#------------------------------------------------------------------------------
#$Date: 2022-10-20 03:39:49 +0300 (Thu, 20 Oct 2022) $
#$Revision: 278643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158946.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_7158946
loop_
_publ_author_name
'Hsueh, Nai-Chen'
'Chang, Meng-Yang'
_publ_section_title
;
 Tandem cyclocondensation of 1,3-bis-sulfonylpropan-2-ones with
 arylaldehydes. One-pot synthesis of tris-sulfonyl 3-arylphenols
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01703B
_journal_year                    2022
_chemical_formula_moiety         'C31 H24 O7 S3, C4 H8 O'
_chemical_formula_sum            'C35 H32 O8 S3'
_chemical_formula_weight         676.79
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-08 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                93.598(2)
_cell_angle_beta                 95.572(2)
_cell_angle_gamma                90.367(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3583(3)
_cell_length_b                   10.9812(3)
_cell_length_c                   17.0446(5)
_cell_measurement_reflns_used    17773
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7810
_cell_measurement_theta_min      1.8530
_cell_volume                     1553.84(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_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 0.997
_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   17.31    --   10.60   0.00 -60.00  358
  2  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00 120.00  234
  3  ω    -15.00 100.00   0.50   17.31    --   10.60  77.00  30.00  230
  4  ω    -79.00  36.00   0.50   17.31    --   10.60 -77.00-180.00  230
  5  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00-150.00  234
  6  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00   0.00  234
  7  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00  60.00  234
  8  ω    -20.00 100.00   0.50   17.31    --   10.60  57.00 -30.00  240
  9  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00-180.00  234
 10  ω    -17.00 100.00   0.50   17.31    --   10.60  82.00 -60.00  234
 11  ω     -3.00  23.00   0.50   17.31    --   10.60  82.00  90.00   52
 12  ω     62.00  95.00   0.50   17.31    --   10.60  82.00  90.00   66
;
_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      -0.0039647000
_diffrn_orient_matrix_UB_12      0.0615283000
_diffrn_orient_matrix_UB_13      -0.0103857000
_diffrn_orient_matrix_UB_21      0.0101138000
_diffrn_orient_matrix_UB_22      0.0200458000
_diffrn_orient_matrix_UB_23      0.0405711000
_diffrn_orient_matrix_UB_31      0.0845762000
_diffrn_orient_matrix_UB_32      0.0013085000
_diffrn_orient_matrix_UB_33      -0.0012121000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34076
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+2.3850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                5314
_reflns_number_total             6090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ob01703b2.cif
_cod_data_source_block           mc0207
_cod_database_code               7158946
_chemical_oxdiff_formula         'C28 H20 S2 O5'
_diffrn_oxdiff_digest_frames
;
014d74f33d386d624237653a4882dfc1f5000251ba1
;
_diffrn_oxdiff_digest_hkl
;
01653f38509abee61c0f17b83e708da243681a
;
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 1.996
_oxdiff_exptl_absorpt_empirical_full_min 0.471
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.24679(7) 1.03844(5) 0.77151(4) 0.01866(14) Uani 1 d . . .
S2 S 0.52705(7) 0.75287(5) 0.87948(3) 0.01609(14) Uani 1 d . . .
S3 S 0.84096(7) 0.74629(5) 0.60716(3) 0.01871(14) Uani 1 d . . .
O1 O 0.5428(2) 0.84130(15) 0.54119(9) 0.0196(4) Uani 1 d . . .
H1 H 0.4546 0.8634 0.5223 0.029 Uiso 1 calc . . GR
O2 O 0.3979(2) 1.07918(16) 0.81227(12) 0.0298(4) Uani 1 d . . .
O3 O 0.2018(2) 1.08264(16) 0.69449(11) 0.0293(4) Uani 1 d . . .
O4 O 0.3757(2) 0.78965(15) 0.90679(10) 0.0213(4) Uani 1 d . . .
O5 O 0.6693(2) 0.80882(15) 0.92040(10) 0.0212(4) Uani 1 d . . .
O6 O 0.9651(2) 0.68431(17) 0.65273(10) 0.0256(4) Uani 1 d . . .
O7 O 0.8821(2) 0.86625(16) 0.58344(10) 0.0236(4) Uani 1 d . . .
O8 O 0.3119(2) 0.92043(19) 0.44132(12) 0.0372(5) Uani 1 d . . .
C1 C 0.5345(3) 0.8165(2) 0.61338(13) 0.0162(5) Uani 1 d . . .
C2 C 0.3974(3) 0.8412(2) 0.65307(14) 0.0173(5) Uani 1 d . . .
H2 H 0.3061 0.8690 0.6243 0.021 Uiso 1 calc . . R
C3 C 0.3912(3) 0.8266(2) 0.73216(14) 0.0154(5) Uani 1 d . . .
C4 C 0.5240(3) 0.7742(2) 0.77599(13) 0.0147(5) Uani 1 d . . .
C5 C 0.6591(3) 0.7362(2) 0.73746(13) 0.0155(5) Uani 1 d . . .
C6 C 0.6664(3) 0.7631(2) 0.65829(13) 0.0166(5) Uani 1 d . . .
C7 C 0.2405(3) 0.8748(2) 0.76430(14) 0.0171(5) Uani 1 d . . .
H7A H 0.2317 0.8448 0.8160 0.021 Uiso 1 calc . . R
H7B H 0.1471 0.8462 0.7296 0.021 Uiso 1 calc . . R
C8 C 0.0923(3) 1.0735(2) 0.83252(14) 0.0184(5) Uani 1 d . . .
C9 C -0.0664(3) 1.0483(2) 0.80268(15) 0.0206(5) Uani 1 d . . .
H9 H -0.0905 1.0178 0.7507 0.025 Uiso 1 calc . . R
C10 C -0.1877(3) 1.0693(2) 0.85151(16) 0.0247(6) Uani 1 d . . .
H10 H -0.2943 1.0529 0.8326 0.030 Uiso 1 calc . . R
C11 C -0.1495(3) 1.1148(2) 0.92877(16) 0.0283(6) Uani 1 d . . .
H11 H -0.2307 1.1284 0.9618 0.034 Uiso 1 calc . . R
C12 C 0.0085(3) 1.1403(3) 0.95719(16) 0.0311(6) Uani 1 d . . .
H12 H 0.0325 1.1722 1.0089 0.037 Uiso 1 calc . . R
C13 C 0.1314(3) 1.1187(2) 0.90936(16) 0.0262(6) Uani 1 d . . .
H13 H 0.2380 1.1343 0.9286 0.031 Uiso 1 calc . . R
C14 C 0.5381(3) 0.5926(2) 0.88677(13) 0.0171(5) Uani 1 d . . .
C15 C 0.4239(3) 0.5184(2) 0.84234(14) 0.0196(5) Uani 1 d . . .
H15 H 0.3448 0.5520 0.8083 0.024 Uiso 1 calc . . R
C16 C 0.4293(3) 0.3934(2) 0.84945(15) 0.0235(5) Uani 1 d . . .
H16 H 0.3545 0.3423 0.8195 0.028 Uiso 1 calc . . R
C17 C 0.5464(3) 0.3443(2) 0.90127(15) 0.0249(6) Uani 1 d . . .
H17 H 0.5496 0.2605 0.9061 0.030 Uiso 1 calc . . R
C18 C 0.6583(3) 0.4197(2) 0.94573(15) 0.0247(6) Uani 1 d . . .
H18 H 0.7361 0.3861 0.9805 0.030 Uiso 1 calc . . R
C19 C 0.6556(3) 0.5453(2) 0.93904(14) 0.0205(5) Uani 1 d . . .
H19 H 0.7308 0.5962 0.9689 0.025 Uiso 1 calc . . R
C20 C 0.7877(3) 0.6595(2) 0.77757(13) 0.0161(5) Uani 1 d . . .
C21 C 0.7782(3) 0.5332(2) 0.76152(14) 0.0192(5) Uani 1 d . . .
H21 H 0.6960 0.4994 0.7260 0.023 Uiso 1 calc . . R
C22 C 0.8910(3) 0.4581(2) 0.79838(15) 0.0230(5) Uani 1 d . . .
H22 H 0.8833 0.3740 0.7882 0.028 Uiso 1 calc . . R
C23 C 1.0143(3) 0.5080(2) 0.85009(15) 0.0239(6) Uani 1 d . . .
H23 H 1.0892 0.4575 0.8753 0.029 Uiso 1 calc . . R
C24 C 1.0270(3) 0.6335(2) 0.86458(15) 0.0223(5) Uani 1 d . . .
H24 H 1.1121 0.6671 0.8984 0.027 Uiso 1 calc . . R
C25 C 0.9138(3) 0.7089(2) 0.82909(14) 0.0191(5) Uani 1 d . . .
H25 H 0.9220 0.7929 0.8397 0.023 Uiso 1 calc . . R
C26 C 0.7821(3) 0.6514(2) 0.52121(14) 0.0224(5) Uani 1 d . . .
C27 C 0.7437(5) 0.5314(3) 0.53030(18) 0.0504(10) Uani 1 d . . .
H27 H 0.7453 0.5027 0.5805 0.061 Uiso 1 calc . . R
C28 C 0.7027(6) 0.4537(3) 0.4642(2) 0.0672(13) Uani 1 d . . .
H28 H 0.6741 0.3729 0.4699 0.081 Uiso 1 calc . . R
C29 C 0.7042(5) 0.4964(3) 0.39011(18) 0.0466(9) Uani 1 d . . .
H29 H 0.6796 0.4437 0.3456 0.056 Uiso 1 calc . . R
C30 C 0.7421(4) 0.6168(3) 0.38143(16) 0.0331(7) Uani 1 d . . .
H30 H 0.7427 0.6449 0.3311 0.040 Uiso 1 calc . . R
C31 C 0.7791(3) 0.6961(3) 0.44694(15) 0.0262(6) Uani 1 d . . .
H31 H 0.8016 0.7779 0.4413 0.031 Uiso 1 calc . . R
C32 C 0.3870(3) 0.8862(2) 0.36682(15) 0.0227(5) Uani 1 d . . .
H32A H 0.5033 0.8917 0.3754 0.027 Uiso 1 calc . . R
H32B H 0.3497 0.9384 0.3251 0.027 Uiso 1 calc . . R
C33 C 0.3310(3) 0.7556(2) 0.34682(16) 0.0258(6) Uani 1 d . . .
H33A H 0.3941 0.6997 0.3787 0.031 Uiso 1 calc . . R
H33B H 0.3378 0.7323 0.2914 0.031 Uiso 1 calc . . R
C34 C 0.1563(3) 0.7573(2) 0.36632(16) 0.0254(6) Uani 1 d . . .
H34A H 0.0855 0.7821 0.3218 0.030 Uiso 1 calc . . R
H34B H 0.1224 0.6773 0.3800 0.030 Uiso 1 calc . . R
C35 C 0.1552(3) 0.8503(3) 0.43681(17) 0.0291(6) Uani 1 d . . .
H35A H 0.0650 0.9048 0.4292 0.035 Uiso 1 calc . . R
H35B H 0.1469 0.8092 0.4850 0.035 Uiso 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
O2 S1 O3 117.90(12) . . ?
O2 S1 C7 109.04(11) . . ?
O2 S1 C8 108.93(11) . . ?
O3 S1 C7 109.17(11) . . ?
O3 S1 C8 108.65(11) . . ?
C8 S1 C7 101.96(11) . . ?
O4 S2 C4 109.70(11) . . ?
O4 S2 C14 106.46(11) . . ?
O5 S2 O4 116.86(10) . . ?
O5 S2 C4 109.45(11) . . ?
O5 S2 C14 108.82(11) . . ?
C14 S2 C4 104.86(11) . . ?
O6 S3 O7 116.44(11) . . ?
O6 S3 C6 111.16(11) . . ?
O6 S3 C26 107.41(11) . . ?
O7 S3 C6 106.98(11) . . ?
O7 S3 C26 108.59(11) . . ?
C26 S3 C6 105.74(12) . . ?
C1 O1 H1 109.5 . . ?
C32 O8 C35 106.84(19) . . ?
O1 C1 C2 122.4(2) . . ?
O1 C1 C6 121.5(2) . . ?
C2 C1 C6 116.1(2) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 C1 123.4(2) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 C7 114.1(2) . . ?
C4 C3 C7 126.5(2) . . ?
C3 C4 S2 122.39(17) . . ?
C5 C4 S2 117.93(17) . . ?
C5 C4 C3 119.7(2) . . ?
C4 C5 C20 121.1(2) . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 C20 119.8(2) . . ?
C1 C6 S3 113.62(17) . . ?
C5 C6 S3 124.20(18) . . ?
C5 C6 C1 122.0(2) . . ?
S1 C7 H7A 109.7 . . ?
S1 C7 H7B 109.7 . . ?
C3 C7 S1 109.76(16) . . ?
C3 C7 H7A 109.7 . . ?
C3 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 S1 118.65(19) . . ?
C13 C8 S1 119.59(19) . . ?
C13 C8 C9 121.7(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 118.5(2) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 S2 118.75(18) . . ?
C15 C14 C19 121.7(2) . . ?
C19 C14 S2 119.46(19) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.4(2) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C5 117.9(2) . . ?
C25 C20 C5 123.0(2) . . ?
C25 C20 C21 119.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 S3 118.1(2) . . ?
C27 C26 C31 121.0(2) . . ?
C31 C26 S3 120.8(2) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 120.6 . . ?
C30 C31 C26 118.7(3) . . ?
C30 C31 H31 120.6 . . ?
O8 C32 H32A 111.1 . . ?
O8 C32 H32B 111.1 . . ?
O8 C32 C33 103.3(2) . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C32 C33 C34 103.2(2) . . ?
H33A C33 H33B 109.1 . . ?
C34 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 C33 104.6(2) . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
O8 C35 C34 106.2(2) . . ?
O8 C35 H35A 110.5 . . ?
O8 C35 H35B 110.5 . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
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 1.4359(19) . ?
S1 O3 1.4445(19) . ?
S1 C7 1.794(2) . ?
S1 C8 1.764(2) . ?
S2 O4 1.4410(18) . ?
S2 O5 1.4332(17) . ?
S2 C4 1.792(2) . ?
S2 C14 1.774(2) . ?
S3 O6 1.4361(18) . ?
S3 O7 1.4508(18) . ?
S3 C6 1.776(2) . ?
S3 C26 1.771(3) . ?
O1 H1 0.8200 . ?
O1 C1 1.285(3) . ?
O8 C32 1.498(3) . ?
O8 C35 1.508(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.430(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C3 C4 1.422(3) . ?
C3 C7 1.507(3) . ?
C4 C5 1.413(3) . ?
C5 C6 1.406(3) . ?
C5 C20 1.508(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.393(3) . ?
C8 C13 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C14 C19 1.387(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(3) . ?
C20 C25 1.389(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(4) . ?
C26 C31 1.384(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.514(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.528(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.528(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
