#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:27:40 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570605.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_1570605
loop_
_publ_author_name
'Seidler, Gesa'
'Schwenzer, Max'
'Clausen, Florian'
'Daniliuc, Constantin G.'
'Studer, Armido'
_publ_section_title
;
 Borylative transition metal-free couplings of vinyl iodides with various
 nucleophiles, alkenes or alkynes.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1672
_journal_page_last               1678
_journal_paper_doi               10.1039/d3sc06131k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C24 H35 B O2 Si'
_chemical_formula_weight         394.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     geom
_audit_creation_method           'APEX4 v2021.4-0'
_audit_update_record
;
2023-09-07 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.4070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8688(2)
_cell_length_b                   17.6865(3)
_cell_length_c                   12.6092(3)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    101.(2)
_cell_measurement_theta_max      66.6310
_cell_measurement_theta_min      4.1588
_cell_volume                     2370.71(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker APEX4 v2021.4-0 Photon III'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      101.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30122
_diffrn_reflns_theta_full        66.67
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_min         4.16
_diffrn_source                   'Cu ImS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'micro focus tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4171
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+1.4429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3325
_reflns_number_total             4171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06131k2.cif
_cod_data_source_block           stu10505_3bc
_cod_depositor_comments
'Adding full bibliography for 1570601--1570606.cif.'
_cod_database_code               1570605
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.7514(2) 0.16874(12) 0.64807(19) 0.0272(5) Uani d . . . 1 . .
O O1 0.71463(12) 0.12881(7) 0.72116(11) 0.0288(3) Uani d . . . 1 . .
O O2 0.81269(12) 0.12685(7) 0.60071(12) 0.0297(3) Uani d . . . 1 . .
Si Si1 0.20714(5) 0.25493(3) 0.15258(5) 0.02730(15) Uani d . . . 1 . .
C C1 0.71477(18) 0.30516(11) 0.71192(17) 0.0278(4) Uani d . . . 1 . .
H H1 0.643452 0.287910 0.727765 0.033000 Uiso calc U . R 1 . .
C C2 0.71768(18) 0.25471(10) 0.61297(16) 0.0263(4) Uani d . . . 1 . .
H H2 0.783310 0.275680 0.591834 0.032000 Uiso calc U . R 1 . .
C C3 0.83690(19) 0.29775(11) 0.82747(17) 0.0318(4) Uani d . . . 1 . .
H H3A 0.908146 0.314833 0.814186 0.048000 Uiso calc U . R 1 . .
H H3B 0.849439 0.244770 0.852860 0.048000 Uiso calc U . R 1 . .
H H3C 0.830971 0.328936 0.889040 0.048000 Uiso calc U . R 1 . .
C C11 0.69299(18) 0.38808(10) 0.67520(16) 0.0267(4) Uani d . . . 1 . .
C C12 0.59881(19) 0.42890(11) 0.68523(17) 0.0313(4) Uani d . . . 1 . .
H H12 0.545029 0.404316 0.712036 0.038000 Uiso calc U . R 1 . .
C C13 0.5816(2) 0.50523(12) 0.65677(19) 0.0352(5) Uani d . . . 1 . .
H H13 0.516777 0.532285 0.665052 0.042000 Uiso calc U . R 1 . .
C C14 0.65768(19) 0.54229(11) 0.61650(18) 0.0314(4) Uani d . . . 1 . .
H H14 0.645285 0.594462 0.596775 0.038000 Uiso calc U . R 1 . .
C C15 0.75195(19) 0.50251(11) 0.60529(18) 0.0318(4) Uani d . . . 1 . .
H H15 0.804695 0.527132 0.577305 0.038000 Uiso calc U . R 1 . .
C C16 0.76935(19) 0.42620(11) 0.63519(18) 0.0314(5) Uani d . . . 1 . .
H H16 0.835058 0.399428 0.628092 0.038000 Uiso calc U . R 1 . .
C C21 0.77149(18) 0.05367(10) 0.73554(17) 0.0265(4) Uani d . . . 1 . .
C C22 0.79514(18) 0.04810(11) 0.62347(17) 0.0274(4) Uani d . . . 1 . .
C C23 0.8925(2) 0.05554(12) 0.85130(18) 0.0358(5) Uani d . . . 1 . .
H H23A 0.950754 0.092422 0.844813 0.054000 Uiso calc U . R 1 . .
H H23B 0.931496 0.005333 0.867116 0.054000 Uiso calc U . R 1 . .
H H23C 0.872969 0.070069 0.916292 0.054000 Uiso calc U . R 1 . .
C C24 0.6813(2) -0.00437(12) 0.7425(2) 0.0366(5) Uani d . . . 1 . .
H H24A 0.677367 0.000877 0.818120 0.055000 Uiso calc U . R 1 . .
H H24B 0.710798 -0.055244 0.736632 0.055000 Uiso calc U . R 1 . .
H H24C 0.597438 0.003678 0.677179 0.055000 Uiso calc U . R 1 . .
C C25 0.9119(2) 0.00401(13) 0.6402(2) 0.0378(5) Uani d . . . 1 . .
H H25A 0.918557 0.003089 0.565412 0.057000 Uiso calc U . R 1 . .
H H25B 0.905795 -0.047865 0.664396 0.057000 Uiso calc U . R 1 . .
H H25C 0.986706 0.028406 0.701394 0.057000 Uiso calc U . R 1 . .
C C26 0.6798(2) 0.02041(12) 0.51462(18) 0.0340(5) Uani d . . . 1 . .
H H26A 0.606110 0.049994 0.505170 0.051000 Uiso calc U . R 1 . .
H H26B 0.665323 -0.033107 0.524569 0.051000 Uiso calc U . R 1 . .
H H26C 0.693893 0.026551 0.444195 0.051000 Uiso calc U . R 1 . .
C C31 0.59257(17) 0.25556(10) 0.50072(17) 0.0249(4) Uani d . . . 1 . .
C C32 0.57862(18) 0.29442(10) 0.40088(17) 0.0261(4) Uani d . . . 1 . .
H H32 0.647662 0.322094 0.401833 0.031000 Uiso calc U . R 1 . .
C C33 0.46528(17) 0.29370(11) 0.29909(16) 0.0264(4) Uani d . . . 1 . .
H H33 0.459110 0.321012 0.231842 0.032000 Uiso calc U . R 1 . .
C C34 0.35920(17) 0.25424(10) 0.29134(16) 0.0223(4) Uani d . . . 1 . .
C C35 0.37510(18) 0.21501(11) 0.39267(17) 0.0290(4) Uani d . . . 1 . .
H H35 0.306473 0.187015 0.392003 0.035000 Uiso calc U . R 1 . .
C C36 0.48882(19) 0.21564(11) 0.49504(17) 0.0310(4) Uani d . . . 1 . .
H H36 0.495830 0.188247 0.562513 0.037000 Uiso calc U . R 1 . .
C C37 0.1806(2) 0.35092(12) 0.08509(19) 0.0392(5) Uani d U . . 1 . .
H H37A 0.098869 0.352304 0.014996 0.059000 Uiso calc U . R 1 . .
H H37B 0.247348 0.362591 0.061968 0.059000 Uiso calc U . R 1 . .
H H37C 0.181671 0.388377 0.142798 0.059000 Uiso calc U . R 1 . .
C C38 0.2131(2) 0.18438(12) 0.04503(19) 0.0446(6) Uani d U . . 1 . .
H H38A 0.216018 0.133224 0.075998 0.067000 Uiso calc U . R 1 . .
H H38B 0.288480 0.193187 0.033519 0.067000 Uiso calc U . R 1 . .
H H38C 0.138057 0.189702 -0.030883 0.067000 Uiso calc U . R 1 . .
C C39 0.0756(2) 0.22949(17) 0.1881(2) 0.0575(7) Uani d U . . 1 . .
H H39A 0.070092 0.266876 0.243037 0.086000 Uiso calc U . R 1 . .
H H39B 0.090933 0.179329 0.224931 0.086000 Uiso calc U . R 1 . .
H H39C -0.003601 0.228889 0.115185 0.086000 Uiso calc U . R 1 . .
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'
B B 0.0090 0.0039 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 B1 O1 . . 114.09(17) ?
O2 B1 C2 . . 121.49(18) ?
O1 B1 C2 . . 124.28(18) ?
B1 O1 C21 . . 106.41(14) ?
B1 O2 C22 . . 106.59(15) ?
C39 Si1 C37 . . 109.94(12) ?
C39 Si1 C38 . . 108.69(13) ?
C37 Si1 C38 . . 109.31(10) ?
C39 Si1 C34 . . 109.66(10) ?
C37 Si1 C34 . . 109.24(9) ?
C38 Si1 C34 . . 109.99(10) ?
C11 C1 C3 . . 109.32(15) ?
C11 C1 C2 . . 111.81(15) ?
C3 C1 C2 . . 111.44(16) ?
C11 C1 H1 . . 108.000000 ?
C3 C1 H1 . . 108.000000 ?
C2 C1 H1 . . 108.000000 ?
C31 C2 C1 . . 112.34(15) ?
C31 C2 B1 . . 106.78(15) ?
C1 C2 B1 . . 114.95(16) ?
C31 C2 H2 . . 107.500000 ?
C1 C2 H2 . . 107.500000 ?
B1 C2 H2 . . 107.500000 ?
C1 C3 H3A . . 109.500000 ?
C1 C3 H3B . . 109.500000 ?
H3A C3 H3B . . 109.500000 ?
C1 C3 H3C . . 109.500000 ?
H3A C3 H3C . . 109.500000 ?
H3B C3 H3C . . 109.500000 ?
C12 C11 C16 . . 117.60(18) ?
C12 C11 C1 . . 120.60(17) ?
C16 C11 C1 . . 121.75(17) ?
C11 C12 C13 . . 121.07(19) ?
C11 C12 H12 . . 119.500000 ?
C13 C12 H12 . . 119.500000 ?
C14 C13 C12 . . 120.70(19) ?
C14 C13 H13 . . 119.700000 ?
C12 C13 H13 . . 119.700000 ?
C15 C14 C13 . . 119.18(19) ?
C15 C14 H14 . . 120.400000 ?
C13 C14 H14 . . 120.400000 ?
C14 C15 C16 . . 119.71(19) ?
C14 C15 H15 . . 120.100000 ?
C16 C15 H15 . . 120.100000 ?
C11 C16 C15 . . 121.73(18) ?
C11 C16 H16 . . 119.100000 ?
C15 C16 H16 . . 119.100000 ?
O1 C21 C24 . . 108.90(15) ?
O1 C21 C23 . . 106.53(15) ?
C24 C21 C23 . . 110.38(17) ?
O1 C21 C22 . . 101.74(14) ?
C24 C21 C22 . . 115.21(16) ?
C23 C21 C22 . . 113.29(16) ?
O2 C22 C25 . . 108.43(16) ?
O2 C22 C26 . . 106.24(15) ?
C25 C22 C26 . . 110.96(17) ?
O2 C22 C21 . . 102.54(14) ?
C25 C22 C21 . . 115.26(16) ?
C26 C22 C21 . . 112.58(16) ?
C21 C23 H23A . . 109.500000 ?
C21 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C21 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C21 C24 H24A . . 109.500000 ?
C21 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C21 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C22 C25 H25A . . 109.500000 ?
C22 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C22 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C22 C26 H26A . . 109.500000 ?
C22 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
C22 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
C32 C31 C36 . . 117.47(17) ?
C32 C31 C2 . . 121.54(17) ?
C36 C31 C2 . . 120.98(17) ?
C31 C32 C33 . . 120.94(18) ?
C31 C32 H32 . . 119.500000 ?
C33 C32 H32 . . 119.500000 ?
C32 C33 C34 . . 122.67(17) ?
C32 C33 H33 . . 118.700000 ?
C34 C33 H33 . . 118.700000 ?
C35 C34 C33 . . 115.64(17) ?
C35 C34 Si1 . . 122.81(14) ?
C33 C34 Si1 . . 121.55(14) ?
C34 C35 C36 . . 121.81(18) ?
C34 C35 H35 . . 119.100000 ?
C36 C35 H35 . . 119.100000 ?
C35 C36 C31 . . 121.46(18) ?
C35 C36 H36 . . 119.300000 ?
C31 C36 H36 . . 119.300000 ?
Si1 C37 H37A . . 109.500000 ?
Si1 C37 H37B . . 109.500000 ?
H37A C37 H37B . . 109.500000 ?
Si1 C37 H37C . . 109.500000 ?
H37A C37 H37C . . 109.500000 ?
H37B C37 H37C . . 109.500000 ?
Si1 C38 H38A . . 109.500000 ?
Si1 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
Si1 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
Si1 C39 H39A . . 109.500000 ?
Si1 C39 H39B . . 109.500000 ?
H39A C39 H39B . . 109.500000 ?
Si1 C39 H39C . . 109.500000 ?
H39A C39 H39C . . 109.500000 ?
H39B C39 H39C . . 109.500000 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O2 . 1.349(3) ?
B1 O1 . 1.377(3) ?
B1 C2 . 1.584(3) ?
O1 C21 . 1.465(2) ?
O2 C22 . 1.456(2) ?
Si1 C39 . 1.861(2) ?
Si1 C37 . 1.862(2) ?
Si1 C38 . 1.867(2) ?
Si1 C34 . 1.8735(18) ?
C1 C11 . 1.525(3) ?
C1 C3 . 1.537(3) ?
C1 C2 . 1.547(3) ?
C1 H1 . 1.000000 ?
C2 C31 . 1.529(3) ?
C2 H2 . 1.000000 ?
C3 H3A . 0.980000 ?
C3 H3B . 0.980000 ?
C3 H3C . 0.980000 ?
C11 C12 . 1.383(3) ?
C11 C16 . 1.392(3) ?
C12 C13 . 1.389(3) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.383(3) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.381(3) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.392(3) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C21 C24 . 1.513(3) ?
C21 C23 . 1.526(3) ?
C21 C22 . 1.562(3) ?
C22 C25 . 1.521(3) ?
C22 C26 . 1.525(3) ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
C31 C32 . 1.378(3) ?
C31 C36 . 1.393(3) ?
C32 C33 . 1.386(3) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.404(3) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.391(3) ?
C35 C36 . 1.392(3) ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?
C37 H37A . 0.980000 ?
C37 H37B . 0.980000 ?
C37 H37C . 0.980000 ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
C39 H39A . 0.980000 ?
C39 H39B . 0.980000 ?
C39 H39C . 0.980000 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 B1 O1 C21 . . . . 7.6(2) ?
C2 B1 O1 C21 . . . . -176.77(17) ?
O1 B1 O2 C22 . . . . 12.2(2) ?
C2 B1 O2 C22 . . . . -163.50(17) ?
C11 C1 C2 C31 . . . . -62.6(2) ?
C3 C1 C2 C31 . . . . 174.73(16) ?
C11 C1 C2 B1 . . . . 175.04(16) ?
C3 C1 C2 B1 . . . . 52.4(2) ?
O2 B1 C2 C31 . . . . 85.6(2) ?
O1 B1 C2 C31 . . . . -89.7(2) ?
O2 B1 C2 C1 . . . . -149.07(18) ?
O1 B1 C2 C1 . . . . 35.6(3) ?
C3 C1 C11 C12 . . . . -107.9(2) ?
C2 C1 C11 C12 . . . . 128.25(19) ?
C3 C1 C11 C16 . . . . 69.5(2) ?
C2 C1 C11 C16 . . . . -54.4(2) ?
C16 C11 C12 C13 . . . . -0.2(3) ?
C1 C11 C12 C13 . . . . 177.27(18) ?
C11 C12 C13 C14 . . . . 0.6(3) ?
C12 C13 C14 C15 . . . . -0.3(3) ?
C13 C14 C15 C16 . . . . -0.4(3) ?
C12 C11 C16 C15 . . . . -0.4(3) ?
C1 C11 C16 C15 . . . . -177.90(18) ?
C14 C15 C16 C11 . . . . 0.7(3) ?
B1 O1 C21 C24 . . . . -144.39(16) ?
B1 O1 C21 C23 . . . . 96.55(17) ?
B1 O1 C21 C22 . . . . -22.32(18) ?
B1 O2 C22 C25 . . . . -147.55(16) ?
B1 O2 C22 C26 . . . . 93.11(18) ?
B1 O2 C22 C21 . . . . -25.22(18) ?
O1 C21 C22 O2 . . . . 28.70(17) ?
C24 C21 C22 O2 . . . . 146.31(16) ?
C23 C21 C22 O2 . . . . -85.25(18) ?
O1 C21 C22 C25 . . . . 146.29(16) ?
C24 C21 C22 C25 . . . . -96.1(2) ?
C23 C21 C22 C25 . . . . 32.3(2) ?
O1 C21 C22 C26 . . . . -85.05(18) ?
C24 C21 C22 C26 . . . . 32.6(2) ?
C23 C21 C22 C26 . . . . 161.00(16) ?
C1 C2 C31 C32 . . . . 105.7(2) ?
B1 C2 C31 C32 . . . . -127.40(19) ?
C1 C2 C31 C36 . . . . -75.5(2) ?
B1 C2 C31 C36 . . . . 51.3(2) ?
C36 C31 C32 C33 . . . . 0.1(3) ?
C2 C31 C32 C33 . . . . 178.93(17) ?
C31 C32 C33 C34 . . . . 0.2(3) ?
C32 C33 C34 C35 . . . . -0.5(3) ?
C32 C33 C34 Si1 . . . . 179.65(14) ?
C39 Si1 C34 C35 . . . . 21.1(2) ?
C37 Si1 C34 C35 . . . . 141.65(16) ?
C38 Si1 C34 C35 . . . . -98.38(17) ?
C39 Si1 C34 C33 . . . . -159.05(17) ?
C37 Si1 C34 C33 . . . . -38.51(18) ?
C38 Si1 C34 C33 . . . . 81.47(17) ?
C33 C34 C35 C36 . . . . 0.5(3) ?
Si1 C34 C35 C36 . . . . -179.65(15) ?
C34 C35 C36 C31 . . . . -0.2(3) ?
C32 C31 C36 C35 . . . . -0.1(3) ?
C2 C31 C36 C35 . . . . -178.93(18) ?
