03939(17) 0.78984(15) 0.0294(4) Uani 1 1 d . . . . .
H19 H 0.674364 -0.135918 0.767202 0.035 Uiso 1 1 calc R . . . .
C20 C 0.84044(19) 0.03850(18) 0.89019(15) 0.0312(4) Uani 1 1 d . . . . .
H20 H 0.880686 -0.006146 0.934429 0.037 Uiso 1 1 calc R . . . .
C21 C 0.90410(17) 0.18280(18) 0.92535(15) 0.0298(4) Uani 1 1 d . . . . .
H21 H 0.986884 0.234714 0.993056 0.036 Uiso 1 1 calc R . . . .
C22 C 0.84454(16) 0.25008(16) 0.85971(14) 0.0241(3) Uani 1 1 d . . . . .
H22 H 0.886453 0.347361 0.884051 0.029 Uiso 1 1 calc R . . . .
C23 C 0.80652(16) 0.41369(15) 0.57257(14) 0.0214(3) Uani 1 1 d . . . . .
C24 C 0.70546(17) 0.37739(17) 0.46270(15) 0.0268(4) Uani 1 1 d . . . . .
H24 H 0.617115 0.402493 0.458645 0.032 Uiso 1 1 calc R . . . .
C25 C 0.73770(17) 0.30349(17) 0.35938(15) 0.0278(4) Uani 1 1 d . . . . .
H25 H 0.669292 0.276912 0.285415 0.033 Uiso 1 1 calc R . . . .
C26 C 0.87145(17) 0.26803(16) 0.36423(14) 0.0244(3) Uani 1 1 d . . . . .
C27 C 0.97172(17) 0.30873(16) 0.47541(15) 0.0251(3) Uani 1 1 d . . . . .
H27 H 1.062214 0.287946 0.479945 0.030 Uiso 1 1 calc R . . . .
C28 C 0.93992(16) 0.37960(15) 0.57970(14) 0.0240(3) Uani 1 1 d . . . . .
H28 H 1.007132 0.404075 0.653653 0.029 Uiso 1 1 calc R . . . .
C29 C 0.9055(2) 0.18617(18) 0.25150(15) 0.0328(4) Uani 1 1 d . . . . .
H29A H 1.004794 0.178976 0.271676 0.049 Uiso 1 1 calc GR . . . .
H29B H 0.895482 0.236123 0.203030 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.837892 0.091144 0.207834 0.049 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
O2 S1 O3 118.89(8) . . ?
O2 S1 C2 106.85(7) . . ?
O2 S1 C23 108.33(7) . . ?
O3 S1 C2 106.47(7) . . ?
O3 S1 C23 107.43(7) . . ?
C23 S1 C2 108.50(7) . . ?
O1 C1 C2 118.09(13) . . ?
O1 C1 C17 119.01(12) . . ?
C17 C1 C2 122.78(12) . . ?
C1 C2 S1 108.56(9) . . ?
C3 C2 S1 107.12(9) . . ?
C3 C2 C1 114.03(11) . . ?
C16 C2 S1 109.16(10) . . ?
C16 C2 C1 108.17(11) . . ?
C16 C2 C3 109.72(11) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 115.15(12) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C5 C4 C3 120.18(13) . . ?
C5 C4 C9 119.25(13) . . ?
C9 C4 C3 120.40(12) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.06(14) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.68(14) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.14(14) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.80(14) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C10 119.65(12) . . ?
C8 C9 C4 119.02(13) . . ?
C8 C9 C10 121.33(13) . . ?
C11 C10 C9 121.03(13) . . ?
C11 C10 C15 118.88(13) . . ?
C15 C10 C9 120.09(13) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.09(14) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.68(14) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.11(14) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.79(14) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C16 120.22(12) . . ?
C14 C15 C10 119.36(13) . . ?
C14 C15 C16 120.41(13) . . ?
C2 C16 H16A 109.4 . . ?
C2 C16 H16B 109.4 . . ?
C15 C16 C2 111.07(12) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C1 116.00(13) . . ?
C22 C17 C1 124.53(13) . . ?
C22 C17 C18 119.34(14) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.42(14) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.91(15) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.35(15) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.11(15) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.86(14) . . ?
C21 C22 H22 120.1 . . ?
C24 C23 S1 120.44(12) . . ?
C28 C23 S1 118.68(12) . . ?
C28 C23 C24 120.87(14) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.15(14) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.03(15) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C29 120.88(15) . . ?
C27 C26 C25 118.49(14) . . ?
C27 C26 C29 120.63(14) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.31(14) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 120.4 . . ?
C27 C28 C23 119.10(14) . . ?
C27 C28 H28 120.4 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 O2 1.4367(12) . ?
S1 O3 1.4426(13) . ?
S1 C2 1.8463(14) . ?
S1 C23 1.7609(15) . ?
O1 C1 1.2089(17) . ?
C1 C2 1.5575(19) . ?
C1 C17 1.496(2) . ?
C2 C3 1.5503(19) . ?
C2 C16 1.540(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5133(19) . ?
C4 C5 1.390(2) . ?
C4 C9 1.406(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(2) . ?
C9 C10 1.487(2) . ?
C10 C11 1.395(2) . ?
C10 C15 1.407(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(2) . ?
C15 C16 1.509(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.397(2) . ?
C17 C22 1.393(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(2) . ?
C23 C28 1.386(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(2) . ?
C26 C27 1.386(2) . ?
C26 C29 1.504(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(2) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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 C2 C3 C4 81.50(13) . . . . ?
S1 C2 C16 C15 -166.98(10) . . . . ?
S1 C23 C24 C25 -179.25(11) . . . . ?
S1 C23 C28 C27 -179.20(11) . . . . ?
O1 C1 C2 S1 -79.72(14) . . . . ?
O1 C1 C2 C3 160.96(13) . . . . ?
O1 C1 C2 C16 38.61(17) . . . . ?
O1 C1 C17 C18 -38.38(19) . . . . ?
O1 C1 C17 C22 137.37(15) . . . . ?
O2 S1 C2 C1 155.65(10) . . . . ?
O2 S1 C2 C3 -80.79(11) . . . . ?
O2 S1 C2 C16 37.94(12) . . . . ?
O2 S1 C23 C24 -42.98(14) . . . . ?
O2 S1 C23 C28 136.35(12) . . . . ?
O3 S1 C2 C1 -76.33(11) . . . . ?
O3 S1 C2 C3 47.23(11) . . . . ?
O3 S1 C2 C16 165.97(10) . . . . ?
O3 S1 C23 C24 -172.59(11) . . . . ?
O3 S1 C23 C28 6.74(14) . . . . ?
C1 C2 C3 C4 -158.36(12) . . . . ?
C1 C2 C16 C15 75.07(14) . . . . ?
C1 C17 C18 C19 175.87(13) . . . . ?
C1 C17 C22 C21 -174.60(13) . . . . ?
C2 S1 C23 C24 72.68(13) . . . . ?
C2 S1 C23 C28 -107.99(12) . . . . ?
C2 C1 C17 C18 137.58(13) . . . . ?
C2 C1 C17 C22 -46.7(2) . . . . ?
C2 C3 C4 C5 -110.09(15) . . . . ?
C2 C3 C4 C9 74.60(17) . . . . ?
C3 C2 C16 C15 -49.88(15) . . . . ?
C3 C4 C5 C6 -173.87(14) . . . . ?
C3 C4 C9 C8 172.84(13) . . . . ?
C3 C4 C9 C10 -6.9(2) . . . . ?
C4 C5 C6 C7 0.7(2) . . . . ?
C4 C9 C10 C11 136.05(14) . . . . ?
C4 C9 C10 C15 -43.19(19) . . . . ?
C5 C4 C9 C8 -2.5(2) . . . . ?
C5 C4 C9 C10 177.73(13) . . . . ?
C5 C6 C7 C8 -1.8(2) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C7 C8 C9 C4 1.4(2) . . . . ?
C7 C8 C9 C10 -178.81(13) . . . . ?
C8 C9 C10 C11 -43.7(2) . . . . ?
C8 C9 C10 C15 137.06(14) . . . . ?
C9 C4 C5 C6 1.5(2) . . . . ?
C9 C10 C11 C12 -176.80(14) . . . . ?
C9 C10 C15 C14 175.92(13) . . . . ?
C9 C10 C15 C16 -4.7(2) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C10 C15 C16 C2 79.14(16) . . . . ?
C11 C10 C15 C14 -3.3(2) . . . . ?
C11 C10 C15 C16 176.02(13) . . . . ?
C11 C12 C13 C14 -2.3(2) . . . . ?
C12 C13 C14 C15 1.4(2) . . . . ?
C13 C14 C15 C10 1.5(2) . . . . ?
C13 C14 C15 C16 -177.90(14) . . . . ?
C14 C15 C16 C2 -101.51(15) . . . . ?
C15 C10 C11 C12 2.5(2) . . . . ?
C16 C2 C3 C4 -36.87(16) . . . . ?
C17 C1 C2 S1 104.28(13) . . . . ?
C17 C1 C2 C3 -15.04(18) . . . . ?
C17 C1 C2 C16 -137.39(13) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C18 C17 C22 C21 1.0(2) . . . . ?
C18 C19 C20 C21 0.9(2) . . . . ?
C19 C20 C21 C22 0.0(2) . . . . ?
C20 C21 C22 C17 -1.0(2) . . . . ?
C22 C17 C18 C19 -0.1(2) . . . . ?
C23 S1 C2 C1 39.04(12) . . . . ?
C23 S1 C2 C3 162.60(9) . . . . ?
C23 S1 C2 C16 -78.67(11) . . . . ?
C23 C24 C25 C26 -1.5(2) . . . . ?
C24 C23 C28 C27 0.1(2) . . . . ?
C24 C25 C26 C27 0.0(2) . . . . ?
C24 C25 C26 C29 179.34(14) . . . . ?
C25 C26 C27 C28 1.6(2) . . . . ?
C26 C27 C28 C23 -1.7(2) . . . . ?
C28 C23 C24 C25 1.4(2) . . . . ?
C29 C26 C27 C28 -177.73(14) . . . . ?
