#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:53:38 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568732.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_1568732
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 H60 B Cl Si'
_chemical_formula_sum            'C46 H60 B Cl Si'
_chemical_formula_weight         687.29
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 103.854(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9435(8)
_cell_length_b                   24.517(2)
_cell_length_c                   15.0825(12)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.5160
_cell_measurement_theta_min      4.0500
_cell_volume                     4288.0(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1255
_diffrn_reflns_av_unetI/netI     0.1364
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17034
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         3.835
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90750
_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    1.065
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0582
_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)+(0.0154P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3610
_reflns_number_total             6106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01395b3.cif
_cod_data_source_block           wa3347
_cod_depositor_comments
'Adding full bibliography for 1568727--1568737.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568732
_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   0.970
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.63609(7) 0.37640(4) 0.87936(6) 0.0294(3) Uani 1 1 d . . . . .
Cl1 Cl 0.73119(7) 0.36632(4) 1.01206(6) 0.0451(3) Uani 1 1 d . . . . .
C1 C 0.4648(3) 0.44547(15) 0.7789(2) 0.0308(9) Uani 1 1 d . . . . .
H1 H 0.516142 0.439357 0.736289 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5414(3) 0.43617(14) 0.8765(2) 0.0310(9) Uani 1 1 d . . . . .
H2A H 0.491618 0.430451 0.919564 0.037 Uiso 1 1 calc R U . . .
H2B H 0.589109 0.468993 0.896306 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4188(3) 0.50547(16) 0.7611(2) 0.0401(10) Uani 1 1 d . . . . .
C4 C 0.3410(3) 0.50920(17) 0.6648(3) 0.0592(12) Uani 1 1 d . . . . .
H4A H 0.383026 0.496082 0.620626 0.089 Uiso 1 1 calc R U . . .
H4B H 0.317899 0.547225 0.651170 0.089 Uiso 1 1 calc R U . . .
H4C H 0.272182 0.486691 0.660948 0.089 Uiso 1 1 calc R U . . .
C5 C 0.3518(3) 0.52452(17) 0.8304(3) 0.0609(12) Uani 1 1 d . . . . .
H5A H 0.285543 0.500426 0.827454 0.091 Uiso 1 1 calc R U . . .
H5B H 0.324623 0.561937 0.815949 0.091 Uiso 1 1 calc R U . . .
H5C H 0.402406 0.523378 0.891963 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5208(3) 0.54455(18) 0.7660(3) 0.0653(13) Uani 1 1 d . . . . .
H6A H 0.571209 0.543816 0.827708 0.098 Uiso 1 1 calc R U . . .
H6B H 0.491738 0.581673 0.751498 0.098 Uiso 1 1 calc R U . . .
H6C H 0.564530 0.533063 0.721911 0.098 Uiso 1 1 calc R U . . .
B1 B 0.3663(3) 0.40174(17) 0.7528(3) 0.0312(10) Uani 1 1 d . . . . .
C11 C 0.3306(3) 0.36857(14) 0.6616(2) 0.0310(9) Uani 1 1 d . . . . .
C12 C 0.2290(3) 0.33937(15) 0.6611(2) 0.0336(9) Uani 1 1 d . . . . .
C13 C 0.1785(3) 0.30699(16) 0.5871(2) 0.0419(10) Uani 1 1 d . . . . .
H13 H 0.109812 0.287303 0.586385 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2300(3) 0.30376(16) 0.5139(2) 0.0455(10) Uani 1 1 d . . . . .
H14 H 0.194998 0.281573 0.463186 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3319(3) 0.33201(16) 0.5117(2) 0.0376(9) Uani 1 1 d . . . . .
C151 C 0.3857(3) 0.32570(17) 0.4299(2) 0.0449(10) Uani 1 1 d . . . . .
C152 C 0.3002(4) 0.3429(2) 0.3422(3) 0.0736(15) Uani 1 1 d . . . . .
H15D H 0.280593 0.381451 0.346160 0.110 Uiso 1 1 calc R U . . .
H15E H 0.230066 0.320733 0.333810 0.110 Uiso 1 1 calc R U . . .
H15F H 0.334847 0.337409 0.290167 0.110 Uiso 1 1 calc R U . . .
C153 C 0.4198(5) 0.2667(2) 0.4218(3) 0.104(2) Uani 1 1 d . . . . .
H15G H 0.351243 0.243438 0.412965 0.156 Uiso 1 1 calc R U . . .
H15H H 0.475796 0.255697 0.477703 0.156 Uiso 1 1 calc R U . . .
H15I H 0.454470 0.262685 0.369445 0.156 Uiso 1 1 calc R U . . .
C154 C 0.4940(3) 0.3605(2) 0.4395(3) 0.0772(16) Uani 1 1 d . . . . .
H15A H 0.525971 0.355002 0.386048 0.116 Uiso 1 1 calc R U . . .
H15B H 0.551330 0.349727 0.494802 0.116 Uiso 1 1 calc R U . . .
H15C H 0.474323 0.399039 0.443763 0.116 Uiso 1 1 calc R U . . .
C16 C 0.3803(3) 0.36427(15) 0.5870(2) 0.0356(9) Uani 1 1 d . . . . .
H16 H 0.449118 0.383902 0.587740 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2726(3) 0.38378(15) 0.8057(2) 0.0302(9) Uani 1 1 d . . . . .
C22 C 0.1926(3) 0.34927(14) 0.7475(2) 0.0315(9) Uani 1 1 d . . . . .
C23 C 0.0957(3) 0.33135(15) 0.7740(2) 0.0374(9) Uani 1 1 d . . . . .
H23 H 0.041496 0.308291 0.735040 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0781(3) 0.34733(15) 0.8583(2) 0.0362(9) Uani 1 1 d . . . . .
H24 H 0.010403 0.335452 0.875236 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1558(3) 0.37989(15) 0.9183(2) 0.0345(9) Uani 1 1 d . . . . .
C251 C 0.1412(3) 0.39660(18) 1.0121(2) 0.0440(10) Uani 1 1 d . . . . .
C252 C 0.1599(4) 0.45837(19) 1.0261(3) 0.0682(14) Uani 1 1 d . . . . .
H25A H 0.149554 0.468610 1.086405 0.102 Uiso 1 1 calc R U . . .
H25B H 0.103806 0.478038 0.978804 0.102 Uiso 1 1 calc R U . . .
H25C H 0.238177 0.467822 1.021882 0.102 Uiso 1 1 calc R U . . .
C253 C 0.2302(4) 0.3658(2) 1.0848(3) 0.0760(16) Uani 1 1 d . . . . .
H25D H 0.307917 0.374155 1.077841 0.114 Uiso 1 1 calc R U . . .
H25E H 0.216253 0.326473 1.077308 0.114 Uiso 1 1 calc R U . . .
H25F H 0.223464 0.377001 1.145618 0.114 Uiso 1 1 calc R U . . .
C254 C 0.0204(3) 0.3834(2) 1.0249(3) 0.0678(14) Uani 1 1 d . . . . .
H25G H 0.014690 0.395344 1.085679 0.102 Uiso 1 1 calc R U . . .
H25H H 0.007130 0.343982 1.019023 0.102 Uiso 1 1 calc R U . . .
H25I H -0.037611 0.402450 0.978253 0.102 Uiso 1 1 calc R U . . .
C26 C 0.2540(3) 0.39762(15) 0.8897(2) 0.0339(9) Uani 1 1 d . . . . .
H26 H 0.309111 0.419831 0.929600 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5659(3) 0.31182(14) 0.8326(2) 0.0287(8) Uani 1 1 d . . . . .
C32 C 0.6065(3) 0.29701(15) 0.7557(2) 0.0309(9) Uani 1 1 d . . . . .
C33 C 0.5616(3) 0.25090(16) 0.7070(2) 0.0390(10) Uani 1 1 d . . . . .
H33 H 0.587522 0.240670 0.654525 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4787(3) 0.21930(16) 0.7344(2) 0.0434(10) Uani 1 1 d . . . . .
H34 H 0.449283 0.187793 0.699960 0.052 Uiso 1 1 calc R U . . .
C35 C 0.4374(3) 0.23274(15) 0.8115(2) 0.0370(9) Uani 1 1 d . . . . .
C351 C 0.3501(3) 0.19578(16) 0.8411(2) 0.0388(10) Uani 1 1 d . . . . .
C352 C 0.3113(3) 0.21897(17) 0.9227(2) 0.0533(12) Uani 1 1 d . . . . .
H35G H 0.377966 0.222322 0.974896 0.080 Uiso 1 1 calc R U . . .
H35H H 0.254243 0.194485 0.938695 0.080 Uiso 1 1 calc R U . . .
H35I H 0.276612 0.254991 0.907038 0.080 Uiso 1 1 calc R U . . .
C353 C 0.4062(3) 0.13970(17) 0.8676(3) 0.0659(13) Uani 1 1 d . . . . .
H35A H 0.428187 0.123601 0.814746 0.099 Uiso 1 1 calc R U . . .
H35B H 0.351126 0.115661 0.887206 0.099 Uiso 1 1 calc R U . . .
H35C H 0.474978 0.144133 0.917694 0.099 Uiso 1 1 calc R U . . .
C354 C 0.2428(3) 0.18875(17) 0.7620(2) 0.0497(11) Uani 1 1 d . . . . .
H35D H 0.204936 0.224147 0.746909 0.075 Uiso 1 1 calc R U . . .
H35E H 0.189193 0.163243 0.780126 0.075 Uiso 1 1 calc R U . . .
H35F H 0.265981 0.174371 0.708397 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4827(3) 0.27955(14) 0.8585(2) 0.0313(9) Uani 1 1 d . . . . .
H36 H 0.455932 0.290065 0.910465 0.038 Uiso 1 1 calc R U . . .
C41 C 0.7219(3) 0.37984(15) 0.7913(2) 0.0292(8) Uani 1 1 d . . . . .
C42 C 0.6930(3) 0.33496(15) 0.7326(2) 0.0295(8) Uani 1 1 d . . . . .
C43 C 0.7407(3) 0.33095(16) 0.6575(2) 0.0376(9) Uani 1 1 d . . . . .
H43 H 0.725148 0.299906 0.618857 0.045 Uiso 1 1 calc R U . . .
C44 C 0.8115(3) 0.37251(17) 0.6388(2) 0.0414(10) Uani 1 1 d . . . . .
H44 H 0.843721 0.368965 0.587291 0.050 Uiso 1 1 calc R U . . .
C45 C 0.8366(3) 0.41879(16) 0.6928(2) 0.0326(9) Uani 1 1 d . . . . .
C451 C 0.9038(3) 0.46700(17) 0.6660(2) 0.0406(10) Uani 1 1 d . . . . .
C452 C 0.8240(5) 0.5125(3) 0.6332(5) 0.069(2) Uani 0.75 1 d . U P A 1
H45G H 0.866603 0.542835 0.614345 0.104 Uiso 0.75 1 calc R U P A 1
H45H H 0.789168 0.524653 0.682369 0.104 Uiso 0.75 1 calc R U P A 1
H45I H 0.763341 0.500365 0.581007 0.104 Uiso 0.75 1 calc R U P A 1
C453 C 1.0004(4) 0.4849(2) 0.7501(3) 0.0479(15) Uani 0.75 1 d . U P A 1
H45D H 1.045531 0.514558 0.732278 0.072 Uiso 0.75 1 calc R U P A 1
H45E H 1.051115 0.453862 0.772137 0.072 Uiso 0.75 1 calc R U P A 1
H45F H 0.965295 0.497600 0.798874 0.072 Uiso 0.75 1 calc R U P A 1
C454 C 0.9687(6) 0.4505(3) 0.5917(4) 0.058(2) Uani 0.75 1 d . U P A 1
H45A H 0.912546 0.439591 0.535781 0.086 Uiso 0.75 1 calc R U P A 1
H45B H 1.020617 0.419944 0.614020 0.086 Uiso 0.75 1 calc R U P A 1
H45C H 1.013535 0.481649 0.578502 0.086 Uiso 0.75 1 calc R U P A 1
C455 C 0.8095(15) 0.4960(8) 0.5750(11) 0.048(5) Uani 0.25 1 d . U P A 2
H45J H 0.844743 0.528444 0.555258 0.072 Uiso 0.25 1 calc R U P A 2
H45K H 0.738764 0.506401 0.592913 0.072 Uiso 0.25 1 calc R U P A 2
H45L H 0.790746 0.469694 0.524662 0.072 Uiso 0.25 1 calc R U P A 2
C456 C 0.9219(14) 0.5158(7) 0.7369(11) 0.050(4) Uani 0.25 1 d . U P A 2
H45P H 0.963345 0.545496 0.715181 0.076 Uiso 0.25 1 calc R U P A 2
H45Q H 0.966954 0.503022 0.796387 0.076 Uiso 0.25 1 calc R U P A 2
H45R H 0.846735 0.529014 0.743095 0.076 Uiso 0.25 1 calc R U P A 2
C457 C 1.0044(19) 0.4545(11) 0.6375(14) 0.060(7) Uani 0.25 1 d . U P A 2
H45M H 0.987583 0.426053 0.590564 0.090 Uiso 0.25 1 calc R U P A 2
H45N H 1.063904 0.441524 0.689787 0.090 Uiso 0.25 1 calc R U P A 2
H45O H 1.032055 0.487309 0.612196 0.090 Uiso 0.25 1 calc R U P A 2
C46 C 0.7921(3) 0.42095(15) 0.7701(2) 0.0311(9) Uani 1 1 d . . . . .
H46 H 0.810192 0.451457 0.809813 0.037 Uiso 1 1 calc R U . . .
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 C31 116.83(15) . . ?
C2 Si1 C41 112.70(15) . . ?
C31 Si1 C41 92.49(15) . . ?
C2 Si1 Cl1 108.03(11) . . ?
C31 Si1 Cl1 111.14(11) . . ?
C41 Si1 Cl1 115.29(10) . . ?
C2 C1 B1 111.9(3) . . ?
C2 C1 C3 113.7(3) . . ?
B1 C1 C3 112.7(3) . . ?
C2 C1 H1 105.9 . . ?
B1 C1 H1 105.9 . . ?
C3 C1 H1 105.9 . . ?
C1 C2 Si1 110.9(2) . . ?
C1 C2 H2A 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C5 109.4(3) . . ?
C4 C3 C6 107.6(3) . . ?
C5 C3 C6 108.3(3) . . ?
C4 C3 C1 109.0(3) . . ?
C5 C3 C1 112.8(3) . . ?
C6 C3 C1 109.5(3) . . ?
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 . . ?
C11 B1 C1 127.2(3) . . ?
C11 B1 C21 102.8(3) . . ?
C1 B1 C21 129.8(3) . . ?
C16 C11 C12 119.3(3) . . ?
C16 C11 B1 131.9(3) . . ?
C12 C11 B1 108.8(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 C22 129.5(3) . . ?
C11 C12 C22 110.2(3) . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 C151 122.9(3) . . ?
C14 C15 C151 120.1(3) . . ?
C153 C151 C152 109.3(4) . . ?
C153 C151 C154 107.6(4) . . ?
C152 C151 C154 107.7(4) . . ?
C153 C151 C15 109.5(3) . . ?
C152 C151 C15 110.4(3) . . ?
C154 C151 C15 112.2(3) . . ?
C151 C152 H15D 109.5 . . ?
C151 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C151 C153 H15G 109.5 . . ?
C151 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C151 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C151 C154 H15A 109.5 . . ?
C151 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
C151 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C15 C16 C11 121.8(3) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 B1 133.1(3) . . ?
C22 C21 B1 108.0(3) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 C12 129.9(3) . . ?
C21 C22 C12 110.2(3) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 122.3(3) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.0(3) . . ?
C24 C25 C251 123.7(3) . . ?
C26 C25 C251 119.3(3) . . ?
C25 C251 C253 108.5(3) . . ?
C25 C251 C254 112.4(3) . . ?
C253 C251 C254 108.5(3) . . ?
C25 C251 C252 110.3(3) . . ?
C253 C251 C252 109.6(4) . . ?
C254 C251 C252 107.5(3) . . ?
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 . . ?
C21 C26 C25 122.3(3) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C36 C31 C32 119.5(3) . . ?
C36 C31 Si1 131.7(3) . . ?
C32 C31 Si1 108.7(2) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 C42 126.0(3) . . ?
C31 C32 C42 115.2(3) . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C36 C35 C34 116.4(3) . . ?
C36 C35 C351 123.4(3) . . ?
C34 C35 C351 120.1(3) . . ?
C352 C351 C35 112.1(3) . . ?
C352 C351 C354 108.1(3) . . ?
C35 C351 C354 109.9(3) . . ?
C352 C351 C353 108.7(3) . . ?
C35 C351 C353 108.7(3) . . ?
C354 C351 C353 109.3(3) . . ?
C351 C352 H35G 109.5 . . ?
C351 C352 H35H 109.5 . . ?
H35G C352 H35H 109.5 . . ?
C351 C352 H35I 109.5 . . ?
H35G C352 H35I 109.5 . . ?
H35H C352 H35I 109.5 . . ?
C351 C353 H35A 109.5 . . ?
C351 C353 H35B 109.5 . . ?
H35A C353 H35B 109.5 . . ?
C351 C353 H35C 109.5 . . ?
H35A C353 H35C 109.5 . . ?
H35B C353 H35C 109.5 . . ?
C351 C354 H35D 109.5 . . ?
C351 C354 H35E 109.5 . . ?
H35D C354 H35E 109.5 . . ?
C351 C354 H35F 109.5 . . ?
H35D C354 H35F 109.5 . . ?
H35E C354 H35F 109.5 . . ?
C35 C36 C31 122.8(3) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
C46 C41 C42 119.5(3) . . ?
C46 C41 Si1 131.2(3) . . ?
C42 C41 Si1 108.6(2) . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 C32 126.1(3) . . ?
C41 C42 C32 115.0(3) . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 122.3(3) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C44 C45 C46 116.8(3) . . ?
C44 C45 C451 121.9(3) . . ?
C46 C45 C451 121.3(3) . . ?
C457 C451 C45 116.9(11) . . ?
C452 C451 C45 109.6(4) . . ?
C452 C451 C453 110.6(5) . . ?
C45 C451 C453 109.5(3) . . ?
C452 C451 C454 110.3(4) . . ?
C45 C451 C454 111.7(4) . . ?
C453 C451 C454 105.0(4) . . ?
C457 C451 C456 112.5(11) . . ?
C45 C451 C456 113.5(6) . . ?
C457 C451 C455 107.1(11) . . ?
C45 C451 C455 104.2(7) . . ?
C456 C451 C455 100.7(9) . . ?
C451 C452 H45G 109.5 . . ?
C451 C452 H45H 109.5 . . ?
H45G C452 H45H 109.5 . . ?
C451 C452 H45I 109.5 . . ?
H45G C452 H45I 109.5 . . ?
H45H C452 H45I 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 H45A 109.5 . . ?
C451 C454 H45B 109.5 . . ?
H45A C454 H45B 109.5 . . ?
C451 C454 H45C 109.5 . . ?
H45A C454 H45C 109.5 . . ?
H45B C454 H45C 109.5 . . ?
C451 C455 H45J 109.5 . . ?
C451 C455 H45K 109.5 . . ?
H45J C455 H45K 109.5 . . ?
C451 C455 H45L 109.5 . . ?
H45J C455 H45L 109.5 . . ?
H45K C455 H45L 109.5 . . ?
C451 C456 H45P 109.5 . . ?
C451 C456 H45Q 109.5 . . ?
H45P C456 H45Q 109.5 . . ?
C451 C456 H45R 109.5 . . ?
H45P C456 H45R 109.5 . . ?
H45Q C456 H45R 109.5 . . ?
C451 C457 H45M 109.5 . . ?
C451 C457 H45N 109.5 . . ?
H45M C457 H45N 109.5 . . ?
C451 C457 H45O 109.5 . . ?
H45M C457 H45O 109.5 . . ?
H45N C457 H45O 109.5 . . ?
C45 C46 C41 122.3(3) . . ?
C45 C46 H46 118.9 . . ?
C41 C46 H46 118.9 . . ?
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 C2 1.845(3) . ?
Si1 C31 1.850(3) . ?
Si1 C41 1.864(3) . ?
Si1 Cl1 2.0660(13) . ?
C1 C2 1.553(4) . ?
C1 B1 1.570(5) . ?
C1 C3 1.571(5) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(5) . ?
C3 C5 1.532(5) . ?
C3 C6 1.538(5) . ?
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 . ?
B1 C11 1.566(5) . ?
B1 C21 1.584(5) . ?
C11 C16 1.395(4) . ?
C11 C12 1.408(4) . ?
C12 C13 1.385(5) . ?
C12 C22 1.490(4) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(5) . ?
C15 C151 1.529(5) . ?
C151 C153 1.517(6) . ?
C151 C152 1.524(5) . ?
C151 C154 1.527(6) . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C21 C26 1.381(4) . ?
C21 C22 1.414(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.394(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(4) . ?
C25 C251 1.522(5) . ?
C251 C253 1.531(5) . ?
C251 C254 1.535(4) . ?
C251 C252 1.538(6) . ?
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 . ?
C26 H26 0.9500 . ?
C31 C36 1.397(4) . ?
C31 C32 1.408(4) . ?
C32 C33 1.384(5) . ?
C32 C42 1.492(5) . ?
C33 C34 1.396(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 C351 1.527(5) . ?
C351 C352 1.525(5) . ?
C351 C354 1.537(4) . ?
C351 C353 1.540(5) . ?
C352 H35G 0.9800 . ?
C352 H35H 0.9800 . ?
C352 H35I 0.9800 . ?
C353 H35A 0.9800 . ?
C353 H35B 0.9800 . ?
C353 H35C 0.9800 . ?
C354 H35D 0.9800 . ?
C354 H35E 0.9800 . ?
C354 H35F 0.9800 . ?
C36 H36 0.9500 . ?
C41 C46 1.396(4) . ?
C41 C42 1.402(5) . ?
C42 C43 1.388(4) . ?
C43 C44 1.395(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(4) . ?
C45 C451 1.536(5) . ?
C451 C457 1.40(2) . ?
C451 C452 1.474(7) . ?
C451 C453 1.561(6) . ?
C451 C454 1.561(7) . ?
C451 C456 1.585(17) . ?
C451 C455 1.707(17) . ?
C452 H45G 0.9800 . ?
C452 H45H 0.9800 . ?
C452 H45I 0.9800 . ?
C453 H45D 0.9800 . ?
C453 H45E 0.9800 . ?
C453 H45F 0.9800 . ?
C454 H45A 0.9800 . ?
C454 H45B 0.9800 . ?
C454 H45C 0.9800 . ?
C455 H45J 0.9800 . ?
C455 H45K 0.9800 . ?
C455 H45L 0.9800 . ?
C456 H45P 0.9800 . ?
C456 H45Q 0.9800 . ?
C456 H45R 0.9800 . ?
C457 H45M 0.9800 . ?
C457 H45N 0.9800 . ?
C457 H45O 0.9800 . ?
C46 H46 0.9500 . ?
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 73.1(3) . . . . ?
C3 C1 C2 Si1 -157.8(2) . . . . ?
C31 Si1 C2 C1 -52.5(3) . . . . ?
C41 Si1 C2 C1 52.8(3) . . . . ?
Cl1 Si1 C2 C1 -178.62(19) . . . . ?
C2 C1 C3 C4 -177.8(3) . . . . ?
B1 C1 C3 C4 -49.0(4) . . . . ?
C2 C1 C3 C5 -56.0(4) . . . . ?
B1 C1 C3 C5 72.7(4) . . . . ?
C2 C1 C3 C6 64.7(4) . . . . ?
B1 C1 C3 C6 -166.5(3) . . . . ?
C2 C1 B1 C11 -133.1(3) . . . . ?
C3 C1 B1 C11 97.2(4) . . . . ?
C2 C1 B1 C21 52.8(5) . . . . ?
C3 C1 B1 C21 -76.8(5) . . . . ?
C1 B1 C11 C16 7.6(6) . . . . ?
C21 B1 C11 C16 -177.1(4) . . . . ?
C1 B1 C11 C12 -172.2(3) . . . . ?
C21 B1 C11 C12 3.1(4) . . . . ?
C16 C11 C12 C13 -0.4(5) . . . . ?
B1 C11 C12 C13 179.4(3) . . . . ?
C16 C11 C12 C22 179.1(3) . . . . ?
B1 C11 C12 C22 -1.1(4) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C22 C12 C13 C14 -179.2(3) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C13 C14 C15 C151 178.6(3) . . . . ?
C16 C15 C151 C153 117.0(4) . . . . ?
C14 C15 C151 C153 -61.8(5) . . . . ?
C16 C15 C151 C152 -122.6(4) . . . . ?
C14 C15 C151 C152 58.6(5) . . . . ?
C16 C15 C151 C154 -2.4(5) . . . . ?
C14 C15 C151 C154 178.8(4) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C151 C15 C16 C11 -178.8(3) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
B1 C11 C16 C15 -179.4(3) . . . . ?
C11 B1 C21 C26 -180.0(4) . . . . ?
C1 B1 C21 C26 -4.8(6) . . . . ?
C11 B1 C21 C22 -4.2(4) . . . . ?
C1 B1 C21 C22 171.0(4) . . . . ?
C26 C21 C22 C23 2.0(5) . . . . ?
B1 C21 C22 C23 -174.5(3) . . . . ?
C26 C21 C22 C12 -179.8(3) . . . . ?
B1 C21 C22 C12 3.7(4) . . . . ?
C13 C12 C22 C23 -4.2(6) . . . . ?
C11 C12 C22 C23 176.3(4) . . . . ?
C13 C12 C22 C21 177.7(4) . . . . ?
C11 C12 C22 C21 -1.7(4) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C12 C22 C23 C24 -178.2(3) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C23 C24 C25 C251 -178.0(3) . . . . ?
C24 C25 C251 C253 108.4(4) . . . . ?
C26 C25 C251 C253 -70.9(4) . . . . ?
C24 C25 C251 C254 -11.6(5) . . . . ?
C26 C25 C251 C254 169.0(4) . . . . ?
C24 C25 C251 C252 -131.6(4) . . . . ?
C26 C25 C251 C252 49.1(4) . . . . ?
C22 C21 C26 C25 -2.0(5) . . . . ?
B1 C21 C26 C25 173.4(4) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C251 C25 C26 C21 179.8(3) . . . . ?
C2 Si1 C31 C36 -61.6(4) . . . . ?
C41 Si1 C31 C36 -178.6(3) . . . . ?
Cl1 Si1 C31 C36 63.0(3) . . . . ?
C2 Si1 C31 C32 116.0(2) . . . . ?
C41 Si1 C31 C32 -1.0(2) . . . . ?
Cl1 Si1 C31 C32 -119.4(2) . . . . ?
C36 C31 C32 C33 0.7(5) . . . . ?
Si1 C31 C32 C33 -177.2(3) . . . . ?
C36 C31 C32 C42 178.5(3) . . . . ?
Si1 C31 C32 C42 0.6(4) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C42 C32 C33 C34 -178.4(3) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C33 C34 C35 C351 -177.6(3) . . . . ?
C36 C35 C351 C352 5.0(5) . . . . ?
C34 C35 C351 C352 -176.9(3) . . . . ?
C36 C35 C351 C354 125.2(4) . . . . ?
C34 C35 C351 C354 -56.7(4) . . . . ?
C36 C35 C351 C353 -115.2(4) . . . . ?
C34 C35 C351 C353 62.9(4) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C351 C35 C36 C31 177.4(3) . . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
Si1 C31 C36 C35 177.5(3) . . . . ?
C2 Si1 C41 C46 51.2(3) . . . . ?
C31 Si1 C41 C46 171.8(3) . . . . ?
Cl1 Si1 C41 C46 -73.4(3) . . . . ?
C2 Si1 C41 C42 -119.3(2) . . . . ?
C31 Si1 C41 C42 1.2(2) . . . . ?
Cl1 Si1 C41 C42 116.0(2) . . . . ?
C46 C41 C42 C43 3.8(5) . . . . ?
Si1 C41 C42 C43 175.6(3) . . . . ?
C46 C41 C42 C32 -172.9(3) . . . . ?
Si1 C41 C42 C32 -1.1(3) . . . . ?
C33 C32 C42 C43 1.6(6) . . . . ?
C31 C32 C42 C43 -176.1(3) . . . . ?
C33 C32 C42 C41 178.0(3) . . . . ?
C31 C32 C42 C41 0.3(4) . . . . ?
C41 C42 C43 C44 -3.2(5) . . . . ?
C32 C42 C43 C44 173.1(3) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C43 C44 C45 C46 3.1(5) . . . . ?
C43 C44 C45 C451 -173.3(3) . . . . ?
C44 C45 C451 C457 -47.0(10) . . . . ?
C46 C45 C451 C457 136.8(10) . . . . ?
C44 C45 C451 C452 105.6(5) . . . . ?
C46 C45 C451 C452 -70.7(5) . . . . ?
C44 C45 C451 C453 -132.9(4) . . . . ?
C46 C45 C451 C453 50.8(4) . . . . ?
C44 C45 C451 C454 -17.0(5) . . . . ?
C46 C45 C451 C454 166.8(4) . . . . ?
C44 C45 C451 C456 179.6(8) . . . . ?
C46 C45 C451 C456 3.3(8) . . . . ?
C44 C45 C451 C455 70.9(7) . . . . ?
C46 C45 C451 C455 -105.3(7) . . . . ?
C44 C45 C46 C41 -2.4(5) . . . . ?
C451 C45 C46 C41 174.0(3) . . . . ?
C42 C41 C46 C45 -1.0(5) . . . . ?
Si1 C41 C46 C45 -170.7(3) . . . . ?
