#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:30:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178568 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/77/4067772.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_4067772
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         'C160 H136 O20 Si16, C138 H138'
_chemical_formula_sum            'C298 H274 O20 Si16'
_chemical_formula_weight         4624.61
_chemical_name_common
Octakis(4-diphenylhydroxysilylstyryl)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                 127.19(0)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.089(3)
_cell_length_b                   29.765(3)
_cell_length_c                   20.783(2)
_cell_measurement_reflns_used    24641
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.9999
_cell_volume                     12857(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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66958
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8780
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4892
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         14838
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0685P)²+13.4870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                13741
_reflns_number_total             14838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901120m_si_001.cif
_cod_data_source_block           Si8O12(CH=CHC6H4SiPh2OH)8_23C6H6
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4067772
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.53765(9) 0.08755(6) 0.20222(11) 0.0251(4) Uani 1 1 d . . .
C2 C 0.59521(10) 0.09945(7) 0.26740(12) 0.0281(4) Uani 1 1 d . . .
C3 C 0.60841(9) 0.12448(6) 0.33734(11) 0.0264(4) Uani 1 1 d . . .
C4 C 0.66899(10) 0.12174(7) 0.41227(12) 0.0323(4) Uani 1 1 d . . .
C5 C 0.68067(10) 0.14253(7) 0.47982(12) 0.0314(4) Uani 1 1 d . . .
C6 C 0.63272(9) 0.16731(7) 0.47508(11) 0.0267(4) Uani 1 1 d . . .
C7 C 0.57291(10) 0.17043(7) 0.39951(12) 0.0283(4) Uani 1 1 d . . .
C8 C 0.56083(10) 0.14946(7) 0.33191(12) 0.0287(4) Uani 1 1 d . . .
C9 C 0.71927(10) 0.22746(7) 0.62483(12) 0.0299(4) Uani 1 1 d . . .
C10 C 0.75557(11) 0.23886(8) 0.59877(14) 0.0376(5) Uani 1 1 d . . .
C11 C 0.80919(12) 0.26656(9) 0.64416(16) 0.0458(6) Uani 1 1 d . . .
C12 C 0.82632(13) 0.28423(9) 0.71588(17) 0.0504(6) Uani 1 1 d . . .
C13 C 0.79084(14) 0.27390(11) 0.74268(17) 0.0571(7) Uani 1 1 d . . .
C14 C 0.73808(13) 0.24561(10) 0.69810(15) 0.0478(6) Uani 1 1 d . . .
C15 C 0.64812(10) 0.14750(7) 0.63040(12) 0.0326(4) Uani 1 1 d . . .
C16 C 0.70120(13) 0.11922(9) 0.67482(15) 0.0469(6) Uani 1 1 d . . .
C17 C 0.70311(16) 0.08348(10) 0.71836(18) 0.0602(8) Uani 1 1 d . . .
C18 C 0.65180(17) 0.07533(10) 0.71948(19) 0.0601(8) Uani 1 1 d . . .
C19 C 0.59871(16) 0.10286(11) 0.67680(19) 0.0579(7) Uani 1 1 d . . .
C20 C 0.59650(13) 0.13841(9) 0.63213(15) 0.0442(5) Uani 1 1 d . . .
C21 C 0.32611(9) 0.08761(6) -0.09446(12) 0.0253(4) Uani 1 1 d . . .
C22 C 0.28877(10) 0.10387(7) -0.16932(13) 0.0312(4) Uani 1 1 d . . .
C23 C 0.22966(9) 0.13077(7) -0.20602(12) 0.0310(4) Uani 1 1 d . . .
C24 C 0.18718(11) 0.13539(9) -0.28949(14) 0.0417(5) Uani 1 1 d . . .
C25 C 0.13073(11) 0.16013(9) -0.32572(14) 0.0412(5) Uani 1 1 d . . .
C26 C 0.11512(10) 0.18131(7) -0.27979(13) 0.0320(4) Uani 1 1 d . . .
C27 C 0.15836(11) 0.17693(9) -0.19638(14) 0.0406(5) Uani 1 1 d . . .
C28 C 0.21473(11) 0.15222(8) -0.15977(14) 0.0394(5) Uani 1 1 d . . .
C29 C -0.03231(10) 0.17497(8) -0.37827(15) 0.0384(5) Uani 1 1 d . . .
C30 C -0.02568(13) 0.12842(9) -0.3756(2) 0.0657(9) Uani 1 1 d . . .
C31 C -0.07843(16) 0.10036(11) -0.4164(3) 0.0902(14) Uani 1 1 d . . .
C32 C -0.13976(15) 0.11830(12) -0.4646(3) 0.0787(12) Uani 1 1 d . . .
C33 C -0.14795(13) 0.16369(10) -0.4690(2) 0.0638(9) Uani 1 1 d . . .
C34 C -0.09500(12) 0.19166(9) -0.42600(18) 0.0497(6) Uani 1 1 d . . .
C35 C 0.04487(11) 0.25044(8) -0.25025(14) 0.0382(5) Uani 1 1 d . . .
C36 C 0.09081(12) 0.28449(9) -0.21448(15) 0.0460(6) Uani 1 1 d . . .
C37 C 0.09961(15) 0.31173(11) -0.15420(17) 0.0608(8) Uani 1 1 d . . .
C38 C 0.06305(18) 0.30613(13) -0.12830(18) 0.0674(9) Uani 1 1 d . . .
C39 C 0.01718(19) 0.27319(14) -0.1623(2) 0.0706(11) Uani 1 1 d . . .
C40 C 0.00771(15) 0.24517(11) -0.22316(18) 0.0552(7) Uani 1 1 d . . .
C41 C 0.8259(2) 0.0000 0.4269(3) 0.0718(13) Uani 1 2 d S . .
C42 C 0.7910(2) 0.0000 0.4556(3) 0.0620(11) Uani 1 2 d S . .
C43 C 0.7253(2) 0.0000 0.4031(4) 0.0713(13) Uani 1 2 d S . .
C44 C 0.6950(2) 0.0000 0.3222(4) 0.0822(19) Uani 1 2 d S . .
C45 C 0.7298(4) 0.0000 0.2932(3) 0.090(2) Uani 1 2 d S . .
C46 C 0.7963(3) 0.0000 0.3459(3) 0.0832(16) Uani 1 2 d S . .
C47 C 0.24858(18) 0.16674(16) 0.1226(2) 0.0867(12) Uani 1 1 d . . .
H47 H 0.2843 0.1618 0.1757 0.104 Uiso 1 1 calc R . .
C48 C 0.2158(2) 0.1310(2) 0.0732(3) 0.1103(16) Uani 1 1 d . . .
H48 H 0.2299 0.1018 0.0914 0.132 Uiso 1 1 calc R . .
C49 C 0.1617(3) 0.1388(3) -0.0035(3) 0.148(3) Uani 1 1 d . . .
H49 H 0.1389 0.1147 -0.0378 0.177 Uiso 1 1 calc R . .
C50 C 0.1407(3) 0.1813(4) -0.0305(3) 0.146(3) Uani 1 1 d . . .
H50 H 0.1028 0.1862 -0.0819 0.175 Uiso 1 1 calc R . .
C51 C 0.1752(3) 0.2158(3) 0.0176(4) 0.134(3) Uani 1 1 d . . .
H51 H 0.1620 0.2449 -0.0019 0.161 Uiso 1 1 calc R . .
C52 C 0.2300(2) 0.20930(19) 0.0955(3) 0.1061(15) Uani 1 1 d . . .
H52 H 0.2535 0.2336 0.1286 0.127 Uiso 1 1 calc R . .
C53 C 0.24863(17) 0.02298(13) 0.3971(2) 0.0783(10) Uani 1 1 d . . .
C54 C 0.1918(2) 0.04602(13) 0.3552(3) 0.0825(11) Uani 1 1 d . . .
C55 C 0.13507(18) 0.02305(13) 0.3137(3) 0.0824(11) Uani 1 1 d . . .
C56 C 0.16151(17) 0.02312(13) 0.8152(2) 0.0737(10) Uani 1 1 d . . .
C57 C 0.1097(2) 0.04539(13) 0.7978(2) 0.0814(11) Uani 1 1 d . . .
C58 C 0.0579(2) 0.02240(17) 0.7773(3) 0.1056(17) Uani 1 1 d . . .
C59 C 0.2970(3) 0.02300(16) 0.0413(3) 0.1014(14) Uani 1 1 d . . .
H59 H 0.2617 0.0390 -0.0008 0.122 Uiso 1 1 calc R . .
C60 C 0.3505(3) 0.04520(17) 0.1052(3) 0.1039(15) Uani 1 1 d . . .
H60 H 0.3522 0.0764 0.1054 0.125 Uiso 1 1 calc R . .
C61 C 0.4004(2) 0.02150(16) 0.1673(3) 0.0953(14) Uani 1 1 d . . .
H61 H 0.4355 0.0368 0.2110 0.114 Uiso 1 1 calc R . .
C62 C 0.5000 0.17213(14) 0.0000 0.0534(9) Uani 1 2 d S . .
C63 C 0.44307(16) 0.19521(11) -0.04841(19) 0.0589(7) Uani 1 1 d . . .
C64 C 0.44343(18) 0.24144(12) -0.0482(2) 0.0685(9) Uani 1 1 d . . .
C65 C 0.5000 0.26421(17) 0.0000 0.0764(14) Uani 1 2 d S . .
C66 C 0.5000 0.4536(3) 0.5000 0.106(2) Uani 1 2 d S . .
H66 H 0.5000 0.4224 0.5000 0.127 Uiso 1 2 calc SR . .
C67 C 0.4693(2) 0.47740(17) 0.4298(3) 0.1018(16) Uani 1 1 d . . .
H67 H 0.4479 0.4621 0.3809 0.122 Uiso 1 1 calc R . .
C68 C 0.5741(4) 0.0238(3) 0.5103(5) 0.061(3) Uani 0.56 1 d P . 1
H68 H 0.5767 0.0396 0.5507 0.074 Uiso 0.56 1 calc PR . 1
C69 C 0.5701(14) 0.0475(8) 0.4467(17) 0.071(5) Uani 0.56 1 d P . 1
H69 H 0.5739 0.0786 0.4464 0.085 Uiso 0.56 1 calc PR . 1
C70 C 0.5601(9) 0.0202(10) 0.3867(13) 0.088(6) Uani 0.56 1 d P . 1
H70 H 0.5526 0.0343 0.3418 0.105 Uiso 0.56 1 calc PR . 1
C71 C 0.5726(10) 0.0000 0.5256(13) 0.061(5) Uani 0.44 2 d SP . 2
H71 H 0.5758 0.0000 0.5726 0.073 Uiso 0.44 2 calc SPR . 2
C72 C 0.5700(8) 0.0396(5) 0.4867(11) 0.075(6) Uani 0.44 1 d P . 2
H72 H 0.5723 0.0675 0.5085 0.090 Uiso 0.44 1 calc PR . 2
C73 C 0.5643(13) 0.0371(6) 0.4212(17) 0.082(12) Uani 0.44 1 d P . 2
H73 H 0.5602 0.0639 0.3954 0.099 Uiso 0.44 1 calc PR . 2
C74 C 0.5640(13) 0.0000 0.3884(19) 0.10(2) Uani 0.44 2 d SP . 2
H74 H 0.5634 0.0000 0.3433 0.120 Uiso 0.44 2 calc SPR . 2
C75 C 0.6215(5) 0.3408(4) 0.2342(9) 0.101(5) Uani 0.75 1 d PD A 1
H75 H 0.6538 0.3230 0.2761 0.122 Uiso 0.75 1 calc PR A 1
C76 C 0.5773(5) 0.3581(4) 0.2392(6) 0.103(4) Uani 0.75 1 d PD A 1
H76 H 0.5805 0.3539 0.2859 0.123 Uiso 0.75 1 calc PR A 1
C77 C 0.5278(4) 0.3818(4) 0.1773(7) 0.083(3) Uani 0.75 1 d PD A 1
H77 H 0.4974 0.3950 0.1811 0.100 Uiso 0.75 1 calc PR A 1
C78 C 0.5236(5) 0.3856(4) 0.1122(6) 0.119(4) Uani 0.75 1 d PD A 1
H78 H 0.4874 0.3989 0.0665 0.142 Uiso 0.75 1 calc PR A 1
C79 C 0.5721(8) 0.3704(5) 0.1101(8) 0.162(6) Uani 0.75 1 d PD A 1
H79 H 0.5701 0.3758 0.0645 0.194 Uiso 0.75 1 calc PR A 1
C80 C 0.6211(6) 0.3483(5) 0.1709(10) 0.114(4) Uani 0.75 1 d PD A 1
H80 H 0.6543 0.3383 0.1699 0.137 Uiso 0.75 1 calc PR A 1
C81 C 0.6002(14) 0.3418(8) 0.2486(16) 0.103(14) Uani 0.25 1 d PD B 2
H81 H 0.6116 0.3248 0.2930 0.124 Uiso 0.25 1 calc PR B 2
C82 C 0.6337(9) 0.3388(8) 0.2173(16) 0.065(7) Uani 0.25 1 d PD B 2
H82 H 0.6685 0.3193 0.2414 0.078 Uiso 0.25 1 calc PR B 2
C86 C 0.5491(15) 0.3710(7) 0.211(2) 0.108(10) Uani 0.25 1 d PD B 2
H86 H 0.5257 0.3738 0.2316 0.130 Uiso 0.25 1 calc PR B 2
C83 C 0.6181(10) 0.3637(10) 0.1516(16) 0.13(2) Uani 0.25 1 d PD B 2
H83 H 0.6416 0.3603 0.1317 0.154 Uiso 0.25 1 calc PR B 2
C84 C 0.5667(13) 0.3938(9) 0.1150(10) 0.109(13) Uani 0.25 1 d PD B 2
H84 H 0.5565 0.4117 0.0720 0.131 Uiso 0.25 1 calc PR B 2
C85 C 0.5311(12) 0.3965(7) 0.1449(15) 0.094(10) Uani 0.25 1 d PD B 2
H85 H 0.4954 0.4153 0.1202 0.113 Uiso 0.25 1 calc PR B 2
C87 C 0.1788(7) 0.0000 0.0866(11) 0.114(4) Uani 0.56 2 d SP C 1
H87 H 0.2226 0.0000 0.1112 0.136 Uiso 0.56 2 calc SPR C 1
C88 C 0.1387(17) 0.0000 0.007(2) 0.126(8) Uani 0.56 2 d SP C 1
H88 H 0.1542 0.0000 -0.0235 0.151 Uiso 0.56 2 calc SPR C 1
C89 C 0.0719(9) 0.0000 -0.0314(10) 0.109(4) Uani 0.56 2 d SP C 1
H89 H 0.0433 0.0000 -0.0875 0.131 Uiso 0.56 2 calc SPR C 1
C90 C 0.0491(8) 0.0000 0.0105(11) 0.140(6) Uani 0.56 2 d SP C 1
H90 H 0.0050 0.0000 -0.0156 0.169 Uiso 0.56 2 calc SPR C 1
C91 C 0.0900(9) 0.0000 0.0901(12) 0.152(7) Uani 0.56 2 d SP C 1
H91 H 0.0738 0.0000 0.1195 0.182 Uiso 0.56 2 calc SPR C 1
C92 C 0.1606(12) 0.0000 0.1344(13) 0.114(7) Uani 0.56 2 d SP C 1
H92 H 0.1896 0.0000 0.1905 0.137 Uiso 0.56 2 calc SPR C 1
C93 C 0.1245(11) 0.0209(7) 0.0143(12) 0.126(5) Uani 0.44 1 d P . 2
H93 H 0.1212 0.0366 -0.0266 0.151 Uiso 0.44 1 calc PR . 2
C94 C 0.1294(10) 0.0445(7) 0.0775(14) 0.190(9) Uani 0.44 1 d P . 2
H94 H 0.1297 0.0757 0.0784 0.228 Uiso 0.44 1 calc PR . 2
C95 C 0.1335(6) 0.0221(6) 0.1334(8) 0.123(6) Uani 0.44 1 d P . 2
H95 H 0.1365 0.0374 0.1745 0.147 Uiso 0.44 1 calc PR . 2
O1 O 0.45408(6) 0.06611(4) 0.03676(7) 0.0238(3) Uani 1 1 d . . .
O2 O 0.52115(9) 0.0000 0.13836(11) 0.0242(4) Uani 1 2 d S . .
O3 O 0.57964(6) 0.06008(4) 0.11121(7) 0.0241(3) Uani 1 1 d . . .
O4 O 0.37920(9) 0.0000 -0.05884(11) 0.0243(4) Uani 1 2 d S . .
O5 O 0.58105(7) 0.22390(5) 0.52978(8) 0.0326(3) Uani 1 1 d . . .
O6 O 0.03192(7) 0.24518(5) -0.39742(9) 0.0312(3) Uani 1 1 d . . .
Si1 Si 0.52277(2) 0.052585(16) 0.12020(3) 0.01894(11) Uani 1 1 d . . .
Si2 Si 0.39672(2) 0.052514(16) -0.05555(3) 0.01875(11) Uani 1 1 d . . .
Si3 Si 0.64483(3) 0.192554(19) 0.56563(3) 0.02629(13) Uani 1 1 d . . .
Si4 Si 0.03848(3) 0.213509(19) -0.32783(4) 0.03016(14) Uani 1 1 d . . .
H1 H 0.5018(13) 0.0962(9) 0.2015(16) 0.050 Uiso 1 1 d . . .
H2 H 0.6310(14) 0.0890(9) 0.2710(16) 0.050 Uiso 1 1 d . . .
H3 H 0.7014(13) 0.1038(9) 0.4163(16) 0.050 Uiso 1 1 d . . .
H4 H 0.7227(14) 0.1395(9) 0.5302(17) 0.050 Uiso 1 1 d . . .
H5 H 0.5375(14) 0.1864(10) 0.3919(16) 0.050 Uiso 1 1 d . . .
H6 H 0.5193(14) 0.1540(9) 0.2797(17) 0.050 Uiso 1 1 d . . .
H7 H 0.7433(13) 0.2273(9) 0.5484(17) 0.050 Uiso 1 1 d . . .
H8 H 0.8315(14) 0.2735(10) 0.6259(17) 0.050 Uiso 1 1 d . . .
H9 H 0.8648(14) 0.3026(9) 0.7486(17) 0.050 Uiso 1 1 d . . .
H10 H 0.8025(13) 0.2882(10) 0.7924(17) 0.050 Uiso 1 1 d . . .
H11 H 0.7122(13) 0.2383(9) 0.7151(17) 0.050 Uiso 1 1 d . . .
H12 H 0.7382(14) 0.1255(9) 0.6765(17) 0.050 Uiso 1 1 d . . .
H13 H 0.7413(14) 0.0629(10) 0.7457(17) 0.050 Uiso 1 1 d . . .
H14 H 0.6522(13) 0.0527(9) 0.7540(17) 0.050 Uiso 1 1 d . . .
H15 H 0.5616(14) 0.0960(10) 0.6751(17) 0.050 Uiso 1 1 d . . .
H16 H 0.5751(14) 0.2313(10) 0.5589(18) 0.050 Uiso 1 1 d . . .
H17 H 0.5590(14) 0.1573(10) 0.6014(17) 0.050 Uiso 1 1 d . . .
H18 H 0.3149(13) 0.0925(10) -0.0625(17) 0.050 Uiso 1 1 d . . .
H19 H 0.2975(13) 0.0966(9) -0.2096(17) 0.050 Uiso 1 1 d . . .
H20 H 0.1956(13) 0.1200(9) -0.3243(17) 0.050 Uiso 1 1 d . . .
H21 H 0.1025(14) 0.1625(9) -0.3836(18) 0.050 Uiso 1 1 d . . .
H22 H 0.1499(13) 0.1911(9) -0.1647(17) 0.050 Uiso 1 1 d . . .
H23 H 0.2445(14) 0.1507(9) -0.1020(18) 0.050 Uiso 1 1 d . . .
H24 H 0.0191(14) 0.1138(9) -0.3442(17) 0.050 Uiso 1 1 d . . .
H25 H -0.0730(13) 0.0682(10) -0.4221(16) 0.050 Uiso 1 1 d . . .
H26 H -0.1716(15) 0.1007(10) -0.4913(17) 0.050 Uiso 1 1 d . . .
H27 H -0.1905(14) 0.1763(9) -0.5052(17) 0.050 Uiso 1 1 d . . .
H28 H -0.1010(13) 0.2224(10) -0.4289(17) 0.050 Uiso 1 1 d . . .
H29 H 0.1158(14) 0.2895(9) -0.2349(17) 0.050 Uiso 1 1 d . . .
H30 H 0.1359(14) 0.3360(10) -0.1267(17) 0.050 Uiso 1 1 d . . .
H31 H 0.0739(13) 0.3274(10) -0.0830(17) 0.050 Uiso 1 1 d . . .
H32 H -0.0110(14) 0.2662(10) -0.1540(17) 0.050 Uiso 1 1 d . . .
H33 H -0.0240(14) 0.2226(10) -0.2471(17) 0.050 Uiso 1 1 d . . .
H34 H -0.0025(14) 0.2501(10) -0.4308(18) 0.050 Uiso 1 1 d . . .
H35 H 0.867(2) 0.0000 0.459(3) 0.050 Uiso 1 2 d S . .
H36 H 0.810(2) 0.0000 0.506(3) 0.050 Uiso 1 2 d S . .
H37 H 0.700(2) 0.0000 0.426(2) 0.050 Uiso 1 2 d S . .
H38 H 0.649(2) 0.0000 0.287(3) 0.050 Uiso 1 2 d S . .
H39 H 0.717(2) 0.0000 0.247(3) 0.050 Uiso 1 2 d S . .
H40 H 0.818(2) 0.0000 0.329(3) 0.050 Uiso 1 2 d S . .
H53 H 0.2880(14) 0.0427(10) 0.4251(17) 0.050 Uiso 1 1 d . . .
H54 H 0.1937(13) 0.0783(10) 0.3530(17) 0.050 Uiso 1 1 d . . .
H55 H 0.0963(14) 0.0379(10) 0.2818(17) 0.050 Uiso 1 1 d . . .
H56 H 0.1985(14) 0.0404(10) 0.8274(17) 0.050 Uiso 1 1 d . . .
H57 H 0.1086(14) 0.0727(11) 0.7957(18) 0.050 Uiso 1 1 d . . .
H58 H 0.0332(15) 0.0348(11) 0.7727(19) 0.050 Uiso 1 1 d . . .
H41 H 0.5000 0.1422(15) 0.0000 0.050 Uiso 1 2 d S . .
H42 H 0.4051(14) 0.1806(10) -0.0806(17) 0.050 Uiso 1 1 d . . .
H43 H 0.4039(14) 0.2577(10) -0.0811(17) 0.050 Uiso 1 1 d . . .
H44 H 0.5000 0.2936(15) 0.0000 0.050 Uiso 1 2 d S . .
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 125.19(15) . .
C1 C2 C3 125.93(18) . .
C8 C3 C4 118.28(17) . .
C8 C3 C2 121.58(17) . .
C4 C3 C2 120.06(18) . .
C5 C4 C3 120.63(19) . .
C4 C5 C6 121.43(18) . .
C7 C6 C5 117.19(17) . .
C7 C6 Si3 120.01(14) . .
C5 C6 Si3 122.69(14) . .
C8 C7 C6 121.62(18) . .
C7 C8 C3 120.82(18) . .
C10 C9 C14 117.3(2) . .
C10 C9 Si3 124.28(16) . .
C14 C9 Si3 118.32(17) . .
C9 C10 C11 121.6(2) . .
C12 C11 C10 119.8(2) . .
C13 C12 C11 119.8(2) . .
C12 C13 C14 120.4(2) . .
C13 C14 C9 121.1(3) . .
C16 C15 C20 117.1(2) . .
C16 C15 Si3 120.49(18) . .
C20 C15 Si3 122.28(18) . .
C17 C16 C15 122.0(3) . .
C18 C17 C16 119.9(3) . .
C17 C18 C19 119.7(3) . .
C18 C19 C20 120.3(3) . .
C19 C20 C15 121.0(3) . .
C22 C21 Si2 123.72(16) . .
C21 C22 C23 126.81(19) . .
C24 C23 C28 118.14(19) . .
C24 C23 C22 119.63(19) . .
C28 C23 C22 122.23(19) . .
C23 C24 C25 120.8(2) . .
C24 C25 C26 121.3(2) . .
C27 C26 C25 117.31(19) . .
C27 C26 Si4 120.91(16) . .
C25 C26 Si4 121.77(16) . .
C28 C27 C26 121.7(2) . .
C27 C28 C23 120.7(2) . .
C30 C29 C34 116.5(2) . .
C30 C29 Si4 122.13(18) . .
C34 C29 Si4 121.14(18) . .
C31 C30 C29 121.6(3) . .
C30 C31 C32 120.0(3) . .
C33 C32 C31 119.8(3) . .
C32 C33 C34 120.0(3) . .
C33 C34 C29 122.0(2) . .
C36 C35 C40 116.8(3) . .
C36 C35 Si4 119.13(17) . .
C40 C35 Si4 124.0(2) . .
C37 C36 C35 121.7(3) . .
C38 C37 C36 120.8(3) . .
C37 C38 C39 119.2(3) . .
C38 C39 C40 120.8(3) . .
C35 C40 C39 120.6(3) . .
C42 C41 C46 120.8(5) . .
C41 C42 C43 120.0(5) . .
C44 C43 C42 119.9(6) . .
C43 C44 C45 120.3(5) . .
C44 C45 C46 120.3(5) . .
C41 C46 C45 118.8(6) . .
C52 C47 C48 120.9(4) . .
C47 C48 C49 118.8(6) . .
C50 C49 C48 120.9(7) . .
C51 C50 C49 119.2(5) . .
C50 C51 C52 121.5(6) . .
C47 C52 C51 118.5(6) . .
C54 C53 C53 120.2(2) . 6
C55 C54 C53 119.8(4) . .
C54 C55 C55 120.1(2) . 6
C57 C56 C56 119.6(2) . 6
C58 C57 C56 119.5(4) . .
C58 C58 C57 120.8(3) 6 .
C59 C59 C60 118.6(3) 6 .
C61 C60 C59 119.9(5) . .
C61 C61 C60 121.5(3) 6 .
C63 C62 C63 119.9(4) 2_655 .
C62 C63 C64 119.7(3) . .
C65 C64 C63 120.2(4) . .
C64 C65 C64 120.3(5) 2_655 .
C67 C66 C67 117.4(7) 2_656 .
C67 C67 C66 121.3(4) 6_565 .
C68 C68 C69 119.3(8) 6 .
C70 C69 C68 114(2) . .
C70 C70 C69 126(2) 6 .
C72 C71 C72 114(3) 6 .
C73 C72 C71 119.8(19) . .
C72 C73 C74 125(2) . .
C73 C74 C73 117(4) 6 .
C76 C75 C80 121.8(9) . .
C75 C76 C77 120.4(10) . .
C78 C77 C76 118.1(10) . .
C77 C78 C79 120.6(10) . .
C80 C79 C78 121.1(13) . .
C79 C80 C75 117.5(12) . .
C86 C81 C82 117(2) . .
C81 C82 C83 123(2) . .
C81 C86 C85 122(2) . .
C82 C83 C84 119.8(18) . .
C83 C84 C85 118.1(15) . .
C86 C85 C84 119.7(16) . .
C88 C87 C92 125(2) . .
C87 C88 C89 118(2) . .
C90 C89 C88 121.7(19) . .
C89 C90 C91 118.8(17) . .
C90 C91 C92 122.7(19) . .
C87 C92 C91 113.9(18) . .
C93 C93 C94 119.5(12) 6 .
C95 C94 C93 119(2) . .
C94 C95 C95 121.3(13) . 6
Si2 O1 Si1 147.12(9) . .
Si1 O2 Si1 151.03(13) . 6
Si1 O3 Si2 146.42(9) . 2_655
Si2 O4 Si2 149.98(13) . 6
O2 Si1 O3 108.39(8) . .
O2 Si1 O1 108.81(8) . .
O3 Si1 O1 109.89(7) . .
O2 Si1 C1 110.76(9) . .
O3 Si1 C1 109.66(8) . .
O1 Si1 C1 109.32(8) . .
O1 Si2 O4 109.10(8) . .
O1 Si2 O3 109.47(7) . 2_655
O4 Si2 O3 108.85(8) . 2_655
O1 Si2 C21 110.16(8) . .
O4 Si2 C21 110.50(9) . .
O3 Si2 C21 108.73(8) 2_655 .
O5 Si3 C9 110.40(9) . .
O5 Si3 C15 109.15(9) . .
C9 Si3 C15 110.45(9) . .
O5 Si3 C6 105.29(8) . .
C9 Si3 C6 111.30(9) . .
C15 Si3 C6 110.13(9) . .
O6 Si4 C29 108.44(9) . .
O6 Si4 C26 105.79(8) . .
C29 Si4 C26 111.12(10) . .
O6 Si4 C35 109.14(9) . .
C29 Si4 C35 112.77(11) . .
C26 Si4 C35 109.32(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.325(3) .
C1 Si1 1.8275(19) .
C2 C3 1.477(3) .
C3 C8 1.392(3) .
C3 C4 1.398(3) .
C4 C5 1.389(3) .
C5 C6 1.403(3) .
C6 C7 1.395(3) .
C6 Si3 1.8676(19) .
C7 C8 1.388(3) .
C9 C10 1.387(3) .
C9 C14 1.396(3) .
C9 Si3 1.865(2) .
C10 C11 1.390(3) .
C11 C12 1.376(4) .
C12 C13 1.373(4) .
C13 C14 1.386(4) .
C15 C16 1.390(3) .
C15 C20 1.395(3) .
C15 Si3 1.865(2) .
C16 C17 1.378(4) .
C17 C18 1.374(5) .
C18 C19 1.375(5) .
C19 C20 1.386(4) .
C21 C22 1.331(3) .
C21 Si2 1.8269(19) .
C22 C23 1.476(3) .
C23 C24 1.390(3) .
C23 C28 1.391(3) .
C24 C25 1.392(3) .
C25 C26 1.394(3) .
C26 C27 1.390(3) .
C26 Si4 1.871(2) .
C27 C28 1.389(3) .
C29 C30 1.393(4) .
C29 C34 1.394(3) .
C29 Si4 1.867(2) .
C30 C31 1.378(4) .
C31 C32 1.382(4) .
C32 C33 1.362(4) .
C33 C34 1.381(4) .
C35 C36 1.392(4) .
C35 C40 1.393(3) .
C35 Si4 1.874(2) .
C36 C37 1.390(4) .
C37 C38 1.359(5) .
C38 C39 1.368(6) .
C39 C40 1.407(5) .
C41 C42 1.360(7) .
C41 C46 1.363(7) .
C42 C43 1.366(6) .
C43 C44 1.359(9) .
C44 C45 1.359(9) .
C45 C46 1.382(9) .
C47 C52 1.352(6) .
C47 C48 1.362(7) .
C48 C49 1.367(7) .
C49 C50 1.356(10) .
C50 C51 1.332(10) .
C51 C52 1.381(7) .
C53 C54 1.365(5) .
C53 C53 1.368(8) 6
C54 C55 1.364(5) .
C55 C55 1.372(8) 6
C56 C57 1.344(5) .
C56 C56 1.376(8) 6
C57 C58 1.335(6) .
C58 C58 1.333(10) 6
C59 C59 1.369(10) 6
C59 C60 1.381(6) .
C60 C61 1.352(6) .
C61 C61 1.280(9) 6
C62 C63 1.372(4) 2_655
C62 C63 1.372(4) .
C63 C64 1.376(5) .
C64 C65 1.361(4) .
C65 C64 1.361(4) 2_655
C66 C67 1.364(6) 2_656
C66 C67 1.364(6) .
C67 C67 1.345(10) 6_565
C68 C68 1.419(19) 6
C68 C69 1.44(4) .
C69 C70 1.38(4) .
C70 C70 1.20(6) 6
C71 C72 1.407(16) 6
C71 C72 1.407(16) .
C72 C73 1.28(4) .
C73 C74 1.30(3) .
C74 C73 1.30(3) 6
C75 C76 1.324(15) .
C75 C80 1.327(18) .
C76 C77 1.346(11) .
C77 C78 1.295(12) .
C78 C79 1.369(17) .
C79 C80 1.307(19) .
C81 C86 1.372(17) .
C81 C82 1.373(18) .
C82 C83 1.379(18) .
C86 C85 1.387(16) .
C83 C84 1.395(18) .
C84 C85 1.398(18) .
C87 C88 1.32(3) .
C87 C92 1.33(3) .
C88 C89 1.41(4) .
C89 C90 1.32(2) .
C90 C91 1.32(2) .
C91 C92 1.48(3) .
C93 C93 1.24(4) 6
C93 C94 1.42(2) .
C94 C95 1.29(2) .
C95 C95 1.31(4) 6
O1 Si2 1.6164(13) .
O1 Si1 1.6198(13) .
O2 Si1 1.6166(7) .
O2 Si1 1.6166(7) 6
O3 Si1 1.6191(13) .
O3 Si2 1.6224(13) 2_655
O4 Si2 1.6183(7) .
O4 Si2 1.6183(7) 6
O5 Si3 1.6419(15) .
O6 Si4 1.6463(15) .
Si2 O3 1.6224(13) 2_655
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 -174.61(16) . .
C1 C2 C3 C8 -19.2(3) . .
C1 C2 C3 C4 157.8(2) . .
C8 C3 C4 C5 1.6(3) . .
C2 C3 C4 C5 -175.4(2) . .
C3 C4 C5 C6 -0.8(3) . .
C4 C5 C6 C7 -0.4(3) . .
C4 C5 C6 Si3 175.86(17) . .
C5 C6 C7 C8 0.9(3) . .
Si3 C6 C7 C8 -175.51(16) . .
C6 C7 C8 C3 -0.1(3) . .
C4 C3 C8 C7 -1.1(3) . .
C2 C3 C8 C7 175.84(19) . .
C14 C9 C10 C11 1.1(3) . .
Si3 C9 C10 C11 177.28(19) . .
C9 C10 C11 C12 -1.6(4) . .
C10 C11 C12 C13 0.9(4) . .
C11 C12 C13 C14 0.3(5) . .
C12 C13 C14 C9 -0.8(5) . .
C10 C9 C14 C13 0.1(4) . .
Si3 C9 C14 C13 -176.3(2) . .
C20 C15 C16 C17 0.5(4) . .
Si3 C15 C16 C17 -174.9(2) . .
C15 C16 C17 C18 -0.8(5) . .
C16 C17 C18 C19 0.2(5) . .
C17 C18 C19 C20 0.7(5) . .
C18 C19 C20 C15 -1.0(4) . .
C16 C15 C20 C19 0.4(4) . .
Si3 C15 C20 C19 175.8(2) . .
Si2 C21 C22 C23 177.28(17) . .
C21 C22 C23 C24 -163.3(2) . .
C21 C22 C23 C28 17.1(4) . .
C28 C23 C24 C25 -1.2(4) . .
C22 C23 C24 C25 179.2(2) . .
C23 C24 C25 C26 0.5(4) . .
C24 C25 C26 C27 0.3(4) . .
C24 C25 C26 Si4 -178.5(2) . .
C25 C26 C27 C28 -0.5(4) . .
Si4 C26 C27 C28 178.4(2) . .
C26 C27 C28 C23 -0.2(4) . .
C24 C23 C28 C27 1.0(4) . .
C22 C23 C28 C27 -179.4(2) . .
C34 C29 C30 C31 -1.6(5) . .
Si4 C29 C30 C31 -176.7(3) . .
C29 C30 C31 C32 3.1(7) . .
C30 C31 C32 C33 -2.5(7) . .
C31 C32 C33 C34 0.5(7) . .
C32 C33 C34 C29 1.0(5) . .
C30 C29 C34 C33 -0.5(4) . .
Si4 C29 C34 C33 174.7(3) . .
C40 C35 C36 C37 0.5(4) . .
Si4 C35 C36 C37 -177.3(2) . .
C35 C36 C37 C38 -0.4(4) . .
C36 C37 C38 C39 0.0(4) . .
C37 C38 C39 C40 0.2(5) . .
C36 C35 C40 C39 -0.2(4) . .
Si4 C35 C40 C39 177.4(2) . .
C38 C39 C40 C35 -0.1(4) . .
C46 C41 C42 C43 0.000(2) . .
C41 C42 C43 C44 0.000(1) . .
C42 C43 C44 C45 0.000(1) . .
C43 C44 C45 C46 0.000(2) . .
C42 C41 C46 C45 0.000(1) . .
C44 C45 C46 C41 0.000(1) . .
C52 C47 C48 C49 -2.9(8) . .
C47 C48 C49 C50 0.0(10) . .
C48 C49 C50 C51 3.0(11) . .
C49 C50 C51 C52 -3.1(10) . .
C48 C47 C52 C51 2.8(7) . .
C50 C51 C52 C47 0.3(9) . .
C53 C53 C54 C55 0.4(5) 6 .
C53 C54 C55 C55 -0.4(5) . 6
C56 C56 C57 C58 -3.0(6) 6 .
C56 C57 C58 C58 3.0(6) . 6
C59 C59 C60 C61 -2.4(5) 6 .
C59 C60 C61 C61 2.5(5) . 6
C63 C62 C63 C64 0.1(2) 2_655 .
C62 C63 C64 C65 -0.2(5) . .
C63 C64 C65 C64 0.1(2) . 2_655
C67 C66 C67 C67 0.000(2) 2_656 6_565
C68 C68 C69 C70 6(3) 6 .
C68 C69 C70 C70 -7(3) . 6
C72 C71 C72 C73 1(4) 6 .
C71 C72 C73 C74 -4(4) . .
C72 C73 C74 C73 6(5) . 6
C80 C75 C76 C77 4.2(14) . .
C75 C76 C77 C78 2.5(11) . .
C76 C77 C78 C79 -7.2(14) . .
C77 C78 C79 C80 6(2) . .
C78 C79 C80 C75 1(2) . .
C76 C75 C80 C79 -5.7(19) . .
C86 C81 C82 C83 0(2) . .
C82 C81 C86 C85 0(2) . .
C81 C82 C83 C84 1(3) . .
C82 C83 C84 C85 -2(3) . .
C81 C86 C85 C84 -2(4) . .
C83 C84 C85 C86 3(4) . .
C92 C87 C88 C89 0.0 . .
C87 C88 C89 C90 0.0 . .
C88 C89 C90 C91 0.0 . .
C89 C90 C91 C92 0.000(1) . .
C88 C87 C92 C91 0.000(1) . .
C90 C91 C92 C87 0.000(1) . .
C93 C93 C94 C95 0(2) 6 .
C93 C94 C95 C95 0(2) . 6
Si1 O2 Si1 O3 -45.1(3) 6 .
Si1 O2 Si1 O1 74.4(3) 6 .
Si1 O2 Si1 C1 -165.4(2) 6 .
Si2 O3 Si1 O2 72.74(18) 2_655 .
Si2 O3 Si1 O1 -46.05(18) 2_655 .
Si2 O3 Si1 C1 -166.23(16) 2_655 .
Si2 O1 Si1 O2 -43.58(19) . .
Si2 O1 Si1 O3 74.95(18) . .
Si2 O1 Si1 C1 -164.66(16) . .
C2 C1 Si1 O2 89.2(2) . .
C2 C1 Si1 O3 -30.4(2) . .
C2 C1 Si1 O1 -150.91(18) . .
Si1 O1 Si2 O4 44.12(19) . .
Si1 O1 Si2 O3 -74.90(18) . 2_655
Si1 O1 Si2 C21 165.58(16) . .
Si2 O4 Si2 O1 -74.4(3) 6 .
Si2 O4 Si2 O3 45.0(3) 6 2_655
Si2 O4 Si2 C21 164.3(2) 6 .
C22 C21 Si2 O1 140.59(18) . .
C22 C21 Si2 O4 -98.8(2) . .
C22 C21 Si2 O3 20.6(2) . 2_655
C10 C9 Si3 O5 -107.36(19) . .
C14 C9 Si3 O5 68.8(2) . .
C10 C9 Si3 C15 131.83(19) . .
C14 C9 Si3 C15 -52.0(2) . .
C10 C9 Si3 C6 9.2(2) . .
C14 C9 Si3 C6 -174.69(18) . .
C16 C15 Si3 O5 -173.27(18) . .
C20 C15 Si3 O5 11.5(2) . .
C16 C15 Si3 C9 -51.7(2) . .
C20 C15 Si3 C9 133.10(19) . .
C16 C15 Si3 C6 71.6(2) . .
C20 C15 Si3 C6 -103.6(2) . .
C7 C6 Si3 O5 -11.82(19) . .
C5 C6 Si3 O5 172.02(17) . .
C7 C6 Si3 C9 -131.44(17) . .
C5 C6 Si3 C9 52.4(2) . .
C7 C6 Si3 C15 105.72(18) . .
C5 C6 Si3 C15 -70.4(2) . .
C30 C29 Si4 O6 118.3(3) . .
C34 C29 Si4 O6 -56.6(2) . .
C30 C29 Si4 C26 2.4(3) . .
C34 C29 Si4 C26 -172.5(2) . .
C30 C29 Si4 C35 -120.7(3) . .
C34 C29 Si4 C35 64.4(2) . .
C27 C26 Si4 O6 135.11(19) . .
C25 C26 Si4 O6 -46.1(2) . .
C27 C26 Si4 C29 -107.4(2) . .
C25 C26 Si4 C29 71.4(2) . .
C27 C26 Si4 C35 17.7(2) . .
C25 C26 Si4 C35 -163.5(2) . .
C36 C35 Si4 O6 -51.97(19) . .
C40 C35 Si4 O6 130.43(19) . .
C36 C35 Si4 C29 -172.55(17) . .
C40 C35 Si4 C29 9.8(2) . .
C36 C35 Si4 C26 63.3(2) . .
C40 C35 Si4 C26 -114.3(2) . .
