# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Takeshi Takeda'
_publ_contact_author_email       TAKEDA-T@CC.TUAT.AC.JP

_publ_section_title              
;
Formation of Titanacyclobutenes with a Spiro-bonded
Cyclopropane
;
loop_
_publ_author_name
'Takeshi Takeda'
'Takehiro Nagasawa'
'Keiichi Noguchi'
'Tomohiro Shono'
'Akira Tsubouchi'

# Attachment 'CIF_File.txt'

data_I
_database_code_depnum_ccdc_archive 'CCDC 678446'
_chemical_name_systematic        
;
1',1'-bis(eta5-cyclopentadienyl)-2',3'-diphenylspiro[bicyclo[4.1.0]
heptane-7,4'-(1'-titanacyclobut-2'-ene)]
;
_chemical_name_common            
;
1',1'-bis(eta5-cyclopentadienyl)-2',3'-
diphenylspiro(bicyclo(4.1.0) heptane-7,4'-(1'-titanacyclobut-2'-ene))
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H30 Ti'
_chemical_formula_sum            'C31 H30 Ti'
_chemical_formula_weight         450.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   8.34339(15)
_cell_length_b                   15.5514(3)
_cell_length_c                   17.7460(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7360(10)
_cell_angle_gamma                90.00
_cell_volume                     2262.26(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    98
_cell_measurement_reflns_used    21527
_cell_measurement_theta_min      3.8
_cell_measurement_theta_max      68.2

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    3.308
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  0.848

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      98
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotaing anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            30475
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.81
_diffrn_reflns_theta_max         68.23
_reflns_number_total             4083
_reflns_number_gt                3172
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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^)+(0.0853P)^2^+0.4659P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4083
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1786
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.001
_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 0.49059(7) 0.17279(3) 0.78116(3) 0.0317(2) Uani 1 1 d . . .
C1 C 0.4746(4) 0.22742(18) 0.88959(18) 0.0325(7) Uani 1 1 d . . .
C2 C 0.6031(4) 0.28997(18) 0.86875(18) 0.0309(7) Uani 1 1 d . . .
C3 C 0.6432(4) 0.28108(18) 0.79956(17) 0.0331(7) Uani 1 1 d . . .
C4 C 0.3539(4) 0.26523(19) 0.93567(18) 0.0353(7) Uani 1 1 d . . .
H4 H 0.3735 0.3272 0.9494 0.042 Uiso 1 1 calc R . .
C5 C 0.4872(4) 0.2059(2) 0.97379(18) 0.0344(7) Uani 1 1 d . . .
H5 H 0.5789 0.2353 1.0086 0.041 Uiso 1 1 calc R . .
C6 C 0.4431(4) 0.1183(2) 1.00162(19) 0.0385(8) Uani 1 1 d . . .
H6A H 0.4542 0.1200 1.0581 0.046 Uiso 1 1 calc R . .
H6B H 0.5216 0.0753 0.9891 0.046 Uiso 1 1 calc R . .
C7 C 0.2700(4) 0.0892(2) 0.9666(2) 0.0415(8) Uani 1 1 d . . .
H7A H 0.2640 0.0751 0.9117 0.050 Uiso 1 1 calc R . .
H7B H 0.2422 0.0369 0.9931 0.050 Uiso 1 1 calc R . .
C8 C 0.1492(4) 0.1601(2) 0.9742(2) 0.0428(8) Uani 1 1 d . . .
H8A H 0.1621 0.1775 1.0286 0.051 Uiso 1 1 calc R . .
H8B H 0.0367 0.1382 0.9576 0.051 Uiso 1 1 calc R . .
C9 C 0.1754(4) 0.2380(2) 0.9255(2) 0.0420(8) Uani 1 1 d . . .
H9A H 0.1347 0.2244 0.8708 0.050 Uiso 1 1 calc R . .
H9B H 0.1106 0.2868 0.9394 0.050 Uiso 1 1 calc R . .
C10 C 0.6800(4) 0.3519(2) 0.92964(18) 0.0337(7) Uani 1 1 d . . .
C11 C 0.6225(4) 0.4355(2) 0.93278(18) 0.0388(8) Uani 1 1 d . . .
H11 H 0.5290 0.4534 0.8971 0.047 Uiso 1 1 calc R . .
C12 C 0.6999(5) 0.4930(2) 0.9872(2) 0.0513(10) Uani 1 1 d . . .
H12 H 0.6609 0.5504 0.9877 0.062 Uiso 1 1 calc R . .
C13 C 0.8325(5) 0.4676(3) 1.0403(2) 0.0618(12) Uani 1 1 d . . .
H13 H 0.8860 0.5075 1.0771 0.074 Uiso 1 1 calc R . .
C14 C 0.8881(5) 0.3843(3) 1.0402(2) 0.0559(11) Uani 1 1 d . . .
H14 H 0.9779 0.3662 1.0780 0.067 Uiso 1 1 calc R . .
C15 C 0.8130(4) 0.3269(2) 0.9850(2) 0.0413(8) Uani 1 1 d . . .
H15 H 0.8528 0.2697 0.9849 0.050 Uiso 1 1 calc R . .
C16 C 0.7568(4) 0.32969(18) 0.76140(18) 0.0314(7) Uani 1 1 d . . .
C17 C 0.7611(4) 0.3115(2) 0.6841(2) 0.0416(8) Uani 1 1 d . . .
H17 H 0.6934 0.2670 0.6589 0.050 Uiso 1 1 calc R . .
C18 C 0.8607(4) 0.3564(2) 0.6435(2) 0.0464(9) Uani 1 1 d . . .
H18 H 0.8594 0.3426 0.5912 0.056 Uiso 1 1 calc R . .
C19 C 0.9617(4) 0.4209(2) 0.67820(19) 0.0397(8) Uani 1 1 d . . .
H19 H 1.0290 0.4523 0.6503 0.048 Uiso 1 1 calc R . .
C20 C 0.9627(4) 0.4389(2) 0.7545(2) 0.0401(8) Uani 1 1 d . . .
H20 H 1.0332 0.4824 0.7793 0.048 Uiso 1 1 calc R . .
C21 C 0.8625(4) 0.39454(19) 0.79578(19) 0.0373(7) Uani 1 1 d . . .
H21 H 0.8658 0.4085 0.8482 0.045 Uiso 1 1 calc R . .
C22 C 0.7573(4) 0.1124(2) 0.7934(2) 0.0418(8) Uani 1 1 d . . .
H22 H 0.8475 0.1487 0.7904 0.050 Uiso 1 1 calc R . .
C23 C 0.7002(4) 0.0905(2) 0.86056(19) 0.0402(8) Uani 1 1 d . . .
H23 H 0.7446 0.1098 0.9109 0.048 Uiso 1 1 calc R . .
C24 C 0.5661(4) 0.03501(19) 0.84027(19) 0.0391(8) Uani 1 1 d . . .
H24 H 0.5034 0.0106 0.8744 0.047 Uiso 1 1 calc R . .
C25 C 0.5411(4) 0.0220(2) 0.7605(2) 0.0413(8) Uani 1 1 d . . .
H25 H 0.4598 -0.0137 0.7316 0.050 Uiso 1 1 calc R . .
C26 C 0.6567(4) 0.0708(2) 0.7311(2) 0.0427(8) Uani 1 1 d . . .
H26 H 0.6659 0.0751 0.6786 0.051 Uiso 1 1 calc R . .
C27 C 0.2487(4) 0.2563(2) 0.74400(19) 0.0408(8) Uani 1 1 d . . .
H27 H 0.2171 0.2965 0.7788 0.049 Uiso 1 1 calc R . .
C28 C 0.2022(4) 0.1689(2) 0.7372(2) 0.0392(8) Uani 1 1 d . . .
H28 H 0.1355 0.1397 0.7670 0.047 Uiso 1 1 calc R . .
C29 C 0.2730(4) 0.1330(2) 0.67830(19) 0.0400(8) Uani 1 1 d . . .
H29 H 0.2603 0.0753 0.6605 0.048 Uiso 1 1 calc R . .
C30 C 0.3654(4) 0.1969(2) 0.6503(2) 0.0424(8) Uani 1 1 d . . .
H30 H 0.4278 0.1899 0.6110 0.051 Uiso 1 1 calc R . .
C31 C 0.3487(4) 0.2736(2) 0.69100(18) 0.0389(8) Uani 1 1 d . . .
H31 H 0.3972 0.3275 0.6836 0.047 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ti1 0.0348(4) 0.0279(3) 0.0318(4) -0.0007(2) 0.0049(3) -0.0004(2)
C1 0.0344(16) 0.0292(15) 0.0339(17) 0.0001(13) 0.0066(13) -0.0024(12)
C2 0.0337(16) 0.0244(15) 0.0350(18) -0.0012(13) 0.0075(13) -0.0002(12)
C3 0.0391(17) 0.0283(15) 0.0313(17) 0.0000(13) 0.0053(13) -0.0001(13)
C4 0.0391(17) 0.0307(16) 0.0372(18) -0.0031(14) 0.0103(14) 0.0001(13)
C5 0.0377(17) 0.0332(16) 0.0317(17) -0.0009(14) 0.0047(13) -0.0030(13)
C6 0.0438(19) 0.0347(17) 0.0367(18) 0.0028(14) 0.0065(15) -0.0029(14)
C7 0.0449(19) 0.0344(17) 0.046(2) 0.0005(15) 0.0104(16) -0.0081(14)
C8 0.0401(19) 0.0463(19) 0.043(2) -0.0015(16) 0.0113(16) -0.0050(15)
C9 0.0398(19) 0.0418(19) 0.046(2) 0.0015(16) 0.0112(15) 0.0037(15)
C10 0.0405(18) 0.0316(16) 0.0294(17) 0.0006(14) 0.0074(14) -0.0050(13)
C11 0.053(2) 0.0350(17) 0.0319(18) 0.0000(14) 0.0176(15) -0.0015(15)
C12 0.072(3) 0.0406(19) 0.050(2) -0.0190(18) 0.034(2) -0.0173(18)
C13 0.072(3) 0.075(3) 0.043(2) -0.022(2) 0.021(2) -0.040(2)
C14 0.049(2) 0.083(3) 0.035(2) 0.002(2) 0.0049(17) -0.022(2)
C15 0.0402(19) 0.044(2) 0.039(2) 0.0057(15) 0.0047(15) -0.0035(14)
C16 0.0367(17) 0.0283(16) 0.0304(17) 0.0005(12) 0.0092(14) -0.0001(12)
C17 0.0429(19) 0.0440(19) 0.037(2) -0.0024(15) 0.0054(15) -0.0099(15)
C18 0.055(2) 0.049(2) 0.037(2) 0.0002(16) 0.0117(17) -0.0080(17)
C19 0.0424(19) 0.0381(18) 0.041(2) 0.0058(15) 0.0141(15) -0.0006(14)
C20 0.0396(18) 0.0350(17) 0.046(2) 0.0023(15) 0.0081(15) -0.0029(14)
C21 0.0441(18) 0.0333(16) 0.0356(18) -0.0005(14) 0.0101(14) -0.0013(14)
C22 0.0376(18) 0.0335(17) 0.056(2) -0.0035(16) 0.0128(16) 0.0040(14)
C23 0.0454(19) 0.0348(17) 0.0384(19) -0.0002(15) 0.0027(15) 0.0072(14)
C24 0.050(2) 0.0274(16) 0.040(2) 0.0019(14) 0.0082(15) 0.0047(14)
C25 0.0476(19) 0.0289(16) 0.045(2) -0.0035(15) 0.0029(16) 0.0016(14)
C26 0.048(2) 0.0369(18) 0.045(2) -0.0006(16) 0.0123(16) 0.0066(15)
C27 0.0413(19) 0.0433(18) 0.0358(19) -0.0002(15) 0.0022(15) 0.0071(15)
C28 0.0280(17) 0.0442(19) 0.041(2) 0.0057(15) -0.0040(14) -0.0022(13)
C29 0.0348(17) 0.0443(19) 0.0365(19) -0.0058(15) -0.0047(14) -0.0004(14)
C30 0.045(2) 0.0436(18) 0.0360(19) 0.0022(16) 0.0019(15) -0.0019(16)
C31 0.0412(18) 0.0395(18) 0.0337(18) 0.0080(15) 0.0009(14) 0.0018(14)

_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 C3 2.100(3) . ?
Ti1 C1 2.130(3) . ?
Ti1 C26 2.385(3) . ?
Ti1 C27 2.387(3) . ?
Ti1 C28 2.388(3) . ?
Ti1 C22 2.388(3) . ?
Ti1 C31 2.390(3) . ?
Ti1 C30 2.392(3) . ?
Ti1 C23 2.401(3) . ?
Ti1 C29 2.404(3) . ?
Ti1 C24 2.417(3) . ?
Ti1 C25 2.422(3) . ?
C1 C5 1.516(4) . ?
C1 C4 1.528(4) . ?
C1 C2 1.543(4) . ?
C2 C3 1.339(4) . ?
C2 C10 1.499(4) . ?
C3 C16 1.472(4) . ?
C4 C5 1.505(4) . ?
C4 C9 1.526(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.517(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.530(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.516(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.528(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.392(4) . ?
C10 C15 1.393(4) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.402(4) . ?
C16 C17 1.408(5) . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.405(5) . ?
C22 C26 1.415(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C31 1.395(4) . ?
C27 C28 1.413(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.405(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.415(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?

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
C3 Ti1 C1 71.22(12) . . ?
C3 Ti1 C26 102.32(12) . . ?
C1 Ti1 C26 137.79(12) . . ?
C3 Ti1 C27 93.66(12) . . ?
C1 Ti1 C27 80.82(12) . . ?
C26 Ti1 C27 141.18(12) . . ?
C3 Ti1 C28 128.04(11) . . ?
C1 Ti1 C28 94.36(12) . . ?
C26 Ti1 C28 118.80(12) . . ?
C27 Ti1 C28 34.41(11) . . ?
C3 Ti1 C22 76.89(11) . . ?
C1 Ti1 C22 106.79(12) . . ?
C26 Ti1 C22 34.48(11) . . ?
C27 Ti1 C22 164.74(13) . . ?
C28 Ti1 C22 152.26(11) . . ?
C3 Ti1 C31 77.78(12) . . ?
C1 Ti1 C31 103.67(11) . . ?
C26 Ti1 C31 115.88(12) . . ?
C27 Ti1 C31 33.96(11) . . ?
C28 Ti1 C31 56.99(11) . . ?
C22 Ti1 C31 130.97(12) . . ?
C3 Ti1 C30 99.65(12) . . ?
C1 Ti1 C30 136.46(12) . . ?
C26 Ti1 C30 85.49(12) . . ?
C27 Ti1 C30 56.82(12) . . ?
C28 Ti1 C30 57.04(13) . . ?
C22 Ti1 C30 112.40(12) . . ?
C31 Ti1 C30 34.42(11) . . ?
C3 Ti1 C23 88.96(11) . . ?
C1 Ti1 C23 81.02(11) . . ?
C26 Ti1 C23 56.89(12) . . ?
C27 Ti1 C23 159.73(12) . . ?
C28 Ti1 C23 139.25(12) . . ?
C22 Ti1 C23 34.13(11) . . ?
C31 Ti1 C23 163.38(12) . . ?
C30 Ti1 C23 142.37(12) . . ?
C3 Ti1 C29 132.46(12) . . ?
C1 Ti1 C29 128.54(12) . . ?
C26 Ti1 C29 87.42(12) . . ?
C27 Ti1 C29 56.64(12) . . ?
C28 Ti1 C29 34.19(11) . . ?
C22 Ti1 C29 121.82(12) . . ?
C31 Ti1 C29 56.70(11) . . ?
C30 Ti1 C29 34.06(11) . . ?
C23 Ti1 C29 132.30(11) . . ?
C3 Ti1 C24 122.82(12) . . ?
C1 Ti1 C24 90.96(11) . . ?
C26 Ti1 C24 56.60(12) . . ?
C27 Ti1 C24 137.79(12) . . ?
C28 Ti1 C24 106.52(11) . . ?
C22 Ti1 C24 56.55(12) . . ?
C31 Ti1 C24 158.21(12) . . ?
C30 Ti1 C24 126.28(12) . . ?
C23 Ti1 C24 33.93(11) . . ?
C29 Ti1 C24 101.55(12) . . ?
C3 Ti1 C25 133.02(12) . . ?
C1 Ti1 C25 124.37(12) . . ?
C26 Ti1 C25 33.92(11) . . ?
C27 Ti1 C25 130.30(12) . . ?
C28 Ti1 C25 96.84(11) . . ?
C22 Ti1 C25 56.47(11) . . ?
C31 Ti1 C25 127.75(12) . . ?
C30 Ti1 C25 93.54(12) . . ?
C23 Ti1 C25 56.25(11) . . ?
C29 Ti1 C25 76.35(12) . . ?
C24 Ti1 C25 33.78(11) . . ?
C5 C1 C4 59.3(2) . . ?
C5 C1 C2 116.9(2) . . ?
C4 C1 C2 116.2(2) . . ?
C5 C1 Ti1 142.9(2) . . ?
C4 C1 Ti1 142.7(2) . . ?
C2 C1 Ti1 82.62(18) . . ?
C3 C2 C10 125.5(3) . . ?
C3 C2 C1 117.3(3) . . ?
C10 C2 C1 117.1(3) . . ?
C3 C2 Ti1 58.42(17) . . ?
C10 C2 Ti1 172.2(2) . . ?
C1 C2 Ti1 59.00(15) . . ?
C2 C3 C16 131.4(3) . . ?
C2 C3 Ti1 88.7(2) . . ?
C16 C3 Ti1 139.8(2) . . ?
C5 C4 C9 120.4(3) . . ?
C5 C4 C1 59.95(19) . . ?
C9 C4 C1 123.8(3) . . ?
C5 C4 H4 114.1 . . ?
C9 C4 H4 114.1 . . ?
C1 C4 H4 114.1 . . ?
C4 C5 C1 60.8(2) . . ?
C4 C5 C6 119.5(3) . . ?
C1 C5 C6 122.9(3) . . ?
C4 C5 H5 114.4 . . ?
C1 C5 H5 114.4 . . ?
C6 C5 H5 114.4 . . ?
C5 C6 C7 113.6(3) . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 110.0(3) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C9 111.0(3) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C4 C9 C8 113.1(3) . . ?
C4 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C4 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C15 117.8(3) . . ?
C11 C10 C2 121.7(3) . . ?
C15 C10 C2 120.5(3) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C21 C16 C17 116.1(3) . . ?
C21 C16 C3 125.2(3) . . ?
C17 C16 C3 118.7(3) . . ?
C18 C17 C16 122.2(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C23 C22 C26 107.9(3) . . ?
C23 C22 Ti1 73.45(18) . . ?
C26 C22 Ti1 72.64(19) . . ?
C23 C22 H22 126.1 . . ?
C26 C22 H22 126.1 . . ?
Ti1 C22 H22 119.7 . . ?
C22 C23 C24 108.1(3) . . ?
C22 C23 Ti1 72.42(18) . . ?
C24 C23 Ti1 73.66(18) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
Ti1 C23 H23 119.8 . . ?
C25 C24 C23 107.9(3) . . ?
C25 C24 Ti1 73.31(18) . . ?
C23 C24 Ti1 72.41(18) . . ?
C25 C24 H24 126.0 . . ?
C23 C24 H24 126.0 . . ?
Ti1 C24 H24 120.1 . . ?
C26 C25 C24 108.3(3) . . ?
C26 C25 Ti1 71.58(18) . . ?
C24 C25 Ti1 72.91(18) . . ?
C26 C25 H25 125.8 . . ?
C24 C25 H25 125.8 . . ?
Ti1 C25 H25 121.4 . . ?
C25 C26 C22 107.8(3) . . ?
C25 C26 Ti1 74.49(19) . . ?
C22 C26 Ti1 72.87(19) . . ?
C25 C26 H26 126.1 . . ?
C22 C26 H26 126.1 . . ?
Ti1 C26 H26 118.5 . . ?
C31 C27 C28 108.6(3) . . ?
C31 C27 Ti1 73.15(18) . . ?
C28 C27 Ti1 72.82(18) . . ?
C31 C27 H27 125.7 . . ?
C28 C27 H27 125.7 . . ?
Ti1 C27 H27 120.1 . . ?
C29 C28 C27 107.3(3) . . ?
C29 C28 Ti1 73.51(18) . . ?
C27 C28 Ti1 72.76(18) . . ?
C29 C28 H28 126.3 . . ?
C27 C28 H28 126.3 . . ?
Ti1 C28 H28 119.3 . . ?
C30 C29 C28 108.4(3) . . ?
C30 C29 Ti1 72.53(18) . . ?
C28 C29 Ti1 72.29(18) . . ?
C30 C29 H29 125.8 . . ?
C28 C29 H29 125.8 . . ?
Ti1 C29 H29 121.1 . . ?
C29 C30 C31 107.7(3) . . ?
C29 C30 Ti1 73.41(18) . . ?
C31 C30 Ti1 72.71(19) . . ?
C29 C30 H30 126.2 . . ?
C31 C30 H30 126.2 . . ?
Ti1 C30 H30 119.6 . . ?
C27 C31 C30 108.0(3) . . ?
C27 C31 Ti1 72.90(18) . . ?
C30 C31 Ti1 72.87(19) . . ?
C27 C31 H31 126.0 . . ?
C30 C31 H31 126.0 . . ?
Ti1 C31 H31 120.1 . . ?

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
C3 Ti1 C1 C5 -128.1(4) . . . . ?
C26 Ti1 C1 C5 -40.3(4) . . . . ?
C27 Ti1 C1 C5 134.9(4) . . . . ?
C28 Ti1 C1 C5 103.1(4) . . . . ?
C22 Ti1 C1 C5 -58.7(4) . . . . ?
C31 Ti1 C1 C5 160.2(3) . . . . ?
C30 Ti1 C1 C5 147.7(3) . . . . ?
C23 Ti1 C1 C5 -36.1(4) . . . . ?
C29 Ti1 C1 C5 102.1(4) . . . . ?
C24 Ti1 C1 C5 -3.5(4) . . . . ?
C25 Ti1 C1 C5 1.8(4) . . . . ?
C3 Ti1 C1 C4 122.1(4) . . . . ?
C26 Ti1 C1 C4 -150.1(3) . . . . ?
C27 Ti1 C1 C4 25.1(3) . . . . ?
C28 Ti1 C1 C4 -6.7(4) . . . . ?
C22 Ti1 C1 C4 -168.5(3) . . . . ?
C31 Ti1 C1 C4 50.4(4) . . . . ?
C30 Ti1 C1 C4 37.9(4) . . . . ?
C23 Ti1 C1 C4 -145.9(4) . . . . ?
C29 Ti1 C1 C4 -7.7(4) . . . . ?
C24 Ti1 C1 C4 -113.3(4) . . . . ?
C25 Ti1 C1 C4 -108.0(3) . . . . ?
C3 Ti1 C1 C2 -2.32(16) . . . . ?
C26 Ti1 C1 C2 85.4(2) . . . . ?
C27 Ti1 C1 C2 -99.40(17) . . . . ?
C28 Ti1 C1 C2 -131.14(16) . . . . ?
C22 Ti1 C1 C2 67.02(18) . . . . ?
C31 Ti1 C1 C2 -74.09(17) . . . . ?
C30 Ti1 C1 C2 -86.5(2) . . . . ?
C23 Ti1 C1 C2 89.64(16) . . . . ?
C29 Ti1 C1 C2 -132.17(17) . . . . ?
C24 Ti1 C1 C2 122.21(17) . . . . ?
C25 Ti1 C1 C2 127.50(17) . . . . ?
C5 C1 C2 C3 150.6(3) . . . . ?
C4 C1 C2 C3 -142.3(3) . . . . ?
Ti1 C1 C2 C3 3.9(3) . . . . ?
C5 C1 C2 C10 -25.6(4) . . . . ?
C4 C1 C2 C10 41.5(4) . . . . ?
Ti1 C1 C2 C10 -172.3(2) . . . . ?
C5 C1 C2 Ti1 146.7(3) . . . . ?
C4 C1 C2 Ti1 -146.1(3) . . . . ?
C1 Ti1 C2 C3 -175.9(3) . . . . ?
C26 Ti1 C2 C3 57.2(2) . . . . ?
C27 Ti1 C2 C3 -99.0(2) . . . . ?
C28 Ti1 C2 C3 -117.8(2) . . . . ?
C22 Ti1 C2 C3 65.9(2) . . . . ?
C31 Ti1 C2 C3 -65.1(2) . . . . ?
C30 Ti1 C2 C3 -50.9(2) . . . . ?
C23 Ti1 C2 C3 99.4(2) . . . . ?
C29 Ti1 C2 C3 -88.4(3) . . . . ?
C24 Ti1 C2 C3 119.8(2) . . . . ?
C25 Ti1 C2 C3 97.8(2) . . . . ?
C3 Ti1 C2 C1 175.9(3) . . . . ?
C26 Ti1 C2 C1 -126.84(17) . . . . ?
C27 Ti1 C2 C1 76.97(17) . . . . ?
C28 Ti1 C2 C1 58.11(19) . . . . ?
C22 Ti1 C2 C1 -118.19(17) . . . . ?
C31 Ti1 C2 C1 110.83(17) . . . . ?
C30 Ti1 C2 C1 125.07(18) . . . . ?
C23 Ti1 C2 C1 -84.68(17) . . . . ?
C29 Ti1 C2 C1 87.5(2) . . . . ?
C24 Ti1 C2 C1 -64.29(18) . . . . ?
C25 Ti1 C2 C1 -86.2(2) . . . . ?
C10 C2 C3 C16 -5.3(5) . . . . ?
C1 C2 C3 C16 178.8(3) . . . . ?
Ti1 C2 C3 C16 -177.3(4) . . . . ?
C10 C2 C3 Ti1 172.0(3) . . . . ?
C1 C2 C3 Ti1 -3.9(3) . . . . ?
C1 Ti1 C3 C2 2.65(18) . . . . ?
C26 Ti1 C3 C2 -133.94(19) . . . . ?
C27 Ti1 C3 C2 81.7(2) . . . . ?
C28 Ti1 C3 C2 83.2(2) . . . . ?
C22 Ti1 C3 C2 -110.5(2) . . . . ?
C31 Ti1 C3 C2 111.9(2) . . . . ?
C30 Ti1 C3 C2 138.61(19) . . . . ?
C23 Ti1 C3 C2 -78.2(2) . . . . ?
C29 Ti1 C3 C2 128.2(2) . . . . ?
C24 Ti1 C3 C2 -75.9(2) . . . . ?
C25 Ti1 C3 C2 -117.2(2) . . . . ?
C1 Ti1 C3 C16 179.5(4) . . . . ?
C26 Ti1 C3 C16 42.9(3) . . . . ?
C27 Ti1 C3 C16 -101.5(3) . . . . ?
C28 Ti1 C3 C16 -100.0(3) . . . . ?
C22 Ti1 C3 C16 66.4(3) . . . . ?
C31 Ti1 C3 C16 -71.3(3) . . . . ?
C30 Ti1 C3 C16 -44.5(3) . . . . ?
C23 Ti1 C3 C16 98.6(3) . . . . ?
C29 Ti1 C3 C16 -55.0(4) . . . . ?
C24 Ti1 C3 C16 100.9(3) . . . . ?
C25 Ti1 C3 C16 59.6(4) . . . . ?
C2 C1 C4 C5 -107.0(3) . . . . ?
Ti1 C1 C4 C5 138.7(4) . . . . ?
C5 C1 C4 C9 -108.4(3) . . . . ?
C2 C1 C4 C9 144.5(3) . . . . ?
Ti1 C1 C4 C9 30.3(5) . . . . ?
C9 C4 C5 C1 113.9(3) . . . . ?
C9 C4 C5 C6 0.4(4) . . . . ?
C1 C4 C5 C6 -113.4(3) . . . . ?
C2 C1 C5 C4 106.0(3) . . . . ?
Ti1 C1 C5 C4 -138.5(4) . . . . ?
C4 C1 C5 C6 108.1(3) . . . . ?
C2 C1 C5 C6 -145.9(3) . . . . ?
Ti1 C1 C5 C6 -30.3(5) . . . . ?
C4 C5 C6 C7 17.3(4) . . . . ?
C1 C5 C6 C7 -55.1(4) . . . . ?
C5 C6 C7 C8 -49.9(4) . . . . ?
C6 C7 C8 C9 66.4(4) . . . . ?
C5 C4 C9 C8 14.6(4) . . . . ?
C1 C4 C9 C8 86.8(4) . . . . ?
C7 C8 C9 C4 -47.6(4) . . . . ?
C3 C2 C10 C11 88.0(4) . . . . ?
C1 C2 C10 C11 -96.1(3) . . . . ?
C3 C2 C10 C15 -91.7(4) . . . . ?
C1 C2 C10 C15 84.2(4) . . . . ?
C15 C10 C11 C12 2.8(5) . . . . ?
C2 C10 C11 C12 -176.9(3) . . . . ?
C10 C11 C12 C13 -1.7(5) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 C15 2.0(6) . . . . ?
C13 C14 C15 C10 -0.7(6) . . . . ?
C11 C10 C15 C14 -1.6(5) . . . . ?
C2 C10 C15 C14 178.1(3) . . . . ?
C2 C3 C16 C21 6.4(5) . . . . ?
Ti1 C3 C16 C21 -169.4(3) . . . . ?
C2 C3 C16 C17 -173.0(3) . . . . ?
Ti1 C3 C16 C17 11.2(5) . . . . ?
C21 C16 C17 C18 -1.6(5) . . . . ?
C3 C16 C17 C18 177.9(3) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C21 -1.2(5) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
C17 C16 C21 C20 1.2(5) . . . . ?
C3 C16 C21 C20 -178.2(3) . . . . ?
C3 Ti1 C22 C23 108.1(2) . . . . ?
C1 Ti1 C22 C23 42.6(2) . . . . ?
C26 Ti1 C22 C23 -115.4(3) . . . . ?
C27 Ti1 C22 C23 160.9(4) . . . . ?
C28 Ti1 C22 C23 -95.5(3) . . . . ?
C31 Ti1 C22 C23 168.73(18) . . . . ?
C30 Ti1 C22 C23 -156.74(19) . . . . ?
C29 Ti1 C22 C23 -119.8(2) . . . . ?
C24 Ti1 C22 C23 -37.09(19) . . . . ?
C25 Ti1 C22 C23 -77.9(2) . . . . ?
C3 Ti1 C22 C26 -136.6(2) . . . . ?
C1 Ti1 C22 C26 158.0(2) . . . . ?
C27 Ti1 C22 C26 -83.8(5) . . . . ?
C28 Ti1 C22 C26 19.9(4) . . . . ?
C31 Ti1 C22 C26 -75.9(2) . . . . ?
C30 Ti1 C22 C26 -41.4(2) . . . . ?
C23 Ti1 C22 C26 115.4(3) . . . . ?
C29 Ti1 C22 C26 -4.4(3) . . . . ?
C24 Ti1 C22 C26 78.3(2) . . . . ?
C25 Ti1 C22 C26 37.49(19) . . . . ?
C26 C22 C23 C24 0.5(4) . . . . ?
Ti1 C22 C23 C24 65.5(2) . . . . ?
C26 C22 C23 Ti1 -65.0(2) . . . . ?
C3 Ti1 C23 C22 -67.8(2) . . . . ?
C1 Ti1 C23 C22 -139.0(2) . . . . ?
C26 Ti1 C23 C22 37.65(19) . . . . ?
C27 Ti1 C23 C22 -165.6(3) . . . . ?
C28 Ti1 C23 C22 134.8(2) . . . . ?
C31 Ti1 C23 C22 -31.1(5) . . . . ?
C30 Ti1 C23 C22 36.7(3) . . . . ?
C29 Ti1 C23 C22 85.9(2) . . . . ?
C24 Ti1 C23 C22 115.7(3) . . . . ?
C25 Ti1 C23 C22 78.6(2) . . . . ?
C3 Ti1 C23 C24 176.5(2) . . . . ?
C1 Ti1 C23 C24 105.4(2) . . . . ?
C26 Ti1 C23 C24 -78.0(2) . . . . ?
C27 Ti1 C23 C24 78.8(4) . . . . ?
C28 Ti1 C23 C24 19.1(3) . . . . ?
C22 Ti1 C23 C24 -115.7(3) . . . . ?
C31 Ti1 C23 C24 -146.7(4) . . . . ?
C30 Ti1 C23 C24 -78.9(3) . . . . ?
C29 Ti1 C23 C24 -29.8(3) . . . . ?
C25 Ti1 C23 C24 -37.1(2) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
Ti1 C23 C24 C25 65.2(2) . . . . ?
C22 C23 C24 Ti1 -64.7(2) . . . . ?
C3 Ti1 C24 C25 -119.7(2) . . . . ?
C1 Ti1 C24 C25 172.1(2) . . . . ?
C26 Ti1 C24 C25 -36.7(2) . . . . ?
C27 Ti1 C24 C25 94.8(3) . . . . ?
C28 Ti1 C24 C25 77.3(2) . . . . ?
C22 Ti1 C24 C25 -78.3(2) . . . . ?
C31 Ti1 C24 C25 39.4(4) . . . . ?
C30 Ti1 C24 C25 16.4(3) . . . . ?
C23 Ti1 C24 C25 -115.6(3) . . . . ?
C29 Ti1 C24 C25 42.4(2) . . . . ?
C3 Ti1 C24 C23 -4.1(3) . . . . ?
C1 Ti1 C24 C23 -72.3(2) . . . . ?
C26 Ti1 C24 C23 78.9(2) . . . . ?
C27 Ti1 C24 C23 -149.6(2) . . . . ?
C28 Ti1 C24 C23 -167.1(2) . . . . ?
C22 Ti1 C24 C23 37.31(19) . . . . ?
C31 Ti1 C24 C23 155.0(3) . . . . ?
C30 Ti1 C24 C23 132.0(2) . . . . ?
C29 Ti1 C24 C23 158.0(2) . . . . ?
C25 Ti1 C24 C23 115.6(3) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
Ti1 C24 C25 C26 63.3(2) . . . . ?
C23 C24 C25 Ti1 -64.6(2) . . . . ?
C3 Ti1 C25 C26 -30.2(3) . . . . ?
C1 Ti1 C25 C26 -126.2(2) . . . . ?
C27 Ti1 C25 C26 124.7(2) . . . . ?
C28 Ti1 C25 C26 133.7(2) . . . . ?
C22 Ti1 C25 C26 -38.1(2) . . . . ?
C31 Ti1 C25 C26 80.7(2) . . . . ?
C30 Ti1 C25 C26 76.5(2) . . . . ?
C23 Ti1 C25 C26 -79.4(2) . . . . ?
C29 Ti1 C25 C26 106.1(2) . . . . ?
C24 Ti1 C25 C26 -116.7(3) . . . . ?
C3 Ti1 C25 C24 86.5(2) . . . . ?
C1 Ti1 C25 C24 -9.6(3) . . . . ?
C26 Ti1 C25 C24 116.7(3) . . . . ?
C27 Ti1 C25 C24 -118.6(2) . . . . ?
C28 Ti1 C25 C24 -109.6(2) . . . . ?
C22 Ti1 C25 C24 78.5(2) . . . . ?
C31 Ti1 C25 C24 -162.7(2) . . . . ?
C30 Ti1 C25 C24 -166.8(2) . . . . ?
C23 Ti1 C25 C24 37.3(2) . . . . ?
C29 Ti1 C25 C24 -137.2(2) . . . . ?
C24 C25 C26 C22 1.7(4) . . . . ?
Ti1 C25 C26 C22 65.8(2) . . . . ?
C24 C25 C26 Ti1 -64.1(2) . . . . ?
C23 C22 C26 C25 -1.4(4) . . . . ?
Ti1 C22 C26 C25 -66.9(2) . . . . ?
C23 C22 C26 Ti1 65.5(2) . . . . ?
C3 Ti1 C26 C25 157.9(2) . . . . ?
C1 Ti1 C26 C25 82.3(3) . . . . ?
C27 Ti1 C26 C25 -90.0(3) . . . . ?
C28 Ti1 C26 C25 -55.0(2) . . . . ?
C22 Ti1 C26 C25 114.6(3) . . . . ?
C31 Ti1 C26 C25 -119.9(2) . . . . ?
C30 Ti1 C26 C25 -103.2(2) . . . . ?
C23 Ti1 C26 C25 77.4(2) . . . . ?
C29 Ti1 C26 C25 -69.1(2) . . . . ?
C24 Ti1 C26 C25 36.52(19) . . . . ?
C3 Ti1 C26 C22 43.3(2) . . . . ?
C1 Ti1 C26 C22 -32.3(3) . . . . ?
C27 Ti1 C26 C22 155.3(2) . . . . ?
C28 Ti1 C26 C22 -169.60(19) . . . . ?
C31 Ti1 C26 C22 125.5(2) . . . . ?
C30 Ti1 C26 C22 142.2(2) . . . . ?
C23 Ti1 C26 C22 -37.25(19) . . . . ?
C29 Ti1 C26 C22 176.3(2) . . . . ?
C24 Ti1 C26 C22 -78.1(2) . . . . ?
C25 Ti1 C26 C22 -114.6(3) . . . . ?
C3 Ti1 C27 C31 61.7(2) . . . . ?
C1 Ti1 C27 C31 132.0(2) . . . . ?
C26 Ti1 C27 C31 -53.2(3) . . . . ?
C28 Ti1 C27 C31 -116.2(3) . . . . ?
C22 Ti1 C27 C31 10.6(5) . . . . ?
C30 Ti1 C27 C31 -37.49(19) . . . . ?
C23 Ti1 C27 C31 158.6(3) . . . . ?
C29 Ti1 C27 C31 -78.5(2) . . . . ?
C24 Ti1 C27 C31 -146.8(2) . . . . ?
C25 Ti1 C27 C31 -100.3(2) . . . . ?
C3 Ti1 C27 C28 177.9(2) . . . . ?
C1 Ti1 C27 C28 -111.8(2) . . . . ?
C26 Ti1 C27 C28 63.0(3) . . . . ?
C22 Ti1 C27 C28 126.9(4) . . . . ?
C31 Ti1 C27 C28 116.2(3) . . . . ?
C30 Ti1 C27 C28 78.7(2) . . . . ?
C23 Ti1 C27 C28 -85.2(4) . . . . ?
C29 Ti1 C27 C28 37.7(2) . . . . ?
C24 Ti1 C27 C28 -30.6(3) . . . . ?
C25 Ti1 C27 C28 16.0(3) . . . . ?
C31 C27 C28 C29 -1.0(3) . . . . ?
Ti1 C27 C28 C29 -65.9(2) . . . . ?
C31 C27 C28 Ti1 64.9(2) . . . . ?
C3 Ti1 C28 C29 111.9(2) . . . . ?
C1 Ti1 C28 C29 -178.6(2) . . . . ?
C26 Ti1 C28 C29 -25.8(2) . . . . ?
C27 Ti1 C28 C29 114.7(3) . . . . ?
C22 Ti1 C28 C29 -38.4(4) . . . . ?
C31 Ti1 C28 C29 77.9(2) . . . . ?
C30 Ti1 C28 C29 36.64(19) . . . . ?
C23 Ti1 C28 C29 -97.3(2) . . . . ?
C24 Ti1 C28 C29 -86.3(2) . . . . ?
C25 Ti1 C28 C29 -53.2(2) . . . . ?
C3 Ti1 C28 C27 -2.7(3) . . . . ?
C1 Ti1 C28 C27 66.8(2) . . . . ?
C26 Ti1 C28 C27 -140.4(2) . . . . ?
C22 Ti1 C28 C27 -153.1(3) . . . . ?
C31 Ti1 C28 C27 -36.70(19) . . . . ?
C30 Ti1 C28 C27 -78.0(2) . . . . ?
C23 Ti1 C28 C27 148.1(2) . . . . ?
C29 Ti1 C28 C27 -114.7(3) . . . . ?
C24 Ti1 C28 C27 159.1(2) . . . . ?
C25 Ti1 C28 C27 -167.8(2) . . . . ?
C27 C28 C29 C30 1.4(3) . . . . ?
Ti1 C28 C29 C30 -64.0(2) . . . . ?
C27 C28 C29 Ti1 65.4(2) . . . . ?
C3 Ti1 C29 C30 18.6(3) . . . . ?
C1 Ti1 C29 C30 118.5(2) . . . . ?
C26 Ti1 C29 C30 -85.8(2) . . . . ?
C27 Ti1 C29 C30 78.7(2) . . . . ?
C28 Ti1 C29 C30 116.6(3) . . . . ?
C22 Ti1 C29 C30 -83.3(2) . . . . ?
C31 Ti1 C29 C30 37.8(2) . . . . ?
C23 Ti1 C29 C30 -124.5(2) . . . . ?
C24 Ti1 C29 C30 -140.9(2) . . . . ?
C25 Ti1 C29 C30 -118.2(2) . . . . ?
C3 Ti1 C29 C28 -98.0(2) . . . . ?
C1 Ti1 C29 C28 1.8(3) . . . . ?
C26 Ti1 C29 C28 157.6(2) . . . . ?
C27 Ti1 C29 C28 -37.95(19) . . . . ?
C22 Ti1 C29 C28 160.09(19) . . . . ?
C31 Ti1 C29 C28 -78.9(2) . . . . ?
C30 Ti1 C29 C28 -116.6(3) . . . . ?
C23 Ti1 C29 C28 118.9(2) . . . . ?
C24 Ti1 C29 C28 102.5(2) . . . . ?
C25 Ti1 C29 C28 125.1(2) . . . . ?
C28 C29 C30 C31 -1.3(4) . . . . ?
Ti1 C29 C30 C31 -65.1(2) . . . . ?
C28 C29 C30 Ti1 63.8(2) . . . . ?
C3 Ti1 C30 C29 -166.2(2) . . . . ?
C1 Ti1 C30 C29 -93.3(2) . . . . ?
C26 Ti1 C30 C29 92.1(2) . . . . ?
C27 Ti1 C30 C29 -78.1(2) . . . . ?
C28 Ti1 C30 C29 -36.78(19) . . . . ?
C22 Ti1 C30 C29 114.1(2) . . . . ?
C31 Ti1 C30 C29 -115.1(3) . . . . ?
C23 Ti1 C30 C29 92.8(3) . . . . ?
C24 Ti1 C30 C29 50.0(3) . . . . ?
C25 Ti1 C30 C29 59.1(2) . . . . ?
C3 Ti1 C30 C31 -51.1(2) . . . . ?
C1 Ti1 C30 C31 21.8(3) . . . . ?
C26 Ti1 C30 C31 -152.8(2) . . . . ?
C27 Ti1 C30 C31 36.98(19) . . . . ?
C28 Ti1 C30 C31 78.3(2) . . . . ?
C22 Ti1 C30 C31 -130.8(2) . . . . ?
C23 Ti1 C30 C31 -152.1(2) . . . . ?
C29 Ti1 C30 C31 115.1(3) . . . . ?
C24 Ti1 C30 C31 165.13(19) . . . . ?
C25 Ti1 C30 C31 174.2(2) . . . . ?
C28 C27 C31 C30 0.2(4) . . . . ?
Ti1 C27 C31 C30 64.9(2) . . . . ?
C28 C27 C31 Ti1 -64.7(2) . . . . ?
C29 C30 C31 C27 0.7(4) . . . . ?
Ti1 C30 C31 C27 -64.9(2) . . . . ?
C29 C30 C31 Ti1 65.6(2) . . . . ?
C3 Ti1 C31 C27 -116.0(2) . . . . ?
C1 Ti1 C31 C27 -49.1(2) . . . . ?
C26 Ti1 C31 C27 146.1(2) . . . . ?
C28 Ti1 C31 C27 37.21(19) . . . . ?
C22 Ti1 C31 C27 -176.31(19) . . . . ?
C30 Ti1 C31 C27 115.7(3) . . . . ?
C23 Ti1 C31 C27 -153.8(4) . . . . ?
C29 Ti1 C31 C27 78.3(2) . . . . ?
C24 Ti1 C31 C27 81.8(4) . . . . ?
C25 Ti1 C31 C27 108.3(2) . . . . ?
C3 Ti1 C31 C30 128.3(2) . . . . ?
C1 Ti1 C31 C30 -164.8(2) . . . . ?
C26 Ti1 C31 C30 30.4(2) . . . . ?
C27 Ti1 C31 C30 -115.7(3) . . . . ?
C28 Ti1 C31 C30 -78.5(2) . . . . ?
C22 Ti1 C31 C30 68.0(3) . . . . ?
C23 Ti1 C31 C30 90.6(4) . . . . ?
C29 Ti1 C31 C30 -37.4(2) . . . . ?
C24 Ti1 C31 C30 -33.9(4) . . . . ?
C25 Ti1 C31 C30 -7.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.075