# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_AF2a_1 _database_code_depnum_ccdc_archive 'CCDC 618041' _audit_creation_method 'ct.exe (M. K\"ockerling, 1996)' _chemical_name_systematic ; 4,4-Dimethyl-(1 RS, 7 SR)-2,6-Dioxa-3,3,5,5-tetrakis (trimethylsilyl)-3,4,5-trisila-cis-bicyclo[5.3.1]undecane ; _chemical_melting_point 421 _chemical_formula_moiety 'C20 H52 O2 Si7' _chemical_formula_sum 'C20 H52 O2 Si7' _chemical_formula_weight 521.25 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' 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' _cell_length_a 11.0842(9) _cell_length_b 30.120(3) _cell_length_c 10.5929(9) _cell_angle_alpha 90.00 _cell_angle_beta 107.816(3) _cell_angle_gamma 90.00 _cell_volume 3366.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 243(2) _cell_measurement_reflns_used 8463 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 29.71 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.80 _exptl_crystal_size_min 0.50 _exptl_crystal_density_diffrn 1.028 _exptl_crystal_F_000 1144 _exptl_absorpt_coefficient_mu 0.297 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8949 _exptl_absorpt_correction_T_max 1.0000 _diffrn_ambient_temperature 243(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 87851 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_sigmaI/netI 0.0250 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -43 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 32.35 _reflns_number_total 10829 _reflns_number_gt 7773 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+2.0160P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 10829 _refine_ls_number_parameters 317 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0815 _refine_ls_R_factor_gt 0.0574 _refine_ls_wR_factor_ref 0.1557 _refine_ls_wR_factor_gt 0.1432 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _diffrn_measured_fraction_theta_max 0.900 _diffrn_reflns_theta_full 32.35 _diffrn_measured_fraction_theta_full 0.900 _refine_diff_density_max 0.825 _refine_diff_density_min -0.378 _refine_diff_density_rms 0.054 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 -0.22368(7) 0.04480(2) 0.60517(7) 0.05835(18) Uani 1 1 d . . . Si2 Si -0.15211(5) 0.116001(19) 0.68700(5) 0.03815(12) Uani 1 1 d . A . Si3 Si 0.05825(5) 0.12955(2) 0.68794(5) 0.04769(15) Uani 1 1 d . . . Si4 Si 0.19151(5) 0.131546(18) 0.91037(5) 0.03786(12) Uani 1 1 d . A . Si5 Si 0.32246(6) 0.06875(2) 0.96871(8) 0.05969(18) Uani 1 1 d . . . Si6 Si -0.28802(7) 0.16967(3) 0.55542(7) 0.0654(2) Uani 1 1 d . . . Si7 Si 0.31765(6) 0.19624(2) 0.94754(7) 0.05451(16) Uani 1 1 d . . . O1 O -0.16373(15) 0.11449(7) 0.83943(14) 0.0609(4) Uani 1 1 d . . . O2 O 0.10933(14) 0.13001(6) 1.01751(14) 0.0556(4) Uani 1 1 d . . . C1 C -0.1819(2) 0.14846(10) 0.9172(3) 0.0468(6) Uani 0.801(3) 1 d P A 1 H1A H -0.2571 0.1656 0.8657 0.056 Uiso 0.801(3) 1 calc PR A 1 C2 C -0.0692(3) 0.17967(9) 0.9569(3) 0.0497(6) Uani 0.801(3) 1 d P A 1 H2A H -0.0960 0.2075 0.9879 0.060 Uiso 0.801(3) 1 calc PR A 1 H2B H -0.0445 0.1865 0.8778 0.060 Uiso 0.801(3) 1 calc PR A 1 C3 C 0.0469(3) 0.16260(10) 1.0640(3) 0.0522(7) Uani 0.801(3) 1 d P A 1 H3A H 0.1058 0.1877 1.0970 0.063 Uiso 0.801(3) 1 calc PR A 1 C4 C 0.0072(9) 0.1441(4) 1.1777(8) 0.071(2) Uani 0.801(3) 1 d P A 1 H4A H 0.0816 0.1311 1.2428 0.085 Uiso 0.801(3) 1 calc PR A 1 H4B H -0.0228 0.1686 1.2212 0.085 Uiso 0.801(3) 1 calc PR A 1 C5 C -0.0931(3) 0.11002(12) 1.1383(3) 0.0653(9) Uani 0.801(3) 1 d P A 1 H5A H -0.1135 0.0993 1.2167 0.078 Uiso 0.801(3) 1 calc PR A 1 H5B H -0.0635 0.0848 1.0975 0.078 Uiso 0.801(3) 1 calc PR A 1 C6 C -0.2087(7) 0.1297(4) 1.0418(7) 0.062(3) Uani 0.801(3) 1 d P A 1 H6A H -0.2410 0.1535 1.0855 0.075 Uiso 0.801(3) 1 calc PR A 1 H6B H -0.2746 0.1068 1.0147 0.075 Uiso 0.801(3) 1 calc PR A 1 C1' C -0.1660(10) 0.1014(4) 0.9387(9) 0.047(2) Uani 0.199(3) 1 d P A 2 H1'A H -0.2268 0.0764 0.9166 0.056 Uiso 0.199(3) 1 calc PR A 2 C2' C -0.0378(9) 0.0796(3) 0.9978(9) 0.042(2) Uani 0.199(3) 1 d P A 2 H2'A H -0.0490 0.0538 1.0493 0.051 Uiso 0.199(3) 1 calc PR A 2 H2'B H -0.0091 0.0686 0.9248 0.051 Uiso 0.199(3) 1 calc PR A 2 C3' C 0.0661(10) 0.1082(3) 1.0859(8) 0.043(2) Uani 0.199(3) 1 d P A 2 H3'A H 0.1341 0.0876 1.1345 0.051 Uiso 0.199(3) 1 calc PR A 2 C4' C 0.029(3) 0.1380(12) 1.200(3) 0.047(5) Uani 0.199(3) 1 d P A 2 H4'A H 0.0209 0.1192 1.2721 0.057 Uiso 0.199(3) 1 calc PR A 2 H4'B H 0.0932 0.1609 1.2363 0.057 Uiso 0.199(3) 1 calc PR A 2 C5' C -0.1004(14) 0.1591(5) 1.1210(12) 0.065(4) Uani 0.199(3) 1 d P A 2 H5'A H -0.0832 0.1821 1.0634 0.078 Uiso 0.199(3) 1 calc PR A 2 H5'B H -0.1337 0.1741 1.1853 0.078 Uiso 0.199(3) 1 calc PR A 2 C6' C -0.209(2) 0.1291(14) 1.033(3) 0.063(12) Uani 0.199(3) 1 d P A 2 H6'A H -0.2397 0.1096 1.0905 0.076 Uiso 0.199(3) 1 calc PR A 2 H6'B H -0.2792 0.1479 0.9832 0.076 Uiso 0.199(3) 1 calc PR A 2 C7 C -0.1127(4) -0.00014(10) 0.6926(3) 0.0920(10) Uani 1 1 d . . . H7A H -0.1457 -0.0287 0.6558 0.138 Uiso 1 1 calc R . . H7B H -0.1046 0.0005 0.7863 0.138 Uiso 1 1 calc R . . H7C H -0.0302 0.0046 0.6809 0.138 Uiso 1 1 calc R . . C8 C -0.2471(4) 0.04093(12) 0.4235(3) 0.0904(10) Uani 1 1 d . . . H8A H -0.2764 0.0114 0.3925 0.136 Uiso 1 1 calc R . . H8B H -0.1674 0.0468 0.4064 0.136 Uiso 1 1 calc R . . H8C H -0.3096 0.0626 0.3770 0.136 Uiso 1 1 calc R . . C9 C -0.3783(3) 0.03501(14) 0.6373(4) 0.1072(13) Uani 1 1 d . . . H9A H -0.4103 0.0059 0.6046 0.161 Uiso 1 1 calc R . . H9B H -0.4388 0.0575 0.5920 0.161 Uiso 1 1 calc R . . H9C H -0.3660 0.0366 0.7318 0.161 Uiso 1 1 calc R . . C10 C 0.1120(3) 0.08634(14) 0.5891(3) 0.0992(13) Uani 1 1 d . . . H10A H 0.0557 0.0863 0.4987 0.149 Uiso 1 1 calc R . . H10B H 0.1104 0.0574 0.6285 0.149 Uiso 1 1 calc R . . H10C H 0.1976 0.0930 0.5891 0.149 Uiso 1 1 calc R . . C11 C 0.0699(3) 0.18384(14) 0.6023(3) 0.1043(13) Uani 1 1 d . . . H11A H 0.0150 0.1828 0.5114 0.156 Uiso 1 1 calc R . . H11B H 0.1567 0.1885 0.6032 0.156 Uiso 1 1 calc R . . H11C H 0.0438 0.2081 0.6486 0.156 Uiso 1 1 calc R . . C12 C 0.2269(3) 0.01699(10) 0.9534(4) 0.0875(9) Uani 1 1 d . . . H12A H 0.2833 -0.0084 0.9778 0.131 Uiso 1 1 calc R . . H12B H 0.1732 0.0137 0.8625 0.131 Uiso 1 1 calc R . . H12C H 0.1747 0.0187 1.0118 0.131 Uiso 1 1 calc R . . C13 C 0.4242(4) 0.07446(13) 1.1444(4) 0.1198(16) Uani 1 1 d . . . H13A H 0.4787 0.0487 1.1693 0.180 Uiso 1 1 calc R . . H13B H 0.3710 0.0767 1.2018 0.180 Uiso 1 1 calc R . . H13C H 0.4759 0.1010 1.1535 0.180 Uiso 1 1 calc R . . C14 C 0.4287(3) 0.06273(12) 0.8619(5) 0.1032(13) Uani 1 1 d . . . H14A H 0.4811 0.0365 0.8886 0.155 Uiso 1 1 calc R . . H14B H 0.4823 0.0888 0.8718 0.155 Uiso 1 1 calc R . . H14C H 0.3775 0.0598 0.7699 0.155 Uiso 1 1 calc R . . C15 C -0.2636(3) 0.17061(15) 0.3875(3) 0.1045(13) Uani 1 1 d . . . H15A H -0.3192 0.1926 0.3322 0.157 Uiso 1 1 calc R . . H15B H -0.2827 0.1416 0.3467 0.157 Uiso 1 1 calc R . . H15C H -0.1762 0.1782 0.3971 0.157 Uiso 1 1 calc R . . C16 C -0.2584(4) 0.22671(11) 0.6282(4) 0.1095(13) Uani 1 1 d . . . H16A H -0.3166 0.2475 0.5703 0.164 Uiso 1 1 calc R . . H16B H -0.1720 0.2354 0.6373 0.164 Uiso 1 1 calc R . . H16C H -0.2714 0.2268 0.7147 0.164 Uiso 1 1 calc R . . C17 C -0.4593(3) 0.15543(15) 0.5308(4) 0.1065(13) Uani 1 1 d . . . H17A H -0.5132 0.1780 0.4762 0.160 Uiso 1 1 calc R . . H17B H -0.4744 0.1542 0.6162 0.160 Uiso 1 1 calc R . . H17C H -0.4785 0.1268 0.4872 0.160 Uiso 1 1 calc R . . C18 C 0.4353(3) 0.19253(11) 0.8537(4) 0.0804(9) Uani 1 1 d . . . H18A H 0.4870 0.2192 0.8692 0.121 Uiso 1 1 calc R . . H18B H 0.3909 0.1897 0.7597 0.121 Uiso 1 1 calc R . . H18C H 0.4890 0.1668 0.8835 0.121 Uiso 1 1 calc R . . C19 C 0.2248(3) 0.24880(9) 0.8980(4) 0.0855(9) Uani 1 1 d . . . H19A H 0.2823 0.2739 0.9160 0.128 Uiso 1 1 calc R . . H19B H 0.1655 0.2519 0.9484 0.128 Uiso 1 1 calc R . . H19C H 0.1787 0.2478 0.8041 0.128 Uiso 1 1 calc R . . C20 C 0.4056(4) 0.20129(13) 1.1285(3) 0.1019(12) Uani 1 1 d . . . H20A H 0.4575 0.2279 1.1437 0.153 Uiso 1 1 calc R . . H20B H 0.4594 0.1755 1.1572 0.153 Uiso 1 1 calc R . . H20C H 0.3456 0.2031 1.1784 0.153 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.0588(4) 0.0624(4) 0.0488(3) -0.0127(3) 0.0089(3) -0.0105(3) Si2 0.0332(2) 0.0495(3) 0.0299(2) -0.0009(2) 0.00695(18) 0.0053(2) Si3 0.0385(3) 0.0725(4) 0.0332(2) 0.0012(2) 0.0125(2) -0.0006(3) Si4 0.0313(2) 0.0449(3) 0.0363(2) -0.0020(2) 0.00870(18) 0.0014(2) Si5 0.0434(3) 0.0535(4) 0.0712(4) 0.0003(3) 0.0012(3) 0.0100(3) Si6 0.0592(4) 0.0856(5) 0.0496(3) 0.0160(3) 0.0138(3) 0.0341(4) Si7 0.0467(3) 0.0540(3) 0.0643(4) -0.0090(3) 0.0192(3) -0.0095(3) O1 0.0457(8) 0.1023(13) 0.0362(7) -0.0093(8) 0.0147(6) -0.0045(8) O2 0.0428(8) 0.0889(12) 0.0358(7) -0.0025(7) 0.0129(6) 0.0039(7) C1 0.0385(12) 0.0614(16) 0.0425(12) -0.0025(11) 0.0155(10) 0.0077(11) C2 0.0587(16) 0.0487(14) 0.0487(14) -0.0089(11) 0.0268(12) 0.0036(12) C3 0.0496(14) 0.0695(18) 0.0393(12) -0.0146(12) 0.0161(11) -0.0062(12) C4 0.057(4) 0.125(6) 0.027(3) -0.006(3) 0.009(3) 0.004(3) C5 0.073(2) 0.088(2) 0.0449(15) 0.0062(15) 0.0325(15) -0.0016(17) C6 0.066(4) 0.089(6) 0.047(3) -0.002(3) 0.039(3) -0.003(4) C1' 0.046(5) 0.062(6) 0.036(5) 0.006(4) 0.018(4) -0.010(5) C2' 0.048(5) 0.041(5) 0.034(4) 0.007(4) 0.007(4) -0.010(4) C3' 0.049(5) 0.053(6) 0.024(4) 0.007(4) 0.008(3) 0.000(4) C4' 0.044(10) 0.084(10) 0.012(6) 0.012(6) 0.005(6) -0.009(8) C5' 0.077(9) 0.083(9) 0.048(6) -0.009(6) 0.040(6) 0.004(7) C6' 0.017(8) 0.10(3) 0.064(17) -0.009(15) 0.004(8) -0.001(11) C7 0.115(3) 0.0603(17) 0.086(2) 0.0012(15) 0.0076(19) 0.0045(17) C8 0.107(3) 0.099(2) 0.0522(15) -0.0237(15) 0.0065(15) 0.0028(19) C9 0.083(2) 0.116(3) 0.129(3) -0.026(2) 0.042(2) -0.041(2) C10 0.0656(17) 0.170(4) 0.0661(17) -0.045(2) 0.0263(14) 0.013(2) C11 0.080(2) 0.139(3) 0.078(2) 0.056(2) 0.0007(16) -0.037(2) C12 0.087(2) 0.0626(17) 0.101(2) 0.0108(16) 0.0101(18) -0.0046(15) C13 0.116(3) 0.091(2) 0.100(3) 0.002(2) -0.044(2) 0.022(2) C14 0.0650(19) 0.087(2) 0.170(4) -0.014(2) 0.053(2) 0.0195(16) C15 0.090(2) 0.171(4) 0.0502(15) 0.039(2) 0.0182(15) 0.041(2) C16 0.139(3) 0.068(2) 0.123(3) 0.020(2) 0.042(3) 0.043(2) C17 0.0570(17) 0.163(4) 0.096(2) 0.027(2) 0.0194(16) 0.045(2) C18 0.0607(16) 0.0793(19) 0.115(3) 0.0030(17) 0.0466(17) -0.0024(14) C19 0.087(2) 0.0551(15) 0.127(3) -0.0073(16) 0.051(2) 0.0006(14) C20 0.102(3) 0.108(3) 0.079(2) -0.0295(19) 0.0029(18) -0.041(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Si1 C8 1.865(3) . Si1 C9 1.870(3) . Si1 C7 1.873(3) . Si1 Si2 2.3577(9) . Si2 O1 1.6592(15) . Si2 Si6 2.3537(8) . Si2 Si3 2.3641(8) . Si3 C10 1.878(3) . Si3 C11 1.893(3) . Si3 Si4 2.3679(8) . Si4 O2 1.6591(15) . Si4 Si5 2.3489(8) . Si4 Si7 2.3602(8) . Si5 C12 1.863(3) . Si5 C13 1.866(3) . Si5 C14 1.875(3) . Si6 C16 1.870(4) . Si6 C15 1.879(3) . Si6 C17 1.885(3) . Si7 C18 1.869(3) . Si7 C20 1.872(3) . Si7 C19 1.873(3) . O1 C1' 1.131(9) . O1 C1 1.367(3) . O2 C3' 1.183(9) . O2 C3 1.376(3) . C1 C2 1.517(4) . C1 C6 1.546(8) . C2 C3 1.521(4) . C3 C4 1.510(8) . C4 C5 1.476(10) . C5 C6 1.495(8) . C1' C6' 1.48(4) . C1' C2' 1.517(14) . C2' C3' 1.510(13) . C3' C4' 1.65(4) . C4' C5' 1.56(3) . C5' C6' 1.56(3) . 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 C8 Si1 C9 109.37(18) . . C8 Si1 C7 109.14(16) . . C9 Si1 C7 107.23(19) . . C8 Si1 Si2 111.17(12) . . C9 Si1 Si2 107.50(13) . . C7 Si1 Si2 112.30(11) . . O1 Si2 Si6 111.65(7) . . O1 Si2 Si1 102.43(7) . . Si6 Si2 Si1 108.94(3) . . O1 Si2 Si3 111.76(6) . . Si6 Si2 Si3 109.62(3) . . Si1 Si2 Si3 112.27(3) . . C10 Si3 C11 104.6(2) . . C10 Si3 Si2 111.02(11) . . C11 Si3 Si2 111.01(12) . . C10 Si3 Si4 111.38(11) . . C11 Si3 Si4 109.97(11) . . Si2 Si3 Si4 108.83(3) . . O2 Si4 Si5 102.83(7) . . O2 Si4 Si7 109.27(7) . . Si5 Si4 Si7 109.52(3) . . O2 Si4 Si3 111.97(6) . . Si5 Si4 Si3 112.86(3) . . Si7 Si4 Si3 110.14(3) . . C12 Si5 C13 108.54(18) . . C12 Si5 C14 108.15(17) . . C13 Si5 C14 108.2(2) . . C12 Si5 Si4 111.21(11) . . C13 Si5 Si4 108.93(12) . . C14 Si5 Si4 111.75(12) . . C16 Si6 C15 108.6(2) . . C16 Si6 C17 107.95(19) . . C15 Si6 C17 107.64(17) . . C16 Si6 Si2 112.77(13) . . C15 Si6 Si2 108.62(11) . . C17 Si6 Si2 111.15(13) . . C18 Si7 C20 108.65(17) . . C18 Si7 C19 108.32(15) . . C20 Si7 C19 106.70(18) . . C18 Si7 Si4 109.63(11) . . C20 Si7 Si4 109.53(12) . . C19 Si7 Si4 113.86(11) . . C1' O1 C1 69.5(6) . . C1' O1 Si2 161.0(6) . . C1 O1 Si2 129.49(18) . . C3' O2 C3 80.5(5) . . C3' O2 Si4 147.6(5) . . C3 O2 Si4 131.78(18) . . O1 C1 C2 111.7(2) . . O1 C1 C6 110.0(5) . . C2 C1 C6 110.3(4) . . C1 C2 C3 115.8(2) . . O2 C3 C4 108.8(5) . . O2 C3 C2 112.2(2) . . C4 C3 C2 109.4(4) . . C5 C4 C3 114.2(6) . . C4 C5 C6 109.4(6) . . C5 C6 C1 112.3(5) . . O1 C1' C6' 122.2(18) . . O1 C1' C2' 104.5(8) . . C6' C1' C2' 114.6(12) . . C3' C2' C1' 116.7(9) . . O2 C3' C2' 108.3(7) . . O2 C3' C4' 112.4(12) . . C2' C3' C4' 116.7(13) . . C5' C4' C3' 103.0(17) . . C4' C5' C6' 120(2) . . C1' C6' C5' 112.4(17) . . 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C8 Si1 Si2 O1 170.02(14) . . . . C9 Si1 Si2 O1 50.34(16) . . . . C7 Si1 Si2 O1 -67.37(15) . . . . C8 Si1 Si2 Si6 51.67(13) . . . . C9 Si1 Si2 Si6 -68.02(15) . . . . C7 Si1 Si2 Si6 174.27(14) . . . . C8 Si1 Si2 Si3 -69.94(13) . . . . C9 Si1 Si2 Si3 170.38(15) . . . . C7 Si1 Si2 Si3 52.67(14) . . . . O1 Si2 Si3 C10 127.09(15) . . . . Si6 Si2 Si3 C10 -108.58(14) . . . . Si1 Si2 Si3 C10 12.63(14) . . . . O1 Si2 Si3 C11 -117.01(16) . . . . Si6 Si2 Si3 C11 7.32(15) . . . . Si1 Si2 Si3 C11 128.53(14) . . . . O1 Si2 Si3 Si4 4.15(9) . . . . Si6 Si2 Si3 Si4 128.48(3) . . . . Si1 Si2 Si3 Si4 -110.31(4) . . . . C10 Si3 Si4 O2 -130.42(16) . . . . C11 Si3 Si4 O2 114.10(16) . . . . Si2 Si3 Si4 O2 -7.70(8) . . . . C10 Si3 Si4 Si5 -14.96(14) . . . . C11 Si3 Si4 Si5 -130.45(15) . . . . Si2 Si3 Si4 Si5 107.76(4) . . . . C10 Si3 Si4 Si7 107.78(14) . . . . C11 Si3 Si4 Si7 -7.70(15) . . . . Si2 Si3 Si4 Si7 -129.50(3) . . . . O2 Si4 Si5 C12 59.58(14) . . . . Si7 Si4 Si5 C12 175.68(13) . . . . Si3 Si4 Si5 C12 -61.24(13) . . . . O2 Si4 Si5 C13 -60.00(18) . . . . Si7 Si4 Si5 C13 56.09(17) . . . . Si3 Si4 Si5 C13 179.18(17) . . . . O2 Si4 Si5 C14 -179.44(15) . . . . Si7 Si4 Si5 C14 -63.35(14) . . . . Si3 Si4 Si5 C14 59.74(14) . . . . O1 Si2 Si6 C16 57.33(17) . . . . Si1 Si2 Si6 C16 169.73(15) . . . . Si3 Si2 Si6 C16 -67.07(15) . . . . O1 Si2 Si6 C15 177.70(16) . . . . Si1 Si2 Si6 C15 -69.90(15) . . . . Si3 Si2 Si6 C15 53.30(15) . . . . O1 Si2 Si6 C17 -64.05(16) . . . . Si1 Si2 Si6 C17 48.34(15) . . . . Si3 Si2 Si6 C17 171.55(14) . . . . O2 Si4 Si7 C18 167.97(13) . . . . Si5 Si4 Si7 C18 56.04(12) . . . . Si3 Si4 Si7 C18 -68.64(12) . . . . O2 Si4 Si7 C20 48.85(16) . . . . Si5 Si4 Si7 C20 -63.09(15) . . . . Si3 Si4 Si7 C20 172.23(15) . . . . O2 Si4 Si7 C19 -70.52(14) . . . . Si5 Si4 Si7 C19 177.55(13) . . . . Si3 Si4 Si7 C19 52.86(13) . . . . Si6 Si2 O1 C1' 145.2(16) . . . . Si1 Si2 O1 C1' 28.8(16) . . . . Si3 Si2 O1 C1' -91.6(16) . . . . Si6 Si2 O1 C1 -36.4(2) . . . . Si1 Si2 O1 C1 -152.83(18) . . . . Si3 Si2 O1 C1 86.78(19) . . . . Si5 Si4 O2 C3' -27.6(9) . . . . Si7 Si4 O2 C3' -143.9(9) . . . . Si3 Si4 O2 C3' 93.8(9) . . . . Si5 Si4 O2 C3 157.23(19) . . . . Si7 Si4 O2 C3 41.0(2) . . . . Si3 Si4 O2 C3 -81.3(2) . . . . C1' O1 C1 C2 112.9(6) . . . . Si2 O1 C1 C2 -66.6(3) . . . . C1' O1 C1 C6 -10.1(6) . . . . Si2 O1 C1 C6 170.5(3) . . . . O1 C1 C2 C3 -75.3(3) . . . . C6 C1 C2 C3 47.4(5) . . . . C3' O2 C3 C4 12.2(6) . . . . Si4 O2 C3 C4 -170.4(4) . . . . C3' O2 C3 C2 -109.0(5) . . . . Si4 O2 C3 C2 68.3(3) . . . . C1 C2 C3 O2 73.0(3) . . . . C1 C2 C3 C4 -47.9(5) . . . . O2 C3 C4 C5 -68.9(7) . . . . C2 C3 C4 C5 54.1(8) . . . . C3 C4 C5 C6 -60.1(9) . . . . C4 C5 C6 C1 57.8(8) . . . . O1 C1 C6 C5 72.0(7) . . . . C2 C1 C6 C5 -51.7(8) . . . . C1 O1 C1' C6' 12.0(13) . . . . Si2 O1 C1' C6' -169.4(14) . . . . C1 O1 C1' C2' -120.1(8) . . . . Si2 O1 C1' C2' 58.5(19) . . . . O1 C1' C2' C3' 92.3(10) . . . . C6' C1' C2' C3' -44(2) . . . . C3 O2 C3' C2' 109.2(8) . . . . Si4 O2 C3' C2' -67.2(12) . . . . C3 O2 C3' C4' -21.2(12) . . . . Si4 O2 C3' C4' 162.4(12) . . . . C1' C2' C3' O2 -81.2(10) . . . . C1' C2' C3' C4' 46.8(15) . . . . O2 C3' C4' C5' 79.8(17) . . . . C2' C3' C4' C5' -46.2(19) . . . . C3' C4' C5' C6' 50(2) . . . . O1 C1' C6' C5' -84(2) . . . . C2' C1' C6' C5' 44(3) . . . . C4' C5' C6' C1' -52(3) . . . . data_AF2a_2 _database_code_depnum_ccdc_archive 'CCDC 618042' _audit_creation_method 'ct.exe (M. K\"ockerling, 1996)' _chemical_name_systematic ; 2,4-Dihydroxy-1,1,1,3,3,5,5,5-octamethyl-2,4-bis(trimethylsilyl)- pentasilane ; _chemical_melting_point 391 _chemical_formula_moiety 'C14 H44 O2 Si7' _chemical_formula_sum 'C14 H44 O2 Si7' _chemical_formula_weight 441.12 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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pbcn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 10.1051(7) _cell_length_b 23.259(2) _cell_length_c 25.278(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5941.2(7) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 8579 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 24.22 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.31 _exptl_crystal_density_diffrn 0.986 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1936 _exptl_absorpt_coefficient_mu 0.326 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.69295 _exptl_absorpt_correction_T_max 1.00000 _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 27455 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_sigmaI/netI 0.0276 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.12 _diffrn_reflns_theta_max 27.53 _reflns_number_total 6118 _reflns_number_gt 3973 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.7767P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 6118 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0730 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.1355 _refine_ls_wR_factor_gt 0.1186 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _diffrn_measured_fraction_theta_max 0.893 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.893 _refine_diff_density_max 0.333 _refine_diff_density_min -0.154 _refine_diff_density_rms 0.043 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 0.95961(9) -0.00782(3) 0.35871(3) 0.0847(3) Uani 1 1 d . A . Si2 Si 1.06867(6) 0.08107(2) 0.35773(2) 0.05686(18) Uani 1 1 d . . . Si3 Si 0.96051(7) 0.15193(3) 0.40993(2) 0.0644(2) Uani 1 1 d . A . Si4 Si 0.94891(6) 0.23489(2) 0.35509(2) 0.05286(17) Uani 1 1 d . . . Si5 Si 1.03461(9) 0.31677(3) 0.39684(3) 0.0873(3) Uani 1 1 d . A . Si6 Si 1.29446(8) 0.07285(3) 0.37829(3) 0.0798(2) Uani 1 1 d . A . Si7 Si 0.73211(7) 0.24983(3) 0.32439(3) 0.0764(2) Uani 1 1 d . A . O1A O 1.06920(17) 0.10552(7) 0.29544(6) 0.0725(5) Uani 0.50 1 d P A 1 H1A H 1.0657 0.1416 0.2904 0.109 Uiso 0.50 1 d PR A 1 O2A O 1.04418(14) 0.22187(6) 0.30210(5) 0.0598(4) Uani 0.50 1 d P A 1 H2A H 1.0230 0.2294 0.2703 0.090 Uiso 0.50 1 d PR A 1 O1B O 1.06920(17) 0.10552(7) 0.29544(6) 0.0725(5) Uani 0.50 1 d P A 2 H1B H 1.0365 0.0936 0.2665 0.109 Uiso 0.50 1 d PR A 2 O2B O 1.04418(14) 0.22187(6) 0.30210(5) 0.0598(4) Uani 0.50 1 d P A 2 H2B H 1.0758 0.1881 0.2968 0.090 Uiso 0.50 1 d PR A 2 C1 C 0.9276(5) -0.03076(18) 0.42758(15) 0.173(2) Uani 1 1 d . . . H1C H 0.8831 -0.0672 0.4274 0.260 Uiso 1 1 calc R A . H1D H 0.8731 -0.0027 0.4449 0.260 Uiso 1 1 calc R . . H1E H 1.0101 -0.0343 0.4462 0.260 Uiso 1 1 calc R . . C2 C 1.0629(4) -0.06464(13) 0.32589(15) 0.1288(13) Uani 1 1 d . . . H2C H 1.0166 -0.1007 0.3267 0.193 Uiso 1 1 calc R A . H2D H 1.1455 -0.0684 0.3443 0.193 Uiso 1 1 calc R . . H2E H 1.0795 -0.0539 0.2898 0.193 Uiso 1 1 calc R . . C3 C 0.7994(3) -0.00018(15) 0.32193(18) 0.1348(14) Uani 1 1 d . . . H3A H 0.7535 -0.0363 0.3220 0.202 Uiso 1 1 calc R A . H3B H 0.8171 0.0112 0.2861 0.202 Uiso 1 1 calc R . . H3C H 0.7457 0.0284 0.3389 0.202 Uiso 1 1 calc R . . C4 C 1.0551(4) 0.16575(14) 0.47322(10) 0.1092(11) Uani 1 1 d . . . H4A H 1.0573 0.1312 0.4940 0.164 Uiso 1 1 calc R A . H4B H 1.0121 0.1957 0.4929 0.164 Uiso 1 1 calc R . . H4C H 1.1438 0.1773 0.4649 0.164 Uiso 1 1 calc R . . C5 C 0.7893(3) 0.12891(15) 0.43151(13) 0.1155(12) Uani 1 1 d . . . H5A H 0.7959 0.0954 0.4536 0.173 Uiso 1 1 calc R A . H5B H 0.7368 0.1201 0.4009 0.173 Uiso 1 1 calc R . . H5C H 0.7483 0.1595 0.4510 0.173 Uiso 1 1 calc R . . C6 C 0.9465(4) 0.3301(2) 0.46101(17) 0.181(2) Uani 1 1 d . . . H6B H 0.9826 0.3637 0.4777 0.271 Uiso 1 1 calc R A . H6C H 0.9579 0.2975 0.4839 0.271 Uiso 1 1 calc R . . H6D H 0.8539 0.3358 0.4543 0.271 Uiso 1 1 calc R . . C7 C 1.2146(3) 0.30942(17) 0.40925(16) 0.1330(14) Uani 1 1 d . . . H7A H 1.2469 0.3435 0.4263 0.199 Uiso 1 1 calc R A . H7B H 1.2600 0.3042 0.3762 0.199 Uiso 1 1 calc R . . H7C H 1.2301 0.2768 0.4316 0.199 Uiso 1 1 calc R . . C8 C 1.0140(6) 0.38007(15) 0.35261(19) 0.182(2) Uani 1 1 d . . . H8A H 1.0492 0.4137 0.3696 0.274 Uiso 1 1 calc R A . H8B H 0.9217 0.3858 0.3453 0.274 Uiso 1 1 calc R . . H8C H 1.0605 0.3734 0.3201 0.274 Uiso 1 1 calc R . . C9 C 1.3239(4) 0.02910(19) 0.43920(14) 0.1407(15) Uani 1 1 d . . . H9A H 1.4172 0.0269 0.4460 0.211 Uiso 1 1 calc R A . H9B H 1.2892 -0.0089 0.4341 0.211 Uiso 1 1 calc R . . H9C H 1.2803 0.0469 0.4687 0.211 Uiso 1 1 calc R . . C10 C 1.3799(3) 0.03928(16) 0.32040(13) 0.1142(11) Uani 1 1 d . . . H10A H 1.4726 0.0355 0.3279 0.171 Uiso 1 1 calc R A . H10B H 1.3681 0.0631 0.2898 0.171 Uiso 1 1 calc R . . H10C H 1.3428 0.0020 0.3138 0.171 Uiso 1 1 calc R . . C11 C 1.3679(4) 0.14588(16) 0.38728(15) 0.1258(12) Uani 1 1 d . . . H11A H 1.4602 0.1423 0.3957 0.189 Uiso 1 1 calc R A . H11B H 1.3232 0.1654 0.4156 0.189 Uiso 1 1 calc R . . H11C H 1.3580 0.1675 0.3552 0.189 Uiso 1 1 calc R . . C12 C 0.6194(3) 0.27156(15) 0.38035(13) 0.1098(10) Uani 1 1 d . . . H12B H 0.5315 0.2774 0.3670 0.165 Uiso 1 1 calc R A . H12C H 0.6512 0.3066 0.3959 0.165 Uiso 1 1 calc R . . H12D H 0.6181 0.2418 0.4066 0.165 Uiso 1 1 calc R . . C13 C 0.6722(3) 0.18166(15) 0.29295(13) 0.1135(11) Uani 1 1 d . . . H13A H 0.5836 0.1871 0.2802 0.170 Uiso 1 1 calc R A . H13B H 0.6732 0.1512 0.3186 0.170 Uiso 1 1 calc R . . H13C H 0.7291 0.1718 0.2639 0.170 Uiso 1 1 calc R . . C14 C 0.7294(4) 0.30769(17) 0.27275(13) 0.1256(13) Uani 1 1 d . . . H14A H 0.6403 0.3133 0.2606 0.188 Uiso 1 1 calc R A . H14B H 0.7843 0.2965 0.2435 0.188 Uiso 1 1 calc R . . H14C H 0.7621 0.3429 0.2877 0.188 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.1058(7) 0.0636(4) 0.0847(5) 0.0106(3) -0.0076(4) -0.0210(4) Si2 0.0630(4) 0.0549(3) 0.0527(3) 0.0066(2) -0.0063(3) -0.0029(3) Si3 0.0691(4) 0.0738(4) 0.0503(3) 0.0069(3) 0.0089(3) -0.0019(3) Si4 0.0522(3) 0.0561(3) 0.0504(3) -0.0049(2) 0.0034(2) -0.0017(3) Si5 0.0905(6) 0.0741(5) 0.0974(6) -0.0313(4) 0.0054(4) -0.0124(4) Si6 0.0669(5) 0.0948(5) 0.0776(5) 0.0029(4) -0.0083(3) 0.0072(4) Si7 0.0556(4) 0.0952(5) 0.0786(4) -0.0067(4) 0.0003(3) 0.0140(4) O1A 0.1025(13) 0.0645(9) 0.0505(8) 0.0050(7) -0.0030(8) 0.0088(9) O2A 0.0662(10) 0.0623(8) 0.0511(8) 0.0021(6) 0.0103(7) 0.0004(7) O1B 0.1025(13) 0.0645(9) 0.0505(8) 0.0050(7) -0.0030(8) 0.0088(9) O2B 0.0662(10) 0.0623(8) 0.0511(8) 0.0021(6) 0.0103(7) 0.0004(7) C1 0.280(6) 0.132(3) 0.108(3) 0.036(2) 0.027(3) -0.075(4) C2 0.157(4) 0.0726(19) 0.157(3) -0.013(2) -0.013(3) 0.002(2) C3 0.101(3) 0.118(3) 0.185(4) -0.015(3) -0.030(3) -0.036(2) C4 0.155(3) 0.121(2) 0.0515(14) -0.0022(15) -0.0162(16) 0.014(2) C5 0.098(2) 0.121(3) 0.128(3) 0.028(2) 0.053(2) -0.002(2) C6 0.164(4) 0.220(5) 0.159(4) -0.124(4) 0.055(3) -0.032(3) C7 0.100(3) 0.135(3) 0.164(3) -0.031(3) -0.020(2) -0.040(2) C8 0.233(5) 0.066(2) 0.249(6) 0.011(3) -0.067(5) -0.019(3) C9 0.139(3) 0.182(4) 0.100(2) 0.035(3) -0.032(2) 0.036(3) C10 0.095(2) 0.136(3) 0.111(2) -0.008(2) 0.0052(19) 0.035(2) C11 0.083(2) 0.134(3) 0.160(3) -0.030(2) 0.008(2) -0.036(2) C12 0.082(2) 0.135(3) 0.113(2) -0.021(2) 0.0237(18) 0.023(2) C13 0.0691(19) 0.160(3) 0.111(2) -0.042(2) -0.0138(17) -0.009(2) C14 0.117(3) 0.146(3) 0.114(2) 0.030(2) -0.004(2) 0.053(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Si1 C1 1.849(3) . Si1 C3 1.875(4) . Si1 C2 1.877(3) . Si1 Si2 2.3431(10) . Si2 O1A 1.6739(15) . Si2 Si6 2.3479(10) . Si2 Si3 2.3775(9) . Si3 C4 1.891(3) . Si3 C5 1.892(3) . Si3 Si4 2.3787(9) . Si4 O2A 1.6770(14) . Si4 Si5 2.3432(9) . Si4 Si7 2.3500(9) . Si5 C7 1.853(3) . Si5 C8 1.860(4) . Si5 C6 1.876(4) . Si6 C11 1.867(3) . Si6 C9 1.869(3) . Si6 C10 1.870(3) . Si7 C13 1.874(3) . Si7 C14 1.875(3) . Si7 C12 1.885(3) . 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 C1 Si1 C3 110.1(2) . . C1 Si1 C2 108.1(2) . . C3 Si1 C2 109.13(18) . . C1 Si1 Si2 110.28(14) . . C3 Si1 Si2 108.49(12) . . C2 Si1 Si2 110.79(12) . . O1A Si2 Si1 108.13(7) . . O1A Si2 Si6 103.46(7) . . Si1 Si2 Si6 112.51(4) . . O1A Si2 Si3 106.74(6) . . Si1 Si2 Si3 112.93(4) . . Si6 Si2 Si3 112.35(3) . . C4 Si3 C5 105.44(16) . . C4 Si3 Si2 110.81(11) . . C5 Si3 Si2 112.61(11) . . C4 Si3 Si4 112.34(11) . . C5 Si3 Si4 110.65(11) . . Si2 Si3 Si4 105.16(3) . . O2A Si4 Si5 107.11(6) . . O2A Si4 Si7 107.35(6) . . Si5 Si4 Si7 111.90(4) . . O2A Si4 Si3 106.91(6) . . Si5 Si4 Si3 112.25(4) . . Si7 Si4 Si3 111.00(3) . . C7 Si5 C8 106.5(2) . . C7 Si5 C6 109.5(2) . . C8 Si5 C6 109.6(2) . . C7 Si5 Si4 111.34(12) . . C8 Si5 Si4 109.34(14) . . C6 Si5 Si4 110.37(14) . . C11 Si6 C9 109.37(19) . . C11 Si6 C10 106.95(17) . . C9 Si6 C10 110.12(16) . . C11 Si6 Si2 109.82(13) . . C9 Si6 Si2 112.41(14) . . C10 Si6 Si2 108.03(11) . . C13 Si7 C14 107.89(17) . . C13 Si7 C12 110.48(15) . . C14 Si7 C12 108.73(16) . . C13 Si7 Si4 108.43(11) . . C14 Si7 Si4 110.48(12) . . C12 Si7 Si4 110.80(11) . . # eof