#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/22/8102248.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_8102248
loop_
_publ_author_name
'Osamu Morikawa'
'Misao Nakamura'
'Kazuhiro Kobayashi'
'Hisatoshi Konishi'
_publ_section_title
;
 Crystal structure of
 14,16,34,36,54,56,74,76-octakis(trimethylsilyloxy)-1,3,5,7(1,3)tetrabenzenacyclooctaphane,
 C28H16[OSi(CH3)3]8
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              95
_journal_volume                  223
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H88 O8 Si8'
_chemical_formula_sum            'C52 H88 O8 Si8'
_chemical_formula_weight         1065.94
_chemical_name_systematic
;
 1⁴,1⁶,3⁴,3⁶,5⁴,5⁶,7⁴,7⁶-octakis(trimethylsilyloxy)-
 1,3,5,7(1,3)tetrabenzenacyclooctaphane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 94.449(3)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            4
_cell_length_a                   18.2222(13)
_cell_length_b                   12.9560(9)
_cell_length_c                   27.1992(13)
_cell_measurement_reflns_used    35494
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_measurement_wavelength     0.71075
_cell_volume                     6402.0(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       omega/phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            50606
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00060(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         14608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0609P)²+2.0169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                11448
_reflns_number_total             14608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2205.cff
_cod_data_source_block           tmsores
_cod_original_sg_symbol_H-M      'P 1 2(1)/a 1'
_cod_database_code               8102248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29890(9) 0.16800(13) 0.32344(6) 0.0275(3) Uani 1 4 e d . . .
H1 H 0.2778 0.201 0.2954 0.033 Uiso 1 4 e calc R . .
C2 C 0.35079(9) 0.09128(12) 0.31731(6) 0.0265(3) Uani 1 4 e d . . .
C3 C 0.38307(9) 0.04403(13) 0.35975(6) 0.0295(3) Uani 1 4 e d . . .
C4 C 0.36225(10) 0.07181(14) 0.40603(6) 0.0318(4) Uani 1 4 e d . . .
H4 H 0.3839 0.0396 0.434 0.038 Uiso 1 4 e calc R . .
C5 C 0.30941(10) 0.14721(13) 0.41061(6) 0.0279(3) Uani 1 4 e d . . .
C6 C 0.27673(9) 0.19820(12) 0.36930(6) 0.0260(3) Uani 1 4 e d . . .
C7 C 0.21913(9) 0.28141(13) 0.37367(6) 0.0280(3) Uani 1 4 e d . . .
H7A H 0.1708 0.2515 0.3659 0.034 Uiso 1 4 e calc R . .
H7B H 0.2214 0.3051 0.4076 0.034 Uiso 1 4 e calc R . .
C8 C 0.18012(9) 0.39179(12) 0.29867(6) 0.0263(3) Uani 1 4 e d . . .
H8 H 0.1414 0.3461 0.2915 0.032 Uiso 1 4 e calc R . .
C9 C 0.22802(9) 0.37305(12) 0.34045(5) 0.0258(3) Uani 1 4 e d . . .
C10 C 0.28497(9) 0.44325(13) 0.35072(5) 0.0272(3) Uani 1 4 e d . . .
C11 C 0.29379(10) 0.52785(13) 0.32028(6) 0.0303(4) Uani 1 4 e d . . .
H11 H 0.3317 0.5746 0.3279 0.036 Uiso 1 4 e calc R . .
C12 C 0.24591(10) 0.54263(12) 0.27844(6) 0.0277(3) Uani 1 4 e d . . .
C13 C 0.18739(9) 0.47534(12) 0.26722(5) 0.0256(3) Uani 1 4 e d . . .
C14 C 0.13368(9) 0.49446(13) 0.22293(5) 0.0279(3) Uani 1 4 e d . . .
H14A H 0.1177 0.5658 0.2234 0.033 Uiso 1 4 e calc R . .
H14B H 0.0907 0.4513 0.2256 0.033 Uiso 1 4 e calc R . .
C15 C 0.20667(10) 0.38403(13) 0.16730(6) 0.0287(3) Uani 1 4 e d . . .
H15 H 0.2136 0.3378 0.1934 0.034 Uiso 1 4 e calc R . .
C16 C 0.16557(9) 0.47265(12) 0.17399(6) 0.0269(3) Uani 1 4 e d . . .
C17 C 0.15505(10) 0.54031(12) 0.13422(6) 0.0286(3) Uani 1 4 e d . . .
C18 C 0.18796(11) 0.52156(13) 0.09048(6) 0.0343(4) Uani 1 4 e d . . .
H18 H 0.1822 0.5688 0.0647 0.041 Uiso 1 4 e calc R . .
C19 C 0.22907(11) 0.43333(13) 0.08523(6) 0.0329(4) Uani 1 4 e d . . .
C20 C 0.23789(10) 0.36101(13) 0.12349(6) 0.0292(4) Uani 1 4 e d . . .
C21 C 0.28056(11) 0.26291(13) 0.11548(6) 0.0331(4) Uani 1 4 e d . . .
H21A H 0.266 0.2366 0.0828 0.04 Uiso 1 4 e calc R . .
H21B H 0.3326 0.2796 0.1165 0.04 Uiso 1 4 e calc R . .
C22 C 0.32376(10) 0.15694(12) 0.19053(6) 0.0282(3) Uani 1 4 e d . . .
H22 H 0.3668 0.1959 0.1925 0.034 Uiso 1 4 e calc R . .
C23 C 0.26965(10) 0.17877(12) 0.15273(6) 0.0285(3) Uani 1 4 e d . . .
C24 C 0.20546(10) 0.12067(13) 0.15076(6) 0.0291(4) Uani 1 4 e d . . .
C25 C 0.19698(10) 0.04080(13) 0.18416(6) 0.0293(3) Uani 1 4 e d . . .
H25 H 0.1546 0.0006 0.1817 0.035 Uiso 1 4 e calc R . .
C26 C 0.25232(9) 0.02134(12) 0.22131(6) 0.0264(3) Uani 1 4 e d . . .
C27 C 0.31652(9) 0.08002(12) 0.22534(6) 0.0265(3) Uani 1 4 e d . . .
C28 C 0.37457(10) 0.06034(14) 0.26691(6) 0.0299(4) Uani 1 4 e d . . .
H28A H 0.4187 0.0984 0.2606 0.036 Uiso 1 4 e calc R . .
H28B H 0.3868 -0.0125 0.2675 0.036 Uiso 1 4 e calc R . .
C29 C 0.56531(14) -0.1325(2) 0.34715(9) 0.0635(7) Uani 1 4 e d . . .
H29A H 0.5732 -0.0927 0.3182 0.095 Uiso 1 4 e calc R . .
H29B H 0.5393 -0.1947 0.3377 0.095 Uiso 1 4 e calc R . .
H29C H 0.6119 -0.1496 0.364 0.095 Uiso 1 4 e calc R . .
C30 C 0.4947(2) -0.1319(2) 0.44349(10) 0.0901(11) Uani 1 4 e d . . .
H30A H 0.466 -0.0919 0.4647 0.135 Uiso 1 4 e calc R . .
H30B H 0.5411 -0.1492 0.4606 0.135 Uiso 1 4 e calc R . .
H30C H 0.4687 -0.194 0.434 0.135 Uiso 1 4 e calc R . .
C31 C 0.55483(15) 0.0696(2) 0.40562(12) 0.0800(9) Uani 1 4 e d . . .
H31A H 0.5625 0.1081 0.3763 0.12 Uiso 1 4 e calc R . .
H31B H 0.6013 0.0575 0.4238 0.12 Uiso 1 4 e calc R . .
H31C H 0.5235 0.108 0.4257 0.12 Uiso 1 4 e calc R . .
C32 C 0.26152(17) -0.03261(18) 0.49251(10) 0.0654(7) Uani 1 4 e d . . .
H32A H 0.2549 -0.061 0.4599 0.098 Uiso 1 4 e calc R . .
H32B H 0.231 -0.0691 0.5139 0.098 Uiso 1 4 e calc R . .
H32C H 0.3122 -0.0393 0.5047 0.098 Uiso 1 4 e calc R . .
C33 C 0.24625(17) 0.1644(2) 0.55212(8) 0.0675(8) Uani 1 4 e d . . .
H33A H 0.2961 0.1559 0.5657 0.101 Uiso 1 4 e calc R . .
H33B H 0.2134 0.1316 0.5732 0.101 Uiso 1 4 e calc R . .
H33C H 0.2348 0.2367 0.5496 0.101 Uiso 1 4 e calc R . .
C34 C 0.14110(14) 0.1181(3) 0.46224(10) 0.0780(9) Uani 1 4 e d . . .
H34A H 0.1379 0.0862 0.4303 0.117 Uiso 1 4 e calc R . .
H34B H 0.1286 0.1898 0.4589 0.117 Uiso 1 4 e calc R . .
H34C H 0.1076 0.0848 0.4827 0.117 Uiso 1 4 e calc R . .
C35 C 0.45414(13) 0.33875(18) 0.35010(9) 0.0526(5) Uani 1 4 e d . . .
H35A H 0.445 0.3748 0.3194 0.079 Uiso 1 4 e calc R . .
H35B H 0.4286 0.2739 0.3484 0.079 Uiso 1 4 e calc R . .
H35C H 0.506 0.3267 0.3563 0.079 Uiso 1 4 e calc R . .
C36 C 0.43651(12) 0.35323(18) 0.46140(8) 0.0503(5) Uani 1 4 e d . . .
H36A H 0.4184 0.3966 0.4864 0.075 Uiso 1 4 e calc R . .
H36B H 0.4882 0.3415 0.4687 0.075 Uiso 1 4 e calc R . .
H36C H 0.4109 0.2884 0.4607 0.075 Uiso 1 4 e calc R . .
C37 C 0.46431(12) 0.54744(17) 0.40150(8) 0.0490(5) Uani 1 4 e d . . .
H37A H 0.4467 0.5874 0.4279 0.073 Uiso 1 4 e calc R . .
H37B H 0.4517 0.5815 0.3707 0.073 Uiso 1 4 e calc R . .
H37C H 0.5168 0.5405 0.4065 0.073 Uiso 1 4 e calc R . .
C38 C 0.39226(12) 0.73478(17) 0.26281(8) 0.0506(5) Uani 1 4 e d . . .
H38A H 0.4106 0.6908 0.2894 0.076 Uiso 1 4 e calc R . .
H38B H 0.367 0.7924 0.2759 0.076 Uiso 1 4 e calc R . .
H38C H 0.4326 0.7593 0.2453 0.076 Uiso 1 4 e calc R . .
C39 C 0.37252(14) 0.54266(17) 0.19873(10) 0.0579(6) Uani 1 4 e d . . .
H39A H 0.3901 0.5022 0.2268 0.087 Uiso 1 4 e calc R . .
H39B H 0.4132 0.5614 0.1801 0.087 Uiso 1 4 e calc R . .
H39C H 0.3377 0.503 0.1783 0.087 Uiso 1 4 e calc R . .
C40 C 0.29167(13) 0.74444(17) 0.16829(7) 0.0488(5) Uani 1 4 e d . . .
H40A H 0.2689 0.8044 0.1812 0.073 Uiso 1 4 e calc R . .
H40B H 0.256 0.7069 0.1475 0.073 Uiso 1 4 e calc R . .
H40C H 0.3315 0.7653 0.1494 0.073 Uiso 1 4 e calc R . .
C41 C 0.00223(13) 0.77406(16) 0.12362(8) 0.0485(5) Uani 1 4 e d . . .
H41A H 0.0332 0.8162 0.1049 0.073 Uiso 1 4 e calc R . .
H41B H 0.0096 0.7921 0.1579 0.073 Uiso 1 4 e calc R . .
H41C H -0.0484 0.7853 0.1123 0.073 Uiso 1 4 e calc R . .
C42 C -0.03151(12) 0.55013(18) 0.15073(8) 0.0503(5) Uani 1 4 e d . . .
H42A H -0.0177 0.4798 0.1454 0.075 Uiso 1 4 e calc R . .
H42B H -0.0824 0.5596 0.1398 0.075 Uiso 1 4 e calc R . .
H42C H -0.0241 0.5661 0.1852 0.075 Uiso 1 4 e calc R . .
C43 C 0.01721(13) 0.60213(19) 0.04933(7) 0.0520(5) Uani 1 4 e d . . .
H43A H 0.0472 0.6477 0.0315 0.078 Uiso 1 4 e calc R . .
H43B H -0.0333 0.6085 0.0367 0.078 Uiso 1 4 e calc R . .
H43C H 0.0333 0.5322 0.0454 0.078 Uiso 1 4 e calc R . .
C44 C 0.19271(14) 0.5098(2) -0.04262(8) 0.0654(7) Uani 1 4 e d . . .
H44A H 0.1626 0.5538 -0.0242 0.098 Uiso 1 4 e calc R . .
H44B H 0.167 0.4465 -0.0504 0.098 Uiso 1 4 e calc R . .
H44C H 0.2035 0.5439 -0.0726 0.098 Uiso 1 4 e calc R . .
C45 C 0.33774(16) 0.3960(2) -0.04043(9) 0.0652(7) Uani 1 4 e d . . .
H45A H 0.3828 0.3818 -0.0209 0.098 Uiso 1 4 e calc R . .
H45B H 0.3487 0.4295 -0.0705 0.098 Uiso 1 4 e calc R . .
H45C H 0.3122 0.3325 -0.048 0.098 Uiso 1 4 e calc R . .
C46 C 0.32842(14) 0.60055(19) 0.01536(8) 0.0563(6) Uani 1 4 e d . . .
H46A H 0.3731 0.5826 0.0345 0.084 Uiso 1 4 e calc R . .
H46B H 0.2977 0.6405 0.0352 0.084 Uiso 1 4 e calc R . .
H46C H 0.34 0.6403 -0.0128 0.084 Uiso 1 4 e calc R . .
C47 C 0.04856(14) 0.29054(18) 0.07795(9) 0.0574(6) Uani 1 4 e d . . .
H47A H 0.0793 0.3458 0.091 0.086 Uiso 1 4 e calc R . .
H47B H -0.0022 0.3109 0.0774 0.086 Uiso 1 4 e calc R . .
H47C H 0.0606 0.2749 0.045 0.086 Uiso 1 4 e calc R . .
C48 C 0.04542(14) 0.2044(2) 0.18193(8) 0.0618(6) Uani 1 4 e d . . .
H48A H 0.0535 0.1435 0.2018 0.093 Uiso 1 4 e calc R . .
H48B H -0.0047 0.2265 0.1831 0.093 Uiso 1 4 e calc R . .
H48C H 0.0779 0.2582 0.1945 0.093 Uiso 1 4 e calc R . .
C49 C 0.00444(14) 0.06844(19) 0.09234(11) 0.0665(7) Uani 1 4 e d . . .
H49A H 0.0123 0.0086 0.1129 0.1 Uiso 1 4 e calc R . .
H49B H 0.0164 0.0524 0.0594 0.1 Uiso 1 4 e calc R . .
H49C H -0.0462 0.089 0.0918 0.1 Uiso 1 4 e calc R . .
C50 C 0.12739(14) 0.02579(19) 0.30551(9) 0.0586(6) Uani 1 4 e d . . .
H50A H 0.1054 0.0605 0.2769 0.088 Uiso 1 4 e calc R . .
H50B H 0.1617 0.0712 0.3231 0.088 Uiso 1 4 e calc R . .
H50C H 0.0897 0.0062 0.3265 0.088 Uiso 1 4 e calc R . .
C51 C 0.11222(13) -0.17448(18) 0.24815(8) 0.0503(5) Uani 1 4 e d . . .
H51A H 0.0906 -0.1357 0.2206 0.075 Uiso 1 4 e calc R . .
H51B H 0.0741 -0.199 0.2677 0.075 Uiso 1 4 e calc R . .
H51C H 0.1388 -0.2322 0.2363 0.075 Uiso 1 4 e calc R . .
C52 C 0.21980(14) -0.1603(2) 0.34031(8) 0.0583(6) Uani 1 4 e d . . .
H52A H 0.2445 -0.2205 0.3294 0.087 Uiso 1 4 e calc R . .
H52B H 0.1828 -0.1806 0.3616 0.087 Uiso 1 4 e calc R . .
H52C H 0.2548 -0.1158 0.358 0.087 Uiso 1 4 e calc R . .
O1 O 0.24636(7) -0.05725(9) 0.25458(4) 0.0322(3) Uani 1 4 e d . . .
O2 O 0.15119(7) 0.14043(10) 0.11384(4) 0.0372(3) Uani 1 4 e d . . .
O3 O 0.26215(8) 0.41011(10) 0.04304(4) 0.0440(3) Uani 1 4 e d . . .
O4 O 0.11349(7) 0.62864(9) 0.13781(4) 0.0306(3) Uani 1 4 e d . . .
O5 O 0.25318(7) 0.62675(9) 0.24816(4) 0.0330(3) Uani 1 4 e d . . .
O6 O 0.32992(7) 0.42925(10) 0.39322(4) 0.0337(3) Uani 1 4 e d . . .
O7 O 0.29106(7) 0.17357(9) 0.45752(4) 0.0310(3) Uani 1 4 e d . . .
O8 O 0.43436(7) -0.03194(10) 0.35434(5) 0.0403(3) Uani 1 4 e d . . .
Si6 Si 0.42106(3) 0.41735(4) 0.400580(19) 0.03510(12) Uani 1 4 e d . . .
Si5 Si 0.32748(3) 0.66081(4) 0.219906(19) 0.03619(12) Uani 1 4 e d . . .
Si7 Si 0.23555(3) 0.10555(4) 0.490738(17) 0.03352(12) Uani 1 4 e d . . .
Si1 Si 0.17609(3) -0.09079(4) 0.286337(17) 0.03434(12) Uani 1 4 e d . . .
Si4 Si 0.02571(3) 0.63678(4) 0.115572(17) 0.03262(12) Uani 1 4 e d . . .
Si2 Si 0.06380(3) 0.17508(4) 0.117247(19) 0.03760(13) Uani 1 4 e d . . .
Si8 Si 0.51066(3) -0.05630(4) 0.388315(19) 0.03917(13) Uani 1 4 e d . . .
Si3 Si 0.27929(3) 0.48134(4) -0.005562(17) 0.03848(13) Uani 1 4 e 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C2 C1 C6 123.62(15) . . ?
C2 C1 H1 118.2 . . ?
C6 C1 H1 118.2 . . ?
C1 C2 C3 117.48(14) . . ?
C1 C2 C28 122.64(14) . . ?
C3 C2 C28 119.86(15) . . ?
O8 C3 C4 121.23(15) . . ?
O8 C3 C2 118.20(15) . . ?
C4 C3 C2 120.55(15) . . ?
C5 C4 C3 120.34(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 O7 118.42(14) . . ?
C4 C5 C6 121.18(15) . . ?
O7 C5 C6 120.37(15) . . ?
C5 C6 C1 116.82(15) . . ?
C5 C6 C7 121.89(14) . . ?
C1 C6 C7 121.29(14) . . ?
C9 C7 C6 113.94(13) . . ?
C9 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C9 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 123.41(16) . . ?
C13 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
C10 C9 C8 117.27(15) . . ?
C10 C9 C7 120.48(14) . . ?
C8 C9 C7 122.26(15) . . ?
O6 C10 C11 121.02(15) . . ?
O6 C10 C9 117.94(14) . . ?
C11 C10 C9 120.96(15) . . ?
C10 C11 C12 120.06(16) . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
O5 C12 C11 120.91(15) . . ?
O5 C12 C13 118.13(14) . . ?
C11 C12 C13 120.91(15) . . ?
C12 C13 C8 117.37(15) . . ?
C12 C13 C14 120.61(14) . . ?
C8 C13 C14 122.01(15) . . ?
C13 C14 C16 113.53(14) . . ?
C13 C14 H14A 108.9 . . ?
C16 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C16 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C20 123.31(15) . . ?
C16 C15 H15 118.3 . . ?
C20 C15 H15 118.3 . . ?
C15 C16 C17 117.43(14) . . ?
C15 C16 C14 120.98(14) . . ?
C17 C16 C14 121.59(15) . . ?
O4 C17 C16 120.66(14) . . ?
O4 C17 C18 118.65(14) . . ?
C16 C17 C18 120.67(16) . . ?
C19 C18 C17 120.36(15) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
O3 C19 C18 123.09(15) . . ?
O3 C19 C20 116.29(15) . . ?
C18 C19 C20 120.61(15) . . ?
C15 C20 C19 117.50(15) . . ?
C15 C20 C21 123.48(14) . . ?
C19 C20 C21 119.02(14) . . ?
C23 C21 C20 114.38(13) . . ?
C23 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C23 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C27 C22 C23 123.26(16) . . ?
C27 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 117.59(15) . . ?
C24 C23 C21 121.27(16) . . ?
C22 C23 C21 121.14(16) . . ?
O2 C24 C23 118.84(15) . . ?
O2 C24 C25 120.25(16) . . ?
C23 C24 C25 120.86(15) . . ?
C26 C25 C24 119.76(16) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
O1 C26 C27 117.54(14) . . ?
O1 C26 C25 121.50(15) . . ?
C27 C26 C25 120.95(15) . . ?
C22 C27 C26 117.52(15) . . ?
C22 C27 C28 122.30(16) . . ?
C26 C27 C28 120.17(14) . . ?
C27 C28 C2 113.46(14) . . ?
C27 C28 H28A 108.9 . . ?
C2 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C2 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
Si8 C29 H29A 109.5 . . ?
Si8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si8 C30 H30A 109.5 . . ?
Si8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si8 C31 H31A 109.5 . . ?
Si8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si7 C32 H32A 109.5 . . ?
Si7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si7 C34 H34A 109.5 . . ?
Si7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si5 C38 H38A 109.5 . . ?
Si5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si5 C40 H40A 109.5 . . ?
Si5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 O1 Si1 129.96(11) . . ?
C24 O2 Si2 130.20(11) . . ?
C19 O3 Si3 131.79(12) . . ?
C17 O4 Si4 122.87(11) . . ?
C12 O5 Si5 127.14(11) . . ?
C10 O6 Si6 129.54(11) . . ?
C5 O7 Si7 124.78(11) . . ?
C3 O8 Si8 129.22(11) . . ?
O6 Si6 C35 109.98(9) . . ?
O6 Si6 C36 103.29(9) . . ?
C35 Si6 C36 112.37(11) . . ?
O6 Si6 C37 109.60(9) . . ?
C35 Si6 C37 110.31(11) . . ?
C36 Si6 C37 111.07(10) . . ?
O5 Si5 C39 108.68(8) . . ?
O5 Si5 C40 104.68(9) . . ?
C39 Si5 C40 112.76(11) . . ?
O5 Si5 C38 110.22(9) . . ?
C39 Si5 C38 110.27(12) . . ?
C40 Si5 C38 110.08(10) . . ?
O7 Si7 C33 104.39(9) . . ?
O7 Si7 C34 108.26(9) . . ?
C33 Si7 C34 112.16(15) . . ?
O7 Si7 C32 111.23(9) . . ?
C33 Si7 C32 111.72(13) . . ?
C34 Si7 C32 108.98(15) . . ?
O1 Si1 C50 109.89(9) . . ?
O1 Si1 C52 103.81(9) . . ?
C50 Si1 C52 111.15(12) . . ?
O1 Si1 C51 109.81(9) . . ?
C50 Si1 C51 110.04(12) . . ?
C52 Si1 C51 111.96(11) . . ?
O4 Si4 C41 104.03(9) . . ?
O4 Si4 C42 109.71(8) . . ?
C41 Si4 C42 112.25(11) . . ?
O4 Si4 C43 110.04(9) . . ?
C41 Si4 C43 110.26(10) . . ?
C42 Si4 C43 110.38(11) . . ?
O2 Si2 C47 106.72(10) . . ?
O2 Si2 C49 108.24(10) . . ?
C47 Si2 C49 109.60(12) . . ?
O2 Si2 C48 110.61(9) . . ?
C47 Si2 C48 110.66(12) . . ?
C49 Si2 C48 110.89(13) . . ?
O8 Si8 C30 112.51(13) . . ?
O8 Si8 C29 103.62(9) . . ?
C30 Si8 C29 109.82(13) . . ?
O8 Si8 C31 107.74(12) . . ?
C30 Si8 C31 110.69(16) . . ?
C29 Si8 C31 112.28(13) . . ?
O3 Si3 C44 109.91(10) . . ?
O3 Si3 C45 103.16(9) . . ?
C44 Si3 C45 110.01(13) . . ?
O3 Si3 C46 109.57(9) . . ?
C44 Si3 C46 111.98(13) . . ?
C45 Si3 C46 111.86(12) . . ?
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
C1 C2 1.391(2) . ?
C1 C6 1.397(2) . ?
C1 H1 0.93 . ?
C2 C3 1.396(2) . ?
C2 C28 1.523(2) . ?
C3 O8 1.373(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.384(2) . ?
C4 H4 0.93 . ?
C5 O7 1.3865(19) . ?
C5 C6 1.396(2) . ?
C6 C7 1.516(2) . ?
C7 C9 1.508(2) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 C13 1.393(2) . ?
C8 C9 1.399(2) . ?
C8 H8 0.93 . ?
C9 C10 1.392(2) . ?
C10 O6 1.3759(19) . ?
C10 C11 1.391(2) . ?
C11 C12 1.392(2) . ?
C11 H11 0.93 . ?
C12 O5 1.3786(19) . ?
C12 C13 1.393(2) . ?
C13 C14 1.512(2) . ?
C14 C16 1.520(2) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C16 1.391(2) . ?
C15 C20 1.392(2) . ?
C15 H15 0.93 . ?
C16 C17 1.394(2) . ?
C17 O4 1.380(2) . ?
C17 C18 1.395(2) . ?
C18 C19 1.380(2) . ?
C18 H18 0.93 . ?
C19 O3 1.370(2) . ?
C19 C20 1.400(2) . ?
C20 C21 1.515(2) . ?
C21 C23 1.512(2) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C27 1.388(2) . ?
C22 C23 1.397(2) . ?
C22 H22 0.93 . ?
C23 C24 1.389(3) . ?
C24 O2 1.378(2) . ?
C24 C25 1.394(2) . ?
C25 C26 1.394(2) . ?
C25 H25 0.93 . ?
C26 O1 1.3721(19) . ?
C26 C27 1.392(2) . ?
C27 C28 1.509(2) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 Si8 1.842(2) . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 Si8 1.834(3) . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 Si8 1.863(3) . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 Si7 1.851(2) . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 Si7 1.832(2) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 Si7 1.839(3) . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 Si6 1.848(2) . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 Si6 1.853(2) . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 Si6 1.860(2) . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 Si5 1.860(2) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 Si5 1.850(2) . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 Si5 1.852(2) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 Si4 1.846(2) . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 Si4 1.848(2) . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C43 Si4 1.8517(19) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C44 Si3 1.842(2) . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 Si3 1.847(2) . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 Si3 1.853(2) . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 Si2 1.847(2) . ?
C47 H47A 0.96 . ?
C47 H47B 0.96 . ?
C47 H47C 0.96 . ?
C48 Si2 1.856(2) . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C49 Si2 1.850(2) . ?
C49 H49A 0.96 . ?
C49 H49B 0.96 . ?
C49 H49C 0.96 . ?
C50 Si1 1.847(2) . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 Si1 1.850(2) . ?
C51 H51A 0.96 . ?
C51 H51B 0.96 . ?
C51 H51C 0.96 . ?
C52 Si1 1.849(2) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
O1 Si1 1.6572(13) . ?
O2 Si2 1.6640(14) . ?
O3 Si3 1.6615(12) . ?
O4 Si4 1.6689(13) . ?
O5 Si5 1.6673(13) . ?
O6 Si6 1.6645(13) . ?
O7 Si7 1.6606(13) . ?
O8 Si8 1.6393(13) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653928
