 
data_sl97 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C10 H10 Cl2 Ti' 
_chemical_formula_weight          248.98 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Ti'  'Ti'   0.2776   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'C'  'C'   0.0033   0.0000 
 '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' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    7.8777(8) 
_cell_length_b                    11.5950(9) 
_cell_length_c                    12.1755(9) 
_cell_angle_alpha                 71.904(4) 
_cell_angle_beta                  77.454(5) 
_cell_angle_gamma                 89.443(5) 
_cell_volume                      1029.88(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.606 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              504 
_exptl_absorpt_coefficient_mu     1.296 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16659 
_diffrn_reflns_av_R_equivalents   0.0648 
_diffrn_reflns_av_sigmaI/netI     0.0354 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.65 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              3604 
_reflns_number_gt                 3132 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0474P)²+1.1338P] where P=(Fo²+2Fc²)/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      SHELXL 
_refine_ls_extinction_coef        0.0302(19) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          3604 
_refine_ls_number_parameters      236 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0490 
_refine_ls_R_factor_gt            0.0383 
_refine_ls_wR_factor_ref          0.1060 
_refine_ls_wR_factor_gt           0.0994 
_refine_ls_goodness_of_fit_ref    1.068 
_refine_ls_restrained_S_all       1.068 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ti1 Ti 0.89275(5) 0.26148(4) 0.38867(4) 0.02717(17) Uani 1 1 d . . . 
Cl11 Cl 0.86513(11) 0.13295(8) 0.58592(7) 0.0551(3) Uani 1 1 d . . . 
Cl12 Cl 0.72967(11) 0.41518(7) 0.44414(7) 0.0491(2) Uani 1 1 d . . . 
C111 C 1.1292(4) 0.3802(3) 0.4009(3) 0.0535(9) Uani 1 1 d . . . 
H111 H 1.1132 0.4207 0.4570 0.064 Uiso 1 1 calc R . . 
C112 C 1.1840(4) 0.2658(4) 0.4159(3) 0.0538(9) Uani 1 1 d . . . 
H112 H 1.2150 0.2162 0.4839 0.065 Uiso 1 1 calc R . . 
C113 C 1.1867(4) 0.2348(4) 0.3168(4) 0.0602(10) Uani 1 1 d . . . 
H113 H 1.2147 0.1599 0.3070 0.072 Uiso 1 1 calc R . . 
C114 C 1.1409(4) 0.3328(5) 0.2334(3) 0.0745(14) Uani 1 1 d . . . 
H114 H 1.1369 0.3373 0.1565 0.089 Uiso 1 1 calc R . . 
C115 C 1.1011(4) 0.4259(4) 0.2859(4) 0.0676(12) Uani 1 1 d . . . 
H115 H 1.0638 0.5021 0.2509 0.081 Uiso 1 1 calc R . . 
C121 C 0.6364(4) 0.2528(3) 0.3144(3) 0.0548(9) Uani 1 1 d . . . 
H121 H 0.5532 0.3103 0.3143 0.066 Uiso 1 1 calc R . . 
C122 C 0.7806(5) 0.2619(4) 0.2239(3) 0.0632(11) Uani 1 1 d . . . 
H122 H 0.8136 0.3272 0.1546 0.076 Uiso 1 1 calc R . . 
C123 C 0.8664(5) 0.1571(5) 0.2546(4) 0.0736(14) Uani 1 1 d . . . 
H123 H 0.9658 0.1379 0.2082 0.088 Uiso 1 1 calc R . . 
C124 C 0.7794(5) 0.0846(3) 0.3669(5) 0.0709(13) Uani 1 1 d . . . 
H124 H 0.8112 0.0092 0.4094 0.085 Uiso 1 1 calc R . . 
C125 C 0.6343(4) 0.1463(3) 0.4047(3) 0.0540(9) Uani 1 1 d . . . 
H125 H 0.5530 0.1200 0.4767 0.065 Uiso 1 1 calc R . . 
Ti2 Ti 0.66646(6) 0.76539(4) 0.11727(4) 0.02833(17) Uani 1 1 d . . . 
Cl21 Cl 0.71716(11) 0.91516(7) -0.07153(7) 0.0493(2) Uani 1 1 d . . . 
Cl22 Cl 0.90799(12) 0.65433(9) 0.06652(7) 0.0571(3) Uani 1 1 d . . . 
C211 C 0.8723(5) 0.8682(5) 0.1764(4) 0.0741(14) Uani 1 1 d . . . 
H211 H 0.9856 0.8862 0.1309 0.089 Uiso 1 1 calc R . . 
C212 C 0.8147(7) 0.7657(4) 0.2667(4) 0.0720(12) Uani 1 1 d . . . 
H212 H 0.8812 0.7009 0.2946 0.086 Uiso 1 1 calc R . . 
C213 C 0.6421(7) 0.7736(5) 0.3102(3) 0.0834(17) Uani 1 1 d . . . 
H213 H 0.5701 0.7154 0.3734 0.100 Uiso 1 1 calc R . . 
C214 C 0.5933(6) 0.8816(6) 0.2447(5) 0.0836(16) Uani 1 1 d . . . 
H214 H 0.4818 0.9097 0.2541 0.100 Uiso 1 1 calc R . . 
C215 C 0.7373(9) 0.9410(4) 0.1629(4) 0.0835(16) Uani 1 1 d . . . 
H215 H 0.7424 1.0178 0.1076 0.100 Uiso 1 1 calc R . . 
C221 C 0.3741(5) 0.6947(5) 0.2080(4) 0.0735(13) Uani 1 1 d . . . 
H221 H 0.3124 0.7208 0.2693 0.088 Uiso 1 1 calc R . . 
C222 C 0.4695(6) 0.5980(4) 0.2214(4) 0.0786(14) Uani 1 1 d . . . 
H222 H 0.4913 0.5480 0.2924 0.094 Uiso 1 1 calc R . . 
C223 C 0.5291(6) 0.5857(4) 0.1126(6) 0.0892(17) Uani 1 1 d . . . 
H223 H 0.5942 0.5227 0.0976 0.107 Uiso 1 1 calc R . . 
C224 C 0.4803(6) 0.6774(5) 0.0304(4) 0.0777(14) Uani 1 1 d . . . 
H224 H 0.5072 0.6907 -0.0510 0.093 Uiso 1 1 calc R . . 
C225 C 0.3809(5) 0.7497(4) 0.0898(6) 0.0852(17) Uani 1 1 d . . . 
H225 H 0.3299 0.8208 0.0559 0.102 Uiso 1 1 calc R . . 
 
 
_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 C113 2.345(3) . ? 
Ti1 C114 2.352(3) . ? 
Ti1 C124 2.356(3) . ? 
Ti1 C123 2.356(3) . ? 
Ti1 C122 2.360(3) . ? 
Ti1 C115 2.362(3) . ? 
Ti1 Cl11 2.3647(9) . ? 
Ti1 Cl12 2.3682(8) . ? 
Ti1 C111 2.384(3) . ? 
Ti1 C125 2.385(3) . ? 
Ti1 C112 2.391(3) . ? 
Ti1 C121 2.400(3) . ? 
C111 C112 1.361(5) . ? 
C111 C115 1.401(5) . ? 
C112 C113 1.358(5) . ? 
C113 C114 1.373(6) . ? 
C114 C115 1.416(6) . ? 
C121 C125 1.372(5) . ? 
C121 C122 1.379(5) . ? 
C122 C123 1.373(6) . ? 
C123 C124 1.392(6) . ? 
C124 C125 1.411(5) . ? 
Ti2 C214 2.334(4) . ? 
Ti2 C222 2.336(4) . ? 
Ti2 C213 2.346(3) . ? 
Ti2 C221 2.359(4) . ? 
Ti2 C225 2.362(3) . ? 
Ti2 Cl21 2.3651(9) . ? 
Ti2 Cl22 2.3657(9) . ? 
Ti2 C212 2.367(3) . ? 
Ti2 C215 2.372(3) . ? 
Ti2 C211 2.376(3) . ? 
Ti2 C223 2.379(4) . ? 
Ti2 C224 2.384(3) . ? 
C211 C212 1.345(6) . ? 
C211 C215 1.357(7) . ? 
C212 C213 1.361(7) . ? 
C213 C214 1.362(7) . ? 
C214 C215 1.361(7) . ? 
C221 C222 1.331(7) . ? 
C221 C225 1.370(7) . ? 
C222 C223 1.357(7) . ? 
C223 C224 1.333(7) . ? 
C224 C225 1.399(7) . ? 
 
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 
C113 Ti1 C114 34.00(15) . . ? 
C113 Ti1 C124 96.49(14) . . ? 
C114 Ti1 C124 106.75(17) . . ? 
C113 Ti1 C123 79.56(13) . . ? 
C114 Ti1 C123 76.03(14) . . ? 
C124 Ti1 C123 34.36(16) . . ? 
C113 Ti1 C122 99.77(14) . . ? 
C114 Ti1 C122 79.06(13) . . ? 
C124 Ti1 C122 56.79(16) . . ? 
C123 Ti1 C122 33.85(16) . . ? 
C113 Ti1 C115 57.15(15) . . ? 
C114 Ti1 C115 34.96(16) . . ? 
C124 Ti1 C115 140.66(19) . . ? 
C123 Ti1 C115 107.23(17) . . ? 
C122 Ti1 C115 96.30(15) . . ? 
C113 Ti1 Cl11 97.81(12) . . ? 
C114 Ti1 Cl11 130.68(12) . . ? 
C124 Ti1 Cl11 82.04(13) . . ? 
C123 Ti1 Cl11 113.75(14) . . ? 
C122 Ti1 Cl11 136.59(11) . . ? 
C115 Ti1 Cl11 126.40(11) . . ? 
C113 Ti1 Cl12 136.67(10) . . ? 
C114 Ti1 Cl12 114.94(14) . . ? 
C124 Ti1 Cl12 126.40(11) . . ? 
C123 Ti1 Cl12 131.72(12) . . ? 
C122 Ti1 Cl12 99.32(12) . . ? 
C115 Ti1 Cl12 82.35(12) . . ? 
Cl11 Ti1 Cl12 94.36(3) . . ? 
C113 Ti1 C111 56.14(13) . . ? 
C114 Ti1 C111 56.83(12) . . ? 
C124 Ti1 C111 151.13(14) . . ? 
C123 Ti1 C111 131.75(13) . . ? 
C122 Ti1 C111 130.41(14) . . ? 
C115 Ti1 C111 34.33(13) . . ? 
Cl11 Ti1 C111 92.10(10) . . ? 
Cl12 Ti1 C111 82.08(9) . . ? 
C113 Ti1 C125 130.98(13) . . ? 
C114 Ti1 C125 131.85(13) . . ? 
C124 Ti1 C125 34.63(13) . . ? 
C123 Ti1 C125 56.95(13) . . ? 
C122 Ti1 C125 56.62(13) . . ? 
C115 Ti1 C125 151.13(14) . . ? 
Cl11 Ti1 C125 82.09(10) . . ? 
Cl12 Ti1 C125 91.78(9) . . ? 
C111 Ti1 C125 171.24(12) . . ? 
C113 Ti1 C112 33.30(12) . . ? 
C114 Ti1 C112 55.64(13) . . ? 
C124 Ti1 C112 118.59(14) . . ? 
C123 Ti1 C112 111.69(13) . . ? 
C122 Ti1 C112 132.13(13) . . ? 
C115 Ti1 C112 55.97(13) . . ? 
Cl11 Ti1 C112 77.19(9) . . ? 
Cl12 Ti1 C112 112.40(10) . . ? 
C111 Ti1 C112 33.11(13) . . ? 
C125 Ti1 C112 149.01(14) . . ? 
C113 Ti1 C121 132.57(14) . . ? 
C114 Ti1 C121 111.50(13) . . ? 
C124 Ti1 C121 55.96(13) . . ? 
C123 Ti1 C121 55.68(13) . . ? 
C122 Ti1 C121 33.67(13) . . ? 
C115 Ti1 C121 118.25(14) . . ? 
Cl11 Ti1 C121 113.03(10) . . ? 
Cl12 Ti1 C121 77.75(9) . . ? 
C111 Ti1 C121 148.64(14) . . ? 
C125 Ti1 C121 33.33(13) . . ? 
C112 Ti1 C121 165.70(13) . . ? 
C112 C111 C115 107.8(3) . . ? 
C112 C111 Ti1 73.75(18) . . ? 
C115 C111 Ti1 72.00(18) . . ? 
C113 C112 C111 109.9(4) . . ? 
C113 C112 Ti1 71.47(18) . . ? 
C111 C112 Ti1 73.14(18) . . ? 
C112 C113 C114 108.3(4) . . ? 
C112 C113 Ti1 75.23(18) . . ? 
C114 C113 Ti1 73.31(19) . . ? 
C113 C114 C115 107.6(3) . . ? 
C113 C114 Ti1 72.69(19) . . ? 
C115 C114 Ti1 72.90(19) . . ? 
C111 C115 C114 106.3(4) . . ? 
C111 C115 Ti1 73.68(18) . . ? 
C114 C115 Ti1 72.15(19) . . ? 
C125 C121 C122 109.8(4) . . ? 
C125 C121 Ti1 72.73(18) . . ? 
C122 C121 Ti1 71.58(18) . . ? 
C123 C122 C121 107.7(4) . . ? 
C123 C122 Ti1 72.9(2) . . ? 
C121 C122 Ti1 74.8(2) . . ? 
C122 C123 C124 108.4(3) . . ? 
C122 C123 Ti1 73.2(2) . . ? 
C124 C123 Ti1 72.8(2) . . ? 
C123 C124 C125 107.5(4) . . ? 
C123 C124 Ti1 72.8(2) . . ? 
C125 C124 Ti1 73.80(18) . . ? 
C121 C125 C124 106.6(3) . . ? 
C121 C125 Ti1 73.94(17) . . ? 
C124 C125 Ti1 71.57(18) . . ? 
C214 Ti2 C222 99.0(2) . . ? 
C214 Ti2 C213 33.85(18) . . ? 
C222 Ti2 C213 80.87(17) . . ? 
C214 Ti2 C221 78.87(17) . . ? 
C222 Ti2 C221 32.92(17) . . ? 
C213 Ti2 C221 77.79(16) . . ? 
C214 Ti2 C225 94.58(19) . . ? 
C222 Ti2 C225 55.96(16) . . ? 
C213 Ti2 C225 107.3(2) . . ? 
C221 Ti2 C225 33.75(17) . . ? 
C214 Ti2 Cl21 102.16(17) . . ? 
C222 Ti2 Cl21 136.13(12) . . ? 
C213 Ti2 Cl21 133.44(14) . . ? 
C221 Ti2 Cl21 116.59(15) . . ? 
C225 Ti2 Cl21 84.24(13) . . ? 
C214 Ti2 Cl22 135.21(11) . . ? 
C222 Ti2 Cl22 96.81(16) . . ? 
C213 Ti2 Cl22 109.97(17) . . ? 
C221 Ti2 Cl22 129.02(14) . . ? 
C225 Ti2 Cl22 128.55(15) . . ? 
Cl21 Ti2 Cl22 94.58(3) . . ? 
C214 Ti2 C212 55.88(16) . . ? 
C222 Ti2 C212 99.60(17) . . ? 
C213 Ti2 C212 33.56(17) . . ? 
C221 Ti2 C212 108.64(18) . . ? 
C225 Ti2 C212 140.5(2) . . ? 
Cl21 Ti2 C212 124.08(13) . . ? 
Cl22 Ti2 C212 80.28(12) . . ? 
C214 Ti2 C215 33.60(18) . . ? 
C222 Ti2 C215 132.2(2) . . ? 
C213 Ti2 C215 55.52(16) . . ? 
C221 Ti2 C215 110.71(19) . . ? 
C225 Ti2 C215 115.5(2) . . ? 
Cl21 Ti2 C215 78.54(11) . . ? 
Cl22 Ti2 C215 114.55(17) . . ? 
C212 Ti2 C215 55.17(16) . . ? 
C214 Ti2 C211 55.57(15) . . ? 
C222 Ti2 C211 132.17(17) . . ? 
C213 Ti2 C211 55.21(14) . . ? 
C221 Ti2 C211 131.32(14) . . ? 
C225 Ti2 C211 148.17(19) . . ? 
Cl21 Ti2 C211 91.18(13) . . ? 
Cl22 Ti2 C211 83.16(12) . . ? 
C212 Ti2 C211 32.94(16) . . ? 
C215 Ti2 C211 33.22(17) . . ? 
C214 Ti2 C223 131.2(2) . . ? 
C222 Ti2 C223 33.43(18) . . ? 
C213 Ti2 C223 113.1(2) . . ? 
C221 Ti2 C223 54.46(16) . . ? 
C225 Ti2 C223 55.21(16) . . ? 
Cl21 Ti2 C223 110.32(18) . . ? 
Cl22 Ti2 C223 77.91(12) . . ? 
C212 Ti2 C223 122.4(2) . . ? 
C215 Ti2 C223 164.7(2) . . ? 
C211 Ti2 C223 152.2(2) . . ? 
C214 Ti2 C224 128.70(17) . . ? 
C222 Ti2 C224 55.59(15) . . ? 
C213 Ti2 C224 132.49(15) . . ? 
C221 Ti2 C224 55.60(15) . . ? 
C225 Ti2 C224 34.28(17) . . ? 
Cl21 Ti2 C224 81.40(12) . . ? 
Cl22 Ti2 C224 94.53(15) . . ? 
C212 Ti2 C224 154.15(18) . . ? 
C215 Ti2 C224 145.6(2) . . ? 
C211 Ti2 C224 172.05(15) . . ? 
C223 Ti2 C224 32.51(17) . . ? 
C212 C211 C215 108.6(4) . . ? 
C212 C211 Ti2 73.2(2) . . ? 
C215 C211 Ti2 73.2(2) . . ? 
C211 C212 C213 107.9(4) . . ? 
C211 C212 Ti2 73.9(2) . . ? 
C213 C212 Ti2 72.4(2) . . ? 
C212 C213 C214 108.0(4) . . ? 
C212 C213 Ti2 74.1(2) . . ? 
C214 C213 Ti2 72.6(2) . . ? 
C215 C214 C213 107.6(4) . . ? 
C215 C214 Ti2 74.7(2) . . ? 
C213 C214 Ti2 73.6(2) . . ? 
C211 C215 C214 107.8(4) . . ? 
C211 C215 Ti2 73.6(2) . . ? 
C214 C215 Ti2 71.7(2) . . ? 
C222 C221 C225 109.4(4) . . ? 
C222 C221 Ti2 72.6(2) . . ? 
C225 C221 Ti2 73.2(2) . . ? 
C221 C222 C223 107.6(4) . . ? 
C221 C222 Ti2 74.5(2) . . ? 
C223 C222 Ti2 75.0(2) . . ? 
C224 C223 C222 109.8(4) . . ? 
C224 C223 Ti2 74.0(2) . . ? 
C222 C223 Ti2 71.5(2) . . ? 
C223 C224 C225 107.0(4) . . ? 
C223 C224 Ti2 73.5(2) . . ? 
C225 C224 Ti2 72.0(2) . . ? 
C221 C225 C224 106.1(4) . . ? 
C221 C225 Ti2 73.0(2) . . ? 
C224 C225 Ti2 73.7(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    0.436 
_refine_diff_density_min   -0.363 
_refine_diff_density_rms    0.072 
