data_hpb _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C336 H232 O12 Si8, 18(C7 H8)' _chemical_formula_sum 'C462 H376 O12 Si8' _chemical_formula_weight 6344.35 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 21.6705(18) _cell_length_b 22.7273(19) _cell_length_c 27.648(2) _cell_angle_alpha 70.874(1) _cell_angle_beta 88.818(1) _cell_angle_gamma 64.954(1) _cell_volume 11544.0(16) _cell_formula_units_Z 1 _cell_measurement_temperature 85(2) _cell_measurement_reflns_used 9619 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 286.24 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.913 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3356 _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9743 _exptl_absorpt_correction_T_max 0.9877 _exptl_absorpt_process_details ; Blessing, R. Acta Cryst. (1995) A51 33-38. Sheldrick, G. SADABS (Version 2008/1) Bruker AXS area detector absorption and other corrections, University of Gottingen, Germany 2008. ; _exptl_special_details ; 4095 frames x 50 sec. @ 5.055 cm; 0.5 deg. steps in omega, 0.45 deg. in phi ; _diffrn_ambient_temperature 85(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 350341 _diffrn_reflns_av_R_equivalents 0.0521 _diffrn_reflns_av_sigmaI/netI 0.0414 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.05 _diffrn_reflns_theta_max 27.15 _reflns_number_total 51117 _reflns_number_gt 36764 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART-APEX' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The structure contains a large solvent-filled cavity centered about the unit cell origin. The cavity has a total volume of 6305.0 A^3, nearly 55% of the unit cell volume. The SQUEEZE subrouting of the PLATON program suite was employed to model the contribution of an estimated 1678 electrons per unit cell as diffuse scattering from disordered solvent. The contribution of 18 toluene lattice solvent molecules per unit cell has been included in all derived crystal parameters. - PLATON Reference : A.L.Spek (2007) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. 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^)+(0.1051P)^2^+0.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 51117 _refine_ls_number_parameters 1603 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0755 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1655 _refine_ls_wR_factor_gt 0.1577 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 0.940179(17) 0.018764(18) 0.583269(14) 0.01969(8) Uani 1 1 d . . . Si2 Si 0.903074(17) 0.131057(18) 0.471978(14) 0.01973(8) Uani 1 1 d . . . Si3 Si 1.058033(17) 0.087166(18) 0.463664(14) 0.01991(8) Uani 1 1 d . . . Si4 Si 0.905262(17) 0.024722(18) 0.425054(14) 0.02052(8) Uani 1 1 d . . . O1 O 1.02049(5) -0.00245(5) 0.59516(4) 0.0290(2) Uani 1 1 d . . . O2 O 0.90604(5) 0.08574(5) 0.53121(4) 0.0272(2) Uani 1 1 d . . . O3 O 0.97652(5) 0.13137(5) 0.46207(4) 0.0284(2) Uani 1 1 d . . . O4 O 1.06951(5) 0.04389(5) 0.42550(4) 0.0273(2) Uani 1 1 d . . . O5 O 1.09035(5) 0.03533(5) 0.52212(4) 0.0273(2) Uani 1 1 d . . . O6 O 0.88528(5) 0.09634(5) 0.43530(4) 0.0276(2) Uani 1 1 d . . . C1 C 0.89565(7) 0.03973(7) 0.63655(5) 0.0226(3) Uani 1 1 d . . . C2 C 0.82362(7) 0.07358(7) 0.62834(5) 0.0254(3) Uani 1 1 d . . . H2A H 0.7997 0.0851 0.5957 0.031 Uiso 1 1 calc R . . C3 C 0.78683(7) 0.09046(7) 0.66720(5) 0.0264(3) Uani 1 1 d . . . H3A H 0.7380 0.1134 0.6610 0.032 Uiso 1 1 calc R . . C4 C 0.82087(7) 0.07407(7) 0.71536(5) 0.0253(3) Uani 1 1 d . . . C5 C 0.89206(7) 0.04201(7) 0.72362(5) 0.0268(3) Uani 1 1 d . . . H5B H 0.9157 0.0317 0.7561 0.032 Uiso 1 1 calc R . . C6 C 0.92927(7) 0.02473(7) 0.68463(6) 0.0268(3) Uani 1 1 d . . . H6A H 0.9781 0.0025 0.6908 0.032 Uiso 1 1 calc R . . C7 C 0.77833(7) 0.09223(7) 0.75635(5) 0.0258(3) Uani 1 1 d . . . C8 C 0.73174(7) 0.06376(7) 0.77177(5) 0.0273(3) Uani 1 1 d . . . C9 C 0.68496(8) 0.08750(8) 0.80449(6) 0.0339(3) Uani 1 1 d . . . C10 C 0.68761(8) 0.13607(8) 0.82401(6) 0.0337(3) Uani 1 1 d . . . C11 C 0.73800(7) 0.15929(7) 0.81250(5) 0.0286(3) Uani 1 1 d . . . C12 C 0.78356(7) 0.13811(7) 0.77762(5) 0.0260(3) Uani 1 1 d . . . C13 C 0.73282(8) 0.00922(7) 0.75247(5) 0.0295(3) Uani 1 1 d . . . C14 C 0.79327(9) -0.05127(8) 0.76227(6) 0.0375(4) Uani 1 1 d . . . H14D H 0.8321 -0.0584 0.7829 0.045 Uiso 1 1 calc R . . C15 C 0.79799(10) -0.10160(9) 0.74243(7) 0.0455(4) Uani 1 1 d . . . H15A H 0.8398 -0.1426 0.7493 0.055 Uiso 1 1 calc R . . C16 C 0.74151(9) -0.09181(9) 0.71262(7) 0.0432(4) Uani 1 1 d . . . H16A H 0.7446 -0.1258 0.6986 0.052 Uiso 1 1 calc R . . C17 C 0.68118(9) -0.03295(9) 0.70347(6) 0.0392(4) Uani 1 1 d . . . H17A H 0.6423 -0.0264 0.6833 0.047 Uiso 1 1 calc R . . C18 C 0.67647(8) 0.01734(8) 0.72340(6) 0.0333(3) Uani 1 1 d . . . H18A H 0.6342 0.0577 0.7170 0.040 Uiso 1 1 calc R . . C19 C 0.63230(10) 0.06062(10) 0.82033(7) 0.0430(4) Uani 1 1 d . . . C20 C 0.65079(12) -0.00558(11) 0.85495(8) 0.0551(5) Uani 1 1 d . . . H20A H 0.6979 -0.0364 0.8672 0.066 Uiso 1 1 calc R . . C21 C 0.60004(15) -0.02733(13) 0.87196(9) 0.0691(7) Uani 1 1 d . . . H21A H 0.6130 -0.0729 0.8960 0.083 Uiso 1 1 calc R . . C22 C 0.53278(15) 0.01587(15) 0.85453(10) 0.0745(8) Uani 1 1 d . . . H22A H 0.4988 0.0007 0.8665 0.089 Uiso 1 1 calc R . . C23 C 0.51320(12) 0.08275(14) 0.81892(9) 0.0667(7) Uani 1 1 d . . . H23A H 0.4660 0.1130 0.8062 0.080 Uiso 1 1 calc R . . C24 C 0.56317(10) 0.10450(12) 0.80240(8) 0.0527(5) Uani 1 1 d . . . H24A H 0.5500 0.1501 0.7785 0.063 Uiso 1 1 calc R . . C25 C 0.63480(9) 0.16397(10) 0.85692(7) 0.0425(4) Uani 1 1 d . . . C26 C 0.63925(12) 0.12461(13) 0.90812(8) 0.0594(6) Uani 1 1 d . . . H26A H 0.6763 0.0797 0.9233 0.071 Uiso 1 1 calc R . . C27 C 0.58843(15) 0.15192(17) 0.93708(9) 0.0767(8) Uani 1 1 d . . . H27A H 0.5922 0.1257 0.9725 0.092 Uiso 1 1 calc R . . C28 C 0.53359(15) 0.21533(16) 0.91571(12) 0.0832(9) Uani 1 1 d . . . H28A H 0.4990 0.2325 0.9358 0.100 Uiso 1 1 calc R . . C29 C 0.52895(14) 0.25382(13) 0.86518(12) 0.0842(9) Uani 1 1 d . . . H29A H 0.4909 0.2981 0.8499 0.101 Uiso 1 1 calc R . . C30 C 0.58000(11) 0.22828(11) 0.83586(9) 0.0602(6) Uani 1 1 d . . . H30A H 0.5768 0.2557 0.8008 0.072 Uiso 1 1 calc R . . C31 C 0.74435(7) 0.20556(8) 0.83803(6) 0.0292(3) Uani 1 1 d . . . C32 C 0.77725(9) 0.17681(9) 0.88834(6) 0.0378(4) Uani 1 1 d . . . H32A H 0.7946 0.1283 0.9063 0.045 Uiso 1 1 calc R . . C33 C 0.78511(10) 0.21825(10) 0.91278(7) 0.0460(4) Uani 1 1 d . . . H33A H 0.8076 0.1980 0.9473 0.055 Uiso 1 1 calc R . . C34 C 0.76056(9) 0.28817(9) 0.88725(7) 0.0427(4) Uani 1 1 d . . . H34A H 0.7669 0.3164 0.9036 0.051 Uiso 1 1 calc R . . C35 C 0.72653(9) 0.31735(9) 0.83746(7) 0.0415(4) Uani 1 1 d . . . H35A H 0.7085 0.3661 0.8200 0.050 Uiso 1 1 calc R . . C36 C 0.71838(8) 0.27661(8) 0.81273(6) 0.0361(3) Uani 1 1 d . . . H36A H 0.6950 0.2973 0.7784 0.043 Uiso 1 1 calc R . . C37 C 0.83392(7) 0.16779(7) 0.76239(6) 0.0284(3) Uani 1 1 d . . . C38 C 0.88613(8) 0.15365(9) 0.79869(7) 0.0397(4) Uani 1 1 d . . . H38A H 0.8903 0.1244 0.8333 0.048 Uiso 1 1 calc R . . C39 C 0.93283(9) 0.18184(11) 0.78512(8) 0.0503(5) Uani 1 1 d . . . H39A H 0.9683 0.1720 0.8103 0.060 Uiso 1 1 calc R . . C40 C 0.92679(9) 0.22463(10) 0.73411(8) 0.0511(5) Uani 1 1 d . . . H40A H 0.9580 0.2444 0.7245 0.061 Uiso 1 1 calc R . . C41 C 0.87567(9) 0.23805(9) 0.69789(8) 0.0465(4) Uani 1 1 d . . . H41A H 0.8719 0.2668 0.6632 0.056 Uiso 1 1 calc R . . C42 C 0.82919(8) 0.20984(8) 0.71162(6) 0.0353(3) Uani 1 1 d . . . H42A H 0.7941 0.2193 0.6862 0.042 Uiso 1 1 calc R . . C43 C 0.83631(6) 0.21989(7) 0.45757(5) 0.0242(3) Uani 1 1 d . . . C44 C 0.78261(7) 0.23366(7) 0.48757(6) 0.0297(3) Uani 1 1 d . . . H44A H 0.7829 0.1972 0.5170 0.036 Uiso 1 1 calc R . . C45 C 0.72926(7) 0.29954(7) 0.47491(6) 0.0323(3) Uani 1 1 d . . . H45A H 0.6938 0.3081 0.4962 0.039 Uiso 1 1 calc R . . C46 C 0.72691(7) 0.35342(7) 0.43137(6) 0.0285(3) Uani 1 1 d . . . C47 C 0.78089(7) 0.34114(7) 0.40272(6) 0.0307(3) Uani 1 1 d . . . H47A H 0.7809 0.3780 0.3738 0.037 Uiso 1 1 calc R . . C48 C 0.83552(7) 0.27478(7) 0.41600(6) 0.0305(3) Uani 1 1 d . . . H48A H 0.8727 0.2672 0.3962 0.037 Uiso 1 1 calc R . . C49 C 0.66440(7) 0.42164(7) 0.41464(6) 0.0293(3) Uani 1 1 d . . . C50 C 0.65010(7) 0.46461(6) 0.44432(6) 0.0268(3) Uani 1 1 d . . . C51 C 0.58822(7) 0.52876(7) 0.42775(6) 0.0279(3) Uani 1 1 d . . . C52 C 0.54546(7) 0.54875(7) 0.38217(6) 0.0283(3) Uani 1 1 d . . . C53 C 0.56073(7) 0.50362(7) 0.35371(6) 0.0290(3) Uani 1 1 d . . . C54 C 0.62021(7) 0.44024(7) 0.37030(6) 0.0306(3) Uani 1 1 d . . . C55 C 0.69711(7) 0.44362(7) 0.49033(6) 0.0308(3) Uani 1 1 d . . . C56 C 0.75629(7) 0.45342(8) 0.48551(6) 0.0350(3) Uani 1 1 d . . . H56A H 0.7654 0.4745 0.4522 0.042 Uiso 1 1 calc R . . C57 C 0.80218(8) 0.43298(8) 0.52856(7) 0.0396(4) Uani 1 1 d . . . H57A H 0.8418 0.4411 0.5247 0.048 Uiso 1 1 calc R . . C58 C 0.79053(8) 0.40123(8) 0.57644(7) 0.0379(4) Uani 1 1 d . . . H58A H 0.8221 0.3870 0.6060 0.046 Uiso 1 1 calc R . . C59 C 0.73231(8) 0.38959(8) 0.58213(7) 0.0382(4) Uani 1 1 d . . . H59A H 0.7246 0.3668 0.6155 0.046 Uiso 1 1 calc R . . C60 C 0.68575(8) 0.41090(8) 0.53961(6) 0.0337(3) Uani 1 1 d . . . H60A H 0.6458 0.4033 0.5438 0.040 Uiso 1 1 calc R . . C61 C 0.56836(7) 0.56959(7) 0.46306(6) 0.0301(3) Uani 1 1 d . . . C62 C 0.60956(8) 0.59551(7) 0.47770(6) 0.0347(3) Uani 1 1 d . . . H62A H 0.6497 0.5923 0.4620 0.042 Uiso 1 1 calc R . . C63 C 0.59250(9) 0.62601(8) 0.51498(7) 0.0418(4) Uani 1 1 d . . . H63A H 0.6208 0.6441 0.5243 0.050 Uiso 1 1 calc R . . C64 C 0.53507(9) 0.63045(8) 0.53882(7) 0.0437(4) Uani 1 1 d . . . H64A H 0.5247 0.6500 0.5652 0.052 Uiso 1 1 calc R . . C65 C 0.49237(9) 0.60594(8) 0.52387(7) 0.0405(4) Uani 1 1 d . . . H65A H 0.4523 0.6092 0.5398 0.049 Uiso 1 1 calc R . . C66 C 0.50855(8) 0.57687(7) 0.48581(6) 0.0328(3) Uani 1 1 d . . . H66A H 0.4785 0.5616 0.4749 0.039 Uiso 1 1 calc R . . C67 C 0.48532(7) 0.61849(7) 0.36227(6) 0.0291(3) Uani 1 1 d . . . C68 C 0.41972(7) 0.62776(8) 0.34972(6) 0.0328(3) Uani 1 1 d . . . H68A H 0.4110 0.5884 0.3566 0.039 Uiso 1 1 calc R . . C69 C 0.36622(8) 0.69386(8) 0.32711(6) 0.0366(4) Uani 1 1 d . . . H69A H 0.3214 0.6994 0.3184 0.044 Uiso 1 1 calc R . . C70 C 0.37824(8) 0.75163(8) 0.31722(6) 0.0391(4) Uani 1 1 d . . . H70A H 0.3419 0.7968 0.3012 0.047 Uiso 1 1 calc R . . C71 C 0.44250(9) 0.74333(8) 0.33060(6) 0.0385(4) Uani 1 1 d . . . H71A H 0.4503 0.7831 0.3245 0.046 Uiso 1 1 calc R . . C72 C 0.49658(8) 0.67756(7) 0.35305(6) 0.0327(3) Uani 1 1 d . . . H72A H 0.5410 0.6725 0.3621 0.039 Uiso 1 1 calc R . . C73 C 0.51538(7) 0.52057(7) 0.30683(6) 0.0306(3) Uani 1 1 d . . . C74 C 0.50914(8) 0.57209(8) 0.26066(7) 0.0396(4) Uani 1 1 d . . . H74A H 0.5311 0.6009 0.2590 0.048 Uiso 1 1 calc R . . C75 C 0.47066(9) 0.58168(9) 0.21673(7) 0.0472(4) Uani 1 1 d . . . H75A H 0.4671 0.6168 0.1851 0.057 Uiso 1 1 calc R . . C76 C 0.43793(9) 0.54155(10) 0.21834(8) 0.0489(4) Uani 1 1 d . . . H76A H 0.4121 0.5484 0.1880 0.059 Uiso 1 1 calc R . . C77 C 0.44270(9) 0.49096(9) 0.26435(7) 0.0437(4) Uani 1 1 d . . . H77A H 0.4195 0.4632 0.2658 0.052 Uiso 1 1 calc R . . C78 C 0.48088(8) 0.48040(8) 0.30817(7) 0.0373(4) Uani 1 1 d . . . H78A H 0.4838 0.4454 0.3397 0.045 Uiso 1 1 calc R . . C79 C 0.63726(8) 0.39159(8) 0.34098(6) 0.0359(3) Uani 1 1 d . . . C80 C 0.63756(9) 0.32744(8) 0.36307(8) 0.0449(4) Uani 1 1 d . . . H80A H 0.6244 0.3149 0.3965 0.054 Uiso 1 1 calc R . . C81 C 0.65694(10) 0.28121(10) 0.33681(10) 0.0600(6) Uani 1 1 d . . . H81A H 0.6585 0.2366 0.3531 0.072 Uiso 1 1 calc R . . C82 C 0.67360(11) 0.29853(12) 0.28846(10) 0.0698(7) Uani 1 1 d . . . H82A H 0.6861 0.2665 0.2708 0.084 Uiso 1 1 calc R . . C83 C 0.67250(12) 0.36362(12) 0.26447(9) 0.0709(7) Uani 1 1 d . . . H83A H 0.6833 0.3766 0.2303 0.085 Uiso 1 1 calc R . . C84 C 0.65511(9) 0.40952(10) 0.29189(7) 0.0502(5) Uani 1 1 d . . . H84A H 0.6557 0.4533 0.2765 0.060 Uiso 1 1 calc R . . C85 C 1.09719(6) 0.14691(7) 0.44197(5) 0.0240(3) Uani 1 1 d . . . C86 C 1.12290(7) 0.15864(7) 0.39492(6) 0.0280(3) Uani 1 1 d . . . H86A H 1.1237 0.1323 0.3742 0.034 Uiso 1 1 calc R . . C87 C 1.14739(7) 0.20826(7) 0.37800(6) 0.0310(3) Uani 1 1 d . . . H87A H 1.1652 0.2152 0.3460 0.037 Uiso 1 1 calc R . . C88 C 1.14613(7) 0.24785(7) 0.40742(6) 0.0318(3) Uani 1 1 d . . . C89 C 1.12280(8) 0.23497(8) 0.45516(6) 0.0351(3) Uani 1 1 d . . . H89A H 1.1234 0.2604 0.4763 0.042 Uiso 1 1 calc R . . C90 C 1.09862(7) 0.18505(8) 0.47217(6) 0.0304(3) Uani 1 1 d . . . H90A H 1.0828 0.1767 0.5049 0.036 Uiso 1 1 calc R . . C91 C 1.16789(8) 0.30444(8) 0.38744(6) 0.0334(3) Uani 1 1 d . . . C92 C 1.11891(8) 0.37360(8) 0.37663(7) 0.0364(4) Uani 1 1 d . . . C93 C 1.13841(8) 0.42768(8) 0.35765(6) 0.0334(3) Uani 1 1 d . . . C94 C 1.20732(7) 0.41168(7) 0.34914(6) 0.0308(3) Uani 1 1 d . . . C95 C 1.25570(8) 0.34300(8) 0.36001(6) 0.0306(3) Uani 1 1 d . . . C96 C 1.23564(8) 0.28918(7) 0.37963(6) 0.0295(3) Uani 1 1 d . . . C97 C 1.04662(9) 0.38823(9) 0.38670(8) 0.0498(5) Uani 1 1 d . . . C98 C 1.00691(9) 0.37214(10) 0.35957(9) 0.0571(5) Uani 1 1 d . . . H98A H 1.0247 0.3535 0.3334 0.069 Uiso 1 1 calc R . . C99 C 0.94056(11) 0.38340(13) 0.37078(13) 0.0876(9) Uani 1 1 d . . . H99A H 0.9131 0.3726 0.3520 0.105 Uiso 1 1 calc R . . C100 C 0.91496(14) 0.40969(17) 0.40833(16) 0.1125(12) Uani 1 1 d . . . H10G H 0.8703 0.4159 0.4164 0.135 Uiso 1 1 calc R . . C101 C 0.95372(15) 0.42751(15) 0.43489(15) 0.1030(11) Uani 1 1 d . . . H10H H 0.9349 0.4474 0.4602 0.124 Uiso 1 1 calc R . . C102 C 1.01985(12) 0.41647(11) 0.42468(11) 0.0719(7) Uani 1 1 d . . . H10F H 1.0467 0.4280 0.4433 0.086 Uiso 1 1 calc R . . C103 C 1.08692(8) 0.50056(8) 0.34861(7) 0.0368(4) Uani 1 1 d . . . C104 C 1.02767(9) 0.53153(9) 0.31380(8) 0.0472(4) Uani 1 1 d . . . H10A H 1.0204 0.5073 0.2939 0.057 Uiso 1 1 calc R . . C105 C 0.97815(10) 0.59902(10) 0.30790(9) 0.0580(5) Uani 1 1 d . . . H10E H 0.9374 0.6203 0.2841 0.070 Uiso 1 1 calc R . . C106 C 0.98843(10) 0.63427(10) 0.33639(9) 0.0568(5) Uani 1 1 d . . . H10B H 0.9546 0.6796 0.3324 0.068 Uiso 1 1 calc R . . C107 C 1.04742(9) 0.60424(9) 0.37053(8) 0.0491(4) Uani 1 1 d . . . H10C H 1.0548 0.6292 0.3896 0.059 Uiso 1 1 calc R . . C108 C 1.09621(9) 0.53774(9) 0.37719(7) 0.0411(4) Uani 1 1 d . . . H10D H 1.1365 0.5170 0.4014 0.049 Uiso 1 1 calc R . . C109 C 1.22862(8) 0.46927(7) 0.33004(6) 0.0318(3) Uani 1 1 d . . . C110 C 1.19722(8) 0.52420(8) 0.28429(7) 0.0374(4) Uani 1 1 d . . . H11D H 1.1608 0.5264 0.2642 0.045 Uiso 1 1 calc R . . C111 C 1.21864(9) 0.57658(9) 0.26744(7) 0.0434(4) Uani 1 1 d . . . H11I H 1.1963 0.6146 0.2361 0.052 Uiso 1 1 calc R . . C112 C 1.27181(10) 0.57351(9) 0.29584(8) 0.0465(4) Uani 1 1 d . . . H11H H 1.2864 0.6092 0.2839 0.056 Uiso 1 1 calc R . . C113 C 1.30457(9) 0.51834(8) 0.34202(7) 0.0395(4) Uani 1 1 d . . . H11E H 1.3416 0.5159 0.3617 0.047 Uiso 1 1 calc R . . C114 C 1.28212(8) 0.46697(8) 0.35872(6) 0.0348(3) Uani 1 1 d . . . H11C H 1.3038 0.4295 0.3904 0.042 Uiso 1 1 calc R . . C115 C 1.32847(7) 0.32682(7) 0.34990(6) 0.0314(3) Uani 1 1 d . . . C116 C 1.34310(8) 0.35035(8) 0.30041(7) 0.0361(4) Uani 1 1 d . . . H11A H 1.3069 0.3766 0.2722 0.043 Uiso 1 1 calc R . . C117 C 1.41060(9) 0.33578(9) 0.29152(8) 0.0465(4) Uani 1 1 d . . . H11F H 1.4202 0.3522 0.2573 0.056 Uiso 1 1 calc R . . C118 C 1.46367(9) 0.29762(9) 0.33207(9) 0.0514(5) Uani 1 1 d . . . H11G H 1.5096 0.2883 0.3259 0.062 Uiso 1 1 calc R . . C119 C 1.44981(9) 0.27303(9) 0.38171(8) 0.0478(4) Uani 1 1 d . . . H11B H 1.4863 0.2462 0.4097 0.057 Uiso 1 1 calc R . . C120 C 1.38238(8) 0.28765(8) 0.39066(7) 0.0387(4) Uani 1 1 d . . . H12C H 1.3730 0.2708 0.4248 0.046 Uiso 1 1 calc R . . C121 C 1.28882(7) 0.21496(7) 0.39357(6) 0.0303(3) Uani 1 1 d . . . C122 C 1.32675(8) 0.19059(8) 0.35757(7) 0.0348(3) Uani 1 1 d . . . H12D H 1.3177 0.2208 0.3226 0.042 Uiso 1 1 calc R . . C123 C 1.37775(9) 0.12281(9) 0.37160(7) 0.0429(4) Uani 1 1 d . . . H12A H 1.4038 0.1071 0.3465 0.051 Uiso 1 1 calc R . . C124 C 1.39047(9) 0.07824(9) 0.42230(8) 0.0483(4) Uani 1 1 d . . . H12G H 1.4256 0.0320 0.4322 0.058 Uiso 1 1 calc R . . C125 C 1.35235(9) 0.10087(9) 0.45824(8) 0.0469(4) Uani 1 1 d . . . H12H H 1.3604 0.0699 0.4928 0.056 Uiso 1 1 calc R . . C126 C 1.30183(8) 0.16911(8) 0.44423(7) 0.0383(4) Uani 1 1 d . . . H12F H 1.2760 0.1845 0.4695 0.046 Uiso 1 1 calc R . . C127 C 0.84114(6) 0.03833(7) 0.37530(5) 0.0233(3) Uani 1 1 d . . . C128 C 0.82305(8) 0.09454(8) 0.32960(6) 0.0329(3) Uani 1 1 d . . . H12E H 0.8421 0.1263 0.3257 0.039 Uiso 1 1 calc R . . C129 C 0.77746(8) 0.10517(8) 0.28933(6) 0.0334(3) Uani 1 1 d . . . H12B H 0.7662 0.1436 0.2581 0.040 Uiso 1 1 calc R . . C130 C 0.74841(7) 0.05946(8) 0.29491(6) 0.0285(3) Uani 1 1 d . . . C131 C 0.76626(7) 0.00320(8) 0.34048(6) 0.0299(3) Uani 1 1 d . . . H13A H 0.7470 -0.0284 0.3445 0.036 Uiso 1 1 calc R . . C132 C 0.81205(7) -0.00723(7) 0.38027(6) 0.0269(3) Uani 1 1 d . . . H13B H 0.8238 -0.0460 0.4113 0.032 Uiso 1 1 calc R . . C133 C 0.69908(8) 0.07294(8) 0.25106(6) 0.0317(3) Uani 1 1 d . . . C134 C 0.62995(7) 0.08981(8) 0.25670(6) 0.0300(3) Uani 1 1 d . . . C135 C 0.58260(7) 0.10955(7) 0.21386(6) 0.0288(3) Uani 1 1 d . . . C136 C 0.60506(7) 0.11024(8) 0.16600(6) 0.0316(3) Uani 1 1 d . . . C137 C 0.67573(8) 0.08931(8) 0.16110(6) 0.0329(3) Uani 1 1 d . . . C138 C 0.72182(8) 0.07170(8) 0.20334(6) 0.0323(3) Uani 1 1 d . . . C139 C 0.60808(7) 0.08439(8) 0.30927(6) 0.0336(3) Uani 1 1 d . . . C140 C 0.60943(8) 0.12841(9) 0.33351(7) 0.0417(4) Uani 1 1 d . . . H14F H 0.6218 0.1646 0.3160 0.050 Uiso 1 1 calc R . . C141 C 0.59299(9) 0.12010(10) 0.38283(7) 0.0507(5) Uani 1 1 d . . . H14I H 0.5940 0.1507 0.3990 0.061 Uiso 1 1 calc R . . C142 C 0.57517(9) 0.06812(11) 0.40895(7) 0.0552(5) Uani 1 1 d . . . H14J H 0.5646 0.0623 0.4432 0.066 Uiso 1 1 calc R . . C143 C 0.57277(9) 0.02441(11) 0.38514(7) 0.0503(5) Uani 1 1 d . . . H14G H 0.5598 -0.0112 0.4029 0.060 Uiso 1 1 calc R . . C144 C 0.58898(8) 0.03195(9) 0.33578(6) 0.0402(4) Uani 1 1 d . . . H14H H 0.5872 0.0015 0.3197 0.048 Uiso 1 1 calc R . . C145 C 0.50840(7) 0.13032(8) 0.21986(5) 0.0295(3) Uani 1 1 d . . . C146 C 0.47018(8) 0.18839(8) 0.23296(6) 0.0340(3) Uani 1 1 d . . . H14A H 0.4920 0.2138 0.2399 0.041 Uiso 1 1 calc R . . C147 C 0.40074(8) 0.20943(9) 0.23598(6) 0.0388(4) Uani 1 1 d . . . H14C H 0.3748 0.2499 0.2441 0.047 Uiso 1 1 calc R . . C148 C 0.36873(8) 0.17147(9) 0.22720(6) 0.0401(4) Uani 1 1 d . . . H14E H 0.3211 0.1857 0.2293 0.048 Uiso 1 1 calc R . . C149 C 0.40655(8) 0.11345(9) 0.21552(6) 0.0386(4) Uani 1 1 d . . . H14B H 0.3850 0.0870 0.2102 0.046 Uiso 1 1 calc R . . C150 C 0.47577(8) 0.09262(8) 0.21134(6) 0.0326(3) Uani 1 1 d . . . H15B H 0.5011 0.0526 0.2027 0.039 Uiso 1 1 calc R . . C151 C 0.55406(8) 0.13448(9) 0.11977(6) 0.0353(3) Uani 1 1 d . . . C152 C 0.50180(9) 0.20089(10) 0.10274(7) 0.0470(4) Uani 1 1 d . . . H15G H 0.4994 0.2321 0.1195 0.056 Uiso 1 1 calc R . . C153 C 0.45203(10) 0.22304(13) 0.06082(7) 0.0602(6) Uani 1 1 d . . . H15H H 0.4162 0.2690 0.0492 0.072 Uiso 1 1 calc R . . C154 C 0.45542(10) 0.17737(13) 0.03638(7) 0.0576(5) Uani 1 1 d . . . H15F H 0.4212 0.1916 0.0086 0.069 Uiso 1 1 calc R . . C155 C 0.50759(10) 0.11279(13) 0.05232(7) 0.0544(5) Uani 1 1 d . . . H15E H 0.5105 0.0821 0.0349 0.065 Uiso 1 1 calc R . . C156 C 0.55678(9) 0.09056(11) 0.09353(6) 0.0432(4) Uani 1 1 d . . . H15C H 0.5930 0.0448 0.1042 0.052 Uiso 1 1 calc R . . C157 C 0.70156(8) 0.08458(9) 0.11126(6) 0.0388(4) Uani 1 1 d . . . C158 C 0.68517(9) 0.14309(11) 0.06838(7) 0.0477(4) Uani 1 1 d . . . H15D H 0.6555 0.1873 0.0698 0.057 Uiso 1 1 calc R . . C159 C 0.71177(10) 0.13826(14) 0.02252(8) 0.0646(6) Uani 1 1 d . . . H15I H 0.7010 0.1789 -0.0069 0.078 Uiso 1 1 calc R . . C160 C 0.75424(11) 0.07309(14) 0.02052(8) 0.0679(7) Uani 1 1 d . . . H16I H 0.7720 0.0692 -0.0106 0.081 Uiso 1 1 calc R . . C161 C 0.77057(10) 0.01420(12) 0.06343(8) 0.0573(5) Uani 1 1 d . . . H16F H 0.7994 -0.0302 0.0619 0.069 Uiso 1 1 calc R . . C162 C 0.74474(9) 0.02007(10) 0.10884(7) 0.0446(4) Uani 1 1 d . . . H16B H 0.7567 -0.0205 0.1386 0.053 Uiso 1 1 calc R . . C163 C 0.79688(8) 0.05047(9) 0.19868(6) 0.0394(4) Uani 1 1 d . . . C164 C 0.84530(9) -0.01642(11) 0.22747(7) 0.0515(5) Uani 1 1 d . . . H16D H 0.8307 -0.0484 0.2498 0.062 Uiso 1 1 calc R . . C165 C 0.91506(10) -0.03688(15) 0.22386(9) 0.0731(7) Uani 1 1 d . . . H16E H 0.9479 -0.0825 0.2438 0.088 Uiso 1 1 calc R . . C166 C 0.93600(11) 0.00903(18) 0.19152(10) 0.0799(8) Uani 1 1 d . . . H16G H 0.9835 -0.0049 0.1887 0.096 Uiso 1 1 calc R . . C167 C 0.88950(12) 0.07393(16) 0.16363(9) 0.0714(7) Uani 1 1 d . . . H16H H 0.9046 0.1057 0.1417 0.086 Uiso 1 1 calc R . . C168 C 0.81938(10) 0.09507(11) 0.16649(8) 0.0520(5) Uani 1 1 d . . . H16C H 0.7871 0.1407 0.1460 0.062 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 0.01820(16) 0.02128(17) 0.02461(19) -0.01219(15) 0.00834(14) -0.01040(14) Si2 0.01678(16) 0.01910(17) 0.02571(19) -0.01093(14) 0.00653(14) -0.00797(13) Si3 0.01848(17) 0.02035(17) 0.02612(19) -0.01150(15) 0.00810(14) -0.01100(14) Si4 0.01761(16) 0.02248(17) 0.02564(19) -0.01213(15) 0.00624(14) -0.01000(14) O1 0.0216(5) 0.0393(6) 0.0325(5) -0.0194(5) 0.0094(4) -0.0142(4) O2 0.0281(5) 0.0245(5) 0.0268(5) -0.0109(4) 0.0105(4) -0.0084(4) O3 0.0206(5) 0.0249(5) 0.0422(6) -0.0136(4) 0.0105(4) -0.0111(4) O4 0.0329(5) 0.0285(5) 0.0339(5) -0.0193(4) 0.0146(4) -0.0198(4) O5 0.0260(5) 0.0299(5) 0.0295(5) -0.0093(4) 0.0029(4) -0.0164(4) O6 0.0262(5) 0.0235(5) 0.0348(5) -0.0154(4) 0.0018(4) -0.0085(4) C1 0.0234(6) 0.0226(6) 0.0283(7) -0.0137(6) 0.0106(5) -0.0128(5) C2 0.0246(7) 0.0283(7) 0.0256(7) -0.0110(6) 0.0075(5) -0.0126(5) C3 0.0206(6) 0.0284(7) 0.0301(7) -0.0104(6) 0.0067(5) -0.0107(5) C4 0.0275(7) 0.0259(7) 0.0272(7) -0.0129(6) 0.0127(6) -0.0138(6) C5 0.0285(7) 0.0289(7) 0.0256(7) -0.0136(6) 0.0046(6) -0.0120(6) C6 0.0219(6) 0.0284(7) 0.0331(8) -0.0145(6) 0.0079(6) -0.0113(5) C7 0.0254(7) 0.0279(7) 0.0237(7) -0.0099(6) 0.0077(5) -0.0109(6) C8 0.0330(7) 0.0303(7) 0.0228(7) -0.0110(6) 0.0079(6) -0.0169(6) C9 0.0444(9) 0.0417(8) 0.0306(8) -0.0186(7) 0.0172(7) -0.0287(7) C10 0.0422(8) 0.0425(8) 0.0313(8) -0.0210(7) 0.0201(7) -0.0267(7) C11 0.0348(8) 0.0312(7) 0.0251(7) -0.0123(6) 0.0117(6) -0.0178(6) C12 0.0274(7) 0.0282(7) 0.0233(7) -0.0087(6) 0.0086(5) -0.0136(6) C13 0.0399(8) 0.0322(7) 0.0242(7) -0.0120(6) 0.0140(6) -0.0219(6) C14 0.0441(9) 0.0332(8) 0.0392(9) -0.0121(7) 0.0045(7) -0.0209(7) C15 0.0502(10) 0.0314(8) 0.0592(11) -0.0214(8) 0.0148(9) -0.0182(7) C16 0.0517(10) 0.0429(9) 0.0545(11) -0.0296(8) 0.0194(8) -0.0296(8) C17 0.0491(9) 0.0515(10) 0.0375(9) -0.0247(8) 0.0171(7) -0.0345(8) C18 0.0375(8) 0.0381(8) 0.0331(8) -0.0165(7) 0.0165(7) -0.0220(7) C19 0.0614(11) 0.0631(11) 0.0417(9) -0.0384(9) 0.0337(8) -0.0473(10) C20 0.0871(15) 0.0671(12) 0.0519(11) -0.0378(10) 0.0415(11) -0.0595(12) C21 0.112(2) 0.0830(15) 0.0727(14) -0.0551(13) 0.0656(14) -0.0795(16) C22 0.105(2) 0.112(2) 0.0922(17) -0.0820(16) 0.0785(16) -0.0935(18) C23 0.0704(14) 0.1136(19) 0.0779(15) -0.0701(15) 0.0507(12) -0.0708(14) C24 0.0598(12) 0.0835(14) 0.0553(11) -0.0474(11) 0.0340(9) -0.0520(11) C25 0.0538(10) 0.0636(11) 0.0469(10) -0.0393(9) 0.0336(8) -0.0454(9) C26 0.0746(14) 0.0995(16) 0.0471(11) -0.0450(11) 0.0382(10) -0.0642(13) C27 0.1023(19) 0.136(2) 0.0593(14) -0.0660(16) 0.0586(14) -0.091(2) C28 0.100(2) 0.115(2) 0.112(2) -0.0909(19) 0.0863(18) -0.0828(19) C29 0.0918(17) 0.0779(15) 0.134(2) -0.0724(17) 0.0876(17) -0.0607(14) C30 0.0681(13) 0.0582(12) 0.0847(15) -0.0445(11) 0.0539(12) -0.0426(11) C31 0.0311(7) 0.0363(8) 0.0292(8) -0.0164(6) 0.0144(6) -0.0197(6) C32 0.0461(9) 0.0366(8) 0.0337(9) -0.0152(7) 0.0088(7) -0.0189(7) C33 0.0571(11) 0.0546(11) 0.0332(9) -0.0220(8) 0.0053(8) -0.0260(9) C34 0.0513(10) 0.0505(10) 0.0469(10) -0.0331(9) 0.0185(8) -0.0297(8) C35 0.0498(10) 0.0358(8) 0.0470(10) -0.0192(8) 0.0113(8) -0.0230(8) C36 0.0418(9) 0.0359(8) 0.0349(8) -0.0134(7) 0.0055(7) -0.0204(7) C37 0.0290(7) 0.0287(7) 0.0336(8) -0.0160(6) 0.0117(6) -0.0147(6) C38 0.0390(9) 0.0519(10) 0.0399(9) -0.0239(8) 0.0148(7) -0.0252(8) C39 0.0398(9) 0.0714(13) 0.0622(12) -0.0374(11) 0.0189(9) -0.0351(9) C40 0.0411(10) 0.0485(10) 0.0767(14) -0.0252(10) 0.0280(9) -0.0301(8) C41 0.0385(9) 0.0351(9) 0.0604(12) -0.0103(8) 0.0222(8) -0.0168(7) C42 0.0289(7) 0.0294(7) 0.0418(9) -0.0091(7) 0.0107(6) -0.0104(6) C43 0.0192(6) 0.0214(6) 0.0333(8) -0.0128(6) 0.0058(5) -0.0077(5) C44 0.0285(7) 0.0225(7) 0.0354(8) -0.0095(6) 0.0108(6) -0.0097(6) C45 0.0247(7) 0.0275(7) 0.0434(9) -0.0153(7) 0.0143(6) -0.0086(6) C46 0.0233(7) 0.0234(7) 0.0387(8) -0.0129(6) 0.0053(6) -0.0088(5) C47 0.0307(7) 0.0222(7) 0.0357(8) -0.0078(6) 0.0096(6) -0.0106(6) C48 0.0240(7) 0.0267(7) 0.0394(8) -0.0126(6) 0.0115(6) -0.0094(6) C49 0.0263(7) 0.0232(7) 0.0369(8) -0.0107(6) 0.0098(6) -0.0098(6) C50 0.0293(7) 0.0158(6) 0.0377(8) -0.0120(6) 0.0158(6) -0.0107(5) C51 0.0234(7) 0.0224(7) 0.0362(8) -0.0106(6) 0.0062(6) -0.0086(5) C52 0.0260(7) 0.0225(7) 0.0369(8) -0.0118(6) 0.0091(6) -0.0105(6) C53 0.0256(7) 0.0247(7) 0.0368(8) -0.0128(6) 0.0094(6) -0.0100(6) C54 0.0277(7) 0.0228(7) 0.0411(9) -0.0140(6) 0.0086(6) -0.0091(6) C55 0.0262(7) 0.0194(6) 0.0458(9) -0.0149(6) 0.0082(6) -0.0067(5) C56 0.0279(7) 0.0313(8) 0.0424(9) -0.0125(7) 0.0078(6) -0.0103(6) C57 0.0271(7) 0.0403(9) 0.0563(11) -0.0219(8) 0.0064(7) -0.0155(7) C58 0.0357(8) 0.0318(8) 0.0425(9) -0.0147(7) -0.0044(7) -0.0098(7) C59 0.0441(9) 0.0330(8) 0.0379(9) -0.0116(7) 0.0050(7) -0.0180(7) C60 0.0316(8) 0.0307(8) 0.0419(9) -0.0132(7) 0.0085(7) -0.0163(6) C61 0.0282(7) 0.0185(6) 0.0370(8) -0.0092(6) 0.0015(6) -0.0045(5) C62 0.0316(8) 0.0250(7) 0.0411(9) -0.0097(7) -0.0005(6) -0.0080(6) C63 0.0470(10) 0.0280(8) 0.0476(10) -0.0140(7) -0.0056(8) -0.0130(7) C64 0.0557(11) 0.0325(8) 0.0400(9) -0.0182(7) 0.0042(8) -0.0127(8) C65 0.0445(9) 0.0336(8) 0.0411(9) -0.0159(7) 0.0121(7) -0.0133(7) C66 0.0317(7) 0.0230(7) 0.0417(9) -0.0129(6) 0.0044(6) -0.0092(6) C67 0.0272(7) 0.0239(7) 0.0322(8) -0.0121(6) 0.0079(6) -0.0061(6) C68 0.0307(7) 0.0311(7) 0.0337(8) -0.0132(6) 0.0073(6) -0.0098(6) C69 0.0278(7) 0.0382(8) 0.0356(9) -0.0152(7) 0.0051(6) -0.0057(6) C70 0.0389(9) 0.0291(8) 0.0327(8) -0.0100(7) 0.0021(7) -0.0005(7) C71 0.0474(9) 0.0268(7) 0.0365(9) -0.0127(7) 0.0082(7) -0.0110(7) C72 0.0346(8) 0.0277(7) 0.0334(8) -0.0115(6) 0.0053(6) -0.0112(6) C73 0.0267(7) 0.0244(7) 0.0392(8) -0.0156(6) 0.0091(6) -0.0068(6) C74 0.0372(8) 0.0340(8) 0.0421(9) -0.0101(7) 0.0026(7) -0.0131(7) C75 0.0502(10) 0.0427(10) 0.0414(10) -0.0116(8) 0.0008(8) -0.0160(8) C76 0.0453(10) 0.0511(11) 0.0487(11) -0.0240(9) -0.0003(8) -0.0148(8) C77 0.0399(9) 0.0437(9) 0.0534(11) -0.0236(8) 0.0058(8) -0.0189(8) C78 0.0371(8) 0.0332(8) 0.0442(9) -0.0165(7) 0.0084(7) -0.0159(7) C79 0.0289(7) 0.0293(8) 0.0432(9) -0.0181(7) 0.0009(7) -0.0031(6) C80 0.0395(9) 0.0327(8) 0.0614(12) -0.0227(8) -0.0013(8) -0.0101(7) C81 0.0527(11) 0.0425(10) 0.0883(17) -0.0380(11) -0.0057(11) -0.0123(9) C82 0.0619(13) 0.0551(13) 0.0878(17) -0.0509(13) 0.0003(12) -0.0019(10) C83 0.0692(14) 0.0700(15) 0.0629(14) -0.0436(12) 0.0103(11) -0.0062(11) C84 0.0489(10) 0.0420(10) 0.0482(11) -0.0251(8) 0.0067(8) -0.0028(8) C85 0.0187(6) 0.0240(6) 0.0336(8) -0.0129(6) 0.0088(5) -0.0113(5) C86 0.0307(7) 0.0287(7) 0.0353(8) -0.0166(6) 0.0124(6) -0.0191(6) C87 0.0331(7) 0.0326(7) 0.0374(8) -0.0165(7) 0.0174(6) -0.0209(6) C88 0.0309(7) 0.0290(7) 0.0467(9) -0.0179(7) 0.0158(7) -0.0204(6) C89 0.0434(9) 0.0411(8) 0.0450(9) -0.0284(7) 0.0219(7) -0.0314(7) C90 0.0333(7) 0.0344(8) 0.0364(8) -0.0187(7) 0.0161(6) -0.0224(6) C91 0.0381(8) 0.0348(8) 0.0432(9) -0.0210(7) 0.0193(7) -0.0254(7) C92 0.0334(8) 0.0348(8) 0.0541(10) -0.0224(7) 0.0195(7) -0.0224(7) C93 0.0301(7) 0.0299(7) 0.0470(9) -0.0178(7) 0.0123(7) -0.0164(6) C94 0.0319(7) 0.0306(7) 0.0391(8) -0.0145(7) 0.0117(6) -0.0209(6) C95 0.0329(7) 0.0329(7) 0.0374(8) -0.0164(7) 0.0123(6) -0.0220(6) C96 0.0362(8) 0.0292(7) 0.0357(8) -0.0164(6) 0.0134(6) -0.0224(6) C97 0.0386(9) 0.0363(9) 0.0847(14) -0.0257(9) 0.0319(9) -0.0235(7) C98 0.0346(9) 0.0448(10) 0.0946(16) -0.0209(10) 0.0185(10) -0.0230(8) C99 0.0412(12) 0.0704(15) 0.157(3) -0.0384(17) 0.0306(15) -0.0320(11) C100 0.0575(15) 0.101(2) 0.203(4) -0.073(2) 0.074(2) -0.0454(15) C101 0.0880(19) 0.097(2) 0.164(3) -0.077(2) 0.089(2) -0.0568(17) C102 0.0716(14) 0.0610(13) 0.1154(19) -0.0532(13) 0.0653(14) -0.0442(11) C103 0.0341(8) 0.0321(8) 0.0527(10) -0.0187(7) 0.0189(7) -0.0202(7) C104 0.0360(9) 0.0420(9) 0.0698(13) -0.0271(9) 0.0120(8) -0.0176(7) C105 0.0353(9) 0.0505(11) 0.0853(15) -0.0316(11) 0.0079(9) -0.0106(8) C106 0.0443(10) 0.0383(10) 0.0878(15) -0.0292(10) 0.0205(10) -0.0135(8) C107 0.0460(10) 0.0431(10) 0.0712(13) -0.0322(9) 0.0213(9) -0.0231(8) C108 0.0360(8) 0.0385(9) 0.0606(11) -0.0267(8) 0.0195(8) -0.0209(7) C109 0.0330(8) 0.0288(7) 0.0437(9) -0.0178(7) 0.0164(7) -0.0194(6) C110 0.0342(8) 0.0315(8) 0.0513(10) -0.0158(7) 0.0126(7) -0.0183(7) C111 0.0467(10) 0.0325(8) 0.0512(11) -0.0105(8) 0.0115(8) -0.0208(7) C112 0.0550(11) 0.0392(9) 0.0624(12) -0.0227(9) 0.0203(9) -0.0330(8) C113 0.0397(9) 0.0369(8) 0.0564(11) -0.0237(8) 0.0158(8) -0.0248(7) C114 0.0375(8) 0.0314(8) 0.0434(9) -0.0187(7) 0.0135(7) -0.0187(7) C115 0.0292(7) 0.0265(7) 0.0477(9) -0.0174(7) 0.0109(7) -0.0174(6) C116 0.0381(8) 0.0296(7) 0.0505(10) -0.0191(7) 0.0191(7) -0.0206(7) C117 0.0481(10) 0.0405(9) 0.0690(12) -0.0285(9) 0.0324(9) -0.0299(8) C118 0.0348(9) 0.0441(10) 0.0922(15) -0.0371(10) 0.0276(10) -0.0238(8) C119 0.0325(8) 0.0394(9) 0.0797(14) -0.0308(9) 0.0072(9) -0.0160(7) C120 0.0387(8) 0.0338(8) 0.0544(10) -0.0216(8) 0.0114(8) -0.0214(7) C121 0.0316(7) 0.0309(7) 0.0404(9) -0.0174(7) 0.0119(6) -0.0213(6) C122 0.0372(8) 0.0361(8) 0.0431(9) -0.0186(7) 0.0107(7) -0.0237(7) C123 0.0405(9) 0.0387(9) 0.0608(11) -0.0290(9) 0.0151(8) -0.0195(7) C124 0.0413(9) 0.0346(9) 0.0653(13) -0.0161(9) 0.0041(9) -0.0144(7) C125 0.0469(10) 0.0373(9) 0.0510(11) -0.0060(8) 0.0014(8) -0.0206(8) C126 0.0415(9) 0.0389(9) 0.0435(9) -0.0167(7) 0.0102(7) -0.0245(7) C127 0.0187(6) 0.0279(7) 0.0277(7) -0.0150(6) 0.0065(5) -0.0103(5) C128 0.0334(8) 0.0365(8) 0.0346(8) -0.0126(7) 0.0007(6) -0.0204(7) C129 0.0395(8) 0.0329(8) 0.0307(8) -0.0085(6) 0.0021(6) -0.0203(7) C130 0.0243(7) 0.0342(7) 0.0304(8) -0.0150(6) 0.0028(6) -0.0132(6) C131 0.0278(7) 0.0328(7) 0.0360(8) -0.0142(6) 0.0044(6) -0.0179(6) C132 0.0230(6) 0.0289(7) 0.0311(8) -0.0104(6) 0.0047(6) -0.0136(6) C133 0.0322(7) 0.0309(7) 0.0336(8) -0.0114(6) 0.0038(6) -0.0153(6) C134 0.0316(7) 0.0342(8) 0.0284(8) -0.0121(6) 0.0015(6) -0.0171(6) C135 0.0272(7) 0.0326(7) 0.0295(8) -0.0115(6) 0.0015(6) -0.0155(6) C136 0.0295(7) 0.0398(8) 0.0299(8) -0.0124(7) 0.0031(6) -0.0191(6) C137 0.0313(8) 0.0387(8) 0.0333(8) -0.0134(7) 0.0064(6) -0.0190(6) C138 0.0304(7) 0.0377(8) 0.0337(8) -0.0127(7) 0.0070(6) -0.0194(6) C139 0.0257(7) 0.0428(9) 0.0309(8) -0.0147(7) 0.0001(6) -0.0125(6) C140 0.0318(8) 0.0452(9) 0.0442(10) -0.0233(8) 0.0008(7) -0.0076(7) C141 0.0406(9) 0.0579(11) 0.0458(11) -0.0304(9) -0.0039(8) -0.0052(8) C142 0.0413(10) 0.0721(13) 0.0356(10) -0.0218(10) 0.0073(8) -0.0082(9) C143 0.0427(10) 0.0615(12) 0.0373(10) -0.0089(9) 0.0062(8) -0.0210(9) C144 0.0356(8) 0.0492(10) 0.0341(9) -0.0124(7) 0.0039(7) -0.0189(7) C145 0.0292(7) 0.0387(8) 0.0248(7) -0.0114(6) 0.0041(6) -0.0186(6) C146 0.0334(8) 0.0375(8) 0.0373(9) -0.0163(7) 0.0051(6) -0.0189(7) C147 0.0369(8) 0.0439(9) 0.0424(9) -0.0235(8) 0.0120(7) -0.0180(7) C148 0.0303(8) 0.0570(10) 0.0405(9) -0.0210(8) 0.0121(7) -0.0235(7) C149 0.0383(8) 0.0555(10) 0.0377(9) -0.0210(8) 0.0119(7) -0.0316(8) C150 0.0345(8) 0.0403(8) 0.0311(8) -0.0176(7) 0.0095(6) -0.0201(7) C151 0.0299(8) 0.0548(10) 0.0241(7) -0.0093(7) 0.0054(6) -0.0249(7) C152 0.0385(9) 0.0613(11) 0.0366(9) -0.0078(8) 0.0050(7) -0.0249(8) C153 0.0375(10) 0.0814(15) 0.0394(10) 0.0041(10) 0.0001(8) -0.0246(10) C154 0.0479(11) 0.1025(17) 0.0312(9) -0.0175(11) 0.0083(8) -0.0457(12) C155 0.0441(10) 0.1036(17) 0.0364(10) -0.0307(11) 0.0139(8) -0.0471(12) C156 0.0397(9) 0.0744(12) 0.0328(9) -0.0254(9) 0.0125(7) -0.0362(9) C157 0.0303(8) 0.0594(10) 0.0338(9) -0.0165(8) 0.0053(6) -0.0261(8) C158 0.0329(8) 0.0673(12) 0.0367(9) -0.0107(9) 0.0080(7) -0.0225(8) C159 0.0436(11) 0.0975(17) 0.0368(10) -0.0097(11) 0.0118(8) -0.0273(11) C160 0.0460(11) 0.1101(19) 0.0366(11) -0.0239(12) 0.0156(9) -0.0264(12) C161 0.0396(10) 0.0847(15) 0.0478(11) -0.0333(11) 0.0106(8) -0.0204(10) C162 0.0387(9) 0.0612(11) 0.0402(10) -0.0239(9) 0.0087(7) -0.0235(8) C163 0.0303(8) 0.0562(10) 0.0377(9) -0.0220(8) 0.0052(7) -0.0204(7) C164 0.0361(9) 0.0669(12) 0.0435(10) -0.0252(9) 0.0055(8) -0.0113(9) C165 0.0342(10) 0.113(2) 0.0541(13) -0.0387(13) 0.0029(9) -0.0088(11) C166 0.0326(10) 0.154(3) 0.0621(14) -0.0506(17) 0.0123(10) -0.0401(14) C167 0.0510(13) 0.125(2) 0.0624(14) -0.0387(15) 0.0195(11) -0.0572(15) C168 0.0434(10) 0.0735(13) 0.0492(11) -0.0198(10) 0.0083(8) -0.0360(10) _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 _geom_bond_publ_flag Si1 O1 1.6060(10) . ? Si1 O2 1.6096(10) . ? Si1 O4 1.6161(10) 2_756 ? Si1 C1 1.8275(13) . ? Si2 O2 1.6092(10) . ? Si2 O6 1.6117(10) . ? Si2 O3 1.6120(10) . ? Si2 C43 1.8307(13) . ? Si3 O5 1.6096(10) . ? Si3 O3 1.6134(9) . ? Si3 O4 1.6140(10) . ? Si3 C85 1.8289(14) . ? Si4 O5 1.6108(10) 2_756 ? Si4 O1 1.6174(9) 2_756 ? Si4 O6 1.6178(10) . ? Si4 C127 1.8316(14) . ? O1 Si4 1.6174(10) 2_756 ? O4 Si1 1.6161(10) 2_756 ? O5 Si4 1.6108(10) 2_756 ? C1 C6 1.395(2) . ? C1 C2 1.4011(18) . ? C2 C3 1.3829(18) . ? C3 C4 1.392(2) . ? C4 C5 1.3845(19) . ? C4 C7 1.4986(18) . ? C5 C6 1.3928(19) . ? C7 C12 1.3966(19) . ? C7 C8 1.4052(19) . ? C8 C9 1.3986(19) . ? C8 C13 1.4933(19) . ? C9 C10 1.399(2) . ? C9 C19 1.504(2) . ? C10 C11 1.392(2) . ? C10 C25 1.504(2) . ? C11 C12 1.4138(18) . ? C11 C31 1.495(2) . ? C12 C37 1.4971(19) . ? C13 C18 1.387(2) . ? C13 C14 1.388(2) . ? C14 C15 1.389(2) . ? C15 C16 1.385(3) . ? C16 C17 1.369(2) . ? C17 C18 1.390(2) . ? C19 C20 1.379(3) . ? C19 C24 1.388(3) . ? C20 C21 1.401(3) . ? C21 C22 1.352(4) . ? C22 C23 1.396(4) . ? C23 C24 1.382(3) . ? C25 C30 1.374(3) . ? C25 C26 1.384(3) . ? C26 C27 1.396(3) . ? C27 C28 1.364(4) . ? C28 C29 1.363(4) . ? C29 C30 1.395(3) . ? C31 C36 1.386(2) . ? C31 C32 1.386(2) . ? C32 C33 1.389(2) . ? C33 C34 1.368(3) . ? C34 C35 1.381(3) . ? C35 C36 1.384(2) . ? C37 C38 1.385(2) . ? C37 C42 1.392(2) . ? C38 C39 1.397(2) . ? C39 C40 1.397(3) . ? C40 C41 1.372(3) . ? C41 C42 1.393(2) . ? C43 C48 1.386(2) . ? C43 C44 1.4009(18) . ? C44 C45 1.3816(19) . ? C45 C46 1.391(2) . ? C46 C47 1.380(2) . ? C46 C49 1.4935(19) . ? C47 C48 1.3979(19) . ? C49 C54 1.402(2) . ? C49 C50 1.4077(19) . ? C50 C51 1.4373(18) . ? C50 C55 1.459(2) . ? C51 C52 1.404(2) . ? C51 C61 1.496(2) . ? C52 C53 1.4182(19) . ? C52 C67 1.4908(19) . ? C53 C54 1.4021(19) . ? C53 C73 1.483(2) . ? C54 C79 1.499(2) . ? C55 C56 1.388(2) . ? C55 C60 1.395(2) . ? C56 C57 1.384(2) . ? C57 C58 1.361(2) . ? C58 C59 1.390(2) . ? C59 C60 1.377(2) . ? C61 C62 1.387(2) . ? C61 C66 1.399(2) . ? C62 C63 1.384(2) . ? C63 C64 1.377(3) . ? C64 C65 1.393(3) . ? C65 C66 1.382(2) . ? C67 C68 1.380(2) . ? C67 C72 1.406(2) . ? C68 C69 1.390(2) . ? C69 C70 1.385(2) . ? C70 C71 1.366(2) . ? C71 C72 1.390(2) . ? C73 C74 1.383(2) . ? C73 C78 1.396(2) . ? C74 C75 1.390(2) . ? C75 C76 1.363(3) . ? C76 C77 1.377(3) . ? C77 C78 1.376(2) . ? C79 C80 1.381(2) . ? C79 C84 1.381(2) . ? C80 C81 1.386(2) . ? C81 C82 1.352(3) . ? C82 C83 1.399(4) . ? C83 C84 1.407(3) . ? C85 C86 1.3936(19) . ? C85 C90 1.3953(19) . ? C86 C87 1.3866(19) . ? C87 C88 1.389(2) . ? C88 C89 1.389(2) . ? C88 C91 1.4896(19) . ? C89 C90 1.388(2) . ? C91 C96 1.388(2) . ? C91 C92 1.407(2) . ? C92 C93 1.405(2) . ? C92 C97 1.498(2) . ? C93 C94 1.414(2) . ? C93 C103 1.492(2) . ? C94 C95 1.395(2) . ? C94 C109 1.5011(19) . ? C95 C96 1.4090(19) . ? C95 C115 1.5026(19) . ? C96 C121 1.506(2) . ? C97 C98 1.382(3) . ? C97 C102 1.397(3) . ? C98 C99 1.397(3) . ? C99 C100 1.358(4) . ? C100 C101 1.384(5) . ? C101 C102 1.386(3) . ? C103 C104 1.383(2) . ? C103 C108 1.402(2) . ? C104 C105 1.407(2) . ? C105 C106 1.373(3) . ? C106 C107 1.371(3) . ? C107 C108 1.381(2) . ? C109 C110 1.379(2) . ? C109 C114 1.391(2) . ? C110 C111 1.395(2) . ? C111 C112 1.372(3) . ? C112 C113 1.393(3) . ? C113 C114 1.390(2) . ? C115 C116 1.380(2) . ? C115 C120 1.394(2) . ? C116 C117 1.392(2) . ? C117 C118 1.380(3) . ? C118 C119 1.381(3) . ? C119 C120 1.391(2) . ? C121 C122 1.384(2) . ? C121 C126 1.392(2) . ? C122 C123 1.389(2) . ? C123 C124 1.384(3) . ? C124 C125 1.370(3) . ? C125 C126 1.393(2) . ? C127 C128 1.386(2) . ? C127 C132 1.3946(19) . ? C128 C129 1.393(2) . ? C129 C130 1.394(2) . ? C130 C131 1.385(2) . ? C130 C133 1.496(2) . ? C131 C132 1.388(2) . ? C133 C134 1.400(2) . ? C133 C138 1.404(2) . ? C134 C135 1.403(2) . ? C134 C139 1.502(2) . ? C135 C136 1.398(2) . ? C135 C145 1.4946(19) . ? C136 C137 1.417(2) . ? C136 C151 1.497(2) . ? C137 C138 1.388(2) . ? C137 C157 1.496(2) . ? C138 C163 1.504(2) . ? C139 C140 1.384(2) . ? C139 C144 1.401(2) . ? C140 C141 1.375(3) . ? C141 C142 1.372(3) . ? C142 C143 1.377(3) . ? C143 C144 1.376(2) . ? C145 C146 1.391(2) . ? C145 C150 1.393(2) . ? C146 C147 1.383(2) . ? C147 C148 1.391(2) . ? C148 C149 1.367(2) . ? C149 C150 1.384(2) . ? C151 C152 1.375(3) . ? C151 C156 1.396(2) . ? C152 C153 1.403(3) . ? C153 C154 1.390(3) . ? C154 C155 1.349(3) . ? C155 C156 1.381(2) . ? C157 C158 1.373(2) . ? C157 C162 1.389(3) . ? C158 C159 1.400(3) . ? C159 C160 1.393(3) . ? C160 C161 1.378(3) . ? C161 C162 1.388(2) . ? C163 C168 1.366(3) . ? C163 C164 1.392(3) . ? C164 C165 1.393(3) . ? C165 C166 1.366(4) . ? C166 C167 1.347(4) . ? C167 C168 1.396(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 _geom_angle_publ_flag O1 Si1 O2 110.08(5) . . ? O1 Si1 O4 110.06(5) . 2_756 ? O2 Si1 O4 107.72(5) . 2_756 ? O1 Si1 C1 110.17(6) . . ? O2 Si1 C1 108.55(5) . . ? O4 Si1 C1 110.20(5) 2_756 . ? O2 Si2 O6 108.47(5) . . ? O2 Si2 O3 110.25(5) . . ? O6 Si2 O3 108.79(5) . . ? O2 Si2 C43 109.24(6) . . ? O6 Si2 C43 110.06(6) . . ? O3 Si2 C43 110.02(6) . . ? O5 Si3 O3 108.49(5) . . ? O5 Si3 O4 110.47(5) . . ? O3 Si3 O4 108.70(5) . . ? O5 Si3 C85 110.38(6) . . ? O3 Si3 C85 108.96(5) . . ? O4 Si3 C85 109.79(6) . . ? O5 Si4 O1 109.45(5) 2_756 2_756 ? O5 Si4 O6 110.05(5) 2_756 . ? O1 Si4 O6 107.99(5) 2_756 . ? O5 Si4 C127 110.42(6) 2_756 . ? O1 Si4 C127 109.18(6) 2_756 . ? O6 Si4 C127 109.71(6) . . ? Si1 O1 Si4 147.22(7) . 2_756 ? Si2 O2 Si1 154.24(6) . . ? Si2 O3 Si3 147.87(7) . . ? Si3 O4 Si1 144.19(7) . 2_756 ? Si3 O5 Si4 153.52(7) . 2_756 ? Si2 O6 Si4 144.89(7) . . ? C6 C1 C2 118.21(12) . . ? C6 C1 Si1 123.77(10) . . ? C2 C1 Si1 118.01(10) . . ? C3 C2 C1 120.88(13) . . ? C2 C3 C4 120.44(12) . . ? C5 C4 C3 119.28(12) . . ? C5 C4 C7 122.61(13) . . ? C3 C4 C7 118.11(12) . . ? C4 C5 C6 120.41(13) . . ? C5 C6 C1 120.76(12) . . ? C12 C7 C8 120.82(12) . . ? C12 C7 C4 120.54(12) . . ? C8 C7 C4 118.61(12) . . ? C9 C8 C7 119.33(13) . . ? C9 C8 C13 121.40(13) . . ? C7 C8 C13 119.27(12) . . ? C8 C9 C10 119.96(13) . . ? C8 C9 C19 121.24(13) . . ? C10 C9 C19 118.79(13) . . ? C11 C10 C9 120.45(13) . . ? C11 C10 C25 120.05(13) . . ? C9 C10 C25 119.49(13) . . ? C10 C11 C12 120.02(13) . . ? C10 C11 C31 119.51(12) . . ? C12 C11 C31 120.46(12) . . ? C7 C12 C11 118.99(12) . . ? C7 C12 C37 121.48(12) . . ? C11 C12 C37 119.46(12) . . ? C18 C13 C14 118.17(14) . . ? C18 C13 C8 122.78(13) . . ? C14 C13 C8 119.01(14) . . ? C13 C14 C15 121.08(16) . . ? C16 C15 C14 119.80(16) . . ? C17 C16 C15 119.69(15) . . ? C16 C17 C18 120.48(16) . . ? C13 C18 C17 120.75(15) . . ? C20 C19 C24 119.02(17) . . ? C20 C19 C9 121.31(18) . . ? C24 C19 C9 119.55(17) . . ? C19 C20 C21 120.0(2) . . ? C22 C21 C20 120.6(2) . . ? C21 C22 C23 120.14(19) . . ? C24 C23 C22 119.3(2) . . ? C23 C24 C19 120.9(2) . . ? C30 C25 C26 119.08(17) . . ? C30 C25 C10 120.09(16) . . ? C26 C25 C10 120.80(18) . . ? C25 C26 C27 119.0(2) . . ? C28 C27 C26 121.6(2) . . ? C29 C28 C27 119.3(2) . . ? C28 C29 C30 120.0(3) . . ? C25 C30 C29 120.9(2) . . ? C36 C31 C32 118.84(14) . . ? C36 C31 C11 121.83(13) . . ? C32 C31 C11 119.32(13) . . ? C31 C32 C33 120.69(15) . . ? C34 C33 C32 120.19(16) . . ? C33 C34 C35 119.42(15) . . ? C34 C35 C36 120.89(16) . . ? C35 C36 C31 119.94(15) . . ? C38 C37 C42 118.94(14) . . ? C38 C37 C12 120.40(13) . . ? C42 C37 C12 120.67(13) . . ? C37 C38 C39 120.92(16) . . ? C38 C39 C40 119.35(17) . . ? C41 C40 C39 119.91(16) . . ? C40 C41 C42 120.53(17) . . ? C37 C42 C41 120.34(16) . . ? C48 C43 C44 118.00(12) . . ? C48 C43 Si2 121.72(10) . . ? C44 C43 Si2 120.23(10) . . ? C45 C44 C43 120.85(13) . . ? C44 C45 C46 120.67(13) . . ? C47 C46 C45 118.94(12) . . ? C47 C46 C49 121.35(13) . . ? C45 C46 C49 119.59(12) . . ? C46 C47 C48 120.38(13) . . ? C43 C48 C47 121.00(13) . . ? C54 C49 C50 121.63(12) . . ? C54 C49 C46 118.70(13) . . ? C50 C49 C46 119.64(13) . . ? C49 C50 C51 117.80(13) . . ? C49 C50 C55 120.23(12) . . ? C51 C50 C55 121.97(12) . . ? C52 C51 C50 120.56(13) . . ? C52 C51 C61 121.66(12) . . ? C50 C51 C61 117.56(13) . . ? C51 C52 C53 120.08(12) . . ? C51 C52 C67 120.32(12) . . ? C53 C52 C67 119.56(13) . . ? C54 C53 C52 119.56(14) . . ? C54 C53 C73 118.15(13) . . ? C52 C53 C73 122.29(12) . . ? C49 C54 C53 120.26(13) . . ? C49 C54 C79 119.22(12) . . ? C53 C54 C79 120.51(14) . . ? C56 C55 C60 118.38(14) . . ? C56 C55 C50 119.99(14) . . ? C60 C55 C50 121.57(13) . . ? C57 C56 C55 121.04(15) . . ? C58 C57 C56 120.05(15) . . ? C57 C58 C59 119.93(15) . . ? C60 C59 C58 120.38(15) . . ? C59 C60 C55 120.18(14) . . ? C62 C61 C66 118.36(14) . . ? C62 C61 C51 122.89(13) . . ? C66 C61 C51 118.52(13) . . ? C63 C62 C61 120.42(15) . . ? C64 C63 C62 120.97(16) . . ? C63 C64 C65 119.38(16) . . ? C66 C65 C64 119.67(16) . . ? C65 C66 C61 121.12(15) . . ? C68 C67 C72 118.51(13) . . ? C68 C67 C52 122.80(13) . . ? C72 C67 C52 118.58(13) . . ? C67 C68 C69 120.96(15) . . ? C70 C69 C68 120.00(15) . . ? C71 C70 C69 119.71(14) . . ? C70 C71 C72 120.95(15) . . ? C71 C72 C67 119.83(15) . . ? C74 C73 C78 118.40(15) . . ? C74 C73 C53 122.44(14) . . ? C78 C73 C53 119.03(14) . . ? C73 C74 C75 119.98(16) . . ? C76 C75 C74 121.10(17) . . ? C75 C76 C77 119.41(17) . . ? C78 C77 C76 120.36(17) . . ? C77 C78 C73 120.74(16) . . ? C80 C79 C84 118.96(16) . . ? C80 C79 C54 120.78(15) . . ? C84 C79 C54 120.23(15) . . ? C79 C80 C81 120.48(19) . . ? C82 C81 C80 121.1(2) . . ? C81 C82 C83 119.97(19) . . ? C82 C83 C84 118.8(2) . . ? C79 C84 C83 120.6(2) . . ? C86 C85 C90 118.16(12) . . ? C86 C85 Si3 122.52(10) . . ? C90 C85 Si3 119.25(10) . . ? C87 C86 C85 120.80(13) . . ? C86 C87 C88 120.60(13) . . ? C89 C88 C87 119.05(13) . . ? C89 C88 C91 120.51(13) . . ? C87 C88 C91 120.43(13) . . ? C90 C89 C88 120.24(13) . . ? C89 C90 C85 121.07(13) . . ? C96 C91 C92 120.38(13) . . ? C96 C91 C88 120.47(13) . . ? C92 C91 C88 119.15(13) . . ? C93 C92 C91 119.99(13) . . ? C93 C92 C97 120.90(13) . . ? C91 C92 C97 119.10(13) . . ? C92 C93 C94 119.20(13) . . ? C92 C93 C103 119.63(13) . . ? C94 C93 C103 121.14(13) . . ? C95 C94 C93 120.57(13) . . ? C95 C94 C109 120.14(13) . . ? C93 C94 C109 119.25(13) . . ? C94 C95 C96 119.64(13) . . ? C94 C95 C115 120.02(12) . . ? C96 C95 C115 120.33(13) . . ? C91 C96 C95 120.21(13) . . ? C91 C96 C121 120.41(12) . . ? C95 C96 C121 119.35(12) . . ? C98 C97 C102 119.82(18) . . ? C98 C97 C92 120.27(17) . . ? C102 C97 C92 119.89(18) . . ? C97 C98 C99 119.7(2) . . ? C100 C99 C98 120.5(3) . . ? C99 C100 C101 120.2(2) . . ? C100 C101 C102 120.4(3) . . ? C101 C102 C97 119.3(3) . . ? C104 C103 C108 118.74(15) . . ? C104 C103 C93 120.75(15) . . ? C108 C103 C93 120.44(15) . . ? C103 C104 C105 119.75(17) . . ? C106 C105 C104 120.38(19) . . ? C107 C106 C105 120.22(17) . . ? C106 C107 C108 120.12(18) . . ? C107 C108 C103 120.78(17) . . ? C110 C109 C114 118.80(14) . . ? C110 C109 C94 121.82(14) . . ? C114 C109 C94 119.37(14) . . ? C109 C110 C111 120.37(16) . . ? C112 C111 C110 120.33(17) . . ? C111 C112 C113 120.34(15) . . ? C114 C113 C112 118.75(16) . . ? C113 C114 C109 121.41(16) . . ? C116 C115 C120 118.96(14) . . ? C116 C115 C95 120.84(14) . . ? C120 C115 C95 120.21(14) . . ? C115 C116 C117 120.41(17) . . ? C118 C117 C116 120.38(17) . . ? C117 C118 C119 119.79(16) . . ? C118 C119 C120 119.88(18) . . ? C119 C120 C115 120.58(17) . . ? C122 C121 C126 118.19(14) . . ? C122 C121 C96 121.98(14) . . ? C126 C121 C96 119.82(13) . . ? C121 C122 C123 121.22(16) . . ? C124 C123 C122 119.71(16) . . ? C125 C124 C123 119.96(16) . . ? C124 C125 C126 120.21(17) . . ? C121 C126 C125 120.68(16) . . ? C128 C127 C132 118.31(13) . . ? C128 C127 Si4 118.70(10) . . ? C132 C127 Si4 122.91(11) . . ? C127 C128 C129 121.09(14) . . ? C128 C129 C130 120.03(14) . . ? C131 C130 C129 119.16(13) . . ? C131 C130 C133 122.30(13) . . ? C129 C130 C133 118.53(13) . . ? C130 C131 C132 120.42(13) . . ? C131 C132 C127 120.98(13) . . ? C134 C133 C138 119.98(13) . . ? C134 C133 C130 120.39(13) . . ? C138 C133 C130 119.57(13) . . ? C133 C134 C135 119.96(13) . . ? C133 C134 C139 119.04(13) . . ? C135 C134 C139 120.98(13) . . ? C136 C135 C134 119.83(13) . . ? C136 C135 C145 120.69(12) . . ? C134 C135 C145 119.47(13) . . ? C135 C136 C137 120.06(13) . . ? C135 C136 C151 119.80(13) . . ? C137 C136 C151 120.13(13) . . ? C138 C137 C136 119.60(14) . . ? C138 C137 C157 119.52(13) . . ? C136 C137 C157 120.87(13) . . ? C137 C138 C133 120.42(13) . . ? C137 C138 C163 120.41(13) . . ? C133 C138 C163 119.17(13) . . ? C140 C139 C144 118.68(15) . . ? C140 C139 C134 121.25(15) . . ? C144 C139 C134 119.99(14) . . ? C141 C140 C139 120.39(18) . . ? C142 C141 C140 120.80(18) . . ? C141 C142 C143 119.53(17) . . ? C144 C143 C142 120.52(19) . . ? C143 C144 C139 120.07(17) . . ? C146 C145 C150 118.68(13) . . ? C146 C145 C135 120.78(13) . . ? C150 C145 C135 120.53(13) . . ? C147 C146 C145 120.61(14) . . ? C146 C147 C148 120.10(15) . . ? C149 C148 C147 119.36(15) . . ? C148 C149 C150 121.12(15) . . ? C149 C150 C145 120.09(14) . . ? C152 C151 C156 118.09(15) . . ? C152 C151 C136 120.29(15) . . ? C156 C151 C136 121.61(15) . . ? C151 C152 C153 120.6(2) . . ? C154 C153 C152 119.7(2) . . ? C155 C154 C153 119.61(18) . . ? C154 C155 C156 121.0(2) . . ? C155 C156 C151 120.88(19) . . ? C158 C157 C162 119.44(16) . . ? C158 C157 C137 121.11(16) . . ? C162 C157 C137 119.41(15) . . ? C157 C158 C159 120.64(19) . . ? C160 C159 C158 119.2(2) . . ? C161 C160 C159 120.33(18) . . ? C160 C161 C162 119.7(2) . . ? C161 C162 C157 120.70(18) . . ? C168 C163 C164 118.42(17) . . ? C168 C163 C138 121.83(16) . . ? C164 C163 C138 119.75(16) . . ? C163 C164 C165 120.5(2) . . ? C166 C165 C164 119.7(2) . . ? C167 C166 C165 120.2(2) . . ? C166 C167 C168 120.9(2) . . ? C163 C168 C167 120.3(2) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.15 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.478 _refine_diff_density_min -0.284 _refine_diff_density_rms 0.059