#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:00:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178764 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101838.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_4101838
loop_
_publ_author_name
'Katsuhiko Takeuchi'
'Masao Ikoshi'
'Masaaki Ichinohe'
'Akira Sekiguchi'
_publ_section_title
;
 Addition of Amines and Hydroborane to the Disilyne RSi\\tbSiR (R =
 SiiPr[CH(SiMe3)2]2) Giving Amino- and Boryl-Substituted Disilenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              930
_journal_page_last               931
_journal_paper_doi               10.1021/ja910157h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C49 H113 B Si12'
_chemical_formula_weight         1050.28
_chemical_name_systematic
; 
 E-1,1,4,4-Tetrakis[bis(trimethylsilyl)methyl]-1,4-diisopropyl-
 2-(9-borabicyclo[3.3.1]nonan-9-yl]-2-tetrasilene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.946(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4210(5)
_cell_length_b                   11.5920(4)
_cell_length_c                   37.1120(7)
_cell_measurement_reflns_used    56033
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.00
_cell_volume                     6553.4(3)
_computing_cell_refinement       'HKL scalepack'
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        Denzo
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'MacScience DIP2030 Image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            56033
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         11031
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0889P)²+0.8809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                8280
_reflns_number_total             11031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910157h_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4101838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.65263(5) 0.16779(7) 0.10997(2) 0.0260(2) Uani 1 1 d . . .
Si2 Si 0.53230(5) 0.19503(8) 0.13302(2) 0.0273(2) Uani 1 1 d . . .
H2 H 0.538(2) 0.142(3) 0.1677(8) 0.035(9) Uiso 1 1 d . . .
Si3 Si 0.75640(5) 0.05720(7) 0.15029(2) 0.02306(19) Uani 1 1 d . . .
Si4 Si 0.91217(6) -0.13901(9) 0.15284(3) 0.0375(2) Uani 1 1 d . . .
Si5 Si 0.76467(6) -0.13416(8) 0.08379(2) 0.0348(2) Uani 1 1 d . . .
Si6 Si 0.90332(6) 0.26203(8) 0.15285(2) 0.0348(2) Uani 1 1 d . . .
Si7 Si 0.80667(6) 0.23819(8) 0.22071(2) 0.0320(2) Uani 1 1 d . . .
Si8 Si 0.38562(5) 0.26392(7) 0.12217(2) 0.02232(19) Uani 1 1 d . . .
Si9 Si 0.29218(6) 0.01305(8) 0.13193(2) 0.0307(2) Uani 1 1 d . . .
Si10 Si 0.36873(6) 0.15222(8) 0.20259(2) 0.0304(2) Uani 1 1 d . . .
Si11 Si 0.25595(6) 0.47655(8) 0.13322(2) 0.0294(2) Uani 1 1 d . . .
Si12 Si 0.45878(6) 0.53216(7) 0.14301(2) 0.0288(2) Uani 1 1 d . . .
C1 C 0.82038(19) -0.0502(3) 0.12553(8) 0.0287(7) Uani 1 1 d . . .
H1 H 0.8556 0.0037 0.1135 0.034 Uiso 1 1 calc R . .
C2 C 0.8769(3) -0.2756(3) 0.17409(11) 0.0533(10) Uani 1 1 d . . .
H2A H 0.8360 -0.2570 0.1903 0.080 Uiso 1 1 calc R . .
H2B H 0.9274 -0.3129 0.1876 0.080 Uiso 1 1 calc R . .
H2C H 0.8494 -0.3263 0.1553 0.080 Uiso 1 1 calc R . .
C3 C 0.9826(2) -0.0591(3) 0.19055(10) 0.0442(9) Uani 1 1 d . . .
H3A H 0.9471 -0.0338 0.2081 0.066 Uiso 1 1 calc R . .
H3B H 1.0086 0.0065 0.1806 0.066 Uiso 1 1 calc R . .
H3C H 1.0280 -0.1093 0.2022 0.066 Uiso 1 1 calc R . .
C4 C 0.9908(2) -0.1821(4) 0.12124(11) 0.0572(11) Uani 1 1 d . . .
H4A H 0.9598 -0.2240 0.1009 0.086 Uiso 1 1 calc R . .
H4B H 1.0361 -0.2300 0.1341 0.086 Uiso 1 1 calc R . .
H4C H 1.0166 -0.1142 0.1126 0.086 Uiso 1 1 calc R . .
C5 C 0.7604(3) -0.2947(3) 0.09073(11) 0.0538(10) Uani 1 1 d . . .
H5A H 0.8181 -0.3225 0.1002 0.081 Uiso 1 1 calc R . .
H5B H 0.7400 -0.3316 0.0678 0.081 Uiso 1 1 calc R . .
H5C H 0.7211 -0.3118 0.1077 0.081 Uiso 1 1 calc R . .
C6 C 0.8287(2) -0.1085(4) 0.04557(9) 0.0493(10) Uani 1 1 d . . .
H6A H 0.8892 -0.1278 0.0535 0.074 Uiso 1 1 calc R . .
H6B H 0.8241 -0.0288 0.0385 0.074 Uiso 1 1 calc R . .
H6C H 0.8055 -0.1559 0.0251 0.074 Uiso 1 1 calc R . .
C7 C 0.6488(2) -0.0947(3) 0.06495(9) 0.0412(8) Uani 1 1 d . . .
H7A H 0.6122 -0.1062 0.0833 0.062 Uiso 1 1 calc R . .
H7B H 0.6284 -0.1425 0.0442 0.062 Uiso 1 1 calc R . .
H7C H 0.6464 -0.0152 0.0576 0.062 Uiso 1 1 calc R . .
C8 C 0.83543(19) 0.1635(3) 0.17790(7) 0.0263(6) Uani 1 1 d . . .
H8 H 0.8810 0.1100 0.1891 0.032 Uiso 1 1 calc R . .
C9 C 0.8439(3) 0.3960(3) 0.13470(9) 0.0514(10) Uani 1 1 d . . .
H9A H 0.8216 0.4351 0.1541 0.077 Uiso 1 1 calc R . .
H9B H 0.7961 0.3756 0.1160 0.077 Uiso 1 1 calc R . .
H9C H 0.8837 0.4459 0.1246 0.077 Uiso 1 1 calc R . .
C10 C 0.9447(2) 0.1942(3) 0.11289(9) 0.0451(9) Uani 1 1 d . . .
H10A H 0.9758 0.1246 0.1206 0.068 Uiso 1 1 calc R . .
H10B H 0.9834 0.2469 0.1033 0.068 Uiso 1 1 calc R . .
H10C H 0.8959 0.1765 0.0943 0.068 Uiso 1 1 calc R . .
C11 C 1.0067(2) 0.3042(4) 0.18458(10) 0.0534(10) Uani 1 1 d . . .
H11A H 0.9913 0.3408 0.2059 0.080 Uiso 1 1 calc R . .
H11B H 1.0404 0.3567 0.1723 0.080 Uiso 1 1 calc R . .
H11C H 1.0410 0.2364 0.1916 0.080 Uiso 1 1 calc R . .
C12 C 0.8124(3) 0.4001(3) 0.22064(10) 0.0534(10) Uani 1 1 d . . .
H12A H 0.8680 0.4240 0.2147 0.080 Uiso 1 1 calc R . .
H12B H 0.8061 0.4288 0.2444 0.080 Uiso 1 1 calc R . .
H12C H 0.7660 0.4301 0.2029 0.080 Uiso 1 1 calc R . .
C13 C 0.6948(2) 0.2134(4) 0.23289(9) 0.0446(9) Uani 1 1 d . . .
H13A H 0.6837 0.1320 0.2337 0.067 Uiso 1 1 calc R . .
H13B H 0.6515 0.2488 0.2149 0.067 Uiso 1 1 calc R . .
H13C H 0.6918 0.2467 0.2564 0.067 Uiso 1 1 calc R . .
C14 C 0.8903(2) 0.1878(3) 0.25968(8) 0.0426(9) Uani 1 1 d . . .
H14A H 0.8894 0.1051 0.2609 0.064 Uiso 1 1 calc R . .
H14B H 0.8768 0.2193 0.2821 0.064 Uiso 1 1 calc R . .
H14C H 0.9476 0.2132 0.2560 0.064 Uiso 1 1 calc R . .
C15 C 0.6919(2) -0.0251(3) 0.18162(8) 0.0297(7) Uani 1 1 d . . .
H15 H 0.6508 0.0304 0.1896 0.036 Uiso 1 1 calc R . .
C16 C 0.6357(2) -0.1238(3) 0.16277(9) 0.0393(8) Uani 1 1 d . . .
H16A H 0.6000 -0.0951 0.1411 0.059 Uiso 1 1 calc R . .
H16B H 0.5986 -0.1539 0.1791 0.059 Uiso 1 1 calc R . .
H16C H 0.6733 -0.1839 0.1564 0.059 Uiso 1 1 calc R . .
C17 C 0.7484(2) -0.0712(3) 0.21663(8) 0.0378(8) Uani 1 1 d . . .
H17A H 0.7829 -0.0094 0.2287 0.057 Uiso 1 1 calc R . .
H17B H 0.7866 -0.1308 0.2104 0.057 Uiso 1 1 calc R . .
H17C H 0.7108 -0.1020 0.2326 0.057 Uiso 1 1 calc R . .
C18 C 0.32821(19) 0.1605(3) 0.15133(8) 0.0263(6) Uani 1 1 d . . .
H18 H 0.2714 0.1990 0.1508 0.032 Uiso 1 1 calc R . .
C19 C 0.3867(2) -0.0736(3) 0.12100(10) 0.0404(8) Uani 1 1 d . . .
H19A H 0.4313 -0.0778 0.1421 0.061 Uiso 1 1 calc R . .
H19B H 0.4105 -0.0376 0.1014 0.061 Uiso 1 1 calc R . .
H19C H 0.3671 -0.1501 0.1139 0.061 Uiso 1 1 calc R . .
C20 C 0.2046(2) 0.0228(3) 0.09082(10) 0.0456(9) Uani 1 1 d . . .
H20A H 0.1562 0.0674 0.0967 0.068 Uiso 1 1 calc R . .
H20B H 0.1845 -0.0534 0.0835 0.068 Uiso 1 1 calc R . .
H20C H 0.2281 0.0592 0.0712 0.068 Uiso 1 1 calc R . .
C21 C 0.2357(2) -0.0748(3) 0.16396(10) 0.0452(9) Uani 1 1 d . . .
H21A H 0.2749 -0.0861 0.1864 0.068 Uiso 1 1 calc R . .
H21B H 0.2193 -0.1483 0.1531 0.068 Uiso 1 1 calc R . .
H21C H 0.1842 -0.0348 0.1687 0.068 Uiso 1 1 calc R . .
C22 C 0.2688(2) 0.1550(3) 0.22581(9) 0.0449(9) Uani 1 1 d . . .
H22A H 0.2341 0.2218 0.2180 0.067 Uiso 1 1 calc R . .
H22B H 0.2867 0.1580 0.2518 0.067 Uiso 1 1 calc R . .
H22C H 0.2347 0.0866 0.2196 0.067 Uiso 1 1 calc R . .
C23 C 0.4360(3) 0.0203(3) 0.21721(9) 0.0439(9) Uani 1 1 d . . .
H23A H 0.4872 0.0193 0.2054 0.066 Uiso 1 1 calc R . .
H23B H 0.4016 -0.0476 0.2105 0.066 Uiso 1 1 calc R . .
H23C H 0.4537 0.0217 0.2432 0.066 Uiso 1 1 calc R . .
C24 C 0.4376(2) 0.2763(3) 0.22337(8) 0.0374(8) Uani 1 1 d . . .
H24A H 0.4073 0.3475 0.2169 0.056 Uiso 1 1 calc R . .
H24B H 0.4927 0.2766 0.2144 0.056 Uiso 1 1 calc R . .
H24C H 0.4480 0.2682 0.2494 0.056 Uiso 1 1 calc R . .
C25 C 0.37181(19) 0.4150(2) 0.14058(7) 0.0253(6) Uani 1 1 d . . .
H25 H 0.3772 0.3967 0.1666 0.030 Uiso 1 1 calc R . .
C26 C 0.2418(2) 0.6132(3) 0.10554(10) 0.0438(8) Uani 1 1 d . . .
H26A H 0.2577 0.5993 0.0819 0.066 Uiso 1 1 calc R . .
H26B H 0.2787 0.6723 0.1178 0.066 Uiso 1 1 calc R . .
H26C H 0.1816 0.6375 0.1028 0.066 Uiso 1 1 calc R . .
C27 C 0.2247(2) 0.5063(4) 0.17884(10) 0.0487(9) Uani 1 1 d . . .
H27A H 0.2679 0.5554 0.1925 0.073 Uiso 1 1 calc R . .
H27B H 0.2214 0.4350 0.1917 0.073 Uiso 1 1 calc R . .
H27C H 0.1685 0.5439 0.1758 0.073 Uiso 1 1 calc R . .
C28 C 0.1675(2) 0.3801(3) 0.10938(9) 0.0373(8) Uani 1 1 d . . .
H28A H 0.1798 0.3618 0.0855 0.056 Uiso 1 1 calc R . .
H28B H 0.1119 0.4189 0.1073 0.056 Uiso 1 1 calc R . .
H28C H 0.1654 0.3103 0.1231 0.056 Uiso 1 1 calc R . .
C29 C 0.5715(2) 0.4839(3) 0.16334(11) 0.0473(9) Uani 1 1 d . . .
H29A H 0.5696 0.4484 0.1866 0.071 Uiso 1 1 calc R . .
H29B H 0.6102 0.5493 0.1665 0.071 Uiso 1 1 calc R . .
H29C H 0.5928 0.4292 0.1474 0.071 Uiso 1 1 calc R . .
C30 C 0.4700(2) 0.6000(3) 0.09812(9) 0.0427(8) Uani 1 1 d . . .
H30A H 0.4135 0.6262 0.0864 0.064 Uiso 1 1 calc R . .
H30B H 0.4926 0.5442 0.0829 0.064 Uiso 1 1 calc R . .
H30C H 0.5095 0.6643 0.1021 0.064 Uiso 1 1 calc R . .
C31 C 0.4325(2) 0.6451(3) 0.17607(9) 0.0374(8) Uani 1 1 d . . .
H31A H 0.3748 0.6756 0.1679 0.056 Uiso 1 1 calc R . .
H31B H 0.4748 0.7063 0.1774 0.056 Uiso 1 1 calc R . .
H31C H 0.4343 0.6112 0.1998 0.056 Uiso 1 1 calc R . .
C32 C 0.3387(2) 0.2526(3) 0.07169(8) 0.0274(7) Uani 1 1 d . . .
H32 H 0.2763 0.2338 0.0706 0.033 Uiso 1 1 calc R . .
C33 C 0.3782(2) 0.1554(3) 0.05111(8) 0.0348(7) Uani 1 1 d . . .
H33A H 0.3757 0.0840 0.0640 0.052 Uiso 1 1 calc R . .
H33B H 0.4382 0.1733 0.0494 0.052 Uiso 1 1 calc R . .
H33C H 0.3453 0.1481 0.0270 0.052 Uiso 1 1 calc R . .
C34 C 0.3418(2) 0.3661(3) 0.05050(8) 0.0357(8) Uani 1 1 d . . .
H34A H 0.3165 0.4269 0.0630 0.053 Uiso 1 1 calc R . .
H34B H 0.3093 0.3575 0.0264 0.053 Uiso 1 1 calc R . .
H34C H 0.4017 0.3848 0.0489 0.053 Uiso 1 1 calc R . .
C35 C 0.7259(2) 0.2041(3) 0.03460(8) 0.0357(8) Uani 1 1 d . . .
H35 H 0.7650 0.1422 0.0452 0.043 Uiso 1 1 calc R . .
C36 C 0.6809(2) 0.1695(4) -0.00442(9) 0.0463(9) Uani 1 1 d . . .
H36A H 0.7017 0.2202 -0.0221 0.056 Uiso 1 1 calc R . .
H36B H 0.6980 0.0914 -0.0095 0.056 Uiso 1 1 calc R . .
C37 C 0.5805(2) 0.1762(4) -0.00919(9) 0.0475(9) Uani 1 1 d . . .
H37A H 0.5570 0.1636 -0.0347 0.057 Uiso 1 1 calc R . .
H37B H 0.5591 0.1146 0.0048 0.057 Uiso 1 1 calc R . .
C38 C 0.5460(2) 0.2902(3) 0.00275(8) 0.0416(8) Uani 1 1 d . . .
H38A H 0.4828 0.2850 0.0015 0.050 Uiso 1 1 calc R . .
H38B H 0.5581 0.3503 -0.0140 0.050 Uiso 1 1 calc R . .
C39 C 0.5879(2) 0.3244(3) 0.04235(8) 0.0342(7) Uani 1 1 d . . .
H39 H 0.5418 0.3350 0.0575 0.041 Uiso 1 1 calc R . .
C40 C 0.6437(2) 0.4359(3) 0.04274(10) 0.0434(9) Uani 1 1 d . . .
H40A H 0.6064 0.4986 0.0323 0.052 Uiso 1 1 calc R . .
H40B H 0.6664 0.4561 0.0678 0.052 Uiso 1 1 calc R . .
C41 C 0.7197(2) 0.4227(3) 0.02165(10) 0.0442(9) Uani 1 1 d . . .
H41A H 0.7549 0.4924 0.0244 0.053 Uiso 1 1 calc R . .
H41B H 0.6968 0.4135 -0.0040 0.053 Uiso 1 1 calc R . .
C42 C 0.7783(2) 0.3194(3) 0.03442(9) 0.0418(8) Uani 1 1 d . . .
H42A H 0.8087 0.3344 0.0589 0.050 Uiso 1 1 calc R . .
H42B H 0.8222 0.3108 0.0185 0.050 Uiso 1 1 calc R . .
C43 C 0.9887(3) -0.3370(4) 0.02663(12) 0.0843(16) Uani 1 1 d D . .
C44 C 1.0555(3) -0.2582(4) 0.03545(10) 0.0674(13) Uani 1 1 d D . .
H44 H 1.0959 -0.2685 0.0566 0.081 Uiso 1 1 calc R . .
C45 C 1.0635(3) -0.1632(4) 0.01320(11) 0.0883(18) Uani 1 1 d D . .
H45 H 1.1085 -0.1101 0.0197 0.106 Uiso 1 1 calc R . .
C46 C 1.0048(3) -0.1480(4) -0.01829(11) 0.0754(14) Uani 1 1 d D . .
H46 H 1.0089 -0.0845 -0.0332 0.091 Uiso 1 1 calc R . .
C47 C 0.9390(3) -0.2297(4) -0.02729(12) 0.0798(15) Uani 1 1 d D . .
H47 H 0.8994 -0.2204 -0.0487 0.096 Uiso 1 1 calc R . .
C48 C 0.9306(3) -0.3237(4) -0.00553(11) 0.0872(18) Uani 1 1 d D . .
H48 H 0.8866 -0.3778 -0.0123 0.105 Uiso 1 1 calc R . .
C49 C 0.9767(5) -0.4373(6) 0.0481(2) 0.133(3) Uani 1 1 d . . .
H49A H 1.0206 -0.4383 0.0695 0.199 Uiso 1 1 calc R . .
H49B H 0.9821 -0.5054 0.0339 0.199 Uiso 1 1 calc R . .
H49C H 0.9195 -0.4351 0.0551 0.199 Uiso 1 1 calc R . .
B1 B 0.6550(2) 0.2296(3) 0.05976(9) 0.0294(8) Uani 1 1 d . . .
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'
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
B1 Si1 Si2 116.89(11) . . ?
B1 Si1 Si3 131.94(11) . . ?
Si2 Si1 Si3 111.08(4) . . ?
Si1 Si2 Si8 145.86(5) . . ?
Si1 Si2 H2 111.2(13) . . ?
Si8 Si2 H2 102.6(13) . . ?
C15 Si3 C1 109.00(15) . . ?
C15 Si3 C8 110.20(13) . . ?
C1 Si3 C8 110.10(13) . . ?
C15 Si3 Si1 106.83(10) . . ?
C1 Si3 Si1 113.24(10) . . ?
C8 Si3 Si1 107.40(10) . . ?
C3 Si4 C4 103.98(17) . . ?
C3 Si4 C2 105.85(17) . . ?
C4 Si4 C2 107.1(2) . . ?
C3 Si4 C1 115.17(15) . . ?
C4 Si4 C1 107.99(16) . . ?
C2 Si4 C1 115.87(16) . . ?
C7 Si5 C6 105.27(16) . . ?
C7 Si5 C5 103.97(18) . . ?
C6 Si5 C5 107.11(19) . . ?
C7 Si5 C1 117.38(14) . . ?
C6 Si5 C1 108.00(16) . . ?
C5 Si5 C1 114.35(16) . . ?
C9 Si6 C10 105.68(17) . . ?
C9 Si6 C8 113.64(16) . . ?
C10 Si6 C8 114.72(15) . . ?
C9 Si6 C11 109.08(19) . . ?
C10 Si6 C11 104.06(18) . . ?
C8 Si6 C11 109.13(15) . . ?
C13 Si7 C14 108.36(16) . . ?
C13 Si7 C12 101.47(19) . . ?
C14 Si7 C12 106.58(18) . . ?
C13 Si7 C8 118.06(14) . . ?
C14 Si7 C8 106.13(15) . . ?
C12 Si7 C8 115.63(15) . . ?
C25 Si8 C32 111.70(13) . . ?
C25 Si8 C18 106.54(13) . . ?
C32 Si8 C18 111.89(13) . . ?
C25 Si8 Si2 113.92(10) . . ?
C32 Si8 Si2 110.50(10) . . ?
C18 Si8 Si2 101.84(10) . . ?
C19 Si9 C20 110.10(17) . . ?
C19 Si9 C21 107.47(17) . . ?
C20 Si9 C21 101.60(17) . . ?
C19 Si9 C18 111.94(15) . . ?
C20 Si9 C18 112.59(15) . . ?
C21 Si9 C18 112.58(15) . . ?
C22 Si10 C23 109.68(17) . . ?
C22 Si10 C24 104.46(16) . . ?
C23 Si10 C24 104.64(16) . . ?
C22 Si10 C18 106.94(15) . . ?
C23 Si10 C18 114.13(15) . . ?
C24 Si10 C18 116.50(14) . . ?
C27 Si11 C28 105.46(16) . . ?
C27 Si11 C26 108.40(17) . . ?
C28 Si11 C26 103.28(16) . . ?
C27 Si11 C25 107.99(15) . . ?
C28 Si11 C25 116.24(14) . . ?
C26 Si11 C25 114.87(15) . . ?
C29 Si12 C30 106.00(18) . . ?
C29 Si12 C31 103.09(16) . . ?
C30 Si12 C31 110.28(16) . . ?
C29 Si12 C25 114.23(15) . . ?
C30 Si12 C25 114.79(14) . . ?
C31 Si12 C25 107.82(14) . . ?
Si4 C1 Si3 119.46(16) . . ?
Si4 C1 Si5 110.97(15) . . ?
Si3 C1 Si5 121.31(15) . . ?
Si4 C1 H1 99.6 . . ?
Si3 C1 H1 99.6 . . ?
Si5 C1 H1 99.6 . . ?
Si4 C2 H2A 109.5 . . ?
Si4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si4 C3 H3A 109.5 . . ?
Si4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si4 C4 H4A 109.5 . . ?
Si4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si5 C5 H5A 109.5 . . ?
Si5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si5 C6 H6A 109.5 . . ?
Si5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si5 C7 H7A 109.5 . . ?
Si5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si6 C8 Si3 118.75(15) . . ?
Si6 C8 Si7 110.55(15) . . ?
Si3 C8 Si7 121.56(15) . . ?
Si6 C8 H8 100.1 . . ?
Si3 C8 H8 100.1 . . ?
Si7 C8 H8 100.1 . . ?
Si6 C9 H9A 109.5 . . ?
Si6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si6 C10 H10A 109.5 . . ?
Si6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si7 C12 H12A 109.5 . . ?
Si7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si7 C13 H13A 109.5 . . ?
Si7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si7 C14 H14A 109.5 . . ?
Si7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 109.3(3) . . ?
C16 C15 Si3 114.0(2) . . ?
C17 C15 Si3 114.1(2) . . ?
C16 C15 H15 106.3 . . ?
C17 C15 H15 106.3 . . ?
Si3 C15 H15 106.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si9 C18 Si10 111.25(15) . . ?
Si9 C18 Si8 118.69(15) . . ?
Si10 C18 Si8 118.98(15) . . ?
Si9 C18 H18 101.2 . . ?
Si10 C18 H18 101.2 . . ?
Si8 C18 H18 101.2 . . ?
Si9 C19 H19A 109.5 . . ?
Si9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si9 C20 H20A 109.5 . . ?
Si9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si9 C21 H21A 109.5 . . ?
Si9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si10 C22 H22A 109.5 . . ?
Si10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si10 C23 H23A 109.5 . . ?
Si10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si10 C24 H24A 109.5 . . ?
Si10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si12 C25 Si11 112.25(15) . . ?
Si12 C25 Si8 123.83(16) . . ?
Si11 C25 Si8 116.62(15) . . ?
Si12 C25 H25 99.0 . . ?
Si11 C25 H25 99.0 . . ?
Si8 C25 H25 99.0 . . ?
Si11 C26 H26A 109.5 . . ?
Si11 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si11 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si11 C27 H27A 109.5 . . ?
Si11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si11 C28 H28A 109.5 . . ?
Si11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si12 C29 H29A 109.5 . . ?
Si12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si12 C30 H30A 109.5 . . ?
Si12 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si12 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si12 C31 H31A 109.5 . . ?
Si12 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si12 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 109.0(3) . . ?
C34 C32 Si8 114.0(2) . . ?
C33 C32 Si8 114.8(2) . . ?
C34 C32 H32 106.1 . . ?
C33 C32 H32 106.1 . . ?
Si8 C32 H32 106.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C42 111.8(3) . . ?
C36 C35 B1 110.5(3) . . ?
C42 C35 B1 104.5(3) . . ?
C36 C35 H35 110.0 . . ?
C42 C35 H35 110.0 . . ?
B1 C35 H35 110.0 . . ?
C37 C36 C35 113.0(3) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 113.8(3) . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 112.5(3) . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 111.6(3) . . ?
C40 C39 B1 104.4(3) . . ?
C38 C39 B1 111.0(3) . . ?
C40 C39 H39 109.9 . . ?
C38 C39 H39 109.9 . . ?
B1 C39 H39 109.9 . . ?
C41 C40 C39 112.5(3) . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 112.7(3) . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C35 113.0(3) . . ?
C41 C42 H42A 109.0 . . ?
C35 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C35 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C48 119.4(3) . . ?
C44 C43 C49 124.1(5) . . ?
C48 C43 C49 116.4(5) . . ?
C43 C44 C45 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 118.5(3) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
C48 C47 C46 122.0(3) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C43 119.2(4) . . ?
C47 C48 H48 120.4 . . ?
C43 C48 H48 120.4 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C35 B1 C39 111.1(3) . . ?
C35 B1 Si1 126.9(2) . . ?
C39 B1 Si1 121.7(2) . . ?
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 B1 2.002(4) . ?
Si1 Si2 2.1838(12) . ?
Si1 Si3 2.3872(11) . ?
Si2 Si8 2.3733(11) . ?
Si2 H2 1.42(3) . ?
Si3 C15 1.900(3) . ?
Si3 C1 1.911(3) . ?
Si3 C8 1.914(3) . ?
Si4 C3 1.877(3) . ?
Si4 C4 1.880(4) . ?
Si4 C2 1.886(4) . ?
Si4 C1 1.909(3) . ?
Si5 C7 1.872(3) . ?
Si5 C6 1.873(4) . ?
Si5 C5 1.881(4) . ?
Si5 C1 1.916(3) . ?
Si6 C9 1.874(4) . ?
Si6 C10 1.876(4) . ?
Si6 C8 1.889(3) . ?
Si6 C11 1.893(4) . ?
Si7 C13 1.872(4) . ?
Si7 C14 1.875(3) . ?
Si7 C12 1.879(4) . ?
Si7 C8 1.921(3) . ?
Si8 C25 1.904(3) . ?
Si8 C32 1.905(3) . ?
Si8 C18 1.921(3) . ?
Si9 C19 1.866(3) . ?
Si9 C20 1.877(3) . ?
Si9 C21 1.878(3) . ?
Si9 C18 1.904(3) . ?
Si10 C22 1.879(3) . ?
Si10 C23 1.881(4) . ?
Si10 C24 1.881(3) . ?
Si10 C18 1.910(3) . ?
Si11 C27 1.863(3) . ?
Si11 C28 1.876(3) . ?
Si11 C26 1.882(4) . ?
Si11 C25 1.904(3) . ?
Si12 C29 1.870(4) . ?
Si12 C30 1.874(3) . ?
Si12 C31 1.881(3) . ?
Si12 C25 1.901(3) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.537(4) . ?
C15 C17 1.542(4) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.538(4) . ?
C32 C33 1.539(4) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.558(4) . ?
C35 C42 1.562(5) . ?
C35 B1 1.573(5) . ?
C35 H35 0.9800 . ?
C36 C37 1.533(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.517(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.562(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.552(5) . ?
C39 B1 1.577(5) . ?
C39 H39 0.9800 . ?
C40 C41 1.515(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.530(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.377(4) . ?
C43 C48 1.385(4) . ?
C43 C49 1.437(7) . ?
C44 C45 1.393(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
