# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 1999 # CCDC Number: 440/143 data_ti3cbtr _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Ti3O(OPri)(O3C9H15)' _chemical_formula_moiety 'C30 H64 O11 Ti3' _chemical_formula_sum 'C30 H64 O11 Ti3' _chemical_formula_weight 744.51 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' 'Ti' 'Ti' 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting rhombohedral _symmetry_space_group_name_H-M R-3m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' '-y, -x, -z' '-x, -z, -y' '-z, -y, -x' '-x, -y, -z' '-z, -x, -y' '-y, -z, -x' 'y, x, z' 'x, z, y' 'z, y, x' _cell_length_a 12.5797(15) _cell_length_b 12.5797(15) _cell_length_c 12.5797(15) _cell_angle_alpha 91.644(17) _cell_angle_beta 91.644(17) _cell_angle_gamma 91.644(17) _cell_volume 1988.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 1.45 _cell_measurement_theta_max 25.15 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.244 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 796 _exptl_absorpt_coefficient_mu 0.636 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8941 _exptl_absorpt_correction_T_max 0.9391 _exptl_absorpt_process_details 'SHELXTL (Sheldrick, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'area detector' _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_measurement_method 'Rotation, \D\f=3\%' _diffrn_detector_area_resol_mean 6.66 _diffrn_measured_fraction_theta_max 1.0 _diffrn_reflns_theta_full 25.15 _diffrn_standards_decay_% 0 _diffrn_reflns_number 3063 _diffrn_reflns_av_R_equivalents 0.0157 _diffrn_reflns_av_sigmaI/netI 0.0320 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 25.15 _reflns_number_total 1095 _reflns_number_gt 852 _reflns_threshold_expression >2sigma(I) _diffrn_reflns_reduction_process 'INTEGRATE (Stoe IPDS)' _computing_data_collection 'EXPOSE (Stoe IPDS)' _computing_cell_refinement 'SELECT (Stoe IPDS)' _computing_data_reduction 'INTEGRATE (Stoe IPDS)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson, 1976)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'not located' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1095 _refine_ls_number_parameters 100 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0687 _refine_ls_R_factor_gt 0.0581 _refine_ls_wR_factor_ref 0.1706 _refine_ls_wR_factor_gt 0.1628 _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_restrained_S_all 0.988 _refine_ls_shift/su_max 0.000 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.30825(5) 0.14375(7) 0.30825(5) 0.0420(4) Uani 1 2 d S . . O1 O 0.2075(3) 0.2075(3) 0.2075(3) 0.0416(13) Uani 1 6 d S . . O2 O 0.1820(2) 0.1820(2) 0.3968(3) 0.0512(10) Uani 1 2 d S . . C2 C 0.1611(6) 0.1611(6) 0.5059(7) 0.103(3) Uani 1 2 d S . . C21 C 0.0481(5) 0.1890(5) 0.5306(5) 0.101(2) Uani 1 1 d . . . O3 O 0.2822(2) 0.0051(3) 0.2822(2) 0.0671(12) Uani 1 2 d S . . C3 C 0.2203(6) -0.0703(8) 0.2203(6) 0.152(5) Uani 1 2 d S . . C31 C 0.1113(11) -0.0605(14) 0.2067(17) 0.139(6) Uani 0.50 1 d P . . C32 C 0.2064(12) -0.1663(9) 0.2839(12) 0.133(6) Uani 0.50 1 d P . . O4 O 0.41056(19) 0.1421(3) 0.41056(19) 0.0539(10) Uani 1 2 d S . . C4 C 0.4804(4) 0.2047(5) 0.4804(4) 0.0717(19) Uani 1 2 d S . . C41 C 0.5937(5) 0.1791(9) 0.4544(7) 0.164(4) Uani 1 1 d . . . O5 O 0.3184(3) 0.3184(3) 0.3184(3) 0.0540(16) Uani 1 6 d S . . C5 C 0.3620(8) 0.3620(8) 0.4199(12) 0.041(4) Uani 0.33 2 d SP . . C6 C 0.4357(11) 0.3193(10) 0.4792(10) 0.065(5) Uani 0.33 1 d P . . 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 Ti1 0.0454(5) 0.0344(6) 0.0454(5) -0.0008(3) -0.0061(4) -0.0008(3) O1 0.0414(13) 0.0414(13) 0.0414(13) -0.0030(16) -0.0030(16) -0.0030(16) O2 0.0546(14) 0.0546(14) 0.044(2) 0.0031(12) 0.0031(12) -0.0077(17) C2 0.120(4) 0.120(4) 0.074(5) 0.042(3) 0.042(3) 0.010(5) C21 0.083(4) 0.144(6) 0.077(4) 0.008(3) 0.041(3) -0.017(4) O3 0.0825(18) 0.035(2) 0.0825(18) -0.0041(14) -0.012(2) -0.0041(14) C3 0.186(8) 0.072(6) 0.186(8) -0.032(4) -0.102(10) -0.032(4) C31 0.077(8) 0.142(13) 0.193(16) -0.030(12) -0.037(9) -0.021(9) C32 0.167(13) 0.076(8) 0.150(12) 0.013(8) -0.035(11) -0.071(9) O4 0.0556(14) 0.049(2) 0.0556(14) -0.0002(12) -0.0195(18) -0.0002(12) C4 0.078(3) 0.058(4) 0.078(3) 0.002(2) -0.029(4) 0.002(2) C41 0.059(4) 0.254(11) 0.172(8) -0.083(9) -0.031(4) -0.002(5) O5 0.0536(16) 0.0536(16) 0.0536(16) -0.0054(19) -0.0054(19) -0.0054(19) C5 0.041(5) 0.041(5) 0.041(7) 0.001(5) 0.001(5) -0.006(6) C6 0.070(9) 0.059(7) 0.064(9) -0.005(6) -0.017(9) -0.010(6) _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 Ti1 O3 1.785(4) . ? Ti1 O4 1.795(3) . ? Ti1 O1 1.970(3) . ? Ti1 O2 2.027(3) . ? Ti1 O2 2.027(3) 2 ? Ti1 O5 2.196(4) . ? Ti1 Ti1 2.9682(16) 3 ? Ti1 Ti1 2.9683(16) 2 ? O1 Ti1 1.970(3) 3 ? O1 Ti1 1.970(3) 2 ? O2 C2 1.435(8) . ? O2 Ti1 2.027(3) 3 ? C2 C21 1.512(7) . ? C2 C21 1.512(7) 10 ? O3 C3 1.411(9) . ? C3 C31 1.387(15) . ? C3 C31 1.387(15) 12 ? C3 C32 1.476(15) . ? C3 C32 1.476(15) 12 ? C31 C31 1.72(4) 12 ? C32 C32 1.40(3) 12 ? O4 C4 1.428(7) . ? C4 C41 1.512(8) . ? C4 C41 1.512(8) 12 ? C4 C6 1.563(14) 12 ? C4 C6 1.563(14) . ? O5 C5 1.462(16) 3 ? O5 C5 1.462(16) . ? O5 C5 1.462(16) 2 ? O5 Ti1 2.196(4) 3 ? O5 Ti1 2.196(4) 2 ? C5 C5 1.05(2) 3 ? C5 C5 1.05(2) 2 ? C5 C6 1.310(16) 10 ? C5 C6 1.310(16) . ? C5 C6 1.592(14) 3 ? C5 C6 1.592(14) 12 ? C6 C6 0.78(3) 12 ? C6 C5 1.592(14) 2 ? 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 O3 Ti1 O4 101.8(2) . . ? O3 Ti1 O1 101.5(2) . . ? O4 Ti1 O1 156.66(19) . . ? O3 Ti1 O2 101.19(10) . . ? O4 Ti1 O2 100.11(10) . . ? O1 Ti1 O2 75.27(9) . . ? O3 Ti1 O2 101.19(10) . 2 ? O4 Ti1 O2 100.11(10) . 2 ? O1 Ti1 O2 75.27(9) . 2 ? O2 Ti1 O2 145.89(17) . 2 ? O3 Ti1 O5 169.78(19) . . ? O4 Ti1 O5 88.39(18) . . ? O1 Ti1 O5 68.3(2) . . ? O2 Ti1 O5 76.70(10) . . ? O2 Ti1 O5 76.70(9) 2 . ? O3 Ti1 Ti1 124.67(11) . 3 ? O4 Ti1 Ti1 121.49(10) . 3 ? O1 Ti1 Ti1 41.12(9) . 3 ? O2 Ti1 Ti1 42.94(9) . 3 ? O2 Ti1 Ti1 102.94(9) 2 3 ? O5 Ti1 Ti1 47.49(10) . 3 ? O3 Ti1 Ti1 124.67(11) . 2 ? O4 Ti1 Ti1 121.49(10) . 2 ? O1 Ti1 Ti1 41.12(9) . 2 ? O2 Ti1 Ti1 102.94(9) . 2 ? O2 Ti1 Ti1 42.94(9) 2 2 ? O5 Ti1 Ti1 47.49(10) . 2 ? Ti1 Ti1 Ti1 60.0 3 2 ? Ti1 O1 Ti1 97.76(18) 3 . ? Ti1 O1 Ti1 97.76(18) 3 2 ? Ti1 O1 Ti1 97.76(18) . 2 ? C2 O2 Ti1 130.05(16) . 3 ? C2 O2 Ti1 130.05(16) . . ? Ti1 O2 Ti1 94.11(17) 3 . ? O2 C2 C21 110.1(5) . . ? O2 C2 C21 110.1(5) . 10 ? C21 C2 C21 114.3(7) . 10 ? C3 O3 Ti1 144.7(6) . . ? C31 C3 C31 76.7(18) . 12 ? C31 C3 O3 121.2(9) . . ? C31 C3 O3 121.2(9) 12 . ? C31 C3 C32 92.0(10) . . ? C31 C3 C32 128.5(11) 12 . ? O3 C3 C32 107.8(9) . . ? C31 C3 C32 128.5(11) . 12 ? C31 C3 C32 92.0(10) 12 12 ? O3 C3 C32 107.8(9) . 12 ? C32 C3 C32 56.5(14) . 12 ? C3 C31 C31 51.6(9) . 12 ? C32 C32 C3 61.7(7) 12 . ? C4 O4 Ti1 146.0(4) . . ? O4 C4 C41 108.2(5) . . ? O4 C4 C41 108.2(5) . 12 ? C41 C4 C41 112.4(9) . 12 ? O4 C4 C6 105.1(6) . 12 ? C41 C4 C6 98.0(7) . 12 ? C41 C4 C6 123.8(8) 12 12 ? O4 C4 C6 105.1(6) . . ? C41 C4 C6 123.8(8) . . ? C41 C4 C6 98.0(7) 12 . ? C6 C4 C6 29.0(10) 12 . ? C5 O5 C5 41.9(9) 3 . ? C5 O5 C5 41.9(9) 3 2 ? C5 O5 C5 41.9(9) . 2 ? C5 O5 Ti1 114.1(4) 3 3 ? C5 O5 Ti1 114.1(4) . 3 ? C5 O5 Ti1 153.1(6) 2 3 ? C5 O5 Ti1 153.1(6) 3 . ? C5 O5 Ti1 114.1(4) . . ? C5 O5 Ti1 114.1(4) 2 . ? Ti1 O5 Ti1 85.02(19) 3 . ? C5 O5 Ti1 114.1(4) 3 2 ? C5 O5 Ti1 153.1(6) . 2 ? C5 O5 Ti1 114.1(4) 2 2 ? Ti1 O5 Ti1 85.02(19) 3 2 ? Ti1 O5 Ti1 85.02(19) . 2 ? C5 C5 C5 60.000(3) 3 2 ? C5 C5 C6 84.3(8) 3 10 ? C5 C5 C6 134.6(9) 2 10 ? C5 C5 C6 134.6(9) 3 . ? C5 C5 C6 84.3(8) 2 . ? C6 C5 C6 106.6(17) 10 . ? C5 C5 O5 69.0(5) 3 . ? C5 C5 O5 69.0(5) 2 . ? C6 C5 O5 125.9(9) 10 . ? C6 C5 O5 125.9(9) . . ? C5 C5 C6 54.9(7) 3 3 ? C5 C5 C6 109.3(7) 2 3 ? C6 C5 C6 29.3(10) 10 3 ? C6 C5 C6 125.5(16) . 3 ? O5 C5 C6 107.8(8) . 3 ? C5 C5 C6 109.3(7) 3 12 ? C5 C5 C6 54.9(7) 2 12 ? C6 C5 C6 125.5(16) 10 12 ? C6 C5 C6 29.3(10) . 12 ? O5 C5 C6 107.8(8) . 12 ? C6 C5 C6 129.9(15) 3 12 ? C6 C6 C5 95.7(8) 12 . ? C6 C6 C4 75.5(5) 12 . ? C5 C6 C4 132.1(13) . . ? C6 C6 C5 54.9(7) 12 2 ? C5 C6 C5 40.8(11) . 2 ? C4 C6 C5 112.8(10) . 2 ? _refine_diff_density_max 0.460 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.093 #=END #################### Material relevant to compound 2 #################### data_tiob2 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common 'Ti11O13(OPri)18' _chemical_formula_moiety 'C54 H126 O31 Ti11' _chemical_formula_sum 'C54 H126 O31 Ti11' _chemical_formula_weight 1798.45 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' 'Ti' 'Ti' 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 25.560(2) _cell_length_b 14.1881(6) _cell_length_c 26.618(2) _cell_angle_alpha 90.00 _cell_angle_beta 108.478(7) _cell_angle_gamma 90.00 _cell_volume 9155.3(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 1.45 _cell_measurement_theta_max 25.15 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.316 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3760 _exptl_absorpt_coefficient_mu 0.970 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6262 _exptl_absorpt_correction_T_max 0.7376 _exptl_absorpt_process_details 'SHELXTL (Sheldrick, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71071 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'area detector' _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_measurement_method 'Rotation, \D\f=3\%' _diffrn_detector_area_resol_mean 6.66 _diffrn_measured_fraction_theta_max 1.0 _diffrn_reflns_theta_full 25.15 _diffrn_standards_decay_% 0 _diffrn_reflns_number 13974 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0654 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 25.15 _reflns_number_total 13974 _reflns_number_gt 8517 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_reduction_process 'INTEGRATE (Stoe IPDS)' _computing_data_collection 'EXPOSE (Stoe IPDS)' _computing_cell_refinement 'SELECT (Stoe IPDS)' _computing_data_reduction 'INTEGRATE (Stoe IPDS)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson, 1976)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13974 _refine_ls_number_parameters 633 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1602 _refine_ls_R_factor_gt 0.1208 _refine_ls_wR_factor_all 0.3356 _refine_ls_wR_factor_ref 0.3253 _refine_ls_goodness_of_fit_all 1.917 _refine_ls_goodness_of_fit_ref 2.403 _refine_ls_restrained_S_all 1.917 _refine_ls_restrained_S_obs 2.403 _refine_ls_shift/su_max 0.958 _refine_ls_shift/esd_mean 0.073 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ti1 Ti 0.46178(9) 0.6737(2) 0.03935(7) 0.0566(6) Uani 1 d . . Ti2 Ti 0.54878(9) 0.3606(2) 0.09813(7) 0.0593(6) Uani 1 d . . Ti3 Ti 0.55890(11) 0.5776(2) 0.11836(7) 0.0669(7) Uani 1 d . . Ti4 Ti 0.62771(9) 0.4783(2) 0.05463(8) 0.0634(6) Uani 1 d . . Ti5 Ti 0.55578(11) 0.6807(2) -0.00493(8) 0.0601(7) Uani 0.90 d P . Ti6 Ti 0.42530(13) 0.4927(3) 0.06187(11) 0.0504(8) Uani 0.60 d P . O2 O 0.5539(3) 0.4805(5) 0.0643(2) 0.049(2) Uani 1 d . . O3 O 0.5551(3) 0.2574(6) 0.1381(3) 0.062(2) Uani 1 d . . O6 O 0.5771(3) 0.6536(6) 0.1750(3) 0.059(2) Uani 1 d . . O7 O 0.5448(3) 0.6743(6) 0.0621(3) 0.058(2) Uani 1 d . . O8 O 0.6384(3) 0.5641(6) 0.1192(3) 0.061(2) Uani 1 d . . O9 O 0.4751(3) 0.6972(5) -0.0280(2) 0.055(2) Uani 1 d . . O10 O 0.4803(3) 0.5892(6) 0.0982(3) 0.067(2) Uani 1 d . . O11 O 0.4388(3) 0.7816(6) 0.0598(3) 0.066(2) Uani 1 d . . O14 O 0.5587(4) 0.4542(6) 0.1575(2) 0.071(3) Uani 1 d . . O15 O 0.6273(3) 0.3618(6) 0.1004(3) 0.057(2) Uani 1 d . . O16 O 0.6997(3) 0.4716(6) 0.0596(3) 0.065(2) Uani 1 d . . O19 O 0.4020(3) 0.5968(5) 0.0101(2) 0.049(2) Uani 1 d . . O20 O 0.6085(4) 0.5832(7) 0.0074(3) 0.073(2) Uani 1 d . . O27 O 0.5874(4) 0.7883(7) -0.0055(4) 0.084(3) Uani 0.90 d P . O29 O 0.4671(4) 0.3718(9) 0.0781(3) 0.100(4) Uani 1 d . . O31 O 0.3790(6) 0.4810(12) 0.0988(5) 0.083(5) Uani 0.60 d P . C3 C 0.5373(11) 0.1647(19) 0.1463(10) 0.148(8) Uiso 1 d . . C31 C 0.5737(22) 0.1417(37) 0.1936(20) 0.295(23) Uiso 1 d . . C32 C 0.4811(15) 0.1712(26) 0.1569(13) 0.212(13) Uiso 1 d . . C6 C 0.5602(7) 0.7289(13) 0.2010(6) 0.097(5) Uiso 1 d . . C61 C 0.5710(9) 0.8206(17) 0.1773(8) 0.131(7) Uiso 1 d . . C62 C 0.6005(13) 0.7379(23) 0.2602(12) 0.190(11) Uiso 1 d . . C8 C 0.6873(7) 0.6158(13) 0.1463(6) 0.095(5) Uiso 1 d . . C81 C 0.6961(8) 0.7019(15) 0.1169(7) 0.116(6) Uiso 1 d . . C82 C 0.7134(13) 0.5941(24) 0.2014(12) 0.196(12) Uiso 1 d . . C11 C 0.3975(7) 0.8265(13) 0.0754(7) 0.102(5) Uiso 1 d . . C111 C 0.4235(8) 0.9125(15) 0.1110(7) 0.113(6) Uiso 1 d . . C112 C 0.3753(8) 0.7602(16) 0.1095(8) 0.121(6) Uiso 1 d . . C14 C 0.5589(6) 0.4403(12) 0.2114(6) 0.084(4) Uiso 1 d . . C141 C 0.5113(9) 0.4652(15) 0.2195(8) 0.122(6) Uiso 1 d . . C142 C 0.6140(10) 0.4111(18) 0.2438(9) 0.142(7) Uiso 1 d . . C15 C 0.6662(6) 0.2857(11) 0.1193(5) 0.080(4) Uiso 1 d . . C151 C 0.6675(8) 0.2237(15) 0.0748(7) 0.113(6) Uiso 1 d . . C152 C 0.7209(9) 0.3233(16) 0.1568(8) 0.127(7) Uiso 1 d . . C16 C 0.7376(7) 0.4922(13) 0.0325(6) 0.095(5) Uiso 1 d . . C161 C 0.7945(8) 0.5150(14) 0.0687(7) 0.114(6) Uiso 1 d . . C162 C 0.7387(9) 0.4130(17) -0.0036(8) 0.133(7) Uiso 1 d . . C27 C 0.5925(13) 0.8885(24) -0.0036(12) 0.164(10) Uiso 0.90 d P . C271 C 0.6501(19) 0.9206(32) 0.0116(16) 0.231(16) Uiso 0.90 d P . C272 C 0.5594(16) 0.9201(28) 0.0338(14) 0.204(14) Uiso 0.90 d P . C310 C 0.3534(16) 0.4408(32) 0.1252(15) 0.139(12) Uiso 0.60 d P . C311 C 0.3316(17) 0.3488(33) 0.1094(16) 0.153(14) Uiso 0.60 d P . C312 C 0.3388(28) 0.5056(48) 0.1625(26) 0.234(26) Uiso 0.60 d P . Ti7 Ti 0.05064(9) 0.3535(2) 0.43825(8) 0.0650(6) Uani 1 d . . Ti8 Ti 0.07318(8) 0.5671(2) 0.42989(8) 0.0626(6) Uani 1 d . . Ti9 Ti 0.06849(8) 0.5031(2) 0.61170(7) 0.0604(6) Uani 1 d . . Ti10 Ti 0.13107(8) 0.4607(2) 0.53553(8) 0.0693(7) Uani 1 d . . Ti11 Ti -0.02723(11) 0.6803(2) 0.43956(9) 0.0564(7) Uani 0.80 d P . Ti12 Ti -0.06059(14) 0.3301(2) 0.45430(12) 0.0647(9) Uani 0.70 d P . O1 O 0.0602(3) 0.4731(5) 0.4785(2) 0.050(2) Uani 1 d . . O4 O 0.0748(3) 0.4458(7) 0.3914(3) 0.069(2) Uani 1 d . . O5 O -0.0071(3) 0.5787(6) 0.3967(3) 0.060(2) Uani 1 d . . O12 O 0.1289(3) 0.3446(7) 0.4900(3) 0.076(3) Uani 1 d . . O13 O 0.0557(4) 0.6721(8) 0.4711(4) 0.101(4) Uani 1 d . . O17 O 0.0535(4) 0.2516(7) 0.4007(3) 0.077(3) Uani 1 d . . O18 O 0.1482(3) 0.5507(8) 0.4834(3) 0.086(3) Uani 1 d . . O21 O -0.0262(3) 0.3873(6) 0.4032(3) 0.057(2) Uani 1 d . . O22 O 0.0212(4) 0.2952(7) 0.4903(3) 0.083(3) Uani 1 d . . O23 O 0.2003(3) 0.4428(7) 0.5773(3) 0.072(2) Uani 1 d . . O24 O 0.0958(4) 0.6391(7) 0.3850(3) 0.081(3) Uani 1 d . . O25 O 0.0925(3) 0.3945(6) 0.5774(3) 0.056(2) Uani 1 d . . O26 O 0.1113(4) 0.5648(7) 0.5726(3) 0.071(2) Uani 1 d . . O28 O -0.0453(5) 0.7821(9) 0.4015(4) 0.086(4) Uani 0.80 d P . O30 O 0.1076(4) 0.5036(7) 0.6798(3) 0.078(3) Uani 1 d . . O32 O -0.0953(6) 0.2270(10) 0.4303(6) 0.099(5) Uani 0.70 d P . C4 C 0.0815(7) 0.4347(13) 0.3396(6) 0.094(4) Uiso 1 d . . C41 C 0.0255(9) 0.4387(17) 0.2979(8) 0.129(7) Uiso 1 d . . C42 C 0.1267(12) 0.3704(22) 0.3403(11) 0.171(10) Uiso 1 d . . C12 C 0.1654(7) 0.2643(14) 0.4966(7) 0.102(5) Uiso 1 d . . C121 C 0.2166(11) 0.2886(20) 0.4862(9) 0.155(8) Uiso 1 d . . C122 C 0.1618(10) 0.2013(18) 0.5395(9) 0.145(8) Uiso 1 d . . C17 C 0.0310(13) 0.1615(23) 0.3773(12) 0.170(10) Uiso 1 d . . C171 C -0.0248(16) 0.1731(27) 0.3332(14) 0.148(12) Uiso 0.67 d P . C172 C 0.0613(22) 0.1362(39) 0.3465(21) 0.203(20) Uiso 0.67 d P . C173 C 0.0599(31) 0.0865(60) 0.4044(30) 0.278(32) Uiso 0.67 d P . C18 C 0.1997(9) 0.6019(17) 0.4871(8) 0.123(6) Uiso 1 d . . C181 C 0.2285(11) 0.5479(21) 0.4621(10) 0.166(9) Uiso 1 d . . C182 C 0.2141(12) 0.6687(21) 0.5247(11) 0.169(10) Uiso 1 d . . C23 C 0.2384(7) 0.4493(13) 0.6316(6) 0.095(5) Uiso 1 d . . C231 C 0.2977(13) 0.4263(24) 0.6303(12) 0.127(10) Uiso 0.67 d P . C232 C 0.2282(18) 0.3570(32) 0.6597(16) 0.166(14) Uiso 0.67 d P . C233 C 0.2485(16) 0.5537(31) 0.6494(15) 0.161(14) Uiso 0.67 d P . C24 C 0.0931(12) 0.7170(22) 0.3515(11) 0.166(9) Uiso 1 d . . C241 C 0.0436(19) 0.7299(34) 0.3135(18) 0.180(15) Uiso 0.67 d P . C242 C 0.1485(22) 0.7116(41) 0.3309(20) 0.219(21) Uiso 0.67 d P . C243 C 0.1012(23) 0.8051(43) 0.3887(21) 0.221(21) Uiso 0.67 d P . C28 C -0.0917(24) 0.8551(44) 0.3651(22) 0.264(24) Uiso 0.80 d P . C281 C -0.0754(14) 0.9134(26) 0.3356(13) 0.159(11) Uiso 0.80 d P . C282 C -0.1033(27) 0.7520(51) 0.3167(25) 0.323(29) Uiso 0.80 d P . C30 C 0.1462(17) 0.5596(36) 0.7236(16) 0.120(12) Uiso 0.50 d P . C300 C 0.1410(17) 0.4733(35) 0.7292(16) 0.117(12) Uiso 0.50 d P . C301 C 0.1555(24) 0.6475(47) 0.7138(22) 0.171(20) Uiso 0.50 d P . C302 C 0.1406(11) 0.5194(20) 0.7739(10) 0.161(9) Uiso 1 d . . C303 C 0.1077(42) 0.3873(77) 0.7371(38) 0.263(42) Uiso 0.50 d P . C320 C -0.1039(55) 0.1188(86) 0.4555(47) 0.457(60) Uiso 0.70 d P . C321 C -0.1561(27) 0.0925(46) 0.3989(25) 0.259(25) Uiso 0.70 d P . C322 C -0.0346(40) 0.0903(66) 0.4977(35) 0.365(42) Uiso 0.70 d P . 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 Ti1 0.0740(14) 0.0511(14) 0.0435(10) -0.0062(9) 0.0168(9) 0.0134(11) Ti2 0.0843(15) 0.0564(15) 0.0352(9) 0.0086(9) 0.0162(9) 0.0240(11) Ti3 0.102(2) 0.055(2) 0.0349(9) -0.0054(9) 0.0092(10) 0.0137(13) Ti4 0.0514(12) 0.064(2) 0.0627(12) -0.0107(11) 0.0014(9) 0.0118(11) Ti5 0.086(2) 0.051(2) 0.0490(12) 0.0107(10) 0.0302(11) 0.0147(13) Ti6 0.058(2) 0.056(2) 0.043(2) 0.0035(14) 0.0238(14) 0.012(2) O2 0.058(4) 0.056(5) 0.030(3) -0.001(3) 0.008(3) 0.019(4) O3 0.076(5) 0.046(5) 0.059(4) 0.006(4) 0.014(4) 0.001(4) O6 0.079(5) 0.056(6) 0.044(4) -0.016(3) 0.022(4) 0.002(4) O7 0.064(5) 0.061(6) 0.050(4) 0.010(4) 0.020(3) 0.005(4) O8 0.061(5) 0.074(6) 0.043(4) -0.006(4) 0.010(3) -0.002(4) O9 0.082(5) 0.050(5) 0.040(3) 0.001(3) 0.027(3) 0.003(4) O10 0.051(4) 0.079(7) 0.066(5) 0.018(4) 0.013(4) 0.005(4) O11 0.087(6) 0.055(6) 0.066(5) -0.008(4) 0.041(4) 0.009(4) O14 0.112(7) 0.069(6) 0.029(3) 0.006(3) 0.017(4) 0.032(5) O15 0.062(5) 0.054(5) 0.049(4) 0.008(3) 0.009(3) 0.022(4) O16 0.063(5) 0.070(6) 0.063(4) 0.002(4) 0.024(4) 0.008(4) O19 0.057(4) 0.043(5) 0.049(4) -0.004(3) 0.020(3) 0.002(3) O20 0.083(6) 0.076(7) 0.062(5) 0.016(4) 0.028(4) 0.021(5) O27 0.100(8) 0.049(7) 0.126(8) 0.037(6) 0.071(7) 0.015(5) O29 0.077(6) 0.177(11) 0.047(4) -0.003(5) 0.019(4) 0.057(7) O31 0.096(10) 0.117(13) 0.069(8) -0.022(8) 0.074(8) -0.040(9) Ti7 0.0680(14) 0.075(2) 0.0512(11) -0.0067(10) 0.0178(10) 0.0154(12) Ti8 0.0526(12) 0.088(2) 0.0531(11) 0.0075(11) 0.0245(9) -0.0085(11) Ti9 0.0539(12) 0.082(2) 0.0388(9) 0.0022(10) 0.0050(8) 0.0012(11) Ti10 0.0434(11) 0.102(2) 0.0579(12) 0.0082(12) 0.0090(9) 0.0044(12) Ti11 0.0568(15) 0.061(2) 0.0487(13) 0.0137(12) 0.0131(11) -0.0084(13) Ti12 0.073(2) 0.054(2) 0.061(2) -0.0065(14) 0.0133(15) -0.010(2) O1 0.045(4) 0.063(5) 0.044(3) -0.003(3) 0.016(3) 0.002(3) O4 0.065(5) 0.099(7) 0.053(4) -0.008(4) 0.031(4) 0.003(5) O5 0.053(4) 0.077(6) 0.046(4) 0.010(4) 0.012(3) -0.005(4) O12 0.063(5) 0.086(7) 0.071(5) -0.013(5) 0.009(4) 0.032(5) O13 0.080(6) 0.124(10) 0.105(7) -0.050(7) 0.036(5) -0.039(6) O17 0.082(6) 0.075(7) 0.069(5) -0.026(5) 0.019(4) 0.009(5) O18 0.045(5) 0.142(10) 0.072(5) 0.003(5) 0.022(4) -0.032(5) O21 0.046(4) 0.070(6) 0.047(4) -0.006(4) 0.004(3) -0.004(4) O22 0.110(7) 0.069(7) 0.072(5) 0.000(5) 0.033(5) -0.005(5) O23 0.044(4) 0.095(7) 0.069(5) -0.001(5) 0.005(4) 0.005(4) O24 0.087(6) 0.092(8) 0.071(5) 0.031(5) 0.036(5) -0.007(5) O25 0.051(4) 0.058(6) 0.058(4) 0.004(4) 0.015(3) -0.001(4) O26 0.085(6) 0.065(6) 0.074(5) -0.006(4) 0.039(5) -0.008(5) O28 0.119(10) 0.066(8) 0.073(7) 0.032(6) 0.029(6) -0.004(7) O30 0.084(6) 0.096(8) 0.041(4) 0.000(4) -0.001(4) -0.003(5) O32 0.107(11) 0.058(10) 0.128(12) -0.040(8) 0.033(9) -0.046(8) _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 Ti1 O11 1.785(8) . ? Ti1 O19 1.838(7) . ? Ti1 O10 1.910(8) . ? Ti1 O9 1.957(6) . ? Ti1 O7 2.013(8) . ? Ti1 Ti6 2.860(4) . ? Ti1 Ti5 2.994(3) . ? Ti1 Ti3 3.022(3) . ? Ti2 O3 1.787(8) . ? Ti2 O2 1.949(8) . ? Ti2 O9 1.950(7) 3_665 ? Ti2 O15 1.990(8) . ? Ti2 O29 1.990(9) . ? Ti2 O14 2.017(8) . ? Ti2 Ti5 3.072(3) 3_665 ? Ti2 Ti4 3.111(3) . ? Ti2 Ti3 3.123(3) . ? Ti3 O6 1.791(7) . ? Ti3 O10 1.916(8) . ? Ti3 O2 1.966(7) . ? Ti3 O7 1.978(7) . ? Ti3 O14 2.038(9) . ? Ti3 O8 2.033(8) . ? Ti3 Ti4 3.138(3) . ? Ti4 O16 1.806(8) . ? Ti4 O20 1.909(8) . ? Ti4 O19 1.962(7) 3_665 ? Ti4 O2 1.984(7) . ? Ti4 O15 2.054(8) . ? Ti4 O8 2.052(7) . ? Ti4 Ti6 2.993(4) 3_665 ? Ti5 O27 1.730(11) . ? Ti5 O7 1.894(7) . ? Ti5 O20 1.886(9) . ? Ti5 O9 1.971(8) . ? Ti5 O29 1.991(9) 3_665 ? Ti5 Ti6 3.007(4) 3_665 ? Ti5 Ti2 3.072(3) 3_665 ? Ti6 O31 1.768(10) . ? Ti6 O10 1.981(9) . ? Ti6 O29 1.994(11) . ? Ti6 O19 1.979(8) . ? Ti6 O20 2.073(9) 3_665 ? Ti6 Ti4 2.993(4) 3_665 ? Ti6 Ti5 3.007(4) 3_665 ? O3 C3 1.43(3) . ? O6 C6 1.41(2) . ? O8 C8 1.43(2) . ? O9 Ti2 1.950(7) 3_665 ? O11 C11 1.40(2) . ? O14 C14 1.45(2) . ? O15 C15 1.45(2) . ? O16 C16 1.41(2) . ? O19 Ti4 1.962(7) 3_665 ? O20 Ti6 2.073(9) 3_665 ? O27 C27 1.43(3) . ? O29 Ti5 1.991(9) 3_665 ? O31 C310 1.24(4) . ? C3 C31 1.35(5) . ? C3 C32 1.55(4) . ? C6 C62 1.59(3) . ? C6 C61 1.51(3) . ? C8 C82 1.44(3) . ? C8 C81 1.51(2) . ? C11 C112 1.53(2) . ? C11 C111 1.56(3) . ? C14 C141 1.35(2) . ? C14 C142 1.46(3) . ? C15 C151 1.48(2) . ? C15 C152 1.53(2) . ? C16 C162 1.48(3) . ? C16 C161 1.50(2) . ? C27 C271 1.47(4) . ? C27 C272 1.56(4) . ? C310 C311 1.43(5) . ? C310 C312 1.48(7) . ? Ti7 O17 1.772(8) . ? Ti7 O21 1.949(7) . ? Ti7 O22 1.957(9) . ? Ti7 O1 1.980(8) . ? Ti7 O4 2.033(9) . ? Ti7 O12 2.043(8) . ? Ti7 Ti12 3.024(4) . ? Ti7 Ti8 3.106(4) . ? Ti7 Ti10 3.141(3) . ? Ti8 O24 1.800(8) . ? Ti8 O1 1.959(7) . ? Ti8 O5 1.967(7) . ? Ti8 O13 1.982(10) . ? Ti8 O18 2.007(8) . ? Ti8 O4 2.010(9) . ? Ti8 Ti11 3.107(4) . ? Ti8 Ti10 3.121(3) . ? Ti9 O30 1.770(7) . ? Ti9 O21 1.863(8) 3_566 ? Ti9 O5 1.907(8) 3_566 ? Ti9 O26 1.941(8) . ? Ti9 O25 1.984(8) . ? Ti9 Ti12 2.916(4) 3_566 ? Ti9 Ti11 2.973(4) 3_566 ? Ti9 Ti10 3.015(3) . ? Ti10 O23 1.784(7) . ? Ti10 O26 1.931(9) . ? Ti10 O25 1.947(7) . ? Ti10 O1 1.968(7) . ? Ti10 O18 2.033(9) . ? Ti10 O12 2.035(9) . ? Ti11 O28 1.740(11) . ? Ti11 O22 1.857(9) 3_566 ? Ti11 O25 1.908(8) 3_566 ? Ti11 O5 2.004(9) . ? Ti11 O13 2.021(11) . ? Ti11 Ti9 2.973(4) 3_566 ? Ti11 Ti12 3.004(4) 3_566 ? Ti12 O32 1.724(12) . ? Ti12 O13 1.950(11) 3_566 ? Ti12 O26 1.956(10) 3_566 ? Ti12 O21 2.010(8) . ? Ti12 O22 2.065(11) . ? Ti12 Ti9 2.916(4) 3_566 ? Ti12 Ti11 3.004(4) 3_566 ? O4 C4 1.45(2) . ? O5 Ti9 1.907(8) 3_566 ? O12 C12 1.45(2) . ? O13 Ti12 1.950(11) 3_566 ? O17 C17 1.46(3) . ? O18 C18 1.48(2) . ? O21 Ti9 1.863(8) 3_566 ? O22 Ti11 1.857(9) 3_566 ? O23 C23 1.47(2) . ? O24 C24 1.41(3) . ? O25 Ti11 1.908(8) 3_566 ? O26 Ti12 1.956(10) 3_566 ? O28 C28 1.64(6) . ? O30 C30 1.50(4) . ? O30 C300 1.39(4) . ? O32 C320 1.72(12) . ? C4 C42 1.47(3) . ? C4 C41 1.51(2) . ? C12 C121 1.46(3) . ? C12 C122 1.48(3) . ? C17 C172 1.34(5) . ? C17 C173 1.36(8) . ? C17 C171 1.54(4) . ? C172 C173 1.71(8) . ? C18 C182 1.34(3) . ? C18 C181 1.37(3) . ? C23 C233 1.55(4) . ? C23 C231 1.56(3) . ? C23 C232 1.57(4) . ? C24 C241 1.36(5) . ? C24 C243 1.57(6) . ? C24 C242 1.67(5) . ? C28 C281 1.30(6) . ? C28 C282 1.91(8) . ? C30 C301 1.31(7) . ? C30 C300 1.25(5) . ? C30 C302 1.50(5) . ? C300 C302 1.36(4) . ? C300 C303 1.54(10) . ? C320 C322 1.82(12) . ? C320 C321 1.71(12) . ? 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 O11 Ti1 O19 109.1(4) . . ? O11 Ti1 O10 107.9(4) . . ? O19 Ti1 O10 86.1(3) . . ? O11 Ti1 O9 107.6(3) . . ? O19 Ti1 O9 94.3(3) . . ? O10 Ti1 O9 142.1(3) . . ? O11 Ti1 O7 108.8(4) . . ? O19 Ti1 O7 141.8(3) . . ? O10 Ti1 O7 78.0(3) . . ? O9 Ti1 O7 78.6(3) . . ? O11 Ti1 Ti6 123.1(3) . . ? O19 Ti1 Ti6 43.4(2) . . ? O10 Ti1 Ti6 43.7(3) . . ? O9 Ti1 Ti6 120.5(2) . . ? O7 Ti1 Ti6 108.9(2) . . ? O11 Ti1 Ti5 118.3(3) . . ? O19 Ti1 Ti5 121.1(2) . . ? O10 Ti1 Ti5 108.9(2) . . ? O9 Ti1 Ti5 40.5(2) . . ? O7 Ti1 Ti5 38.5(2) . . ? Ti6 Ti1 Ti5 117.90(10) . . ? O11 Ti1 Ti3 116.9(3) . . ? O19 Ti1 Ti3 114.6(2) . . ? O10 Ti1 Ti3 37.9(2) . . ? O9 Ti1 Ti3 111.8(2) . . ? O7 Ti1 Ti3 40.3(2) . . ? Ti6 Ti1 Ti3 72.52(9) . . ? Ti5 Ti1 Ti3 72.80(8) . . ? O3 Ti2 O2 169.7(3) . . ? O3 Ti2 O9 99.6(3) . 3_665 ? O2 Ti2 O9 88.4(3) . 3_665 ? O3 Ti2 O15 95.2(3) . . ? O2 Ti2 O15 77.9(3) . . ? O9 Ti2 O15 92.3(3) 3_665 . ? O3 Ti2 O29 96.6(4) . . ? O2 Ti2 O29 91.4(4) . . ? O9 Ti2 O29 78.1(3) 3_665 . ? O15 Ti2 O29 165.9(3) . . ? O3 Ti2 O14 96.2(3) . . ? O2 Ti2 O14 77.1(3) . . ? O9 Ti2 O14 161.7(3) 3_665 . ? O15 Ti2 O14 95.5(4) . . ? O29 Ti2 O14 91.0(4) . . ? O3 Ti2 Ti5 102.5(3) . 3_665 ? O2 Ti2 Ti5 87.8(2) . 3_665 ? O9 Ti2 Ti5 38.7(2) 3_665 3_665 ? O15 Ti2 Ti5 129.6(2) . 3_665 ? O29 Ti2 Ti5 39.5(2) . 3_665 ? O14 Ti2 Ti5 128.2(3) . 3_665 ? O3 Ti2 Ti4 135.6(3) . . ? O2 Ti2 Ti4 38.1(2) . . ? O9 Ti2 Ti4 85.0(2) 3_665 . ? O15 Ti2 Ti4 40.5(2) . . ? O29 Ti2 Ti4 127.3(3) . . ? O14 Ti2 Ti4 90.2(3) . . ? Ti5 Ti2 Ti4 107.61(8) 3_665 . ? O3 Ti2 Ti3 135.9(3) . . ? O2 Ti2 Ti3 37.3(2) . . ? O9 Ti2 Ti3 124.3(2) 3_665 . ? O15 Ti2 Ti3 87.6(2) . . ? O29 Ti2 Ti3 89.4(4) . . ? O14 Ti2 Ti3 39.9(2) . . ? Ti5 Ti2 Ti3 109.30(8) 3_665 . ? Ti4 Ti2 Ti3 60.45(8) . . ? O6 Ti3 O10 98.8(4) . . ? O6 Ti3 O2 167.7(3) . . ? O10 Ti3 O2 92.1(3) . . ? O6 Ti3 O7 99.0(4) . . ? O10 Ti3 O7 78.8(3) . . ? O2 Ti3 O7 88.7(3) . . ? O6 Ti3 O14 97.4(3) . . ? O10 Ti3 O14 92.5(4) . . ? O2 Ti3 O14 76.2(3) . . ? O7 Ti3 O14 162.4(3) . . ? O6 Ti3 O8 93.2(3) . . ? O10 Ti3 O8 165.2(3) . . ? O2 Ti3 O8 77.0(3) . . ? O7 Ti3 O8 90.9(3) . . ? O14 Ti3 O8 94.5(4) . . ? O6 Ti3 Ti1 104.5(3) . . ? O10 Ti3 Ti1 37.7(2) . . ? O2 Ti3 Ti1 87.6(2) . . ? O7 Ti3 Ti1 41.2(2) . . ? O14 Ti3 Ti1 127.5(3) . . ? O8 Ti3 Ti1 130.3(2) . . ? O6 Ti3 Ti2 136.4(3) . . ? O10 Ti3 Ti2 90.8(3) . . ? O2 Ti3 Ti2 36.9(2) . . ? O7 Ti3 Ti2 124.6(2) . . ? O14 Ti3 Ti2 39.4(2) . . ? O8 Ti3 Ti2 86.4(3) . . ? Ti1 Ti3 Ti2 108.65(9) . . ? O6 Ti3 Ti4 133.3(3) . . ? O10 Ti3 Ti4 127.2(3) . . ? O2 Ti3 Ti4 37.6(2) . . ? O7 Ti3 Ti4 84.3(2) . . ? O14 Ti3 Ti4 89.0(2) . . ? O8 Ti3 Ti4 40.0(2) . . ? Ti1 Ti3 Ti4 107.69(7) . . ? Ti2 Ti3 Ti4 59.60(7) . . ? O16 Ti4 O20 97.6(4) . . ? O16 Ti4 O19 97.9(3) . 3_665 ? O20 Ti4 O19 84.2(4) . 3_665 ? O16 Ti4 O2 168.8(3) . . ? O20 Ti4 O2 91.0(3) . . ? O19 Ti4 O2 90.2(3) 3_665 . ? O16 Ti4 O15 96.4(3) . . ? O20 Ti4 O15 165.7(4) . . ? O19 Ti4 O15 90.6(3) 3_665 . ? O2 Ti4 O15 75.7(3) . . ? O16 Ti4 O8 96.2(3) . . ? O20 Ti4 O8 91.5(4) . . ? O19 Ti4 O8 165.7(3) 3_665 . ? O2 Ti4 O8 76.2(3) . . ? O15 Ti4 O8 90.3(3) . . ? O16 Ti4 Ti6 101.5(3) . 3_665 ? O20 Ti4 Ti6 43.4(3) . 3_665 ? O19 Ti4 Ti6 40.8(2) 3_665 3_665 ? O2 Ti4 Ti6 89.7(2) . 3_665 ? O15 Ti4 Ti6 129.7(2) . 3_665 ? O8 Ti4 Ti6 133.0(3) . 3_665 ? O16 Ti4 Ti2 135.3(3) . . ? O20 Ti4 Ti2 127.0(3) . . ? O19 Ti4 Ti2 85.4(2) 3_665 . ? O2 Ti4 Ti2 37.3(2) . . ? O15 Ti4 Ti2 38.9(2) . . ? O8 Ti4 Ti2 86.4(2) . . ? Ti6 Ti4 Ti2 108.99(10) 3_665 . ? O16 Ti4 Ti3 135.8(3) . . ? O20 Ti4 Ti3 86.3(2) . . ? O19 Ti4 Ti3 126.3(2) 3_665 . ? O2 Ti4 Ti3 37.2(2) . . ? O15 Ti4 Ti3 86.1(2) . . ? O8 Ti4 Ti3 39.6(2) . . ? Ti6 Ti4 Ti3 110.55(9) 3_665 . ? Ti2 Ti4 Ti3 59.95(7) . . ? O27 Ti5 O7 105.0(4) . . ? O27 Ti5 O20 109.8(5) . . ? O7 Ti5 O20 96.5(3) . . ? O27 Ti5 O9 109.8(4) . . ? O7 Ti5 O9 81.2(3) . . ? O20 Ti5 O9 139.6(4) . . ? O27 Ti5 O29 108.4(5) . 3_665 ? O7 Ti5 O29 144.8(5) . 3_665 ? O20 Ti5 O29 82.4(4) . 3_665 ? O9 Ti5 O29 77.6(3) . 3_665 ? O27 Ti5 Ti1 117.9(3) . . ? O7 Ti5 Ti1 41.5(2) . . ? O20 Ti5 Ti1 121.7(3) . . ? O9 Ti5 Ti1 40.2(2) . . ? O29 Ti5 Ti1 110.4(3) 3_665 . ? O27 Ti5 Ti6 124.6(3) . 3_665 ? O7 Ti5 Ti6 122.1(3) . 3_665 ? O20 Ti5 Ti6 42.9(3) . 3_665 ? O9 Ti5 Ti6 105.0(2) . 3_665 ? O29 Ti5 Ti6 41.1(3) 3_665 3_665 ? Ti1 Ti5 Ti6 116.63(12) . 3_665 ? O27 Ti5 Ti2 116.8(4) . 3_665 ? O7 Ti5 Ti2 113.6(3) . 3_665 ? O20 Ti5 Ti2 113.1(3) . 3_665 ? O9 Ti5 Ti2 38.2(2) . 3_665 ? O29 Ti5 Ti2 39.5(3) 3_665 3_665 ? Ti1 Ti5 Ti2 73.16(8) . 3_665 ? Ti6 Ti5 Ti2 71.03(9) 3_665 3_665 ? O31 Ti6 O10 106.8(5) . . ? O31 Ti6 O29 101.9(7) . . ? O10 Ti6 O29 103.9(4) . . ? O31 Ti6 O19 110.5(6) . . ? O10 Ti6 O19 80.5(3) . . ? O29 Ti6 O19 144.6(3) . . ? O31 Ti6 O20 106.4(5) . 3_665 ? O10 Ti6 O20 145.6(4) . 3_665 ? O29 Ti6 O20 77.9(4) . 3_665 ? O19 Ti6 O20 79.6(3) . 3_665 ? O31 Ti6 Ti1 121.3(6) . . ? O10 Ti6 Ti1 41.7(2) . . ? O29 Ti6 Ti1 129.0(4) . . ? O19 Ti6 Ti1 39.6(2) . . ? O20 Ti6 Ti1 110.6(3) 3_665 . ? O31 Ti6 Ti4 115.2(5) . 3_665 ? O10 Ti6 Ti4 115.4(3) . 3_665 ? O29 Ti6 Ti4 112.2(3) . 3_665 ? O19 Ti6 Ti4 40.4(2) . 3_665 ? O20 Ti6 Ti4 39.2(2) 3_665 3_665 ? Ti1 Ti6 Ti4 74.33(10) . 3_665 ? O31 Ti6 Ti5 116.5(5) . 3_665 ? O10 Ti6 Ti5 127.5(3) . 3_665 ? O29 Ti6 Ti5 41.0(2) . 3_665 ? O19 Ti6 Ti5 108.7(2) . 3_665 ? O20 Ti6 Ti5 38.3(2) 3_665 3_665 ? Ti1 Ti6 Ti5 120.91(11) . 3_665 ? Ti4 Ti6 Ti5 71.50(9) 3_665 3_665 ? Ti2 O2 Ti3 105.8(3) . . ? Ti2 O2 Ti4 104.6(3) . . ? Ti3 O2 Ti4 105.2(4) . . ? C3 O3 Ti2 150.6(12) . . ? C6 O6 Ti3 146.1(9) . . ? Ti5 O7 Ti3 134.5(4) . . ? Ti5 O7 Ti1 100.0(3) . . ? Ti3 O7 Ti1 98.5(3) . . ? C8 O8 Ti3 131.8(8) . . ? C8 O8 Ti4 126.1(8) . . ? Ti3 O8 Ti4 100.4(3) . . ? Ti1 O9 Ti5 99.4(3) . . ? Ti1 O9 Ti2 135.5(4) . 3_665 ? Ti5 O9 Ti2 103.2(3) . 3_665 ? Ti1 O10 Ti3 104.4(4) . . ? Ti1 O10 Ti6 94.6(3) . . ? Ti3 O10 Ti6 126.6(5) . . ? C11 O11 Ti1 146.1(10) . . ? C14 O14 Ti3 128.6(8) . . ? C14 O14 Ti2 130.3(8) . . ? Ti3 O14 Ti2 100.7(3) . . ? C15 O15 Ti2 125.4(8) . . ? C15 O15 Ti4 132.4(7) . . ? Ti2 O15 Ti4 100.6(3) . . ? C16 O16 Ti4 143.4(9) . . ? Ti1 O19 Ti4 137.1(4) . 3_665 ? Ti1 O19 Ti6 97.0(3) . . ? Ti4 O19 Ti6 98.8(3) 3_665 . ? Ti5 O20 Ti4 134.9(4) . . ? Ti5 O20 Ti6 98.8(4) . 3_665 ? Ti4 O20 Ti6 97.4(4) . 3_665 ? C27 O27 Ti5 156.5(15) . . ? Ti2 O29 Ti6 124.8(7) . . ? Ti2 O29 Ti5 101.0(4) . 3_665 ? Ti6 O29 Ti5 98.0(4) . 3_665 ? C310 O31 Ti6 157.5(25) . . ? C31 C3 O3 101.9(30) . . ? C31 C3 C32 104.5(31) . . ? O3 C3 C32 109.4(22) . . ? O6 C6 C62 110.2(16) . . ? O6 C6 C61 108.7(13) . . ? C62 C6 C61 101.4(18) . . ? C82 C8 O8 117.0(18) . . ? C82 C8 C81 127.4(20) . . ? O8 C8 C81 113.8(14) . . ? O11 C11 C112 110.5(15) . . ? O11 C11 C111 108.6(14) . . ? C112 C11 C111 106.7(14) . . ? C141 C14 C142 137.0(17) . . ? C141 C14 O14 113.7(14) . . ? C142 C14 O14 108.9(13) . . ? O15 C15 C151 110.6(12) . . ? O15 C15 C152 110.6(14) . . ? C151 C15 C152 118.7(14) . . ? O16 C16 C162 109.4(15) . . ? O16 C16 C161 113.6(13) . . ? C162 C16 C161 111.4(16) . . ? O27 C27 C271 113.0(29) . . ? O27 C27 C272 104.2(26) . . ? C271 C27 C272 115.7(31) . . ? O31 C310 C311 118.5(37) . . ? O31 C310 C312 112.6(44) . . ? C311 C310 C312 127.4(45) . . ? O17 Ti7 O21 98.4(4) . . ? O17 Ti7 O22 98.5(4) . . ? O21 Ti7 O22 83.6(4) . . ? O17 Ti7 O1 169.8(4) . . ? O21 Ti7 O1 88.9(3) . . ? O22 Ti7 O1 89.3(3) . . ? O17 Ti7 O4 96.0(4) . . ? O21 Ti7 O4 90.2(3) . . ? O22 Ti7 O4 164.9(4) . . ? O1 Ti7 O4 76.8(3) . . ? O17 Ti7 O12 97.1(4) . . ? O21 Ti7 O12 164.1(3) . . ? O22 Ti7 O12 90.6(4) . . ? O1 Ti7 O12 76.2(3) . . ? O4 Ti7 O12 91.8(4) . . ? O17 Ti7 Ti12 101.5(3) . . ? O21 Ti7 Ti12 40.9(2) . . ? O22 Ti7 Ti12 42.6(3) . . ? O1 Ti7 Ti12 88.7(2) . . ? O4 Ti7 Ti12 129.7(3) . . ? O12 Ti7 Ti12 131.4(3) . . ? O17 Ti7 Ti8 135.5(3) . . ? O21 Ti7 Ti8 84.7(3) . . ? O22 Ti7 Ti8 125.8(3) . . ? O1 Ti7 Ti8 37.7(2) . . ? O4 Ti7 Ti8 39.5(2) . . ? O12 Ti7 Ti8 86.8(3) . . ? Ti12 Ti7 Ti8 108.75(10) . . ? O17 Ti7 Ti10 136.6(3) . . ? O21 Ti7 Ti10 125.0(2) . . ? O22 Ti7 Ti10 85.4(3) . . ? O1 Ti7 Ti10 37.2(2) . . ? O4 Ti7 Ti10 87.0(2) . . ? O12 Ti7 Ti10 39.5(2) . . ? Ti12 Ti7 Ti10 109.61(9) . . ? Ti8 Ti7 Ti10 59.94(8) . . ? O24 Ti8 O1 169.2(4) . . ? O24 Ti8 O5 99.4(4) . . ? O1 Ti8 O5 89.0(3) . . ? O24 Ti8 O13 96.7(5) . . ? O1 Ti8 O13 91.8(4) . . ? O5 Ti8 O13 78.4(4) . . ? O24 Ti8 O18 95.8(4) . . ? O1 Ti8 O18 77.1(3) . . ? O5 Ti8 O18 162.6(3) . . ? O13 Ti8 O18 91.5(4) . . ? O24 Ti8 O4 94.9(4) . . ? O1 Ti8 O4 77.8(3) . . ? O5 Ti8 O4 91.7(3) . . ? O13 Ti8 O4 165.9(4) . . ? O18 Ti8 O4 95.3(4) . . ? O24 Ti8 Ti11 102.0(3) . . ? O1 Ti8 Ti11 88.8(2) . . ? O5 Ti8 Ti11 38.9(2) . . ? O13 Ti8 Ti11 39.6(3) . . ? O18 Ti8 Ti11 129.0(3) . . ? O4 Ti8 Ti11 129.5(2) . . ? O24 Ti8 Ti7 135.0(4) . . ? O1 Ti8 Ti7 38.2(2) . . ? O5 Ti8 Ti7 85.6(3) . . ? O13 Ti8 Ti7 127.9(3) . . ? O18 Ti8 Ti7 89.6(3) . . ? O4 Ti8 Ti7 40.1(2) . . ? Ti11 Ti8 Ti7 108.77(9) . . ? O24 Ti8 Ti10 135.4(3) . . ? O1 Ti8 Ti10 37.5(2) . . ? O5 Ti8 Ti10 125.1(2) . . ? O13 Ti8 Ti10 89.5(4) . . ? O18 Ti8 Ti10 39.7(2) . . ? O4 Ti8 Ti10 88.0(2) . . ? Ti11 Ti8 Ti10 110.11(8) . . ? Ti7 Ti8 Ti10 60.60(8) . . ? O30 Ti9 O21 108.4(4) . 3_566 ? O30 Ti9 O5 107.4(4) . 3_566 ? O21 Ti9 O5 94.8(3) 3_566 3_566 ? O30 Ti9 O26 108.4(4) . . ? O21 Ti9 O26 84.1(4) 3_566 . ? O5 Ti9 O26 142.6(3) 3_566 . ? O30 Ti9 O25 108.5(4) . . ? O21 Ti9 O25 142.5(3) 3_566 . ? O5 Ti9 O25 80.6(3) 3_566 . ? O26 Ti9 O25 78.2(3) . . ? O30 Ti9 Ti12 121.5(3) . 3_566 ? O21 Ti9 Ti12 43.1(2) 3_566 3_566 ? O5 Ti9 Ti12 121.7(2) 3_566 3_566 ? O26 Ti9 Ti12 41.7(3) . 3_566 ? O25 Ti9 Ti12 109.0(2) . 3_566 ? O30 Ti9 Ti11 118.4(3) . 3_566 ? O21 Ti9 Ti11 122.4(2) 3_566 3_566 ? O5 Ti9 Ti11 41.8(2) 3_566 3_566 ? O26 Ti9 Ti11 109.1(3) . 3_566 ? O25 Ti9 Ti11 39.3(2) . 3_566 ? Ti12 Ti9 Ti11 119.16(9) 3_566 3_566 ? O30 Ti9 Ti10 116.2(3) . . ? O21 Ti9 Ti10 114.8(2) 3_566 . ? O5 Ti9 Ti10 113.0(2) 3_566 . ? O26 Ti9 Ti10 38.8(3) . . ? O25 Ti9 Ti10 39.5(2) . . ? Ti12 Ti9 Ti10 72.97(9) 3_566 . ? Ti11 Ti9 Ti10 72.72(9) 3_566 . ? O23 Ti10 O26 99.2(4) . . ? O23 Ti10 O25 99.0(4) . . ? O26 Ti10 O25 79.3(3) . . ? O23 Ti10 O1 169.1(3) . . ? O26 Ti10 O1 89.9(3) . . ? O25 Ti10 O1 88.6(3) . . ? O23 Ti10 O18 97.4(4) . . ? O26 Ti10 O18 90.9(4) . . ? O25 Ti10 O18 162.0(4) . . ? O1 Ti10 O18 76.3(3) . . ? O23 Ti10 O12 95.2(4) . . ? O26 Ti10 O12 164.1(4) . . ? O25 Ti10 O12 91.6(4) . . ? O1 Ti10 O12 76.7(3) . . ? O18 Ti10 O12 94.2(4) . . ? O23 Ti10 Ti9 104.0(3) . . ? O26 Ti10 Ti9 39.0(3) . . ? O25 Ti10 Ti9 40.4(2) . . ? O1 Ti10 Ti9 86.9(2) . . ? O18 Ti10 Ti9 127.5(3) . . ? O12 Ti10 Ti9 130.0(3) . . ? O23 Ti10 Ti8 136.3(3) . . ? O26 Ti10 Ti8 87.9(3) . . ? O25 Ti10 Ti8 124.6(2) . . ? O1 Ti10 Ti8 37.3(2) . . ? O18 Ti10 Ti8 39.1(2) . . ? O12 Ti10 Ti8 86.5(3) . . ? Ti9 Ti10 Ti8 107.95(9) . . ? O23 Ti10 Ti7 134.9(3) . . ? O26 Ti10 Ti7 125.6(3) . . ? O25 Ti10 Ti7 85.5(2) . . ? O1 Ti10 Ti7 37.4(2) . . ? O18 Ti10 Ti7 88.1(3) . . ? O12 Ti10 Ti7 39.7(2) . . ? Ti9 Ti10 Ti7 107.64(9) . . ? Ti8 Ti10 Ti7 59.46(7) . . ? O28 Ti11 O22 110.6(5) . 3_566 ? O28 Ti11 O25 105.8(5) . 3_566 ? O22 Ti11 O25 97.5(4) 3_566 3_566 ? O28 Ti11 O5 109.5(5) . . ? O22 Ti11 O5 138.8(4) 3_566 . ? O25 Ti11 O5 80.1(3) 3_566 . ? O28 Ti11 O13 109.9(6) . . ? O22 Ti11 O13 81.5(4) 3_566 . ? O25 Ti11 O13 142.2(4) 3_566 . ? O5 Ti11 O13 76.7(4) . . ? O28 Ti11 Ti9 118.0(4) . 3_566 ? O22 Ti11 Ti9 122.0(3) 3_566 3_566 ? O25 Ti11 Ti9 41.2(2) 3_566 3_566 ? O5 Ti11 Ti9 39.3(2) . 3_566 ? O13 Ti11 Ti9 108.2(3) . 3_566 ? O28 Ti11 Ti12 124.7(4) . 3_566 ? O22 Ti11 Ti12 42.7(3) 3_566 3_566 ? O25 Ti11 Ti12 122.2(2) 3_566 3_566 ? O5 Ti11 Ti12 104.5(2) . 3_566 ? O13 Ti11 Ti12 40.0(3) . 3_566 ? Ti9 Ti11 Ti12 116.06(12) 3_566 3_566 ? O28 Ti11 Ti8 117.0(4) . . ? O22 Ti11 Ti8 111.9(3) 3_566 . ? O25 Ti11 Ti8 112.1(3) 3_566 . ? O5 Ti11 Ti8 38.1(2) . . ? O13 Ti11 Ti8 38.7(3) . . ? Ti9 Ti11 Ti8 72.03(9) 3_566 . ? Ti12 Ti11 Ti8 70.23(9) 3_566 . ? O32 Ti12 O13 102.9(6) . 3_566 ? O32 Ti12 O26 107.9(7) . 3_566 ? O13 Ti12 O26 101.9(5) 3_566 3_566 ? O32 Ti12 O21 112.0(6) . . ? O13 Ti12 O21 142.7(4) 3_566 . ? O26 Ti12 O21 80.0(3) 3_566 . ? O32 Ti12 O22 107.1(7) . . ? O13 Ti12 O22 78.2(4) 3_566 . ? O26 Ti12 O22 143.9(4) 3_566 . ? O21 Ti12 O22 79.4(3) . . ? O32 Ti12 Ti9 122.4(6) . 3_566 ? O13 Ti12 Ti9 126.6(4) 3_566 3_566 ? O26 Ti12 Ti9 41.4(2) 3_566 3_566 ? O21 Ti12 Ti9 39.3(2) . 3_566 ? O22 Ti12 Ti9 109.9(3) . 3_566 ? O32 Ti12 Ti11 116.7(6) . 3_566 ? O13 Ti12 Ti11 41.8(3) 3_566 3_566 ? O26 Ti12 Ti11 126.3(3) 3_566 3_566 ? O21 Ti12 Ti11 107.5(2) . 3_566 ? O22 Ti12 Ti11 37.5(2) . 3_566 ? Ti9 Ti12 Ti11 119.67(12) 3_566 3_566 ? O32 Ti12 Ti7 115.9(5) . . ? O13 Ti12 Ti7 112.7(3) 3_566 . ? O26 Ti12 Ti7 114.1(3) 3_566 . ? O21 Ti12 Ti7 39.4(2) . . ? O22 Ti12 Ti7 39.9(2) . . ? Ti9 Ti12 Ti7 73.40(10) 3_566 . ? Ti11 Ti12 Ti7 71.49(9) 3_566 . ? Ti8 O1 Ti7 104.1(3) . . ? Ti8 O1 Ti10 105.2(3) . . ? Ti7 O1 Ti10 105.4(3) . . ? C4 O4 Ti8 127.2(9) . . ? C4 O4 Ti7 131.5(9) . . ? Ti8 O4 Ti7 100.4(3) . . ? Ti9 O5 Ti8 134.7(5) 3_566 . ? Ti9 O5 Ti11 98.9(3) 3_566 . ? Ti8 O5 Ti11 103.0(3) . . ? C12 O12 Ti7 125.9(9) . . ? C12 O12 Ti10 132.1(9) . . ? Ti7 O12 Ti10 100.8(3) . . ? Ti12 O13 Ti8 126.8(7) 3_566 . ? Ti12 O13 Ti11 98.3(4) 3_566 . ? Ti8 O13 Ti11 101.8(4) . . ? C17 O17 Ti7 151.0(14) . . ? C18 O18 Ti8 128.3(10) . . ? C18 O18 Ti10 130.0(10) . . ? Ti8 O18 Ti10 101.2(3) . . ? Ti9 O21 Ti7 137.3(4) 3_566 . ? Ti9 O21 Ti12 97.6(3) 3_566 . ? Ti7 O21 Ti12 99.6(3) . . ? Ti11 O22 Ti7 134.8(6) 3_566 . ? Ti11 O22 Ti12 99.8(4) 3_566 . ? Ti7 O22 Ti12 97.5(4) . . ? C23 O23 Ti10 145.3(8) . . ? C24 O24 Ti8 154.8(14) . . ? Ti11 O25 Ti10 134.1(4) 3_566 . ? Ti11 O25 Ti9 99.6(3) 3_566 . ? Ti10 O25 Ti9 100.1(4) . . ? Ti10 O26 Ti9 102.2(4) . . ? Ti10 O26 Ti12 130.3(5) . 3_566 ? Ti9 O26 Ti12 96.9(4) . 3_566 ? C28 O28 Ti11 151.3(23) . . ? C30 O30 C300 51.0(22) . . ? C30 O30 Ti9 145.0(20) . . ? C300 O30 Ti9 161.0(21) . . ? C320 O32 Ti12 136.7(45) . . ? C42 C4 C41 126.4(18) . . ? C42 C4 O4 112.6(16) . . ? C41 C4 O4 108.9(13) . . ? C121 C12 C122 124.6(19) . . ? C121 C12 O12 111.8(17) . . ? C122 C12 O12 112.1(15) . . ? C172 C17 C173 78.1(38) . . ? C172 C17 O17 105.6(33) . . ? C173 C17 O17 112.6(41) . . ? C172 C17 C171 98.0(33) . . ? C173 C17 C171 134.5(46) . . ? O17 C17 C171 112.1(26) . . ? C17 C172 C173 51.5(32) . . ? C17 C173 C172 50.4(34) . . ? C182 C18 C181 133.9(25) . . ? C182 C18 O18 115.1(20) . . ? C181 C18 O18 107.2(21) . . ? O23 C23 C233 110.8(19) . . ? O23 C23 C231 108.2(15) . . ? C233 C23 C231 97.8(22) . . ? O23 C23 C232 105.1(19) . . ? C233 C23 C232 133.3(23) . . ? C231 C23 C232 98.3(22) . . ? C241 C24 O24 115.1(30) . . ? C241 C24 C243 105.6(36) . . ? O24 C24 C243 104.8(27) . . ? C241 C24 C242 116.5(33) . . ? O24 C24 C242 107.2(27) . . ? C243 C24 C242 106.7(33) . . ? C281 C28 O28 116.7(44) . . ? C281 C28 C282 95.2(42) . . ? O28 C28 C282 81.0(34) . . ? C301 C30 C300 172.6(51) . . ? C301 C30 O30 117.8(42) . . ? C300 C30 O30 60.2(29) . . ? C301 C30 C302 127.8(45) . . ? C300 C30 C302 58.4(28) . . ? O30 C30 C302 105.5(32) . . ? C30 C300 C302 70.3(32) . . ? C30 C300 O30 68.8(30) . . ? C302 C300 O30 120.4(35) . . ? C30 C300 C303 151.7(57) . . ? C302 C300 C303 96.0(45) . . ? O30 C300 C303 100.0(47) . . ? C300 C302 C30 51.3(24) . . ? C322 C320 O32 102.7(77) . . ? C322 C320 C321 146.4(91) . . ? O32 C320 C321 90.7(66) . . ? _refine_diff_density_max 1.301 _refine_diff_density_min -0.562 _refine_diff_density_rms 0.139 #=END ########################################################################