#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:30:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178568 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/77/4067771.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_4067771
loop_
_publ_author_name
'Kawakami, Yoshiteru'
'Sakuma, Yoshinobu'
'Wakuda, Takashi'
'Nakai, Tatsuya'
'Shirasaka, Masayoshi'
'Kabe, Yoshio'
_publ_section_title
;
 Hydrogen-Bonding 3D Networks by Polyhedral Organosilanols: Selective
 Inclusion of Hydrocarbons in Open Frameworks
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3281
_journal_paper_doi               10.1021/om901120m
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C112 H168 O20 Si16, C108 H108'
_chemical_formula_sum            'C220 H276 O20 Si16'
_chemical_formula_weight         3689.85
_chemical_name_common
Octakis(4-diisopropylhydroxysilylstyryl)octasilsesquioxane
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 124.05(0)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.911(3)
_cell_length_b                   30.535(3)
_cell_length_c                   18.608(3)
_cell_measurement_reflns_used    18931
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.2080
_cell_volume                     10786(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12450
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         12450
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1464P)²+11.8936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2628
_reflns_number_gt                11373
_reflns_number_total             12450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901120m_si_001.cif
_cod_data_source_block           Si8O12(CH=CHC6H4Si(i-Pr)2OH)8_18C6H6
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4067771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C1 C 0.53685(14) 0.08254(9) 0.22343(16) 0.0323(5) Uani 1 1 d .
C2 C 0.60001(15) 0.09419(9) 0.29065(17) 0.0328(5) Uani 1 1 d .
C3 C 0.61673(13) 0.11678(9) 0.36984(16) 0.0305(5) Uani 1 1 d .
C4 C 0.68525(14) 0.13102(9) 0.43056(17) 0.0343(6) Uani 1 1 d .
C5 C 0.70123(14) 0.15420(9) 0.50375(17) 0.0337(6) Uani 1 1 d .
C6 C 0.64992(13) 0.16445(8) 0.51924(15) 0.0292(5) Uani 1 1 d .
C7 C 0.58166(15) 0.14904(11) 0.45866(18) 0.0380(6) Uani 1 1 d .
C8 C 0.56570(15) 0.12580(10) 0.38618(18) 0.0379(6) Uani 1 1 d .
C9 C 0.7637(2) 0.25742(15) 0.7403(3) 0.0631(10) Uani 1 1 d .
C10 C 0.74296(15) 0.23505(10) 0.65513(19) 0.0385(6) Uani 1 1 d .
C11 C 0.7734(2) 0.23062(13) 0.4127(3) 0.0509(8) Uani 1 1 d .
C12 C 0.6232(2) 0.12614(14) 0.6735(3) 0.0542(8) Uani 1 1 d .
C13 C 0.68223(16) 0.15910(10) 0.70379(18) 0.0390(6) Uani 1 1 d .
C14 C 0.7528(2) 0.13577(15) 0.7430(3) 0.0585(9) Uani 1 1 d .
C15 C 0.69220(14) 0.08420(9) 0.09594(18) 0.0333(5) Uani 1 1 d .
C16 C 0.73099(15) 0.10060(10) 0.17509(18) 0.0377(6) Uani 1 1 d .
C17 C 0.79634(14) 0.12661(10) 0.21249(19) 0.0385(6) Uani 1 1 d .
C18 C 0.84017(17) 0.13298(13) 0.3018(2) 0.0508(8) Uani 1 1 d .
C19 C 0.90157(18) 0.15717(14) 0.3371(2) 0.0564(10) Uani 1 1 d .
C20 C 0.92207(15) 0.17588(11) 0.2868(2) 0.0451(7) Uani 1 1 d .
C21 C 0.87772(18) 0.16915(13) 0.1980(2) 0.0521(8) Uani 1 1 d .
C22 C 0.81579(18) 0.14531(12) 0.1612(2) 0.0503(8) Uani 1 1 d .
C23 C 0.9098(3) 0.1374(2) 0.5570(4) 0.0793(14) Uani 1 1 d .
C24 C 0.91650(18) 0.17073(14) 0.6211(3) 0.0607(10) Uani 1 1 d .
C25 C 0.9190(2) 0.14832(17) 0.6966(3) 0.0783(14) Uani 1 1 d .
H25A H 0.9231 0.1701 0.7364 0.118 Uiso 1 1 calc R
H25B H 0.9589 0.1290 0.7261 0.118 Uiso 1 1 calc R
H25C H 0.8766 0.1318 0.6745 0.118 Uiso 1 1 calc R
C26 C 0.5556(3) 0.2180(2) 0.7661(6) 0.0956(19) Uani 1 1 d .
C27 C 0.4997(2) 0.25200(14) 0.7422(3) 0.0659(11) Uani 1 1 d .
C28 C 0.9284(3) 0.26999(18) 0.7083(4) 0.0800(15) Uani 1 1 d .
C29 C 0.8626(7) 0.0000 0.3728(8) 0.144(5) Uani 1 2 d S
H29 H 0.8991 0.0000 0.3646 0.173 Uiso 1 2 calc SR
C30 C 0.7944(6) 0.0000 0.3039(6) 0.113(3) Uani 1 2 d S
H30 H 0.7845 0.0000 0.2481 0.135 Uiso 1 2 calc SR
C31 C 0.7399(5) 0.0000 0.3146(5) 0.094(2) Uani 1 2 d S
H31 H 0.6933 0.0000 0.2671 0.113 Uiso 1 2 calc SR
C32 C 0.7560(7) 0.0000 0.3945(8) 0.139(4) Uani 1 2 d S
H32 H 0.7193 0.0000 0.4024 0.167 Uiso 1 2 calc SR
C33 C 0.8229(7) 0.0000 0.4658(7) 0.191(8) Uani 1 2 d S
H33 H 0.8328 0.0000 0.5216 0.229 Uiso 1 2 calc SR
C34 C 0.8760(8) 0.0000 0.4508(9) 0.212(9) Uani 1 2 d S
H34 H 0.9227 0.0000 0.4981 0.254 Uiso 1 2 calc SR
C35 C 0.8265(14) 0.1795(10) 0.9724(9) 0.346(12) Uani 1 1 d DU
H35 H 0.8591 0.2011 0.9831 0.415 Uiso 1 1 calc R
C36 C 0.7617(16) 0.1928(8) 0.9464(10) 0.358(13) Uani 1 1 d DU
H36 H 0.7508 0.2224 0.9430 0.430 Uiso 1 1 calc R
C37 C 0.7106(12) 0.1599(11) 0.9243(8) 0.389(15) Uani 1 1 d DU
H37 H 0.6657 0.1673 0.9093 0.466 Uiso 1 1 calc R
C38 C 0.7295(13) 0.1154(9) 0.9258(9) 0.324(11) Uani 1 1 d DU
H38 H 0.6950 0.0939 0.9033 0.388 Uiso 1 1 calc R
C39 C 0.7998(16) 0.1037(10) 0.9607(15) 0.443(17) Uani 1 1 d DU
H39 H 0.8132 0.0744 0.9677 0.532 Uiso 1 1 calc R
C40 C 0.8490(13) 0.1368(12) 0.9846(12) 0.405(15) Uani 1 1 d DU
H40 H 0.8961 0.1303 1.0084 0.486 Uiso 1 1 calc R
C41 C 0.8739(3) 0.02255(19) 0.1745(4) 0.0933(16) Uani 1 1 d .
H41 H 0.8325 0.0376 0.1361 0.112 Uiso 1 1 calc R
C42 C 0.9341(3) 0.04522(19) 0.2304(5) 0.111(2) Uani 1 1 d .
H42 H 0.9340 0.0757 0.2293 0.133 Uiso 1 1 calc R
C43 C 0.9944(4) 0.0230(2) 0.2879(5) 0.126(3) Uani 1 1 d .
H43 H 1.0355 0.0383 0.3270 0.151 Uiso 1 1 calc R
C44 C 0.7109(10) 0.0210(5) 0.5588(12) 0.225(7) Uani 1 1 d .
H44 H 0.6707 0.0364 0.5178 0.270 Uiso 1 1 calc R
C45 C 0.7701(12) 0.0426(3) 0.6190(12) 0.181(7) Uani 1 1 d .
H45 H 0.7715 0.0728 0.6142 0.217 Uiso 1 1 calc R
C46 C 0.8276(10) 0.0220(5) 0.6863(11) 0.215(7) Uani 1 1 d .
H46 H 0.8655 0.0378 0.7307 0.258 Uiso 1 1 calc R
C47 C 0.9333(10) 0.3192(4) 0.9701(9) 0.228(8) Uani 1 1 d .
H47 H 0.8871 0.3141 0.9526 0.273 Uiso 1 1 calc R
C48 C 1.0157(9) 0.3246(4) 0.9442(9) 0.197(5) Uani 1 1 d .
H48 H 1.0271 0.3308 0.9046 0.237 Uiso 1 1 calc R
C49 C 0.9469(7) 0.3208(4) 0.9182(7) 0.183(5) Uani 1 1 d .
H49 H 0.9111 0.3196 0.8595 0.219 Uiso 1 1 calc R
C52 C 1.0352(12) 0.1828(6) 1.0784(11) 0.361(12) Uani 1 1 d DU
H50 H 1.0592 0.1980 1.1306 0.433 Uiso 1 1 calc R
C51 C 1.0351(12) 0.1379(6) 1.0800(10) 0.316(9) Uani 1 1 d DU
H51 H 1.0574 0.1226 1.1322 0.379 Uiso 1 1 calc R
C50 C 1.0000 0.1158(9) 1.0000 0.357(14) Uani 1 2 d SDU
H52 H 1.0000 0.0853 1.0000 0.428 Uiso 1 2 calc SR
C53 C 1.0000 0.2064(9) 1.0000 0.43(2) Uani 1 2 d SDU
H53 H 1.0000 0.2368 1.0000 0.517 Uiso 1 2 calc SR
C54 C 0.6563(16) 0.0000 0.7483(10) 0.188(10) Uani 1 2 d S
H54 H 0.6344 0.0000 0.6885 0.226 Uiso 1 2 calc SR
C55 C 0.6183(8) 0.0000 0.7850(10) 0.147(5) Uani 1 2 d S
H55 H 0.5694 0.0000 0.7482 0.177 Uiso 1 2 calc SR
C56 C 0.6467(9) 0.0000 0.8680(10) 0.169(6) Uani 1 2 d S
H56 H 0.6179 0.0000 0.8886 0.203 Uiso 1 2 calc SR
C57 C 0.7105(11) 0.0000 0.9193(15) 0.290(16) Uani 1 2 d S
H57 H 0.7305 0.0000 0.9788 0.348 Uiso 1 2 calc SR
C58 C 0.7541(15) 0.0000 0.887(4) 0.47(4) Uani 1 2 d S
H58 H 0.8029 0.0000 0.9247 0.563 Uiso 1 2 calc SR
C59 C 0.725(2) 0.0000 0.802(3) 0.30(2) Uani 1 2 d S
H59 H 0.7528 0.0000 0.7804 0.357 Uiso 1 2 calc SR
C60 C 0.9446(13) 0.0000 1.0108(19) 0.295(12) Uani 1 2 d SDU
H60 H 0.9077 0.0000 1.0182 0.355 Uiso 1 2 calc SR
C61 C 1.0122(15) 0.0000 1.0803(16) 0.303(12) Uani 1 2 d SDU
H61 H 1.0201 0.0000 1.1351 0.364 Uiso 1 2 calc SR
C62 C 1.0696(15) 0.0000 1.076(2) 0.343(14) Uani 1 2 d SDU
H62 H 1.1153 0.0000 1.1253 0.412 Uiso 1 2 calc SR
C63 C 0.5212(14) 0.0229(5) 0.4765(19) 0.293(13) Uani 1 1 d .
C64 C 0.5127(8) 0.0457(4) 0.4823(9) 0.093(5) Uani 0.50 1 d P
C65 C 0.5566(19) 0.0227(7) 0.453(3) 0.176(11) Uani 0.50 1 d P
O1 O 0.58576(9) 0.05877(6) 0.11868(11) 0.0314(4) Uani 1 1 d .
O2 O 0.44738(9) 0.06593(6) 0.04261(11) 0.0312(4) Uani 1 1 d .
O3 O 0.51632(14) 0.0000 0.14614(16) 0.0329(6) Uani 1 2 d S
O4 O 0.62934(13) 0.0000 0.05518(16) 0.0307(5) Uani 1 2 d S
O5 O 0.59385(10) 0.22523(7) 0.58078(13) 0.0372(4) Uani 1 1 d D
O6 O 0.48350(12) 0.26517(10) 0.57950(19) 0.063 Uani 1 1 d D
Si1 Si 0.52133(3) 0.05146(2) 0.13009(4) 0.02631(18) Uani 1 1 d .
Si2 Si 0.61298(3) 0.05151(2) 0.05590(4) 0.02602(18) Uani 1 1 d .
Si3 Si 0.66663(4) 0.19686(2) 0.61516(4) 0.02916(19) Uani 1 1 d .
Si4 Si 0.49422(4) 0.29218(3) 0.66315(7) 0.0516(3) Uani 1 1 d .
H1 H 0.495(2) 0.0904(12) 0.222(2) 0.050 Uiso 1 1 d .
H2 H 0.639(2) 0.0870(13) 0.293(2) 0.050 Uiso 1 1 d .
H3 H 0.721(2) 0.1240(12) 0.416(2) 0.050 Uiso 1 1 d .
H4 H 0.749(2) 0.1663(12) 0.542(2) 0.050 Uiso 1 1 d .
H5 H 0.5430(19) 0.1591(12) 0.461(2) 0.050 Uiso 1 1 d .
H6 H 0.518(2) 0.1109(12) 0.348(2) 0.050 Uiso 1 1 d .
H7 H 0.6867(19) 0.1767(12) 0.749(2) 0.050 Uiso 1 1 d .
H8 H 0.798(2) 0.1584(13) 0.778(2) 0.050 Uiso 1 1 d .
H9 H 0.754(2) 0.1229(13) 0.699(3) 0.050 Uiso 1 1 d .
H10 H 0.760(2) 0.1158(13) 0.782(3) 0.050 Uiso 1 1 d .
H11 H 0.621(2) 0.1048(13) 0.638(3) 0.050 Uiso 1 1 d .
H12 H 0.6297(19) 0.1081(13) 0.724(3) 0.050 Uiso 1 1 d .
H13 H 0.578(2) 0.1402(13) 0.644(3) 0.050 Uiso 1 1 d .
H14 H 0.784(2) 0.2144(12) 0.668(2) 0.050 Uiso 1 1 d .
H15 H 0.736(2) 0.2132(13) 0.394(2) 0.050 Uiso 1 1 d .
H16 H 0.812(2) 0.2131(13) 0.430(2) 0.050 Uiso 1 1 d .
H17 H 0.787(2) 0.2438(13) 0.462(3) 0.050 Uiso 1 1 d .
H18 H 0.812(2) 0.2769(13) 0.767(2) 0.050 Uiso 1 1 d .
H19 H 0.721(2) 0.2745(13) 0.731(2) 0.050 Uiso 1 1 d .
H20 H 0.783(2) 0.2348(13) 0.785(3) 0.050 Uiso 1 1 d .
H21 H 0.580(2) 0.2373(12) 0.5394(15) 0.050 Uiso 1 1 d D
H22 H 0.704(2) 0.0888(13) 0.060(3) 0.050 Uiso 1 1 d .
H23 H 0.7174(19) 0.0923(12) 0.213(2) 0.050 Uiso 1 1 d .
H24 H 0.8253(19) 0.1181(12) 0.338(2) 0.050 Uiso 1 1 d .
H25 H 0.924(2) 0.1602(13) 0.392(3) 0.050 Uiso 1 1 d .
H26 H 0.891(2) 0.1787(13) 0.164(2) 0.050 Uiso 1 1 d .
H27 H 0.783(2) 0.1458(12) 0.099(3) 0.050 Uiso 1 1 d .
H28 H 0.514(2) 0.2622(14) 0.788(3) 0.050 Uiso 1 1 d .
H63 H 0.608(2) 0.2281(12) 0.805(2) 0.050 Uiso 1 1 d .
H64 H 0.552(2) 0.1959(14) 0.801(3) 0.050 Uiso 1 1 d .
H65 H 0.545(2) 0.2037(14) 0.724(3) 0.050 Uiso 1 1 d .
H66 H 0.5160(16) 0.2529(14) 0.593(3) 0.073(13) Uiso 1 1 d D
H67 H 0.927(2) 0.2895(13) 0.750(3) 0.050 Uiso 1 1 d .
H68 H 0.893(2) 0.2472(13) 0.699(2) 0.050 Uiso 1 1 d .
H69 H 0.914(2) 0.2827(13) 0.651(3) 0.050 Uiso 1 1 d .
H70 H 0.872(2) 0.1904(13) 0.589(2) 0.050 Uiso 1 1 d .
H71 H 0.949(2) 0.1174(13) 0.580(3) 0.050 Uiso 1 1 d .
H72 H 0.905(2) 0.1532(13) 0.515(3) 0.050 Uiso 1 1 d .
H73 H 0.869(2) 0.1199(13) 0.537(2) 0.050 Uiso 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'
O O 0.0106 0.0060 '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
C2 C1 Si1 124.3(2) . .
C1 C2 C3 127.3(3) . .
C8 C3 C4 117.7(2) . .
C8 C3 C2 122.2(2) . .
C4 C3 C2 120.1(2) . .
C5 C4 C3 120.8(2) . .
C4 C5 C6 121.8(2) . .
C5 C6 C7 116.7(2) . .
C5 C6 Si3 124.52(19) . .
C7 C6 Si3 118.81(19) . .
C8 C7 C6 121.6(3) . .
C7 C8 C3 121.4(3) . .
C11 C10 C9 109.9(3) 7_656 .
C11 C10 Si3 111.0(2) 7_656 .
C9 C10 Si3 111.5(2) . .
C12 C13 C14 110.7(3) . .
C12 C13 Si3 112.9(2) . .
C14 C13 Si3 109.6(2) . .
C16 C15 Si2 123.9(2) . .
C15 C16 C17 126.9(3) . .
C22 C17 C18 118.1(3) . .
C22 C17 C16 122.0(3) . .
C18 C17 C16 120.0(3) . .
C19 C18 C17 120.1(3) . .
C20 C19 C18 122.6(3) . .
C19 C20 C21 116.4(3) . .
C19 C20 Si4 121.4(2) . 7_656
C21 C20 Si4 122.2(3) . 7_656
C22 C21 C20 122.0(3) . .
C17 C22 C21 120.8(3) . .
C23 C24 C25 110.9(4) . .
C23 C24 Si4 113.1(3) . 8
C25 C24 Si4 110.3(3) . 8
C26 C27 C28 110.6(4) . 8_455
C26 C27 Si4 110.8(4) . .
C28 C27 Si4 112.2(4) 8_455 .
C34 C29 C30 118.6(12) . .
C29 C30 C31 121.6(10) . .
C32 C31 C30 117.5(10) . .
C31 C32 C33 123.6(13) . .
C32 C33 C34 116.1(11) . .
C29 C34 C33 122.5(13) . .
C36 C35 C40 126(2) . .
C35 C36 C37 117(2) . .
C36 C37 C38 119(2) . .
C39 C38 C37 120.8(19) . .
C40 C39 C38 118(2) . .
C35 C40 C39 119(2) . .
C42 C41 C41 120.6(3) . 6
C41 C42 C43 119.6(6) . .
C42 C43 C43 119.8(4) . 6
C44 C44 C45 119.2(10) 6 .
C44 C45 C46 122.9(13) . .
C46 C46 C45 117.5(9) 6 .
C49 C47 C48 120.7(19) . 2_757
C47 C48 C49 117.8(14) 2_757 .
C47 C49 C48 119.9(13) . .
C51 C52 C53 121.9(19) . .
C52 C51 C50 117.6(17) . .
C51 C50 C51 123(2) . 2_757
C52 C53 C52 118(2) 2_757 .
C59 C54 C55 116.3(17) . .
C56 C55 C54 123.8(16) . .
C57 C56 C55 121.0(17) . .
C56 C57 C58 119(3) . .
C59 C58 C57 120(3) . .
C54 C59 C58 120(2) . .
C61 C60 C62 119(3) . 5_757
C60 C61 C62 125(3) . .
C61 C62 C60 116(3) . 5_757
C64 C63 C65 112(3) . .
C64 C63 C63 159(2) . 6
C65 C63 C63 89.7(17) . 6
C64 C63 C64 42(2) . 2_656
C65 C63 C64 152(2) . 2_656
C63 C63 C64 117.0(7) 6 2_656
C64 C63 C63 69(2) . 2_656
C65 C63 C63 172(5) . 2_656
C63 C63 C63 90.000(8) 6 2_656
C64 C63 C63 27.1(7) 2_656 2_656
C64 C63 C65 163(3) . 6
C65 C63 C65 51.2(19) . 6
C63 C63 C65 38.6(7) 6 6
C64 C63 C65 154.7(14) 2_656 6
C63 C63 C65 128.2(9) 2_656 6
C63 C64 C64 111(2) . 2_656
C63 C64 C63 84(3) . 2_656
C64 C64 C63 27.1(7) 2_656 2_656
C63 C64 C65 42(2) . .
C64 C64 C65 151.1(14) 2_656 .
C63 C64 C65 125.4(12) 2_656 .
C63 C65 C65 90.3(17) . 6
C63 C65 C64 26.6(12) . .
C65 C65 C64 116.9(10) 6 .
C63 C65 C63 51.7(19) . 6
C65 C65 C63 38.6(7) 6 6
C64 C65 C63 78.3(12) . 6
Si2 O1 Si1 145.42(12) . .
Si1 O2 Si2 144.28(13) . 2_655
Si1 O3 Si1 153.15(19) 6 .
Si2 O4 Si2 152.66(18) 6 .
O3 Si1 O1 108.81(12) . .
O3 Si1 O2 107.95(12) . .
O1 Si1 O2 110.35(10) . .
O3 Si1 C1 108.96(13) . .
O1 Si1 C1 110.22(11) . .
O2 Si1 C1 110.49(11) . .
O1 Si2 O4 108.88(12) . .
O1 Si2 O2 110.47(10) . 2_655
O4 Si2 O2 108.02(12) . 2_655
O1 Si2 C15 109.11(12) . .
O4 Si2 C15 110.65(13) . .
O2 Si2 C15 109.69(11) 2_655 .
O5 Si3 C10 109.96(13) . .
O5 Si3 C13 108.43(12) . .
C10 Si3 C13 110.94(13) . .
O5 Si3 C6 106.39(11) . .
C10 Si3 C6 110.63(12) . .
C13 Si3 C6 110.37(13) . .
O6 Si4 C27 108.85(19) . .
O6 Si4 C20 107.42(13) . 7_656
C27 Si4 C20 110.68(18) . 7_656
O6 Si4 C24 107.62(16) . 8_455
C27 Si4 C24 110.9(2) . 8_455
C20 Si4 C24 111.28(17) 7_656 8_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.326(4) .
C1 Si1 1.831(3) .
C2 C3 1.470(3) .
C3 C8 1.390(4) .
C3 C4 1.394(4) .
C4 C5 1.390(4) .
C5 C6 1.394(4) .
C6 C7 1.401(4) .
C6 Si3 1.883(2) .
C7 C8 1.380(4) .
C9 C10 1.536(4) .
C10 C11 1.517(5) 7_656
C10 Si3 1.875(3) .
C11 C10 1.517(5) 7_656
C12 C13 1.518(5) .
C13 C14 1.528(5) .
C13 Si3 1.875(3) .
C15 C16 1.321(4) .
C15 Si2 1.825(3) .
C16 C17 1.480(4) .
C17 C22 1.383(5) .
C17 C18 1.393(4) .
C18 C19 1.386(4) .
C19 C20 1.384(5) .
C20 C21 1.388(5) .
C20 Si4 1.870(3) 7_656
C21 C22 1.387(4) .
C23 C24 1.508(8) .
C24 C25 1.535(5) .
C24 Si4 1.872(4) 8
C26 C27 1.510(7) .
C27 C28 1.537(5) 8_455
C27 Si4 1.865(5) .
C28 C27 1.537(5) 8
C29 C34 1.304(16) .
C29 C30 1.358(15) .
C30 C31 1.369(14) .
C31 C32 1.318(14) .
C32 C33 1.354(15) .
C33 C34 1.393(18) .
C35 C36 1.342(16) .
C35 C40 1.372(17) .
C36 C37 1.418(17) .
C37 C38 1.421(17) .
C38 C39 1.405(17) .
C39 C40 1.390(18) .
C41 C42 1.362(8) .
C41 C41 1.377(11) 6
C42 C43 1.363(9) .
C43 C43 1.407(13) 6
C44 C44 1.28(3) 6
C44 C45 1.352(18) .
C45 C46 1.361(18) .
C46 C46 1.35(3) 6
C47 C49 1.170(17) .
C47 C48 1.359(16) 2_757
C48 C47 1.359(16) 2_757
C48 C49 1.370(17) .
C52 C51 1.371(15) .
C52 C53 1.408(15) .
C51 C50 1.407(14) .
C50 C51 1.407(14) 2_757
C53 C52 1.408(15) 2_757
C54 C59 1.30(4) .
C54 C55 1.37(2) .
C55 C56 1.297(18) .
C56 C57 1.22(2) .
C57 C58 1.43(5) .
C58 C59 1.32(5) .
C60 C61 1.353(17) .
C60 C62 1.45(3) 5_757
C61 C62 1.364(17) .
C62 C60 1.45(3) 5_757
C63 C64 0.746(16) .
C63 C65 1.11(3) .
C63 C63 1.40(3) 6
C63 C64 1.53(2) 2_656
C63 C63 1.63(5) 2_656
C63 C65 1.78(2) 6
C64 C64 1.10(3) 2_656
C64 C63 1.53(2) 2_656
C64 C65 1.55(3) .
C65 C65 1.39(5) 6
C65 C63 1.78(2) 6
O1 Si2 1.6181(19) .
O1 Si1 1.6202(19) .
O2 Si1 1.6209(18) .
O2 Si2 1.6210(18) 2_655
O3 Si1 1.6156(9) 6
O3 Si1 1.6156(9) .
O4 Si2 1.6188(9) 6
O4 Si2 1.6188(9) .
O5 Si3 1.657(2) .
O6 Si4 1.654(2) .
Si2 O2 1.6210(18) 2_655
Si4 C20 1.870(3) 7_656
Si4 C24 1.872(4) 8_455
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_4
Si1 C1 C2 C3 -176.1(2) . .
C1 C2 C3 C8 5.3(5) . .
C1 C2 C3 C4 -173.0(3) . .
C8 C3 C4 C5 -1.3(4) . .
C2 C3 C4 C5 177.0(3) . .
C3 C4 C5 C6 -0.5(5) . .
C4 C5 C6 C7 1.9(4) . .
C4 C5 C6 Si3 -178.4(2) . .
C5 C6 C7 C8 -1.5(5) . .
Si3 C6 C7 C8 178.8(2) . .
C6 C7 C8 C3 -0.3(5) . .
C4 C3 C8 C7 1.7(5) . .
C2 C3 C8 C7 -176.6(3) . .
Si2 C15 C16 C17 178.8(2) . .
C15 C16 C17 C22 15.2(5) . .
C15 C16 C17 C18 -165.0(3) . .
C22 C17 C18 C19 -0.5(6) . .
C16 C17 C18 C19 179.7(3) . .
C17 C18 C19 C20 0.1(6) . .
C18 C19 C20 C21 -0.1(6) . .
C18 C19 C20 Si4 -179.4(3) . 7_656
C19 C20 C21 C22 0.6(6) . .
Si4 C20 C21 C22 179.8(3) 7_656 .
C18 C17 C22 C21 0.9(6) . .
C16 C17 C22 C21 -179.3(3) . .
C20 C21 C22 C17 -1.0(6) . .
C34 C29 C30 C31 0.000(2) . .
C29 C30 C31 C32 0.000(3) . .
C30 C31 C32 C33 0.000(2) . .
C31 C32 C33 C34 0.000(3) . .
C30 C29 C34 C33 0.000(3) . .
C32 C33 C34 C29 0.000(4) . .
C40 C35 C36 C37 -4.3(12) . .
C35 C36 C37 C38 -3.9(10) . .
C36 C37 C38 C39 9.6(19) . .
C37 C38 C39 C40 -7(3) . .
C36 C35 C40 C39 7(2) . .
C38 C39 C40 C35 -1(3) . .
C41 C41 C42 C43 -1.3(10) 6 .
C41 C42 C43 C43 1.3(10) . 6
C44 C44 C45 C46 -7.8(18) 6 .
C44 C45 C46 C46 7.6(18) . 6
C48 C47 C49 C48 5(2) 2_757 .
C47 C48 C49 C47 11(2) 2_757 .
C53 C52 C51 C50 2(2) . .
C52 C51 C50 C51 -0.9(12) . 2_757
C51 C52 C53 C52 -1.0(12) . 2_757
C59 C54 C55 C56 0.000(11) . .
C54 C55 C56 C57 0.000(8) . .
C55 C56 C57 C58 0.000(17) . .
C56 C57 C58 C59 0.00(2) . .
C55 C54 C59 C58 0.000(18) . .
C57 C58 C59 C54 0.000(14) . .
C62 C60 C61 C62 0.000(17) 5_757 .
C60 C61 C62 C60 0.00(2) . 5_757
C65 C63 C64 C64 -168(3) . 2_656
C63 C63 C64 C64 12(9) 6 2_656
C63 C63 C64 C64 4(3) 2_656 2_656
C65 C63 C64 C64 -168(12) 6 2_656
C65 C63 C64 C63 -172(5) . 2_656
C63 C63 C64 C63 8(6) 6 2_656
C64 C63 C64 C63 -4(3) 2_656 2_656
C65 C63 C64 C63 -172(14) 6 2_656
C63 C63 C64 C65 180(100) 6 .
C64 C63 C64 C65 168(3) 2_656 .
C63 C63 C64 C65 172(5) 2_656 .
C65 C63 C64 C65 0(10) 6 .
C64 C63 C65 C65 180(4) . 6
C63 C63 C65 C65 0.000(4) 6 6
C64 C63 C65 C65 163(7) 2_656 6
C63 C63 C65 C65 88(13) 2_656 6
C63 C63 C65 C64 -180(4) 6 .
C64 C63 C65 C64 -17(5) 2_656 .
C63 C63 C65 C64 -92(14) 2_656 .
C65 C63 C65 C64 -180(4) 6 .
C64 C63 C65 C63 180(4) . 6
C64 C63 C65 C63 163(7) 2_656 6
C63 C63 C65 C63 88(13) 2_656 6
C65 C63 C65 C63 0.000(14) 6 6
C64 C64 C65 C63 23(7) 2_656 .
C63 C64 C65 C63 10(6) 2_656 .
C63 C64 C65 C65 0(4) . 6
C64 C64 C65 C65 23(5) 2_656 6
C63 C64 C65 C65 10(3) 2_656 6
C63 C64 C65 C63 0(3) . 6
C64 C64 C65 C63 23(5) 2_656 6
C63 C64 C65 C63 10(4) 2_656 6
Si1 O3 Si1 O1 -36.9(4) 6 .
Si1 O3 Si1 O2 82.9(4) 6 .
Si1 O3 Si1 C1 -157.1(4) 6 .
Si2 O1 Si1 O3 71.6(3) . .
Si2 O1 Si1 O2 -46.6(3) . .
Si2 O1 Si1 C1 -168.9(2) . .
Si2 O2 Si1 O3 -42.5(3) 2_655 .
Si2 O2 Si1 O1 76.2(2) 2_655 .
Si2 O2 Si1 C1 -161.6(2) 2_655 .
C2 C1 Si1 O3 94.1(3) . .
C2 C1 Si1 O1 -25.2(3) . .
C2 C1 Si1 O2 -147.4(2) . .
Si1 O1 Si2 O4 -71.9(3) . .
Si1 O1 Si2 O2 46.6(3) . 2_655
Si1 O1 Si2 C15 167.3(2) . .
Si2 O4 Si2 O1 37.4(4) 6 .
Si2 O4 Si2 O2 -82.6(4) 6 2_655
Si2 O4 Si2 C15 157.4(4) 6 .
C16 C15 Si2 O1 17.4(3) . .
C16 C15 Si2 O4 -102.4(3) . .
C16 C15 Si2 O2 138.5(3) . 2_655
C11 C10 Si3 O5 -52.7(3) 7_656 .
C9 C10 Si3 O5 70.2(3) . .
C11 C10 Si3 C13 -172.7(2) 7_656 .
C9 C10 Si3 C13 -49.7(3) . .
C11 C10 Si3 C6 64.5(3) 7_656 .
C9 C10 Si3 C6 -172.6(3) . .
C12 C13 Si3 O5 61.7(3) . .
C14 C13 Si3 O5 -174.4(2) . .
C12 C13 Si3 C10 -177.4(2) . .
C14 C13 Si3 C10 -53.6(3) . .
C12 C13 Si3 C6 -54.5(3) . .
C14 C13 Si3 C6 69.4(3) . .
C5 C6 Si3 O5 146.7(2) . .
C7 C6 Si3 O5 -33.7(3) . .
C5 C6 Si3 C10 27.3(3) . .
C7 C6 Si3 C10 -153.1(2) . .
C5 C6 Si3 C13 -95.9(3) . .
C7 C6 Si3 C13 83.8(3) . .
C26 C27 Si4 O6 53.5(4) . .
C28 C27 Si4 O6 -70.7(3) 8_455 .
C26 C27 Si4 C20 -64.4(4) . 7_656
C28 C27 Si4 C20 171.5(3) 8_455 7_656
C26 C27 Si4 C24 171.7(3) . 8_455
C28 C27 Si4 C24 47.5(3) 8_455 8_455
