data_5000373
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C72 H48 O12 Ti2'
_chemical_formula_weight          1200.90
_chemical_melting_point           ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             7963
_diffrn_reflns_av_R_equivalents   0.1206
_diffrn_reflns_av_sigmaI/netI     0.1975
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.53
_diffrn_reflns_theta_max          22.50
_reflns_number_total              3865
_reflns_number_observed           1689
_reflns_observed_criterion        >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
; calc
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l]
 where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3865
_refine_ls_number_parameters      501
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1818
_refine_ls_R_factor_obs           0.0645
_refine_ls_wR_factor_all          0.1447
_refine_ls_wR_factor_obs          0.1030
_refine_ls_goodness_of_fit_all    0.947
_refine_ls_goodness_of_fit_obs    1.126
_refine_ls_restrained_S_all       0.947
_refine_ls_restrained_S_obs       1.126
_refine_ls_shift/esd_max          -0.022
_refine_ls_shift/esd_mean         0.001
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 0.01567(8) 0.28088(8) 0.07140(9) 0.0430(5) Uani 1 d . .
C2 C -0.1512(5) 0.3839(5) -0.2179(5) 0.057(3) Uani 1 d . .
C3 C -0.1983(6) 0.4053(6) -0.3097(6) 0.068(3) Uani 1 d . .
C4 C -0.2195(5) 0.4773(5) -0.3352(6) 0.067(3) Uani 1 d . .
C5 C -0.1947(5) 0.5321(5) -0.2698(5) 0.060(3) Uani 1 d . .
C6 C -0.1486(5) 0.5107(5) -0.1763(5) 0.046(2) Uani 1 d . .
C7 C -0.1271(4) 0.4374(4) -0.1511(5) 0.034(2) Uani 1 d . .
C8 C -0.0757(4) 0.4124(4) -0.0537(5) 0.035(2) Uani 1 d . .
O9 O -0.0472(3) 0.3457(3) -0.0391(3) 0.0431(14) Uani 1 d . .
C10 C -0.0611(5) 0.4585(4) 0.0167(5) 0.036(2) Uani 1 d . .
C11 C -0.0165(4) 0.4342(4) 0.1079(5) 0.034(2) Uani 1 d . .
O12 O 0.0207(3) 0.3719(3) 0.1375(3) 0.0430(14) Uani 1 d . .
C13 C -0.0089(4) 0.4803(4) 0.1801(4) 0.034(2) Uani 1 d . .
C14 C -0.0104(5) 0.5584(4) 0.1787(5) 0.048(2) Uani 1 d . .
C15 C 0.0000 0.5974(7) 0.2500 0.048(3) Uani 1 d S .
C16 C 0.0000 0.4421(6) 0.2500 0.034(3) Uani 1 d S .
C17 C 0.0118(7) 0.0719(5) -0.0833(7) 0.063(3) Uani 1 d . .
C18 C 0.0190(11) 0.0174(7) -0.1294(9) 0.083(4) Uani 1 d . .
C19 C -0.0351(9) -0.0354(6) -0.1766(8) 0.080(4) Uani 1 d . .
C20 C -0.0968(10) -0.0345(6) -0.1824(8) 0.075(4) Uani 1 d . .
C21 C -0.1041(7) 0.0214(6) -0.1375(7) 0.068(3) Uani 1 d . .
C22 C -0.0490(6) 0.0756(4) -0.0869(5) 0.046(2) Uani 1 d . .
C23 C -0.0557(5) 0.1376(4) -0.0378(5) 0.043(2) Uani 1 d . .
O24 O -0.0057(3) 0.1897(3) -0.0028(3) 0.0442(14) Uani 1 d . .
C25 C -0.1109(5) 0.1357(5) -0.0274(5) 0.046(2) Uani 1 d . .
C26 C -0.1143(4) 0.1886(4) 0.0250(5) 0.038(2) Uani 1 d . .
O27 O -0.0715(3) 0.2457(2) 0.0616(3) 0.0399(14) Uani 1 d . .
C28 C -0.1648(5) 0.1757(4) 0.0478(5) 0.038(2) Uani 1 d . .
C29 C -0.2353(5) 0.1418(5) -0.0111(6) 0.049(2) Uani 1 d . .
C30 C 0.2811(6) 0.1333(5) 0.4889(7) 0.058(3) Uani 1 d . .
C31 C 0.2556(6) 0.1607(5) 0.4040(6) 0.050(3) Uani 1 d . .
C32 C 0.1873(5) 0.1966(4) 0.3450(5) 0.040(2) Uani 1 d . .
C33 C -0.1414(5) 0.2044(4) 0.1319(5) 0.037(2) Uani 1 d . .
C34 C 0.1571(5) 0.2292(4) 0.2529(5) 0.038(2) Uani 1 d . .
O35 O 0.0850(3) 0.2303(3) 0.1929(3) 0.0401(13) Uani 1 d . .
C36 C 0.2048(6) 0.2550(4) 0.2375(6) 0.046(2) Uani 1 d . .
C37 C 0.1798(5) 0.2883(4) 0.1560(6) 0.048(2) Uani 1 d . .
O38 O 0.1098(3) 0.3023(3) 0.0905(3) 0.0476(15) Uani 1 d . .
C39 C 0.2323(6) 0.3125(6) 0.1394(7) 0.074(3) Uani 1 d . .
C40 C 0.3091(7) 0.3171(6) 0.2065(9) 0.074(4) Uani 1 d . .
C41 C 0.3576(8) 0.3375(8) 0.1894(9) 0.108(5) Uani 1 d . .
C42 C 0.3232(19) 0.3800(23) 0.1031(18) 0.131(12) Uani 0.593(14) d P 1
H42 H 0.3538(19) 0.3988(23) 0.0907(18) 0.157 Uiso 0.593(14) calc PR 1
C43 C 0.2478(16) 0.3914(13) 0.0425(17) 0.114(9) Uani 0.593(14) d P 1
H43 H 0.2271(16) 0.4202(13) -0.0099(17) 0.136 Uiso 0.593(14) calc PR 1
C44 C 0.1999(11) 0.3606(12) 0.0574(12) 0.087(7) Uani 0.593(14) d P 1
H44 H 0.1482(11) 0.3702(12) 0.0161(12) 0.104 Uiso 0.593(14) calc PR 1
C42A C 0.3367(22) 0.3128(20) 0.1070(28) 0.089(12) Uani 0.407(14) d P 2
H42A H 0.3727(22) 0.3043(20) 0.0999(28) 0.106 Uiso 0.407(14) calc PR 2
C43A C 0.2572(15) 0.3005(13) 0.0320(16) 0.059(8) Uani 0.407(14) d P 2
H43A H 0.2399(15) 0.3004(13) -0.0280(16) 0.071 Uiso 0.407(14) calc PR 2
C44A C 0.2062(11) 0.2889(13) 0.0465(12) 0.044(7) Uani 0.407(14) d P 2
H44A H 0.1587(11) 0.2679(13) 0.0019(12) 0.053 Uiso 0.407(14) calc PR 2
H2 H -0.1327(42) 0.3289(43) -0.1957(50) 0.081(28) Uiso 1 d . .
H3 H -0.2151(36) 0.3664(36) -0.3526(44) 0.052(23) Uiso 1 d . .
H4 H -0.2570(43) 0.4864(41) -0.4027(53) 0.084(28) Uiso 1 d . .
H5 H -0.2027(50) 0.5857(48) -0.2801(58) 0.116(38) Uiso 1 d . .
H6 H -0.1397(30) 0.5521(30) -0.1345(37) 0.026(18) Uiso 1 d . .
H10 H -0.0936(32) 0.5071(32) -0.0042(37) 0.031(19) Uiso 1 d . .
H14 H -0.0170(29) 0.5843(28) 0.1307(36) 0.017(17) Uiso 1 d . .
H15 H 0.0000 0.6545(54) 0.2500 0.056(32) Uiso 1 d S .
H16 H 0.0000 0.3877(53) 0.2500 0.061(35) Uiso 1 d S .
H17 H 0.0511(31) 0.1036(30) -0.0513(37) 0.012(19) Uiso 1 d . .
H18 H 0.0621(53) 0.0117(60) -0.1042(69) 0.096(54) Uiso 1 d . .
H19 H -0.0268(43) -0.0712(40) -0.2011(49) 0.057(29) Uiso 1 d . .
H20 H -0.1400(51) -0.0511(51) -0.2175(62) 0.085(47) Uiso 1 d . .
H21 H -0.1480(37) 0.0265(38) -0.1475(46) 0.037(28) Uiso 1 d . .
H25 H -0.1438(36) 0.0955(35) -0.0445(42) 0.038(23) Uiso 1 d . .
H29 H -0.2506(44) 0.1226(45) -0.0662(54) 0.089(33) Uiso 1 d . .
H30 H 0.3260(42) 0.1090(42) 0.5293(50) 0.072(31) Uiso 1 d . .
H31 H 0.2855(38) 0.1585(39) 0.3930(46) 0.042(27) Uiso 1 d . .
H33 H -0.0863(41) 0.2287(38) 0.1789(47) 0.074(26) Uiso 1 d . .
H36 H 0.2553(35) 0.2487(34) 0.2776(42) 0.038(26) Uiso 1 d . .
H40 H 0.3164(65) 0.3179(62) 0.2505(70) 0.136(57) Uiso 1 d . .
H41 H 0.4282(62) 0.3291(56) 0.2484(70) 0.165(46) Uiso 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
Ti1 0.0638(11) 0.0345(8) 0.0356(8) 0.0006(7) 0.0340(8) 0.0020(9)
C2 0.070(7) 0.052(6) 0.031(5) -0.005(5) 0.024(5) -0.010(5)
C3 0.101(9) 0.059(7) 0.035(6) -0.022(5) 0.040(6) -0.010(6)
C4 0.085(8) 0.061(7) 0.017(5) -0.004(5) 0.015(5) 0.014(6)
C5 0.080(7) 0.043(6) 0.034(6) 0.006(5) 0.025(5) 0.011(5)
C6 0.063(6) 0.044(6) 0.036(5) -0.003(4) 0.034(5) 0.002(5)
C7 0.040(5) 0.027(4) 0.031(5) -0.004(4) 0.020(4) -0.008(4)
C8 0.034(5) 0.046(5) 0.027(5) -0.001(4) 0.019(4) -0.005(4)
O9 0.067(4) 0.036(3) 0.037(3) 0.007(3) 0.038(3) 0.012(3)
C10 0.055(6) 0.031(5) 0.024(5) 0.002(4) 0.026(5) -0.002(4)
C11 0.037(5) 0.035(5) 0.031(5) -0.003(4) 0.022(4) -0.011(4)
O12 0.065(4) 0.031(3) 0.033(3) 0.001(2) 0.031(3) 0.002(3)
C13 0.046(6) 0.025(5) 0.031(4) -0.001(4) 0.026(4) -0.003(4)
C14 0.078(7) 0.042(5) 0.032(5) 0.000(4) 0.038(5) -0.012(5)
C15 0.069(10) 0.030(7) 0.043(8) 0.000 0.034(7) 0.000
C16 0.047(8) 0.025(7) 0.033(7) 0.000 0.027(6) 0.000
C17 0.092(10) 0.053(7) 0.066(7) -0.019(6) 0.061(7) -0.008(7)
C18 0.108(14) 0.065(9) 0.079(9) 0.004(7) 0.061(10) 0.023(9)
C19 0.131(13) 0.050(8) 0.080(9) -0.004(7) 0.076(9) 0.009(9)
C20 0.104(13) 0.057(7) 0.061(8) -0.014(6) 0.051(9) -0.001(8)
C21 0.089(10) 0.052(7) 0.058(7) -0.018(5) 0.045(7) -0.008(7)
C22 0.073(7) 0.031(5) 0.040(5) -0.001(4) 0.039(6) 0.001(5)
C23 0.062(6) 0.037(5) 0.031(5) 0.003(4) 0.030(5) -0.001(5)
O24 0.069(4) 0.035(3) 0.034(3) -0.004(2) 0.035(3) -0.003(3)
C25 0.053(7) 0.044(6) 0.030(5) -0.008(4) 0.022(5) -0.014(5)
C26 0.055(6) 0.033(5) 0.023(4) 0.000(4) 0.023(4) -0.001(4)
O27 0.058(4) 0.031(3) 0.030(3) -0.004(2) 0.028(3) -0.003(3)
C28 0.054(6) 0.029(4) 0.036(5) 0.006(4) 0.031(5) 0.006(4)
C29 0.060(7) 0.051(6) 0.039(6) -0.003(5) 0.033(6) -0.015(5)
C30 0.061(8) 0.059(7) 0.051(7) 0.006(5) 0.034(6) 0.025(6)
C31 0.057(7) 0.050(6) 0.050(6) -0.009(5) 0.038(6) 0.007(5)
C32 0.044(6) 0.039(5) 0.039(5) -0.004(4) 0.028(5) 0.004(4)
C33 0.046(6) 0.034(5) 0.032(5) 0.003(4) 0.025(5) 0.002(4)
C34 0.057(6) 0.027(4) 0.042(5) -0.009(4) 0.037(5) -0.004(5)
O35 0.050(4) 0.037(3) 0.038(3) -0.002(3) 0.030(3) -0.001(3)
C36 0.058(7) 0.046(5) 0.045(6) 0.001(4) 0.038(6) 0.003(5)
C37 0.064(7) 0.048(5) 0.051(6) -0.005(5) 0.045(6) -0.001(5)
O38 0.061(4) 0.047(4) 0.046(3) 0.004(3) 0.039(3) 0.002(3)
C39 0.064(8) 0.110(9) 0.056(7) -0.006(6) 0.042(7) -0.015(7)
C40 0.085(10) 0.091(8) 0.068(8) -0.035(6) 0.060(9) -0.030(7)
C41 0.101(11) 0.176(13) 0.084(9) -0.044(10) 0.076(10) -0.042(10)
C42 0.115(23) 0.212(38) 0.090(20) -0.024(22) 0.077(19) -0.073(27)
C43 0.157(25) 0.129(22) 0.134(22) 0.003(16) 0.130(22) -0.038(20)
C44 0.114(16) 0.093(18) 0.091(14) 0.021(12) 0.083(13) 0.008(13)
C42A 0.099(32) 0.074(22) 0.133(32) 0.051(23) 0.093(29) 0.032(22)
C43A 0.074(20) 0.085(21) 0.049(15) 0.020(13) 0.053(16) -0.007(15)
C44A 0.058(15) 0.052(16) 0.032(12) 0.006(11) 0.033(12) -0.018(13)
_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 O9 1.978(5) . ?
Ti1 O24 1.983(5) . ?
Ti1 O35 1.985(5) . ?
Ti1 O38 1.985(5) . ?
Ti1 O27 1.986(5) . ?
Ti1 O12 1.996(5) . ?
C2 C7 1.381(9) . ?
C2 C3 1.388(10) . ?
C2 H2 1.04(7) . ?
C3 C4 1.341(11) . ?
C3 H3 0.94(6) . ?
C4 C5 1.376(11) . ?
C4 H4 1.00(7) . ?
C5 C6 1.414(10) . ?
C5 H5 0.96(8) . ?
C6 C7 1.362(9) . ?
C6 H6 1.00(5) . ?
C7 C8 1.485(9) . ?
C8 O9 1.292(8) . ?
C8 C10 1.406(9) . ?
C10 C11 1.397(9) . ?
C10 H10 1.04(6) . ?
C11 O12 1.285(7) . ?
C11 C13 1.500(9) . ?
C13 C16 1.378(8) . ?
C13 C14 1.384(9) . ?
C14 C15 1.391(9) . ?
C14 H14 0.94(5) . ?
C15 C14 1.391(9) 2 ?
C15 H15 1.01(9) . ?
C16 C13 1.378(8) 2 ?
C16 H16 0.96(9) . ?
C17 C22 1.354(11) . ?
C17 C18 1.379(14) . ?
C17 H17 0.89(5) . ?
C18 C19 1.34(2) . ?
C18 H18 0.78(9) . ?
C19 C20 1.35(2) . ?
C19 H19 0.87(7) . ?
C20 C21 1.384(14) . ?
C20 H20 0.82(8) . ?
C21 C22 1.375(11) . ?
C21 H21 0.90(6) . ?
C22 C23 1.506(10) . ?
C23 O24 1.280(8) . ?
C23 C25 1.398(10) . ?
C25 C26 1.400(10) . ?
C25 H25 0.93(6) . ?
C26 O27 1.266(7) . ?
C26 C28 1.485(10) . ?
C28 C29 1.386(10) . ?
C28 C33 1.407(9) . ?
C29 C30 1.363(11) 2 ?
C29 H29 0.93(8) . ?
C30 C29 1.364(11) 2 ?
C30 C31 1.396(11) . ?
C30 H30 0.91(7) . ?
C31 C32 1.370(10) . ?
C31 H31 0.83(6) . ?
C32 C33 1.379(9) 2 ?
C32 C34 1.516(9) . ?
C33 C32 1.379(9) 2 ?
C33 H33 1.07(7) . ?
C34 O35 1.276(8) . ?
C34 C36 1.375(10) . ?
C36 C37 1.385(10) . ?
C36 H36 0.90(6) . ?
C37 O38 1.279(8) . ?
C37 C39 1.486(11) . ?
C39 C40 1.367(13) . ?
C39 C44 1.49(2) . ?
C39 C44A 1.51(2) . ?
C40 C41 1.389(14) . ?
C40 H40 0.73(10) . ?
C41 C42A 1.37(4) . ?
C41 C42 1.48(3) . ?
C41 H41 1.26(10) . ?
C42 C43 1.35(3) . ?
C42 H42 0.93 . ?
C43 C44 1.40(2) . ?
C43 H43 0.93 . ?
C44 H44 0.93 . ?
C42A C43A 1.44(4) . ?
C42A H42A 0.93 . ?
C43A C44A 1.37(3) . ?
C43A H43A 0.93 . ?
C44A H44A 0.93 . ?
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
O9 Ti1 O24 92.4(2) . . ?
O9 Ti1 O35 171.4(2) . . ?
O24 Ti1 O35 95.9(2) . . ?
O9 Ti1 O38 93.3(2) . . ?
O24 Ti1 O38 92.0(2) . . ?
O35 Ti1 O38 84.2(2) . . ?
O9 Ti1 O27 94.0(2) . . ?
O24 Ti1 O27 84.1(2) . . ?
O35 Ti1 O27 89.1(2) . . ?
O38 Ti1 O27 171.8(2) . . ?
O9 Ti1 O12 84.5(2) . . ?
O24 Ti1 O12 171.3(2) . . ?
O35 Ti1 O12 87.6(2) . . ?
O38 Ti1 O12 96.2(2) . . ?
O27 Ti1 O12 88.0(2) . . ?
C7 C2 C3 119.4(9) . . ?
C7 C2 H2 117.0(42) . . ?
C3 C2 H2 123.5(42) . . ?
C4 C3 C2 121.6(9) . . ?
C4 C3 H3 122.3(41) . . ?
C2 C3 H3 116.1(41) . . ?
C3 C4 C5 120.1(8) . . ?
C3 C4 H4 115.7(44) . . ?
C5 C4 H4 124.0(44) . . ?
C4 C5 C6 118.9(8) . . ?
C4 C5 H5 126.8(53) . . ?
C6 C5 H5 114.2(53) . . ?
C7 C6 C5 120.5(8) . . ?
C7 C6 H6 125.3(31) . . ?
C5 C6 H6 113.8(31) . . ?
C6 C7 C2 119.4(7) . . ?
C6 C7 C8 122.9(7) . . ?
C2 C7 C8 117.7(7) . . ?
O9 C8 C10 123.2(7) . . ?
O9 C8 C7 115.6(6) . . ?
C10 C8 C7 121.2(7) . . ?
C8 O9 Ti1 133.2(4) . . ?
C11 C10 C8 122.1(7) . . ?
C11 C10 H10 120.6(30) . . ?
C8 C10 H10 116.2(30) . . ?
O12 C11 C10 124.2(7) . . ?
O12 C11 C13 114.4(6) . . ?
C10 C11 C13 121.4(7) . . ?
C11 O12 Ti1 131.6(4) . . ?
C16 C13 C14 119.8(7) . . ?
C16 C13 C11 117.5(6) . . ?
C14 C13 C11 122.8(6) . . ?
C13 C14 C15 119.4(8) . . ?
C13 C14 H14 119.6(32) . . ?
C15 C14 H14 120.9(32) . . ?
C14 C15 C14 120.4(11) . 2 ?
C14 C15 H15 119.8(5) . . ?
C14 C15 H15 119.8(5) 2 . ?
C13 C16 C13 121.1(9) 2 . ?
C13 C16 H16 119.5(5) 2 . ?
C13 C16 H16 119.5(5) . . ?
C22 C17 C18 122.4(12) . . ?
C22 C17 H17 124.5(39) . . ?
C18 C17 H17 113.1(40) . . ?
C19 C18 C17 118.4(15) . . ?
C19 C18 H18 126.0(85) . . ?
C17 C18 H18 108.7(84) . . ?
C18 C19 C20 121.6(13) . . ?
C18 C19 H19 115.8(53) . . ?
C20 C19 H19 122.5(53) . . ?
C19 C20 C21 119.3(13) . . ?
C19 C20 H20 136.8(72) . . ?
C21 C20 H20 101.3(72) . . ?
C22 C21 C20 120.6(13) . . ?
C22 C21 H21 118.9(47) . . ?
C20 C21 H21 119.9(47) . . ?
C17 C22 C21 117.5(9) . . ?
C17 C22 C23 120.6(9) . . ?
C21 C22 C23 121.9(9) . . ?
O24 C23 C25 122.4(7) . . ?
O24 C23 C22 115.8(8) . . ?
C25 C23 C22 121.6(8) . . ?
C23 O24 Ti1 133.6(5) . . ?
C23 C25 C26 123.2(8) . . ?
C23 C25 H25 125.0(40) . . ?
C26 C25 H25 110.9(39) . . ?
O27 C26 C25 123.1(8) . . ?
O27 C26 C28 116.2(7) . . ?
C25 C26 C28 120.4(7) . . ?
C26 O27 Ti1 133.4(5) . . ?
C29 C28 C33 118.1(8) . . ?
C29 C28 C26 124.1(7) . . ?
C33 C28 C26 117.6(7) . . ?
C30 C29 C28 122.4(9) 2 . ?
C30 C29 H29 119.4(51) 2 . ?
C28 C29 H29 118.1(51) . . ?
C29 C30 C31 118.2(10) 2 . ?
C29 C30 H30 118.4(50) 2 . ?
C31 C30 H30 123.4(50) . . ?
C32 C31 C30 121.3(9) . . ?
C32 C31 H31 121.0(51) . . ?
C30 C31 H31 117.4(51) . . ?
C31 C32 C33 119.8(8) . 2 ?
C31 C32 C34 123.9(8) . . ?
C33 C32 C34 116.3(7) 2 . ?
C32 C33 C28 120.2(8) 2 . ?
C32 C33 H33 120.9(37) 2 . ?
C28 C33 H33 118.8(37) . . ?
O35 C34 C36 124.2(7) . . ?
O35 C34 C32 114.1(7) . . ?
C36 C34 C32 121.7(8) . . ?
C34 O35 Ti1 131.5(5) . . ?
C34 C36 C37 123.6(9) . . ?
C34 C36 H36 123.3(43) . . ?
C37 C36 H36 112.9(43) . . ?
O38 C37 C36 122.2(8) . . ?
O38 C37 C39 115.2(7) . . ?
C36 C37 C39 122.6(8) . . ?
C37 O38 Ti1 133.4(5) . . ?
C40 C39 C37 124.1(9) . . ?
C40 C39 C44 115.0(12) . . ?
C37 C39 C44 116.8(11) . . ?
C40 C39 C44A 114.5(12) . . ?
C37 C39 C44A 113.0(10) . . ?
C39 C40 C41 123.3(12) . . ?
C39 C40 H40 106.2(97) . . ?
C41 C40 H40 128.1(98) . . ?
C42A C41 C40 115.2(19) . . ?
C40 C41 C42 116.3(17) . . ?
C42A C41 H41 106.7(48) . . ?
C40 C41 H41 122.1(47) . . ?
C42 C41 H41 121.0(48) . . ?
C43 C42 C41 120.2(20) . . ?
C43 C42 H42 119.9(14) . . ?
C41 C42 H42 119.9(13) . . ?
C42 C43 C44 121.0(22) . . ?
C42 C43 H43 119.5(15) . . ?
C44 C43 H43 119.5(14) . . ?
C43 C44 C39 119.8(17) . . ?
C43 C44 H44 120.1(14) . . ?
C39 C44 H44 120.1(8) . . ?
C41 C42A C43A 118.0(25) . . ?
C41 C42A H42A 121.0(16) . . ?
C43A C42A H42A 121.0(17) . . ?
C44A C43A C42A 121.9(21) . . ?
C44A C43A H43A 119.0(12) . . ?
C42A C43A H43A 119.0(15) . . ?
C43A C44A C39 115.7(16) . . ?
C43A C44A H44A 122.1(13) . . ?
C39 C44A H44A 122.1(8) . . ?
_refine_diff_density_max    0.237
_refine_diff_density_min   -0.216
_refine_diff_density_rms    0.054