data_ip2_271a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H64 In3 O8 Si4 Y' _chemical_formula_weight 1410.80 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' 'Y' 'Y' -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'In' 'In' -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.832(4) _cell_length_b 12.054(2) _cell_length_c 26.508(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.29(3) _cell_angle_gamma 90.00 _cell_volume 6167(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2318 _cell_measurement_theta_min 1.99 _cell_measurement_theta_max 29.25 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.520 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2824 _exptl_absorpt_coefficient_mu 2.165 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.4780 _exptl_absorpt_correction_T_max 0.6714 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Stoe IPDS 2T' _diffrn_measurement_method 'omega-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37383 _diffrn_reflns_av_R_equivalents 0.0969 _diffrn_reflns_av_sigmaI/netI 0.0404 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.99 _diffrn_reflns_theta_max 29.25 _reflns_number_total 8332 _reflns_number_gt 5492 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Stoe XAREA' _computing_cell_refinement 'Stoe XAREA' _computing_data_reduction 'Stoe XAREA' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL PLUS' _computing_publication_material 'Bruker SHELXTL PLUS' _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^)+(0.0720P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8332 _refine_ls_number_parameters 326 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0720 _refine_ls_R_factor_gt 0.0465 _refine_ls_wR_factor_ref 0.1175 _refine_ls_wR_factor_gt 0.1107 _refine_ls_goodness_of_fit_ref 0.908 _refine_ls_restrained_S_all 0.908 _refine_ls_shift/su_max 0.061 _refine_ls_shift/su_mean 0.003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3932(3) 0.6612(4) 0.07003(19) 0.0616(13) Uani 1 1 d . . . C2 C 0.3352(3) 0.7306(5) 0.0612(3) 0.085(2) Uani 1 1 d . . . H2A H 0.2999 0.7170 0.0793 0.102 Uiso 1 1 calc R . . C3 C 0.3278(4) 0.8180(6) 0.0269(3) 0.098(2) Uani 1 1 d . . . H3A H 0.2882 0.8645 0.0222 0.117 Uiso 1 1 calc R . . C4 C 0.3763(5) 0.8375(5) 0.0002(2) 0.094(2) Uani 1 1 d . . . H4A H 0.3703 0.8976 -0.0236 0.112 Uiso 1 1 calc R . . C5 C 0.4343(5) 0.7724(5) 0.0065(2) 0.088(2) Uani 1 1 d . . . H5A H 0.4683 0.7873 -0.0127 0.105 Uiso 1 1 calc R . . C6 C 0.4431(3) 0.6820(5) 0.0423(2) 0.0701(15) Uani 1 1 d . . . H6A H 0.4831 0.6363 0.0471 0.084 Uiso 1 1 calc R . . C7 C 0.3215(2) 0.4589(4) 0.1039(2) 0.0621(13) Uani 1 1 d . . . C8 C 0.2870(5) 0.4343(7) 0.0548(3) 0.135(4) Uani 1 1 d . . . H8A H 0.3039 0.4618 0.0264 0.162 Uiso 1 1 calc R . . C9 C 0.2263(5) 0.3683(8) 0.0450(5) 0.155(5) Uani 1 1 d . . . H9A H 0.2021 0.3529 0.0105 0.186 Uiso 1 1 calc R . . C10 C 0.2034(4) 0.3283(6) 0.0847(6) 0.147(5) Uani 1 1 d . . . H10A H 0.1627 0.2841 0.0778 0.177 Uiso 1 1 calc R . . C11 C 0.2360(5) 0.3483(8) 0.1346(5) 0.150(5) Uani 1 1 d . . . H11A H 0.2192 0.3184 0.1626 0.180 Uiso 1 1 calc R . . C12 C 0.2958(4) 0.4153(6) 0.1434(3) 0.101(2) Uani 1 1 d . . . H12A H 0.3192 0.4308 0.1781 0.121 Uiso 1 1 calc R . . C13 C 0.5129(2) 0.2436(4) 0.12173(17) 0.0474(9) Uani 1 1 d . . . C14 C 0.4499(2) 0.2038(4) 0.0930(2) 0.0608(12) Uani 1 1 d . . . H14A H 0.4118 0.2532 0.0834 0.073 Uiso 1 1 calc R . . C15 C 0.4417(3) 0.0935(5) 0.0781(3) 0.0808(17) Uani 1 1 d . . . H15A H 0.3981 0.0682 0.0585 0.097 Uiso 1 1 calc R . . C16 C 0.4960(4) 0.0210(5) 0.0913(2) 0.0816(18) Uani 1 1 d . . . H16A H 0.4905 -0.0542 0.0803 0.098 Uiso 1 1 calc R . . C17 C 0.5583(3) 0.0569(5) 0.1203(2) 0.0755(16) Uani 1 1 d . . . H17A H 0.5956 0.0061 0.1307 0.091 Uiso 1 1 calc R . . C18 C 0.5672(2) 0.1688(4) 0.1348(2) 0.0596(12) Uani 1 1 d . . . H18A H 0.6111 0.1937 0.1539 0.071 Uiso 1 1 calc R . . C19 C 0.6143(2) 0.4401(4) 0.13886(19) 0.0520(10) Uani 1 1 d . . . C20 C 0.6676(2) 0.4592(4) 0.1815(2) 0.0628(13) Uani 1 1 d . . . H20A H 0.6597 0.4462 0.2151 0.075 Uiso 1 1 calc R . . C21 C 0.7319(3) 0.4964(5) 0.1775(3) 0.0822(19) Uani 1 1 d . . . H21A H 0.7677 0.5071 0.2078 0.099 Uiso 1 1 calc R . . C22 C 0.7437(3) 0.5174(7) 0.1306(3) 0.104(3) Uani 1 1 d . . . H22A H 0.7876 0.5440 0.1275 0.125 Uiso 1 1 calc R . . C23 C 0.6932(5) 0.5006(10) 0.0881(3) 0.147(4) Uani 1 1 d . . . H23A H 0.7017 0.5165 0.0550 0.176 Uiso 1 1 calc R . . C24 C 0.6276(4) 0.4596(8) 0.0915(3) 0.113(3) Uani 1 1 d . . . H24A H 0.5929 0.4458 0.0609 0.136 Uiso 1 1 calc R . . C25 C 0.3985(3) 0.1925(5) 0.2185(3) 0.0800(17) Uani 1 1 d . . . H25A H 0.3995 0.1112 0.2188 0.120 Uiso 1 1 calc R . . H25B H 0.3824 0.2188 0.1828 0.120 Uiso 1 1 calc R . . H25C H 0.3670 0.2188 0.2395 0.120 Uiso 1 1 calc R . . C26 C 0.5799(3) 0.7157(5) 0.1789(2) 0.0689(14) Uani 1 1 d . . . H26A H 0.6210 0.7632 0.1857 0.103 Uiso 1 1 calc R . . H26B H 0.5387 0.7606 0.1648 0.103 Uiso 1 1 calc R . . H26C H 0.5846 0.6580 0.1539 0.103 Uiso 1 1 calc R . . C27 C 0.7401(2) 0.6820(5) 0.3027(3) 0.0803(18) Uani 1 1 d . . . H27A H 0.7711 0.7435 0.3168 0.120 Uiso 1 1 calc R . . H27B H 0.7464 0.6625 0.2682 0.120 Uiso 1 1 calc R . . H27C H 0.7510 0.6176 0.3257 0.120 Uiso 1 1 calc R . . C28 C 0.5807(3) 0.8751(5) 0.3110(4) 0.104(3) Uani 1 1 d . . . H28A H 0.6139 0.9340 0.3248 0.157 Uiso 1 1 calc R . . H28B H 0.5529 0.8580 0.3362 0.157 Uiso 1 1 calc R . . H28C H 0.5501 0.8999 0.2785 0.157 Uiso 1 1 calc R . . O1 O 0.41779(13) 0.5884(2) 0.17624(12) 0.0449(6) Uani 1 1 d . . . O2 O 0.46714(16) 0.4670(3) 0.10877(12) 0.0528(7) Uani 1 1 d . . . O3 O 0.52147(12) 0.3981(2) 0.20434(11) 0.0385(5) Uani 1 1 d . . . O4 O 0.57312(14) 0.6657(2) 0.22546(13) 0.0517(7) Uani 1 1 d . . . Si1 Si 0.40255(6) 0.54400(10) 0.11722(5) 0.0483(3) Uani 1 1 d . . . Si2 Si 0.52702(5) 0.38977(9) 0.14467(5) 0.0421(2) Uani 1 1 d . . . Y1 Y 0.5000 0.54884(4) 0.2500 0.03467(12) Uani 1 2 d S . . In1 In 0.5000 0.25457(3) 0.2500 0.04401(11) Uani 1 2 d S . . In2 In 0.635071(15) 0.73099(3) 0.297177(16) 0.05786(12) Uani 1 1 d . . . 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 C1 0.077(3) 0.048(2) 0.051(3) 0.009(2) -0.004(2) -0.011(2) C2 0.077(4) 0.069(4) 0.095(4) 0.033(3) -0.012(3) 0.009(3) C3 0.114(6) 0.060(4) 0.095(5) 0.020(3) -0.024(4) 0.001(4) C4 0.161(7) 0.045(3) 0.058(4) 0.003(3) -0.010(4) -0.014(4) C5 0.148(7) 0.058(3) 0.057(3) -0.008(3) 0.023(4) -0.030(4) C6 0.103(4) 0.052(3) 0.055(3) -0.001(2) 0.016(3) -0.011(3) C7 0.041(2) 0.044(2) 0.092(4) 0.013(2) -0.004(2) 0.0010(18) C8 0.134(7) 0.104(6) 0.122(6) 0.041(5) -0.064(5) -0.049(5) C9 0.126(7) 0.092(6) 0.187(10) 0.034(6) -0.088(7) -0.037(6) C10 0.060(4) 0.053(4) 0.303(16) -0.002(6) -0.011(7) -0.010(3) C11 0.107(6) 0.109(7) 0.256(13) -0.067(8) 0.084(8) -0.072(6) C12 0.082(4) 0.095(5) 0.136(6) -0.024(4) 0.044(4) -0.039(4) C13 0.044(2) 0.046(2) 0.053(2) -0.0095(19) 0.0136(18) -0.0073(17) C14 0.044(2) 0.060(3) 0.075(3) -0.013(2) 0.006(2) -0.010(2) C15 0.071(4) 0.070(4) 0.093(4) -0.022(3) 0.002(3) -0.026(3) C16 0.099(5) 0.047(3) 0.093(4) -0.025(3) 0.009(4) -0.015(3) C17 0.075(4) 0.051(3) 0.096(4) -0.014(3) 0.010(3) 0.011(3) C18 0.050(2) 0.049(2) 0.076(3) -0.019(2) 0.005(2) -0.0005(19) C19 0.046(2) 0.046(2) 0.070(3) -0.016(2) 0.027(2) -0.0075(18) C20 0.038(2) 0.061(3) 0.091(4) -0.009(3) 0.019(2) -0.004(2) C21 0.042(2) 0.084(4) 0.122(5) -0.022(4) 0.022(3) -0.007(3) C22 0.063(4) 0.125(6) 0.137(7) -0.022(5) 0.048(4) -0.041(4) C23 0.117(6) 0.242(12) 0.106(6) -0.042(7) 0.076(5) -0.087(7) C24 0.096(5) 0.178(8) 0.080(4) -0.045(5) 0.050(4) -0.075(5) C25 0.064(3) 0.072(4) 0.102(4) -0.014(3) 0.016(3) -0.037(3) C26 0.060(3) 0.058(3) 0.092(4) 0.010(3) 0.024(3) -0.011(2) C27 0.034(2) 0.078(4) 0.131(5) -0.004(4) 0.024(3) -0.013(2) C28 0.066(4) 0.048(3) 0.192(8) -0.040(4) 0.014(4) 0.004(3) O1 0.0316(12) 0.0409(15) 0.0616(17) 0.0110(13) 0.0097(12) 0.0070(11) O2 0.0515(16) 0.0539(18) 0.0527(17) 0.0056(14) 0.0118(13) 0.0025(14) O3 0.0317(12) 0.0293(11) 0.0543(16) 0.0003(11) 0.0095(11) -0.0002(10) O4 0.0390(14) 0.0415(15) 0.076(2) 0.0038(14) 0.0156(14) -0.0075(12) Si1 0.0391(5) 0.0441(6) 0.0574(7) 0.0122(5) 0.0022(5) -0.0010(5) Si2 0.0345(5) 0.0397(5) 0.0537(6) -0.0051(5) 0.0131(5) -0.0035(4) Y1 0.0243(2) 0.0284(2) 0.0512(3) 0.000 0.00854(19) 0.000 In1 0.0436(2) 0.02696(18) 0.0617(3) 0.000 0.01259(18) 0.000 In2 0.03488(15) 0.03842(15) 0.0984(3) -0.00914(16) 0.01138(15) -0.01013(11) _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 C1 C6 1.384(8) . ? C1 C2 1.398(8) . ? C1 Si1 1.868(5) . ? C2 C3 1.376(9) . ? C2 H2A 0.9500 . ? C3 C4 1.340(11) . ? C3 H3A 0.9500 . ? C4 C5 1.372(11) . ? C4 H4A 0.9500 . ? C5 C6 1.429(8) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C8 1.356(9) . ? C7 C12 1.372(9) . ? C7 Si1 1.871(5) . ? C8 C9 1.417(12) . ? C8 H8A 0.9500 . ? C9 C10 1.327(16) . ? C9 H9A 0.9500 . ? C10 C11 1.354(16) . ? C10 H10A 0.9500 . ? C11 C12 1.409(9) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C18 1.387(6) . ? C13 C14 1.389(6) . ? C13 Si2 1.864(4) . ? C14 C15 1.386(7) . ? C14 H14A 0.9500 . ? C15 C16 1.370(9) . ? C15 H15A 0.9500 . ? C16 C17 1.367(8) . ? C16 H16A 0.9500 . ? C17 C18 1.402(7) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C24 1.361(8) . ? C19 C20 1.379(7) . ? C19 Si2 1.873(4) . ? C20 C21 1.380(7) . ? C20 H20A 0.9500 . ? C21 C22 1.340(10) . ? C21 H21A 0.9500 . ? C22 C23 1.340(11) . ? C22 H22A 0.9500 . ? C23 C24 1.415(9) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 In1 2.130(5) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 O4 1.406(6) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 In2 2.137(5) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 In2 2.121(5) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? O1 Si1 1.615(3) . ? O1 In2 2.211(3) 2_655 ? O1 Y1 2.290(3) . ? O2 Si2 1.632(3) . ? O2 Si1 1.638(3) . ? O3 Si2 1.614(3) . ? O3 In1 2.208(3) . ? O3 Y1 2.277(3) . ? O4 In2 2.161(3) . ? O4 Y1 2.223(3) . ? Y1 O4 2.223(3) 2_655 ? Y1 O3 2.277(3) 2_655 ? Y1 O1 2.290(3) 2_655 ? Y1 In2 3.4670(8) . ? Y1 In2 3.4670(8) 2_655 ? Y1 In1 3.5470(9) . ? In1 C25 2.130(5) 2_655 ? In1 O3 2.208(3) 2_655 ? In2 O1 2.211(3) 2_655 ? 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 C6 C1 C2 117.6(5) . . ? C6 C1 Si1 121.3(4) . . ? C2 C1 Si1 121.1(5) . . ? C3 C2 C1 121.9(7) . . ? C3 C2 H2A 119.0 . . ? C1 C2 H2A 119.0 . . ? C4 C3 C2 120.1(7) . . ? C4 C3 H3A 119.9 . . ? C2 C3 H3A 119.9 . . ? C3 C4 C5 121.3(6) . . ? C3 C4 H4A 119.4 . . ? C5 C4 H4A 119.4 . . ? C4 C5 C6 119.2(7) . . ? C4 C5 H5A 120.4 . . ? C6 C5 H5A 120.4 . . ? C1 C6 C5 119.8(6) . . ? C1 C6 H6A 120.1 . . ? C5 C6 H6A 120.1 . . ? C8 C7 C12 117.1(6) . . ? C8 C7 Si1 121.5(5) . . ? C12 C7 Si1 121.4(5) . . ? C7 C8 C9 121.2(9) . . ? C7 C8 H8A 119.4 . . ? C9 C8 H8A 119.4 . . ? C10 C9 C8 119.4(9) . . ? C10 C9 H9A 120.3 . . ? C8 C9 H9A 120.3 . . ? C11 C10 C9 122.5(8) . . ? C11 C10 H10A 118.7 . . ? C9 C10 H10A 118.8 . . ? C10 C11 C12 117.2(10) . . ? C10 C11 H11A 121.4 . . ? C12 C11 H11A 121.4 . . ? C7 C12 C11 122.7(9) . . ? C7 C12 H12A 118.6 . . ? C11 C12 H12A 118.6 . . ? C18 C13 C14 117.5(4) . . ? C18 C13 Si2 118.9(3) . . ? C14 C13 Si2 123.6(4) . . ? C15 C14 C13 121.3(5) . . ? C15 C14 H14A 119.4 . . ? C13 C14 H14A 119.4 . . ? C16 C15 C14 120.4(5) . . ? C16 C15 H15A 119.8 . . ? C14 C15 H15A 119.8 . . ? C15 C16 C17 119.9(5) . . ? C15 C16 H16A 120.1 . . ? C17 C16 H16A 120.1 . . ? C16 C17 C18 119.9(5) . . ? C16 C17 H17A 120.0 . . ? C18 C17 H17A 120.0 . . ? C13 C18 C17 121.0(5) . . ? C13 C18 H18A 119.5 . . ? C17 C18 H18A 119.5 . . ? C24 C19 C20 116.9(5) . . ? C24 C19 Si2 120.7(4) . . ? C20 C19 Si2 122.4(4) . . ? C21 C20 C19 122.6(6) . . ? C21 C20 H20A 118.7 . . ? C19 C20 H20A 118.7 . . ? C22 C21 C20 119.6(6) . . ? C22 C21 H21A 120.2 . . ? C20 C21 H21A 120.2 . . ? C21 C22 C23 119.8(6) . . ? C21 C22 H22A 120.1 . . ? C23 C22 H22A 120.1 . . ? C22 C23 C24 121.3(7) . . ? C22 C23 H23A 119.4 . . ? C24 C23 H23A 119.4 . . ? C19 C24 C23 119.7(7) . . ? C19 C24 H24A 120.1 . . ? C23 C24 H24A 120.1 . . ? In1 C25 H25A 109.5 . . ? In1 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? In1 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O4 C26 H26A 109.5 . . ? O4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? O4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? In2 C27 H27A 109.5 . . ? In2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? In2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? In2 C28 H28A 109.5 . . ? In2 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? In2 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? Si1 O1 In2 124.70(15) . 2_655 ? Si1 O1 Y1 134.14(15) . . ? In2 O1 Y1 100.74(12) 2_655 . ? Si2 O2 Si1 136.9(2) . . ? Si2 O3 In1 123.64(14) . . ? Si2 O3 Y1 129.31(15) . . ? In1 O3 Y1 104.52(11) . . ? C26 O4 In2 117.8(3) . . ? C26 O4 Y1 136.7(3) . . ? In2 O4 Y1 104.51(14) . . ? O1 Si1 O2 109.99(16) . . ? O1 Si1 C1 111.5(2) . . ? O2 Si1 C1 107.3(2) . . ? O1 Si1 C7 109.0(2) . . ? O2 Si1 C7 109.2(2) . . ? C1 Si1 C7 109.9(2) . . ? O3 Si2 O2 109.38(16) . . ? O3 Si2 C13 109.83(18) . . ? O2 Si2 C13 108.32(19) . . ? O3 Si2 C19 109.45(18) . . ? O2 Si2 C19 109.2(2) . . ? C13 Si2 C19 110.60(19) . . ? O4 Y1 O4 101.39(16) . 2_655 ? O4 Y1 O3 97.81(11) . . ? O4 Y1 O3 151.07(10) 2_655 . ? O4 Y1 O3 151.07(10) . 2_655 ? O4 Y1 O3 97.81(11) 2_655 2_655 ? O3 Y1 O3 74.10(13) . 2_655 ? O4 Y1 O1 74.56(11) . 2_655 ? O4 Y1 O1 90.15(11) 2_655 2_655 ? O3 Y1 O1 115.88(9) . 2_655 ? O3 Y1 O1 84.01(10) 2_655 2_655 ? O4 Y1 O1 90.15(11) . . ? O4 Y1 O1 74.56(11) 2_655 . ? O3 Y1 O1 84.01(10) . . ? O3 Y1 O1 115.88(9) 2_655 . ? O1 Y1 O1 155.98(14) 2_655 . ? O4 Y1 In2 37.11(9) . . ? O4 Y1 In2 89.72(8) 2_655 . ? O3 Y1 In2 118.28(6) . . ? O3 Y1 In2 122.48(7) 2_655 . ? O1 Y1 In2 38.81(7) 2_655 . ? O1 Y1 In2 121.05(7) . . ? O4 Y1 In2 89.72(8) . 2_655 ? O4 Y1 In2 37.11(9) 2_655 2_655 ? O3 Y1 In2 122.48(7) . 2_655 ? O3 Y1 In2 118.28(6) 2_655 2_655 ? O1 Y1 In2 121.05(7) 2_655 2_655 ? O1 Y1 In2 38.81(7) . 2_655 ? In2 Y1 In2 101.42(3) . 2_655 ? O4 Y1 In1 129.30(8) . . ? O4 Y1 In1 129.30(8) 2_655 . ? O3 Y1 In1 37.05(7) . . ? O3 Y1 In1 37.05(7) 2_655 . ? O1 Y1 In1 102.01(7) 2_655 . ? O1 Y1 In1 102.01(7) . . ? In2 Y1 In1 129.291(13) . . ? In2 Y1 In1 129.291(13) 2_655 . ? C25 In1 C25 138.8(4) 2_655 . ? C25 In1 O3 101.9(2) 2_655 . ? C25 In1 O3 110.16(19) . . ? C25 In1 O3 110.16(19) 2_655 2_655 ? C25 In1 O3 101.9(2) . 2_655 ? O3 In1 O3 76.85(14) . 2_655 ? C25 In1 Y1 110.58(19) 2_655 . ? C25 In1 Y1 110.58(19) . . ? O3 In1 Y1 38.43(7) . . ? O3 In1 Y1 38.43(7) 2_655 . ? C28 In2 C27 137.8(2) . . ? C28 In2 O4 104.0(2) . . ? C27 In2 O4 107.9(2) . . ? C28 In2 O1 106.5(2) . 2_655 ? C27 In2 O1 106.82(18) . 2_655 ? O4 In2 O1 77.40(11) . 2_655 ? C28 In2 Y1 101.51(17) . . ? C27 In2 Y1 120.66(17) . . ? O4 In2 Y1 38.38(8) . . ? O1 In2 Y1 40.46(7) 2_655 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -1.1(9) . . . . ? Si1 C1 C2 C3 179.4(5) . . . . ? C1 C2 C3 C4 1.2(11) . . . . ? C2 C3 C4 C5 -0.7(10) . . . . ? C3 C4 C5 C6 0.1(9) . . . . ? C2 C1 C6 C5 0.5(8) . . . . ? Si1 C1 C6 C5 180.0(4) . . . . ? C4 C5 C6 C1 0.0(8) . . . . ? C12 C7 C8 C9 1.3(13) . . . . ? Si1 C7 C8 C9 179.0(7) . . . . ? C7 C8 C9 C10 -1.2(16) . . . . ? C8 C9 C10 C11 0.1(16) . . . . ? C9 C10 C11 C12 0.7(15) . . . . ? C8 C7 C12 C11 -0.5(11) . . . . ? Si1 C7 C12 C11 -178.1(7) . . . . ? C10 C11 C12 C7 -0.5(14) . . . . ? C18 C13 C14 C15 0.1(8) . . . . ? Si2 C13 C14 C15 -178.3(5) . . . . ? C13 C14 C15 C16 -0.2(10) . . . . ? C14 C15 C16 C17 1.4(11) . . . . ? C15 C16 C17 C18 -2.4(10) . . . . ? C14 C13 C18 C17 -1.1(8) . . . . ? Si2 C13 C18 C17 177.4(5) . . . . ? C16 C17 C18 C13 2.3(10) . . . . ? C24 C19 C20 C21 0.0(9) . . . . ? Si2 C19 C20 C21 -179.9(4) . . . . ? C19 C20 C21 C22 1.4(10) . . . . ? C20 C21 C22 C23 -0.9(13) . . . . ? C21 C22 C23 C24 -0.8(17) . . . . ? C20 C19 C24 C23 -1.7(12) . . . . ? Si2 C19 C24 C23 178.2(8) . . . . ? C22 C23 C24 C19 2.1(17) . . . . ? In2 O1 Si1 O2 161.35(17) 2_655 . . . ? Y1 O1 Si1 O2 -9.7(3) . . . . ? In2 O1 Si1 C1 42.5(3) 2_655 . . . ? Y1 O1 Si1 C1 -128.5(3) . . . . ? In2 O1 Si1 C7 -78.9(2) 2_655 . . . ? Y1 O1 Si1 C7 110.1(2) . . . . ? Si2 O2 Si1 O1 26.4(4) . . . . ? Si2 O2 Si1 C1 147.8(3) . . . . ? Si2 O2 Si1 C7 -93.2(4) . . . . ? C6 C1 Si1 O1 109.6(4) . . . . ? C2 C1 Si1 O1 -70.9(5) . . . . ? C6 C1 Si1 O2 -10.9(5) . . . . ? C2 C1 Si1 O2 168.6(4) . . . . ? C6 C1 Si1 C7 -129.4(4) . . . . ? C2 C1 Si1 C7 50.0(5) . . . . ? C8 C7 Si1 O1 163.4(6) . . . . ? C12 C7 Si1 O1 -19.1(5) . . . . ? C8 C7 Si1 O2 -76.4(6) . . . . ? C12 C7 Si1 O2 101.1(5) . . . . ? C8 C7 Si1 C1 41.0(7) . . . . ? C12 C7 Si1 C1 -141.5(5) . . . . ? In1 O3 Si2 O2 118.67(18) . . . . ? Y1 O3 Si2 O2 -40.4(2) . . . . ? In1 O3 Si2 C13 -0.1(2) . . . . ? Y1 O3 Si2 C13 -159.18(19) . . . . ? In1 O3 Si2 C19 -121.7(2) . . . . ? Y1 O3 Si2 C19 79.2(2) . . . . ? Si1 O2 Si2 O3 -3.5(4) . . . . ? Si1 O2 Si2 C13 116.2(3) . . . . ? Si1 O2 Si2 C19 -123.3(3) . . . . ? C18 C13 Si2 O3 -79.9(4) . . . . ? C14 C13 Si2 O3 98.5(4) . . . . ? C18 C13 Si2 O2 160.7(4) . . . . ? C14 C13 Si2 O2 -20.9(5) . . . . ? C18 C13 Si2 C19 41.0(5) . . . . ? C14 C13 Si2 C19 -140.6(4) . . . . ? C24 C19 Si2 O3 -168.5(6) . . . . ? C20 C19 Si2 O3 11.4(5) . . . . ? C24 C19 Si2 O2 -48.7(6) . . . . ? C20 C19 Si2 O2 131.1(4) . . . . ? C24 C19 Si2 C13 70.4(6) . . . . ? C20 C19 Si2 C13 -109.7(4) . . . . ? C26 O4 Y1 O4 -93.5(4) . . . 2_655 ? In2 O4 Y1 O4 74.07(11) . . . 2_655 ? C26 O4 Y1 O3 64.7(4) . . . . ? In2 O4 Y1 O3 -127.68(12) . . . . ? C26 O4 Y1 O3 135.9(4) . . . 2_655 ? In2 O4 Y1 O3 -56.5(3) . . . 2_655 ? C26 O4 Y1 O1 179.5(5) . . . 2_655 ? In2 O4 Y1 O1 -12.90(11) . . . 2_655 ? C26 O4 Y1 O1 -19.2(4) . . . . ? In2 O4 Y1 O1 148.34(12) . . . . ? C26 O4 Y1 In2 -167.6(5) . . . . ? C26 O4 Y1 In2 -58.0(4) . . . 2_655 ? In2 O4 Y1 In2 109.54(11) . . . 2_655 ? C26 O4 Y1 In1 86.5(4) . . . . ? In2 O4 Y1 In1 -105.93(11) . . . . ? Si2 O3 Y1 O4 -46.29(19) . . . . ? In1 O3 Y1 O4 151.58(11) . . . . ? Si2 O3 Y1 O4 85.0(3) . . . 2_655 ? In1 O3 Y1 O4 -77.1(2) . . . 2_655 ? Si2 O3 Y1 O3 162.1(2) . . . 2_655 ? In1 O3 Y1 O3 0.0 . . . 2_655 ? Si2 O3 Y1 O1 -122.87(18) . . . 2_655 ? In1 O3 Y1 O1 75.00(12) . . . 2_655 ? Si2 O3 Y1 O1 43.04(18) . . . . ? In1 O3 Y1 O1 -119.09(11) . . . . ? Si2 O3 Y1 In2 -79.13(18) . . . . ? In1 O3 Y1 In2 118.74(7) . . . . ? Si2 O3 Y1 In2 48.4(2) . . . 2_655 ? In1 O3 Y1 In2 -113.74(8) . . . 2_655 ? Si2 O3 Y1 In1 162.1(2) . . . . ? Si1 O1 Y1 O4 83.1(2) . . . . ? In2 O1 Y1 O4 -89.37(12) 2_655 . . . ? Si1 O1 Y1 O4 -175.1(2) . . . 2_655 ? In2 O1 Y1 O4 12.41(11) 2_655 . . 2_655 ? Si1 O1 Y1 O3 -14.7(2) . . . . ? In2 O1 Y1 O3 172.79(11) 2_655 . . . ? Si1 O1 Y1 O3 -83.8(2) . . . 2_655 ? In2 O1 Y1 O3 103.71(11) 2_655 . . 2_655 ? Si1 O1 Y1 O1 132.7(2) . . . 2_655 ? In2 O1 Y1 O1 -39.78(7) 2_655 . . 2_655 ? Si1 O1 Y1 In2 104.8(2) . . . . ? In2 O1 Y1 In2 -67.68(11) 2_655 . . . ? Si1 O1 Y1 In2 172.5(3) . . . 2_655 ? Si1 O1 Y1 In1 -47.3(2) . . . . ? In2 O1 Y1 In1 140.22(7) 2_655 . . . ? Si2 O3 In1 C25 88.4(2) . . . 2_655 ? Y1 O3 In1 C25 -108.2(2) . . . 2_655 ? Si2 O3 In1 C25 -65.4(3) . . . . ? Y1 O3 In1 C25 98.0(2) . . . . ? Si2 O3 In1 O3 -163.4(2) . . . 2_655 ? Y1 O3 In1 O3 0.0 . . . 2_655 ? Si2 O3 In1 Y1 -163.4(2) . . . . ? O4 Y1 In1 C25 45.6(2) . . . 2_655 ? O4 Y1 In1 C25 -134.4(2) 2_655 . . 2_655 ? O3 Y1 In1 C25 83.2(2) . . . 2_655 ? O3 Y1 In1 C25 -96.8(2) 2_655 . . 2_655 ? O1 Y1 In1 C25 -34.2(2) 2_655 . . 2_655 ? O1 Y1 In1 C25 145.8(2) . . . 2_655 ? In2 Y1 In1 C25 -2.95(19) . . . 2_655 ? In2 Y1 In1 C25 177.05(19) 2_655 . . 2_655 ? O4 Y1 In1 C25 -134.4(2) . . . . ? O4 Y1 In1 C25 45.6(2) 2_655 . . . ? O3 Y1 In1 C25 -96.8(2) . . . . ? O3 Y1 In1 C25 83.2(2) 2_655 . . . ? O1 Y1 In1 C25 145.8(2) 2_655 . . . ? O1 Y1 In1 C25 -34.2(2) . . . . ? In2 Y1 In1 C25 177.05(19) . . . . ? In2 Y1 In1 C25 -2.95(19) 2_655 . . . ? O4 Y1 In1 O3 -37.54(15) . . . . ? O4 Y1 In1 O3 142.46(15) 2_655 . . . ? O3 Y1 In1 O3 180.0 2_655 . . . ? O1 Y1 In1 O3 -117.31(13) 2_655 . . . ? O1 Y1 In1 O3 62.69(13) . . . . ? In2 Y1 In1 O3 -86.11(11) . . . . ? In2 Y1 In1 O3 93.89(11) 2_655 . . . ? O4 Y1 In1 O3 142.46(15) . . . 2_655 ? O4 Y1 In1 O3 -37.54(15) 2_655 . . 2_655 ? O3 Y1 In1 O3 180.0 . . . 2_655 ? O1 Y1 In1 O3 62.69(13) 2_655 . . 2_655 ? O1 Y1 In1 O3 -117.31(13) . . . 2_655 ? In2 Y1 In1 O3 93.89(11) . . . 2_655 ? In2 Y1 In1 O3 -86.11(11) 2_655 . . 2_655 ? C26 O4 In2 C28 79.4(4) . . . . ? Y1 O4 In2 C28 -91.0(3) . . . . ? C26 O4 In2 C27 -72.5(4) . . . . ? Y1 O4 In2 C27 117.0(2) . . . . ? C26 O4 In2 O1 -176.4(3) . . . 2_655 ? Y1 O4 In2 O1 13.19(11) . . . 2_655 ? C26 O4 In2 Y1 170.4(4) . . . . ? O4 Y1 In2 C28 98.1(3) . . . . ? O4 Y1 In2 C28 -11.4(3) 2_655 . . . ? O3 Y1 In2 C28 161.0(3) . . . . ? O3 Y1 In2 C28 -110.5(3) 2_655 . . . ? O1 Y1 In2 C28 -102.0(3) 2_655 . . . ? O1 Y1 In2 C28 60.3(3) . . . . ? In2 Y1 In2 C28 24.0(3) 2_655 . . . ? In1 Y1 In2 C28 -156.0(3) . . . . ? O4 Y1 In2 C27 -80.1(3) . . . . ? O4 Y1 In2 C27 170.4(2) 2_655 . . . ? O3 Y1 In2 C27 -17.2(2) . . . . ? O3 Y1 In2 C27 71.3(2) 2_655 . . . ? O1 Y1 In2 C27 79.8(2) 2_655 . . . ? O1 Y1 In2 C27 -117.9(2) . . . . ? In2 Y1 In2 C27 -154.1(2) 2_655 . . . ? In1 Y1 In2 C27 25.9(2) . . . . ? O4 Y1 In2 O4 -109.49(18) 2_655 . . . ? O3 Y1 In2 O4 62.92(15) . . . . ? O3 Y1 In2 O4 151.42(15) 2_655 . . . ? O1 Y1 In2 O4 159.92(17) 2_655 . . . ? O1 Y1 In2 O4 -37.77(15) . . . . ? In2 Y1 In2 O4 -74.03(13) 2_655 . . . ? In1 Y1 In2 O4 105.97(13) . . . . ? O4 Y1 In2 O1 -159.92(17) . . . 2_655 ? O4 Y1 In2 O1 90.58(14) 2_655 . . 2_655 ? O3 Y1 In2 O1 -97.00(14) . . . 2_655 ? O3 Y1 In2 O1 -8.51(13) 2_655 . . 2_655 ? O1 Y1 In2 O1 162.30(11) . . . 2_655 ? In2 Y1 In2 O1 126.04(11) 2_655 . . 2_655 ? In1 Y1 In2 O1 -53.96(11) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 29.25 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.435 _refine_diff_density_min -1.440 _refine_diff_density_rms 0.118