#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:01:31 +0300 (Wed, 05 May 2021) $
#$Revision: 264860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128001.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_7128001
loop_
_publ_author_name
'Wenger, John S.'
'Johnstone, Timothy C.'
_publ_section_title
;
 Unsupported monomeric stibine oxides (R₃SbO) remain
 undiscovered.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3484
_journal_page_last               3487
_journal_paper_doi               10.1039/d1cc00619c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C27 H34 O Sb, C6 H5 O3 S'
_chemical_formula_sum            'C33 H39 O4 S Sb'
_chemical_formula_weight         653.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.62251(11)
_cell_length_b                   16.92326(15)
_cell_length_c                   21.21101(15)
_cell_measurement_reflns_used    129747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.084
_cell_measurement_theta_min      1.967
_cell_volume                     5966.81(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            129747
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.084
_diffrn_reflns_theta_min         1.967
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.41.58a (Rigaku Oxford Diffraction, 2020)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       shard
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         15556
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0209
_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)+(0.0306P)²+2.0693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13467
_reflns_number_total             15556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00619c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7128001--7128003.cif.'
_cod_database_code               7128001
_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.
;
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.931
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
Sb1 Sb 0.17589(2) 0.44929(2) 0.14011(2) 0.01149(2) Uani 1 1 d . . . . .
O1 O 0.09538(4) 0.37493(4) 0.16378(3) 0.01670(10) Uani 1 1 d D . . . .
H1 H 0.0986(9) 0.3327(8) 0.1472(7) 0.025 Uiso 1 1 d D U . . .
C11 C 0.26418(5) 0.44172(5) 0.21151(4) 0.01331(12) Uani 1 1 d . . . . .
C12 C 0.30203(5) 0.51121(5) 0.23219(4) 0.01593(13) Uani 1 1 d . . . . .
C13 C 0.35120(5) 0.50650(5) 0.28542(4) 0.01834(14) Uani 1 1 d . . . . .
H13 H 0.376268 0.553168 0.300698 0.024(4) Uiso 1 1 calc R . . . .
C14 C 0.36459(5) 0.43538(6) 0.31678(4) 0.01708(13) Uani 1 1 d . . . . .
C15 C 0.33179(5) 0.36660(5) 0.29173(4) 0.01656(13) Uani 1 1 d . . . . .
H15 H 0.344094 0.317340 0.310918 0.023(3) Uiso 1 1 calc R . . . .
C16 C 0.28119(5) 0.36797(5) 0.23906(4) 0.01466(12) Uani 1 1 d . . . . .
C17 C 0.29412(6) 0.58897(6) 0.19837(6) 0.02543(18) Uani 1 1 d . . . . .
H17A H 0.292864 0.579764 0.152771 0.038 Uiso 1 1 calc R U . . .
H17B H 0.340119 0.622725 0.208862 0.038 Uiso 1 1 calc R U . . .
H17C H 0.244216 0.615085 0.211463 0.032(4) Uiso 1 1 calc R . . . .
C18 C 0.41337(6) 0.43303(7) 0.37638(5) 0.02447(18) Uani 1 1 d . . . . .
H18A H 0.457401 0.471372 0.373519 0.037 Uiso 1 1 calc R U . . .
H18B H 0.435625 0.379898 0.382163 0.037 Uiso 1 1 calc R U . . .
H18C H 0.378900 0.446285 0.412342 0.046(5) Uiso 1 1 calc R . . . .
C19 C 0.25033(6) 0.29070(5) 0.21358(5) 0.02257(17) Uani 1 1 d . . . . .
H19A H 0.196842 0.280032 0.231046 0.034 Uiso 1 1 calc R U . . .
H19B H 0.287180 0.248067 0.225572 0.034 Uiso 1 1 calc R U . . .
H19C H 0.246878 0.293676 0.167514 0.027(4) Uiso 1 1 calc R . . . .
C21 C 0.21656(5) 0.41615(5) 0.04912(4) 0.01398(12) Uani 1 1 d . . . . .
C22 C 0.29896(5) 0.40157(6) 0.03734(4) 0.01752(14) Uani 1 1 d . . . . .
C23 C 0.32063(5) 0.37737(6) -0.02332(4) 0.01997(15) Uani 1 1 d . . . . .
H23 H 0.375408 0.365322 -0.031732 0.026(4) Uiso 1 1 calc R . . . .
C24 C 0.26476(5) 0.37033(5) -0.07180(4) 0.01854(14) Uani 1 1 d . . . . .
C25 C 0.18366(5) 0.38422(5) -0.05837(4) 0.01720(14) Uani 1 1 d . . . . .
H25 H 0.144971 0.378609 -0.091029 0.022(3) Uiso 1 1 calc R . . . .
C26 C 0.15810(5) 0.40614(5) 0.00181(4) 0.01398(12) Uani 1 1 d . . . . .
C27 C 0.36513(5) 0.41127(8) 0.08546(5) 0.0267(2) Uani 1 1 d . . . . .
H27A H 0.368414 0.466786 0.098341 0.040 Uiso 1 1 calc R U . . .
H27B H 0.416515 0.394949 0.066934 0.040 Uiso 1 1 calc R U . . .
H27C H 0.353408 0.378359 0.122354 0.034(4) Uiso 1 1 calc R . . . .
C28 C 0.29184(7) 0.34912(7) -0.13743(4) 0.0267(2) Uani 1 1 d . . . . .
H28A H 0.296638 0.397292 -0.162786 0.040 Uiso 1 1 calc R U . . .
H28B H 0.252317 0.313678 -0.156816 0.040 Uiso 1 1 calc R U . . .
H28C H 0.344175 0.322582 -0.135370 0.041(5) Uiso 1 1 calc R . . . .
C29 C 0.06936(5) 0.41562(6) 0.01345(4) 0.01815(14) Uani 1 1 d . . . . .
H29A H 0.042130 0.427526 -0.026414 0.027 Uiso 1 1 calc R U . . .
H29B H 0.060489 0.458986 0.043267 0.027 Uiso 1 1 calc R U . . .
H29C H 0.047647 0.366521 0.031072 0.027(4) Uiso 1 1 calc R . . . .
C31 C 0.10987(5) 0.55572(5) 0.15266(4) 0.01423(12) Uani 1 1 d . . . . .
C32 C 0.06946(5) 0.56514(5) 0.21071(4) 0.01580(13) Uani 1 1 d . . . . .
C33 C 0.02816(5) 0.63583(6) 0.22150(4) 0.01990(15) Uani 1 1 d . . . . .
H33 H 0.001827 0.643310 0.260795 0.026(4) Uiso 1 1 calc R . . . .
C34 C 0.02437(6) 0.69572(6) 0.17643(5) 0.02258(16) Uani 1 1 d . . . . .
C35 C 0.06447(6) 0.68448(6) 0.11932(5) 0.02111(15) Uani 1 1 d . . . . .
H35 H 0.061428 0.724460 0.087970 0.026(4) Uiso 1 1 calc R . . . .
C36 C 0.10899(5) 0.61615(5) 0.10686(4) 0.01680(13) Uani 1 1 d . . . . .
C37 C 0.06772(6) 0.50317(6) 0.26198(4) 0.02076(16) Uani 1 1 d . . . . .
H37A H 0.034631 0.458426 0.248267 0.031 Uiso 1 1 calc R U . . .
H37B H 0.044789 0.525982 0.300458 0.031 Uiso 1 1 calc R U . . .
H37C H 0.122606 0.484900 0.270472 0.031(4) Uiso 1 1 calc R . . . .
C38 C -0.02119(9) 0.77102(7) 0.18918(7) 0.0385(3) Uani 1 1 d . . . . .
H38A H -0.065521 0.776007 0.158979 0.058 Uiso 1 1 calc R U . . .
H38B H 0.015167 0.816262 0.184718 0.058 Uiso 1 1 calc R U . . .
H38C H -0.042859 0.769771 0.232138 0.083(8) Uiso 1 1 calc R . . . .
C39 C 0.15592(7) 0.61241(6) 0.04634(5) 0.02543(18) Uani 1 1 d . . . . .
H39A H 0.213631 0.612968 0.055755 0.038 Uiso 1 1 calc R U . . .
H39B H 0.142371 0.658144 0.020054 0.038 Uiso 1 1 calc R U . . .
H39C H 0.142330 0.563693 0.023745 0.071(7) Uiso 1 1 calc R . . . .
S1 S 0.04721(2) 0.18996(2) 0.08278(2) 0.01824(4) Uani 1 1 d . . . . .
O2 O 0.11006(4) 0.23343(4) 0.11725(4) 0.02359(13) Uani 1 1 d . . . . .
O3 O -0.01654(4) 0.24115(5) 0.05982(4) 0.02752(15) Uani 1 1 d . . . . .
O4 O 0.01829(6) 0.12121(5) 0.11675(4) 0.03058(17) Uani 1 1 d . . . . .
C41 C 0.09710(5) 0.15264(5) 0.01481(4) 0.01543(12) Uani 1 1 d . . . . .
C42 C 0.06735(5) 0.08429(5) -0.01328(4) 0.01959(15) Uani 1 1 d . . . . .
H42 H 0.022583 0.057796 0.004836 0.030(4) Uiso 1 1 calc R . . . .
C43 C 0.10282(6) 0.05460(6) -0.06771(5) 0.02299(17) Uani 1 1 d . . . . .
H43 H 0.081945 0.008328 -0.087087 0.035(4) Uiso 1 1 calc R . . . .
C44 C 0.16911(6) 0.09300(7) -0.09369(5) 0.02367(17) Uani 1 1 d . . . . .
H44 H 0.193875 0.072758 -0.130685 0.029(4) Uiso 1 1 calc R . . . .
C45 C 0.19892(6) 0.16106(6) -0.06533(5) 0.02443(17) Uani 1 1 d . . . . .
H45 H 0.244168 0.187139 -0.083106 0.033(4) Uiso 1 1 calc R . . . .
C46 C 0.16309(6) 0.19134(6) -0.01114(5) 0.02075(15) Uani 1 1 d . . . . .
H46 H 0.183521 0.237996 0.007935 0.025 Uiso 1 1 calc R U . . .
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'
Sb Sb -0.5866 1.5461 '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
O1 Sb1 C11 105.02(3) . . ?
O1 Sb1 C21 106.81(3) . . ?
C11 Sb1 C21 114.51(3) . . ?
O1 Sb1 C31 99.44(3) . . ?
C11 Sb1 C31 108.67(3) . . ?
C21 Sb1 C31 120.17(3) . . ?
Sb1 O1 H1 115.4(11) . . ?
C12 C11 C16 121.55(7) . . ?
C12 C11 Sb1 118.98(6) . . ?
C16 C11 Sb1 119.41(6) . . ?
C13 C12 C11 117.85(8) . . ?
C13 C12 C17 119.13(8) . . ?
C11 C12 C17 122.99(8) . . ?
C14 C13 C12 121.95(8) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 118.55(8) . . ?
C15 C14 C18 120.72(9) . . ?
C13 C14 C18 120.73(9) . . ?
C14 C15 C16 121.81(8) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 117.86(7) . . ?
C15 C16 C19 118.52(8) . . ?
C11 C16 C19 123.58(7) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 121.47(7) . . ?
C26 C21 Sb1 117.43(5) . . ?
C22 C21 Sb1 121.05(6) . . ?
C23 C22 C21 117.61(8) . . ?
C23 C22 C27 117.81(8) . . ?
C21 C22 C27 124.57(8) . . ?
C24 C23 C22 122.26(8) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 118.62(8) . . ?
C23 C24 C28 120.27(8) . . ?
C25 C24 C28 121.11(9) . . ?
C26 C25 C24 121.65(8) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 118.30(7) . . ?
C25 C26 C29 118.49(7) . . ?
C21 C26 C29 123.19(7) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 120.93(8) . . ?
C36 C31 Sb1 122.23(6) . . ?
C32 C31 Sb1 116.77(6) . . ?
C33 C32 C31 118.23(8) . . ?
C33 C32 C37 117.82(7) . . ?
C31 C32 C37 123.95(8) . . ?
C34 C33 C32 122.13(8) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.32(8) . . ?
C33 C34 C38 120.94(10) . . ?
C35 C34 C38 120.74(10) . . ?
C34 C35 C36 121.97(9) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.36(8) . . ?
C35 C36 C39 118.08(8) . . ?
C31 C36 C39 123.52(8) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 S1 O3 113.76(5) . . ?
O4 S1 O2 112.92(5) . . ?
O3 S1 O2 112.72(5) . . ?
O4 S1 C41 105.80(4) . . ?
O3 S1 C41 106.26(4) . . ?
O2 S1 C41 104.42(4) . . ?
C46 C41 C42 120.14(8) . . ?
C46 C41 S1 121.40(7) . . ?
C42 C41 S1 118.44(6) . . ?
C43 C42 C41 120.34(8) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.69(9) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.81(9) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.63(9) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.39(9) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
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
Sb1 O1 1.9044(6) . ?
Sb1 C11 2.1129(8) . ?
Sb1 C21 2.1205(8) . ?
Sb1 C31 2.1259(8) . ?
O1 H1 0.798(13) . ?
C11 C12 1.4040(11) . ?
C11 C16 1.4069(11) . ?
C12 C13 1.3960(12) . ?
C12 C17 1.5045(13) . ?
C13 C14 1.3930(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.3910(13) . ?
C14 C18 1.5024(12) . ?
C15 C16 1.3985(11) . ?
C15 H15 0.9500 . ?
C16 C19 1.5051(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.4070(11) . ?
C21 C22 1.4139(11) . ?
C22 C23 1.3976(12) . ?
C22 C27 1.5094(13) . ?
C23 C24 1.3907(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.3978(12) . ?
C24 C28 1.5063(12) . ?
C25 C26 1.3956(11) . ?
C25 H25 0.9500 . ?
C26 C29 1.5042(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C36 1.4105(12) . ?
C31 C32 1.4116(11) . ?
C32 C33 1.3982(12) . ?
C32 C37 1.5111(13) . ?
C33 C34 1.3946(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.3956(14) . ?
C34 C38 1.5070(14) . ?
C35 C36 1.3981(13) . ?
C35 H35 0.9500 . ?
C36 C39 1.5035(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
S1 O4 1.4505(8) . ?
S1 O3 1.4527(8) . ?
S1 O2 1.4720(7) . ?
S1 C41 1.7792(9) . ?
C41 C46 1.3910(12) . ?
C41 C42 1.3919(12) . ?
C42 C43 1.3903(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.3929(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.3907(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.3923(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
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
C16 C11 C12 C13 -6.44(12) . . . . ?
Sb1 C11 C12 C13 170.78(6) . . . . ?
C16 C11 C12 C17 171.38(9) . . . . ?
Sb1 C11 C12 C17 -11.41(12) . . . . ?
C11 C12 C13 C14 1.50(13) . . . . ?
C17 C12 C13 C14 -176.40(9) . . . . ?
C12 C13 C14 C15 4.03(13) . . . . ?
C12 C13 C14 C18 -175.94(8) . . . . ?
C13 C14 C15 C16 -4.89(13) . . . . ?
C18 C14 C15 C16 175.08(8) . . . . ?
C14 C15 C16 C11 0.17(12) . . . . ?
C14 C15 C16 C19 178.03(8) . . . . ?
C12 C11 C16 C15 5.63(12) . . . . ?
Sb1 C11 C16 C15 -171.58(6) . . . . ?
C12 C11 C16 C19 -172.12(9) . . . . ?
Sb1 C11 C16 C19 10.68(11) . . . . ?
C26 C21 C22 C23 0.51(13) . . . . ?
Sb1 C21 C22 C23 177.86(7) . . . . ?
C26 C21 C22 C27 179.74(9) . . . . ?
Sb1 C21 C22 C27 -2.90(13) . . . . ?
C21 C22 C23 C24 2.40(14) . . . . ?
C27 C22 C23 C24 -176.89(10) . . . . ?
C22 C23 C24 C25 -3.22(15) . . . . ?
C22 C23 C24 C28 176.03(10) . . . . ?
C23 C24 C25 C26 1.13(14) . . . . ?
C28 C24 C25 C26 -178.12(9) . . . . ?
C24 C25 C26 C21 1.63(13) . . . . ?
C24 C25 C26 C29 -176.63(9) . . . . ?
C22 C21 C26 C25 -2.46(13) . . . . ?
Sb1 C21 C26 C25 -179.91(6) . . . . ?
C22 C21 C26 C29 175.71(8) . . . . ?
Sb1 C21 C26 C29 -1.73(11) . . . . ?
C36 C31 C32 C33 0.33(13) . . . . ?
Sb1 C31 C32 C33 177.47(7) . . . . ?
C36 C31 C32 C37 -179.99(8) . . . . ?
Sb1 C31 C32 C37 -2.85(11) . . . . ?
C31 C32 C33 C34 1.48(14) . . . . ?
C37 C32 C33 C34 -178.22(9) . . . . ?
C32 C33 C34 C35 -1.07(15) . . . . ?
C32 C33 C34 C38 179.48(11) . . . . ?
C33 C34 C35 C36 -1.20(15) . . . . ?
C38 C34 C35 C36 178.25(11) . . . . ?
C34 C35 C36 C31 2.93(14) . . . . ?
C34 C35 C36 C39 -174.80(10) . . . . ?
C32 C31 C36 C35 -2.47(13) . . . . ?
Sb1 C31 C36 C35 -179.44(7) . . . . ?
C32 C31 C36 C39 175.13(9) . . . . ?
Sb1 C31 C36 C39 -1.84(13) . . . . ?
O4 S1 C41 C46 -147.64(8) . . . . ?
O3 S1 C41 C46 91.12(8) . . . . ?
O2 S1 C41 C46 -28.25(9) . . . . ?
O4 S1 C41 C42 34.00(9) . . . . ?
O3 S1 C41 C42 -87.25(8) . . . . ?
O2 S1 C41 C42 153.38(7) . . . . ?
C46 C41 C42 C43 -0.58(14) . . . . ?
S1 C41 C42 C43 177.81(8) . . . . ?
C41 C42 C43 C44 0.83(15) . . . . ?
C42 C43 C44 C45 -0.51(16) . . . . ?
C43 C44 C45 C46 -0.06(16) . . . . ?
C42 C41 C46 C45 0.01(14) . . . . ?
S1 C41 C46 C45 -178.33(8) . . . . ?
C44 C45 C46 C41 0.31(16) . . . . ?
