#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:53:38 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568728.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_1568728
loop_
_publ_author_name
'Gilmer, Jannik'
'Trageser, Timo'
'Čaić, Luis'
'Virovets, Alexander'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Fantuzzi, Felipe'
'Wagner, Matthias'
_publ_section_title
;
 Catalyst-free diboration and silaboration of alkenes and alkynes using
 bis(9-heterofluorenyl)s.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              4589
_journal_page_last               4596
_journal_paper_doi               10.1039/d3sc01395b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C46 H58 B Cl Si'
_chemical_formula_sum            'C46 H58 B Cl Si'
_chemical_formula_weight         685.27
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                115.332(15)
_cell_angle_beta                 91.157(11)
_cell_angle_gamma                102.693(11)
_cell_formula_units_Z            2
_cell_length_a                   9.8879(12)
_cell_length_b                   14.446(2)
_cell_length_c                   16.292(3)
_cell_measurement_reflns_used    1088
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.8170
_cell_measurement_theta_min      4.3570
_cell_volume                     2034.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8415
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        20.812
_diffrn_reflns_theta_max         20.812
_diffrn_reflns_theta_min         3.955
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.055
_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     511
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0705
_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)+(0.0951P)²+0.0430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2608
_reflns_number_total             4168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01395b3.cif
_cod_data_source_block           wa3322
_cod_depositor_comments
'Adding full bibliography for 1568727--1568737.cif.'
_cod_original_cell_volume        2034.6(6)
_cod_database_code               1568728
_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   0.964
_shelx_estimated_absorpt_t_max   0.991
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
Cl1 Cl 0.06848(16) 0.88379(13) 0.42981(12) 0.0488(6) Uani 1 1 d . . . . .
Si1 Si 0.16541(17) 0.76616(13) 0.35323(12) 0.0360(5) Uani 1 1 d . . . . .
C1 C 0.4487(6) 0.7762(4) 0.4078(4) 0.0348(16) Uani 1 1 d . . . . .
C2 C 0.3212(6) 0.7905(4) 0.4292(4) 0.0336(15) Uani 1 1 d . . . . .
H2 H 0.311090 0.816843 0.492425 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5676(6) 0.8043(5) 0.4884(4) 0.0429(17) Uani 1 1 d . . . . .
C4 C 0.6992(6) 0.7800(6) 0.4496(5) 0.060(2) Uani 1 1 d . . . . .
H4A H 0.677895 0.707024 0.401371 0.090 Uiso 1 1 calc R U . . .
H4B H 0.767612 0.788608 0.498302 0.090 Uiso 1 1 calc R U . . .
H4C H 0.738034 0.828721 0.423704 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5932(8) 0.9233(6) 0.5577(5) 0.079(3) Uani 1 1 d . . . . .
H5A H 0.614470 0.967103 0.525053 0.118 Uiso 1 1 calc R U . . .
H5B H 0.672161 0.942680 0.604210 0.118 Uiso 1 1 calc R U . . .
H5C H 0.509235 0.935060 0.587375 0.118 Uiso 1 1 calc R U . . .
C6 C 0.5187(8) 0.7391(7) 0.5371(6) 0.081(3) Uani 1 1 d . . . . .
H6A H 0.433332 0.755020 0.563024 0.121 Uiso 1 1 calc R U . . .
H6B H 0.591410 0.755324 0.586516 0.121 Uiso 1 1 calc R U . . .
H6C H 0.499140 0.663875 0.493973 0.121 Uiso 1 1 calc R U . . .
C11 C 0.4415(6) 0.6068(4) 0.2474(4) 0.0308(16) Uani 1 1 d . . . . .
C12 C 0.5170(6) 0.5845(5) 0.1714(4) 0.0343(16) Uani 1 1 d . . . . .
C13 C 0.4985(7) 0.4832(5) 0.1066(5) 0.0476(18) Uani 1 1 d . . . . .
H13 H 0.549471 0.468039 0.055557 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4049(6) 0.4019(5) 0.1153(5) 0.0417(17) Uani 1 1 d . . . . .
H14 H 0.392277 0.331663 0.068766 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3293(6) 0.4184(4) 0.1885(4) 0.0304(15) Uani 1 1 d . . . . .
C16 C 0.3487(6) 0.5236(4) 0.2549(4) 0.0342(16) Uani 1 1 d . . . . .
H16 H 0.297670 0.538379 0.305823 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5952(6) 0.7727(5) 0.2583(4) 0.0304(15) Uani 1 1 d . . . . .
C22 C 0.6116(6) 0.6864(4) 0.1810(4) 0.0347(16) Uani 1 1 d . . . . .
C23 C 0.7119(7) 0.7001(5) 0.1262(5) 0.0470(18) Uani 1 1 d . . . . .
H23 H 0.726133 0.641004 0.074380 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7918(6) 0.8022(5) 0.1484(5) 0.0433(17) Uani 1 1 d . . . . .
H24 H 0.860252 0.811110 0.110525 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7758(6) 0.8909(4) 0.2231(4) 0.0320(16) Uani 1 1 d . . . . .
C26 C 0.6760(6) 0.8741(4) 0.2774(4) 0.0332(16) Uani 1 1 d . . . . .
H26 H 0.661926 0.933341 0.329253 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0289(6) 0.6367(5) 0.3036(4) 0.0362(16) Uani 1 1 d . . . . .
C32 C -0.0026(6) 0.6065(5) 0.2102(4) 0.0351(16) Uani 1 1 d . . . . .
C33 C -0.1163(7) 0.5200(5) 0.1609(5) 0.0448(18) Uani 1 1 d . . . . .
H33 H -0.142796 0.500424 0.098194 0.054 Uiso 1 1 calc R U . . .
C34 C -0.1908(6) 0.4626(5) 0.2022(5) 0.0447(18) Uani 1 1 d . . . . .
H34 H -0.266990 0.403980 0.166720 0.054 Uiso 1 1 calc R U . . .
C35 C -0.1577(6) 0.4879(5) 0.2945(5) 0.0371(17) Uani 1 1 d . . . . .
C36 C -0.0481(6) 0.5778(5) 0.3439(4) 0.0414(17) Uani 1 1 d . . . . .
H36 H -0.025139 0.599548 0.407488 0.050 Uiso 1 1 calc R U . . .
C41 C 0.1853(6) 0.7615(5) 0.2384(4) 0.0316(15) Uani 1 1 d . . . . .
C42 C 0.0842(6) 0.6745(4) 0.1739(4) 0.0314(15) Uani 1 1 d . . . . .
C43 C 0.0704(6) 0.6583(5) 0.0830(4) 0.0405(17) Uani 1 1 d . . . . .
H43 H 0.001837 0.599593 0.038765 0.049 Uiso 1 1 calc R U . . .
C44 C 0.1583(6) 0.7289(5) 0.0575(4) 0.0403(17) Uani 1 1 d . . . . .
H44 H 0.148778 0.717131 -0.004603 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2592(5) 0.8160(4) 0.1206(4) 0.0277(15) Uani 1 1 d . . . . .
C46 C 0.2712(6) 0.8302(4) 0.2110(4) 0.0307(15) Uani 1 1 d . . . . .
H46 H 0.340236 0.888625 0.255084 0.037 Uiso 1 1 calc R U . . .
C151 C 0.2241(6) 0.3266(4) 0.1942(4) 0.0378(16) Uani 1 1 d . . . . .
C152 C 0.2686(8) 0.2242(5) 0.1493(7) 0.093(3) Uani 1 1 d . . . . .
H15A H 0.277438 0.207009 0.084853 0.139 Uiso 1 1 calc R U . . .
H15B H 0.198382 0.167051 0.152979 0.139 Uiso 1 1 calc R U . . .
H15C H 0.358925 0.232246 0.180869 0.139 Uiso 1 1 calc R U . . .
C153 C 0.2073(11) 0.3470(6) 0.2921(6) 0.106(4) Uani 1 1 d . . . . .
H15D H 0.299431 0.376545 0.328944 0.159 Uiso 1 1 calc R U . . .
H15E H 0.162123 0.280332 0.293681 0.159 Uiso 1 1 calc R U . . .
H15F H 0.149428 0.397323 0.317081 0.159 Uiso 1 1 calc R U . . .
C154 C 0.0851(7) 0.3142(7) 0.1465(7) 0.098(4) Uani 1 1 d . . . . .
H15G H 0.060514 0.382314 0.171824 0.148 Uiso 1 1 calc R U . . .
H15H H 0.013500 0.261831 0.155605 0.148 Uiso 1 1 calc R U . . .
H15I H 0.090592 0.290193 0.080813 0.148 Uiso 1 1 calc R U . . .
C251 C 0.8689(6) 0.9991(5) 0.2407(5) 0.0382(17) Uani 1 1 d . . . . .
C252 C 1.0221(6) 1.0030(5) 0.2620(5) 0.052(2) Uani 1 1 d . . . . .
H25A H 1.032584 0.987498 0.314430 0.077 Uiso 1 1 calc R U . . .
H25B H 1.080500 1.073671 0.276653 0.077 Uiso 1 1 calc R U . . .
H25C H 1.051192 0.950247 0.208547 0.077 Uiso 1 1 calc R U . . .
C253 C 0.8506(7) 1.0219(5) 0.1602(5) 0.057(2) Uani 1 1 d . . . . .
H25D H 0.882020 0.970314 0.107098 0.086 Uiso 1 1 calc R U . . .
H25E H 0.906249 1.093418 0.174894 0.086 Uiso 1 1 calc R U . . .
H25F H 0.751759 1.016868 0.145941 0.086 Uiso 1 1 calc R U . . .
C254 C 0.8311(7) 1.0886(5) 0.3248(5) 0.057(2) Uani 1 1 d . . . . .
H25G H 0.733426 1.088512 0.313265 0.086 Uiso 1 1 calc R U . . .
H25H H 0.892074 1.157043 0.335095 0.086 Uiso 1 1 calc R U . . .
H25I H 0.844059 1.076866 0.379039 0.086 Uiso 1 1 calc R U . . .
C351 C -0.2414(6) 0.4244(5) 0.3385(5) 0.0408(17) Uani 1 1 d . . . . .
C451 C 0.3503(6) 0.8909(4) 0.0887(4) 0.0323(15) Uani 1 1 d . . . . .
C452 C 0.4583(6) 0.8356(5) 0.0341(4) 0.0468(18) Uani 1 1 d . . . . .
H45A H 0.520509 0.883350 0.014825 0.070 Uiso 1 1 calc R U . . .
H45B H 0.409633 0.771047 -0.020050 0.070 Uiso 1 1 calc R U . . .
H45C H 0.513424 0.817087 0.072821 0.070 Uiso 1 1 calc R U . . .
C453 C 0.4290(7) 0.9949(5) 0.1686(4) 0.0451(18) Uani 1 1 d . . . . .
H45D H 0.493906 0.980822 0.205434 0.068 Uiso 1 1 calc R U . . .
H45E H 0.362178 1.028742 0.206724 0.068 Uiso 1 1 calc R U . . .
H45F H 0.481594 1.042076 0.144868 0.068 Uiso 1 1 calc R U . . .
C454 C 0.2627(7) 0.9185(5) 0.0274(5) 0.058(2) Uani 1 1 d . . . . .
H45G H 0.323671 0.968270 0.009570 0.087 Uiso 1 1 calc R U . . .
H45H H 0.191381 0.951033 0.061200 0.087 Uiso 1 1 calc R U . . .
H45I H 0.217119 0.853858 -0.027557 0.087 Uiso 1 1 calc R U . . .
B1 B 0.4930(6) 0.7293(5) 0.3146(5) 0.0264(17) Uani 1 1 d . . . . .
C352 C -0.1461(15) 0.4038(15) 0.3978(15) 0.045(5) Uani 0.59(2) 1 d . U P A 1
H35A H -0.086115 0.471176 0.443296 0.068 Uiso 0.59(2) 1 calc R U P A 1
H35B H -0.087828 0.359627 0.359689 0.068 Uiso 0.59(2) 1 calc R U P A 1
H35C H -0.201858 0.367029 0.429060 0.068 Uiso 0.59(2) 1 calc R U P A 1
C353 C -0.339(2) 0.4877(14) 0.3958(14) 0.060(5) Uani 0.59(2) 1 d . U P A 1
H35D H -0.394516 0.447933 0.424773 0.090 Uiso 0.59(2) 1 calc R U P A 1
H35E H -0.401095 0.500194 0.356233 0.090 Uiso 0.59(2) 1 calc R U P A 1
H35F H -0.283167 0.555759 0.443225 0.090 Uiso 0.59(2) 1 calc R U P A 1
C354 C -0.3266(19) 0.3153(12) 0.2680(10) 0.054(5) Uani 0.59(2) 1 d . U P A 1
H35G H -0.263743 0.275655 0.230497 0.081 Uiso 0.59(2) 1 calc R U P A 1
H35H H -0.394361 0.323720 0.228691 0.081 Uiso 0.59(2) 1 calc R U P A 1
H35I H -0.376384 0.276498 0.299817 0.081 Uiso 0.59(2) 1 calc R U P A 1
C355 C -0.262(5) 0.298(3) 0.271(3) 0.068(13) Uani 0.27(2) 1 d . U P A 2
H35J H -0.172999 0.285974 0.249497 0.103 Uiso 0.27(2) 1 calc R U P A 2
H35K H -0.331951 0.276488 0.218284 0.103 Uiso 0.27(2) 1 calc R U P A 2
H35L H -0.294131 0.257055 0.304645 0.103 Uiso 0.27(2) 1 calc R U P A 2
C356 C -0.168(3) 0.443(3) 0.434(2) 0.031(9) Uani 0.27(2) 1 d . U P A 2
H35M H -0.191011 0.376983 0.439722 0.047 Uiso 0.27(2) 1 calc R U P A 2
H35N H -0.200882 0.497436 0.483844 0.047 Uiso 0.27(2) 1 calc R U P A 2
H35O H -0.066336 0.466922 0.436818 0.047 Uiso 0.27(2) 1 calc R U P A 2
C357 C -0.384(3) 0.451(3) 0.354(2) 0.020(7) Uani 0.27(2) 1 d . U P A 2
H35P H -0.450161 0.393314 0.359857 0.030 Uiso 0.27(2) 1 calc R U P A 2
H35Q H -0.419860 0.459122 0.301412 0.030 Uiso 0.27(2) 1 calc R U P A 2
H35R H -0.373441 0.516886 0.409754 0.030 Uiso 0.27(2) 1 calc R U P A 2
C35A C -0.177(7) 0.357(6) 0.344(5) 0.07(2) Uani 0.141(13) 1 d . U P A 3
H35S H -0.076305 0.383805 0.347808 0.104 Uiso 0.141(13) 1 calc R U P A 3
H35T H -0.209750 0.288706 0.290027 0.104 Uiso 0.141(13) 1 calc R U P A 3
H35U H -0.197940 0.347828 0.399344 0.104 Uiso 0.141(13) 1 calc R U P A 3
C35B C -0.389(5) 0.397(6) 0.310(5) 0.053(18) Uani 0.141(13) 1 d . U P A 3
H35V H -0.421836 0.319885 0.273818 0.079 Uiso 0.141(13) 1 calc R U P A 3
H35W H -0.407349 0.432089 0.273146 0.079 Uiso 0.141(13) 1 calc R U P A 3
H35X H -0.437825 0.419348 0.364367 0.079 Uiso 0.141(13) 1 calc R U P A 3
C35C C -0.224(6) 0.512(4) 0.451(3) 0.053(17) Uani 0.141(13) 1 d . U P A 3
H35Y H -0.253897 0.473360 0.487350 0.079 Uiso 0.141(13) 1 calc R U P A 3
H H -0.281779 0.561338 0.458835 0.079 Uiso 0.141(13) 1 calc R U P A 3
HA H -0.125686 0.551387 0.472210 0.079 Uiso 0.141(13) 1 calc R U P A 3
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
C2 Si1 C41 119.2(3) . . ?
C2 Si1 C31 122.2(3) . . ?
C41 Si1 C31 92.2(3) . . ?
C2 Si1 Cl1 104.3(2) . . ?
C41 Si1 Cl1 110.79(19) . . ?
C31 Si1 Cl1 107.6(2) . . ?
C2 C1 B1 127.7(5) . . ?
C2 C1 C3 118.7(6) . . ?
B1 C1 C3 113.4(5) . . ?
C1 C2 Si1 129.0(5) . . ?
C1 C2 H2 115.5 . . ?
Si1 C2 H2 115.5 . . ?
C6 C3 C4 109.1(6) . . ?
C6 C3 C5 108.5(6) . . ?
C4 C3 C5 111.2(6) . . ?
C6 C3 C1 108.8(5) . . ?
C4 C3 C1 110.0(5) . . ?
C5 C3 C1 109.1(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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 . . ?
C16 C11 C12 119.2(5) . . ?
C16 C11 B1 132.0(6) . . ?
C12 C11 B1 108.6(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 C22 131.3(6) . . ?
C11 C12 C22 108.7(5) . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 123.1(6) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 116.7(5) . . ?
C14 C15 C151 121.4(5) . . ?
C16 C15 C151 121.8(6) . . ?
C11 C16 C15 121.3(6) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C22 C21 C26 119.2(6) . . ?
C22 C21 B1 107.7(5) . . ?
C26 C21 B1 132.7(6) . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 C12 128.0(6) . . ?
C21 C22 C12 111.9(6) . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 122.9(6) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 116.7(5) . . ?
C24 C25 C251 118.4(6) . . ?
C26 C25 C251 124.9(6) . . ?
C25 C26 C21 122.2(6) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C36 C31 C32 119.9(6) . . ?
C36 C31 Si1 132.2(5) . . ?
C32 C31 Si1 107.6(4) . . ?
C33 C32 C31 118.1(6) . . ?
C33 C32 C42 125.9(6) . . ?
C31 C32 C42 115.9(5) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 122.3(6) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 116.1(6) . . ?
C34 C35 C351 121.4(6) . . ?
C36 C35 C351 122.5(6) . . ?
C31 C36 C35 122.6(6) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C46 C41 C42 119.5(5) . . ?
C46 C41 Si1 131.8(5) . . ?
C42 C41 Si1 108.5(5) . . ?
C43 C42 C41 119.6(6) . . ?
C43 C42 C32 125.1(6) . . ?
C41 C42 C32 115.3(6) . . ?
C42 C43 C44 119.5(6) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 121.7(6) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 117.6(6) . . ?
C44 C45 C451 119.2(5) . . ?
C46 C45 C451 123.3(5) . . ?
C41 C46 C45 122.0(5) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C154 C151 C153 108.5(7) . . ?
C154 C151 C152 109.6(6) . . ?
C153 C151 C152 107.1(6) . . ?
C154 C151 C15 107.9(5) . . ?
C153 C151 C15 112.2(5) . . ?
C152 C151 C15 111.6(5) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C253 C251 C252 110.2(6) . . ?
C253 C251 C25 111.2(5) . . ?
C252 C251 C25 109.9(4) . . ?
C253 C251 C254 107.4(5) . . ?
C252 C251 C254 107.3(5) . . ?
C25 C251 C254 110.7(5) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C35A C351 C35B 122(4) . . ?
C35A C351 C35 111(3) . . ?
C35B C351 C35 112(2) . . ?
C352 C351 C35 110.5(7) . . ?
C352 C351 C353 110.2(11) . . ?
C35 C351 C353 108.0(7) . . ?
C352 C351 C354 105.7(9) . . ?
C35 C351 C354 112.6(7) . . ?
C353 C351 C354 109.9(10) . . ?
C35 C351 C357 109.7(10) . . ?
C35 C351 C356 114.6(11) . . ?
C357 C351 C356 108.0(16) . . ?
C35 C351 C355 108.6(15) . . ?
C357 C351 C355 110.5(18) . . ?
C356 C351 C355 105.4(17) . . ?
C35A C351 C35C 100(4) . . ?
C35B C351 C35C 103(3) . . ?
C35 C351 C35C 104.3(17) . . ?
C45 C451 C453 112.3(5) . . ?
C45 C451 C454 111.5(5) . . ?
C453 C451 C454 107.3(5) . . ?
C45 C451 C452 108.0(4) . . ?
C453 C451 C452 108.3(5) . . ?
C454 C451 C452 109.4(5) . . ?
C451 C452 H45A 109.5 . . ?
C451 C452 H45B 109.5 . . ?
H45A C452 H45B 109.5 . . ?
C451 C452 H45C 109.5 . . ?
H45A C452 H45C 109.5 . . ?
H45B C452 H45C 109.5 . . ?
C451 C453 H45D 109.5 . . ?
C451 C453 H45E 109.5 . . ?
H45D C453 H45E 109.5 . . ?
C451 C453 H45F 109.5 . . ?
H45D C453 H45F 109.5 . . ?
H45E C453 H45F 109.5 . . ?
C451 C454 H45G 109.5 . . ?
C451 C454 H45H 109.5 . . ?
H45G C454 H45H 109.5 . . ?
C451 C454 H45I 109.5 . . ?
H45G C454 H45I 109.5 . . ?
H45H C454 H45I 109.5 . . ?
C1 B1 C21 135.3(5) . . ?
C1 B1 C11 122.1(6) . . ?
C21 B1 C11 102.6(5) . . ?
C351 C352 H35A 109.5 . . ?
C351 C352 H35B 109.5 . . ?
H35A C352 H35B 109.5 . . ?
C351 C352 H35C 109.5 . . ?
H35A C352 H35C 109.5 . . ?
H35B C352 H35C 109.5 . . ?
C351 C353 H35D 109.5 . . ?
C351 C353 H35E 109.5 . . ?
H35D C353 H35E 109.5 . . ?
C351 C353 H35F 109.5 . . ?
H35D C353 H35F 109.5 . . ?
H35E C353 H35F 109.5 . . ?
C351 C354 H35G 109.5 . . ?
C351 C354 H35H 109.5 . . ?
H35G C354 H35H 109.5 . . ?
C351 C354 H35I 109.5 . . ?
H35G C354 H35I 109.5 . . ?
H35H C354 H35I 109.5 . . ?
C351 C355 H35J 109.5 . . ?
C351 C355 H35K 109.5 . . ?
H35J C355 H35K 109.5 . . ?
C351 C355 H35L 109.5 . . ?
H35J C355 H35L 109.5 . . ?
H35K C355 H35L 109.5 . . ?
C351 C356 H35M 109.5 . . ?
C351 C356 H35N 109.5 . . ?
H35M C356 H35N 109.5 . . ?
C351 C356 H35O 109.5 . . ?
H35M C356 H35O 109.5 . . ?
H35N C356 H35O 109.5 . . ?
C351 C357 H35P 109.5 . . ?
C351 C357 H35Q 109.5 . . ?
H35P C357 H35Q 109.5 . . ?
C351 C357 H35R 109.5 . . ?
H35P C357 H35R 109.5 . . ?
H35Q C357 H35R 109.5 . . ?
C351 C35A H35S 109.5 . . ?
C351 C35A H35T 109.5 . . ?
H35S C35A H35T 109.5 . . ?
C351 C35A H35U 109.5 . . ?
H35S C35A H35U 109.5 . . ?
H35T C35A H35U 109.5 . . ?
C351 C35B H35V 109.5 . . ?
C351 C35B H35W 109.5 . . ?
H35V C35B H35W 109.5 . . ?
C351 C35B H35X 109.5 . . ?
H35V C35B H35X 109.5 . . ?
H35W C35B H35X 109.5 . . ?
C351 C35C H35Y 109.5 . . ?
C351 C35C H 109.5 . . ?
H35Y C35C H 109.5 . . ?
C351 C35C HA 109.5 . . ?
H35Y C35C HA 109.5 . . ?
H C35C HA 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
Cl1 Si1 2.077(2) . ?
Si1 C2 1.828(6) . ?
Si1 C41 1.859(6) . ?
Si1 C31 1.877(6) . ?
C1 C2 1.350(8) . ?
C1 B1 1.496(9) . ?
C1 C3 1.594(8) . ?
C2 H2 0.9500 . ?
C3 C6 1.485(9) . ?
C3 C4 1.504(9) . ?
C3 C5 1.560(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C16 1.395(8) . ?
C11 C12 1.413(8) . ?
C11 B1 1.585(8) . ?
C12 C13 1.357(8) . ?
C12 C22 1.502(8) . ?
C13 C14 1.388(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(8) . ?
C15 C151 1.533(8) . ?
C16 H16 0.9500 . ?
C21 C22 1.387(8) . ?
C21 C26 1.402(8) . ?
C21 B1 1.583(9) . ?
C22 C23 1.385(9) . ?
C23 C24 1.396(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(8) . ?
C25 C251 1.532(8) . ?
C26 H26 0.9500 . ?
C31 C36 1.396(8) . ?
C31 C32 1.399(8) . ?
C32 C33 1.399(8) . ?
C32 C42 1.484(8) . ?
C33 C34 1.382(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(8) . ?
C35 C351 1.516(8) . ?
C36 H36 0.9500 . ?
C41 C46 1.389(8) . ?
C41 C42 1.400(8) . ?
C42 C43 1.394(8) . ?
C43 C44 1.400(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(8) . ?
C45 C451 1.524(8) . ?
C46 H46 0.9500 . ?
C151 C154 1.501(8) . ?
C151 C153 1.513(10) . ?
C151 C152 1.514(8) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C251 C253 1.500(8) . ?
C251 C252 1.530(8) . ?
C251 C254 1.551(9) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
C351 C35A 1.31(6) . ?
C351 C35B 1.43(5) . ?
C351 C352 1.497(15) . ?
C351 C353 1.526(15) . ?
C351 C354 1.530(14) . ?
C351 C357 1.54(3) . ?
C351 C356 1.59(3) . ?
C351 C355 1.64(4) . ?
C351 C35C 1.70(5) . ?
C451 C453 1.527(8) . ?
C451 C454 1.537(7) . ?
C451 C452 1.541(8) . ?
C452 H45A 0.9800 . ?
C452 H45B 0.9800 . ?
C452 H45C 0.9800 . ?
C453 H45D 0.9800 . ?
C453 H45E 0.9800 . ?
C453 H45F 0.9800 . ?
C454 H45G 0.9800 . ?
C454 H45H 0.9800 . ?
C454 H45I 0.9800 . ?
C352 H35A 0.9800 . ?
C352 H35B 0.9800 . ?
C352 H35C 0.9800 . ?
C353 H35D 0.9800 . ?
C353 H35E 0.9800 . ?
C353 H35F 0.9800 . ?
C354 H35G 0.9800 . ?
C354 H35H 0.9800 . ?
C354 H35I 0.9800 . ?
C355 H35J 0.9800 . ?
C355 H35K 0.9800 . ?
C355 H35L 0.9800 . ?
C356 H35M 0.9800 . ?
C356 H35N 0.9800 . ?
C356 H35O 0.9800 . ?
C357 H35P 0.9800 . ?
C357 H35Q 0.9800 . ?
C357 H35R 0.9800 . ?
C35A H35S 0.9800 . ?
C35A H35T 0.9800 . ?
C35A H35U 0.9800 . ?
C35B H35V 0.9800 . ?
C35B H35W 0.9800 . ?
C35B H35X 0.9800 . ?
C35C H35Y 0.9800 . ?
C35C H 0.9800 . ?
C35C HA 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
B1 C1 C2 Si1 -4.5(9) . . . . ?
C3 C1 C2 Si1 179.9(4) . . . . ?
C41 Si1 C2 C1 -21.5(6) . . . . ?
C31 Si1 C2 C1 92.3(6) . . . . ?
Cl1 Si1 C2 C1 -145.8(5) . . . . ?
C2 C1 C3 C6 59.0(7) . . . . ?
B1 C1 C3 C6 -117.1(6) . . . . ?
C2 C1 C3 C4 178.6(5) . . . . ?
B1 C1 C3 C4 2.4(7) . . . . ?
C2 C1 C3 C5 -59.1(7) . . . . ?
B1 C1 C3 C5 124.7(6) . . . . ?
C16 C11 C12 C13 0.2(8) . . . . ?
B1 C11 C12 C13 175.6(5) . . . . ?
C16 C11 C12 C22 -178.4(4) . . . . ?
B1 C11 C12 C22 -2.9(6) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C22 C12 C13 C14 178.4(5) . . . . ?
C12 C13 C14 C15 -1.0(9) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C13 C14 C15 C151 178.4(5) . . . . ?
C12 C11 C16 C15 0.2(7) . . . . ?
B1 C11 C16 C15 -174.1(5) . . . . ?
C14 C15 C16 C11 -0.9(7) . . . . ?
C151 C15 C16 C11 -177.9(5) . . . . ?
C26 C21 C22 C23 3.3(8) . . . . ?
B1 C21 C22 C23 -170.4(5) . . . . ?
C26 C21 C22 C12 -180.0(4) . . . . ?
B1 C21 C22 C12 6.4(6) . . . . ?
C13 C12 C22 C23 -4.2(10) . . . . ?
C11 C12 C22 C23 174.2(6) . . . . ?
C13 C12 C22 C21 179.4(6) . . . . ?
C11 C12 C22 C21 -2.3(6) . . . . ?
C21 C22 C23 C24 -2.3(9) . . . . ?
C12 C22 C23 C24 -178.5(5) . . . . ?
C22 C23 C24 C25 0.2(9) . . . . ?
C23 C24 C25 C26 0.9(8) . . . . ?
C23 C24 C25 C251 -179.8(5) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C251 C25 C26 C21 -179.1(5) . . . . ?
C22 C21 C26 C25 -2.3(8) . . . . ?
B1 C21 C26 C25 169.5(5) . . . . ?
C2 Si1 C31 C36 53.5(7) . . . . ?
C41 Si1 C31 C36 -179.5(6) . . . . ?
Cl1 Si1 C31 C36 -66.9(6) . . . . ?
C2 Si1 C31 C32 -133.4(4) . . . . ?
C41 Si1 C31 C32 -6.5(4) . . . . ?
Cl1 Si1 C31 C32 106.1(4) . . . . ?
C36 C31 C32 C33 3.1(8) . . . . ?
Si1 C31 C32 C33 -170.9(4) . . . . ?
C36 C31 C32 C42 179.5(5) . . . . ?
Si1 C31 C32 C42 5.5(6) . . . . ?
C31 C32 C33 C34 -3.4(9) . . . . ?
C42 C32 C33 C34 -179.4(5) . . . . ?
C32 C33 C34 C35 0.5(9) . . . . ?
C33 C34 C35 C36 2.6(9) . . . . ?
C33 C34 C35 C351 179.5(5) . . . . ?
C32 C31 C36 C35 0.0(9) . . . . ?
Si1 C31 C36 C35 172.4(5) . . . . ?
C34 C35 C36 C31 -2.8(9) . . . . ?
C351 C35 C36 C31 -179.8(5) . . . . ?
C2 Si1 C41 C46 -50.0(6) . . . . ?
C31 Si1 C41 C46 -179.2(5) . . . . ?
Cl1 Si1 C41 C46 71.0(5) . . . . ?
C2 Si1 C41 C42 135.3(4) . . . . ?
C31 Si1 C41 C42 6.0(4) . . . . ?
Cl1 Si1 C41 C42 -103.7(4) . . . . ?
C46 C41 C42 C43 -0.3(8) . . . . ?
Si1 C41 C42 C43 175.2(4) . . . . ?
C46 C41 C42 C32 -179.7(5) . . . . ?
Si1 C41 C42 C32 -4.2(6) . . . . ?
C33 C32 C42 C43 -4.2(9) . . . . ?
C31 C32 C42 C43 179.7(5) . . . . ?
C33 C32 C42 C41 175.1(6) . . . . ?
C31 C32 C42 C41 -1.0(7) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C32 C42 C43 C44 179.5(5) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
C43 C44 C45 C46 0.7(8) . . . . ?
C43 C44 C45 C451 -179.1(5) . . . . ?
C42 C41 C46 C45 0.6(8) . . . . ?
Si1 C41 C46 C45 -173.7(4) . . . . ?
C44 C45 C46 C41 -0.8(8) . . . . ?
C451 C45 C46 C41 179.0(5) . . . . ?
C14 C15 C151 C154 -88.7(7) . . . . ?
C16 C15 C151 C154 88.2(7) . . . . ?
C14 C15 C151 C153 151.9(7) . . . . ?
C16 C15 C151 C153 -31.2(8) . . . . ?
C14 C15 C151 C152 31.7(8) . . . . ?
C16 C15 C151 C152 -151.3(6) . . . . ?
C24 C25 C251 C253 58.3(7) . . . . ?
C26 C25 C251 C253 -122.4(7) . . . . ?
C24 C25 C251 C252 -64.0(7) . . . . ?
C26 C25 C251 C252 115.3(6) . . . . ?
C24 C25 C251 C254 177.7(5) . . . . ?
C26 C25 C251 C254 -3.0(7) . . . . ?
C34 C35 C351 C35A 100(4) . . . . ?
C36 C35 C351 C35A -83(4) . . . . ?
C34 C35 C351 C35B -41(3) . . . . ?
C36 C35 C351 C35B 136(3) . . . . ?
C34 C35 C351 C352 136.7(11) . . . . ?
C36 C35 C351 C352 -46.5(12) . . . . ?
C34 C35 C351 C353 -102.6(11) . . . . ?
C36 C35 C351 C353 74.1(11) . . . . ?
C34 C35 C351 C354 18.8(11) . . . . ?
C36 C35 C351 C354 -164.4(10) . . . . ?
C34 C35 C351 C357 -73.8(17) . . . . ?
C36 C35 C351 C357 103.0(16) . . . . ?
C34 C35 C351 C356 164.6(16) . . . . ?
C36 C35 C351 C356 -18.7(17) . . . . ?
C34 C35 C351 C355 47.1(18) . . . . ?
C36 C35 C351 C355 -136.2(18) . . . . ?
C34 C35 C351 C35C -152(2) . . . . ?
C36 C35 C351 C35C 24(2) . . . . ?
C44 C45 C451 C453 165.9(5) . . . . ?
C46 C45 C451 C453 -13.8(7) . . . . ?
C44 C45 C451 C454 45.4(7) . . . . ?
C46 C45 C451 C454 -134.3(6) . . . . ?
C44 C45 C451 C452 -74.7(6) . . . . ?
C46 C45 C451 C452 105.5(6) . . . . ?
C2 C1 B1 C21 112.2(7) . . . . ?
C3 C1 B1 C21 -72.0(8) . . . . ?
C2 C1 B1 C11 -71.3(8) . . . . ?
C3 C1 B1 C11 104.5(6) . . . . ?
C22 C21 B1 C1 169.4(6) . . . . ?
C26 C21 B1 C1 -3.0(10) . . . . ?
C22 C21 B1 C11 -7.6(5) . . . . ?
C26 C21 B1 C11 179.9(5) . . . . ?
C16 C11 B1 C1 3.4(8) . . . . ?
C12 C11 B1 C1 -171.2(5) . . . . ?
C16 C11 B1 C21 -179.0(5) . . . . ?
C12 C11 B1 C21 6.3(5) . . . . ?
