#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:53:38 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568735.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_1568735
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, 1.5(C6 H6)'
_chemical_formula_sum            'C55 H69 B Cl Si'
_chemical_formula_weight         804.45
_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
_atom_sites_solution_primary     direct
_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                92.485(6)
_cell_angle_beta                 98.376(6)
_cell_angle_gamma                102.215(6)
_cell_formula_units_Z            2
_cell_length_a                   9.8384(7)
_cell_length_b                   14.6699(11)
_cell_length_c                   17.4340(13)
_cell_measurement_reflns_used    12388
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      3.16
_cell_volume                     2425.9(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23285
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.735
_diffrn_reflns_theta_min         3.339
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9058
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0749
_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)+(0.0668P)²+2.8292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5163
_reflns_number_total             9058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01395b3.cif
_cod_data_source_block           wa3105
_cod_depositor_comments
'Adding full bibliography for 1568727--1568737.cif.'
_cod_database_code               1568735
_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   0.972
_shelx_estimated_absorpt_t_max   0.988
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
Si1 Si 0.61977(10) 0.33658(7) 0.22933(6) 0.0263(2) Uani 1 1 d . . . . .
Cl1 Cl 0.63369(11) 0.25004(7) 0.13455(5) 0.0383(3) Uani 1 1 d . . . . .
B1 B 0.4127(4) 0.2196(3) 0.2974(2) 0.0289(9) Uani 1 1 d . . . . .
C1 C 0.4345(4) 0.3076(3) 0.2506(2) 0.0315(9) Uani 1 1 d . . . . .
H1 H 0.426831 0.360414 0.286864 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3280(4) 0.3088(3) 0.1779(2) 0.0341(9) Uani 1 1 d . . . . .
H2A H 0.309246 0.247374 0.147890 0.041 Uiso 1 1 calc R U . . .
H2B H 0.370940 0.356760 0.145072 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1857(4) 0.3290(3) 0.1929(3) 0.0406(10) Uani 1 1 d . . . . .
C4 C 0.1263(5) 0.2697(4) 0.2548(3) 0.0588(13) Uani 1 1 d . . . . .
H4A H 0.116927 0.203351 0.239165 0.088 Uiso 1 1 calc R U . . .
H4B H 0.190151 0.286217 0.304400 0.088 Uiso 1 1 calc R U . . .
H4C H 0.033695 0.281144 0.260658 0.088 Uiso 1 1 calc R U . . .
C5 C 0.1993(6) 0.4308(3) 0.2182(3) 0.0657(14) Uani 1 1 d . . . . .
H5A H 0.237461 0.469959 0.178824 0.099 Uiso 1 1 calc R U . . .
H5B H 0.106352 0.441654 0.224196 0.099 Uiso 1 1 calc R U . . .
H5C H 0.262808 0.446728 0.267938 0.099 Uiso 1 1 calc R U . . .
C6 C 0.0856(5) 0.3051(3) 0.1155(3) 0.0581(13) Uani 1 1 d . . . . .
H6A H 0.076033 0.239199 0.098604 0.087 Uiso 1 1 calc R U . . .
H6B H -0.006943 0.316261 0.122162 0.087 Uiso 1 1 calc R U . . .
H6C H 0.123482 0.344633 0.076293 0.087 Uiso 1 1 calc R U . . .
C11 C 0.4388(4) 0.2174(3) 0.3881(2) 0.0310(9) Uani 1 1 d . . . . .
C12 C 0.4033(4) 0.1236(3) 0.4073(2) 0.0290(8) Uani 1 1 d . . . . .
C13 C 0.4146(4) 0.1027(3) 0.4835(2) 0.0360(9) Uani 1 1 d . . . . .
H13 H 0.388847 0.039769 0.496345 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4642(4) 0.1747(3) 0.5417(2) 0.0386(10) Uani 1 1 d . . . . .
H14 H 0.472714 0.159513 0.594401 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5022(4) 0.2689(3) 0.5260(2) 0.0343(9) Uani 1 1 d . . . . .
C16 C 0.4873(4) 0.2878(3) 0.4472(2) 0.0333(9) Uani 1 1 d . . . . .
H16 H 0.511362 0.350811 0.434188 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5549(4) 0.3469(3) 0.5911(2) 0.0411(10) Uani 1 1 d . . . . .
C18 C 0.6351(7) 0.3134(4) 0.6631(3) 0.0758(17) Uani 1 1 d . . . . .
H18A H 0.716033 0.291471 0.648677 0.114 Uiso 1 1 calc R U . . .
H18B H 0.668042 0.365233 0.703375 0.114 Uiso 1 1 calc R U . . .
H18C H 0.572153 0.261983 0.683069 0.114 Uiso 1 1 calc R U . . .
C19 C 0.6556(5) 0.4286(3) 0.5642(3) 0.0644(15) Uani 1 1 d . . . . .
H19A H 0.736371 0.407143 0.549072 0.097 Uiso 1 1 calc R U . . .
H19B H 0.606581 0.453370 0.519506 0.097 Uiso 1 1 calc R U . . .
H19C H 0.688515 0.477891 0.606663 0.097 Uiso 1 1 calc R U . . .
C20 C 0.4302(6) 0.3805(4) 0.6145(3) 0.0764(17) Uani 1 1 d . . . . .
H20A H 0.365218 0.328044 0.631831 0.115 Uiso 1 1 calc R U . . .
H20B H 0.463329 0.429783 0.656883 0.115 Uiso 1 1 calc R U . . .
H20C H 0.381395 0.405262 0.569727 0.115 Uiso 1 1 calc R U . . .
C21 C 0.3647(4) 0.1119(2) 0.2679(2) 0.0279(8) Uani 1 1 d . . . . .
C22 C 0.3570(4) 0.0606(3) 0.3347(2) 0.0300(8) Uani 1 1 d . . . . .
C23 C 0.3117(4) -0.0359(3) 0.3265(2) 0.0380(10) Uani 1 1 d . . . . .
H23 H 0.306118 -0.070701 0.371063 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2744(4) -0.0814(3) 0.2521(2) 0.0382(10) Uani 1 1 d . . . . .
H24 H 0.242379 -0.147496 0.246916 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2823(4) -0.0333(3) 0.1848(2) 0.0345(9) Uani 1 1 d . . . . .
C26 C 0.3289(4) 0.0653(3) 0.1953(2) 0.0324(9) Uani 1 1 d . . . . .
H26 H 0.335515 0.100134 0.150758 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2426(4) -0.0815(3) 0.1028(3) 0.0448(11) Uani 1 1 d . . . . .
C28 C 0.1234(6) -0.0432(4) 0.0573(3) 0.0685(15) Uani 1 1 d . . . . .
H28A H 0.098073 -0.074290 0.004700 0.103 Uiso 1 1 calc R U . . .
H28B H 0.041031 -0.055335 0.083975 0.103 Uiso 1 1 calc R U . . .
H28C H 0.155230 0.024293 0.054293 0.103 Uiso 1 1 calc R U . . .
C29 C 0.1894(5) -0.1876(3) 0.1029(3) 0.0636(14) Uani 1 1 d . . . . .
H29A H 0.165269 -0.215414 0.049161 0.095 Uiso 1 1 calc R U . . .
H29B H 0.263281 -0.214524 0.131069 0.095 Uiso 1 1 calc R U . . .
H29C H 0.105664 -0.200673 0.128365 0.095 Uiso 1 1 calc R U . . .
C30 C 0.3702(5) -0.0628(4) 0.0605(3) 0.0650(14) Uani 1 1 d . . . . .
H30A H 0.343919 -0.093931 0.007917 0.098 Uiso 1 1 calc R U . . .
H30B H 0.401865 0.004730 0.057308 0.098 Uiso 1 1 calc R U . . .
H30C H 0.446483 -0.087147 0.089112 0.098 Uiso 1 1 calc R U . . .
C31 C 0.6845(4) 0.4624(2) 0.2145(2) 0.0258(8) Uani 1 1 d . . . . .
C32 C 0.8053(4) 0.4975(2) 0.2706(2) 0.0275(8) Uani 1 1 d . . . . .
C33 C 0.8728(4) 0.5903(3) 0.2711(2) 0.0373(9) Uani 1 1 d . . . . .
H33 H 0.956060 0.614684 0.307287 0.045 Uiso 1 1 calc R U . . .
C34 C 0.8202(4) 0.6483(3) 0.2192(2) 0.0356(9) Uani 1 1 d . . . . .
H34 H 0.867220 0.712283 0.221827 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7018(4) 0.6162(2) 0.1637(2) 0.0291(8) Uani 1 1 d . . . . .
C36 C 0.6346(4) 0.5221(2) 0.1634(2) 0.0285(8) Uani 1 1 d . . . . .
H36 H 0.551713 0.498087 0.126821 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6426(4) 0.6801(3) 0.1066(2) 0.0384(10) Uani 1 1 d . . . . .
C38 C 0.5202(7) 0.7095(5) 0.1372(4) 0.096(2) Uani 1 1 d . . . . .
H38A H 0.553329 0.742619 0.188799 0.144 Uiso 1 1 calc R U . . .
H38B H 0.481496 0.750867 0.101666 0.144 Uiso 1 1 calc R U . . .
H38C H 0.446893 0.653834 0.141039 0.144 Uiso 1 1 calc R U . . .
C39 C 0.7525(7) 0.7665(4) 0.0957(4) 0.092(2) Uani 1 1 d . . . . .
H39A H 0.790369 0.801463 0.146170 0.138 Uiso 1 1 calc R U . . .
H39B H 0.828954 0.747456 0.073416 0.138 Uiso 1 1 calc R U . . .
H39C H 0.708892 0.806275 0.060532 0.138 Uiso 1 1 calc R U . . .
C40 C 0.5882(7) 0.6294(4) 0.0273(3) 0.0747(17) Uani 1 1 d . . . . .
H40A H 0.665731 0.609831 0.006415 0.112 Uiso 1 1 calc R U . . .
H40B H 0.514550 0.574184 0.031662 0.112 Uiso 1 1 calc R U . . .
H40C H 0.549153 0.671217 -0.007711 0.112 Uiso 1 1 calc R U . . .
C41 C 0.7634(4) 0.3372(3) 0.3113(2) 0.0283(8) Uani 1 1 d . . . . .
C42 C 0.8474(4) 0.4287(3) 0.3239(2) 0.0306(8) Uani 1 1 d . . . . .
C43 C 0.9611(4) 0.4468(3) 0.3842(2) 0.0422(10) Uani 1 1 d . . . . .
H43 H 1.019526 0.507868 0.393983 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9894(4) 0.3765(3) 0.4298(2) 0.0425(10) Uani 1 1 d . . . . .
H44 H 1.067851 0.390932 0.470513 0.051 Uiso 1 1 calc R U . . .
C45 C 0.9084(4) 0.2854(3) 0.4190(2) 0.0346(9) Uani 1 1 d . . . . .
C46 C 0.7949(4) 0.2676(3) 0.3582(2) 0.0297(8) Uani 1 1 d . . . . .
H46 H 0.737488 0.206248 0.348519 0.036 Uiso 1 1 calc R U . . .
C47 C 0.9445(4) 0.2090(3) 0.4704(2) 0.0379(10) Uani 1 1 d . . . . .
C48 C 0.8240(5) 0.1246(4) 0.4638(3) 0.0806(19) Uani 1 1 d . . . . .
H48A H 0.740365 0.143927 0.477094 0.121 Uiso 1 1 calc R U . . .
H48B H 0.803506 0.095929 0.410333 0.121 Uiso 1 1 calc R U . . .
H48C H 0.849901 0.079121 0.499523 0.121 Uiso 1 1 calc R U . . .
C49 C 1.0737(6) 0.1796(4) 0.4499(3) 0.0794(18) Uani 1 1 d . . . . .
H49A H 1.151740 0.234577 0.454297 0.119 Uiso 1 1 calc R U . . .
H49B H 1.099872 0.134199 0.485669 0.119 Uiso 1 1 calc R U . . .
H49C H 1.053477 0.151006 0.396479 0.119 Uiso 1 1 calc R U . . .
C50 C 0.9745(8) 0.2466(5) 0.5556(3) 0.100(2) Uani 1 1 d . . . . .
H50A H 1.052439 0.301788 0.563080 0.149 Uiso 1 1 calc R U . . .
H50B H 0.890186 0.263789 0.570164 0.149 Uiso 1 1 calc R U . . .
H50C H 1.000055 0.198206 0.588328 0.149 Uiso 1 1 calc R U . . .
C51 C 0.8340(5) 0.0469(4) 0.2091(3) 0.0638(14) Uani 1 1 d . . . . .
H51 H 0.852313 0.093887 0.173800 0.077 Uiso 1 1 calc R U . . .
C52 C 0.7015(5) 0.0192(3) 0.2271(3) 0.0586(13) Uani 1 1 d . . . . .
H52 H 0.628074 0.047480 0.204937 0.070 Uiso 1 1 calc R U . . .
C53 C 0.6749(5) -0.0487(4) 0.2767(3) 0.0669(15) Uani 1 1 d . . . . .
H53 H 0.582446 -0.068357 0.288563 0.080 Uiso 1 1 calc R U . . .
C54 C 0.7797(5) -0.0892(4) 0.3098(3) 0.0670(15) Uani 1 1 d . . . . .
H54 H 0.760729 -0.136506 0.344783 0.080 Uiso 1 1 calc R U . . .
C55 C 0.9126(5) -0.0609(3) 0.2921(3) 0.0564(13) Uani 1 1 d . . . . .
H55 H 0.985791 -0.088980 0.314876 0.068 Uiso 1 1 calc R U . . .
C56 C 0.9410(5) 0.0068(3) 0.2422(3) 0.0564(13) Uani 1 1 d . . . . .
H56 H 1.033483 0.026243 0.230237 0.068 Uiso 1 1 calc R U . . .
C61 C 1.0664(8) 0.5636(4) 0.0603(3) 0.085(2) Uani 1 1 d D . . . .
H61 H 1.112472 0.608015 0.102307 0.102 Uiso 1 1 calc R U . . .
C62 C 0.9364(8) 0.5090(5) 0.0639(4) 0.0803(19) Uani 1 1 d D . . . .
H62 H 0.892702 0.515388 0.108379 0.096 Uiso 1 1 calc R U . . .
C63 C 0.8696(5) 0.4454(5) 0.0036(5) 0.086(2) Uani 1 1 d D . . . .
H63 H 0.779262 0.407525 0.005793 0.103 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'
Cl Cl 0.1484 0.1585 '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'
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
C41 Si1 C31 93.30(16) . . ?
C41 Si1 C1 117.11(16) . . ?
C31 Si1 C1 113.75(16) . . ?
C41 Si1 Cl1 111.45(12) . . ?
C31 Si1 Cl1 111.77(12) . . ?
C1 Si1 Cl1 108.82(13) . . ?
C1 B1 C11 126.7(3) . . ?
C1 B1 C21 130.2(3) . . ?
C11 B1 C21 103.1(3) . . ?
C2 C1 B1 117.8(3) . . ?
C2 C1 Si1 111.3(2) . . ?
B1 C1 Si1 109.8(2) . . ?
C2 C1 H1 105.7 . . ?
B1 C1 H1 105.7 . . ?
Si1 C1 H1 105.7 . . ?
C1 C2 C3 115.3(3) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C5 C3 C4 108.5(4) . . ?
C5 C3 C6 108.8(4) . . ?
C4 C3 C6 110.0(4) . . ?
C5 C3 C2 111.8(4) . . ?
C4 C3 C2 111.4(3) . . ?
C6 C3 C2 106.3(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 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 B1 131.9(3) . . ?
C12 C11 B1 108.9(3) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 C22 130.0(3) . . ?
C11 C12 C22 109.4(3) . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 116.5(4) . . ?
C14 C15 C17 121.7(3) . . ?
C16 C15 C17 121.7(3) . . ?
C11 C16 C15 121.9(4) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C20 C17 C19 109.3(4) . . ?
C20 C17 C15 109.1(4) . . ?
C19 C17 C15 110.6(3) . . ?
C20 C17 C18 108.8(4) . . ?
C19 C17 C18 107.3(4) . . ?
C15 C17 C18 111.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.6(3) . . ?
C26 C21 B1 133.2(3) . . ?
C22 C21 B1 107.1(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 C12 128.8(3) . . ?
C21 C22 C12 111.2(3) . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 122.4(4) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 116.9(4) . . ?
C24 C25 C27 123.4(3) . . ?
C26 C25 C27 119.7(4) . . ?
C21 C26 C25 121.9(4) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C25 C27 C30 109.9(3) . . ?
C25 C27 C29 112.4(4) . . ?
C30 C27 C29 108.6(4) . . ?
C25 C27 C28 109.6(3) . . ?
C30 C27 C28 109.0(4) . . ?
C29 C27 C28 107.2(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 119.5(3) . . ?
C36 C31 Si1 132.7(3) . . ?
C32 C31 Si1 107.8(2) . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 C42 126.3(3) . . ?
C31 C32 C42 115.2(3) . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 122.3(3) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 116.6(3) . . ?
C34 C35 C37 122.5(3) . . ?
C36 C35 C37 120.8(3) . . ?
C31 C36 C35 122.4(3) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C40 C37 C38 108.2(5) . . ?
C40 C37 C39 107.1(4) . . ?
C38 C37 C39 109.7(5) . . ?
C40 C37 C35 111.1(3) . . ?
C38 C37 C35 108.3(3) . . ?
C39 C37 C35 112.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 120.3(3) . . ?
C46 C41 Si1 132.1(3) . . ?
C42 C41 Si1 107.6(3) . . ?
C43 C42 C41 118.1(3) . . ?
C43 C42 C32 125.8(3) . . ?
C41 C42 C32 116.1(3) . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 123.1(4) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C46 C45 C44 116.3(3) . . ?
C46 C45 C47 122.3(4) . . ?
C44 C45 C47 121.4(3) . . ?
C41 C46 C45 122.0(4) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C48 C47 C49 109.7(4) . . ?
C48 C47 C50 106.2(4) . . ?
C49 C47 C50 108.7(4) . . ?
C48 C47 C45 112.3(3) . . ?
C49 C47 C45 110.2(3) . . ?
C50 C47 C45 109.6(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 120.1(5) . . ?
C52 C51 H51 120.0 . . ?
C56 C51 H51 120.0 . . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.7(5) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C55 119.3(5) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C51 119.2(4) . . ?
C55 C56 H56 120.4 . . ?
C51 C56 H56 120.4 . . ?
C62 C61 C63 120.4(5) . 2_765 ?
C62 C61 H61 119.8 . . ?
C63 C61 H61 119.8 2_765 . ?
C63 C62 C61 120.0(5) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C61 119.6(5) . 2_765 ?
C62 C63 H63 120.2 . . ?
C61 C63 H63 120.2 2_765 . ?
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 C41 1.856(4) . ?
Si1 C31 1.863(3) . ?
Si1 C1 1.877(4) . ?
Si1 Cl1 2.0780(14) . ?
B1 C1 1.550(5) . ?
B1 C11 1.568(6) . ?
B1 C21 1.589(5) . ?
C1 C2 1.527(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.546(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C5 1.510(6) . ?
C3 C4 1.521(6) . ?
C3 C6 1.529(6) . ?
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 1.382(5) . ?
C11 C12 1.414(5) . ?
C12 C13 1.370(5) . ?
C12 C22 1.490(5) . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(5) . ?
C15 C17 1.528(5) . ?
C16 H16 0.9500 . ?
C17 C20 1.516(6) . ?
C17 C19 1.523(6) . ?
C17 C18 1.539(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.374(5) . ?
C21 C22 1.416(5) . ?
C22 C23 1.386(5) . ?
C23 C24 1.395(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(5) . ?
C25 C27 1.526(6) . ?
C26 H26 0.9500 . ?
C27 C30 1.529(6) . ?
C27 C29 1.533(6) . ?
C27 C28 1.538(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.387(5) . ?
C31 C32 1.411(5) . ?
C32 C33 1.382(5) . ?
C32 C42 1.484(5) . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(5) . ?
C35 C37 1.534(5) . ?
C36 H36 0.9500 . ?
C37 C40 1.509(6) . ?
C37 C38 1.519(6) . ?
C37 C39 1.520(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.392(5) . ?
C41 C42 1.408(5) . ?
C42 C43 1.391(5) . ?
C43 C44 1.378(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(5) . ?
C45 C47 1.532(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.510(6) . ?
C47 C49 1.510(6) . ?
C47 C50 1.526(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.367(7) . ?
C51 C56 1.380(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.356(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.366(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.360(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.370(4) . ?
C61 C63 1.371(4) 2_765 ?
C61 H61 0.9500 . ?
C62 C63 1.365(4) . ?
C62 H62 0.9500 . ?
C63 H63 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
C11 B1 C1 C2 -141.6(4) . . . . ?
C21 B1 C1 C2 40.4(5) . . . . ?
C11 B1 C1 Si1 89.6(4) . . . . ?
C21 B1 C1 Si1 -88.4(4) . . . . ?
C41 Si1 C1 C2 -179.4(2) . . . . ?
C31 Si1 C1 C2 73.4(3) . . . . ?
Cl1 Si1 C1 C2 -51.9(3) . . . . ?
C41 Si1 C1 B1 -47.2(3) . . . . ?
C31 Si1 C1 B1 -154.4(3) . . . . ?
Cl1 Si1 C1 B1 80.3(3) . . . . ?
B1 C1 C2 C3 77.5(4) . . . . ?
Si1 C1 C2 C3 -154.4(3) . . . . ?
C1 C2 C3 C5 74.0(4) . . . . ?
C1 C2 C3 C4 -47.7(5) . . . . ?
C1 C2 C3 C6 -167.4(3) . . . . ?
C1 B1 C11 C16 -1.4(6) . . . . ?
C21 B1 C11 C16 177.1(4) . . . . ?
C1 B1 C11 C12 178.6(3) . . . . ?
C21 B1 C11 C12 -2.9(4) . . . . ?
C16 C11 C12 C13 1.1(5) . . . . ?
B1 C11 C12 C13 -178.9(3) . . . . ?
C16 C11 C12 C22 -178.8(3) . . . . ?
B1 C11 C12 C22 1.2(4) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C22 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C13 C14 C15 C17 179.3(4) . . . . ?
C12 C11 C16 C15 -0.2(5) . . . . ?
B1 C11 C16 C15 179.9(4) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C17 C15 C16 C11 -179.6(4) . . . . ?
C14 C15 C17 C20 -89.1(5) . . . . ?
C16 C15 C17 C20 90.0(5) . . . . ?
C14 C15 C17 C19 150.7(4) . . . . ?
C16 C15 C17 C19 -30.2(5) . . . . ?
C14 C15 C17 C18 31.2(5) . . . . ?
C16 C15 C17 C18 -149.7(4) . . . . ?
C1 B1 C21 C26 -0.1(7) . . . . ?
C11 B1 C21 C26 -178.5(4) . . . . ?
C1 B1 C21 C22 -178.0(4) . . . . ?
C11 B1 C21 C22 3.6(4) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
B1 C21 C22 C23 177.4(3) . . . . ?
C26 C21 C22 C12 178.6(3) . . . . ?
B1 C21 C22 C12 -3.2(4) . . . . ?
C13 C12 C22 C23 0.9(6) . . . . ?
C11 C12 C22 C23 -179.3(4) . . . . ?
C13 C12 C22 C21 -178.5(4) . . . . ?
C11 C12 C22 C21 1.3(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C12 C22 C23 C24 -179.3(3) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C23 C24 C25 C27 179.8(4) . . . . ?
C22 C21 C26 C25 0.8(5) . . . . ?
B1 C21 C26 C25 -176.8(4) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C27 C25 C26 C21 179.5(3) . . . . ?
C24 C25 C27 C30 -119.4(4) . . . . ?
C26 C25 C27 C30 61.1(5) . . . . ?
C24 C25 C27 C29 1.6(5) . . . . ?
C26 C25 C27 C29 -177.8(4) . . . . ?
C24 C25 C27 C28 120.8(4) . . . . ?
C26 C25 C27 C28 -58.7(5) . . . . ?
C41 Si1 C31 C36 -178.5(4) . . . . ?
C1 Si1 C31 C36 -56.9(4) . . . . ?
Cl1 Si1 C31 C36 66.8(4) . . . . ?
C41 Si1 C31 C32 -0.8(3) . . . . ?
C1 Si1 C31 C32 120.9(2) . . . . ?
Cl1 Si1 C31 C32 -115.4(2) . . . . ?
C36 C31 C32 C33 -2.0(5) . . . . ?
Si1 C31 C32 C33 179.9(3) . . . . ?
C36 C31 C32 C42 178.3(3) . . . . ?
Si1 C31 C32 C42 0.2(4) . . . . ?
C31 C32 C33 C34 2.1(6) . . . . ?
C42 C32 C33 C34 -178.2(4) . . . . ?
C32 C33 C34 C35 -1.8(6) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
C33 C34 C35 C37 179.6(4) . . . . ?
C32 C31 C36 C35 1.7(5) . . . . ?
Si1 C31 C36 C35 179.3(3) . . . . ?
C34 C35 C36 C31 -1.4(5) . . . . ?
C37 C35 C36 C31 -179.6(3) . . . . ?
C34 C35 C37 C40 142.3(4) . . . . ?
C36 C35 C37 C40 -39.6(5) . . . . ?
C34 C35 C37 C38 -99.1(5) . . . . ?
C36 C35 C37 C38 79.0(5) . . . . ?
C34 C35 C37 C39 22.3(6) . . . . ?
C36 C35 C37 C39 -159.6(4) . . . . ?
C31 Si1 C41 C46 179.9(4) . . . . ?
C1 Si1 C41 C46 61.1(4) . . . . ?
Cl1 Si1 C41 C46 -65.1(4) . . . . ?
C31 Si1 C41 C42 1.2(3) . . . . ?
C1 Si1 C41 C42 -117.7(3) . . . . ?
Cl1 Si1 C41 C42 116.1(2) . . . . ?
C46 C41 C42 C43 -0.3(5) . . . . ?
Si1 C41 C42 C43 178.7(3) . . . . ?
C46 C41 C42 C32 179.7(3) . . . . ?
Si1 C41 C42 C32 -1.3(4) . . . . ?
C33 C32 C42 C43 1.1(6) . . . . ?
C31 C32 C42 C43 -179.2(4) . . . . ?
C33 C32 C42 C41 -178.9(4) . . . . ?
C31 C32 C42 C41 0.8(5) . . . . ?
C41 C42 C43 C44 0.0(6) . . . . ?
C32 C42 C43 C44 -180.0(4) . . . . ?
C42 C43 C44 C45 -0.1(7) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C43 C44 C45 C47 179.3(4) . . . . ?
C42 C41 C46 C45 0.5(6) . . . . ?
Si1 C41 C46 C45 -178.1(3) . . . . ?
C44 C45 C46 C41 -0.6(5) . . . . ?
C47 C45 C46 C41 -179.5(3) . . . . ?
C46 C45 C47 C48 -16.7(6) . . . . ?
C44 C45 C47 C48 164.4(4) . . . . ?
C46 C45 C47 C49 105.9(5) . . . . ?
C44 C45 C47 C49 -73.0(5) . . . . ?
C46 C45 C47 C50 -134.5(5) . . . . ?
C44 C45 C47 C50 46.6(6) . . . . ?
C56 C51 C52 C53 -0.9(8) . . . . ?
C51 C52 C53 C54 0.8(8) . . . . ?
C52 C53 C54 C55 -0.4(9) . . . . ?
C53 C54 C55 C56 0.1(8) . . . . ?
C54 C55 C56 C51 -0.2(8) . . . . ?
C52 C51 C56 C55 0.6(8) . . . . ?
C63 C61 C62 C63 -0.2(9) 2_765 . . . ?
C61 C62 C63 C61 0.2(9) . . . 2_765 ?
