#------------------------------------------------------------------------------
#$Date: 2020-09-15 00:24:16 +0300 (Tue, 15 Sep 2020) $
#$Revision: 256410 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518041.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_4518041
loop_
_publ_author_name
'Desrosiers, Vincent'
'Garcia, Cecilia Zavaleta'
'Fontaine, Frédéric-Georges'
_publ_section_title
;
 Boron Recycling in the Metal-Free Transfer C--H Borylation of Terminal
 Alkynes and Heteroarenes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              11046
_journal_paper_doi               10.1021/acscatal.0c02682
_journal_year                    2020
_chemical_formula_moiety         'C15 H19 B N2 O2 S Si, C3 H3 O'
_chemical_formula_sum            'C18 H22 B N2 O3 S Si'
_chemical_formula_weight         385.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                104.461(2)
_cell_angle_beta                 99.599(2)
_cell_angle_gamma                96.061(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5976(4)
_cell_length_b                   9.2734(5)
_cell_length_c                   12.5694(6)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.876
_cell_measurement_theta_min      4.985
_cell_volume                     945.36(8)
_computing_cell_refinement
;
SAINT (2017) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2017) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25688
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.115
_diffrn_reflns_theta_min         4.985
_diffrn_source                   'Microfocus Source'
_diffrn_source_current           0.65
_diffrn_source_power             0.02912
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_source_voltage           44.8
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.7340.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       prism
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0481
_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)+(0.1004P)²+0.3033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3534
_reflns_number_total             3602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c02682_si_002.cif
_cod_data_source_block           fred75
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4518041
_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_max   0.754
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H21A-O21 = H22A-O22
 0.87 with sigma of 0.02
3. Others
 Fixed Sof: H21(0.5) H22(0.5) O21(0.5) H21A(0.5) O22(0.5) H22A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C21(H21),
 C22(H22), C23(H23)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
S1 S 0.46935(5) 0.71334(5) 0.55701(3) 0.03447(16) Uani 1 1 d . . . . .
Si1 Si 0.31884(5) 0.55939(5) 0.18209(4) 0.03060(17) Uani 1 1 d . . . . .
O1 O 0.53793(13) 0.92329(13) 0.27730(10) 0.0313(3) Uani 1 1 d . . . . .
O2 O 0.70229(13) 0.73505(13) 0.27915(10) 0.0304(3) Uani 1 1 d . . . . .
N1 N 0.65120(16) 0.88527(15) 0.46014(12) 0.0299(3) Uani 1 1 d . . . . .
N2 N 0.73569(17) 0.92257(16) 0.64068(12) 0.0328(3) Uani 1 1 d . . . . .
C1 C 0.62432(19) 0.84361(18) 0.55083(14) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.3805(2) 0.64094(18) 0.41272(15) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.289854 0.564867 0.395309 0.038 Uiso 1 1 calc R U . . .
C3 C 0.42461(19) 0.67964(18) 0.32528(14) 0.0295(3) Uani 1 1 d . . . . .
C4 C 0.7839(2) 0.99774(19) 0.49525(15) 0.0337(4) Uani 1 1 d . . . . .
H4 H 0.830161 1.049461 0.448989 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8354(2) 1.0206(2) 0.60644(15) 0.0359(4) Uani 1 1 d . . . . .
H5 H 0.923997 1.091130 0.652584 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7489(2) 0.9071(2) 0.75453(15) 0.0378(4) Uani 1 1 d . . . . .
H6A H 0.697967 0.984639 0.798326 0.057 Uiso 1 1 calc R U . . .
H6B H 0.861827 0.919336 0.789794 0.057 Uiso 1 1 calc R U . . .
H6C H 0.695724 0.807112 0.751856 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1234(2) 0.4565(2) 0.18988(17) 0.0390(4) Uani 1 1 d . . . . .
H7A H 0.069560 0.395248 0.114706 0.059 Uiso 1 1 calc R U . . .
H7B H 0.056100 0.529435 0.219562 0.059 Uiso 1 1 calc R U . . .
H7C H 0.142340 0.390953 0.239456 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2745(2) 0.6756(2) 0.08157(15) 0.0379(4) Uani 1 1 d . . . . .
H8A H 0.374268 0.732594 0.076228 0.057 Uiso 1 1 calc R U . . .
H8B H 0.202945 0.745842 0.108448 0.057 Uiso 1 1 calc R U . . .
H8C H 0.223107 0.609316 0.007470 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4521(2) 0.4226(2) 0.12947(16) 0.0380(4) Uani 1 1 d . . . . .
H9A H 0.394086 0.348753 0.060230 0.057 Uiso 1 1 calc R U . . .
H9B H 0.485623 0.370368 0.186253 0.057 Uiso 1 1 calc R U . . .
H9C H 0.546394 0.476949 0.114356 0.057 Uiso 1 1 calc R U . . .
C10 C 0.64047(19) 0.92700(19) 0.20639(14) 0.0314(4) Uani 1 1 d . . . . .
C11 C 0.73717(19) 0.81450(19) 0.20660(14) 0.0301(3) Uani 1 1 d . . . . .
C12 C 0.84776(19) 0.79378(19) 0.13851(14) 0.0336(4) Uani 1 1 d . . . . .
H12 H 0.911895 0.716338 0.138046 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8625(2) 0.8911(2) 0.06977(15) 0.0381(4) Uani 1 1 d . . . . .
H13 H 0.938102 0.879616 0.022274 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7681(2) 1.0034(2) 0.07048(16) 0.0408(4) Uani 1 1 d . . . . .
H14 H 0.780686 1.068364 0.023837 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6539(2) 1.0229(2) 0.13914(16) 0.0373(4) Uani 1 1 d . . . . .
H15 H 0.588429 1.099319 0.139156 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8898(2) 0.4871(2) 0.40278(16) 0.0383(4) Uani 1 1 d . . . . .
H21 H 0.814265 0.477621 0.336063 0.046 Uiso 0.5 1 calc R U P A 2
C22 C 0.9547(2) 0.3614(2) 0.42125(17) 0.0395(4) Uani 1 1 d . . . . .
H22 H 0.923304 0.266411 0.366908 0.047 Uiso 0.5 1 calc R U P B 2
C23 C 1.0641(2) 0.3748(2) 0.51822(17) 0.0391(4) Uani 1 1 d . . . . .
H23 H 1.107785 0.289122 0.530684 0.047 Uiso 1 1 calc R U . . .
B1 B 0.5734(2) 0.8037(2) 0.33397(16) 0.0292(4) Uani 1 1 d . . . . .
O21 O 0.7918(3) 0.4660(3) 0.3105(2) 0.0342(5) Uani 0.5 1 d D . P C 1
H21A H 0.753(5) 0.546(3) 0.306(4) 0.041 Uiso 0.5 1 d D U P D 1
O22 O 0.9220(3) 0.2289(3) 0.3471(2) 0.0361(5) Uani 0.5 1 d D . P E 1
H22A H 0.853(4) 0.236(5) 0.293(3) 0.043 Uiso 0.5 1 d D U P F 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'
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'
S S 0.3331 0.5567 '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
C1 S1 C2 100.71(8) . . ?
C7 Si1 C3 110.50(8) . . ?
C7 Si1 C8 107.15(9) . . ?
C8 Si1 C3 111.68(8) . . ?
C9 Si1 C3 107.60(8) . . ?
C9 Si1 C7 110.37(9) . . ?
C9 Si1 C8 109.56(9) . . ?
C10 O1 B1 107.66(12) . . ?
C11 O2 B1 107.27(12) . . ?
C1 N1 C4 107.05(14) . . ?
C1 N1 B1 127.39(14) . . ?
C4 N1 B1 124.51(14) . . ?
C1 N2 C5 107.98(15) . . ?
C1 N2 C6 126.02(15) . . ?
C5 N2 C6 126.00(15) . . ?
N1 C1 S1 126.88(13) . . ?
N1 C1 N2 109.56(15) . . ?
N2 C1 S1 123.54(13) . . ?
S1 C2 H2 115.8 . . ?
C3 C2 S1 128.34(13) . . ?
C3 C2 H2 115.8 . . ?
C2 C3 Si1 116.26(12) . . ?
C2 C3 B1 124.74(15) . . ?
B1 C3 Si1 118.45(12) . . ?
N1 C4 H4 126.0 . . ?
C5 C4 N1 108.09(16) . . ?
C5 C4 H4 126.0 . . ?
N2 C5 H5 126.3 . . ?
C4 C5 N2 107.31(15) . . ?
C4 C5 H5 126.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C11 110.93(14) . . ?
O1 C10 C15 127.81(16) . . ?
C15 C10 C11 121.26(16) . . ?
O2 C11 C10 110.46(14) . . ?
O2 C11 C12 128.17(15) . . ?
C12 C11 C10 121.37(16) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.82(16) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.81(16) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.18(17) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 117.56(17) . . ?
C10 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C22 C21 H21 120.1 . . ?
C23 C21 H21 120.1 2_766 . ?
C23 C21 C22 119.85(18) 2_766 . ?
O21 C21 C22 116.4(2) . . ?
O21 C21 C23 123.8(2) . 2_766 ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.15(18) . . ?
C23 C22 H22 119.9 . . ?
O22 C22 C21 122.8(2) . . ?
O22 C22 C23 117.0(2) . . ?
C21 C23 H23 120.0 2_766 . ?
C22 C23 C21 120.00(17) . 2_766 ?
C22 C23 H23 120.0 . . ?
O1 B1 O2 103.56(13) . . ?
O1 B1 N1 107.18(13) . . ?
O1 B1 C3 115.53(13) . . ?
O2 B1 N1 107.36(12) . . ?
O2 B1 C3 111.94(13) . . ?
N1 B1 C3 110.71(14) . . ?
C21 O21 H21A 111(3) . . ?
C22 O22 H22A 107(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
S1 C1 1.7268(17) . ?
S1 C2 1.7735(18) . ?
Si1 C3 1.8835(17) . ?
Si1 C7 1.8724(18) . ?
Si1 C8 1.8735(19) . ?
Si1 C9 1.8710(18) . ?
O1 C10 1.358(2) . ?
O1 B1 1.491(2) . ?
O2 C11 1.358(2) . ?
O2 B1 1.514(2) . ?
N1 C1 1.338(2) . ?
N1 C4 1.391(2) . ?
N1 B1 1.573(2) . ?
N2 C1 1.344(2) . ?
N2 C5 1.378(2) . ?
N2 C6 1.460(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.337(2) . ?
C3 B1 1.597(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.349(3) . ?
C5 H5 0.9500 . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.401(2) . ?
C10 C15 1.380(2) . ?
C11 C12 1.379(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(3) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.398(3) . ?
C21 C23 1.382(3) 2_766 ?
C21 O21 1.273(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C22 O22 1.314(3) . ?
C23 H23 0.9500 . ?
O21 H21A 0.856(19) . ?
O22 H22A 0.844(19) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O21 H21A O2 0.856(19) 1.94(2) 2.786(3) 168(4) . yes
O22 H22A O21 0.844(19) 2.22(4) 2.675(3) 114(4) . yes
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
S1 C2 C3 Si1 171.78(10) . . . . ?
S1 C2 C3 B1 0.4(2) . . . . ?
Si1 C3 B1 O1 61.29(17) . . . . ?
Si1 C3 B1 O2 -56.92(17) . . . . ?
Si1 C3 B1 N1 -176.67(10) . . . . ?
O1 C10 C11 O2 -0.92(18) . . . . ?
O1 C10 C11 C12 178.18(14) . . . . ?
O1 C10 C15 C14 -178.84(16) . . . . ?
O2 C11 C12 C13 179.94(15) . . . . ?
N1 C4 C5 N2 0.16(19) . . . . ?
C1 S1 C2 C3 -0.11(18) . . . . ?
C1 N1 C4 C5 0.62(18) . . . . ?
C1 N1 B1 O1 139.45(15) . . . . ?
C1 N1 B1 O2 -109.83(17) . . . . ?
C1 N1 B1 C3 12.6(2) . . . . ?
C1 N2 C5 C4 -0.88(18) . . . . ?
C2 S1 C1 N1 6.83(16) . . . . ?
C2 S1 C1 N2 -175.14(13) . . . . ?
C2 C3 B1 O1 -127.48(17) . . . . ?
C2 C3 B1 O2 114.31(18) . . . . ?
C2 C3 B1 N1 -5.4(2) . . . . ?
C4 N1 C1 S1 177.08(12) . . . . ?
C4 N1 C1 N2 -1.18(17) . . . . ?
C4 N1 B1 O1 -53.88(19) . . . . ?
C4 N1 B1 O2 56.85(19) . . . . ?
C4 N1 B1 C3 179.31(14) . . . . ?
C5 N2 C1 S1 -177.04(12) . . . . ?
C5 N2 C1 N1 1.29(17) . . . . ?
C6 N2 C1 S1 3.0(2) . . . . ?
C6 N2 C1 N1 -178.64(14) . . . . ?
C6 N2 C5 C4 179.05(15) . . . . ?
C7 Si1 C3 C2 21.36(15) . . . . ?
C7 Si1 C3 B1 -166.67(12) . . . . ?
C8 Si1 C3 C2 140.54(13) . . . . ?
C8 Si1 C3 B1 -47.49(14) . . . . ?
C9 Si1 C3 C2 -99.20(14) . . . . ?
C9 Si1 C3 B1 72.77(14) . . . . ?
C10 O1 B1 O2 -3.53(16) . . . . ?
C10 O1 B1 N1 109.79(14) . . . . ?
C10 O1 B1 C3 -126.30(14) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C11 O2 B1 O1 3.00(16) . . . . ?
C11 O2 B1 N1 -110.20(14) . . . . ?
C11 O2 B1 C3 128.11(14) . . . . ?
C11 C10 C15 C14 0.1(2) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C10 0.6(3) . . . . ?
C15 C10 C11 O2 179.94(15) . . . . ?
C15 C10 C11 C12 -1.0(2) . . . . ?
C21 C22 C23 C21 -0.2(3) . . . 2_766 ?
C23 C21 C22 C23 0.2(3) 2_766 . . . ?
C23 C21 C22 O22 -176.5(2) 2_766 . . . ?
B1 O1 C10 C11 2.89(17) . . . . ?
B1 O1 C10 C15 -178.05(17) . . . . ?
B1 O2 C11 C10 -1.43(17) . . . . ?
B1 O2 C11 C12 179.54(16) . . . . ?
B1 N1 C1 S1 -14.4(2) . . . . ?
B1 N1 C1 N2 167.36(13) . . . . ?
B1 N1 C4 C5 -168.34(14) . . . . ?
O21 C21 C22 C23 178.82(19) . . . . ?
O21 C21 C22 O22 2.1(3) . . . . ?
O22 C22 C23 C21 176.69(19) . . . 2_766 ?
