#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/55/4025557.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_4025557
loop_
_publ_author_name
'Hikaru Yanai'
'Yasuhiro Yoshino'
'Arata Takahashi'
'Takeo Taguchi'
_publ_contact_author_address
;
School of Pharmacy, Tokyo University of Pharmacy and Life Sciences,
1432-1 Horinouchi, Hachioji, Tokyo 192-0392, Japan
;
_publ_contact_author_email       yanai@toyaku.ac.jp
_publ_contact_author_name        'Hikaru Yanai'
_publ_section_title
;
 Carbon Acid Induced Mukaiyama Aldol Type Reaction of Sterically Hindered
 Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5375
_journal_page_last               5378
_journal_paper_doi               10.1021/jo100915e
_journal_volume                  75
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H28 O3 S Si'
_chemical_formula_sum            'C16 H28 O3 S Si'
_chemical_formula_weight         328.53
_chemical_melting_point          95.2
_chemical_name_systematic
; 
(R*)-5-((3R*,4R*)-4-(tert-butyldimethylsilyloxy)-
3-methyltetrahydro-2H-thiopyran-4-yl)furan-2(5H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '03 Mar 10'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.5640(10)
_cell_angle_beta                 92.9930(10)
_cell_angle_gamma                99.9130(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8568(9)
_cell_length_b                   9.3124(10)
_cell_length_c                   12.7551(14)
_cell_measurement_temperature    90
_cell_volume                     912.71(17)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10625
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Crystal Faces plugin in Bruker APEX2 software
;
_exptl_crystal_colour            Cololess
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     580
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0348
_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)+(0.0419P)²+0.2818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3590
_reflns_number_total             4160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100915e_si_003.cif
_cod_data_source_block           3e-Si-maj
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4025557
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.70520(18) 0.10094(15) 0.94277(10) 0.0254(3) Uani 1 1 d U . .
H11A H 0.8080 0.1596 0.9826 0.038 Uiso 1 1 calc R . .
H11B H 0.6655 0.0135 0.9780 0.038 Uiso 1 1 calc R . .
H11C H 0.6130 0.1594 0.9394 0.038 Uiso 1 1 calc R . .
C12 C 0.93421(17) -0.06823(15) 0.81440(11) 0.0240(3) Uani 1 1 d U . .
H12A H 0.9657 -0.0969 0.7430 0.036 Uiso 1 1 calc R . .
H12B H 0.8922 -0.1563 0.8484 0.036 Uiso 1 1 calc R . .
H12C H 1.0361 -0.0108 0.8559 0.036 Uiso 1 1 calc R . .
C13 C 0.56161(15) -0.06059(14) 0.72499(10) 0.0178(2) Uani 1 1 d U . .
C14 C 0.42421(17) 0.03735(16) 0.71467(12) 0.0269(3) Uani 1 1 d U . .
H14A H 0.4716 0.1231 0.6796 0.040 Uiso 1 1 calc R . .
H14B H 0.3917 0.0697 0.7851 0.040 Uiso 1 1 calc R . .
H14C H 0.3217 -0.0183 0.6728 0.040 Uiso 1 1 calc R . .
C15 C 0.61132(18) -0.11075(16) 0.61418(10) 0.0253(3) Uani 1 1 d U . .
H15A H 0.5087 -0.1671 0.5728 0.038 Uiso 1 1 calc R . .
H15B H 0.6999 -0.1724 0.6201 0.038 Uiso 1 1 calc R . .
H15C H 0.6571 -0.0247 0.5789 0.038 Uiso 1 1 calc R . .
C16 C 0.48248(17) -0.19594(14) 0.77721(10) 0.0231(3) Uani 1 1 d U . .
H16A H 0.3834 -0.2515 0.7322 0.035 Uiso 1 1 calc R . .
H16B H 0.4438 -0.1647 0.8462 0.035 Uiso 1 1 calc R . .
H16C H 0.5697 -0.2581 0.7865 0.035 Uiso 1 1 calc R . .
C1A C 0.9432(8) 0.3098(6) 0.7393(2) 0.0138(6) Uani 0.7754(12) 1 d PDU A 1
C2A C 0.9972(2) 0.39136(17) 0.85231(12) 0.0172(3) Uani 0.7754(12) 1 d PU A 1
H2 H 0.8913 0.4145 0.8856 0.021 Uiso 0.7754(12) 1 calc PR A 1
C3A C 1.1311(2) 0.52889(18) 0.86011(13) 0.0209(3) Uani 0.7754(12) 1 d PU A 1
H3 H 1.1175 0.6154 0.8292 0.025 Uiso 0.7754(12) 1 calc PR A 1
C4A C 1.2708(2) 0.51139(19) 0.91660(14) 0.0217(4) Uani 0.7754(12) 1 d PU A 1
H4 H 1.3733 0.5825 0.9327 0.026 Uiso 0.7754(12) 1 calc PR A 1
C5A C 1.2392(8) 0.3584(4) 0.9513(5) 0.0167(7) Uani 0.7754(12) 1 d PU A 1
C6A C 0.8782(2) 0.41777(18) 0.66809(12) 0.0194(3) Uani 0.7754(12) 1 d PDU A 1
H6 H 0.9764 0.4996 0.6613 0.023 Uiso 0.7754(12) 1 calc PR A 1
C7A C 0.8182(3) 0.3394(3) 0.55788(18) 0.0217(5) Uani 0.7754(12) 1 d PDU A 1
H7A H 0.7685 0.4079 0.5156 0.026 Uiso 0.7754(12) 1 calc PR A 1
H7B H 0.7249 0.2554 0.5647 0.026 Uiso 0.7754(12) 1 calc PR A 1
C8A C 1.0624(2) 0.16802(18) 0.58658(12) 0.0191(3) Uani 0.7754(12) 1 d PDU A 1
H8A H 0.9716 0.0820 0.5931 0.023 Uiso 0.7754(12) 1 calc PR A 1
H8B H 1.1671 0.1314 0.5637 0.023 Uiso 0.7754(12) 1 calc PR A 1
C9A C 1.1048(2) 0.25778(17) 0.69409(12) 0.0166(3) Uani 0.7754(12) 1 d PDU A 1
H9A H 1.1945 0.3445 0.6874 0.020 Uiso 0.7754(12) 1 calc PR A 1
H9B H 1.1528 0.1977 0.7441 0.020 Uiso 0.7754(12) 1 calc PR A 1
C10A C 0.7284(3) 0.4831(2) 0.71355(16) 0.0296(4) Uani 0.7754(12) 1 d PU A 1
H10A H 0.6912 0.5500 0.6659 0.044 Uiso 0.7754(12) 1 calc PR A 1
H10B H 0.7668 0.5372 0.7829 0.044 Uiso 0.7754(12) 1 calc PR A 1
H10C H 0.6314 0.4041 0.7210 0.044 Uiso 0.7754(12) 1 calc PR A 1
C1B C 0.954(3) 0.316(2) 0.7329(7) 0.0211(19) Uani 0.2246(12) 1 d PDU A 2
C2B C 1.1201(7) 0.2888(6) 0.7731(4) 0.0186(11) Uani 0.2246(12) 1 d PU A 2
H2BA H 1.1528 0.2044 0.7289 0.022 Uiso 0.2246(12) 1 calc PR A 2
C3B C 1.2592(8) 0.4215(7) 0.7749(5) 0.0262(13) Uani 0.2246(12) 1 d PU A 2
H3BA H 1.2924 0.4700 0.7150 0.031 Uiso 0.2246(12) 1 calc PR A 2
C4B C 1.3294(9) 0.4612(8) 0.8733(6) 0.0280(13) Uani 0.2246(12) 1 d PU A 2
H4BA H 1.4274 0.5365 0.8915 0.034 Uiso 0.2246(12) 1 calc PR A 2
C5B C 1.247(3) 0.3840(18) 0.9420(17) 0.020(2) Uani 0.2246(12) 1 d PU A 2
C6B C 0.9427(7) 0.3516(6) 0.6182(4) 0.0209(11) Uani 0.2246(12) 1 d PDU A 2
H6BA H 1.0125 0.4519 0.6169 0.025 Uiso 0.2246(12) 1 calc PR A 2
C7B C 0.7594(9) 0.3563(9) 0.5726(6) 0.0220(16) Uani 0.2246(12) 1 d PDU A 2
H7BA H 0.6872 0.2580 0.5723 0.026 Uiso 0.2246(12) 1 calc PR A 2
H7BB H 0.7655 0.3786 0.4984 0.026 Uiso 0.2246(12) 1 calc PR A 2
C8B C 0.6788(7) 0.4304(7) 0.7734(4) 0.0244(12) Uani 0.2246(12) 1 d PDU A 2
H8BA H 0.6385 0.5005 0.8257 0.029 Uiso 0.2246(12) 1 calc PR A 2
H8BB H 0.6044 0.3334 0.7746 0.029 Uiso 0.2246(12) 1 calc PR A 2
C9B C 0.8669(7) 0.4193(6) 0.8055(4) 0.0212(11) Uani 0.2246(12) 1 d PDU A 2
H9BA H 0.8702 0.3869 0.8772 0.025 Uiso 0.2246(12) 1 calc PR A 2
H9BB H 0.9376 0.5189 0.8104 0.025 Uiso 0.2246(12) 1 calc PR A 2
C10B C 1.0273(8) 0.2454(7) 0.5456(5) 0.0247(13) Uani 0.2246(12) 1 d PU A 2
H10D H 1.0225 0.2728 0.4734 0.037 Uiso 0.2246(12) 1 calc PR A 2
H10E H 0.9646 0.1450 0.5463 0.037 Uiso 0.2246(12) 1 calc PR A 2
H10F H 1.1484 0.2511 0.5711 0.037 Uiso 0.2246(12) 1 calc PR A 2
O1 O 0.81290(11) 0.18804(10) 0.74025(7) 0.0231(2) Uani 1 1 d U . .
O2A O 1.07583(18) 0.29660(15) 0.91577(11) 0.0181(3) Uani 0.7754(12) 1 d PU A 1
O3A O 1.33270(19) 0.30242(16) 1.00302(11) 0.0292(3) Uani 0.7754(12) 1 d PU A 1
O2B O 1.1201(6) 0.2597(5) 0.8829(4) 0.0177(9) Uani 0.2246(12) 1 d PU A 2
O3B O 1.2636(7) 0.3575(6) 1.0364(4) 0.0300(11) Uani 0.2246(12) 1 d PU A 2
S1A S 0.98815(6) 0.27319(5) 0.48743(4) 0.02563(14) Uani 0.7754(12) 1 d PDU A 1
S1B S 0.6551(2) 0.48954(19) 0.64409(14) 0.0361(5) Uani 0.2246(12) 1 d PDU A 2
Si1 Si 0.76046(4) 0.04452(4) 0.80669(3) 0.01610(10) Uani 1 1 d U A .
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'
Si Si 0.0817 0.0704 '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
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C15 108.87(10) . . ?
C16 C13 C14 108.40(10) . . ?
C15 C13 C14 108.97(11) . . ?
C16 C13 Si1 110.61(9) . . ?
C15 C13 Si1 109.77(8) . . ?
C14 C13 Si1 110.18(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C1A C6A 109.0(4) . . ?
O1 C1A C9A 108.6(3) . . ?
C6A C1A C9A 109.8(2) . . ?
O1 C1A C2A 112.3(2) . . ?
C6A C1A C2A 108.8(3) . . ?
C9A C1A C2A 108.3(4) . . ?
O2A C2A C3A 103.74(13) . . ?
O2A C2A C1A 109.14(15) . . ?
C3A C2A C1A 116.9(3) . . ?
O2A C2A H2 108.9 . . ?
C3A C2A H2 108.9 . . ?
C1A C2A H2 108.9 . . ?
C4A C3A C2A 109.75(15) . . ?
C4A C3A H3 125.1 . . ?
C2A C3A H3 125.1 . . ?
C3A C4A C5A 108.3(3) . . ?
C3A C4A H4 125.8 . . ?
C5A C4A H4 125.8 . . ?
O3A C5A O2A 124.8(3) . . ?
O3A C5A C4A 128.5(4) . . ?
O2A C5A C4A 106.6(4) . . ?
C10A C6A C7A 108.67(15) . . ?
C10A C6A C1A 112.31(18) . . ?
C7A C6A C1A 110.1(2) . . ?
C10A C6A H6 108.6 . . ?
C7A C6A H6 108.6 . . ?
C1A C6A H6 108.6 . . ?
C6A C7A S1A 114.05(14) . . ?
C6A C7A H7A 108.7 . . ?
S1A C7A H7A 108.7 . . ?
C6A C7A H7B 108.7 . . ?
S1A C7A H7B 108.7 . . ?
H7A C7A H7B 107.6 . . ?
C9A C8A S1A 112.34(11) . . ?
C9A C8A H8A 109.1 . . ?
S1A C8A H8A 109.1 . . ?
C9A C8A H8B 109.1 . . ?
S1A C8A H8B 109.1 . . ?
H8A C8A H8B 107.9 . . ?
C8A C9A C1A 112.3(2) . . ?
C8A C9A H9A 109.2 . . ?
C1A C9A H9A 109.2 . . ?
C8A C9A H9B 109.2 . . ?
C1A C9A H9B 109.2 . . ?
H9A C9A H9B 107.9 . . ?
C6A C10A H10A 109.5 . . ?
C6A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C6A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C2B C1B O1 111.3(9) . . ?
C2B C1B C6B 116.0(12) . . ?
O1 C1B C6B 106.4(14) . . ?
C2B C1B C9B 116.0(12) . . ?
O1 C1B C9B 92.7(11) . . ?
C6B C1B C9B 111.7(7) . . ?
O2B C2B C1B 112.3(6) . . ?
O2B C2B C3B 103.3(5) . . ?
C1B C2B C3B 111.6(10) . . ?
O2B C2B H2BA 109.8 . . ?
C1B C2B H2BA 109.8 . . ?
C3B C2B H2BA 109.8 . . ?
C4B C3B C2B 109.7(5) . . ?
C4B C3B H3BA 125.1 . . ?
C2B C3B H3BA 125.1 . . ?
C5B C4B C3B 112.1(10) . . ?
C5B C4B H4BA 123.9 . . ?
C3B C4B H4BA 123.9 . . ?
O3B C5B C4B 140.7(17) . . ?
O3B C5B O2B 108.0(12) . . ?
C4B C5B O2B 108.6(14) . . ?
C1B C6B C7B 114.8(10) . . ?
C1B C6B C10B 111.2(6) . . ?
C7B C6B C10B 110.0(5) . . ?
C1B C6B H6BA 106.8 . . ?
C7B C6B H6BA 106.8 . . ?
C10B C6B H6BA 106.8 . . ?
C6B C7B S1B 114.0(5) . . ?
C6B C7B H7BA 108.7 . . ?
S1B C7B H7BA 108.7 . . ?
C6B C7B H7BB 108.7 . . ?
S1B C7B H7BB 108.7 . . ?
H7BA C7B H7BB 107.6 . . ?
C9B C8B S1B 112.5(4) . . ?
C9B C8B H8BA 109.1 . . ?
S1B C8B H8BA 109.1 . . ?
C9B C8B H8BB 109.1 . . ?
S1B C8B H8BB 109.1 . . ?
H8BA C8B H8BB 107.8 . . ?
C8B C9B C1B 116.9(10) . . ?
C8B C9B H9BA 108.1 . . ?
C1B C9B H9BA 108.1 . . ?
C8B C9B H9BB 108.1 . . ?
C1B C9B H9BB 108.1 . . ?
H9BA C9B H9BB 107.3 . . ?
C6B C10B H10D 109.5 . . ?
C6B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C6B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C1A O1 C1B 3.1(4) . . ?
C1A O1 Si1 140.25(16) . . ?
C1B O1 Si1 142.1(5) . . ?
C5A O2A C2A 111.4(2) . . ?
C2B O2B C5B 105.4(8) . . ?
C8A S1A C7A 98.16(10) . . ?
C8B S1B C7B 98.2(4) . . ?
O1 Si1 C11 111.40(6) . . ?
O1 Si1 C12 112.97(6) . . ?
C11 Si1 C12 108.95(6) . . ?
O1 Si1 C13 101.62(5) . . ?
C11 Si1 C13 110.62(6) . . ?
C12 Si1 C13 111.15(6) . . ?
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
C11 Si1 1.8595(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.8642(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.5346(17) . ?
C13 C15 1.5365(17) . ?
C13 C14 1.5369(18) . ?
C13 Si1 1.8949(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1A O1 1.392(7) . ?
C1A C6A 1.550(3) . ?
C1A C9A 1.553(4) . ?
C1A C2A 1.565(5) . ?
C2A O2A 1.445(2) . ?
C2A C3A 1.502(2) . ?
C2A H2 1.0000 . ?
C3A C4A 1.324(2) . ?
C3A H3 0.9500 . ?
C4A C5A 1.516(4) . ?
C4A H4 0.9500 . ?
C5A O3A 1.181(6) . ?
C5A O2A 1.349(6) . ?
C6A C10A 1.530(2) . ?
C6A C7A 1.531(3) . ?
C6A H6 1.0000 . ?
C7A S1A 1.809(2) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A C9A 1.525(2) . ?
C8A S1A 1.8051(18) . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C1B C2B 1.45(2) . ?
C1B O1 1.50(3) . ?
C1B C6B 1.532(7) . ?
C1B C9B 1.537(7) . ?
C2B O2B 1.451(7) . ?
C2B C3B 1.499(8) . ?
C2B H2BA 1.0000 . ?
C3B C4B 1.337(9) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.31(2) . ?
C4B H4BA 0.9500 . ?
C5B O3B 1.26(2) . ?
C5B O2B 1.503(19) . ?
C6B C7B 1.534(6) . ?
C6B C10B 1.546(8) . ?
C6B H6BA 1.0000 . ?
C7B S1B 1.803(6) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C9B 1.536(6) . ?
C8B S1B 1.799(5) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
O1 Si1 1.6556(9) . ?
