#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:43:51 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159106.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_7159106
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         'C46 H40 O6 S2'
_chemical_formula_sum            'C46 H40 O6 S2'
_chemical_formula_weight         752.90
_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             2020-05-07
_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                113.228(2)
_cell_angle_beta                 99.000(2)
_cell_angle_gamma                97.420(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7982(3)
_cell_length_b                   13.2829(4)
_cell_length_c                   16.3495(4)
_cell_measurement_reflns_used    36569
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9390
_cell_measurement_theta_min      2.1400
_cell_volume                     1888.14(10)
_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 0.997
_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    -79.00 100.00   0.50    8.13    --   10.60  19.00-150.00  358
  2  ω    -79.00  38.00   0.50    8.13    --   10.60 -82.00-180.00  234
  3  ω    -17.00 100.00   0.50    8.13    --   10.60  82.00-120.00  234
  4  ω    -15.00 100.00   0.50    8.13    --   10.60  77.00  60.00  230
  5  ω    -17.00 100.00   0.50    8.13    --   10.60  82.00  90.00  234
  6  ω    -79.00  41.00   0.50    8.13    --   10.60 -57.00-120.00  240
  7  ω    -17.00 100.00   0.50    8.13    --   10.60  82.00 150.00  234
  8  ω    -17.00 100.00   0.50    8.13    --   10.60  82.00 -90.00  234
  9  ω    -20.00 100.00   0.50    8.13    --   10.60  57.00   0.00  240
 10  ω    -20.00 100.00   0.50    8.13    --   10.60  57.00  90.00  240
 11  ω    -79.00 100.00   0.50    8.13    --   10.60  19.00-150.00  358
 12  ω    -41.00  79.00   0.50    8.13    --  -10.90  57.00  30.00  240
 13  ω   -100.00  17.00   0.50    8.13    --  -10.90 -82.00-120.00  234
 14  ω    -38.00   4.00   0.50    8.13    --  -10.90  82.00 -60.00   84
 15  ω    -38.00  79.00   0.50    8.13    --  -10.90  82.00  90.00  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      -0.0366381000
_diffrn_orient_matrix_UB_12      0.0433932000
_diffrn_orient_matrix_UB_13      0.0186445000
_diffrn_orient_matrix_UB_21      -0.0308753000
_diffrn_orient_matrix_UB_22      -0.0071716000
_diffrn_orient_matrix_UB_23      -0.0446971000
_diffrn_orient_matrix_UB_31      -0.0576608000
_diffrn_orient_matrix_UB_32      -0.0399820000
_diffrn_orient_matrix_UB_33      -0.0022579000
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59934
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.079
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54829
_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    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+0.9069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6922
_reflns_number_total             7935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02199d2.cif
_cod_data_source_block           k10905-myc-b
_cod_depositor_comments
'Adding full bibliography for 7159105--7159114.cif.'
_cod_database_code               7159106
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C23 H19 S1 O3'
_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
;
01027885f1b5d1ce246cef4a29a81886970002575e2
;
_diffrn_oxdiff_digest_hkl
;
015fee47cfdb8061ff183af62b6a47eccb7ba3
;
_reflns_odcompleteness_completeness 99.50
_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), C24(H24A,H24B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28),
  C29(H29), C34(H34), C35(H35), C37(H37), C38(H38), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C39(H39A,H39B,H39C)
;
_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 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.665
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 0.05651(4) 0.45614(3) 0.29153(2) 0.01748(10) Uani 1 1 d . . . . .
S2 S 0.54778(4) 1.06409(3) 0.36745(2) 0.01714(10) Uani 1 1 d . . . . .
O1 O 0.38128(11) 0.56379(8) 0.20990(6) 0.0189(2) Uani 1 1 d . . . . .
O2 O 0.63081(11) 0.77699(8) 0.20663(7) 0.0189(2) Uani 1 1 d . . . . .
O3 O 0.45525(11) 1.06920(9) 0.42899(7) 0.0233(2) Uani 1 1 d . . . . .
O4 O 0.52723(12) 1.12552(9) 0.31277(7) 0.0236(2) Uani 1 1 d . . . . .
O5 O -0.03423(11) 0.52872(9) 0.33261(8) 0.0247(2) Uani 1 1 d . . . . .
O6 O -0.00593(11) 0.35233(9) 0.21301(7) 0.0223(2) Uani 1 1 d . . . . .
C1 C 0.44532(16) 0.53434(12) 0.13172(10) 0.0193(3) Uani 1 1 d . . . . .
H1A H 0.426232 0.453449 0.098350 0.023 Uiso 1 1 calc R . . . .
H1B H 0.546946 0.561099 0.152604 0.023 Uiso 1 1 calc R . . . .
C2 C 0.38805(15) 0.58496(11) 0.06912(9) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.24815(16) 0.54406(12) 0.01971(10) 0.0217(3) Uani 1 1 d . . . . .
H3 H 0.191673 0.488350 0.027757 0.026 Uiso 1 1 calc R . . . .
C4 C 0.19164(17) 0.58465(14) -0.04104(11) 0.0268(3) Uani 1 1 d . . . . .
H4 H 0.097999 0.556382 -0.073368 0.032 Uiso 1 1 calc R . . . .
C5 C 0.27485(18) 0.66755(14) -0.05365(11) 0.0280(4) Uani 1 1 d . . . . .
H5 H 0.237977 0.694184 -0.095286 0.034 Uiso 1 1 calc R . . . .
C6 C 0.41311(17) 0.71040(13) -0.00389(10) 0.0232(3) Uani 1 1 d . . . . .
H6 H 0.468356 0.766995 -0.011594 0.028 Uiso 1 1 calc R . . . .
C7 C 0.47109(15) 0.67018(11) 0.05765(9) 0.0170(3) Uani 1 1 d . . . . .
C8 C 0.62245(16) 0.71873(12) 0.10940(10) 0.0194(3) Uani 1 1 d . . . . .
H8A H 0.674491 0.659081 0.098506 0.023 Uiso 1 1 calc R . . . .
H8B H 0.665370 0.770500 0.087658 0.023 Uiso 1 1 calc R . . . .
C9 C 0.62111(15) 0.88765(11) 0.24026(9) 0.0169(3) Uani 1 1 d . . . . .
C10 C 0.71466(16) 0.96028(12) 0.21318(10) 0.0212(3) Uani 1 1 d . . . . .
C11 C 0.65842(19) 1.01481(13) 0.16294(11) 0.0281(4) Uani 1 1 d . . . . .
H11 H 0.561008 1.006203 0.145990 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7476(2) 1.08194(15) 0.13818(13) 0.0401(5) Uani 1 1 d . . . . .
H12 H 0.709910 1.118537 0.104740 0.048 Uiso 1 1 calc R . . . .
C13 C 0.8926(2) 1.09484(15) 0.16292(14) 0.0455(5) Uani 1 1 d . . . . .
H13 H 0.952085 1.140925 0.146938 0.055 Uiso 1 1 calc R . . . .
C14 C 0.9488(2) 1.03935(15) 0.21130(14) 0.0405(5) Uani 1 1 d . . . . .
H14 H 1.046217 1.047661 0.227488 0.049 Uiso 1 1 calc R . . . .
C15 C 0.86075(18) 0.97133(14) 0.23588(11) 0.0290(4) Uani 1 1 d . . . . .
H15 H 0.899038 0.932974 0.267542 0.035 Uiso 1 1 calc R . . . .
C16 C 0.53598(15) 0.91923(12) 0.29856(9) 0.0163(3) Uani 1 1 d . . . . .
C17 C 0.72345(15) 1.11031(11) 0.43247(9) 0.0171(3) Uani 1 1 d . . . . .
C18 C 0.82008(16) 1.18541(12) 0.41938(10) 0.0207(3) Uani 1 1 d . . . . .
H18 H 0.793173 1.212855 0.376405 0.025 Uiso 1 1 calc R . . . .
C19 C 0.95749(17) 1.21886(13) 0.47149(10) 0.0235(3) Uani 1 1 d . . . . .
H19 H 1.022481 1.270105 0.463814 0.028 Uiso 1 1 calc R . . . .
C20 C 1.00000(16) 1.17716(13) 0.53510(10) 0.0229(3) Uani 1 1 d . . . . .
C21 C 0.90069(17) 1.10079(13) 0.54585(10) 0.0222(3) Uani 1 1 d . . . . .
H21 H 0.927909 1.071798 0.587696 0.027 Uiso 1 1 calc R . . . .
C22 C 0.76279(16) 1.06734(12) 0.49564(10) 0.0198(3) Uani 1 1 d . . . . .
H22 H 0.697310 1.016968 0.503893 0.024 Uiso 1 1 calc R . . . .
C23 C 1.14902(18) 1.21532(15) 0.59181(13) 0.0336(4) Uani 1 1 d . . . . .
H23A H 1.169690 1.295258 0.625967 0.050 Uiso 1 1 calc GR . . . .
H23B H 1.213503 1.194663 0.552433 0.050 Uiso 1 1 calc GR . . . .
H23C H 1.158977 1.180405 0.633215 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.43537(15) 0.83697(12) 0.31491(9) 0.0167(3) Uani 1 1 d . . . . .
H24A H 0.429159 0.869743 0.378401 0.020 Uiso 1 1 calc R . . . .
H24B H 0.473350 0.770123 0.304285 0.020 Uiso 1 1 calc R . . . .
C25 C 0.28707(15) 0.80348(11) 0.25420(9) 0.0160(3) Uani 1 1 d . . . . .
C26 C 0.25160(16) 0.85104(12) 0.19375(10) 0.0199(3) Uani 1 1 d . . . . .
H26 H 0.319322 0.904857 0.191036 0.024 Uiso 1 1 calc R . . . .
C27 C 0.11737(16) 0.81996(13) 0.13739(11) 0.0240(3) Uani 1 1 d . . . . .
H27 H 0.096444 0.851636 0.096587 0.029 Uiso 1 1 calc R . . . .
C28 C 0.01536(16) 0.74201(13) 0.14219(11) 0.0233(3) Uani 1 1 d . . . . .
H28 H -0.075232 0.721886 0.105498 0.028 Uiso 1 1 calc R . . . .
C29 C 0.04838(16) 0.69388(12) 0.20180(10) 0.0205(3) Uani 1 1 d . . . . .
H29 H -0.020937 0.641613 0.205076 0.025 Uiso 1 1 calc R . . . .
C30 C 0.18369(15) 0.72219(11) 0.25716(9) 0.0161(3) Uani 1 1 d . . . . .
C31 C 0.21278(16) 0.66279(12) 0.31846(9) 0.0181(3) Uani 1 1 d . . . . .
H31A H 0.152620 0.680346 0.361845 0.022 Uiso 1 1 calc R . . . .
H31B H 0.310204 0.690729 0.352828 0.022 Uiso 1 1 calc R . . . .
C32 C 0.18715(15) 0.53658(12) 0.26556(9) 0.0169(3) Uani 1 1 d . . . . .
C33 C 0.15504(15) 0.42628(12) 0.37594(10) 0.0186(3) Uani 1 1 d . . . . .
C34 C 0.18862(18) 0.50477(13) 0.46647(10) 0.0256(3) Uani 1 1 d . . . . .
H34 H 0.149114 0.567940 0.484019 0.031 Uiso 1 1 calc R . . . .
C35 C 0.28187(19) 0.48754(14) 0.53025(11) 0.0304(4) Uani 1 1 d . . . . .
H35 H 0.303816 0.539276 0.591142 0.037 Uiso 1 1 calc R . . . .
C36 C 0.34320(17) 0.39438(14) 0.50491(11) 0.0263(3) Uani 1 1 d . . . . .
C37 C 0.30397(17) 0.31472(14) 0.41466(11) 0.0244(3) Uani 1 1 d . . . . .
H37 H 0.341179 0.250405 0.397499 0.029 Uiso 1 1 calc R . . . .
C38 C 0.21002(16) 0.32996(12) 0.34988(10) 0.0209(3) Uani 1 1 d . . . . .
H38 H 0.184094 0.276244 0.289607 0.025 Uiso 1 1 calc R . . . .
C39 C 0.45218(19) 0.37977(17) 0.57318(13) 0.0376(4) Uani 1 1 d . . . . .
H39A H 0.540706 0.429022 0.584591 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.463780 0.303580 0.549147 0.056 Uiso 1 1 calc GR . . . .
H39C H 0.421428 0.397427 0.629264 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.27289(15) 0.48895(12) 0.21139(9) 0.0167(3) Uani 1 1 d . . . . .
C41 C 0.27858(16) 0.36830(12) 0.16598(9) 0.0177(3) Uani 1 1 d . . . . .
C42 C 0.39265(17) 0.33394(13) 0.20211(10) 0.0229(3) Uani 1 1 d . . . . .
H42 H 0.462491 0.386468 0.251379 0.027 Uiso 1 1 calc R . . . .
C43 C 0.40322(19) 0.22260(14) 0.16554(11) 0.0278(4) Uani 1 1 d . . . . .
H43 H 0.478141 0.200005 0.191210 0.033 Uiso 1 1 calc R . . . .
C44 C 0.3012(2) 0.14504(13) 0.09032(11) 0.0297(4) Uani 1 1 d . . . . .
H44 H 0.307428 0.070064 0.065596 0.036 Uiso 1 1 calc R . . . .
C45 C 0.19027(19) 0.17875(13) 0.05200(11) 0.0279(4) Uani 1 1 d . . . . .
H45 H 0.123720 0.126696 0.000492 0.034 Uiso 1 1 calc R . . . .
C46 C 0.17749(17) 0.28999(12) 0.08991(10) 0.0222(3) Uani 1 1 d . . . . .
H46 H 0.101671 0.312005 0.064533 0.027 Uiso 1 1 calc R . . . .
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 C32 107.01(7) . . ?
O5 S1 C33 108.60(7) . . ?
O6 S1 O5 118.65(7) . . ?
O6 S1 C32 110.06(7) . . ?
O6 S1 C33 108.39(7) . . ?
C33 S1 C32 102.99(7) . . ?
O3 S2 C16 106.50(7) . . ?
O3 S2 C17 107.95(7) . . ?
O4 S2 O3 117.51(6) . . ?
O4 S2 C16 111.65(6) . . ?
O4 S2 C17 108.70(7) . . ?
C17 S2 C16 103.60(6) . . ?
C40 O1 C1 120.09(11) . . ?
C9 O2 C8 117.65(11) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 C2 110.89(11) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C3 C2 C1 118.87(13) . . ?
C3 C2 C7 118.78(13) . . ?
C7 C2 C1 122.34(13) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.31(14) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.84(15) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.51(14) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.10(14) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C8 121.52(12) . . ?
C6 C7 C2 119.43(14) . . ?
C6 C7 C8 119.05(13) . . ?
O2 C8 C7 110.61(11) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 C10 115.80(12) . . ?
C16 C9 O2 116.59(13) . . ?
C16 C9 C10 127.43(13) . . ?
C11 C10 C9 120.87(14) . . ?
C11 C10 C15 119.44(15) . . ?
C15 C10 C9 119.66(14) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.91(17) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.35(18) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.96(17) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.28(19) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.02(17) . . ?
C14 C15 H15 120.0 . . ?
C9 C16 S2 120.23(11) . . ?
C9 C16 C24 123.01(13) . . ?
C24 C16 S2 116.59(10) . . ?
C18 C17 S2 120.77(11) . . ?
C18 C17 C22 121.17(14) . . ?
C22 C17 S2 118.04(11) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.86(14) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.25(14) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 118.45(14) . . ?
C19 C20 C23 120.55(15) . . ?
C21 C20 C23 120.99(14) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.38(14) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.87(14) . . ?
C21 C22 H22 120.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 108.9 . . ?
C16 C24 H24B 108.9 . . ?
C16 C24 C25 113.53(11) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C26 C25 C24 121.16(13) . . ?
C26 C25 C30 118.45(13) . . ?
C30 C25 C24 120.38(12) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.52(14) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.72(14) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.66(14) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.25(14) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C31 122.61(13) . . ?
C29 C30 C25 119.36(13) . . ?
C29 C30 C31 118.03(13) . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.81(11) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 S1 116.38(10) . . ?
C40 C32 S1 121.98(11) . . ?
C40 C32 C31 121.03(13) . . ?
C34 C33 S1 119.44(11) . . ?
C34 C33 C38 120.76(14) . . ?
C38 C33 S1 119.47(11) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 118.97(15) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.20(15) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C37 118.84(14) . . ?
C35 C36 C39 121.10(15) . . ?
C37 C36 C39 120.05(16) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.80(15) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 120.3 . . ?
C37 C38 C33 119.30(14) . . ?
C37 C38 H38 120.3 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C41 116.33(12) . . ?
C32 C40 O1 114.17(12) . . ?
C32 C40 C41 128.72(13) . . ?
C42 C41 C40 117.34(13) . . ?
C46 C41 C40 123.44(13) . . ?
C46 C41 C42 119.23(13) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.82(15) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.45(15) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.23(15) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.44(15) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.77(14) . . ?
C45 C46 H46 120.1 . . ?
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 1.4382(11) . ?
S1 O6 1.4366(11) . ?
S1 C32 1.7706(15) . ?
S1 C33 1.7629(14) . ?
S2 O3 1.4445(11) . ?
S2 O4 1.4377(10) . ?
S2 C16 1.7824(14) . ?
S2 C17 1.7633(15) . ?
O1 C1 1.4492(17) . ?
O1 C40 1.3680(17) . ?
O2 C8 1.4510(17) . ?
O2 C9 1.3736(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.5084(19) . ?
C2 C3 1.393(2) . ?
C2 C7 1.399(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(2) . ?
C7 C8 1.504(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.484(2) . ?
C9 C16 1.343(2) . ?
C10 C11 1.391(2) . ?
C10 C15 1.395(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(2) . ?
C15 H15 0.9300 . ?
C16 C24 1.5073(19) . ?
C17 C18 1.387(2) . ?
C17 C22 1.392(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(2) . ?
C20 C21 1.395(2) . ?
C20 C23 1.504(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.5258(19) . ?
C25 C26 1.3922(19) . ?
C25 C30 1.403(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.395(2) . ?
C30 C31 1.5167(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.5171(19) . ?
C32 C40 1.348(2) . ?
C33 C34 1.389(2) . ?
C33 C38 1.389(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(2) . ?
C36 C37 1.389(2) . ?
C36 C39 1.508(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(2) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.4900(19) . ?
C41 C42 1.394(2) . ?
C41 C46 1.392(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.381(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(2) . ?
C46 H46 0.9300 . ?
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 C32 C40 O1 -170.38(9) . . . . ?
S1 C32 C40 C41 -1.0(2) . . . . ?
S1 C33 C34 C35 -171.26(13) . . . . ?
S1 C33 C38 C37 170.78(12) . . . . ?
S2 C16 C24 C25 91.62(13) . . . . ?
S2 C17 C18 C19 -179.48(11) . . . . ?
S2 C17 C22 C21 178.68(11) . . . . ?
O1 C1 C2 C3 -69.40(16) . . . . ?
O1 C1 C2 C7 111.75(15) . . . . ?
O1 C40 C41 C42 62.70(17) . . . . ?
O1 C40 C41 C46 -116.70(15) . . . . ?
O2 C9 C10 C11 118.60(15) . . . . ?
O2 C9 C10 C15 -59.38(18) . . . . ?
O2 C9 C16 S2 164.54(9) . . . . ?
O2 C9 C16 C24 -10.66(19) . . . . ?
O3 S2 C16 C9 -173.63(11) . . . . ?
O3 S2 C16 C24 1.86(12) . . . . ?
O3 S2 C17 C18 -134.64(12) . . . . ?
O3 S2 C17 C22 46.75(13) . . . . ?
O4 S2 C16 C9 56.88(13) . . . . ?
O4 S2 C16 C24 -127.62(10) . . . . ?
O4 S2 C17 C18 -6.16(14) . . . . ?
O4 S2 C17 C22 175.23(11) . . . . ?
O5 S1 C32 C31 21.44(12) . . . . ?
O5 S1 C32 C40 -167.45(11) . . . . ?
O5 S1 C33 C34 -29.75(14) . . . . ?
O5 S1 C33 C38 156.74(12) . . . . ?
O6 S1 C32 C31 151.65(10) . . . . ?
O6 S1 C32 C40 -37.24(13) . . . . ?
O6 S1 C33 C34 -159.92(12) . . . . ?
O6 S1 C33 C38 26.57(14) . . . . ?
C1 O1 C40 C32 -155.03(12) . . . . ?
C1 O1 C40 C41 34.18(17) . . . . ?
C1 C2 C3 C4 -177.72(13) . . . . ?
C1 C2 C7 C6 177.60(13) . . . . ?
C1 C2 C7 C8 -1.6(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C7 C8 O2 -65.38(16) . . . . ?
C3 C2 C7 C6 -1.2(2) . . . . ?
C3 C2 C7 C8 179.52(12) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C5 C6 C7 C2 0.1(2) . . . . ?
C5 C6 C7 C8 179.36(14) . . . . ?
C6 C7 C8 O2 115.38(14) . . . . ?
C7 C2 C3 C4 1.2(2) . . . . ?
C8 O2 C9 C10 -49.69(16) . . . . ?
C8 O2 C9 C16 134.76(13) . . . . ?
C9 O2 C8 C7 -87.18(14) . . . . ?
C9 C10 C11 C12 -179.82(14) . . . . ?
C9 C10 C15 C14 -179.66(14) . . . . ?
C9 C16 C24 C25 -93.02(16) . . . . ?
C10 C9 C16 S2 -10.4(2) . . . . ?
C10 C9 C16 C24 174.38(13) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C10 C15 C14 2.3(2) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C10 -1.2(2) . . . . ?
C15 C10 C11 C12 -1.8(2) . . . . ?
C16 S2 C17 C18 112.69(12) . . . . ?
C16 S2 C17 C22 -65.92(12) . . . . ?
C16 C9 C10 C11 -66.4(2) . . . . ?
C16 C9 C10 C15 115.61(17) . . . . ?
C16 C24 C25 C26 -2.96(19) . . . . ?
C16 C24 C25 C30 175.99(12) . . . . ?
C17 S2 C16 C9 -59.91(13) . . . . ?
C17 S2 C16 C24 115.58(10) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C18 C17 C22 C21 0.1(2) . . . . ?
C18 C19 C20 C21 -0.3(2) . . . . ?
C18 C19 C20 C23 -179.31(14) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C20 C21 C22 C17 0.7(2) . . . . ?
C22 C17 C18 C19 -0.9(2) . . . . ?
C23 C20 C21 C22 178.43(14) . . . . ?
C24 C25 C26 C27 179.15(13) . . . . ?
C24 C25 C30 C29 179.26(12) . . . . ?
C24 C25 C30 C31 -0.9(2) . . . . ?
C25 C26 C27 C28 1.3(2) . . . . ?
C25 C30 C31 C32 -121.04(14) . . . . ?
C26 C25 C30 C29 -1.8(2) . . . . ?
C26 C25 C30 C31 178.12(12) . . . . ?
C26 C27 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C30 -0.4(2) . . . . ?
C28 C29 C30 C25 1.9(2) . . . . ?
C28 C29 C30 C31 -178.00(13) . . . . ?
C29 C30 C31 C32 58.84(17) . . . . ?
C30 C25 C26 C27 0.2(2) . . . . ?
C30 C31 C32 S1 -119.32(11) . . . . ?
C30 C31 C32 C40 69.48(17) . . . . ?
C31 C32 C40 O1 0.33(18) . . . . ?
C31 C32 C40 C41 169.73(13) . . . . ?
C32 S1 C33 C34 83.48(14) . . . . ?
C32 S1 C33 C38 -90.03(13) . . . . ?
C32 C40 C41 C42 -106.52(18) . . . . ?
C32 C40 C41 C46 74.1(2) . . . . ?
C33 S1 C32 C31 -92.95(11) . . . . ?
C33 S1 C32 C40 78.17(13) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C34 C33 C38 C37 -2.6(2) . . . . ?
C34 C35 C36 C37 -3.3(3) . . . . ?
C34 C35 C36 C39 175.80(16) . . . . ?
C35 C36 C37 C38 2.8(2) . . . . ?
C36 C37 C38 C33 0.1(2) . . . . ?
C38 C33 C34 C35 2.2(2) . . . . ?
C39 C36 C37 C38 -176.30(15) . . . . ?
C40 O1 C1 C2 99.81(14) . . . . ?
C40 C41 C42 C43 177.98(14) . . . . ?
C40 C41 C46 C45 -179.60(14) . . . . ?
C41 C42 C43 C44 2.0(2) . . . . ?
C42 C41 C46 C45 1.0(2) . . . . ?
C42 C43 C44 C45 0.3(2) . . . . ?
C43 C44 C45 C46 -1.9(3) . . . . ?
C44 C45 C46 C41 1.2(2) . . . . ?
C46 C41 C42 C43 -2.6(2) . . . . ?
