#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:06:40 +0200 (Mon, 07 Nov 2022) $
#$Revision: 278960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/08/7130861.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_7130861
loop_
_publ_author_name
'Stefanowska, Kinga'
'Sokolnicki, Tomasz'
'Walkowiak, Jędrzej'
'Czapik, Agnieszka'
'Franczyk, Adrian'
_publ_section_title
;
 Directed cis-hydrosilylation of borylalkynes to borylsilylalkenes.
;
_journal_issue                   86
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12046
_journal_page_last               12049
_journal_paper_doi               10.1039/d2cc04318a
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C32 H40 B2 O4 Si'
_chemical_formula_sum            'C32 H40 B2 O4 Si'
_chemical_formula_weight         538.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3870(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.11404(9)
_cell_length_b                   16.90606(14)
_cell_length_c                   18.29331(16)
_cell_measurement_reflns_used    14066
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.2800
_cell_measurement_theta_min      2.4550
_cell_volume                     3055.13(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.94a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.94a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.94a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17756
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.382
_diffrn_reflns_theta_min         4.950
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.94a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 2593 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0273
_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)+(0.0521P)²+0.5346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.872
_reflns_Friedel_fraction_max     0.824
_reflns_number_gt                5799
_reflns_number_total             5832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04318a2.cif
_cod_data_source_block           DATA
_cod_depositor_comments
'Adding full bibliography for 7130861--7130865.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7130861
_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   0.705
_shelx_estimated_absorpt_t_max   0.779
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_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
Si1 Si 0.47000(4) 0.27701(3) 0.57133(3) 0.02223(11) Uani 1 1 d . . . . .
O3 O 0.60498(14) 0.19439(8) 0.33526(8) 0.0291(3) Uani 1 1 d . . . . .
O4 O 0.52727(14) 0.07213(8) 0.35983(8) 0.0305(3) Uani 1 1 d . . . . .
C1 C 0.53106(17) 0.25322(11) 0.48340(10) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.49579(18) 0.18250(11) 0.45036(10) 0.0264(3) Uani 1 1 d . . . . .
H2 H 0.437408 0.149814 0.471552 0.032 Uiso 1 1 calc R U . . .
C9 C 0.65898(19) 0.13879(11) 0.28764(11) 0.0294(4) Uani 1 1 d . . . . .
C10 C 0.5641(2) 0.06596(11) 0.28691(11) 0.0334(4) Uani 1 1 d . . . . .
C11 C 0.6520(2) 0.17617(12) 0.21139(12) 0.0350(4) Uani 1 1 d . . . . .
H11A H 0.559590 0.194622 0.191060 0.053 Uiso 1 1 calc R U . . .
H11B H 0.677398 0.136914 0.177436 0.053 Uiso 1 1 calc R U . . .
H11C H 0.714586 0.221085 0.216471 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8048(2) 0.12284(16) 0.32659(14) 0.0432(5) Uani 1 1 d . . . . .
H12A H 0.853322 0.173132 0.337184 0.065 Uiso 1 1 calc R U . . .
H12B H 0.848467 0.090442 0.294108 0.065 Uiso 1 1 calc R U . . .
H12C H 0.806812 0.094638 0.373619 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4323(3) 0.07244(16) 0.22852(13) 0.0478(6) Uani 1 1 d . . . . .
H13A H 0.369461 0.031217 0.237430 0.072 Uiso 1 1 calc R U . . .
H13B H 0.450758 0.065710 0.178446 0.072 Uiso 1 1 calc R U . . .
H13C H 0.391775 0.124577 0.232105 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6303(3) -0.01374(13) 0.28146(17) 0.0546(7) Uani 1 1 d . . . . .
H14A H 0.704516 -0.021262 0.325108 0.082 Uiso 1 1 calc R U . . .
H14B H 0.665927 -0.015633 0.235727 0.082 Uiso 1 1 calc R U . . .
H14C H 0.563103 -0.055815 0.280020 0.082 Uiso 1 1 calc R U . . .
C15 C 0.31926(18) 0.21290(11) 0.57527(10) 0.0254(3) Uani 1 1 d . . . . .
C16 C 0.18981(19) 0.23601(13) 0.53838(13) 0.0353(4) Uani 1 1 d . . . . .
H16 H 0.178155 0.285424 0.513081 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0774(2) 0.18851(15) 0.53770(15) 0.0458(5) Uani 1 1 d . . . . .
H17 H -0.009924 0.205411 0.512155 0.055 Uiso 1 1 calc R U . . .
C18 C 0.0933(2) 0.11656(16) 0.57440(15) 0.0466(6) Uani 1 1 d . . . . .
H18 H 0.016920 0.083649 0.573740 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2196(2) 0.09255(14) 0.61189(14) 0.0426(5) Uani 1 1 d . . . . .
H19 H 0.230301 0.043286 0.637458 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3322(2) 0.14050(12) 0.61240(11) 0.0333(4) Uani 1 1 d . . . . .
H20 H 0.419008 0.123460 0.638515 0.040 Uiso 1 1 calc R U . . .
C21 C 0.40953(17) 0.38221(10) 0.57199(10) 0.0252(3) Uani 1 1 d . . . . .
C22 C 0.32435(19) 0.41330(12) 0.50757(11) 0.0302(4) Uani 1 1 d . . . . .
H22 H 0.314983 0.386033 0.461334 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2534(2) 0.48338(12) 0.51033(13) 0.0348(4) Uani 1 1 d . . . . .
H23 H 0.194763 0.503032 0.466448 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2685(2) 0.52443(11) 0.57709(14) 0.0360(4) Uani 1 1 d . . . . .
H24 H 0.217703 0.571276 0.579450 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3574(2) 0.49732(12) 0.64029(13) 0.0342(4) Uani 1 1 d . . . . .
H25 H 0.370888 0.526878 0.685458 0.041 Uiso 1 1 calc R U . . .
C26 C 0.42729(19) 0.42655(11) 0.63782(11) 0.0289(4) Uani 1 1 d . . . . .
H26 H 0.487920 0.408227 0.681598 0.035 Uiso 1 1 calc R U . . .
C27 C 0.60732(17) 0.25327(11) 0.65494(10) 0.0253(3) Uani 1 1 d . . . . .
C28 C 0.5826(2) 0.25448(13) 0.72739(11) 0.0326(4) Uani 1 1 d . . . . .
H28 H 0.496245 0.270758 0.734373 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6810(2) 0.23251(13) 0.78921(12) 0.0381(5) Uani 1 1 d . . . . .
H29 H 0.662665 0.235016 0.837965 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8067(2) 0.20677(13) 0.77938(13) 0.0370(4) Uani 1 1 d . . . . .
H30 H 0.873955 0.190607 0.821358 0.044 Uiso 1 1 calc R U . . .
C31 C 0.83352(19) 0.20476(12) 0.70873(13) 0.0346(4) Uani 1 1 d . . . . .
H31 H 0.919383 0.187089 0.702169 0.042 Uiso 1 1 calc R U . . .
C32 C 0.73571(18) 0.22844(11) 0.64672(11) 0.0280(4) Uani 1 1 d . . . . .
H32 H 0.756210 0.227755 0.598419 0.034 Uiso 1 1 calc R U . . .
B1 B 0.6229(2) 0.31422(12) 0.45283(11) 0.0250(4) Uani 1 1 d . . . . .
B2 B 0.5432(2) 0.15024(12) 0.38030(11) 0.0263(4) Uani 1 1 d . . . . .
O1 O 0.5746(5) 0.3831(2) 0.4180(3) 0.0301(8) Uani 0.816(5) 1 d . . P A 1
O2 O 0.7608(3) 0.30699(19) 0.46143(18) 0.0284(6) Uani 0.816(5) 1 d . . P A 1
C3 C 0.6854(6) 0.4209(4) 0.3905(4) 0.0302(11) Uani 0.816(5) 1 d . . P A 1
C4 C 0.8136(5) 0.3809(4) 0.4403(3) 0.0256(10) Uani 0.816(5) 1 d . . P A 1
C5 C 0.6754(3) 0.51004(16) 0.39931(19) 0.0447(8) Uani 0.816(5) 1 d . . P A 1
H5A H 0.591532 0.529274 0.366911 0.067 Uiso 0.816(5) 1 calc R U P A 1
H5B H 0.753161 0.535604 0.385151 0.067 Uiso 0.816(5) 1 calc R U P A 1
H5C H 0.674952 0.522660 0.451548 0.067 Uiso 0.816(5) 1 calc R U P A 1
C6 C 0.6621(3) 0.39945(18) 0.30807(15) 0.0388(7) Uani 0.816(5) 1 d . . P A 1
H6A H 0.666391 0.341871 0.302836 0.058 Uiso 0.816(5) 1 calc R U P A 1
H6B H 0.732094 0.424222 0.286091 0.058 Uiso 0.816(5) 1 calc R U P A 1
H6C H 0.572777 0.418422 0.282117 0.058 Uiso 0.816(5) 1 calc R U P A 1
C7 C 0.8701(5) 0.4252(3) 0.5117(2) 0.0477(9) Uani 0.816(5) 1 d . . P A 1
H7A H 0.912671 0.474294 0.499972 0.072 Uiso 0.816(5) 1 calc R U P A 1
H7B H 0.937644 0.392307 0.544529 0.072 Uiso 0.816(5) 1 calc R U P A 1
H7C H 0.796624 0.437801 0.537087 0.072 Uiso 0.816(5) 1 calc R U P A 1
C8 C 0.9249(4) 0.3649(2) 0.3983(2) 0.0425(8) Uani 0.816(5) 1 d . . P A 1
H8A H 0.890397 0.330081 0.355686 0.064 Uiso 0.816(5) 1 calc R U P A 1
H8B H 1.001464 0.339369 0.431963 0.064 Uiso 0.816(5) 1 calc R U P A 1
H8C H 0.954759 0.414996 0.380249 0.064 Uiso 0.816(5) 1 calc R U P A 1
O1A O 0.562(2) 0.3673(13) 0.4004(11) 0.028(3) Uani 0.184(5) 1 d . . P A 2
O2A O 0.7511(15) 0.3240(9) 0.4851(8) 0.031(3) Uani 0.184(5) 1 d . . P A 2
C3A C 0.662(3) 0.4287(17) 0.4001(15) 0.025(3) Uani 0.184(5) 1 d . . P A 2
C4A C 0.790(3) 0.3915(19) 0.4326(19) 0.029(3) Uani 0.184(5) 1 d . . P A 2
C5A C 0.6297(13) 0.4961(7) 0.4515(8) 0.042(3) Uani 0.184(5) 1 d . . P A 2
H5AA H 0.540021 0.517968 0.430182 0.063 Uiso 0.184(5) 1 calc R U P A 2
H5AB H 0.697975 0.537871 0.455173 0.063 Uiso 0.184(5) 1 calc R U P A 2
H5AC H 0.630812 0.474798 0.501428 0.063 Uiso 0.184(5) 1 calc R U P A 2
C6A C 0.6549(14) 0.4589(9) 0.3246(8) 0.044(3) Uani 0.184(5) 1 d . . P A 2
H6AA H 0.674293 0.415939 0.292446 0.065 Uiso 0.184(5) 1 calc R U P A 2
H6AB H 0.721551 0.501228 0.326140 0.065 Uiso 0.184(5) 1 calc R U P A 2
H6AC H 0.563904 0.479674 0.304457 0.065 Uiso 0.184(5) 1 calc R U P A 2
C7A C 0.9035(17) 0.4393(11) 0.4913(11) 0.047(4) Uani 0.184(5) 1 d . . P A 2
H7AA H 0.949280 0.476773 0.464158 0.070 Uiso 0.184(5) 1 calc R U P A 2
H7AB H 0.969920 0.401917 0.518980 0.070 Uiso 0.184(5) 1 calc R U P A 2
H7AC H 0.860466 0.468138 0.526352 0.070 Uiso 0.184(5) 1 calc R U P A 2
C8A C 0.866(2) 0.3458(9) 0.3828(11) 0.048(3) Uani 0.184(5) 1 d . . P A 2
H8AA H 0.802015 0.311503 0.349025 0.071 Uiso 0.184(5) 1 calc R U P A 2
H8AB H 0.936206 0.313457 0.413916 0.071 Uiso 0.184(5) 1 calc R U P A 2
H8AC H 0.907011 0.383043 0.353279 0.071 Uiso 0.184(5) 1 calc R U P A 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 Si1 C21 112.45(8) . . ?
C27 Si1 C15 108.02(8) . . ?
C21 Si1 C15 106.06(8) . . ?
C27 Si1 C1 109.22(8) . . ?
C21 Si1 C1 111.93(8) . . ?
C15 Si1 C1 109.00(8) . . ?
B2 O3 C9 106.66(14) . . ?
B2 O4 C10 106.22(14) . . ?
C2 C1 B1 122.77(16) . . ?
C2 C1 Si1 117.81(13) . . ?
B1 C1 Si1 119.41(13) . . ?
C1 C2 B2 125.32(16) . . ?
C1 C2 H2 117.3 . . ?
B2 C2 H2 117.3 . . ?
O3 C9 C12 106.47(16) . . ?
O3 C9 C11 109.24(15) . . ?
C12 C9 C11 110.72(17) . . ?
O3 C9 C10 101.80(14) . . ?
C12 C9 C10 113.45(17) . . ?
C11 C9 C10 114.42(17) . . ?
O4 C10 C14 108.98(17) . . ?
O4 C10 C13 106.17(17) . . ?
C14 C10 C13 110.5(2) . . ?
O4 C10 C9 102.26(14) . . ?
C14 C10 C9 114.99(19) . . ?
C13 C10 C9 113.19(17) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.56(17) . . ?
C20 C15 Si1 122.16(14) . . ?
C16 C15 Si1 120.25(14) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.08(18) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C26 C21 C22 117.71(17) . . ?
C26 C21 Si1 122.06(14) . . ?
C22 C21 Si1 119.35(14) . . ?
C23 C22 C21 121.10(19) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.92(19) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.04(18) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.04(19) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.03(18) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C32 117.58(17) . . ?
C28 C27 Si1 121.14(14) . . ?
C32 C27 Si1 121.13(14) . . ?
C29 C28 C27 121.66(19) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.89(18) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.57(19) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.67(19) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
O2A B1 O1A 119.1(11) . . ?
O1 B1 O2 112.4(3) . . ?
O2A B1 C1 121.7(6) . . ?
O1A B1 C1 118.2(10) . . ?
O1 B1 C1 123.1(3) . . ?
O2 B1 C1 124.3(2) . . ?
O3 B2 O4 113.90(17) . . ?
O3 B2 C2 124.63(17) . . ?
O4 B2 C2 121.45(16) . . ?
B1 O1 C3 107.9(4) . . ?
B1 O2 C4 108.5(3) . . ?
O1 C3 C6 105.6(4) . . ?
O1 C3 C5 108.7(3) . . ?
C6 C3 C5 110.0(4) . . ?
O1 C3 C4 102.1(5) . . ?
C6 C3 C4 114.0(3) . . ?
C5 C3 C4 115.6(5) . . ?
O2 C4 C7 106.9(4) . . ?
O2 C4 C8 109.8(4) . . ?
C7 C4 C8 110.0(4) . . ?
O2 C4 C3 102.8(4) . . ?
C7 C4 C3 113.6(5) . . ?
C8 C4 C3 113.2(4) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B1 O1A C3A 105.3(17) . . ?
B1 O2A C4A 99.6(13) . . ?
C4A C3A O1A 105(2) . . ?
C4A C3A C6A 114(2) . . ?
O1A C3A C6A 111(2) . . ?
C4A C3A C5A 111(2) . . ?
O1A C3A C5A 106.5(18) . . ?
C6A C3A C5A 110.0(19) . . ?
C3A C4A C8A 120(3) . . ?
C3A C4A O2A 104(2) . . ?
C8A C4A O2A 102.6(19) . . ?
C3A C4A C7A 120(3) . . ?
C8A C4A C7A 106(2) . . ?
O2A C4A C7A 100.9(19) . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
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
Si1 C27 1.8757(17) . ?
Si1 C21 1.8816(18) . ?
Si1 C15 1.8846(18) . ?
Si1 C1 1.8859(18) . ?
O3 B2 1.359(2) . ?
O3 C9 1.465(2) . ?
O4 B2 1.373(2) . ?
O4 C10 1.464(2) . ?
C1 C2 1.353(3) . ?
C1 B1 1.569(3) . ?
C2 B2 1.560(3) . ?
C2 H2 0.9500 . ?
C9 C12 1.518(3) . ?
C9 C11 1.519(3) . ?
C9 C10 1.559(3) . ?
C10 C14 1.517(3) . ?
C10 C13 1.523(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.392(3) . ?
C15 C16 1.394(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.397(3) . ?
C21 C22 1.404(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.401(3) . ?
C27 C32 1.403(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
B1 O2A 1.315(15) . ?
B1 O1A 1.36(3) . ?
B1 O1 1.366(5) . ?
B1 O2 1.375(4) . ?
O1 C3 1.470(7) . ?
O2 C4 1.443(7) . ?
C3 C6 1.519(7) . ?
C3 C5 1.521(6) . ?
C3 C4 1.569(6) . ?
C4 C7 1.509(7) . ?
C4 C8 1.516(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1A C3A 1.45(4) . ?
O2A C4A 1.60(3) . ?
C3A C4A 1.45(3) . ?
C3A C6A 1.46(3) . ?
C3A C5A 1.56(3) . ?
C4A C8A 1.52(4) . ?
C4A C7A 1.61(4) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
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
C27 Si1 C1 C2 96.87(15) . . . . ?
C21 Si1 C1 C2 -137.94(14) . . . . ?
C15 Si1 C1 C2 -20.93(16) . . . . ?
C27 Si1 C1 B1 -81.50(15) . . . . ?
C21 Si1 C1 B1 43.70(16) . . . . ?
C15 Si1 C1 B1 160.70(13) . . . . ?
B1 C1 C2 B2 2.0(3) . . . . ?
Si1 C1 C2 B2 -176.28(14) . . . . ?
B2 O3 C9 C12 -93.97(18) . . . . ?
B2 O3 C9 C11 146.43(17) . . . . ?
B2 O3 C9 C10 25.09(19) . . . . ?
B2 O4 C10 C14 146.1(2) . . . . ?
B2 O4 C10 C13 -94.85(18) . . . . ?
B2 O4 C10 C9 24.00(19) . . . . ?
O3 C9 C10 O4 -29.61(18) . . . . ?
C12 C9 C10 O4 84.37(19) . . . . ?
C11 C9 C10 O4 -147.29(16) . . . . ?
O3 C9 C10 C14 -147.55(18) . . . . ?
C12 C9 C10 C14 -33.6(3) . . . . ?
C11 C9 C10 C14 94.8(2) . . . . ?
O3 C9 C10 C13 84.2(2) . . . . ?
C12 C9 C10 C13 -161.86(19) . . . . ?
C11 C9 C10 C13 -33.5(2) . . . . ?
C27 Si1 C15 C20 -25.57(18) . . . . ?
C21 Si1 C15 C20 -146.34(16) . . . . ?
C1 Si1 C15 C20 92.98(17) . . . . ?
C27 Si1 C15 C16 156.48(16) . . . . ?
C21 Si1 C15 C16 35.71(18) . . . . ?
C1 Si1 C15 C16 -84.96(17) . . . . ?
C20 C15 C16 C17 -0.7(3) . . . . ?
Si1 C15 C16 C17 177.35(19) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
Si1 C15 C20 C19 -177.29(17) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C27 Si1 C21 C26 -21.92(17) . . . . ?
C15 Si1 C21 C26 95.94(16) . . . . ?
C1 Si1 C21 C26 -145.30(14) . . . . ?
C27 Si1 C21 C22 169.08(14) . . . . ?
C15 Si1 C21 C22 -73.07(16) . . . . ?
C1 Si1 C21 C22 45.69(16) . . . . ?
C26 C21 C22 C23 -4.0(3) . . . . ?
Si1 C21 C22 C23 165.52(15) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C25 2.2(3) . . . . ?
C23 C24 C25 C26 -3.0(3) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C22 C21 C26 C25 3.2(3) . . . . ?
Si1 C21 C26 C25 -166.01(14) . . . . ?
C21 Si1 C27 C28 64.41(18) . . . . ?
C15 Si1 C27 C28 -52.28(18) . . . . ?
C1 Si1 C27 C28 -170.70(15) . . . . ?
C21 Si1 C27 C32 -120.00(15) . . . . ?
C15 Si1 C27 C32 123.31(15) . . . . ?
C1 Si1 C27 C32 4.89(18) . . . . ?
C32 C27 C28 C29 0.4(3) . . . . ?
Si1 C27 C28 C29 176.12(17) . . . . ?
C27 C28 C29 C30 -1.5(3) . . . . ?
C28 C29 C30 C31 1.3(3) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C27 -1.3(3) . . . . ?
C28 C27 C32 C31 1.0(3) . . . . ?
Si1 C27 C32 C31 -174.73(15) . . . . ?
C2 C1 B1 O2A -103.5(8) . . . . ?
Si1 C1 B1 O2A 74.7(8) . . . . ?
C2 C1 B1 O1A 88.2(9) . . . . ?
Si1 C1 B1 O1A -93.5(9) . . . . ?
C2 C1 B1 O1 107.8(3) . . . . ?
Si1 C1 B1 O1 -73.9(3) . . . . ?
C2 C1 B1 O2 -75.9(3) . . . . ?
Si1 C1 B1 O2 102.4(2) . . . . ?
C9 O3 B2 O4 -11.2(2) . . . . ?
C9 O3 B2 C2 167.52(17) . . . . ?
C10 O4 B2 O3 -9.2(2) . . . . ?
C10 O4 B2 C2 171.99(17) . . . . ?
C1 C2 B2 O3 -12.8(3) . . . . ?
C1 C2 B2 O4 165.81(18) . . . . ?
O2 B1 O1 C3 9.0(4) . . . . ?
C1 B1 O1 C3 -174.4(3) . . . . ?
O1 B1 O2 C4 8.3(4) . . . . ?
C1 B1 O2 C4 -168.3(3) . . . . ?
B1 O1 C3 C6 98.8(4) . . . . ?
B1 O1 C3 C5 -143.2(4) . . . . ?
B1 O1 C3 C4 -20.6(5) . . . . ?
B1 O2 C4 C7 99.5(4) . . . . ?
B1 O2 C4 C8 -141.2(3) . . . . ?
B1 O2 C4 C3 -20.4(5) . . . . ?
O1 C3 C4 O2 24.5(5) . . . . ?
C6 C3 C4 O2 -88.8(5) . . . . ?
C5 C3 C4 O2 142.3(4) . . . . ?
O1 C3 C4 C7 -90.7(5) . . . . ?
C6 C3 C4 C7 156.0(5) . . . . ?
C5 C3 C4 C7 27.2(7) . . . . ?
O1 C3 C4 C8 142.9(5) . . . . ?
C6 C3 C4 C8 29.6(7) . . . . ?
C5 C3 C4 C8 -99.2(5) . . . . ?
O2A B1 O1A C3A -5(2) . . . . ?
C1 B1 O1A C3A 163.2(13) . . . . ?
O1A B1 O2A C4A -11.1(19) . . . . ?
C1 B1 O2A C4A -179.2(13) . . . . ?
B1 O1A C3A C4A 21(3) . . . . ?
B1 O1A C3A C6A 143.7(16) . . . . ?
B1 O1A C3A C5A -96.5(19) . . . . ?
O1A C3A C4A C8A 87(3) . . . . ?
C6A C3A C4A C8A -34(3) . . . . ?
C5A C3A C4A C8A -159(2) . . . . ?
O1A C3A C4A O2A -27(3) . . . . ?
C6A C3A C4A O2A -148(2) . . . . ?
C5A C3A C4A O2A 88(3) . . . . ?
O1A C3A C4A C7A -139(2) . . . . ?
C6A C3A C4A C7A 100(3) . . . . ?
C5A C3A C4A C7A -24(3) . . . . ?
B1 O2A C4A C3A 23(3) . . . . ?
B1 O2A C4A C8A -102.3(17) . . . . ?
B1 O2A C4A C7A 148.3(17) . . . . ?
