#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:03:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178418 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/39/4023917.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_4023917
loop_
_publ_author_name
'Michael S. Wilson'
'Albert Padwa'
_publ_section_title
;
 A Stereoselective Approach to the Azaspiro[5.5]undecane Ring System
 Using a Conjugate Addition/Dipolar Cycloaddition Cascade: Application
 to the Total Synthesis of (+-)-2,7,8-epi-Perhydrohistrionicotoxin
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9601
_journal_page_last               9609
_journal_paper_doi               10.1021/jo801295e
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C32 H47 N O6 S2 Si'
_chemical_formula_weight         633.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.276(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9551(9)
_cell_length_b                   18.5416(14)
_cell_length_c                   15.8097(12)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.89
_cell_measurement_theta_min      2.96
_cell_volume                     3308.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15780
_diffrn_reflns_theta_full        66.88
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.681082
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0405
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                4694
_reflns_number_total             5547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801295e_si_002.cif
_cod_data_source_block           Diasteromer_17a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4023917
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.07452(18) 0.17723(11) 0.97853(14) 0.0269(5) Uani 1 1 d . . .
H1A H 1.1050 0.1686 1.0440 0.032 Uiso 1 1 calc R . .
H1B H 1.1347 0.2045 0.9611 0.032 Uiso 1 1 calc R . .
C2 C 1.04535(17) 0.10459(11) 0.92660(13) 0.0228(4) Uani 1 1 d . . .
H2 H 1.0392 0.0667 0.9699 0.027 Uiso 1 1 calc R . .
C3 C 0.91842(17) 0.12259(11) 0.86554(13) 0.0210(4) Uani 1 1 d . . .
C4 C 0.91505(17) 0.18256(10) 0.79883(13) 0.0219(4) Uani 1 1 d . . .
H4A H 0.8390 0.1830 0.7486 0.026 Uiso 1 1 calc R . .
H4B H 0.9814 0.1784 0.7747 0.026 Uiso 1 1 calc R . .
C5 C 0.92842(17) 0.25017(11) 0.85968(13) 0.0226(4) Uani 1 1 d . . .
C6 C 0.80809(19) 0.28763(12) 0.84162(15) 0.0299(5) Uani 1 1 d . . .
H6A H 0.7479 0.2512 0.8424 0.036 Uiso 1 1 calc R . .
H6B H 0.8141 0.3228 0.8900 0.036 Uiso 1 1 calc R . .
C7 C 0.76792(19) 0.32670(13) 0.75131(16) 0.0359(6) Uani 1 1 d . . .
H7A H 0.7529 0.2908 0.7024 0.043 Uiso 1 1 calc R . .
H7B H 0.6927 0.3524 0.7439 0.043 Uiso 1 1 calc R . .
C8 C 0.8604(2) 0.38042(12) 0.74415(16) 0.0355(5) Uani 1 1 d . . .
H8A H 0.8343 0.4019 0.6834 0.043 Uiso 1 1 calc R . .
H8B H 0.8681 0.4198 0.7880 0.043 Uiso 1 1 calc R . .
C9 C 0.97944(19) 0.34424(11) 0.76181(14) 0.0268(5) Uani 1 1 d . . .
H9 H 1.0390 0.3820 0.7613 0.032 Uiso 1 1 calc R . .
C10 C 1.02301(18) 0.30479(11) 0.85299(13) 0.0237(4) Uani 1 1 d . . .
H10 H 1.0954 0.2767 0.8552 0.028 Uiso 1 1 calc R . .
C11 C 1.0590(2) 0.35844(12) 0.93222(15) 0.0324(5) Uani 1 1 d . . .
H11A H 0.9862 0.3809 0.9370 0.039 Uiso 1 1 calc R . .
H11B H 1.0967 0.3310 0.9881 0.039 Uiso 1 1 calc R . .
C12 C 1.1435(2) 0.41832(12) 0.92600(15) 0.0362(5) Uani 1 1 d . . .
H12A H 1.2105 0.3967 0.9113 0.043 Uiso 1 1 calc R . .
H12B H 1.1013 0.4513 0.8765 0.043 Uiso 1 1 calc R . .
C13 C 1.1916(3) 0.46143(14) 1.01160(16) 0.0483(7) Uani 1 1 d . . .
H13A H 1.1242 0.4796 1.0287 0.058 Uiso 1 1 calc R . .
H13B H 1.2387 0.4290 1.0600 0.058 Uiso 1 1 calc R . .
C14 C 1.2681(3) 0.52456(16) 1.0049(2) 0.0653(9) Uani 1 1 d . . .
H14A H 1.3353 0.5071 0.9881 0.098 Uiso 1 1 calc R . .
H14B H 1.2975 0.5492 1.0629 0.098 Uiso 1 1 calc R . .
H14C H 1.2211 0.5583 0.9592 0.098 Uiso 1 1 calc R . .
C15 C 0.67741(17) 0.07643(11) 0.80069(14) 0.0249(5) Uani 1 1 d . . .
C16 C 0.61997(19) 0.06163(12) 0.86170(15) 0.0292(5) Uani 1 1 d . . .
H16 H 0.6603 0.0376 0.9164 0.035 Uiso 1 1 calc R . .
C17 C 0.5035(2) 0.08219(13) 0.84203(16) 0.0383(6) Uani 1 1 d . . .
H17 H 0.4627 0.0718 0.8830 0.046 Uiso 1 1 calc R . .
C18 C 0.4457(2) 0.11785(14) 0.76311(18) 0.0452(6) Uani 1 1 d . . .
H18 H 0.3656 0.1324 0.7505 0.054 Uiso 1 1 calc R . .
C19 C 0.5028(2) 0.13259(14) 0.70231(17) 0.0447(6) Uani 1 1 d . . .
H19 H 0.4622 0.1572 0.6482 0.054 Uiso 1 1 calc R . .
C20 C 0.61984(19) 0.11130(12) 0.72033(15) 0.0346(5) Uani 1 1 d . . .
H20 H 0.6597 0.1204 0.6785 0.042 Uiso 1 1 calc R . .
C21 C 1.11730(18) -0.00568(12) 0.83341(14) 0.0269(5) Uani 1 1 d . . .
C22 C 1.10769(18) -0.06402(12) 0.88552(15) 0.0285(5) Uani 1 1 d . . .
H22 H 1.1290 -0.0592 0.9487 0.034 Uiso 1 1 calc R . .
C23 C 1.0671(2) -0.12879(13) 0.84495(15) 0.0340(5) Uani 1 1 d . . .
H23 H 1.0593 -0.1689 0.8799 0.041 Uiso 1 1 calc R . .
C24 C 1.0375(2) -0.13555(14) 0.75265(16) 0.0383(6) Uani 1 1 d . . .
H24 H 1.0086 -0.1803 0.7245 0.046 Uiso 1 1 calc R . .
C25 C 1.0497(2) -0.07787(14) 0.70174(16) 0.0411(6) Uani 1 1 d . . .
H25 H 1.0308 -0.0833 0.6388 0.049 Uiso 1 1 calc R . .
C26 C 1.0892(2) -0.01192(13) 0.74131(15) 0.0358(6) Uani 1 1 d . . .
H26 H 1.0969 0.0282 0.7062 0.043 Uiso 1 1 calc R . .
C27 C 1.21440(19) 0.27363(14) 0.71257(16) 0.0372(6) Uani 1 1 d . . .
H27A H 1.2429 0.3118 0.7575 0.056 Uiso 1 1 calc R . .
H27B H 1.2695 0.2682 0.6788 0.056 Uiso 1 1 calc R . .
H27C H 1.2095 0.2281 0.7426 0.056 Uiso 1 1 calc R . .
C28 C 1.0692(2) 0.39061(12) 0.59084(15) 0.0352(5) Uani 1 1 d . . .
H28A H 0.9885 0.4057 0.5561 0.053 Uiso 1 1 calc R . .
H28B H 1.1186 0.3910 0.5522 0.053 Uiso 1 1 calc R . .
H28C H 1.1023 0.4239 0.6410 0.053 Uiso 1 1 calc R . .
C29 C 1.0145(2) 0.23016(12) 0.54147(14) 0.0320(5) Uani 1 1 d . . .
C30 C 1.0163(2) 0.15397(13) 0.57963(17) 0.0447(6) Uani 1 1 d . . .
H30A H 0.9615 0.1516 0.6140 0.067 Uiso 1 1 calc R . .
H30B H 1.0967 0.1425 0.6190 0.067 Uiso 1 1 calc R . .
H30C H 0.9920 0.1191 0.5303 0.067 Uiso 1 1 calc R . .
C31 C 0.8886(2) 0.24722(16) 0.48084(19) 0.0585(8) Uani 1 1 d . . .
H31A H 0.8637 0.2116 0.4324 0.088 Uiso 1 1 calc R . .
H31B H 0.8866 0.2955 0.4552 0.088 Uiso 1 1 calc R . .
H31C H 0.8347 0.2455 0.5160 0.088 Uiso 1 1 calc R . .
C32 C 1.0988(3) 0.23262(16) 0.48638(18) 0.0546(8) Uani 1 1 d . . .
H32A H 1.0739 0.1968 0.4382 0.082 Uiso 1 1 calc R . .
H32B H 1.1796 0.2218 0.5253 0.082 Uiso 1 1 calc R . .
H32C H 1.0966 0.2808 0.4604 0.082 Uiso 1 1 calc R . .
N1 N 0.95996(15) 0.21768(9) 0.95288(11) 0.0250(4) Uani 1 1 d . . .
O1 O 0.87635(12) 0.15666(7) 0.93208(9) 0.0239(3) Uani 1 1 d . . .
O2 O 0.83909(12) 0.02736(8) 0.73815(9) 0.0294(3) Uani 1 1 d . . .
O3 O 0.85059(12) -0.00700(7) 0.89309(9) 0.0286(3) Uani 1 1 d . . .
O4 O 1.26392(12) 0.06790(8) 0.96422(10) 0.0343(4) Uani 1 1 d . . .
O5 O 1.17181(13) 0.12836(8) 0.81841(10) 0.0356(4) Uani 1 1 d . . .
O6 O 0.96984(12) 0.29422(7) 0.69009(9) 0.0256(3) Uani 1 1 d . . .
S1 S 0.82433(4) 0.04530(3) 0.82194(3) 0.02240(14) Uani 1 1 d . . .
S2 S 1.16219(4) 0.07815(3) 0.88514(3) 0.02694(15) Uani 1 1 d . . .
Si1 Si 1.06553(5) 0.29794(3) 0.63472(4) 0.02434(15) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 C1 C2 105.40(16) . . ?
C3 C2 C1 98.38(15) . . ?
C3 C2 S2 123.61(14) . . ?
C1 C2 S2 111.29(14) . . ?
O1 C3 C4 104.34(15) . . ?
O1 C3 C2 98.35(14) . . ?
C4 C3 C2 112.76(16) . . ?
O1 C3 S1 107.44(12) . . ?
C4 C3 S1 116.27(13) . . ?
C2 C3 S1 115.21(14) . . ?
C3 C4 C5 100.73(14) . . ?
N1 C5 C6 106.06(15) . . ?
N1 C5 C10 111.88(16) . . ?
C6 C5 C10 110.60(17) . . ?
N1 C5 C4 102.84(15) . . ?
C6 C5 C4 110.52(16) . . ?
C10 C5 C4 114.41(16) . . ?
C7 C6 C5 111.93(17) . . ?
C8 C7 C6 111.59(19) . . ?
C9 C8 C7 111.01(18) . . ?
O6 C9 C8 108.33(17) . . ?
O6 C9 C10 110.15(16) . . ?
C8 C9 C10 112.87(17) . . ?
C11 C10 C9 111.67(17) . . ?
C11 C10 C5 112.34(16) . . ?
C9 C10 C5 110.15(17) . . ?
C12 C11 C10 115.43(17) . . ?
C13 C12 C11 113.04(19) . . ?
C14 C13 C12 114.0(2) . . ?
C16 C15 C20 121.3(2) . . ?
C16 C15 S1 119.48(16) . . ?
C20 C15 S1 119.07(17) . . ?
C17 C16 C15 119.0(2) . . ?
C16 C17 C18 120.3(2) . . ?
C19 C18 C17 120.7(2) . . ?
C18 C19 C20 119.9(2) . . ?
C15 C20 C19 118.8(2) . . ?
C26 C21 C22 121.3(2) . . ?
C26 C21 S2 119.59(17) . . ?
C22 C21 S2 119.09(16) . . ?
C23 C22 C21 119.4(2) . . ?
C22 C23 C24 119.9(2) . . ?
C25 C24 C23 120.4(2) . . ?
C24 C25 C26 120.6(2) . . ?
C25 C26 C21 118.5(2) . . ?
C31 C29 C30 108.7(2) . . ?
C31 C29 C32 109.5(2) . . ?
C30 C29 C32 108.9(2) . . ?
C31 C29 Si1 110.58(17) . . ?
C30 C29 Si1 110.41(15) . . ?
C32 C29 Si1 108.74(17) . . ?
O1 N1 C1 99.70(14) . . ?
O1 N1 C5 98.92(13) . . ?
C1 N1 C5 111.94(15) . . ?
C3 O1 N1 97.12(13) . . ?
C9 O6 Si1 120.01(12) . . ?
O2 S1 O3 120.32(9) . . ?
O2 S1 C15 108.51(9) . . ?
O3 S1 C15 108.33(9) . . ?
O2 S1 C3 106.55(9) . . ?
O3 S1 C3 106.72(9) . . ?
C15 S1 C3 105.45(9) . . ?
O5 S2 O4 118.20(9) . . ?
O5 S2 C21 108.50(10) . . ?
O4 S2 C21 109.16(10) . . ?
O5 S2 C2 110.54(9) . . ?
O4 S2 C2 104.76(9) . . ?
C21 S2 C2 104.87(9) . . ?
O6 Si1 C27 108.56(9) . . ?
O6 Si1 C28 109.95(9) . . ?
C27 Si1 C28 109.69(11) . . ?
O6 Si1 C29 106.55(9) . . ?
C27 Si1 C29 110.49(11) . . ?
C28 Si1 C29 111.52(10) . . ?
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
C1 N1 1.495(3) . ?
C1 C2 1.556(3) . ?
C2 C3 1.542(3) . ?
C2 S2 1.796(2) . ?
C3 O1 1.452(2) . ?
C3 C4 1.524(3) . ?
C3 S1 1.812(2) . ?
C4 C5 1.556(3) . ?
C5 N1 1.520(2) . ?
C5 C6 1.537(3) . ?
C5 C10 1.547(3) . ?
C6 C7 1.530(3) . ?
C7 C8 1.519(3) . ?
C8 C9 1.514(3) . ?
C9 O6 1.440(2) . ?
C9 C10 1.545(3) . ?
C10 C11 1.545(3) . ?
C11 C12 1.526(3) . ?
C12 C13 1.512(3) . ?
C13 C14 1.511(4) . ?
C15 C16 1.384(3) . ?
C15 C20 1.389(3) . ?
C15 S1 1.772(2) . ?
C16 C17 1.377(3) . ?
C17 C18 1.379(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.390(3) . ?
C21 C26 1.387(3) . ?
C21 C22 1.387(3) . ?
C21 S2 1.756(2) . ?
C22 C23 1.373(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.375(3) . ?
C25 C26 1.384(3) . ?
C27 Si1 1.855(2) . ?
C28 Si1 1.859(2) . ?
C29 C31 1.527(3) . ?
C29 C30 1.534(3) . ?
C29 C32 1.535(3) . ?
C29 Si1 1.879(2) . ?
N1 O1 1.473(2) . ?
O2 S1 1.4321(14) . ?
O3 S1 1.4390(14) . ?
O4 S2 1.4403(15) . ?
O5 S2 1.4397(15) . ?
O6 Si1 1.6555(14) . ?
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
N1 C1 C2 C3 9.50(19) . . . . ?
N1 C1 C2 S2 140.64(13) . . . . ?
C1 C2 C3 O1 -43.57(16) . . . . ?
S2 C2 C3 O1 -166.16(14) . . . . ?
C1 C2 C3 C4 65.88(19) . . . . ?
S2 C2 C3 C4 -56.7(2) . . . . ?
C1 C2 C3 S1 -157.39(13) . . . . ?
S2 C2 C3 S1 80.02(18) . . . . ?
O1 C3 C4 C5 26.06(18) . . . . ?
C2 C3 C4 C5 -79.59(19) . . . . ?
S1 C3 C4 C5 144.17(13) . . . . ?
C3 C4 C5 N1 10.14(18) . . . . ?
C3 C4 C5 C6 -102.71(17) . . . . ?
C3 C4 C5 C10 131.68(17) . . . . ?
N1 C5 C6 C7 176.85(17) . . . . ?
C10 C5 C6 C7 55.4(2) . . . . ?
C4 C5 C6 C7 -72.4(2) . . . . ?
C5 C6 C7 C8 -55.7(3) . . . . ?
C6 C7 C8 C9 54.8(3) . . . . ?
C7 C8 C9 O6 66.9(2) . . . . ?
C7 C8 C9 C10 -55.3(3) . . . . ?
O6 C9 C10 C11 168.30(16) . . . . ?
C8 C9 C10 C11 -70.5(2) . . . . ?
O6 C9 C10 C5 -66.1(2) . . . . ?
C8 C9 C10 C5 55.1(2) . . . . ?
N1 C5 C10 C11 -46.9(2) . . . . ?
C6 C5 C10 C11 71.1(2) . . . . ?
C4 C5 C10 C11 -163.37(17) . . . . ?
N1 C5 C10 C9 -172.12(16) . . . . ?
C6 C5 C10 C9 -54.1(2) . . . . ?
C4 C5 C10 C9 71.4(2) . . . . ?
C9 C10 C11 C12 -50.3(3) . . . . ?
C5 C10 C11 C12 -174.60(19) . . . . ?
C10 C11 C12 C13 -170.4(2) . . . . ?
C11 C12 C13 C14 -175.6(2) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
S1 C15 C16 C17 -176.08(17) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C16 C15 C20 C19 1.1(3) . . . . ?
S1 C15 C20 C19 177.04(18) . . . . ?
C18 C19 C20 C15 -1.1(4) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
S2 C21 C22 C23 176.83(16) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C22 C21 C26 C25 0.7(3) . . . . ?
S2 C21 C26 C25 -177.54(17) . . . . ?
C2 C1 N1 O1 27.27(17) . . . . ?
C2 C1 N1 C5 -76.52(19) . . . . ?
C6 C5 N1 O1 74.00(17) . . . . ?
C10 C5 N1 O1 -165.33(15) . . . . ?
C4 C5 N1 O1 -42.09(16) . . . . ?
C6 C5 N1 C1 178.30(16) . . . . ?
C10 C5 N1 C1 -61.0(2) . . . . ?
C4 C5 N1 C1 62.22(19) . . . . ?
C4 C3 O1 N1 -53.22(16) . . . . ?
C2 C3 O1 N1 62.96(15) . . . . ?
S1 C3 O1 N1 -177.22(11) . . . . ?
C1 N1 O1 C3 -55.93(15) . . . . ?
C5 N1 O1 C3 58.31(15) . . . . ?
C8 C9 O6 Si1 127.34(15) . . . . ?
C10 C9 O6 Si1 -108.77(16) . . . . ?
C16 C15 S1 O2 145.90(17) . . . . ?
C20 C15 S1 O2 -30.1(2) . . . . ?
C16 C15 S1 O3 13.71(19) . . . . ?
C20 C15 S1 O3 -162.29(17) . . . . ?
C16 C15 S1 C3 -100.25(18) . . . . ?
C20 C15 S1 C3 83.75(19) . . . . ?
O1 C3 S1 O2 160.84(12) . . . . ?
C4 C3 S1 O2 44.44(16) . . . . ?
C2 C3 S1 O2 -90.73(15) . . . . ?
O1 C3 S1 O3 -69.43(14) . . . . ?
C4 C3 S1 O3 174.17(14) . . . . ?
C2 C3 S1 O3 39.00(16) . . . . ?
O1 C3 S1 C15 45.64(15) . . . . ?
C4 C3 S1 C15 -70.75(16) . . . . ?
C2 C3 S1 C15 154.07(14) . . . . ?
C26 C21 S2 O5 -4.93(19) . . . . ?
C22 C21 S2 O5 176.76(16) . . . . ?
C26 C21 S2 O4 -135.00(17) . . . . ?
C22 C21 S2 O4 46.69(19) . . . . ?
C26 C21 S2 C2 113.21(17) . . . . ?
C22 C21 S2 C2 -65.11(18) . . . . ?
C3 C2 S2 O5 50.82(19) . . . . ?
C1 C2 S2 O5 -65.72(16) . . . . ?
C3 C2 S2 O4 179.17(16) . . . . ?
C1 C2 S2 O4 62.63(15) . . . . ?
C3 C2 S2 C21 -65.92(18) . . . . ?
C1 C2 S2 C21 177.53(14) . . . . ?
C9 O6 Si1 C27 65.93(16) . . . . ?
C9 O6 Si1 C28 -54.06(16) . . . . ?
C9 O6 Si1 C29 -175.06(14) . . . . ?
C31 C29 Si1 O6 58.46(19) . . . . ?
C30 C29 Si1 O6 -61.91(18) . . . . ?
C32 C29 Si1 O6 178.68(16) . . . . ?
C31 C29 Si1 C27 176.20(18) . . . . ?
C30 C29 Si1 C27 55.83(19) . . . . ?
C32 C29 Si1 C27 -63.58(19) . . . . ?
C31 C29 Si1 C28 -61.5(2) . . . . ?
C30 C29 Si1 C28 178.10(16) . . . . ?
C32 C29 Si1 C28 58.70(19) . . . . ?
