#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:43:51 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281589 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/91/7159113.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_7159113
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         'C30 H26 O3 S'
_chemical_formula_sum            'C30 H26 O3 S'
_chemical_formula_weight         466.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-16
_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                90
_cell_angle_beta                 101.0780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7564(2)
_cell_length_b                   14.7638(2)
_cell_length_c                   17.1919(3)
_cell_measurement_reflns_used    32531
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9730
_cell_measurement_theta_min      2.1300
_cell_volume                     2430.20(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 (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 0.999
_diffrn_measured_fraction_theta_max 0.974
_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  41.00   0.50   10.68    --   10.60 -57.00 -70.88  240
  2  ω    -17.00 100.00   0.50   10.68    --   10.60  82.00 150.00  234
  3  ω    -20.00 100.00   0.50   10.68    --   10.60  57.00 150.00  240
  4  ω    -17.00 100.00   0.50   10.68    --   10.60  82.00 120.00  234
  5  ω    -17.00 100.00   0.50   10.68    --   10.60  82.00 -90.00  234
  6  ω    -79.00  36.00   0.50   10.68    --   10.60 -77.00  30.00  230
  7  ω    -16.00  12.00   0.50   10.68    --   10.60  82.00  90.00   56
  8  ω    -38.00  14.00   0.50   10.68    --  -10.90 -82.00 -60.00  104
  9  ω    -39.00  78.00   0.50   10.68    --  -10.90  57.00  30.00  234
 10  ω    -99.00   4.00   0.50   10.68    --  -10.90 -82.00-180.00  206
 11  ω     -9.00  78.00   0.50   10.68    --  -10.90  77.00  90.00  174
 12  ω    -12.00  17.00   0.50   10.68    --  -10.90 -82.00-150.00   58
 13  ω    -98.00 -23.00   0.50   10.68    --  -10.90 -82.00-150.00  150
 14  ω     12.00  55.00   0.50   10.68    --  -10.90  62.00  56.55   86
 15  ω    -31.00  -4.00   0.50   10.68    --  -10.90  62.00  56.55   54
 16  ω    -23.00  11.00   0.50   10.68    --  -10.90 -82.00  90.00   68
;
_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      -0.0434209000
_diffrn_orient_matrix_UB_12      -0.0003828000
_diffrn_orient_matrix_UB_13      -0.0381446000
_diffrn_orient_matrix_UB_21      0.0574335000
_diffrn_orient_matrix_UB_22      -0.0143085000
_diffrn_orient_matrix_UB_23      -0.0167434000
_diffrn_orient_matrix_UB_31      -0.0175643000
_diffrn_orient_matrix_UB_32      -0.0458604000
_diffrn_orient_matrix_UB_33      0.0055284000
_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  0.0624
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.065
_diffrn_reflns_theta_min         2.127
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76549
_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    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0357
_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)+(0.0442P)²+0.7677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4521
_reflns_number_total             5196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02199d2.cif
_cod_data_source_block           k10909-myc-e
_cod_depositor_comments
'Adding full bibliography for 7159105--7159114.cif.'
_cod_database_code               7159113
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C31 H28 O4 S1'
_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
;
01ae949cad4d6f6c1316402b8b29eb73c100025dd96
;
_diffrn_oxdiff_digest_hkl
;
01c662e4e177f8a396b47204f58603e8f58c1f
;
_reflns_odcompleteness_completeness 99.94
_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:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_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 1.965
_oxdiff_exptl_absorpt_empirical_full_min 0.602
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.71694(3) 0.14033(2) 0.47068(2) 0.02140(10) Uani 1 1 d . . . . .
O1 O 0.74716(9) 0.37814(6) 0.57938(5) 0.01861(19) Uani 1 1 d . . . . .
O2 O 0.57849(10) 0.10832(6) 0.43670(5) 0.0269(2) Uani 1 1 d . . . . .
O3 O 0.81094(11) 0.16131(6) 0.41845(6) 0.0294(2) Uani 1 1 d . . . . .
C1 C 0.65627(13) 0.45601(8) 0.56033(7) 0.0194(3) Uani 1 1 d . . . . .
H1A H 0.561648 0.436098 0.539321 0.023 Uiso 1 1 calc R . . . .
H1B H 0.687742 0.492809 0.520440 0.023 Uiso 1 1 calc R . . . .
C2 C 0.65932(13) 0.51071(8) 0.63445(7) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.68709(14) 0.60286(9) 0.63083(8) 0.0238(3) Uani 1 1 d . . . . .
H3 H 0.704995 0.627312 0.583941 0.029 Uiso 1 1 calc R . . . .
C4 C 0.68868(15) 0.65911(9) 0.69568(8) 0.0275(3) Uani 1 1 d . . . . .
H4 H 0.707224 0.720605 0.692180 0.033 Uiso 1 1 calc R . . . .
C5 C 0.66257(15) 0.62309(9) 0.76518(8) 0.0271(3) Uani 1 1 d . . . . .
H5 H 0.664234 0.660137 0.809099 0.033 Uiso 1 1 calc R . . . .
C6 C 0.63367(13) 0.53118(9) 0.76967(8) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.614793 0.507715 0.816700 0.028 Uiso 1 1 calc R . . . .
C7 C 0.63232(13) 0.47334(8) 0.70534(7) 0.0192(3) Uani 1 1 d . . . . .
C8 C 0.60592(14) 0.37309(8) 0.71623(7) 0.0201(3) Uani 1 1 d . . . . .
H8A H 0.690441 0.339863 0.713071 0.024 Uiso 1 1 calc R . . . .
H8B H 0.586511 0.363891 0.768925 0.024 Uiso 1 1 calc R . . . .
C9 C 0.48646(13) 0.33384(8) 0.65625(7) 0.0190(3) Uani 1 1 d . . . . .
C10 C 0.35370(14) 0.37097(9) 0.65320(8) 0.0240(3) Uani 1 1 d . . . . .
H10 H 0.343023 0.418224 0.687304 0.029 Uiso 1 1 calc R . . . .
C11 C 0.23767(15) 0.33941(10) 0.60086(8) 0.0286(3) Uani 1 1 d . . . . .
H11 H 0.150126 0.364401 0.600725 0.034 Uiso 1 1 calc R . . . .
C12 C 0.25300(14) 0.27023(10) 0.54862(8) 0.0279(3) Uani 1 1 d . . . . .
H12 H 0.176108 0.249253 0.512531 0.033 Uiso 1 1 calc R . . . .
C13 C 0.38315(14) 0.23278(9) 0.55060(7) 0.0239(3) Uani 1 1 d . . . . .
H13 H 0.392934 0.186645 0.515238 0.029 Uiso 1 1 calc R . . . .
C14 C 0.50120(13) 0.26250(8) 0.60459(7) 0.0189(3) Uani 1 1 d . . . . .
C15 C 0.63772(14) 0.21285(8) 0.60496(7) 0.0209(3) Uani 1 1 d . . . . .
H15A H 0.704392 0.229704 0.652175 0.025 Uiso 1 1 calc R . . . .
H15B H 0.621595 0.148162 0.607317 0.025 Uiso 1 1 calc R . . . .
C16 C 0.69982(13) 0.23357(8) 0.53246(7) 0.0191(3) Uani 1 1 d . . . . .
C17 C 0.74207(12) 0.31733(8) 0.51808(7) 0.0168(2) Uani 1 1 d . . . . .
C18 C 0.78040(13) 0.35272(8) 0.44475(7) 0.0180(3) Uani 1 1 d . . . . .
C19 C 0.90505(14) 0.39930(9) 0.44736(9) 0.0281(3) Uani 1 1 d . . . . .
H19 H 0.965091 0.408938 0.495617 0.034 Uiso 1 1 calc R . . . .
C20 C 0.93959(17) 0.43138(11) 0.37769(11) 0.0413(4) Uani 1 1 d . . . . .
H20 H 1.024218 0.460940 0.379146 0.050 Uiso 1 1 calc R . . . .
C21 C 0.8486(2) 0.41953(11) 0.30615(10) 0.0423(4) Uani 1 1 d . . . . .
H21 H 0.872442 0.440491 0.259503 0.051 Uiso 1 1 calc R . . . .
C22 C 0.72282(18) 0.37674(10) 0.30403(8) 0.0353(4) Uani 1 1 d . . . . .
H22 H 0.660503 0.370604 0.256077 0.042 Uiso 1 1 calc R . . . .
C23 C 0.68843(15) 0.34289(9) 0.37243(8) 0.0244(3) Uani 1 1 d . . . . .
H23 H 0.603593 0.313374 0.370365 0.029 Uiso 1 1 calc R . . . .
C24 C 0.79661(14) 0.05801(8) 0.53946(7) 0.0216(3) Uani 1 1 d . . . . .
C25 C 0.93802(14) 0.06448(9) 0.57197(8) 0.0256(3) Uani 1 1 d . . . . .
H25 H 0.991402 0.111190 0.556973 0.031 Uiso 1 1 calc R . . . .
C26 C 0.99863(14) 0.00068(9) 0.62693(8) 0.0265(3) Uani 1 1 d . . . . .
H26 H 1.093335 0.004983 0.648699 0.032 Uiso 1 1 calc R . . . .
C27 C 0.92068(14) -0.06995(9) 0.65037(8) 0.0240(3) Uani 1 1 d . . . . .
C28 C 0.77966(14) -0.07493(9) 0.61682(8) 0.0266(3) Uani 1 1 d . . . . .
H28 H 0.726138 -0.121663 0.631655 0.032 Uiso 1 1 calc R . . . .
C29 C 0.71679(14) -0.01163(9) 0.56161(8) 0.0253(3) Uani 1 1 d . . . . .
H29 H 0.622141 -0.015891 0.539701 0.030 Uiso 1 1 calc R . . . .
C30 C 0.98824(16) -0.13803(10) 0.71106(9) 0.0326(3) Uani 1 1 d . . . . .
H30A H 1.051576 -0.107497 0.752411 0.049 Uiso 1 1 calc GR . . . .
H30B H 1.038653 -0.181726 0.686196 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.917547 -0.168257 0.733257 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 C16 108.01(6) . . ?
O2 S1 C24 107.60(6) . . ?
O3 S1 O2 118.55(6) . . ?
O3 S1 C16 110.71(6) . . ?
O3 S1 C24 108.37(6) . . ?
C16 S1 C24 102.35(6) . . ?
C17 O1 C1 114.40(9) . . ?
O1 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
O1 C1 C2 108.82(9) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
C3 C2 C1 117.37(11) . . ?
C3 C2 C7 119.50(11) . . ?
C7 C2 C1 123.11(11) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.44(13) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.41(12) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.91(12) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.61(13) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C8 123.54(11) . . ?
C6 C7 C2 118.12(12) . . ?
C6 C7 C8 118.31(11) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.51(10) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 117.48(11) . . ?
C10 C9 C14 118.52(12) . . ?
C14 C9 C8 123.99(11) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.89(13) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.48(13) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.51(13) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.70(13) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 118.85(12) . . ?
C9 C14 C15 123.78(11) . . ?
C13 C14 C15 117.34(11) . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.78(10) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 S1 115.82(9) . . ?
C17 C16 S1 122.67(10) . . ?
C17 C16 C15 121.49(11) . . ?
O1 C17 C18 116.38(10) . . ?
C16 C17 O1 115.26(11) . . ?
C16 C17 C18 128.34(11) . . ?
C19 C18 C17 120.71(12) . . ?
C19 C18 C23 119.30(12) . . ?
C23 C18 C17 119.94(12) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.78(14) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.22(15) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.95(14) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.46(14) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.21(14) . . ?
C22 C23 H23 119.9 . . ?
C25 C24 S1 119.79(10) . . ?
C29 C24 S1 119.70(10) . . ?
C29 C24 C25 120.50(12) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.28(12) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.39(12) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C30 120.57(12) . . ?
C28 C27 C26 118.14(12) . . ?
C28 C27 C30 121.29(13) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.40(13) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 119.30(12) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 1.4443(10) . ?
S1 O3 1.4352(10) . ?
S1 C16 1.7660(12) . ?
S1 C24 1.7681(13) . ?
O1 C1 1.4504(14) . ?
O1 C17 1.3781(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.5040(17) . ?
C2 C3 1.3908(18) . ?
C2 C7 1.4080(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.3879(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3911(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.3954(17) . ?
C7 C8 1.5201(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5151(17) . ?
C9 C10 1.3982(18) . ?
C9 C14 1.4027(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.4035(18) . ?
C14 C15 1.5193(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5182(17) . ?
C16 C17 1.3414(17) . ?
C17 C18 1.4775(17) . ?
C18 C19 1.3903(18) . ?
C18 C23 1.3941(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.3888(18) . ?
C24 C29 1.3865(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.3838(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.3950(19) . ?
C27 C28 1.3878(19) . ?
C27 C30 1.5064(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.3881(19) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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 C16 C17 O1 -167.64(8) . . . . ?
S1 C16 C17 C18 13.86(19) . . . . ?
S1 C24 C25 C26 178.72(10) . . . . ?
S1 C24 C29 C28 -178.73(10) . . . . ?
O1 C1 C2 C3 128.31(12) . . . . ?
O1 C1 C2 C7 -53.25(15) . . . . ?
O1 C17 C18 C19 51.78(16) . . . . ?
O1 C17 C18 C23 -125.49(12) . . . . ?
O2 S1 C16 C15 65.27(10) . . . . ?
O2 S1 C16 C17 -116.47(11) . . . . ?
O2 S1 C24 C25 170.01(10) . . . . ?
O2 S1 C24 C29 -11.15(12) . . . . ?
O3 S1 C16 C15 -163.42(9) . . . . ?
O3 S1 C16 C17 14.84(13) . . . . ?
O3 S1 C24 C25 40.69(12) . . . . ?
O3 S1 C24 C29 -140.47(11) . . . . ?
C1 O1 C17 C16 -119.04(12) . . . . ?
C1 O1 C17 C18 59.64(13) . . . . ?
C1 C2 C3 C4 178.42(12) . . . . ?
C1 C2 C7 C6 -177.98(11) . . . . ?
C1 C2 C7 C8 3.82(19) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C2 C7 C8 C9 -56.27(16) . . . . ?
C3 C2 C7 C6 0.42(18) . . . . ?
C3 C2 C7 C8 -177.78(12) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C7 1.0(2) . . . . ?
C5 C6 C7 C2 -0.86(19) . . . . ?
C5 C6 C7 C8 177.43(12) . . . . ?
C6 C7 C8 C9 125.54(12) . . . . ?
C7 C2 C3 C4 -0.1(2) . . . . ?
C7 C8 C9 C10 -60.28(15) . . . . ?
C7 C8 C9 C14 120.31(13) . . . . ?
C8 C9 C10 C11 -179.54(12) . . . . ?
C8 C9 C14 C13 -178.98(11) . . . . ?
C8 C9 C14 C15 2.89(18) . . . . ?
C9 C10 C11 C12 -1.3(2) . . . . ?
C9 C14 C15 C16 -109.74(13) . . . . ?
C10 C9 C14 C13 1.62(17) . . . . ?
C10 C9 C14 C15 -176.51(11) . . . . ?
C10 C11 C12 C13 1.2(2) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C12 C13 C14 C9 -1.78(18) . . . . ?
C12 C13 C14 C15 176.47(11) . . . . ?
C13 C14 C15 C16 72.10(14) . . . . ?
C14 C9 C10 C11 -0.10(19) . . . . ?
C14 C15 C16 S1 -117.95(10) . . . . ?
C14 C15 C16 C17 63.76(16) . . . . ?
C15 C16 C17 O1 10.53(17) . . . . ?
C15 C16 C17 C18 -167.97(12) . . . . ?
C16 S1 C24 C25 -76.32(11) . . . . ?
C16 S1 C24 C29 102.52(11) . . . . ?
C16 C17 C18 C19 -129.74(14) . . . . ?
C16 C17 C18 C23 52.99(18) . . . . ?
C17 O1 C1 C2 173.47(10) . . . . ?
C17 C18 C19 C20 179.50(13) . . . . ?
C17 C18 C23 C22 179.18(12) . . . . ?
C18 C19 C20 C21 1.9(2) . . . . ?
C19 C18 C23 C22 1.88(19) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C20 C21 C22 C23 -2.1(2) . . . . ?
C21 C22 C23 C18 0.8(2) . . . . ?
C23 C18 C19 C20 -3.2(2) . . . . ?
C24 S1 C16 C15 -48.10(10) . . . . ?
C24 S1 C16 C17 130.16(11) . . . . ?
C24 C25 C26 C27 0.0(2) . . . . ?
C25 C24 C29 C28 0.1(2) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C25 C26 C27 C30 -179.21(13) . . . . ?
C26 C27 C28 C29 -0.2(2) . . . . ?
C27 C28 C29 C24 0.0(2) . . . . ?
C29 C24 C25 C26 -0.11(19) . . . . ?
C30 C27 C28 C29 179.20(13) . . . . ?
