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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/27/4062712.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_4062712
loop_
_publ_author_name
'Kajiwara, Takashi'
'Takeda, Nobuhiro'
'Sasamori, Takahiro'
'Tokitoh, Norihiro'
_publ_section_title
;
 Insertion of an Overcrowded Silylene into Hydro- and Haloboranes:
 A Novel Synthesis of Silylborane Derivatives and Their Properties
;
_journal_coden_ASTM              ORGND7
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4723
_journal_page_last               4734
_journal_paper_doi               10.1021/om049558w
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C42 H82 B Cl O2 Si7 '
_chemical_formula_sum            'C42 H82 B Cl O2 Si7'
_chemical_formula_weight         861.97
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.905(12)
_cell_angle_beta                 92.269(11)
_cell_angle_gamma                108.236(13)
_cell_formula_units_Z            2
_cell_length_a                   9.199(7)
_cell_length_b                   12.808(10)
_cell_length_c                   23.663(17)
_cell_measurement_temperature    103(2)
_cell_volume                     2595(3)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.103
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4062712
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.9116(2) 0.33040(16) 0.83451(8) 0.0284(5) Uani 1 1 d . . .
Cl1 Cl 1.1447(2) 0.35910(17) 0.85658(9) 0.0475(6) Uani 1 1 d . . .
B1 B 0.8267(10) 0.2003(7) 0.8745(3) 0.0310(19) Uani 1 1 d . . .
O1 O 0.6900(8) 0.1111(5) 0.8618(3) 0.069(2) Uani 1 1 d . . .
C1 C 0.6526(12) 0.0681(8) 0.9156(4) 0.064(3) Uani 1 1 d . . .
C2 C 0.8128(12) 0.0976(8) 0.9453(4) 0.065(3) Uani 1 1 d . . .
O2 O 0.8956(7) 0.2015(5) 0.9261(3) 0.0630(18) Uani 1 1 d . . .
C3 C 0.5532(13) 0.1306(9) 0.9456(5) 0.080(3) Uani 1 1 d . . .
H1 H 0.6109 0.2110 0.9550 0.120 Uiso 1 1 calc R . .
H2 H 0.5239 0.1034 0.9811 0.120 Uiso 1 1 calc R . .
H3 H 0.4603 0.1180 0.9200 0.120 Uiso 1 1 calc R . .
C4 C 0.5660(15) -0.0569(8) 0.8991(4) 0.094(4) Uani 1 1 d . . .
H4 H 0.4656 -0.0689 0.8787 0.141 Uiso 1 1 calc R . .
H5 H 0.5513 -0.0889 0.9340 0.141 Uiso 1 1 calc R . .
H6 H 0.6253 -0.0933 0.8739 0.141 Uiso 1 1 calc R . .
C5 C 0.8214(13) 0.1247(8) 1.0110(4) 0.072(3) Uani 1 1 d . . .
H7 H 0.9283 0.1444 1.0273 0.109 Uiso 1 1 calc R . .
H8 H 0.7575 0.0591 1.0250 0.109 Uiso 1 1 calc R . .
H9 H 0.7837 0.1879 1.0230 0.109 Uiso 1 1 calc R . .
C6 C 0.8999(14) 0.0169(8) 0.9249(5) 0.081(3) Uani 1 1 d . . .
H10 H 0.8895 -0.0007 0.8827 0.121 Uiso 1 1 calc R . .
H11 H 0.8573 -0.0522 0.9397 0.121 Uiso 1 1 calc R . .
H12 H 1.0089 0.0517 0.9392 0.121 Uiso 1 1 calc R . .
C7 C 0.8338(8) 0.4377(5) 0.8768(3) 0.0283(16) Uani 1 1 d . . .
C8 C 0.6780(9) 0.4158(6) 0.8687(3) 0.0348(18) Uani 1 1 d . . .
C9 C 0.6039(9) 0.4822(6) 0.9016(3) 0.042(2) Uani 1 1 d . . .
H13 H 0.4956 0.4642 0.8949 0.051 Uiso 1 1 calc R . .
C10 C 0.6857(10) 0.5735(6) 0.9438(4) 0.046(2) Uani 1 1 d . . .
C11 C 0.8410(10) 0.5958(7) 0.9531(3) 0.045(2) Uani 1 1 d . . .
H14 H 0.8982 0.6584 0.9819 0.054 Uiso 1 1 calc R . .
C12 C 0.9199(9) 0.5305(7) 0.9220(3) 0.0413(19) Uani 1 1 d . . .
C13 C 0.5791(8) 0.3203(6) 0.8229(3) 0.0371(18) Uani 1 1 d . . .
H15 H 0.6062 0.3352 0.7848 0.056 Uiso 1 1 calc R . .
H16 H 0.4706 0.3131 0.8260 0.056 Uiso 1 1 calc R . .
H17 H 0.5960 0.2506 0.8282 0.056 Uiso 1 1 calc R . .
C14 C 0.6042(11) 0.6481(7) 0.9780(4) 0.059(3) Uani 1 1 d . . .
H18 H 0.6535 0.6748 1.0176 0.089 Uiso 1 1 calc R . .
H19 H 0.4958 0.6047 0.9785 0.089 Uiso 1 1 calc R . .
H20 H 0.6114 0.7124 0.9598 0.089 Uiso 1 1 calc R . .
C15 C 1.0907(9) 0.5610(6) 0.9403(3) 0.044(2) Uani 1 1 d . . .
H21 H 1.1202 0.6216 0.9743 0.066 Uiso 1 1 calc R . .
H22 H 1.1498 0.5858 0.9087 0.066 Uiso 1 1 calc R . .
H23 H 1.1121 0.4953 0.9496 0.066 Uiso 1 1 calc R . .
C16 C 0.8910(7) 0.3245(5) 0.7537(3) 0.0195(14) Uani 1 1 d . . .
C17 C 0.8043(7) 0.2273(5) 0.7124(3) 0.0227(15) Uani 1 1 d . . .
C18 C 0.7978(7) 0.2298(5) 0.6540(3) 0.0223(14) Uani 1 1 d . . .
H24 H 0.7387 0.1638 0.6277 0.027 Uiso 1 1 calc R . .
C19 C 0.8746(7) 0.3252(5) 0.6321(3) 0.0246(15) Uani 1 1 d . . .
C20 C 0.9606(7) 0.4197(5) 0.6731(3) 0.0240(15) Uani 1 1 d . . .
H25 H 1.0159 0.4856 0.6599 0.029 Uiso 1 1 calc R . .
C21 C 0.9689(7) 0.4218(5) 0.7320(3) 0.0224(14) Uani 1 1 d . . .
C22 C 0.7185(7) 0.1152(5) 0.7284(3) 0.0216(14) Uani 1 1 d . . .
H26 H 0.7167 0.1337 0.7711 0.026 Uiso 1 1 calc R . .
Si2 Si 0.5089(2) 0.05229(16) 0.69979(9) 0.0317(5) Uani 1 1 d . . .
Si3 Si 0.8363(2) 0.01794(17) 0.71829(10) 0.0367(5) Uani 1 1 d . . .
C23 C 0.4211(8) 0.1581(6) 0.6856(3) 0.0392(19) Uani 1 1 d . . .
H27 H 0.4876 0.2081 0.6632 0.059 Uiso 1 1 calc R . .
H28 H 0.4091 0.2020 0.7222 0.059 Uiso 1 1 calc R . .
H29 H 0.3200 0.1203 0.6637 0.059 Uiso 1 1 calc R . .
C24 C 0.4032(8) -0.0207(6) 0.7551(3) 0.0375(18) Uani 1 1 d . . .
H30 H 0.4083 0.0345 0.7901 0.056 Uiso 1 1 calc R . .
H31 H 0.4503 -0.0753 0.7644 0.056 Uiso 1 1 calc R . .
H32 H 0.2954 -0.0594 0.7400 0.056 Uiso 1 1 calc R . .
C25 C 0.4737(10) -0.0559(7) 0.6327(4) 0.048(2) Uani 1 1 d . . .
H33 H 0.3656 -0.0786 0.6173 0.072 Uiso 1 1 calc R . .
H34 H 0.4974 -0.1213 0.6414 0.072 Uiso 1 1 calc R . .
H35 H 0.5396 -0.0249 0.6040 0.072 Uiso 1 1 calc R . .
C26 C 1.0288(9) 0.0875(7) 0.7607(4) 0.053(2) Uani 1 1 d . . .
H36 H 1.0150 0.1065 0.8016 0.080 Uiso 1 1 calc R . .
H37 H 1.0828 0.1560 0.7469 0.080 Uiso 1 1 calc R . .
H38 H 1.0894 0.0364 0.7557 0.080 Uiso 1 1 calc R . .
C27 C 0.7368(9) -0.1112(6) 0.7457(4) 0.042(2) Uani 1 1 d . . .
H39 H 0.6437 -0.1552 0.7199 0.063 Uiso 1 1 calc R . .
H40 H 0.7086 -0.0905 0.7845 0.063 Uiso 1 1 calc R . .
H41 H 0.8056 -0.1559 0.7469 0.063 Uiso 1 1 calc R . .
C28 C 0.8765(11) -0.0218(7) 0.6423(4) 0.056(2) Uani 1 1 d . . .
H42 H 0.9354 -0.0739 0.6405 0.084 Uiso 1 1 calc R . .
H43 H 0.9360 0.0456 0.6288 0.084 Uiso 1 1 calc R . .
H44 H 0.7791 -0.0578 0.6178 0.084 Uiso 1 1 calc R . .
C29 C 0.8678(8) 0.3285(5) 0.5687(3) 0.0287(16) Uani 1 1 d . . .
H45 H 0.9353 0.4063 0.5678 0.034 Uiso 1 1 calc R . .
Si4 Si 0.6733(2) 0.32597(17) 0.53873(9) 0.0354(5) Uani 1 1 d . . .
Si5 Si 0.9700(3) 0.23792(18) 0.52698(9) 0.0372(5) Uani 1 1 d . . .
C30 C 0.6141(9) 0.4307(7) 0.5888(4) 0.048(2) Uani 1 1 d . . .
H46 H 0.5154 0.4336 0.5732 0.072 Uiso 1 1 calc R . .
H47 H 0.6922 0.5047 0.5929 0.072 Uiso 1 1 calc R . .
H48 H 0.6033 0.4091 0.6265 0.072 Uiso 1 1 calc R . .
C31 C 0.5237(8) 0.1867(6) 0.5291(3) 0.042(2) Uani 1 1 d . . .
H49 H 0.5090 0.1642 0.5666 0.063 Uiso 1 1 calc R . .
H50 H 0.5562 0.1315 0.5032 0.063 Uiso 1 1 calc R . .
H51 H 0.4268 0.1905 0.5123 0.063 Uiso 1 1 calc R . .
C32 C 0.6902(11) 0.3673(7) 0.4662(4) 0.057(2) Uani 1 1 d . . .
H52 H 0.7102 0.3083 0.4385 0.086 Uiso 1 1 calc R . .
H53 H 0.7751 0.4376 0.4693 0.086 Uiso 1 1 calc R . .
H54 H 0.5940 0.3774 0.4531 0.086 Uiso 1 1 calc R . .
C33 C 1.0379(12) 0.2952(8) 0.4614(4) 0.068(3) Uani 1 1 d . . .
H55 H 1.1041 0.2555 0.4429 0.101 Uiso 1 1 calc R . .
H56 H 1.0960 0.3753 0.4728 0.101 Uiso 1 1 calc R . .
H57 H 0.9489 0.2848 0.4343 0.101 Uiso 1 1 calc R . .
C34 C 1.1410(9) 0.2431(8) 0.5749(4) 0.062(3) Uani 1 1 d . . .
H58 H 1.1067 0.2186 0.6105 0.093 Uiso 1 1 calc R . .
H59 H 1.2126 0.3200 0.5841 0.093 Uiso 1 1 calc R . .
H60 H 1.1929 0.1934 0.5549 0.093 Uiso 1 1 calc R . .
C35 C 0.8487(9) 0.0907(6) 0.5015(3) 0.0399(19) Uani 1 1 d . . .
H61 H 0.7643 0.0875 0.4740 0.060 Uiso 1 1 calc R . .
H62 H 0.8065 0.0586 0.5344 0.060 Uiso 1 1 calc R . .
H63 H 0.9110 0.0479 0.4827 0.060 Uiso 1 1 calc R . .
C36 C 1.0681(7) 0.5319(5) 0.7693(3) 0.0237(15) Uani 1 1 d . . .
H64 H 1.0612 0.5201 0.8100 0.028 Uiso 1 1 calc R . .
Si6 Si 0.9841(2) 0.64892(15) 0.76483(8) 0.0270(5) Uani 1 1 d . . .
Si7 Si 1.2795(2) 0.56023(16) 0.75669(9) 0.0290(5) Uani 1 1 d . . .
C37 C 1.0789(10) 0.7685(6) 0.8250(3) 0.046(2) Uani 1 1 d . . .
H65 H 1.1852 0.8050 0.8176 0.069 Uiso 1 1 calc R . .
H66 H 1.0788 0.7410 0.8612 0.069 Uiso 1 1 calc R . .
H67 H 1.0228 0.8225 0.8280 0.069 Uiso 1 1 calc R . .
C38 C 1.0046(9) 0.7030(6) 0.6966(3) 0.0392(19) Uani 1 1 d . . .
H68 H 0.9296 0.6495 0.6661 0.059 Uiso 1 1 calc R . .
H69 H 1.1089 0.7128 0.6855 0.059 Uiso 1 1 calc R . .
H70 H 0.9862 0.7752 0.7022 0.059 Uiso 1 1 calc R . .
C39 C 0.7750(8) 0.5967(6) 0.7717(4) 0.045(2) Uani 1 1 d . . .
H71 H 0.7277 0.6513 0.7626 0.067 Uiso 1 1 calc R . .
H72 H 0.7585 0.5861 0.8113 0.067 Uiso 1 1 calc R . .
H73 H 0.7281 0.5250 0.7449 0.067 Uiso 1 1 calc R . .
C40 C 1.3973(8) 0.6421(6) 0.8253(3) 0.041(2) Uani 1 1 d . . .
H74 H 1.3757 0.5970 0.8553 0.062 Uiso 1 1 calc R . .
H75 H 1.3716 0.7108 0.8372 0.062 Uiso 1 1 calc R . .
H76 H 1.5067 0.6616 0.8194 0.062 Uiso 1 1 calc R . .
C41 C 1.3455(8) 0.6412(6) 0.6994(3) 0.0391(19) Uani 1 1 d . . .
H77 H 1.4501 0.6423 0.6921 0.059 Uiso 1 1 calc R . .
H78 H 1.3450 0.7181 0.7117 0.059 Uiso 1 1 calc R . .
H79 H 1.2764 0.6059 0.6639 0.059 Uiso 1 1 calc R . .
C42 C 1.3206(8) 0.4279(6) 0.7341(4) 0.0393(19) Uani 1 1 d . . .
H80 H 1.2850 0.3981 0.6932 0.059 Uiso 1 1 calc R . .
H81 H 1.2669 0.3735 0.7571 0.059 Uiso 1 1 calc R . .
H82 H 1.4316 0.4420 0.7402 0.059 Uiso 1 1 calc R . .
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 C7 1.899(7) . ?
Si1 C16 1.899(7) . ?
Si1 B1 2.018(9) . ?
Si1 Cl1 2.087(3) . ?
B1 O2 1.349(9) . ?
B1 O1 1.389(10) . ?
O1 C1 1.483(10) . ?
C1 C2 1.513(14) . ?
C1 C3 1.515(14) . ?
C1 C4 1.520(12) . ?
C2 O2 1.469(10) . ?
C2 C6 1.523(14) . ?
C2 C5 1.527(12) . ?
C7 C8 1.370(10) . ?
C7 C12 1.445(10) . ?
C8 C9 1.405(10) . ?
C8 C13 1.505(10) . ?
C9 C10 1.384(11) . ?
C10 C11 1.367(11) . ?
C10 C14 1.537(11) . ?
C11 C12 1.407(11) . ?
C12 C15 1.520(11) . ?
C16 C21 1.422(9) . ?
C16 C17 1.428(9) . ?
C17 C18 1.386(9) . ?
C17 C22 1.527(8) . ?
C18 C19 1.404(9) . ?
C19 C20 1.403(9) . ?
C19 C29 1.506(9) . ?
C20 C21 1.389(9) . ?
C21 C36 1.518(9) . ?
C22 Si3 1.883(6) . ?
C22 Si2 1.887(6) . ?
Si2 C23 1.851(7) . ?
Si2 C25 1.862(8) . ?
Si2 C24 1.868(8) . ?
Si3 C27 1.860(8) . ?
Si3 C28 1.867(9) . ?
Si3 C26 1.871(9) . ?
C29 Si4 1.887(7) . ?
C29 Si5 1.889(7) . ?
Si4 C31 1.851(8) . ?
Si4 C30 1.861(8) . ?
Si4 C32 1.878(8) . ?
Si5 C35 1.844(8) . ?
Si5 C33 1.875(10) . ?
Si5 C34 1.879(9) . ?
C36 Si6 1.905(7) . ?
C36 Si7 1.909(7) . ?
Si6 C39 1.853(7) . ?
Si6 C37 1.857(8) . ?
Si6 C38 1.858(8) . ?
Si7 C42 1.845(7) . ?
Si7 C41 1.854(8) . ?
Si7 C40 1.863(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153522
