# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tmstime140hbutab
_database_code_depnum_ccdc_archive 'CCDC 1545964'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H49 Si2 Ti'
_chemical_formula_sum            'C28 H49 Si2 Ti'
_chemical_formula_weight         489.75

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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9701(6)
_cell_length_b                   14.6030(7)
_cell_length_c                   15.4311(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.825(2)
_cell_angle_gamma                90.00
_cell_volume                     2849.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    127
_cell_measurement_theta_min      1.8676
_cell_measurement_theta_max      21.1504

_exptl_crystal_description       fragment
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.787
_exptl_crystal_size_mid          0.656
_exptl_crystal_size_min          0.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7449
_exptl_absorpt_correction_T_max  0.8045
_exptl_absorpt_process_details   ?

_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_measurement_device_type  'Bruker Nonius with APEX II detector'
_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            20593
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.52
_reflns_number_total             6446
_reflns_number_gt                4710
_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)+(0.0555P)²+0.5259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6446
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.73261(3) 0.24011(2) 0.43157(2) 0.01932(11) Uani 1 1 d . . .
C1 C 0.58268(16) 0.15225(13) 0.44718(14) 0.0231(4) Uani 1 1 d . A .
Si1 Si 0.44804(4) 0.19469(4) 0.45513(4) 0.02670(15) Uani 1 1 d . . .
C2 C 0.4508(2) 0.31502(16) 0.49660(19) 0.0414(6) Uani 1 1 d . A .
H2A H 0.4726 0.3562 0.4538 0.062 Uiso 1 1 calc R . .
H2B H 0.5011 0.3197 0.5541 0.062 Uiso 1 1 calc R . .
H2C H 0.3801 0.3323 0.5037 0.062 Uiso 1 1 calc R . .
C3 C 0.3957(2) 0.11945(18) 0.5338(2) 0.0447(7) Uani 1 1 d . A .
H3A H 0.4375 0.1287 0.5943 0.067 Uiso 1 1 calc R . .
H3B H 0.4005 0.0552 0.5167 0.067 Uiso 1 1 calc R . .
H3C H 0.3217 0.1351 0.5315 0.067 Uiso 1 1 calc R . .
C4 C 0.34768(19) 0.1898(2) 0.34809(19) 0.0538(8) Uani 1 1 d . A .
H4A H 0.2791 0.2102 0.3577 0.081 Uiso 1 1 calc R . .
H4B H 0.3415 0.1267 0.3258 0.081 Uiso 1 1 calc R . .
H4C H 0.3696 0.2298 0.3045 0.081 Uiso 1 1 calc R . .
C5 C 0.66421(16) 0.13118(14) 0.52281(14) 0.0234(4) Uani 1 1 d . A .
C6 C 0.74826(16) 0.08600(14) 0.49476(15) 0.0259(5) Uani 1 1 d . A .
C7 C 0.71865(16) 0.07542(14) 0.40197(15) 0.0260(5) Uani 1 1 d . A .
C8 C 0.61670(16) 0.11486(14) 0.37149(14) 0.0246(4) Uani 1 1 d . A .
C9 C 0.54876(18) 0.09936(17) 0.28080(15) 0.0344(5) Uani 1 1 d . . .
H9A H 0.5931 0.0800 0.2403 0.052 Uiso 1 1 calc R A .
H9B H 0.5122 0.1563 0.2589 0.052 Uiso 1 1 calc R . .
H9C H 0.4966 0.0516 0.2838 0.052 Uiso 1 1 calc R . .
C10 C 0.7783(2) 0.01676(16) 0.34914(18) 0.0392(6) Uani 1 1 d . . .
H10A H 0.8527 0.0356 0.3618 0.059 Uiso 1 1 calc R A .
H10B H 0.7474 0.0242 0.2856 0.059 Uiso 1 1 calc R . .
H10C H 0.7735 -0.0476 0.3658 0.059 Uiso 1 1 calc R . .
C11 C 0.84421(18) 0.04496(16) 0.55464(17) 0.0382(6) Uani 1 1 d . . .
H11A H 0.8265 -0.0155 0.5746 0.057 Uiso 1 1 calc R A .
H11B H 0.8681 0.0848 0.6063 0.057 Uiso 1 1 calc R . .
H11C H 0.9007 0.0388 0.5221 0.057 Uiso 1 1 calc R . .
C12 C 0.65818(18) 0.13948(16) 0.61940(14) 0.0318(5) Uani 1 1 d . . .
H12A H 0.6353 0.0810 0.6399 0.048 Uiso 1 1 calc R A .
H12B H 0.6073 0.1874 0.6254 0.048 Uiso 1 1 calc R . .
H12C H 0.7280 0.1554 0.6554 0.048 Uiso 1 1 calc R . .
C13 C 0.84467(16) 0.29878(14) 0.34301(14) 0.0226(4) Uani 1 1 d . A .
Si2 Si 0.98408(5) 0.25900(4) 0.35171(4) 0.02663(15) Uani 1 1 d . . .
C14 C 1.0654(2) 0.35727(18) 0.32743(19) 0.0430(6) Uani 1 1 d . A .
H14A H 1.0778 0.4001 0.3776 0.065 Uiso 1 1 calc R . .
H14B H 1.0277 0.3888 0.2736 0.065 Uiso 1 1 calc R . .
H14C H 1.1333 0.3345 0.3183 0.065 Uiso 1 1 calc R . .
C15 C 0.9975(2) 0.16673(18) 0.27120(19) 0.0459(7) Uani 1 1 d . A .
H15A H 1.0724 0.1515 0.2776 0.069 Uiso 1 1 calc R . .
H15B H 0.9682 0.1880 0.2105 0.069 Uiso 1 1 calc R . .
H15C H 0.9589 0.1122 0.2833 0.069 Uiso 1 1 calc R . .
C16 C 1.0443(2) 0.2149(2) 0.46517(17) 0.0456(7) Uani 1 1 d . A .
H16A H 1.1177 0.1967 0.4678 0.068 Uiso 1 1 calc R . .
H16B H 1.0040 0.1618 0.4781 0.068 Uiso 1 1 calc R . .
H16C H 1.0428 0.2630 0.5091 0.068 Uiso 1 1 calc R . .
C17 C 0.81798(16) 0.37451(14) 0.39310(14) 0.0235(4) Uani 1 1 d . A .
C18 C 0.70841(16) 0.39202(14) 0.36682(14) 0.0248(5) Uani 1 1 d . A .
C19 C 0.66563(16) 0.33051(15) 0.29722(14) 0.0268(5) Uani 1 1 d . A .
C20 C 0.74840(17) 0.27436(15) 0.28142(14) 0.0255(5) Uani 1 1 d . A .
C21 C 0.73986(19) 0.21233(17) 0.20201(15) 0.0362(6) Uani 1 1 d . . .
H21A H 0.6653 0.1984 0.1770 0.054 Uiso 1 1 calc R A .
H21B H 0.7784 0.1553 0.2205 0.054 Uiso 1 1 calc R . .
H21C H 0.7703 0.2430 0.1570 0.054 Uiso 1 1 calc R . .
C22 C 0.55429(17) 0.33765(17) 0.24227(17) 0.0381(6) Uani 1 1 d . . .
H22A H 0.5042 0.3323 0.2811 0.057 Uiso 1 1 calc R A .
H22B H 0.5415 0.2883 0.1981 0.057 Uiso 1 1 calc R . .
H22C H 0.5448 0.3970 0.2118 0.057 Uiso 1 1 calc R . .
C23 C 0.65018(19) 0.47061(15) 0.39782(17) 0.0355(5) Uani 1 1 d . . .
H23A H 0.6731 0.5284 0.3758 0.053 Uiso 1 1 calc R A .
H23B H 0.6657 0.4716 0.4629 0.053 Uiso 1 1 calc R . .
H23C H 0.5740 0.4629 0.3748 0.053 Uiso 1 1 calc R . .
C24 C 0.89452(17) 0.43809(15) 0.45122(15) 0.0312(5) Uani 1 1 d . . .
H24A H 0.9133 0.4879 0.4150 0.047 Uiso 1 1 calc R A .
H24B H 0.9584 0.4042 0.4793 0.047 Uiso 1 1 calc R . .
H24C H 0.8617 0.4637 0.4973 0.047 Uiso 1 1 calc R . .
C25A C 0.8196(3) 0.2852(2) 0.5656(2) 0.0225(7) Uani 0.881(4) 1 d P A 1
H25A H 0.8396 0.2315 0.6050 0.027 Uiso 0.881(4) 1 calc PR A 1
H25B H 0.8849 0.3183 0.5612 0.027 Uiso 0.881(4) 1 calc PR A 1
C26A C 0.7474(3) 0.3472(2) 0.60250(17) 0.0265(6) Uani 0.881(4) 1 d P A 1
H26A H 0.6793 0.3231 0.6022 0.032 Uiso 0.881(4) 1 calc PR A 1
C27A C 0.7655(2) 0.43105(17) 0.63542(16) 0.0307(6) Uani 0.881(4) 1 d P A 1
H27A H 0.8340 0.4559 0.6386 0.037 Uiso 0.881(4) 1 calc PR A 1
C28A C 0.6881(2) 0.48971(19) 0.66791(19) 0.0400(8) Uani 0.881(4) 1 d P A 1
H28A H 0.6188 0.4598 0.6551 0.060 Uiso 0.881(4) 1 calc PR A 1
H28B H 0.6827 0.5492 0.6378 0.060 Uiso 0.881(4) 1 calc PR A 1
H28C H 0.7120 0.4988 0.7322 0.060 Uiso 0.881(4) 1 calc PR A 1
Cl1B Cl 0.8029(6) 0.3192(5) 0.5885(4) 0.032(3) Uani 0.119(4) 1 d P A 2


_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 C25A 2.225(4) . ?
Ti1 C13 2.366(2) . ?
Ti1 C1 2.3861(19) . ?
Ti1 C17 2.392(2) . ?
Ti1 C8 2.418(2) . ?
Ti1 C5 2.420(2) . ?
Ti1 C20 2.423(2) . ?
Ti1 C18 2.425(2) . ?
Ti1 C6 2.443(2) . ?
Ti1 C7 2.447(2) . ?
Ti1 C19 2.449(2) . ?
Ti1 Cl1B 2.656(6) . ?
C1 C5 1.424(3) . ?
C1 C8 1.444(3) . ?
C1 Si1 1.883(2) . ?
Si1 C4 1.864(3) . ?
Si1 C2 1.868(3) . ?
Si1 C3 1.873(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.421(3) . ?
C5 C12 1.515(3) . ?
C6 C7 1.406(3) . ?
C6 C11 1.500(3) . ?
C7 C8 1.423(3) . ?
C7 C10 1.509(3) . ?
C8 C9 1.496(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C17 1.435(3) . ?
C13 C20 1.436(3) . ?
C13 Si2 1.875(2) . ?
Si2 C16 1.867(3) . ?
Si2 C15 1.867(2) . ?
Si2 C14 1.867(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.412(3) . ?
C17 C24 1.502(3) . ?
C18 C19 1.416(3) . ?
C18 C23 1.509(3) . ?
C19 C20 1.414(3) . ?
C19 C22 1.507(3) . ?
C20 C21 1.508(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25A C26A 1.504(6) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.326(4) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.489(4) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?

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
C25A Ti1 C13 100.37(10) . . ?
C25A Ti1 C1 108.77(10) . . ?
C13 Ti1 C1 150.70(7) . . ?
C25A Ti1 C17 79.68(10) . . ?
C13 Ti1 C17 35.10(7) . . ?
C1 Ti1 C17 153.99(7) . . ?
C25A Ti1 C8 136.40(10) . . ?
C13 Ti1 C8 117.51(7) . . ?
C1 Ti1 C8 34.98(7) . . ?
C17 Ti1 C8 143.92(7) . . ?
C25A Ti1 C5 80.16(10) . . ?
C13 Ti1 C5 157.81(7) . . ?
C1 Ti1 C5 34.46(7) . . ?
C17 Ti1 C5 158.99(7) . . ?
C8 Ti1 C5 56.55(7) . . ?
C25A Ti1 C20 134.03(10) . . ?
C13 Ti1 C20 34.88(7) . . ?
C1 Ti1 C20 116.83(7) . . ?
C17 Ti1 C20 56.73(7) . . ?
C8 Ti1 C20 88.10(7) . . ?
C5 Ti1 C20 144.28(7) . . ?
C25A Ti1 C18 96.04(10) . . ?
C13 Ti1 C18 58.03(7) . . ?
C1 Ti1 C18 119.98(7) . . ?
C17 Ti1 C18 34.08(7) . . ?
C8 Ti1 C18 121.44(7) . . ?
C5 Ti1 C18 144.16(7) . . ?
C20 Ti1 C18 56.48(7) . . ?
C25A Ti1 C6 85.48(10) . . ?
C13 Ti1 C6 123.84(7) . . ?
C1 Ti1 C6 57.44(7) . . ?
C17 Ti1 C6 148.51(7) . . ?
C8 Ti1 C6 56.34(7) . . ?
C5 Ti1 C6 33.99(7) . . ?
C20 Ti1 C6 123.68(7) . . ?
C18 Ti1 C6 177.38(7) . . ?
C25A Ti1 C7 117.73(10) . . ?
C13 Ti1 C7 106.12(7) . . ?
C1 Ti1 C7 57.47(7) . . ?
C17 Ti1 C7 141.18(7) . . ?
C8 Ti1 C7 34.01(7) . . ?
C5 Ti1 C7 56.01(7) . . ?
C20 Ti1 C7 92.45(7) . . ?
C18 Ti1 C7 145.57(8) . . ?
C6 Ti1 C7 33.42(8) . . ?
C25A Ti1 C19 129.74(10) . . ?
C13 Ti1 C19 57.56(7) . . ?
C1 Ti1 C19 103.38(7) . . ?
C17 Ti1 C19 56.25(7) . . ?
C8 Ti1 C19 90.55(7) . . ?
C5 Ti1 C19 137.74(7) . . ?
C20 Ti1 C19 33.75(7) . . ?
C18 Ti1 C19 33.77(7) . . ?
C6 Ti1 C19 144.78(8) . . ?
C7 Ti1 C19 111.97(8) . . ?
C25A Ti1 Cl1B 12.22(17) . . ?
C13 Ti1 Cl1B 103.81(15) . . ?
C1 Ti1 Cl1B 105.34(15) . . ?
C17 Ti1 Cl1B 77.60(14) . . ?
C8 Ti1 Cl1B 137.50(15) . . ?
C5 Ti1 Cl1B 81.45(14) . . ?
C20 Ti1 Cl1B 134.23(14) . . ?
C18 Ti1 Cl1B 87.98(16) . . ?
C6 Ti1 Cl1B 93.17(15) . . ?
C7 Ti1 Cl1B 126.43(16) . . ?
C19 Ti1 Cl1B 121.55(16) . . ?
C5 C1 C8 106.06(18) . . ?
C5 C1 Si1 123.27(15) . . ?
C8 C1 Si1 129.16(16) . . ?
C5 C1 Ti1 74.06(11) . . ?
C8 C1 Ti1 73.71(11) . . ?
Si1 C1 Ti1 128.18(10) . . ?
C4 Si1 C2 107.25(13) . . ?
C4 Si1 C3 105.63(13) . . ?
C2 Si1 C3 108.18(12) . . ?
C4 Si1 C1 113.89(11) . . ?
C2 Si1 C1 112.62(10) . . ?
C3 Si1 C1 108.91(10) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 109.32(18) . . ?
C6 C5 C12 123.19(19) . . ?
C1 C5 C12 126.74(19) . . ?
C6 C5 Ti1 73.91(11) . . ?
C1 C5 Ti1 71.48(11) . . ?
C12 C5 Ti1 128.74(14) . . ?
C7 C6 C5 107.85(19) . . ?
C7 C6 C11 125.8(2) . . ?
C5 C6 C11 125.8(2) . . ?
C7 C6 Ti1 73.45(12) . . ?
C5 C6 Ti1 72.10(11) . . ?
C11 C6 Ti1 126.71(15) . . ?
C6 C7 C8 108.41(18) . . ?
C6 C7 C10 123.7(2) . . ?
C8 C7 C10 127.0(2) . . ?
C6 C7 Ti1 73.13(12) . . ?
C8 C7 Ti1 71.87(11) . . ?
C10 C7 Ti1 129.29(14) . . ?
C7 C8 C1 108.30(19) . . ?
C7 C8 C9 123.99(19) . . ?
C1 C8 C9 126.25(19) . . ?
C7 C8 Ti1 74.12(12) . . ?
C1 C8 Ti1 71.30(11) . . ?
C9 C8 Ti1 131.30(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C20 105.64(17) . . ?
C17 C13 Si2 122.97(15) . . ?
C20 C13 Si2 130.79(16) . . ?
C17 C13 Ti1 73.46(11) . . ?
C20 C13 Ti1 74.74(11) . . ?
Si2 C13 Ti1 123.55(10) . . ?
C16 Si2 C15 107.07(13) . . ?
C16 Si2 C14 108.44(13) . . ?
C15 Si2 C14 106.33(12) . . ?
C16 Si2 C13 111.73(10) . . ?
C15 Si2 C13 113.99(11) . . ?
C14 Si2 C13 109.02(11) . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C13 109.43(18) . . ?
C18 C17 C24 123.31(19) . . ?
C13 C17 C24 126.26(18) . . ?
C18 C17 Ti1 74.22(11) . . ?
C13 C17 Ti1 71.44(11) . . ?
C24 C17 Ti1 129.79(15) . . ?
C17 C18 C19 107.64(18) . . ?
C17 C18 C23 126.1(2) . . ?
C19 C18 C23 125.7(2) . . ?
C17 C18 Ti1 71.70(11) . . ?
C19 C18 Ti1 74.05(12) . . ?
C23 C18 Ti1 126.40(14) . . ?
C20 C19 C18 108.30(18) . . ?
C20 C19 C22 127.8(2) . . ?
C18 C19 C22 123.2(2) . . ?
C20 C19 Ti1 72.13(12) . . ?
C18 C19 Ti1 72.18(12) . . ?
C22 C19 Ti1 128.99(15) . . ?
C19 C20 C13 108.89(18) . . ?
C19 C20 C21 124.5(2) . . ?
C13 C20 C21 125.67(19) . . ?
C19 C20 Ti1 74.12(12) . . ?
C13 C20 Ti1 70.38(11) . . ?
C21 C20 Ti1 130.28(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26A C25A Ti1 107.4(2) . . ?
C26A C25A H25A 110.2 . . ?
Ti1 C25A H25A 110.2 . . ?
C26A C25A H25B 110.2 . . ?
Ti1 C25A H25B 110.2 . . ?
H25A C25A H25B 108.5 . . ?
C27A C26A C25A 128.9(3) . . ?
C27A C26A H26A 115.5 . . ?
C25A C26A H26A 115.5 . . ?
C26A C27A C28A 125.7(3) . . ?
C26A C27A H27A 117.1 . . ?
C28A C27A H27A 117.1 . . ?

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
C25A Ti1 C1 C5 -35.49(15) . . . . ?
C13 Ti1 C1 C5 138.34(15) . . . . ?
C17 Ti1 C1 C5 -140.87(16) . . . . ?
C8 Ti1 C1 C5 112.53(17) . . . . ?
C20 Ti1 C1 C5 150.58(12) . . . . ?
C18 Ti1 C1 C5 -144.43(12) . . . . ?
C6 Ti1 C1 C5 36.09(12) . . . . ?
C7 Ti1 C1 C5 75.98(13) . . . . ?
C19 Ti1 C1 C5 -176.29(12) . . . . ?
Cl1B Ti1 C1 C5 -47.8(2) . . . . ?
C25A Ti1 C1 C8 -148.02(15) . . . . ?
C13 Ti1 C1 C8 25.8(2) . . . . ?
C17 Ti1 C1 C8 106.60(18) . . . . ?
C5 Ti1 C1 C8 -112.53(17) . . . . ?
C20 Ti1 C1 C8 38.05(14) . . . . ?
C18 Ti1 C1 C8 103.04(13) . . . . ?
C6 Ti1 C1 C8 -76.44(13) . . . . ?
C7 Ti1 C1 C8 -36.55(12) . . . . ?
C19 Ti1 C1 C8 71.18(13) . . . . ?
Cl1B Ti1 C1 C8 -160.3(2) . . . . ?
C25A Ti1 C1 Si1 84.58(16) . . . . ?
C13 Ti1 C1 Si1 -101.58(17) . . . . ?
C17 Ti1 C1 Si1 -20.8(2) . . . . ?
C8 Ti1 C1 Si1 -127.4(2) . . . . ?
C5 Ti1 C1 Si1 120.08(19) . . . . ?
C20 Ti1 C1 Si1 -89.35(14) . . . . ?
C18 Ti1 C1 Si1 -24.35(16) . . . . ?
C6 Ti1 C1 Si1 156.17(16) . . . . ?
C7 Ti1 C1 Si1 -163.94(16) . . . . ?
C19 Ti1 C1 Si1 -56.22(14) . . . . ?
Cl1B Ti1 C1 Si1 72.3(2) . . . . ?
C5 C1 Si1 C4 -165.93(18) . . . . ?
C8 C1 Si1 C4 -1.9(2) . . . . ?
Ti1 C1 Si1 C4 98.44(16) . . . . ?
C5 C1 Si1 C2 71.7(2) . . . . ?
C8 C1 Si1 C2 -124.4(2) . . . . ?
Ti1 C1 Si1 C2 -23.96(17) . . . . ?
C5 C1 Si1 C3 -48.3(2) . . . . ?
C8 C1 Si1 C3 115.6(2) . . . . ?
Ti1 C1 Si1 C3 -143.96(13) . . . . ?
C8 C1 C5 C6 2.6(2) . . . . ?
Si1 C1 C5 C6 169.73(14) . . . . ?
Ti1 C1 C5 C6 -64.72(14) . . . . ?
C8 C1 C5 C12 -167.69(19) . . . . ?
Si1 C1 C5 C12 -0.6(3) . . . . ?
Ti1 C1 C5 C12 125.0(2) . . . . ?
C8 C1 C5 Ti1 67.31(13) . . . . ?
Si1 C1 C5 Ti1 -125.55(15) . . . . ?
C25A Ti1 C5 C6 -96.54(15) . . . . ?
C13 Ti1 C5 C6 -3.2(3) . . . . ?
C1 Ti1 C5 C6 117.37(17) . . . . ?
C17 Ti1 C5 C6 -113.1(2) . . . . ?
C8 Ti1 C5 C6 77.97(13) . . . . ?
C20 Ti1 C5 C6 68.70(18) . . . . ?
C18 Ti1 C5 C6 176.76(13) . . . . ?
C7 Ti1 C5 C6 36.80(12) . . . . ?
C19 Ti1 C5 C6 122.73(14) . . . . ?
Cl1B Ti1 C5 C6 -108.9(2) . . . . ?
C25A Ti1 C5 C1 146.09(15) . . . . ?
C13 Ti1 C5 C1 -120.55(19) . . . . ?
C17 Ti1 C5 C1 129.50(19) . . . . ?
C8 Ti1 C5 C1 -39.40(11) . . . . ?
C20 Ti1 C5 C1 -48.67(18) . . . . ?
C18 Ti1 C5 C1 59.39(17) . . . . ?
C6 Ti1 C5 C1 -117.37(17) . . . . ?
C7 Ti1 C5 C1 -80.57(13) . . . . ?
C19 Ti1 C5 C1 5.36(17) . . . . ?
Cl1B Ti1 C5 C1 133.8(2) . . . . ?
C25A Ti1 C5 C12 23.4(2) . . . . ?
C13 Ti1 C5 C12 116.8(2) . . . . ?
C1 Ti1 C5 C12 -122.7(2) . . . . ?
C17 Ti1 C5 C12 6.8(3) . . . . ?
C8 Ti1 C5 C12 -162.1(2) . . . . ?
C20 Ti1 C5 C12 -171.36(17) . . . . ?
C18 Ti1 C5 C12 -63.3(2) . . . . ?
C6 Ti1 C5 C12 119.9(2) . . . . ?
C7 Ti1 C5 C12 156.7(2) . . . . ?
C19 Ti1 C5 C12 -117.32(19) . . . . ?
Cl1B Ti1 C5 C12 11.1(2) . . . . ?
C1 C5 C6 C7 -2.1(2) . . . . ?
C12 C5 C6 C7 168.61(19) . . . . ?
Ti1 C5 C6 C7 -65.25(14) . . . . ?
C1 C5 C6 C11 -174.0(2) . . . . ?
C12 C5 C6 C11 -3.3(3) . . . . ?
Ti1 C5 C6 C11 122.8(2) . . . . ?
C1 C5 C6 Ti1 63.17(14) . . . . ?
C12 C5 C6 Ti1 -126.13(19) . . . . ?
C25A Ti1 C6 C7 -165.31(14) . . . . ?
C13 Ti1 C6 C7 -65.85(14) . . . . ?
C1 Ti1 C6 C7 79.00(13) . . . . ?
C17 Ti1 C6 C7 -103.55(17) . . . . ?
C8 Ti1 C6 C7 36.96(12) . . . . ?
C5 Ti1 C6 C7 115.60(18) . . . . ?
C20 Ti1 C6 C7 -23.58(15) . . . . ?
C19 Ti1 C6 C7 14.37(19) . . . . ?
Cl1B Ti1 C6 C7 -174.8(2) . . . . ?
C25A Ti1 C6 C5 79.09(15) . . . . ?
C13 Ti1 C6 C5 178.56(12) . . . . ?
C1 Ti1 C6 C5 -36.60(12) . . . . ?
C17 Ti1 C6 C5 140.85(14) . . . . ?
C8 Ti1 C6 C5 -78.64(13) . . . . ?
C20 Ti1 C6 C5 -139.18(12) . . . . ?
C7 Ti1 C6 C5 -115.60(18) . . . . ?
C19 Ti1 C6 C5 -101.23(16) . . . . ?
Cl1B Ti1 C6 C5 69.6(2) . . . . ?
C25A Ti1 C6 C11 -42.7(2) . . . . ?
C13 Ti1 C6 C11 56.8(2) . . . . ?
C1 Ti1 C6 C11 -158.3(2) . . . . ?
C17 Ti1 C6 C11 19.1(3) . . . . ?
C8 Ti1 C6 C11 159.6(2) . . . . ?
C5 Ti1 C6 C11 -121.7(3) . . . . ?
C20 Ti1 C6 C11 99.1(2) . . . . ?
C7 Ti1 C6 C11 122.7(2) . . . . ?
C19 Ti1 C6 C11 137.02(19) . . . . ?
Cl1B Ti1 C6 C11 -52.2(3) . . . . ?
C5 C6 C7 C8 0.7(2) . . . . ?
C11 C6 C7 C8 172.7(2) . . . . ?
Ti1 C6 C7 C8 -63.66(14) . . . . ?
C5 C6 C7 C10 -169.25(19) . . . . ?
C11 C6 C7 C10 2.7(3) . . . . ?
Ti1 C6 C7 C10 126.38(19) . . . . ?
C5 C6 C7 Ti1 64.36(14) . . . . ?
C11 C6 C7 Ti1 -123.7(2) . . . . ?
C25A Ti1 C7 C6 16.60(16) . . . . ?
C13 Ti1 C7 C6 127.92(12) . . . . ?
C1 Ti1 C7 C6 -78.90(13) . . . . ?
C17 Ti1 C7 C6 125.90(13) . . . . ?
C8 Ti1 C7 C6 -116.52(17) . . . . ?
C5 Ti1 C7 C6 -37.45(11) . . . . ?
C20 Ti1 C7 C6 160.54(12) . . . . ?
C18 Ti1 C7 C6 -175.67(12) . . . . ?
C19 Ti1 C7 C6 -171.12(12) . . . . ?
Cl1B Ti1 C7 C6 6.4(2) . . . . ?
C25A Ti1 C7 C8 133.12(15) . . . . ?
C13 Ti1 C7 C8 -115.56(13) . . . . ?
C1 Ti1 C7 C8 37.62(12) . . . . ?
C17 Ti1 C7 C8 -117.58(14) . . . . ?
C5 Ti1 C7 C8 79.08(13) . . . . ?
C20 Ti1 C7 C8 -82.94(13) . . . . ?
C18 Ti1 C7 C8 -59.15(18) . . . . ?
C6 Ti1 C7 C8 116.52(17) . . . . ?
C19 Ti1 C7 C8 -54.60(13) . . . . ?
Cl1B Ti1 C7 C8 123.0(2) . . . . ?
C25A Ti1 C7 C10 -103.5(2) . . . . ?
C13 Ti1 C7 C10 7.8(2) . . . . ?
C1 Ti1 C7 C10 161.0(2) . . . . ?
C17 Ti1 C7 C10 5.8(3) . . . . ?
C8 Ti1 C7 C10 123.3(3) . . . . ?
C5 Ti1 C7 C10 -157.6(2) . . . . ?
C20 Ti1 C7 C10 40.4(2) . . . . ?
C18 Ti1 C7 C10 64.2(3) . . . . ?
C6 Ti1 C7 C10 -120.1(3) . . . . ?
C19 Ti1 C7 C10 68.7(2) . . . . ?
Cl1B Ti1 C7 C10 -113.7(3) . . . . ?
C6 C7 C8 C1 0.9(2) . . . . ?
C10 C7 C8 C1 170.45(19) . . . . ?
Ti1 C7 C8 C1 -63.57(14) . . . . ?
C6 C7 C8 C9 -166.04(19) . . . . ?
C10 C7 C8 C9 3.5(3) . . . . ?
Ti1 C7 C8 C9 129.5(2) . . . . ?
C6 C7 C8 Ti1 64.48(14) . . . . ?
C10 C7 C8 Ti1 -126.0(2) . . . . ?
C5 C1 C8 C7 -2.1(2) . . . . ?
Si1 C1 C8 C7 -168.25(15) . . . . ?
Ti1 C1 C8 C7 65.41(14) . . . . ?
C5 C1 C8 C9 164.4(2) . . . . ?
Si1 C1 C8 C9 -1.7(3) . . . . ?
Ti1 C1 C8 C9 -128.0(2) . . . . ?
C5 C1 C8 Ti1 -67.55(13) . . . . ?
Si1 C1 C8 Ti1 126.34(17) . . . . ?
C25A Ti1 C8 C7 -69.52(19) . . . . ?
C13 Ti1 C8 C7 77.74(14) . . . . ?
C1 Ti1 C8 C7 -116.16(18) . . . . ?
C17 Ti1 C8 C7 109.36(15) . . . . ?
C5 Ti1 C8 C7 -77.37(13) . . . . ?
C20 Ti1 C8 C7 97.23(13) . . . . ?
C18 Ti1 C8 C7 145.33(12) . . . . ?
C6 Ti1 C8 C7 -36.31(12) . . . . ?
C19 Ti1 C8 C7 130.89(13) . . . . ?
Cl1B Ti1 C8 C7 -87.4(3) . . . . ?
C25A Ti1 C8 C1 46.6(2) . . . . ?
C13 Ti1 C8 C1 -166.10(12) . . . . ?
C17 Ti1 C8 C1 -134.48(14) . . . . ?
C5 Ti1 C8 C1 38.79(12) . . . . ?
C20 Ti1 C8 C1 -146.61(13) . . . . ?
C18 Ti1 C8 C1 -98.52(13) . . . . ?
C6 Ti1 C8 C1 79.85(13) . . . . ?
C7 Ti1 C8 C1 116.16(18) . . . . ?
C19 Ti1 C8 C1 -112.95(13) . . . . ?
Cl1B Ti1 C8 C1 28.8(3) . . . . ?
C25A Ti1 C8 C9 168.9(2) . . . . ?
C13 Ti1 C8 C9 -43.8(2) . . . . ?
C1 Ti1 C8 C9 122.3(2) . . . . ?
C17 Ti1 C8 C9 -12.2(3) . . . . ?
C5 Ti1 C8 C9 161.0(2) . . . . ?
C20 Ti1 C8 C9 -24.4(2) . . . . ?
C18 Ti1 C8 C9 23.7(2) . . . . ?
C6 Ti1 C8 C9 -157.9(2) . . . . ?
C7 Ti1 C8 C9 -121.6(2) . . . . ?
C19 Ti1 C8 C9 9.3(2) . . . . ?
Cl1B Ti1 C8 C9 151.0(3) . . . . ?
C25A Ti1 C13 C17 -54.75(15) . . . . ?
C1 Ti1 C13 C17 131.18(15) . . . . ?
C8 Ti1 C13 C17 147.53(11) . . . . ?
C5 Ti1 C13 C17 -144.12(18) . . . . ?
C20 Ti1 C13 C17 111.87(17) . . . . ?
C18 Ti1 C13 C17 35.93(11) . . . . ?
C6 Ti1 C13 C17 -146.25(12) . . . . ?
C7 Ti1 C13 C17 -177.80(12) . . . . ?
C19 Ti1 C13 C17 76.07(13) . . . . ?
Cl1B Ti1 C13 C17 -42.8(2) . . . . ?
C25A Ti1 C13 C20 -166.62(14) . . . . ?
C1 Ti1 C13 C20 19.3(2) . . . . ?
C17 Ti1 C13 C20 -111.87(17) . . . . ?
C8 Ti1 C13 C20 35.66(14) . . . . ?
C5 Ti1 C13 C20 104.0(2) . . . . ?
C18 Ti1 C13 C20 -75.94(13) . . . . ?
C6 Ti1 C13 C20 101.88(13) . . . . ?
C7 Ti1 C13 C20 70.33(13) . . . . ?
C19 Ti1 C13 C20 -35.80(12) . . . . ?
Cl1B Ti1 C13 C20 -154.6(2) . . . . ?
C25A Ti1 C13 Si2 64.21(15) . . . . ?
C1 Ti1 C13 Si2 -109.86(16) . . . . ?
C17 Ti1 C13 Si2 118.96(18) . . . . ?
C8 Ti1 C13 Si2 -93.52(13) . . . . ?
C5 Ti1 C13 Si2 -25.2(3) . . . . ?
C20 Ti1 C13 Si2 -129.17(19) . . . . ?
C18 Ti1 C13 Si2 154.89(15) . . . . ?
C6 Ti1 C13 Si2 -27.29(15) . . . . ?
C7 Ti1 C13 Si2 -58.84(13) . . . . ?
C19 Ti1 C13 Si2 -164.97(15) . . . . ?
Cl1B Ti1 C13 Si2 76.2(2) . . . . ?
C17 C13 Si2 C16 64.1(2) . . . . ?
C20 C13 Si2 C16 -126.1(2) . . . . ?
Ti1 C13 Si2 C16 -27.17(17) . . . . ?
C17 C13 Si2 C15 -174.31(17) . . . . ?
C20 C13 Si2 C15 -4.5(2) . . . . ?
Ti1 C13 Si2 C15 94.38(14) . . . . ?
C17 C13 Si2 C14 -55.7(2) . . . . ?
C20 C13 Si2 C14 114.1(2) . . . . ?
Ti1 C13 Si2 C14 -147.01(12) . . . . ?
C20 C13 C17 C18 3.4(2) . . . . ?
Si2 C13 C17 C18 175.36(15) . . . . ?
Ti1 C13 C17 C18 -65.00(14) . . . . ?
C20 C13 C17 C24 -165.4(2) . . . . ?
Si2 C13 C17 C24 6.6(3) . . . . ?
Ti1 C13 C17 C24 126.2(2) . . . . ?
C20 C13 C17 Ti1 68.39(13) . . . . ?
Si2 C13 C17 Ti1 -119.64(15) . . . . ?
C25A Ti1 C17 C18 -117.39(15) . . . . ?
C13 Ti1 C17 C18 117.35(18) . . . . ?
C1 Ti1 C17 C18 -5.5(2) . . . . ?
C8 Ti1 C17 C18 63.40(18) . . . . ?
C5 Ti1 C17 C18 -100.8(2) . . . . ?
C20 Ti1 C17 C18 77.95(13) . . . . ?
C6 Ti1 C17 C18 179.41(14) . . . . ?
C7 Ti1 C17 C18 120.73(14) . . . . ?
C19 Ti1 C17 C18 37.20(12) . . . . ?
Cl1B Ti1 C17 C18 -105.1(2) . . . . ?
C25A Ti1 C17 C13 125.26(15) . . . . ?
C1 Ti1 C17 C13 -122.86(17) . . . . ?
C8 Ti1 C17 C13 -53.96(17) . . . . ?
C5 Ti1 C17 C13 141.88(19) . . . . ?
C20 Ti1 C17 C13 -39.40(11) . . . . ?
C18 Ti1 C17 C13 -117.35(18) . . . . ?
C6 Ti1 C17 C13 62.06(19) . . . . ?
C7 Ti1 C17 C13 3.38(18) . . . . ?
C19 Ti1 C17 C13 -80.15(13) . . . . ?
Cl1B Ti1 C17 C13 137.5(2) . . . . ?
C25A Ti1 C17 C24 3.1(2) . . . . ?
C13 Ti1 C17 C24 -122.2(2) . . . . ?
C1 Ti1 C17 C24 115.0(2) . . . . ?
C8 Ti1 C17 C24 -176.12(16) . . . . ?
C5 Ti1 C17 C24 19.7(3) . . . . ?
C20 Ti1 C17 C24 -161.6(2) . . . . ?
C18 Ti1 C17 C24 120.5(2) . . . . ?
C6 Ti1 C17 C24 -60.1(3) . . . . ?
C7 Ti1 C17 C24 -118.79(19) . . . . ?
C19 Ti1 C17 C24 157.7(2) . . . . ?
Cl1B Ti1 C17 C24 15.4(3) . . . . ?
C13 C17 C18 C19 -2.6(2) . . . . ?
C24 C17 C18 C19 166.55(19) . . . . ?
Ti1 C17 C18 C19 -65.86(14) . . . . ?
C13 C17 C18 C23 -174.60(19) . . . . ?
C24 C17 C18 C23 -5.4(3) . . . . ?
Ti1 C17 C18 C23 122.2(2) . . . . ?
C13 C17 C18 Ti1 63.23(14) . . . . ?
C24 C17 C18 Ti1 -127.6(2) . . . . ?
C25A Ti1 C18 C17 61.46(15) . . . . ?
C13 Ti1 C18 C17 -37.02(12) . . . . ?
C1 Ti1 C18 C17 177.22(12) . . . . ?
C8 Ti1 C18 C17 -141.89(12) . . . . ?
C5 Ti1 C18 C17 143.01(13) . . . . ?
C20 Ti1 C18 C17 -78.73(13) . . . . ?
C7 Ti1 C18 C17 -107.64(15) . . . . ?
C19 Ti1 C18 C17 -115.25(18) . . . . ?
Cl1B Ti1 C18 C17 70.6(2) . . . . ?
C25A Ti1 C18 C19 176.70(14) . . . . ?
C13 Ti1 C18 C19 78.23(13) . . . . ?
C1 Ti1 C18 C19 -67.53(14) . . . . ?
C17 Ti1 C18 C19 115.25(18) . . . . ?
C8 Ti1 C18 C19 -26.64(14) . . . . ?
C5 Ti1 C18 C19 -101.74(15) . . . . ?
C20 Ti1 C18 C19 36.52(12) . . . . ?
C7 Ti1 C18 C19 7.61(19) . . . . ?
Cl1B Ti1 C18 C19 -174.1(2) . . . . ?
C25A Ti1 C18 C23 -60.4(2) . . . . ?
C13 Ti1 C18 C23 -158.8(2) . . . . ?
C1 Ti1 C18 C23 55.4(2) . . . . ?
C17 Ti1 C18 C23 -121.8(2) . . . . ?
C8 Ti1 C18 C23 96.28(19) . . . . ?
C5 Ti1 C18 C23 21.2(3) . . . . ?
C20 Ti1 C18 C23 159.4(2) . . . . ?
C7 Ti1 C18 C23 130.53(18) . . . . ?
C19 Ti1 C18 C23 122.9(2) . . . . ?
Cl1B Ti1 C18 C23 -51.2(2) . . . . ?
C17 C18 C19 C20 0.8(2) . . . . ?
C23 C18 C19 C20 172.79(19) . . . . ?
Ti1 C18 C19 C20 -63.53(14) . . . . ?
C17 C18 C19 C22 -170.28(19) . . . . ?
C23 C18 C19 C22 1.7(3) . . . . ?
Ti1 C18 C19 C22 125.4(2) . . . . ?
C17 C18 C19 Ti1 64.30(14) . . . . ?
C23 C18 C19 Ti1 -123.7(2) . . . . ?
C25A Ti1 C19 C20 112.49(16) . . . . ?
C13 Ti1 C19 C20 37.02(11) . . . . ?
C1 Ti1 C19 C20 -118.61(12) . . . . ?
C17 Ti1 C19 C20 79.19(13) . . . . ?
C8 Ti1 C19 C20 -85.75(12) . . . . ?
C5 Ti1 C19 C20 -121.73(13) . . . . ?
C18 Ti1 C19 C20 116.75(17) . . . . ?
C6 Ti1 C19 C20 -67.10(17) . . . . ?
C7 Ti1 C19 C20 -58.62(13) . . . . ?
Cl1B Ti1 C19 C20 123.7(2) . . . . ?
C25A Ti1 C19 C18 -4.26(18) . . . . ?
C13 Ti1 C19 C18 -79.73(13) . . . . ?
C1 Ti1 C19 C18 124.64(12) . . . . ?
C17 Ti1 C19 C18 -37.56(12) . . . . ?
C8 Ti1 C19 C18 157.50(12) . . . . ?
C5 Ti1 C19 C18 121.52(13) . . . . ?
C20 Ti1 C19 C18 -116.75(17) . . . . ?
C6 Ti1 C19 C18 176.15(12) . . . . ?
C7 Ti1 C19 C18 -175.37(12) . . . . ?
Cl1B Ti1 C19 C18 6.9(2) . . . . ?
C25A Ti1 C19 C22 -123.0(2) . . . . ?
C13 Ti1 C19 C22 161.5(2) . . . . ?
C1 Ti1 C19 C22 5.9(2) . . . . ?
C17 Ti1 C19 C22 -156.3(2) . . . . ?
C8 Ti1 C19 C22 38.8(2) . . . . ?
C5 Ti1 C19 C22 2.8(3) . . . . ?
C20 Ti1 C19 C22 124.5(3) . . . . ?
C18 Ti1 C19 C22 -118.7(3) . . . . ?
C6 Ti1 C19 C22 57.4(3) . . . . ?
C7 Ti1 C19 C22 65.9(2) . . . . ?
Cl1B Ti1 C19 C22 -111.8(3) . . . . ?
C18 C19 C20 C13 1.4(2) . . . . ?
C22 C19 C20 C13 171.9(2) . . . . ?
Ti1 C19 C20 C13 -62.20(14) . . . . ?
C18 C19 C20 C21 -168.1(2) . . . . ?
C22 C19 C20 C21 2.4(3) . . . . ?
Ti1 C19 C20 C21 128.3(2) . . . . ?
C18 C19 C20 Ti1 63.56(14) . . . . ?
C22 C19 C20 Ti1 -125.9(2) . . . . ?
C17 C13 C20 C19 -2.9(2) . . . . ?
Si2 C13 C20 C19 -173.98(16) . . . . ?
Ti1 C13 C20 C19 64.60(14) . . . . ?
C17 C13 C20 C21 166.4(2) . . . . ?
Si2 C13 C20 C21 -4.7(3) . . . . ?
Ti1 C13 C20 C21 -126.1(2) . . . . ?
C17 C13 C20 Ti1 -67.49(13) . . . . ?
Si2 C13 C20 Ti1 121.42(18) . . . . ?
C25A Ti1 C20 C19 -98.85(18) . . . . ?
C13 Ti1 C20 C19 -117.30(18) . . . . ?
C1 Ti1 C20 C19 73.14(13) . . . . ?
C17 Ti1 C20 C19 -77.64(13) . . . . ?
C8 Ti1 C20 C19 93.85(13) . . . . ?
C5 Ti1 C20 C19 101.58(15) . . . . ?
C18 Ti1 C20 C19 -36.54(12) . . . . ?
C6 Ti1 C20 C19 140.33(12) . . . . ?
C7 Ti1 C20 C19 127.58(12) . . . . ?
Cl1B Ti1 C20 C19 -81.8(3) . . . . ?
C25A Ti1 C20 C13 18.5(2) . . . . ?
C1 Ti1 C20 C13 -169.55(11) . . . . ?
C17 Ti1 C20 C13 39.67(11) . . . . ?
C8 Ti1 C20 C13 -148.85(12) . . . . ?
C5 Ti1 C20 C13 -141.12(13) . . . . ?
C18 Ti1 C20 C13 80.77(13) . . . . ?
C6 Ti1 C20 C13 -102.37(13) . . . . ?
C7 Ti1 C20 C13 -115.11(12) . . . . ?
C19 Ti1 C20 C13 117.30(18) . . . . ?
Cl1B Ti1 C20 C13 35.5(3) . . . . ?
C25A Ti1 C20 C21 139.1(2) . . . . ?
C13 Ti1 C20 C21 120.6(3) . . . . ?
C1 Ti1 C20 C21 -48.9(2) . . . . ?
C17 Ti1 C20 C21 160.3(2) . . . . ?
C8 Ti1 C20 C21 -28.2(2) . . . . ?
C5 Ti1 C20 C21 -20.5(3) . . . . ?
C18 Ti1 C20 C21 -158.6(2) . . . . ?
C6 Ti1 C20 C21 18.2(2) . . . . ?
C7 Ti1 C20 C21 5.5(2) . . . . ?
C19 Ti1 C20 C21 -122.1(2) . . . . ?
Cl1B Ti1 C20 C21 156.1(3) . . . . ?
C13 Ti1 C25A C26A 119.41(19) . . . . ?
C1 Ti1 C25A C26A -63.7(2) . . . . ?
C17 Ti1 C25A C26A 90.9(2) . . . . ?
C8 Ti1 C25A C26A -89.8(2) . . . . ?
C5 Ti1 C25A C26A -83.1(2) . . . . ?
C20 Ti1 C25A C26A 108.8(2) . . . . ?
C18 Ti1 C25A C26A 60.9(2) . . . . ?
C6 Ti1 C25A C26A -117.0(2) . . . . ?
C7 Ti1 C25A C26A -126.07(19) . . . . ?
C19 Ti1 C25A C26A 63.3(2) . . . . ?
Cl1B Ti1 C25A C26A 11.9(8) . . . . ?
Ti1 C25A C26A C27A -127.4(3) . . . . ?
C25A C26A C27A C28A 177.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tiebh2
_database_code_depnum_ccdc_archive 'CCDC 1545965'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H62.50 Cl0.25 Ti2'
_chemical_formula_weight         648.06

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.9059(17)
_cell_length_b                   8.4278(3)
_cell_length_c                   22.7517(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.247(2)
_cell_angle_gamma                90
_cell_volume                     7460.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9099
_cell_measurement_theta_min      2.6307
_cell_measurement_theta_max      27.4316

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             2806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.862
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.232
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71286
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8538
_reflns_number_gt                7045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+9.6539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8538
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.17935(2) 0.95517(4) 0.12223(2) 0.02583(9) Uani 1 1 d . . . . .
H1A H 0.1759(7) 0.766(4) 0.1354(12) 0.062(8) Uiso 0.938(3) 1 d . . P . .
H1B H 0.1457(8) 0.941(4) 0.0758(13) 0.068(9) Uiso 0.938(3) 1 d . . P . .
Cl1 Cl 0.1696(2) 0.6626(9) 0.1330(4) 0.041(3) Uani 0.062(3) 1 d . . P . .
C1 C 0.21555(4) 1.1033(2) 0.05909(8) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.19815(4) 0.9886(2) 0.02421(7) 0.0231(3) Uani 1 1 d . . . . .
C3 C 0.20888(4) 0.8366(2) 0.04309(7) 0.0233(3) Uani 1 1 d . . . . .
C4 C 0.23294(4) 0.8565(2) 0.08944(8) 0.0276(4) Uani 1 1 d . . . . .
C5 C 0.23744(4) 1.0207(2) 0.09916(8) 0.0259(3) Uani 1 1 d . . . . .
C6 C 0.26488(5) 1.0926(3) 0.13725(10) 0.0419(5) Uani 1 1 d . . . . .
H6A H 0.2653 1.0388 0.1754 0.063 Uiso 1 1 calc R U . . .
H6B H 0.2600 1.2057 0.1430 0.063 Uiso 1 1 calc R U . . .
H6C H 0.2873 1.0803 0.1182 0.063 Uiso 1 1 calc R U . . .
C7 C 0.25190(6) 0.7248(3) 0.11993(11) 0.0501(6) Uani 1 1 d . . . . .
H7A H 0.2368 0.6322 0.1234 0.075 Uiso 1 1 calc R U . . .
H7B H 0.2590 0.7600 0.1592 0.075 Uiso 1 1 calc R U . . .
H7C H 0.2723 0.6963 0.0971 0.075 Uiso 1 1 calc R U . . .
C8 C 0.19771(5) 0.6816(2) 0.01696(9) 0.0355(4) Uani 1 1 d . . . . .
H8A H 0.2163 0.6382 -0.0071 0.053 Uiso 1 1 calc R U . . .
H8B H 0.1773 0.6985 -0.0077 0.053 Uiso 1 1 calc R U . . .
H8C H 0.1922 0.6069 0.0485 0.053 Uiso 1 1 calc R U . . .
C9 C 0.17553(5) 1.0246(3) -0.02771(9) 0.0389(5) Uani 1 1 d . . . . .
H9A H 0.1610 1.1164 -0.0188 0.058 Uiso 1 1 calc R U . . .
H9B H 0.1610 0.9325 -0.0363 0.058 Uiso 1 1 calc R U . . .
H9C H 0.1898 1.0485 -0.0619 0.058 Uiso 1 1 calc R U . . .
C10 C 0.21376(5) 1.2784(2) 0.04869(9) 0.0357(4) Uani 1 1 d . . . . .
H10A H 0.2204 1.3016 0.0081 0.053 Uiso 1 1 calc R U . . .
H10B H 0.2295 1.3328 0.0758 0.053 Uiso 1 1 calc R U . . .
H10C H 0.1902 1.3156 0.0554 0.053 Uiso 1 1 calc R U . . .
C11 C 0.17524(4) 1.1606(2) 0.19380(8) 0.0264(3) Uani 1 1 d . . . . .
C12 C 0.18159(5) 1.0154(2) 0.22338(7) 0.0289(4) Uani 1 1 d . . . . .
C13 C 0.15284(5) 0.9146(2) 0.21429(7) 0.0274(4) Uani 1 1 d . . . . .
C14 C 0.12913(4) 0.9960(2) 0.17841(7) 0.0261(3) Uani 1 1 d . . . . .
C15 C 0.14294(4) 1.1478(2) 0.16550(8) 0.0273(4) Uani 1 1 d . . . . .
C16 C 0.12569(6) 1.2752(3) 0.12972(10) 0.0477(6) Uani 1 1 d . . . . .
H16A H 0.1071 1.3227 0.1526 0.072 Uiso 1 1 calc R U . . .
H16B H 0.1162 1.2287 0.0936 0.072 Uiso 1 1 calc R U . . .
H16C H 0.1425 1.3571 0.1196 0.072 Uiso 1 1 calc R U . . .
C17 C 0.09421(5) 0.9341(3) 0.16108(9) 0.0420(5) Uani 1 1 d . . . . .
H17A H 0.0962 0.8234 0.1484 0.063 Uiso 1 1 calc R U . . .
H17B H 0.0850 0.9983 0.1287 0.063 Uiso 1 1 calc R U . . .
H17C H 0.0787 0.9404 0.1948 0.063 Uiso 1 1 calc R U . . .
C18 C 0.14706(7) 0.7562(2) 0.24275(10) 0.0470(5) Uani 1 1 d . . . . .
H18A H 0.1343 0.7707 0.2794 0.071 Uiso 1 1 calc R U . . .
H18B H 0.1693 0.7065 0.2514 0.071 Uiso 1 1 calc R U . . .
H18C H 0.1339 0.6880 0.2161 0.071 Uiso 1 1 calc R U . . .
C19 C 0.21135(6) 0.9768(3) 0.26332(10) 0.0494(6) Uani 1 1 d . . . . .
H19A H 0.2038 0.9807 0.3043 0.074 Uiso 1 1 calc R U . . .
H19B H 0.2298 1.0544 0.2573 0.074 Uiso 1 1 calc R U . . .
H19C H 0.2199 0.8702 0.2543 0.074 Uiso 1 1 calc R U . . .
C20 C 0.19603(6) 1.3106(2) 0.19961(10) 0.0414(5) Uani 1 1 d . . . . .
H20A H 0.1938 1.3732 0.1635 0.062 Uiso 1 1 calc R U . . .
H20B H 0.2202 1.2835 0.2061 0.062 Uiso 1 1 calc R U . . .
H20C H 0.1876 1.3726 0.2330 0.062 Uiso 1 1 calc R U . . .
Ti2 Ti 0.06168(2) 0.38270(4) 0.39678(2) 0.02800(9) Uani 1 1 d . . . . .
H2A H 0.0682(9) 0.568(5) 0.4049(16) 0.056(10) Uiso 0.741(3) 1 d . . P . .
H2B H 0.0426(11) 0.405(5) 0.4613(19) 0.088(14) Uiso 0.741(3) 1 d . . P . .
Cl2 Cl 0.06107(6) 0.6506(2) 0.43092(10) 0.0465(8) Uani 0.259(3) 1 d . . P . .
C21 C 0.10265(4) 0.1707(2) 0.39298(8) 0.0262(3) Uani 1 1 d . . . . .
C22 C 0.09072(4) 0.1833(2) 0.45165(8) 0.0273(4) Uani 1 1 d . . . . .
C23 C 0.10121(4) 0.3333(2) 0.47393(7) 0.0251(3) Uani 1 1 d . . . . .
C24 C 0.11900(4) 0.4136(2) 0.42857(8) 0.0258(3) Uani 1 1 d . . . . .
C25 C 0.11959(4) 0.3138(2) 0.37851(7) 0.0266(4) Uani 1 1 d . . . . .
C26 C 0.13934(5) 0.3460(3) 0.32319(9) 0.0435(5) Uani 1 1 d . . . . .
H26A H 0.1329 0.4502 0.3076 0.065 Uiso 1 1 calc R U . . .
H26B H 0.1340 0.2639 0.2940 0.065 Uiso 1 1 calc R U . . .
H26C H 0.1640 0.3447 0.3319 0.065 Uiso 1 1 calc R U . . .
C27 C 0.13676(5) 0.5711(2) 0.43427(10) 0.0402(5) Uani 1 1 d . . . . .
H27A H 0.1607 0.5543 0.4461 0.060 Uiso 1 1 calc R U . . .
H27B H 0.1251 0.6353 0.4640 0.060 Uiso 1 1 calc R U . . .
H27C H 0.1360 0.6264 0.3964 0.060 Uiso 1 1 calc R U . . .
C28 C 0.09697(5) 0.3916(3) 0.53570(8) 0.0363(4) Uani 1 1 d . . . . .
H28A H 0.0767 0.3418 0.5532 0.054 Uiso 1 1 calc R U . . .
H28B H 0.0940 0.5070 0.5355 0.054 Uiso 1 1 calc R U . . .
H28C H 0.1174 0.3639 0.5588 0.054 Uiso 1 1 calc R U . . .
C29 C 0.07283(6) 0.0570(3) 0.48646(10) 0.0436(5) Uani 1 1 d . . . . .
H29A H 0.0628 -0.0214 0.4596 0.065 Uiso 1 1 calc R U . . .
H29B H 0.0546 0.1052 0.5100 0.065 Uiso 1 1 calc R U . . .
H29C H 0.0894 0.0045 0.5125 0.065 Uiso 1 1 calc R U . . .
C30 C 0.10378(6) 0.0210(2) 0.35725(9) 0.0403(5) Uani 1 1 d . . . . .
H30A H 0.1261 -0.0310 0.3628 0.060 Uiso 1 1 calc R U . . .
H30B H 0.1006 0.0468 0.3156 0.060 Uiso 1 1 calc R U . . .
H30C H 0.0854 -0.0506 0.3700 0.060 Uiso 1 1 calc R U . . .
C31 C 0.00887(4) 0.4913(2) 0.36450(8) 0.0287(4) Uani 1 1 d . . . . .
C32 C 0.00251(5) 0.3344(2) 0.38193(9) 0.0333(4) Uani 1 1 d . . . . .
C33 C 0.02068(5) 0.2324(2) 0.34349(10) 0.0395(5) Uani 1 1 d . . . . .
C34 C 0.03858(5) 0.3279(2) 0.30221(8) 0.0333(4) Uani 1 1 d . . . . .
C35 C 0.03132(4) 0.4875(2) 0.31534(8) 0.0290(4) Uani 1 1 d . . . . .
C36 C 0.04403(7) 0.6291(3) 0.28143(11) 0.0535(6) Uani 1 1 d . . . . .
H36A H 0.0681 0.6127 0.2707 0.080 Uiso 1 1 calc R U . . .
H36B H 0.0421 0.7245 0.3058 0.080 Uiso 1 1 calc R U . . .
H36C H 0.0302 0.6421 0.2457 0.080 Uiso 1 1 calc R U . . .
C37 C 0.05776(6) 0.2751(4) 0.24863(10) 0.0580(7) Uani 1 1 d . . . . .
H37A H 0.0430 0.2864 0.2139 0.087 Uiso 1 1 calc R U . . .
H37B H 0.0645 0.1637 0.2531 0.087 Uiso 1 1 calc R U . . .
H37C H 0.0784 0.3407 0.2438 0.087 Uiso 1 1 calc R U . . .
C38 C 0.01621(8) 0.0561(3) 0.34148(16) 0.0736(10) Uani 1 1 d . . . . .
H38A H 0.0189 0.0123 0.3812 0.110 Uiso 1 1 calc R U . . .
H38B H 0.0336 0.0097 0.3156 0.110 Uiso 1 1 calc R U . . .
H38C H -0.0068 0.0307 0.3264 0.110 Uiso 1 1 calc R U . . .
C39 C -0.02202(6) 0.2839(4) 0.42967(11) 0.0597(7) Uani 1 1 d . . . . .
H39A H -0.0229 0.3662 0.4601 0.090 Uiso 1 1 calc R U . . .
H39B H -0.0140 0.1841 0.4471 0.090 Uiso 1 1 calc R U . . .
H39C H -0.0450 0.2686 0.4128 0.090 Uiso 1 1 calc R U . . .
C40 C -0.00623(7) 0.6388(3) 0.39157(11) 0.0527(6) Uani 1 1 d . . . . .
H40A H -0.0268 0.6705 0.3695 0.079 Uiso 1 1 calc R U . . .
H40B H 0.0108 0.7246 0.3904 0.079 Uiso 1 1 calc R U . . .
H40C H -0.0125 0.6173 0.4325 0.079 Uiso 1 1 calc R U . . .


_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 C12 2.3579(17) . ?
Ti1 C3 2.3620(16) . ?
Ti1 C13 2.3636(17) . ?
Ti1 C14 2.3645(16) . ?
Ti1 C2 2.3668(16) . ?
Ti1 C4 2.3682(17) . ?
Ti1 C15 2.3712(17) . ?
Ti1 C1 2.3712(17) . ?
Ti1 C11 2.3830(17) . ?
Ti1 C5 2.3874(16) . ?
Ti1 Cl1 2.507(7) . ?
Ti1 H1A 1.62(3) . ?
Ti1 H1B 1.68(3) . ?
Cl1 H1A 0.91(3) . ?
C1 C2 1.420(2) . ?
C1 C5 1.426(2) . ?
C1 C10 1.497(2) . ?
C2 C3 1.414(2) . ?
C2 C9 1.501(2) . ?
C3 C4 1.417(2) . ?
C3 C8 1.499(2) . ?
C4 C5 1.412(3) . ?
C4 C7 1.501(3) . ?
C5 C6 1.500(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.414(2) . ?
C11 C12 1.418(3) . ?
C11 C20 1.506(3) . ?
C12 C13 1.419(3) . ?
C12 C19 1.504(3) . ?
C13 C14 1.407(2) . ?
C13 C18 1.501(3) . ?
C14 C15 1.419(3) . ?
C14 C17 1.506(3) . ?
C15 C16 1.504(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Ti2 C24 2.3561(16) . ?
Ti2 C32 2.3606(18) . ?
Ti2 C31 2.3633(17) . ?
Ti2 C35 2.3643(18) . ?
Ti2 C25 2.3652(17) . ?
Ti2 C23 2.3656(16) . ?
Ti2 C33 2.3670(18) . ?
Ti2 C34 2.3735(18) . ?
Ti2 C22 2.3765(18) . ?
Ti2 Cl2 2.3882(19) . ?
Ti2 C21 2.3965(17) . ?
Ti2 H2A 1.59(4) . ?
Ti2 H2B 1.66(4) . ?
Cl2 H2A 0.96(4) . ?
C21 C25 1.415(3) . ?
C21 C22 1.419(2) . ?
C21 C30 1.501(2) . ?
C22 C23 1.421(2) . ?
C22 C29 1.500(3) . ?
C23 C24 1.417(2) . ?
C23 C28 1.498(2) . ?
C24 C25 1.416(2) . ?
C24 C27 1.502(2) . ?
C25 C26 1.502(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.403(3) . ?
C31 C35 1.423(3) . ?
C31 C40 1.508(3) . ?
C32 C33 1.418(3) . ?
C32 C39 1.510(3) . ?
C33 C34 1.422(3) . ?
C33 C38 1.497(3) . ?
C34 C35 1.407(3) . ?
C34 C37 1.499(3) . ?
C35 C36 1.505(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
C12 Ti1 C3 144.98(6) . . ?
C12 Ti1 C13 34.97(6) . . ?
C3 Ti1 C13 146.10(6) . . ?
C12 Ti1 C14 57.87(6) . . ?
C3 Ti1 C14 151.58(6) . . ?
C13 Ti1 C14 34.64(6) . . ?
C12 Ti1 C2 152.10(6) . . ?
C3 Ti1 C2 34.79(6) . . ?
C13 Ti1 C2 171.91(6) . . ?
C14 Ti1 C2 138.73(6) . . ?
C12 Ti1 C4 110.74(6) . . ?
C3 Ti1 C4 34.86(6) . . ?
C13 Ti1 C4 128.07(6) . . ?
C14 Ti1 C4 162.18(6) . . ?
C2 Ti1 C4 57.91(6) . . ?
C12 Ti1 C15 57.80(6) . . ?
C3 Ti1 C15 154.11(6) . . ?
C13 Ti1 C15 57.81(6) . . ?
C14 Ti1 C15 34.86(6) . . ?
C2 Ti1 C15 119.83(6) . . ?
C4 Ti1 C15 154.09(6) . . ?
C12 Ti1 C1 117.29(6) . . ?
C3 Ti1 C1 57.91(6) . . ?
C13 Ti1 C1 151.11(6) . . ?
C14 Ti1 C1 138.18(6) . . ?
C2 Ti1 C1 34.88(6) . . ?
C4 Ti1 C1 57.85(6) . . ?
C15 Ti1 C1 104.40(6) . . ?
C12 Ti1 C11 34.81(6) . . ?
C3 Ti1 C11 149.62(6) . . ?
C13 Ti1 C11 57.90(6) . . ?
C14 Ti1 C11 57.78(6) . . ?
C2 Ti1 C11 125.40(6) . . ?
C4 Ti1 C11 122.15(6) . . ?
C15 Ti1 C11 34.60(6) . . ?
C1 Ti1 C11 94.20(6) . . ?
C12 Ti1 C5 97.68(6) . . ?
C3 Ti1 C5 57.73(6) . . ?
C13 Ti1 C5 130.20(6) . . ?
C14 Ti1 C5 150.51(6) . . ?
C2 Ti1 C5 57.89(6) . . ?
C4 Ti1 C5 34.54(6) . . ?
C15 Ti1 C5 120.06(6) . . ?
C1 Ti1 C5 34.88(6) . . ?
C11 Ti1 C5 92.78(6) . . ?
C12 Ti1 Cl1 96.96(19) . . ?
C3 Ti1 Cl1 74.47(18) . . ?
C13 Ti1 Cl1 72.83(18) . . ?
C14 Ti1 Cl1 88.00(19) . . ?
C2 Ti1 Cl1 104.86(18) . . ?
C4 Ti1 Cl1 79.5(2) . . ?
C15 Ti1 Cl1 122.84(19) . . ?
C1 Ti1 Cl1 131.84(18) . . ?
C11 Ti1 Cl1 129.60(18) . . ?
C5 Ti1 Cl1 113.1(2) . . ?
C12 Ti1 H1A 91.9(10) . . ?
C3 Ti1 H1A 76.5(10) . . ?
C13 Ti1 H1A 70.0(10) . . ?
C14 Ti1 H1A 88.5(10) . . ?
C2 Ti1 H1A 108.5(10) . . ?
C4 Ti1 H1A 77.7(10) . . ?
C15 Ti1 H1A 123.0(10) . . ?
C1 Ti1 H1A 132.6(10) . . ?
C11 Ti1 H1A 125.4(10) . . ?
C5 Ti1 H1A 110.2(10) . . ?
Cl1 Ti1 H1A 6.4(11) . . ?
C12 Ti1 H1B 130.8(10) . . ?
C3 Ti1 H1B 82.6(10) . . ?
C13 Ti1 H1B 101.8(10) . . ?
C14 Ti1 H1B 72.9(10) . . ?
C2 Ti1 H1B 70.2(10) . . ?
C4 Ti1 H1B 117.5(10) . . ?
C15 Ti1 H1B 81.1(10) . . ?
C1 Ti1 H1B 97.0(10) . . ?
C11 Ti1 H1B 115.3(10) . . ?
C5 Ti1 H1B 127.9(10) . . ?
Cl1 Ti1 H1B 82.7(11) . . ?
H1A Ti1 H1B 88.9(14) . . ?
C2 C1 C5 107.88(15) . . ?
C2 C1 C10 124.12(16) . . ?
C5 C1 C10 127.57(16) . . ?
C2 C1 Ti1 72.39(9) . . ?
C5 C1 Ti1 73.18(9) . . ?
C10 C1 Ti1 125.98(12) . . ?
C3 C2 C1 107.91(14) . . ?
C3 C2 C9 126.42(16) . . ?
C1 C2 C9 125.34(16) . . ?
C3 C2 Ti1 72.42(9) . . ?
C1 C2 Ti1 72.73(9) . . ?
C9 C2 Ti1 125.66(12) . . ?
C2 C3 C4 108.16(15) . . ?
C2 C3 C8 125.77(16) . . ?
C4 C3 C8 126.03(16) . . ?
C2 C3 Ti1 72.79(9) . . ?
C4 C3 Ti1 72.81(10) . . ?
C8 C3 Ti1 122.01(12) . . ?
C5 C4 C3 108.31(15) . . ?
C5 C4 C7 126.27(18) . . ?
C3 C4 C7 125.31(18) . . ?
C5 C4 Ti1 73.48(10) . . ?
C3 C4 Ti1 72.33(9) . . ?
C7 C4 Ti1 123.07(14) . . ?
C4 C5 C1 107.73(15) . . ?
C4 C5 C6 125.05(17) . . ?
C1 C5 C6 126.41(17) . . ?
C4 C5 Ti1 71.99(10) . . ?
C1 C5 Ti1 71.94(9) . . ?
C6 C5 Ti1 129.68(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.60(15) . . ?
C15 C11 C20 125.48(17) . . ?
C12 C11 C20 126.19(17) . . ?
C15 C11 Ti1 72.24(10) . . ?
C12 C11 Ti1 71.63(10) . . ?
C20 C11 Ti1 129.22(12) . . ?
C11 C12 C13 108.17(15) . . ?
C11 C12 C19 127.23(18) . . ?
C13 C12 C19 124.28(18) . . ?
C11 C12 Ti1 73.56(10) . . ?
C13 C12 Ti1 72.73(10) . . ?
C19 C12 Ti1 124.63(14) . . ?
C14 C13 C12 107.91(15) . . ?
C14 C13 C18 125.77(18) . . ?
C12 C13 C18 126.06(18) . . ?
C14 C13 Ti1 72.72(10) . . ?
C12 C13 Ti1 72.30(10) . . ?
C18 C13 Ti1 125.27(13) . . ?
C13 C14 C15 108.15(15) . . ?
C13 C14 C17 124.84(18) . . ?
C15 C14 C17 126.86(18) . . ?
C13 C14 Ti1 72.65(10) . . ?
C15 C14 Ti1 72.83(9) . . ?
C17 C14 Ti1 123.68(12) . . ?
C11 C15 C14 108.16(15) . . ?
C11 C15 C16 125.83(18) . . ?
C14 C15 C16 125.98(18) . . ?
C11 C15 Ti1 73.16(10) . . ?
C14 C15 Ti1 72.32(10) . . ?
C16 C15 Ti1 122.01(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 Ti2 C32 169.81(7) . . ?
C24 Ti2 C31 150.84(6) . . ?
C32 Ti2 C31 34.55(6) . . ?
C24 Ti2 C35 131.94(6) . . ?
C32 Ti2 C35 57.91(6) . . ?
C31 Ti2 C35 35.02(6) . . ?
C24 Ti2 C25 34.90(6) . . ?
C32 Ti2 C25 149.50(7) . . ?
C31 Ti2 C25 150.23(6) . . ?
C35 Ti2 C25 115.28(6) . . ?
C24 Ti2 C23 34.93(6) . . ?
C32 Ti2 C23 134.93(6) . . ?
C31 Ti2 C23 149.34(6) . . ?
C35 Ti2 C23 165.52(6) . . ?
C25 Ti2 C23 58.03(6) . . ?
C24 Ti2 C33 148.34(7) . . ?
C32 Ti2 C33 34.90(7) . . ?
C31 Ti2 C33 57.67(7) . . ?
C35 Ti2 C33 57.68(7) . . ?
C25 Ti2 C33 114.77(7) . . ?
C23 Ti2 C33 136.09(7) . . ?
C24 Ti2 C34 130.84(7) . . ?
C32 Ti2 C34 58.10(7) . . ?
C31 Ti2 C34 57.89(6) . . ?
C35 Ti2 C34 34.56(6) . . ?
C25 Ti2 C34 98.64(6) . . ?
C23 Ti2 C34 151.74(6) . . ?
C33 Ti2 C34 34.90(7) . . ?
C24 Ti2 C22 57.96(6) . . ?
C32 Ti2 C22 114.48(6) . . ?
C31 Ti2 C22 147.98(6) . . ?
C35 Ti2 C22 155.61(6) . . ?
C25 Ti2 C22 57.83(6) . . ?
C23 Ti2 C22 34.88(6) . . ?
C33 Ti2 C22 102.03(6) . . ?
C34 Ti2 C22 121.06(6) . . ?
C24 Ti2 Cl2 78.84(7) . . ?
C32 Ti2 Cl2 101.45(7) . . ?
C31 Ti2 Cl2 74.04(7) . . ?
C35 Ti2 Cl2 84.03(7) . . ?
C25 Ti2 Cl2 107.46(7) . . ?
C23 Ti2 Cl2 86.12(7) . . ?
C33 Ti2 Cl2 131.70(7) . . ?
C34 Ti2 Cl2 118.33(7) . . ?
C22 Ti2 Cl2 120.21(7) . . ?
C24 Ti2 C21 57.62(6) . . ?
C32 Ti2 C21 120.97(7) . . ?
C31 Ti2 C21 148.76(6) . . ?
C35 Ti2 C21 125.49(6) . . ?
C25 Ti2 C21 34.55(6) . . ?
C23 Ti2 C21 57.67(6) . . ?
C33 Ti2 C21 91.67(6) . . ?
C34 Ti2 C21 94.10(6) . . ?
C22 Ti2 C21 34.59(6) . . ?
Cl2 Ti2 C21 136.42(7) . . ?
C24 Ti2 H2A 72.9(12) . . ?
C32 Ti2 H2A 109.9(13) . . ?
C31 Ti2 H2A 78.1(12) . . ?
C35 Ti2 H2A 78.7(12) . . ?
C25 Ti2 H2A 96.3(13) . . ?
C23 Ti2 H2A 89.1(12) . . ?
C33 Ti2 H2A 133.7(12) . . ?
C34 Ti2 H2A 110.8(13) . . ?
C22 Ti2 H2A 123.9(12) . . ?
Cl2 Ti2 H2A 15.6(13) . . ?
C21 Ti2 H2A 129.0(13) . . ?
C24 Ti2 H2B 98.2(15) . . ?
C32 Ti2 H2B 72.9(15) . . ?
C31 Ti2 H2B 80.7(15) . . ?
C35 Ti2 H2B 115.3(15) . . ?
C25 Ti2 H2B 127.9(15) . . ?
C23 Ti2 H2B 69.9(15) . . ?
C33 Ti2 H2B 102.1(15) . . ?
C34 Ti2 H2B 130.9(15) . . ?
C22 Ti2 H2B 80.2(15) . . ?
Cl2 Ti2 H2B 66.4(15) . . ?
C21 Ti2 H2B 114.6(15) . . ?
H2A Ti2 H2B 82(2) . . ?
C25 C21 C22 108.02(15) . . ?
C25 C21 C30 125.17(17) . . ?
C22 C21 C30 125.65(17) . . ?
C25 C21 Ti2 71.51(10) . . ?
C22 C21 Ti2 71.93(10) . . ?
C30 C21 Ti2 131.85(12) . . ?
C21 C22 C23 107.92(15) . . ?
C21 C22 C29 126.70(17) . . ?
C23 C22 C29 125.19(17) . . ?
C21 C22 Ti2 73.47(10) . . ?
C23 C22 Ti2 72.14(10) . . ?
C29 C22 Ti2 123.96(13) . . ?
C24 C23 C22 107.77(15) . . ?
C24 C23 C28 125.66(17) . . ?
C22 C23 C28 126.39(17) . . ?
C24 C23 Ti2 72.17(9) . . ?
C22 C23 Ti2 72.98(10) . . ?
C28 C23 Ti2 124.38(12) . . ?
C25 C24 C23 108.20(15) . . ?
C25 C24 C27 125.82(17) . . ?
C23 C24 C27 125.79(17) . . ?
C25 C24 Ti2 72.91(9) . . ?
C23 C24 Ti2 72.90(9) . . ?
C27 C24 Ti2 123.95(13) . . ?
C21 C25 C24 108.07(15) . . ?
C21 C25 C26 126.11(17) . . ?
C24 C25 C26 125.25(17) . . ?
C21 C25 Ti2 73.93(10) . . ?
C24 C25 Ti2 72.20(9) . . ?
C26 C25 Ti2 126.45(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 108.12(16) . . ?
C32 C31 C40 126.33(18) . . ?
C35 C31 C40 125.52(18) . . ?
C32 C31 Ti2 72.62(10) . . ?
C35 C31 Ti2 72.52(10) . . ?
C40 C31 Ti2 122.14(15) . . ?
C31 C32 C33 107.96(17) . . ?
C31 C32 C39 125.6(2) . . ?
C33 C32 C39 126.2(2) . . ?
C31 C32 Ti2 72.83(10) . . ?
C33 C32 Ti2 72.80(11) . . ?
C39 C32 Ti2 124.38(14) . . ?
C32 C33 C34 108.12(16) . . ?
C32 C33 C38 124.3(2) . . ?
C34 C33 C38 126.8(2) . . ?
C32 C33 Ti2 72.30(10) . . ?
C34 C33 Ti2 72.80(10) . . ?
C38 C33 Ti2 128.69(14) . . ?
C35 C34 C33 107.57(17) . . ?
C35 C34 C37 123.9(2) . . ?
C33 C34 C37 128.0(2) . . ?
C35 C34 Ti2 72.36(10) . . ?
C33 C34 Ti2 72.30(10) . . ?
C37 C34 Ti2 127.37(13) . . ?
C34 C35 C31 108.23(16) . . ?
C34 C35 C36 125.59(19) . . ?
C31 C35 C36 126.13(18) . . ?
C34 C35 Ti2 73.08(10) . . ?
C31 C35 Ti2 72.45(10) . . ?
C36 C35 Ti2 122.25(14) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
C5 C1 C2 C3 0.74(18) . . . . ?
C10 C1 C2 C3 173.68(16) . . . . ?
Ti1 C1 C2 C3 -64.34(11) . . . . ?
C5 C1 C2 C9 -173.05(16) . . . . ?
C10 C1 C2 C9 -0.1(3) . . . . ?
Ti1 C1 C2 C9 121.87(17) . . . . ?
C5 C1 C2 Ti1 65.08(11) . . . . ?
C10 C1 C2 Ti1 -121.97(17) . . . . ?
C1 C2 C3 C4 -0.16(18) . . . . ?
C9 C2 C3 C4 173.54(17) . . . . ?
Ti1 C2 C3 C4 -64.71(12) . . . . ?
C1 C2 C3 C8 -178.02(16) . . . . ?
C9 C2 C3 C8 -4.3(3) . . . . ?
Ti1 C2 C3 C8 117.43(17) . . . . ?
C1 C2 C3 Ti1 64.55(11) . . . . ?
C9 C2 C3 Ti1 -121.75(18) . . . . ?
C2 C3 C4 C5 -0.48(19) . . . . ?
C8 C3 C4 C5 177.37(16) . . . . ?
Ti1 C3 C4 C5 -65.18(12) . . . . ?
C2 C3 C4 C7 -176.87(18) . . . . ?
C8 C3 C4 C7 1.0(3) . . . . ?
Ti1 C3 C4 C7 118.44(19) . . . . ?
C2 C3 C4 Ti1 64.70(11) . . . . ?
C8 C3 C4 Ti1 -117.45(17) . . . . ?
C3 C4 C5 C1 0.93(19) . . . . ?
C7 C4 C5 C1 177.27(18) . . . . ?
Ti1 C4 C5 C1 -63.49(12) . . . . ?
C3 C4 C5 C6 -169.27(16) . . . . ?
C7 C4 C5 C6 7.1(3) . . . . ?
Ti1 C4 C5 C6 126.30(18) . . . . ?
C3 C4 C5 Ti1 64.43(12) . . . . ?
C7 C4 C5 Ti1 -119.2(2) . . . . ?
C2 C1 C5 C4 -1.03(19) . . . . ?
C10 C1 C5 C4 -173.66(17) . . . . ?
Ti1 C1 C5 C4 63.53(12) . . . . ?
C2 C1 C5 C6 169.00(17) . . . . ?
C10 C1 C5 C6 -3.6(3) . . . . ?
Ti1 C1 C5 C6 -126.44(18) . . . . ?
C2 C1 C5 Ti1 -64.56(11) . . . . ?
C10 C1 C5 Ti1 122.81(18) . . . . ?
C15 C11 C12 C13 -1.27(19) . . . . ?
C20 C11 C12 C13 169.37(17) . . . . ?
Ti1 C11 C12 C13 -65.00(12) . . . . ?
C15 C11 C12 C19 -174.94(18) . . . . ?
C20 C11 C12 C19 -4.3(3) . . . . ?
Ti1 C11 C12 C19 121.3(2) . . . . ?
C15 C11 C12 Ti1 63.74(12) . . . . ?
C20 C11 C12 Ti1 -125.63(18) . . . . ?
C11 C12 C13 C14 1.07(19) . . . . ?
C19 C12 C13 C14 174.97(18) . . . . ?
Ti1 C12 C13 C14 -64.48(12) . . . . ?
C11 C12 C13 C18 -173.30(17) . . . . ?
C19 C12 C13 C18 0.6(3) . . . . ?
Ti1 C12 C13 C18 121.16(18) . . . . ?
C11 C12 C13 Ti1 65.55(12) . . . . ?
C19 C12 C13 Ti1 -120.55(19) . . . . ?
C12 C13 C14 C15 -0.45(19) . . . . ?
C18 C13 C14 C15 173.93(17) . . . . ?
Ti1 C13 C14 C15 -64.66(12) . . . . ?
C12 C13 C14 C17 -176.44(16) . . . . ?
C18 C13 C14 C17 -2.1(3) . . . . ?
Ti1 C13 C14 C17 119.36(17) . . . . ?
C12 C13 C14 Ti1 64.20(12) . . . . ?
C18 C13 C14 Ti1 -121.41(18) . . . . ?
C12 C11 C15 C14 0.99(19) . . . . ?
C20 C11 C15 C14 -169.73(16) . . . . ?
Ti1 C11 C15 C14 64.32(12) . . . . ?
C12 C11 C15 C16 178.99(17) . . . . ?
C20 C11 C15 C16 8.3(3) . . . . ?
Ti1 C11 C15 C16 -117.67(18) . . . . ?
C12 C11 C15 Ti1 -63.33(12) . . . . ?
C20 C11 C15 Ti1 125.94(18) . . . . ?
C13 C14 C15 C11 -0.33(19) . . . . ?
C17 C14 C15 C11 175.55(17) . . . . ?
Ti1 C14 C15 C11 -64.87(12) . . . . ?
C13 C14 C15 C16 -178.33(18) . . . . ?
C17 C14 C15 C16 -2.5(3) . . . . ?
Ti1 C14 C15 C16 117.13(19) . . . . ?
C13 C14 C15 Ti1 64.54(12) . . . . ?
C17 C14 C15 Ti1 -119.58(18) . . . . ?
C25 C21 C22 C23 -1.58(19) . . . . ?
C30 C21 C22 C23 166.59(17) . . . . ?
Ti2 C21 C22 C23 -64.39(12) . . . . ?
C25 C21 C22 C29 -176.81(18) . . . . ?
C30 C21 C22 C29 -8.6(3) . . . . ?
Ti2 C21 C22 C29 120.38(19) . . . . ?
C25 C21 C22 Ti2 62.82(12) . . . . ?
C30 C21 C22 Ti2 -129.02(17) . . . . ?
C21 C22 C23 C24 1.02(19) . . . . ?
C29 C22 C23 C24 176.34(18) . . . . ?
Ti2 C22 C23 C24 -64.25(12) . . . . ?
C21 C22 C23 C28 -174.20(16) . . . . ?
C29 C22 C23 C28 1.1(3) . . . . ?
Ti2 C22 C23 C28 120.53(17) . . . . ?
C21 C22 C23 Ti2 65.27(12) . . . . ?
C29 C22 C23 Ti2 -119.41(19) . . . . ?
C22 C23 C24 C25 -0.07(19) . . . . ?
C28 C23 C24 C25 175.19(16) . . . . ?
Ti2 C23 C24 C25 -64.86(12) . . . . ?
C22 C23 C24 C27 -175.31(17) . . . . ?
C28 C23 C24 C27 0.0(3) . . . . ?
Ti2 C23 C24 C27 119.90(18) . . . . ?
C22 C23 C24 Ti2 64.79(12) . . . . ?
C28 C23 C24 Ti2 -119.95(17) . . . . ?
C22 C21 C25 C24 1.53(19) . . . . ?
C30 C21 C25 C24 -166.70(16) . . . . ?
Ti2 C21 C25 C24 64.62(12) . . . . ?
C22 C21 C25 C26 173.19(17) . . . . ?
C30 C21 C25 C26 5.0(3) . . . . ?
Ti2 C21 C25 C26 -123.72(18) . . . . ?
C22 C21 C25 Ti2 -63.09(12) . . . . ?
C30 C21 C25 Ti2 128.68(17) . . . . ?
C23 C24 C25 C21 -0.90(19) . . . . ?
C27 C24 C25 C21 174.33(17) . . . . ?
Ti2 C24 C25 C21 -65.76(12) . . . . ?
C23 C24 C25 C26 -172.65(17) . . . . ?
C27 C24 C25 C26 2.6(3) . . . . ?
Ti2 C24 C25 C26 122.49(18) . . . . ?
C23 C24 C25 Ti2 64.86(12) . . . . ?
C27 C24 C25 Ti2 -119.91(18) . . . . ?
C35 C31 C32 C33 -0.5(2) . . . . ?
C40 C31 C32 C33 177.68(19) . . . . ?
Ti2 C31 C32 C33 -64.81(12) . . . . ?
C35 C31 C32 C39 -175.32(18) . . . . ?
C40 C31 C32 C39 2.9(3) . . . . ?
Ti2 C31 C32 C39 120.37(19) . . . . ?
C35 C31 C32 Ti2 64.31(12) . . . . ?
C40 C31 C32 Ti2 -117.5(2) . . . . ?
C31 C32 C33 C34 0.4(2) . . . . ?
C39 C32 C33 C34 175.14(18) . . . . ?
Ti2 C32 C33 C34 -64.47(12) . . . . ?
C31 C32 C33 C38 -169.96(19) . . . . ?
C39 C32 C33 C38 4.8(3) . . . . ?
Ti2 C32 C33 C38 125.2(2) . . . . ?
C31 C32 C33 Ti2 64.84(12) . . . . ?
C39 C32 C33 Ti2 -120.39(19) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C38 C33 C34 C35 169.91(19) . . . . ?
Ti2 C33 C34 C35 -64.24(12) . . . . ?
C32 C33 C34 C37 -171.86(18) . . . . ?
C38 C33 C34 C37 -1.9(3) . . . . ?
Ti2 C33 C34 C37 124.00(19) . . . . ?
C32 C33 C34 Ti2 64.14(12) . . . . ?
C38 C33 C34 Ti2 -125.8(2) . . . . ?
C33 C34 C35 C31 -0.2(2) . . . . ?
C37 C34 C35 C31 171.97(17) . . . . ?
Ti2 C34 C35 C31 -64.41(13) . . . . ?
C33 C34 C35 C36 -177.89(19) . . . . ?
C37 C34 C35 C36 -5.7(3) . . . . ?
Ti2 C34 C35 C36 117.9(2) . . . . ?
C33 C34 C35 Ti2 64.20(12) . . . . ?
C37 C34 C35 Ti2 -123.62(18) . . . . ?
C32 C31 C35 C34 0.4(2) . . . . ?
C40 C31 C35 C34 -177.76(19) . . . . ?
Ti2 C31 C35 C34 64.82(13) . . . . ?
C32 C31 C35 C36 178.10(19) . . . . ?
C40 C31 C35 C36 -0.1(3) . . . . ?
Ti2 C31 C35 C36 -117.5(2) . . . . ?
C32 C31 C35 Ti2 -64.37(12) . . . . ?
C40 C31 C35 Ti2 117.4(2) . . . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.050

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tiebh
_database_code_depnum_ccdc_archive 'CCDC 1545966'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H92.50 Cl0.75 Ti3'
_chemical_formula_weight         984.12

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.2307(16)
_cell_length_b                   8.4988(4)
_cell_length_c                   22.5450(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.619(2)
_cell_angle_gamma                90
_cell_volume                     5670.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    125
_cell_measurement_theta_min      2.5892
_cell_measurement_theta_max      21.6722

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             2125
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.384
_exptl_absorpt_coefficient_mu    0.482
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71667
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6250
_reflns_number_gt                5214
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+14.8082P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6250
_refine_ls_number_parameters     317
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.084
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.16528(2) 0.58013(6) 0.32403(2) 0.03567(15) Uani 1 1 d D . . . .
Cl1 Cl 0.16992(9) 0.3142(3) 0.28815(12) 0.0713(12) Uani 0.366(4) 1 d . . P A 1
H1 H 0.188(2) 0.421(7) 0.285(3) 0.086 Uiso 0.634(4) 1 d D U P A 2
H2 H 0.156(2) 0.376(5) 0.324(3) 0.086 Uiso 0.634(4) 1 d D U P A 2
C1 C 0.11113(8) 0.7888(3) 0.29207(11) 0.0281(5) Uani 1 1 d . . . . .
C2 C 0.13563(8) 0.7811(3) 0.24899(11) 0.0297(5) Uani 1 1 d . . . . .
C3 C 0.12632(8) 0.6343(3) 0.21799(11) 0.0300(5) Uani 1 1 d . . . . .
C4 C 0.09641(8) 0.5501(3) 0.24253(11) 0.0294(5) Uani 1 1 d . . . . .
C5 C 0.08773(8) 0.6451(3) 0.28904(11) 0.0296(5) Uani 1 1 d . . . . .
C6 C 0.05603(11) 0.6064(4) 0.32507(15) 0.0495(7) Uani 1 1 d . . . . .
H6A H 0.0656 0.6620 0.3652 0.074 Uiso 1 1 calc R U . . .
H6B H 0.0565 0.4927 0.3326 0.074 Uiso 1 1 calc R U . . .
H6C H 0.0253 0.6392 0.3009 0.074 Uiso 1 1 calc R U . . .
C7 C 0.07507(12) 0.3934(4) 0.22038(15) 0.0512(8) Uani 1 1 d . . . . .
H7A H 0.0461 0.4094 0.1875 0.077 Uiso 1 1 calc R U . . .
H7B H 0.0701 0.3370 0.2555 0.077 Uiso 1 1 calc R U . . .
H7C H 0.0951 0.3316 0.2037 0.077 Uiso 1 1 calc R U . . .
C8 C 0.14298(11) 0.5813(4) 0.16557(14) 0.0481(7) Uani 1 1 d . . . . .
H8A H 0.1439 0.4661 0.1647 0.072 Uiso 1 1 calc R U . . .
H8B H 0.1734 0.6232 0.1722 0.072 Uiso 1 1 calc R U . . .
H8C H 0.1225 0.6202 0.1256 0.072 Uiso 1 1 calc R U . . .
C9 C 0.16199(11) 0.9127(3) 0.23273(15) 0.0461(7) Uani 1 1 d . . . . .
H9A H 0.1450 0.9554 0.1916 0.069 Uiso 1 1 calc R U . . .
H9B H 0.1912 0.8727 0.2317 0.069 Uiso 1 1 calc R U . . .
H9C H 0.1670 0.9960 0.2643 0.069 Uiso 1 1 calc R U . . .
C10 C 0.10396(10) 0.9332(3) 0.32638(13) 0.0386(6) Uani 1 1 d . . . . .
H10A H 0.1289 1.0071 0.3310 0.058 Uiso 1 1 calc R U . . .
H10B H 0.1030 0.9031 0.3679 0.058 Uiso 1 1 calc R U . . .
H10C H 0.0754 0.9834 0.3026 0.058 Uiso 1 1 calc R U . . .
C11 C 0.20436(8) 0.4868(3) 0.42464(11) 0.0337(5) Uani 1 1 d . . . . .
C12 C 0.23496(8) 0.4871(3) 0.39057(12) 0.0328(5) Uani 1 1 d . . . . .
C13 C 0.24162(9) 0.6442(3) 0.37568(13) 0.0381(6) Uani 1 1 d . . . . .
C14 C 0.21584(10) 0.7419(3) 0.40193(13) 0.0442(7) Uani 1 1 d . . . . .
C15 C 0.19212(10) 0.6428(4) 0.43189(12) 0.0444(7) Uani 1 1 d . . . . .
C16 C 0.16344(15) 0.6951(6) 0.47052(17) 0.0826(14) Uani 1 1 d . . . . .
H16A H 0.1356 0.6327 0.4593 0.124 Uiso 1 1 calc R U . . .
H16B H 0.1558 0.8067 0.4625 0.124 Uiso 1 1 calc R U . . .
H16C H 0.1802 0.6802 0.5150 0.124 Uiso 1 1 calc R U . . .
C17 C 0.21912(15) 0.9187(4) 0.4060(2) 0.0803(14) Uani 1 1 d . . . . .
H17A H 0.2450 0.9488 0.4421 0.120 Uiso 1 1 calc R U . . .
H17B H 0.1914 0.9617 0.4110 0.120 Uiso 1 1 calc R U . . .
H17C H 0.2231 0.9606 0.3676 0.120 Uiso 1 1 calc R U . . .
C18 C 0.27360(13) 0.6987(5) 0.3426(2) 0.0699(11) Uani 1 1 d . . . . .
H18A H 0.3048 0.6846 0.3700 0.105 Uiso 1 1 calc R U . . .
H18B H 0.2682 0.8102 0.3317 0.105 Uiso 1 1 calc R U . . .
H18C H 0.2688 0.6369 0.3043 0.105 Uiso 1 1 calc R U . . .
C19 C 0.25931(12) 0.3468(4) 0.37589(19) 0.0591(9) Uani 1 1 d . . . . .
H19A H 0.2904 0.3444 0.4047 0.089 Uiso 1 1 calc R U . . .
H19B H 0.2598 0.3546 0.3327 0.089 Uiso 1 1 calc R U . . .
H19C H 0.2436 0.2502 0.3807 0.089 Uiso 1 1 calc R U . . .
C20 C 0.18923(12) 0.3434(4) 0.45223(16) 0.0579(9) Uani 1 1 d . . . . .
H20A H 0.2106 0.3226 0.4939 0.087 Uiso 1 1 calc R U . . .
H20B H 0.1881 0.2524 0.4251 0.087 Uiso 1 1 calc R U . . .
H20C H 0.1591 0.3623 0.4556 0.087 Uiso 1 1 calc R U . . .
Ti2 Ti 0.0000 1.0000 0.5000 0.03542(18) Uani 1 2 d S . P . .
C21 C 0.04304(8) 1.0504(3) 0.43350(11) 0.0259(5) Uani 1 1 d . . . . .
C22 C 0.00967(8) 0.9383(3) 0.40365(11) 0.0279(5) Uani 1 1 d . . . . .
C23 C 0.01732(8) 0.8006(3) 0.44092(11) 0.0263(5) Uani 1 1 d . . . . .
C24 C 0.05608(8) 0.8271(3) 0.49398(11) 0.0285(5) Uani 1 1 d . . . . .
C25 C 0.07201(8) 0.9812(3) 0.48922(11) 0.0285(5) Uani 1 1 d . . . . .
C26 C 0.11376(10) 1.0562(4) 0.53277(15) 0.0510(8) Uani 1 1 d . . . . .
H26A H 0.1213 1.0064 0.5740 0.076 Uiso 1 1 calc R U . . .
H26B H 0.1083 1.1687 0.5367 0.076 Uiso 1 1 calc R U . . .
H26C H 0.1389 1.0426 0.5161 0.076 Uiso 1 1 calc R U . . .
C27 C 0.07686(11) 0.7097(4) 0.54507(15) 0.0514(8) Uani 1 1 d . . . . .
H27A H 0.0900 0.6228 0.5281 0.077 Uiso 1 1 calc R U . . .
H27B H 0.0535 0.6686 0.5614 0.077 Uiso 1 1 calc R U . . .
H27C H 0.1005 0.7612 0.5789 0.077 Uiso 1 1 calc R U . . .
C28 C -0.00936(10) 0.6505(3) 0.42697(14) 0.0433(7) Uani 1 1 d . . . . .
H28A H -0.0358 0.6649 0.3897 0.065 Uiso 1 1 calc R U . . .
H28B H -0.0193 0.6227 0.4627 0.065 Uiso 1 1 calc R U . . .
H28C H 0.0096 0.5660 0.4194 0.065 Uiso 1 1 calc R U . . .
C29 C -0.02613(11) 0.9588(4) 0.34104(14) 0.0504(7) Uani 1 1 d . . . . .
H29A H -0.0366 1.0682 0.3364 0.076 Uiso 1 1 calc R U . . .
H29B H -0.0516 0.8887 0.3383 0.076 Uiso 1 1 calc R U . . .
H29C H -0.0135 0.9329 0.3077 0.076 Uiso 1 1 calc R U . . .
C30 C 0.04893(10) 1.2104(3) 0.40836(14) 0.0413(6) Uani 1 1 d . . . . .
H30A H 0.0710 1.2038 0.3858 0.062 Uiso 1 1 calc R U . . .
H30B H 0.0597 1.2849 0.4432 0.062 Uiso 1 1 calc R U . . .
H30C H 0.0199 1.2467 0.3797 0.062 Uiso 1 1 calc R U . . .


_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 C11 2.344(2) . ?
Ti1 C12 2.351(2) . ?
Ti1 C4 2.355(2) . ?
Ti1 C3 2.356(2) . ?
Ti1 C13 2.359(3) . ?
Ti1 C5 2.361(2) . ?
Ti1 C15 2.366(3) . ?
Ti1 C2 2.374(2) . ?
Ti1 C14 2.387(3) . ?
Ti1 C1 2.397(2) . ?
Ti1 Cl1 2.420(2) . ?
Ti1 H1 1.88(4) . ?
Ti1 H2 1.76(4) . ?
C1 C5 1.414(3) . ?
C1 C2 1.417(3) . ?
C1 C10 1.505(3) . ?
C2 C3 1.415(3) . ?
C2 C9 1.502(4) . ?
C3 C4 1.422(3) . ?
C3 C8 1.504(3) . ?
C4 C5 1.416(3) . ?
C4 C7 1.501(4) . ?
C5 C6 1.504(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.404(4) . ?
C11 C12 1.404(4) . ?
C11 C20 1.511(4) . ?
C12 C13 1.408(4) . ?
C12 C19 1.507(4) . ?
C13 C14 1.411(4) . ?
C13 C18 1.498(4) . ?
C14 C15 1.426(5) . ?
C14 C17 1.507(4) . ?
C15 C16 1.502(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Ti2 C24 2.323(2) 5_576 ?
Ti2 C24 2.323(2) . ?
Ti2 C23 2.323(2) . ?
Ti2 C23 2.323(2) 5_576 ?
Ti2 C25 2.343(2) 5_576 ?
Ti2 C25 2.343(2) . ?
Ti2 C22 2.346(2) 5_576 ?
Ti2 C22 2.346(2) . ?
Ti2 C21 2.350(2) . ?
Ti2 C21 2.351(2) 5_576 ?
C21 C22 1.414(3) . ?
C21 C25 1.420(3) . ?
C21 C30 1.507(3) . ?
C22 C23 1.416(3) . ?
C22 C29 1.505(3) . ?
C23 C24 1.422(3) . ?
C23 C28 1.501(3) . ?
C24 C25 1.417(3) . ?
C24 C27 1.505(4) . ?
C25 C26 1.501(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
C11 Ti1 C12 34.81(9) . . ?
C11 Ti1 C4 141.44(9) . . ?
C12 Ti1 C4 152.92(9) . . ?
C11 Ti1 C3 171.33(9) . . ?
C12 Ti1 C3 141.84(9) . . ?
C4 Ti1 C3 35.13(8) . . ?
C11 Ti1 C13 57.90(9) . . ?
C12 Ti1 C13 34.79(9) . . ?
C4 Ti1 C13 159.69(10) . . ?
C3 Ti1 C13 124.69(9) . . ?
C11 Ti1 C5 124.33(9) . . ?
C12 Ti1 C5 159.03(9) . . ?
C4 Ti1 C5 34.96(8) . . ?
C3 Ti1 C5 58.19(8) . . ?
C13 Ti1 C5 151.46(9) . . ?
C11 Ti1 C15 34.69(10) . . ?
C12 Ti1 C15 57.86(9) . . ?
C4 Ti1 C15 139.63(10) . . ?
C3 Ti1 C15 153.84(10) . . ?
C13 Ti1 C15 58.00(10) . . ?
C5 Ti1 C15 106.24(9) . . ?
C11 Ti1 C2 153.76(9) . . ?
C12 Ti1 C2 140.14(9) . . ?
C4 Ti1 C2 58.04(8) . . ?
C3 Ti1 C2 34.80(8) . . ?
C13 Ti1 C2 106.78(9) . . ?
C5 Ti1 C2 57.90(8) . . ?
C15 Ti1 C2 119.98(10) . . ?
C11 Ti1 C14 57.67(10) . . ?
C12 Ti1 C14 57.59(9) . . ?
C4 Ti1 C14 149.49(9) . . ?
C3 Ti1 C14 129.81(10) . . ?
C13 Ti1 C14 34.60(10) . . ?
C5 Ti1 C14 118.58(10) . . ?
C15 Ti1 C14 34.91(11) . . ?
C2 Ti1 C14 97.23(9) . . ?
C11 Ti1 C1 129.83(9) . . ?
C12 Ti1 C1 149.43(9) . . ?
C4 Ti1 C1 57.63(8) . . ?
C3 Ti1 C1 57.61(8) . . ?
C13 Ti1 C1 118.85(9) . . ?
C5 Ti1 C1 34.58(8) . . ?
C15 Ti1 C1 97.27(9) . . ?
C2 Ti1 C1 34.54(8) . . ?
C14 Ti1 C1 91.86(9) . . ?
C11 Ti1 Cl1 86.51(9) . . ?
C12 Ti1 Cl1 75.95(8) . . ?
C4 Ti1 Cl1 77.01(8) . . ?
C3 Ti1 Cl1 84.83(8) . . ?
C13 Ti1 Cl1 102.80(9) . . ?
C5 Ti1 Cl1 105.73(9) . . ?
C15 Ti1 Cl1 120.97(10) . . ?
C2 Ti1 Cl1 119.02(8) . . ?
C14 Ti1 Cl1 133.44(9) . . ?
C1 Ti1 Cl1 134.60(8) . . ?
C11 Ti1 H1 93(2) . . ?
C12 Ti1 H1 69(2) . . ?
C4 Ti1 H1 87(2) . . ?
C3 Ti1 H1 79(2) . . ?
C13 Ti1 H1 85(2) . . ?
C5 Ti1 H1 121(2) . . ?
C15 Ti1 H1 126(2) . . ?
C2 Ti1 H1 108(2) . . ?
C14 Ti1 H1 120(2) . . ?
C1 Ti1 H1 137(2) . . ?
C11 Ti1 H2 73(2) . . ?
C12 Ti1 H2 78(2) . . ?
C4 Ti1 H2 77(2) . . ?
C3 Ti1 H2 99(2) . . ?
C13 Ti1 H2 112(2) . . ?
C5 Ti1 H2 95(2) . . ?
C15 Ti1 H2 103(2) . . ?
C2 Ti1 H2 133(2) . . ?
C14 Ti1 H2 130(2) . . ?
C1 Ti1 H2 129(2) . . ?
H1 Ti1 H2 51(3) . . ?
C5 C1 C2 108.1(2) . . ?
C5 C1 C10 124.7(2) . . ?
C2 C1 C10 126.3(2) . . ?
C5 C1 Ti1 71.30(13) . . ?
C2 C1 Ti1 71.84(13) . . ?
C10 C1 Ti1 130.94(17) . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 C9 125.4(2) . . ?
C1 C2 C9 126.2(2) . . ?
C3 C2 Ti1 71.88(14) . . ?
C1 C2 Ti1 73.62(14) . . ?
C9 C2 Ti1 126.16(19) . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 C8 125.7(2) . . ?
C4 C3 C8 126.2(2) . . ?
C2 C3 Ti1 73.32(13) . . ?
C4 C3 Ti1 72.39(13) . . ?
C8 C3 Ti1 122.87(19) . . ?
C5 C4 C3 107.8(2) . . ?
C5 C4 C7 125.6(2) . . ?
C3 C4 C7 126.4(2) . . ?
C5 C4 Ti1 72.76(13) . . ?
C3 C4 Ti1 72.48(13) . . ?
C7 C4 Ti1 123.61(19) . . ?
C1 C5 C4 108.1(2) . . ?
C1 C5 C6 125.6(2) . . ?
C4 C5 C6 126.2(2) . . ?
C1 C5 Ti1 74.13(13) . . ?
C4 C5 Ti1 72.28(14) . . ?
C6 C5 Ti1 123.41(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.6(2) . . ?
C15 C11 C20 125.5(3) . . ?
C12 C11 C20 125.7(3) . . ?
C15 C11 Ti1 73.50(15) . . ?
C12 C11 Ti1 72.84(14) . . ?
C20 C11 Ti1 122.5(2) . . ?
C11 C12 C13 108.1(2) . . ?
C11 C12 C19 126.7(2) . . ?
C13 C12 C19 125.1(3) . . ?
C11 C12 Ti1 72.35(14) . . ?
C13 C12 Ti1 72.91(15) . . ?
C19 C12 Ti1 123.7(2) . . ?
C12 C13 C14 108.1(2) . . ?
C12 C13 C18 125.8(3) . . ?
C14 C13 C18 125.9(3) . . ?
C12 C13 Ti1 72.30(15) . . ?
C14 C13 Ti1 73.79(16) . . ?
C18 C13 Ti1 123.7(2) . . ?
C13 C14 C15 107.7(2) . . ?
C13 C14 C17 125.1(3) . . ?
C15 C14 C17 126.5(3) . . ?
C13 C14 Ti1 71.61(15) . . ?
C15 C14 Ti1 71.75(15) . . ?
C17 C14 Ti1 129.5(2) . . ?
C11 C15 C14 107.5(2) . . ?
C11 C15 C16 125.6(3) . . ?
C14 C15 C16 126.6(3) . . ?
C11 C15 Ti1 71.81(15) . . ?
C14 C15 Ti1 73.33(15) . . ?
C16 C15 Ti1 125.6(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 Ti2 C24 180.0 5_576 . ?
C24 Ti2 C23 144.36(8) 5_576 . ?
C24 Ti2 C23 35.64(8) . . ?
C24 Ti2 C23 35.64(8) 5_576 5_576 ?
C24 Ti2 C23 144.36(8) . 5_576 ?
C23 Ti2 C23 180.0 . 5_576 ?
C24 Ti2 C25 35.35(8) 5_576 5_576 ?
C24 Ti2 C25 144.65(8) . 5_576 ?
C23 Ti2 C25 121.07(8) . 5_576 ?
C23 Ti2 C25 58.93(8) 5_576 5_576 ?
C24 Ti2 C25 144.65(8) 5_576 . ?
C24 Ti2 C25 35.35(8) . . ?
C23 Ti2 C25 58.93(8) . . ?
C23 Ti2 C25 121.07(8) 5_576 . ?
C25 Ti2 C25 180.0 5_576 . ?
C24 Ti2 C22 58.81(8) 5_576 5_576 ?
C24 Ti2 C22 121.19(8) . 5_576 ?
C23 Ti2 C22 144.71(8) . 5_576 ?
C23 Ti2 C22 35.29(8) 5_576 5_576 ?
C25 Ti2 C22 58.47(8) 5_576 5_576 ?
C25 Ti2 C22 121.53(8) . 5_576 ?
C24 Ti2 C22 121.19(8) 5_576 . ?
C24 Ti2 C22 58.81(8) . . ?
C23 Ti2 C22 35.30(8) . . ?
C23 Ti2 C22 144.71(8) 5_576 . ?
C25 Ti2 C22 121.53(8) 5_576 . ?
C25 Ti2 C22 58.47(8) . . ?
C22 Ti2 C22 180.0 5_576 . ?
C24 Ti2 C21 121.15(8) 5_576 . ?
C24 Ti2 C21 58.85(8) . . ?
C23 Ti2 C21 58.81(8) . . ?
C23 Ti2 C21 121.19(8) 5_576 . ?
C25 Ti2 C21 144.78(8) 5_576 . ?
C25 Ti2 C21 35.23(8) . . ?
C22 Ti2 C21 144.96(8) 5_576 . ?
C22 Ti2 C21 35.04(8) . . ?
C24 Ti2 C21 58.85(8) 5_576 5_576 ?
C24 Ti2 C21 121.15(8) . 5_576 ?
C23 Ti2 C21 121.19(8) . 5_576 ?
C23 Ti2 C21 58.81(8) 5_576 5_576 ?
C25 Ti2 C21 35.22(8) 5_576 5_576 ?
C25 Ti2 C21 144.77(8) . 5_576 ?
C22 Ti2 C21 35.04(8) 5_576 5_576 ?
C22 Ti2 C21 144.96(8) . 5_576 ?
C21 Ti2 C21 180.00(7) . 5_576 ?
C22 C21 C25 107.8(2) . . ?
C22 C21 C30 126.1(2) . . ?
C25 C21 C30 125.9(2) . . ?
C22 C21 Ti2 72.30(13) . . ?
C25 C21 Ti2 72.11(13) . . ?
C30 C21 Ti2 124.61(16) . . ?
C21 C22 C23 108.4(2) . . ?
C21 C22 C29 125.6(2) . . ?
C23 C22 C29 125.9(2) . . ?
C21 C22 Ti2 72.66(13) . . ?
C23 C22 Ti2 71.48(13) . . ?
C29 C22 Ti2 124.45(19) . . ?
C22 C23 C24 107.8(2) . . ?
C22 C23 C28 126.9(2) . . ?
C24 C23 C28 125.3(2) . . ?
C22 C23 Ti2 73.22(13) . . ?
C24 C23 Ti2 72.16(13) . . ?
C28 C23 Ti2 121.63(17) . . ?
C25 C24 C23 107.9(2) . . ?
C25 C24 C27 126.5(2) . . ?
C23 C24 C27 125.6(2) . . ?
C25 C24 Ti2 73.12(14) . . ?
C23 C24 Ti2 72.20(13) . . ?
C27 C24 Ti2 121.56(18) . . ?
C24 C25 C21 108.1(2) . . ?
C24 C25 C26 126.6(2) . . ?
C21 C25 C26 125.3(2) . . ?
C24 C25 Ti2 71.53(13) . . ?
C21 C25 Ti2 72.66(13) . . ?
C26 C25 Ti2 124.41(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
C5 C1 C2 C3 1.7(3) . . . . ?
C10 C1 C2 C3 -167.9(2) . . . . ?
Ti1 C1 C2 C3 64.14(17) . . . . ?
C5 C1 C2 C9 174.4(3) . . . . ?
C10 C1 C2 C9 4.8(4) . . . . ?
Ti1 C1 C2 C9 -123.2(3) . . . . ?
C5 C1 C2 Ti1 -62.46(17) . . . . ?
C10 C1 C2 Ti1 127.9(2) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C9 C2 C3 C4 -173.5(3) . . . . ?
Ti1 C2 C3 C4 64.58(17) . . . . ?
C1 C2 C3 C8 175.9(3) . . . . ?
C9 C2 C3 C8 3.1(4) . . . . ?
Ti1 C2 C3 C8 -118.8(3) . . . . ?
C1 C2 C3 Ti1 -65.28(17) . . . . ?
C9 C2 C3 Ti1 121.9(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C8 C3 C4 C5 -177.1(3) . . . . ?
Ti1 C3 C4 C5 64.65(17) . . . . ?
C2 C3 C4 C7 175.6(3) . . . . ?
C8 C3 C4 C7 -1.0(4) . . . . ?
Ti1 C3 C4 C7 -119.2(3) . . . . ?
C2 C3 C4 Ti1 -65.19(17) . . . . ?
C8 C3 C4 Ti1 118.2(3) . . . . ?
C2 C1 C5 C4 -2.0(3) . . . . ?
C10 C1 C5 C4 167.8(2) . . . . ?
Ti1 C1 C5 C4 -64.82(17) . . . . ?
C2 C1 C5 C6 -177.2(3) . . . . ?
C10 C1 C5 C6 -7.4(4) . . . . ?
Ti1 C1 C5 C6 120.0(3) . . . . ?
C2 C1 C5 Ti1 62.82(17) . . . . ?
C10 C1 C5 Ti1 -127.4(2) . . . . ?
C3 C4 C5 C1 1.6(3) . . . . ?
C7 C4 C5 C1 -174.6(2) . . . . ?
Ti1 C4 C5 C1 66.04(17) . . . . ?
C3 C4 C5 C6 176.7(3) . . . . ?
C7 C4 C5 C6 0.5(4) . . . . ?
Ti1 C4 C5 C6 -118.8(3) . . . . ?
C3 C4 C5 Ti1 -64.47(17) . . . . ?
C7 C4 C5 Ti1 119.4(3) . . . . ?
C15 C11 C12 C13 -0.7(3) . . . . ?
C20 C11 C12 C13 -177.3(3) . . . . ?
Ti1 C11 C12 C13 64.64(18) . . . . ?
C15 C11 C12 C19 175.4(3) . . . . ?
C20 C11 C12 C19 -1.3(5) . . . . ?
Ti1 C11 C12 C19 -119.3(3) . . . . ?
C15 C11 C12 Ti1 -65.30(18) . . . . ?
C20 C11 C12 Ti1 118.0(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C19 C12 C13 C14 -174.8(3) . . . . ?
Ti1 C12 C13 C14 65.64(19) . . . . ?
C11 C12 C13 C18 176.5(3) . . . . ?
C19 C12 C13 C18 0.4(5) . . . . ?
Ti1 C12 C13 C18 -119.2(3) . . . . ?
C11 C12 C13 Ti1 -64.27(18) . . . . ?
C19 C12 C13 Ti1 119.6(3) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C18 C13 C14 C15 -176.7(3) . . . . ?
Ti1 C13 C14 C15 63.11(19) . . . . ?
C12 C13 C14 C17 169.5(3) . . . . ?
C18 C13 C14 C17 -5.6(5) . . . . ?
Ti1 C13 C14 C17 -125.8(3) . . . . ?
C12 C13 C14 Ti1 -64.66(19) . . . . ?
C18 C13 C14 Ti1 120.2(3) . . . . ?
C12 C11 C15 C14 -0.3(3) . . . . ?
C20 C11 C15 C14 176.4(3) . . . . ?
Ti1 C11 C15 C14 -65.17(18) . . . . ?
C12 C11 C15 C16 -174.0(3) . . . . ?
C20 C11 C15 C16 2.7(5) . . . . ?
Ti1 C11 C15 C16 121.2(3) . . . . ?
C12 C11 C15 Ti1 64.87(18) . . . . ?
C20 C11 C15 Ti1 -118.4(3) . . . . ?
C13 C14 C15 C11 1.1(3) . . . . ?
C17 C14 C15 C11 -169.8(3) . . . . ?
Ti1 C14 C15 C11 64.16(18) . . . . ?
C13 C14 C15 C16 174.7(3) . . . . ?
C17 C14 C15 C16 3.8(5) . . . . ?
Ti1 C14 C15 C16 -122.3(3) . . . . ?
C13 C14 C15 Ti1 -63.02(19) . . . . ?
C17 C14 C15 Ti1 126.0(3) . . . . ?
C25 C21 C22 C23 0.8(3) . . . . ?
C30 C21 C22 C23 176.7(2) . . . . ?
Ti2 C21 C22 C23 -62.97(16) . . . . ?
C25 C21 C22 C29 -175.8(3) . . . . ?
C30 C21 C22 C29 0.0(4) . . . . ?
Ti2 C21 C22 C29 120.4(3) . . . . ?
C25 C21 C22 Ti2 63.81(16) . . . . ?
C30 C21 C22 Ti2 -120.3(2) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C29 C22 C23 C24 176.0(3) . . . . ?
Ti2 C22 C23 C24 -64.36(16) . . . . ?
C21 C22 C23 C28 -179.0(2) . . . . ?
C29 C22 C23 C28 -2.3(4) . . . . ?
Ti2 C22 C23 C28 117.3(2) . . . . ?
C21 C22 C23 Ti2 63.73(16) . . . . ?
C29 C22 C23 Ti2 -119.6(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C28 C23 C24 C25 178.6(2) . . . . ?
Ti2 C23 C24 C25 -64.88(16) . . . . ?
C22 C23 C24 C27 -178.4(2) . . . . ?
C28 C23 C24 C27 -0.1(4) . . . . ?
Ti2 C23 C24 C27 116.5(3) . . . . ?
C22 C23 C24 Ti2 65.06(16) . . . . ?
C28 C23 C24 Ti2 -116.6(2) . . . . ?
C23 C24 C25 C21 0.3(3) . . . . ?
C27 C24 C25 C21 178.9(2) . . . . ?
Ti2 C24 C25 C21 -63.94(16) . . . . ?
C23 C24 C25 C26 -176.1(3) . . . . ?
C27 C24 C25 C26 2.5(4) . . . . ?
Ti2 C24 C25 C26 119.6(3) . . . . ?
C23 C24 C25 Ti2 64.28(16) . . . . ?
C27 C24 C25 Ti2 -117.1(3) . . . . ?
C22 C21 C25 C24 -0.7(3) . . . . ?
C30 C21 C25 C24 -176.6(2) . . . . ?
Ti2 C21 C25 C24 63.21(16) . . . . ?
C22 C21 C25 C26 175.8(2) . . . . ?
C30 C21 C25 C26 -0.1(4) . . . . ?
Ti2 C21 C25 C26 -120.3(3) . . . . ?
C22 C21 C25 Ti2 -63.94(16) . . . . ?
C30 C21 C25 Ti2 120.2(2) . . . . ?

_refine_diff_density_max         1.182
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.061

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tbutimeh1
_database_code_depnum_ccdc_archive 'CCDC 1545967'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H86 Ti2'
_chemical_formula_sum            'C52 H86 Ti2'
_chemical_formula_weight         807.01

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'
Ti Ti 0.2776 0.4457 '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'

_space_group_crystal_system      Triclinic
_symmetry_cell_setting           Triclinic
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6546(3)
_cell_length_b                   17.0780(5)
_cell_length_c                   17.4546(6)
_cell_angle_alpha                66.0210(10)
_cell_angle_beta                 88.0080(10)
_cell_angle_gamma                88.7080(10)
_cell_volume                     2355.67(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.3957
_cell_measurement_theta_max      27.5572

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          1.11
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6841
_exptl_absorpt_correction_T_max  0.8508

_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_measurement_device_type  'Bruker Nonius with APEX II detector'
_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            21971
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10747
_reflns_number_gt                8515
_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)+(0.0511P)²+0.7464P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10747
_refine_ls_number_parameters     587
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.030
_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 0.49448(3) 0.173430(19) 0.242728(17) 0.02163(8) Uani 1 1 d . . .
H1M H 0.7038(19) 0.2012(11) 0.2282(11) 0.023(4) Uiso 1 1 d . . .
C1 C 0.4025(2) 0.27333(11) 0.11360(10) 0.0268(4) Uani 1 1 d . . .
C2 C 0.29071(19) 0.20904(13) 0.14577(11) 0.0305(4) Uani 1 1 d . . .
C3 C 0.3576(2) 0.13096(11) 0.15082(11) 0.0302(4) Uani 1 1 d . . .
C4 C 0.5144(2) 0.14635(11) 0.12116(10) 0.0261(4) Uani 1 1 d . A .
C5 C 0.54045(19) 0.23606(11) 0.09697(10) 0.0237(3) Uani 1 1 d . . .
C6 C 0.6777(3) 0.29012(16) 0.05279(14) 0.0539(6) Uani 1 1 d . . .
H6A H 0.6621 0.3483 0.0498 0.081 Uiso 1 1 calc R . .
H6B H 0.6891 0.2923 -0.0041 0.081 Uiso 1 1 calc R . .
H6C H 0.7713 0.2650 0.0839 0.081 Uiso 1 1 calc R . .
C7 C 0.6318(3) 0.08033(14) 0.11426(13) 0.0438(5) Uani 1 1 d D . .
C8 C 0.6026(12) 0.0595(5) 0.0408(4) 0.073(3) Uani 0.589(5) 1 d PD A 1
H8A H 0.6810 0.0185 0.0377 0.110 Uiso 0.589(5) 1 calc PR A 1
H8B H 0.6078 0.1120 -0.0108 0.110 Uiso 0.589(5) 1 calc PR A 1
H8C H 0.4998 0.0343 0.0474 0.110 Uiso 0.589(5) 1 calc PR A 1
C9 C 0.8059(4) 0.1222(3) 0.0860(3) 0.0650(15) Uani 0.589(5) 1 d PD A 1
H9A H 0.8377 0.1465 0.1250 0.098 Uiso 0.589(5) 1 calc PR A 1
H9B H 0.8033 0.1675 0.0291 0.098 Uiso 0.589(5) 1 calc PR A 1
H9C H 0.8797 0.0774 0.0871 0.098 Uiso 0.589(5) 1 calc PR A 1
C10 C 0.6574(6) 0.0044(3) 0.1924(3) 0.0582(15) Uani 0.589(5) 1 d PD A 1
H10A H 0.7382 -0.0319 0.1826 0.087 Uiso 0.589(5) 1 calc PR A 1
H10B H 0.5613 -0.0281 0.2108 0.087 Uiso 0.589(5) 1 calc PR A 1
H10C H 0.6898 0.0225 0.2359 0.087 Uiso 0.589(5) 1 calc PR A 1
C11 C 0.5434(8) -0.0156(3) 0.1541(4) 0.0501(17) Uani 0.411(5) 1 d PD A 2
H11A H 0.6161 -0.0600 0.1529 0.075 Uiso 0.411(5) 1 calc PR A 2
H11B H 0.4540 -0.0135 0.1204 0.075 Uiso 0.411(5) 1 calc PR A 2
H11C H 0.5088 -0.0291 0.2121 0.075 Uiso 0.411(5) 1 calc PR A 2
C12 C 0.7590(7) 0.0658(4) 0.1673(4) 0.057(2) Uani 0.411(5) 1 d PD A 2
H12A H 0.7214 0.0562 0.2240 0.085 Uiso 0.411(5) 1 calc PR A 2
H12B H 0.8265 0.1159 0.1456 0.085 Uiso 0.411(5) 1 calc PR A 2
H12C H 0.8173 0.0153 0.1691 0.085 Uiso 0.411(5) 1 calc PR A 2
C13 C 0.6446(16) 0.0941(6) 0.0256(7) 0.066(4) Uani 0.411(5) 1 d PD A 2
H13A H 0.6937 0.1494 -0.0069 0.100 Uiso 0.411(5) 1 calc PR A 2
H13B H 0.5412 0.0939 0.0045 0.100 Uiso 0.411(5) 1 calc PR A 2
H13C H 0.7075 0.0481 0.0202 0.100 Uiso 0.411(5) 1 calc PR A 2
C14 C 0.2644(3) 0.05048(16) 0.17549(15) 0.0676(8) Uani 1 1 d . . .
H14A H 0.3319 0.0037 0.1752 0.101 Uiso 0.50 1 calc PR . .
H14B H 0.1819 0.0603 0.1354 0.101 Uiso 0.50 1 calc PR . .
H14C H 0.2187 0.0351 0.2318 0.101 Uiso 0.50 1 calc PR . .
H14D H 0.1565 0.0623 0.1864 0.101 Uiso 0.50 1 calc PR . .
H14E H 0.3065 0.0058 0.2262 0.101 Uiso 0.50 1 calc PR . .
H14F H 0.2697 0.0310 0.1298 0.101 Uiso 0.50 1 calc PR . .
C15 C 0.1227(2) 0.2257(2) 0.16015(14) 0.0637(8) Uani 1 1 d . . .
H15A H 0.0722 0.2525 0.1061 0.096 Uiso 1 1 calc R . .
H15B H 0.1147 0.2641 0.1894 0.096 Uiso 1 1 calc R . .
H15C H 0.0719 0.1714 0.1944 0.096 Uiso 1 1 calc R . .
C16 C 0.3756(3) 0.36628(13) 0.09553(14) 0.0535(6) Uani 1 1 d . . .
H16A H 0.4730 0.3921 0.1000 0.080 Uiso 1 1 calc R . .
H16B H 0.2992 0.3713 0.1361 0.080 Uiso 1 1 calc R . .
H16C H 0.3370 0.3961 0.0387 0.080 Uiso 1 1 calc R . .
C17 C 0.53745(18) 0.19302(10) 0.36630(9) 0.0204(3) Uani 1 1 d . . .
C18 C 0.37371(18) 0.19426(10) 0.35702(10) 0.0221(3) Uani 1 1 d . . .
C19 C 0.32865(18) 0.11238(10) 0.36361(10) 0.0227(3) Uani 1 1 d . . .
C20 C 0.46237(19) 0.05959(10) 0.37725(10) 0.0218(3) Uani 1 1 d . . .
C21 C 0.59015(17) 0.10861(10) 0.37967(9) 0.0203(3) Uani 1 1 d . . .
C22 C 0.7498(2) 0.06904(13) 0.39836(12) 0.0358(4) Uani 1 1 d . . .
H22A H 0.7457 0.0087 0.4070 0.054 Uiso 1 1 calc R . .
H22B H 0.7866 0.0729 0.4492 0.054 Uiso 1 1 calc R . .
H22C H 0.8207 0.0998 0.3511 0.054 Uiso 1 1 calc R . .
C23 C 0.4647(2) -0.03449(11) 0.39550(12) 0.0344(4) Uani 1 1 d . . .
H23A H 0.5470 -0.0463 0.3616 0.052 Uiso 1 1 calc R . .
H23B H 0.3648 -0.0506 0.3816 0.052 Uiso 1 1 calc R . .
H23C H 0.4836 -0.0678 0.4551 0.052 Uiso 1 1 calc R . .
C24 C 0.1645(2) 0.08258(13) 0.37011(12) 0.0366(4) Uani 1 1 d . . .
H24A H 0.1606 0.0356 0.3517 0.055 Uiso 1 1 calc R . .
H24B H 0.0993 0.1302 0.3344 0.055 Uiso 1 1 calc R . .
H24C H 0.1267 0.0625 0.4285 0.055 Uiso 1 1 calc R . .
C25 C 0.2566(2) 0.26319(13) 0.35117(13) 0.0380(5) Uani 1 1 d . . .
H25A H 0.3103 0.3147 0.3470 0.057 Uiso 0.50 1 calc PR . .
H25B H 0.1886 0.2428 0.4014 0.057 Uiso 0.50 1 calc PR . .
H25C H 0.1947 0.2768 0.3013 0.057 Uiso 0.50 1 calc PR . .
H25D H 0.1521 0.2415 0.3528 0.057 Uiso 0.50 1 calc PR . .
H25E H 0.2738 0.3134 0.2984 0.057 Uiso 0.50 1 calc PR . .
H25F H 0.2677 0.2794 0.3985 0.057 Uiso 0.50 1 calc PR . .
C26 C 0.6304(2) 0.26908(12) 0.36545(11) 0.0312(4) Uani 1 1 d . . .
C27 C 0.5975(3) 0.35118(13) 0.28866(14) 0.0499(6) Uani 1 1 d . . .
H27A H 0.6575 0.3982 0.2908 0.075 Uiso 1 1 calc R . .
H27B H 0.4870 0.3652 0.2881 0.075 Uiso 1 1 calc R . .
H27C H 0.6268 0.3429 0.2377 0.075 Uiso 1 1 calc R . .
C28 C 0.8051(2) 0.25502(16) 0.36654(16) 0.0516(6) Uani 1 1 d . . .
H28A H 0.8384 0.2426 0.3184 0.077 Uiso 1 1 calc R . .
H28B H 0.8326 0.2066 0.4186 0.077 Uiso 1 1 calc R . .
H28C H 0.8567 0.3068 0.3633 0.077 Uiso 1 1 calc R . .
C29 C 0.5847(3) 0.28306(15) 0.44526(14) 0.0543(6) Uani 1 1 d . . .
H29A H 0.6108 0.2316 0.4950 0.081 Uiso 1 1 calc R . .
H29B H 0.4732 0.2943 0.4461 0.081 Uiso 1 1 calc R . .
H29C H 0.6410 0.3321 0.4454 0.081 Uiso 1 1 calc R . .
Ti2 Ti 0.15131(3) 0.335425(18) 0.746304(18) 0.02050(8) Uani 1 1 d . . .
O100 O -0.0802(15) 0.3373(8) 0.7593(9) 0.049(4) Uiso 0.145(7) 1 d P B 1
H100 H -0.068(3) 0.3434(16) 0.7296(18) 0.021(8) Uiso 0.855(7) 1 d P B 2
C30 C 0.13205(18) 0.45818(10) 0.77739(10) 0.0199(3) Uani 1 1 d . B .
C31 C 0.29120(18) 0.43302(11) 0.78413(10) 0.0223(3) Uani 1 1 d . B .
C32 C 0.34844(18) 0.44210(11) 0.70372(10) 0.0243(3) Uani 1 1 d . B .
C33 C 0.22628(19) 0.47219(10) 0.64679(10) 0.0239(3) Uani 1 1 d . B .
C34 C 0.09300(18) 0.48378(10) 0.69115(10) 0.0213(3) Uani 1 1 d . B .
C35 C -0.0535(2) 0.52305(12) 0.64649(12) 0.0341(4) Uani 1 1 d . . .
H35A H -0.0699 0.5798 0.6470 0.051 Uiso 1 1 calc R B .
H35B H -0.1412 0.4863 0.6751 0.051 Uiso 1 1 calc R . .
H35C H -0.0446 0.5286 0.5884 0.051 Uiso 1 1 calc R . .
C36 C 0.2435(2) 0.49648(12) 0.55370(11) 0.0344(4) Uani 1 1 d . . .
H36A H 0.2700 0.5573 0.5253 0.052 Uiso 1 1 calc R B .
H36B H 0.1458 0.4864 0.5325 0.052 Uiso 1 1 calc R . .
H36C H 0.3257 0.4616 0.5428 0.052 Uiso 1 1 calc R . .
C37 C 0.5147(2) 0.43858(14) 0.67730(13) 0.0386(5) Uani 1 1 d . . .
H37A H 0.5218 0.4119 0.6371 0.058 Uiso 1 1 calc R B .
H37B H 0.5750 0.4047 0.7266 0.058 Uiso 1 1 calc R . .
H37C H 0.5558 0.4969 0.6510 0.058 Uiso 1 1 calc R . .
C38 C 0.3953(2) 0.41114(13) 0.85771(12) 0.0347(4) Uani 1 1 d . . .
H38A H 0.5026 0.4071 0.8397 0.052 Uiso 1 1 calc R B .
H38B H 0.3644 0.3561 0.9021 0.052 Uiso 1 1 calc R . .
H38C H 0.3865 0.4560 0.8791 0.052 Uiso 1 1 calc R . .
C39 C 0.0284(2) 0.46256(11) 0.84928(11) 0.0273(4) Uani 1 1 d . . .
C40 C -0.1436(2) 0.47536(15) 0.82965(14) 0.0445(5) Uani 1 1 d . B .
H40A H -0.1781 0.4304 0.8131 0.067 Uiso 1 1 calc R . .
H40B H -0.1599 0.5316 0.7837 0.067 Uiso 1 1 calc R . .
H40C H -0.2030 0.4724 0.8796 0.067 Uiso 1 1 calc R . .
C41 C 0.0798(3) 0.53857(15) 0.86764(15) 0.0524(6) Uani 1 1 d . B .
H41A H 0.0686 0.5918 0.8173 0.079 Uiso 1 1 calc R . .
H41B H 0.1883 0.5305 0.8838 0.079 Uiso 1 1 calc R . .
H41C H 0.0153 0.5419 0.9135 0.079 Uiso 1 1 calc R . .
C42 C 0.0392(2) 0.37994(13) 0.92896(12) 0.0372(4) Uani 1 1 d . B .
H42A H -0.0256 0.3854 0.9737 0.056 Uiso 1 1 calc R . .
H42B H 0.1468 0.3698 0.9465 0.056 Uiso 1 1 calc R . .
H42C H 0.0034 0.3317 0.9177 0.056 Uiso 1 1 calc R . .
C43 C 0.12511(19) 0.21176(10) 0.71788(10) 0.0224(3) Uani 1 1 d . B .
C44 C 0.08066(19) 0.18890(10) 0.80387(10) 0.0229(3) Uani 1 1 d . B .
C45 C 0.2105(2) 0.19735(11) 0.84707(10) 0.0258(4) Uani 1 1 d . B .
C46 C 0.33725(19) 0.22327(11) 0.78924(11) 0.0278(4) Uani 1 1 d . B .
C47 C 0.28568(19) 0.23231(11) 0.70962(10) 0.0247(3) Uani 1 1 d . B .
C48 C 0.3951(2) 0.24987(14) 0.63543(12) 0.0394(5) Uani 1 1 d . . .
H48A H 0.3372 0.2739 0.5835 0.059 Uiso 0.50 1 calc PR B .
H48B H 0.4458 0.1963 0.6401 0.059 Uiso 0.50 1 calc PR . .
H48C H 0.4735 0.2908 0.6344 0.059 Uiso 0.50 1 calc PR . .
H48D H 0.5005 0.2334 0.6552 0.059 Uiso 0.50 1 calc PR . .
H48E H 0.3919 0.3111 0.5986 0.059 Uiso 0.50 1 calc PR . .
H48F H 0.3642 0.2165 0.6043 0.059 Uiso 0.50 1 calc PR . .
C49 C 0.5025(2) 0.22547(15) 0.81192(14) 0.0443(5) Uani 1 1 d . . .
H49A H 0.5064 0.2454 0.8571 0.066 Uiso 1 1 calc R B .
H49B H 0.5611 0.2646 0.7627 0.066 Uiso 1 1 calc R . .
H49C H 0.5478 0.1678 0.8308 0.066 Uiso 1 1 calc R . .
C50 C 0.2192(2) 0.17298(13) 0.94000(11) 0.0369(4) Uani 1 1 d . . .
H50A H 0.1231 0.1901 0.9606 0.055 Uiso 1 1 calc R B .
H50B H 0.3066 0.2021 0.9509 0.055 Uiso 1 1 calc R . .
H50C H 0.2336 0.1108 0.9690 0.055 Uiso 1 1 calc R . .
C51 C -0.0700(2) 0.15415(13) 0.84992(13) 0.0399(5) Uani 1 1 d . . .
H51A H -0.0652 0.1493 0.9077 0.060 Uiso 1 1 calc R B .
H51B H -0.0881 0.0975 0.8504 0.060 Uiso 1 1 calc R . .
H51C H -0.1548 0.1931 0.8216 0.060 Uiso 1 1 calc R . .
C52 C 0.0258(2) 0.21014(11) 0.64682(11) 0.0292(4) Uani 1 1 d D . .
C53 C 0.0400(3) 0.29168(15) 0.56781(14) 0.0413(7) Uani 0.898(4) 1 d PD B 1
H53A H 0.0065 0.3407 0.5801 0.062 Uiso 0.898(4) 1 calc PR B 1
H53B H -0.0252 0.2879 0.5247 0.062 Uiso 0.898(4) 1 calc PR B 1
H53C H 0.1480 0.2993 0.5475 0.062 Uiso 0.898(4) 1 calc PR B 1
C54 C 0.0740(4) 0.13202(19) 0.6286(2) 0.0563(9) Uani 0.898(4) 1 d PD B 1
H54A H 0.0103 0.1299 0.5841 0.084 Uiso 0.898(4) 1 calc PR B 1
H54B H 0.0593 0.0795 0.6795 0.084 Uiso 0.898(4) 1 calc PR B 1
H54C H 0.1831 0.1369 0.6104 0.084 Uiso 0.898(4) 1 calc PR B 1
C55 C -0.1492(3) 0.19993(19) 0.66979(16) 0.0492(7) Uani 0.898(4) 1 d PD B 1
H55A H -0.1845 0.2455 0.6869 0.074 Uiso 0.898(4) 1 calc PR B 1
H55B H -0.1675 0.1440 0.7161 0.074 Uiso 0.898(4) 1 calc PR B 1
H55C H -0.2065 0.2038 0.6209 0.074 Uiso 0.898(4) 1 calc PR B 1
C56 C -0.102(3) 0.2773(16) 0.6287(16) 0.057(7) Uani 0.102(4) 1 d PDU B 2
H56A H -0.1692 0.2632 0.6787 0.085 Uiso 0.102(4) 1 calc PR B 2
H56B H -0.1622 0.2783 0.5819 0.085 Uiso 0.102(4) 1 calc PR B 2
H56C H -0.0557 0.3337 0.6139 0.085 Uiso 0.102(4) 1 calc PR B 2
C57 C -0.005(4) 0.1232(15) 0.662(2) 0.067(9) Uani 0.102(4) 1 d PDU B 2
H57A H -0.0469 0.1210 0.6114 0.100 Uiso 0.102(4) 1 calc PR B 2
H57B H -0.0802 0.0994 0.7086 0.100 Uiso 0.102(4) 1 calc PR B 2
H57C H 0.0912 0.0896 0.6760 0.100 Uiso 0.102(4) 1 calc PR B 2
C58 C 0.127(3) 0.2512(15) 0.5576(10) 0.041(6) Uani 0.102(4) 1 d PDU B 2
H58A H 0.2277 0.2217 0.5642 0.062 Uiso 0.102(4) 1 calc PR B 2
H58B H 0.1437 0.3124 0.5424 0.062 Uiso 0.102(4) 1 calc PR B 2
H58C H 0.0710 0.2439 0.5132 0.062 Uiso 0.102(4) 1 calc PR B 2


_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 C5 2.3478(16) . ?
Ti1 C4 2.3484(16) . ?
Ti1 C17 2.3559(15) . ?
Ti1 C1 2.3585(16) . ?
Ti1 C21 2.3600(15) . ?
Ti1 C18 2.3695(16) . ?
Ti1 C3 2.3705(17) . ?
Ti1 C20 2.3746(16) . ?
Ti1 C2 2.3805(17) . ?
Ti1 C19 2.3807(16) . ?
Ti1 H1M 1.865(17) . ?
C1 C2 1.402(3) . ?
C1 C5 1.417(2) . ?
C1 C16 1.502(3) . ?
C2 C3 1.412(3) . ?
C2 C15 1.508(3) . ?
C3 C4 1.427(3) . ?
C3 C14 1.507(3) . ?
C4 C5 1.435(2) . ?
C4 C7 1.539(2) . ?
C5 C6 1.505(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.416(6) . ?
C7 C13 1.468(11) . ?
C7 C10 1.470(4) . ?
C7 C8 1.494(7) . ?
C7 C9 1.654(5) . ?
C7 C11 1.687(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C21 1.430(2) . ?
C17 C18 1.431(2) . ?
C17 C26 1.538(2) . ?
C18 C19 1.418(2) . ?
C18 C25 1.510(2) . ?
C19 C20 1.416(2) . ?
C19 C24 1.505(2) . ?
C20 C21 1.414(2) . ?
C20 C23 1.505(2) . ?
C21 C22 1.511(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C26 C27 1.525(3) . ?
C26 C28 1.526(3) . ?
C26 C29 1.543(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Ti2 O100 2.010(13) . ?
Ti2 C45 2.3565(16) . ?
Ti2 C33 2.3634(16) . ?
Ti2 C34 2.3652(16) . ?
Ti2 C46 2.3660(16) . ?
Ti2 C30 2.3706(15) . ?
Ti2 C44 2.3723(16) . ?
Ti2 C47 2.3739(16) . ?
Ti2 C43 2.3746(16) . ?
Ti2 C31 2.3917(16) . ?
Ti2 C32 2.3945(16) . ?
Ti2 H100 1.92(2) . ?
O100 H100 0.49(3) . ?
C30 C31 1.428(2) . ?
C30 C34 1.437(2) . ?
C30 C39 1.543(2) . ?
C31 C32 1.420(2) . ?
C31 C38 1.509(2) . ?
C32 C33 1.415(2) . ?
C32 C37 1.503(2) . ?
C33 C34 1.422(2) . ?
C33 C36 1.508(2) . ?
C34 C35 1.507(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.530(3) . ?
C39 C42 1.530(3) . ?
C39 C41 1.536(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C47 1.429(2) . ?
C43 C44 1.429(2) . ?
C43 C52 1.543(2) . ?
C44 C45 1.417(2) . ?
C44 C51 1.508(2) . ?
C45 C46 1.414(2) . ?
C45 C50 1.506(2) . ?
C46 C47 1.421(2) . ?
C46 C49 1.503(2) . ?
C47 C48 1.509(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.43(2) . ?
C52 C53 1.514(3) . ?
C52 C56 1.518(18) . ?
C52 C54 1.538(3) . ?
C52 C55 1.549(3) . ?
C52 C58 1.654(17) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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
C5 Ti1 C4 35.58(6) . . ?
C5 Ti1 C17 142.38(6) . . ?
C4 Ti1 C17 166.44(6) . . ?
C5 Ti1 C1 35.03(6) . . ?
C4 Ti1 C1 58.81(6) . . ?
C17 Ti1 C1 128.75(6) . . ?
C5 Ti1 C21 149.67(6) . . ?
C4 Ti1 C21 135.77(6) . . ?
C17 Ti1 C21 35.30(5) . . ?
C1 Ti1 C21 163.72(6) . . ?
C5 Ti1 C18 144.23(6) . . ?
C4 Ti1 C18 157.98(6) . . ?
C17 Ti1 C18 35.24(5) . . ?
C1 Ti1 C18 111.19(6) . . ?
C21 Ti1 C18 58.03(5) . . ?
C5 Ti1 C3 58.18(6) . . ?
C4 Ti1 C3 35.19(6) . . ?
C17 Ti1 C3 156.51(6) . . ?
C1 Ti1 C3 57.82(6) . . ?
C21 Ti1 C3 137.49(6) . . ?
C18 Ti1 C3 122.97(6) . . ?
C5 Ti1 C20 156.18(6) . . ?
C4 Ti1 C20 120.93(6) . . ?
C17 Ti1 C20 58.57(5) . . ?
C1 Ti1 C20 153.18(6) . . ?
C21 Ti1 C20 34.75(6) . . ?
C18 Ti1 C20 57.95(5) . . ?
C3 Ti1 C20 105.21(6) . . ?
C5 Ti1 C2 57.71(6) . . ?
C4 Ti1 C2 58.27(6) . . ?
C17 Ti1 C2 134.95(6) . . ?
C1 Ti1 C2 34.42(6) . . ?
C21 Ti1 C2 152.13(6) . . ?
C18 Ti1 C2 101.84(6) . . ?
C3 Ti1 C2 34.58(6) . . ?
C20 Ti1 C2 119.72(6) . . ?
C5 Ti1 C19 152.26(6) . . ?
C4 Ti1 C19 130.23(6) . . ?
C17 Ti1 C19 58.37(5) . . ?
C1 Ti1 C19 121.77(6) . . ?
C21 Ti1 C19 57.67(5) . . ?
C18 Ti1 C19 34.75(6) . . ?
C3 Ti1 C19 98.42(6) . . ?
C20 Ti1 C19 34.66(5) . . ?
C2 Ti1 C19 94.64(6) . . ?
C5 Ti1 H1M 74.7(5) . . ?
C4 Ti1 H1M 88.4(5) . . ?
C17 Ti1 H1M 79.3(5) . . ?
C1 Ti1 H1M 99.8(5) . . ?
C21 Ti1 H1M 76.2(5) . . ?
C18 Ti1 H1M 113.3(5) . . ?
C3 Ti1 H1M 123.6(5) . . ?
C20 Ti1 H1M 107.1(5) . . ?
C2 Ti1 H1M 131.6(5) . . ?
C19 Ti1 H1M 133.0(5) . . ?
C2 C1 C5 108.11(15) . . ?
C2 C1 C16 125.22(18) . . ?
C5 C1 C16 126.57(18) . . ?
C2 C1 Ti1 73.65(10) . . ?
C5 C1 Ti1 72.07(9) . . ?
C16 C1 Ti1 122.86(12) . . ?
C1 C2 C3 108.64(15) . . ?
C1 C2 C15 123.97(19) . . ?
C3 C2 C15 126.9(2) . . ?
C1 C2 Ti1 71.93(9) . . ?
C3 C2 Ti1 72.32(10) . . ?
C15 C2 Ti1 128.17(13) . . ?
C2 C3 C4 108.40(15) . . ?
C2 C3 C14 122.2(2) . . ?
C4 C3 C14 129.1(2) . . ?
C2 C3 Ti1 73.10(10) . . ?
C4 C3 Ti1 71.56(9) . . ?
C14 C3 Ti1 126.17(13) . . ?
C3 C4 C5 106.56(15) . . ?
C3 C4 C7 126.84(17) . . ?
C5 C4 C7 126.58(17) . . ?
C3 C4 Ti1 73.25(10) . . ?
C5 C4 Ti1 72.18(9) . . ?
C7 C4 Ti1 120.91(11) . . ?
C1 C5 C4 108.27(14) . . ?
C1 C5 C6 121.33(17) . . ?
C4 C5 C6 130.10(17) . . ?
C1 C5 Ti1 72.90(9) . . ?
C4 C5 Ti1 72.23(9) . . ?
C6 C5 Ti1 125.53(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C13 124.5(6) . . ?
C12 C7 C10 53.8(3) . . ?
C13 C7 C10 132.3(5) . . ?
C12 C7 C8 133.2(4) . . ?
C13 C7 C8 25.5(6) . . ?
C10 C7 C8 113.6(4) . . ?
C12 C7 C4 113.5(3) . . ?
C13 C7 C4 107.5(5) . . ?
C10 C7 C4 115.5(2) . . ?
C8 C7 C4 111.9(4) . . ?
C12 C7 C9 53.8(4) . . ?
C13 C7 C9 77.4(6) . . ?
C10 C7 C9 103.9(3) . . ?
C8 C7 C9 98.9(4) . . ?
C4 C7 C9 111.4(2) . . ?
C12 C7 C11 102.4(4) . . ?
C13 C7 C11 99.6(5) . . ?
C10 C7 C11 49.5(3) . . ?
C8 C7 C11 74.3(4) . . ?
C4 C7 C11 107.0(2) . . ?
C9 C7 C11 140.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C14 H14D 109.5 . . ?
H14A C14 H14D 141.1 . . ?
H14B C14 H14D 56.3 . . ?
H14C C14 H14D 56.3 . . ?
C3 C14 H14E 109.5 . . ?
H14A C14 H14E 56.3 . . ?
H14B C14 H14E 141.1 . . ?
H14C C14 H14E 56.3 . . ?
H14D C14 H14E 109.5 . . ?
C3 C14 H14F 109.5 . . ?
H14A C14 H14F 56.3 . . ?
H14B C14 H14F 56.3 . . ?
H14C C14 H14F 141.1 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C17 C18 106.63(14) . . ?
C21 C17 C26 128.99(15) . . ?
C18 C17 C26 124.32(15) . . ?
C21 C17 Ti1 72.50(9) . . ?
C18 C17 Ti1 72.89(9) . . ?
C26 C17 Ti1 121.91(11) . . ?
C19 C18 C17 108.34(14) . . ?
C19 C18 C25 121.86(15) . . ?
C17 C18 C25 129.45(16) . . ?
C19 C18 Ti1 73.06(9) . . ?
C17 C18 Ti1 71.86(9) . . ?
C25 C18 Ti1 126.18(12) . . ?
C20 C19 C18 108.34(14) . . ?
C20 C19 C24 125.60(16) . . ?
C18 C19 C24 125.27(15) . . ?
C20 C19 Ti1 72.43(9) . . ?
C18 C19 Ti1 72.19(9) . . ?
C24 C19 Ti1 129.21(12) . . ?
C21 C20 C19 107.77(14) . . ?
C21 C20 C23 126.17(15) . . ?
C19 C20 C23 125.74(15) . . ?
C21 C20 Ti1 72.06(9) . . ?
C19 C20 Ti1 72.91(9) . . ?
C23 C20 Ti1 125.76(11) . . ?
C20 C21 C17 108.92(13) . . ?
C20 C21 C22 120.97(15) . . ?
C17 C21 C22 130.04(15) . . ?
C20 C21 Ti1 73.19(9) . . ?
C17 C21 Ti1 72.19(9) . . ?
C22 C21 Ti1 123.08(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C25 H25D 109.5 . . ?
H25A C25 H25D 141.1 . . ?
H25B C25 H25D 56.3 . . ?
H25C C25 H25D 56.3 . . ?
C18 C25 H25E 109.5 . . ?
H25A C25 H25E 56.3 . . ?
H25B C25 H25E 141.1 . . ?
H25C C25 H25E 56.3 . . ?
H25D C25 H25E 109.5 . . ?
C18 C25 H25F 109.5 . . ?
H25A C25 H25F 56.3 . . ?
H25B C25 H25F 56.3 . . ?
H25C C25 H25F 141.1 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C27 C26 C28 106.81(17) . . ?
C27 C26 C17 111.93(15) . . ?
C28 C26 C17 114.03(16) . . ?
C27 C26 C29 108.98(18) . . ?
C28 C26 C29 106.78(18) . . ?
C17 C26 C29 108.10(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O100 Ti2 C45 101.1(4) . . ?
O100 Ti2 C33 107.2(4) . . ?
C45 Ti2 C33 151.51(6) . . ?
O100 Ti2 C34 77.3(4) . . ?
C45 Ti2 C34 158.46(6) . . ?
C33 Ti2 C34 34.99(6) . . ?
O100 Ti2 C46 132.9(4) . . ?
C45 Ti2 C46 34.85(6) . . ?
C33 Ti2 C46 118.77(6) . . ?
C34 Ti2 C46 149.44(6) . . ?
O100 Ti2 C30 82.9(4) . . ?
C45 Ti2 C30 123.25(6) . . ?
C33 Ti2 C30 58.53(5) . . ?
C34 Ti2 C30 35.33(5) . . ?
C46 Ti2 C30 129.29(6) . . ?
O100 Ti2 C44 75.5(4) . . ?
C45 Ti2 C44 34.86(6) . . ?
C33 Ti2 C44 160.21(6) . . ?
C34 Ti2 C44 152.76(6) . . ?
C46 Ti2 C44 57.77(6) . . ?
C30 Ti2 C44 140.37(6) . . ?
O100 Ti2 C47 122.6(4) . . ?
C45 Ti2 C47 58.12(6) . . ?
C33 Ti2 C47 107.21(6) . . ?
C34 Ti2 C47 140.68(6) . . ?
C46 Ti2 C47 34.90(6) . . ?
C30 Ti2 C47 154.51(6) . . ?
C44 Ti2 C47 57.85(6) . . ?
O100 Ti2 C43 87.6(4) . . ?
C45 Ti2 C43 58.52(6) . . ?
C33 Ti2 C43 125.25(6) . . ?
C34 Ti2 C43 141.84(6) . . ?
C46 Ti2 C43 58.32(6) . . ?
C30 Ti2 C43 170.46(6) . . ?
C44 Ti2 C43 35.05(5) . . ?
C47 Ti2 C43 35.03(6) . . ?
O100 Ti2 C31 116.9(4) . . ?
C45 Ti2 C31 105.96(6) . . ?
C33 Ti2 C31 57.80(5) . . ?
C34 Ti2 C31 57.95(6) . . ?
C46 Ti2 C31 96.89(6) . . ?
C30 Ti2 C31 34.89(5) . . ?
C44 Ti2 C31 139.30(6) . . ?
C47 Ti2 C31 120.25(6) . . ?
C43 Ti2 C31 154.29(6) . . ?
O100 Ti2 C32 134.7(4) . . ?
C45 Ti2 C32 118.51(6) . . ?
C33 Ti2 C32 34.60(6) . . ?
C34 Ti2 C32 57.72(6) . . ?
C46 Ti2 C32 91.74(6) . . ?
C30 Ti2 C32 57.97(5) . . ?
C44 Ti2 C32 149.51(6) . . ?
C47 Ti2 C32 97.87(6) . . ?
C43 Ti2 C32 130.72(6) . . ?
C31 Ti2 C32 34.53(5) . . ?
O100 Ti2 H100 14.2(8) . . ?
C45 Ti2 H100 108.6(8) . . ?
C33 Ti2 H100 99.7(8) . . ?
C34 Ti2 H100 74.9(7) . . ?
C46 Ti2 H100 135.5(7) . . ?
C30 Ti2 H100 88.7(7) . . ?
C44 Ti2 H100 78.3(7) . . ?
C47 Ti2 H100 115.6(8) . . ?
C43 Ti2 H100 82.0(7) . . ?
C31 Ti2 H100 123.6(7) . . ?
C32 Ti2 H100 131.8(7) . . ?
Ti2 O100 H100 73(4) . . ?
C31 C30 C34 107.09(13) . . ?
C31 C30 C39 125.16(14) . . ?
C34 C30 C39 127.61(15) . . ?
C31 C30 Ti2 73.36(9) . . ?
C34 C30 Ti2 72.13(9) . . ?
C39 C30 Ti2 123.26(10) . . ?
C32 C31 C30 108.34(14) . . ?
C32 C31 C38 122.24(15) . . ?
C30 C31 C38 128.97(15) . . ?
C32 C31 Ti2 72.84(9) . . ?
C30 C31 Ti2 71.74(8) . . ?
C38 C31 Ti2 127.25(12) . . ?
C33 C32 C31 108.30(14) . . ?
C33 C32 C37 123.72(16) . . ?
C31 C32 C37 126.91(15) . . ?
C33 C32 Ti2 71.50(9) . . ?
C31 C32 Ti2 72.63(9) . . ?
C37 C32 Ti2 130.92(13) . . ?
C32 C33 C34 108.16(14) . . ?
C32 C33 C36 124.56(16) . . ?
C34 C33 C36 126.96(16) . . ?
C32 C33 Ti2 73.90(10) . . ?
C34 C33 Ti2 72.57(9) . . ?
C36 C33 Ti2 124.55(12) . . ?
C33 C34 C30 108.09(14) . . ?
C33 C34 C35 121.33(15) . . ?
C30 C34 C35 130.43(15) . . ?
C33 C34 Ti2 72.43(9) . . ?
C30 C34 Ti2 72.54(9) . . ?
C35 C34 Ti2 124.15(11) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 H38A 109.5 . . ?
C31 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C31 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C42 105.60(15) . . ?
C40 C39 C41 107.43(17) . . ?
C42 C39 C41 109.45(17) . . ?
C40 C39 C30 114.05(15) . . ?
C42 C39 C30 111.56(14) . . ?
C41 C39 C30 108.59(14) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C43 C44 106.84(14) . . ?
C47 C43 C52 124.97(15) . . ?
C44 C43 C52 128.09(15) . . ?
C47 C43 Ti2 72.46(9) . . ?
C44 C43 Ti2 72.39(9) . . ?
C52 C43 Ti2 123.17(11) . . ?
C45 C44 C43 108.69(14) . . ?
C45 C44 C51 121.05(15) . . ?
C43 C44 C51 130.09(16) . . ?
C45 C44 Ti2 71.96(9) . . ?
C43 C44 Ti2 72.56(9) . . ?
C51 C44 Ti2 124.95(12) . . ?
C46 C45 C44 107.91(14) . . ?
C46 C45 C50 125.16(16) . . ?
C44 C45 C50 126.54(16) . . ?
C46 C45 Ti2 72.94(10) . . ?
C44 C45 Ti2 73.18(9) . . ?
C50 C45 Ti2 125.20(12) . . ?
C45 C46 C47 108.27(15) . . ?
C45 C46 C49 125.11(16) . . ?
C47 C46 C49 125.82(16) . . ?
C45 C46 Ti2 72.21(9) . . ?
C47 C46 Ti2 72.86(9) . . ?
C49 C46 Ti2 128.82(14) . . ?
C46 C47 C43 108.27(14) . . ?
C46 C47 C48 122.34(16) . . ?
C43 C47 C48 128.96(16) . . ?
C46 C47 Ti2 72.25(9) . . ?
C43 C47 Ti2 72.51(9) . . ?
C48 C47 Ti2 126.86(12) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48D 109.5 . . ?
H48A C48 H48D 141.1 . . ?
H48B C48 H48D 56.3 . . ?
H48C C48 H48D 56.3 . . ?
C47 C48 H48E 109.5 . . ?
H48A C48 H48E 56.3 . . ?
H48B C48 H48E 141.1 . . ?
H48C C48 H48E 56.3 . . ?
H48D C48 H48E 109.5 . . ?
C47 C48 H48F 109.5 . . ?
H48A C48 H48F 56.3 . . ?
H48B C48 H48F 56.3 . . ?
H48C C48 H48F 141.1 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C51 H51A 109.5 . . ?
C44 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C44 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 133.2(13) . . ?
C57 C52 C56 122.2(18) . . ?
C53 C52 C56 61.5(11) . . ?
C57 C52 C54 33.3(15) . . ?
C53 C52 C54 110.4(2) . . ?
C56 C52 C54 141.0(9) . . ?
C57 C52 C43 109.1(12) . . ?
C53 C52 C43 112.36(15) . . ?
C56 C52 C43 109.2(9) . . ?
C54 C52 C43 108.85(16) . . ?
C57 C52 C55 75.8(16) . . ?
C53 C52 C55 105.63(18) . . ?
C56 C52 C55 49.7(11) . . ?
C54 C52 C55 106.0(2) . . ?
C43 C52 C55 113.44(16) . . ?
C57 C52 C58 106.8(16) . . ?
C53 C52 C58 39.2(8) . . ?
C56 C52 C58 100.0(13) . . ?
C54 C52 C58 75.7(8) . . ?
C43 C52 C58 108.6(7) . . ?
C55 C52 C58 134.2(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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
C5 Ti1 C1 C2 115.81(15) . . . . ?
C4 Ti1 C1 C2 78.23(11) . . . . ?
C17 Ti1 C1 C2 -115.54(11) . . . . ?
C21 Ti1 C1 C2 -125.6(2) . . . . ?
C18 Ti1 C1 C2 -79.84(11) . . . . ?
C3 Ti1 C1 C2 36.63(10) . . . . ?
C20 Ti1 C1 C2 -19.48(18) . . . . ?
C19 Ti1 C1 C2 -42.64(12) . . . . ?
C4 Ti1 C1 C5 -37.58(10) . . . . ?
C17 Ti1 C1 C5 128.64(10) . . . . ?
C21 Ti1 C1 C5 118.6(2) . . . . ?
C18 Ti1 C1 C5 164.35(9) . . . . ?
C3 Ti1 C1 C5 -79.18(11) . . . . ?
C20 Ti1 C1 C5 -135.29(13) . . . . ?
C2 Ti1 C1 C5 -115.81(15) . . . . ?
C19 Ti1 C1 C5 -158.45(9) . . . . ?
C5 Ti1 C1 C16 -122.4(2) . . . . ?
C4 Ti1 C1 C16 -160.0(2) . . . . ?
C17 Ti1 C1 C16 6.2(2) . . . . ?
C21 Ti1 C1 C16 -3.8(3) . . . . ?
C18 Ti1 C1 C16 41.90(19) . . . . ?
C3 Ti1 C1 C16 158.4(2) . . . . ?
C20 Ti1 C1 C16 102.3(2) . . . . ?
C2 Ti1 C1 C16 121.7(2) . . . . ?
C19 Ti1 C1 C16 79.10(19) . . . . ?
C5 C1 C2 C3 0.87(19) . . . . ?
C16 C1 C2 C3 177.55(16) . . . . ?
Ti1 C1 C2 C3 -63.44(12) . . . . ?
C5 C1 C2 C15 -171.35(17) . . . . ?
C16 C1 C2 C15 5.3(3) . . . . ?
Ti1 C1 C2 C15 124.34(18) . . . . ?
C5 C1 C2 Ti1 64.31(11) . . . . ?
C16 C1 C2 Ti1 -119.01(17) . . . . ?
C5 Ti1 C2 C1 -37.69(10) . . . . ?
C4 Ti1 C2 C1 -79.92(11) . . . . ?
C17 Ti1 C2 C1 96.19(12) . . . . ?
C21 Ti1 C2 C1 150.81(12) . . . . ?
C18 Ti1 C2 C1 110.33(10) . . . . ?
C3 Ti1 C2 C1 -117.18(15) . . . . ?
C20 Ti1 C2 C1 170.02(10) . . . . ?
C19 Ti1 C2 C1 144.71(11) . . . . ?
C5 Ti1 C2 C3 79.50(11) . . . . ?
C4 Ti1 C2 C3 37.26(10) . . . . ?
C17 Ti1 C2 C3 -146.63(10) . . . . ?
C1 Ti1 C2 C3 117.18(15) . . . . ?
C21 Ti1 C2 C3 -92.01(15) . . . . ?
C18 Ti1 C2 C3 -132.49(10) . . . . ?
C20 Ti1 C2 C3 -72.79(11) . . . . ?
C19 Ti1 C2 C3 -98.11(11) . . . . ?
C5 Ti1 C2 C15 -157.1(2) . . . . ?
C4 Ti1 C2 C15 160.7(2) . . . . ?
C17 Ti1 C2 C15 -23.2(2) . . . . ?
C1 Ti1 C2 C15 -119.4(2) . . . . ?
C21 Ti1 C2 C15 31.4(3) . . . . ?
C18 Ti1 C2 C15 -9.1(2) . . . . ?
C3 Ti1 C2 C15 123.4(2) . . . . ?
C20 Ti1 C2 C15 50.6(2) . . . . ?
C19 Ti1 C2 C15 25.3(2) . . . . ?
C1 C2 C3 C4 -0.09(19) . . . . ?
C15 C2 C3 C4 171.84(17) . . . . ?
Ti1 C2 C3 C4 -63.28(12) . . . . ?
C1 C2 C3 C14 -174.29(17) . . . . ?
C15 C2 C3 C14 -2.4(3) . . . . ?
Ti1 C2 C3 C14 122.52(17) . . . . ?
C1 C2 C3 Ti1 63.19(12) . . . . ?
C15 C2 C3 Ti1 -124.87(19) . . . . ?
C5 Ti1 C3 C2 -78.02(11) . . . . ?
C4 Ti1 C3 C2 -116.69(14) . . . . ?
C17 Ti1 C3 C2 77.60(18) . . . . ?
C1 Ti1 C3 C2 -36.45(10) . . . . ?
C21 Ti1 C3 C2 136.26(10) . . . . ?
C18 Ti1 C3 C2 59.34(12) . . . . ?
C20 Ti1 C3 C2 120.72(10) . . . . ?
C19 Ti1 C3 C2 85.95(11) . . . . ?
C5 Ti1 C3 C4 38.67(10) . . . . ?
C17 Ti1 C3 C4 -165.71(13) . . . . ?
C1 Ti1 C3 C4 80.25(11) . . . . ?
C21 Ti1 C3 C4 -107.05(11) . . . . ?
C18 Ti1 C3 C4 176.03(9) . . . . ?
C20 Ti1 C3 C4 -122.59(10) . . . . ?
C2 Ti1 C3 C4 116.69(14) . . . . ?
C19 Ti1 C3 C4 -157.36(10) . . . . ?
C5 Ti1 C3 C14 164.1(2) . . . . ?
C4 Ti1 C3 C14 125.4(3) . . . . ?
C17 Ti1 C3 C14 -40.3(3) . . . . ?
C1 Ti1 C3 C14 -154.3(2) . . . . ?
C21 Ti1 C3 C14 18.4(2) . . . . ?
C18 Ti1 C3 C14 -58.5(2) . . . . ?
C20 Ti1 C3 C14 2.8(2) . . . . ?
C2 Ti1 C3 C14 -117.9(2) . . . . ?
C19 Ti1 C3 C14 -31.9(2) . . . . ?
C2 C3 C4 C5 -0.71(18) . . . . ?
C14 C3 C4 C5 172.96(18) . . . . ?
Ti1 C3 C4 C5 -64.99(11) . . . . ?
C2 C3 C4 C7 -179.30(16) . . . . ?
C14 C3 C4 C7 -5.6(3) . . . . ?
Ti1 C3 C4 C7 116.42(17) . . . . ?
C2 C3 C4 Ti1 64.28(12) . . . . ?
C14 C3 C4 Ti1 -122.05(19) . . . . ?
C5 Ti1 C4 C3 -114.17(14) . . . . ?
C17 Ti1 C4 C3 155.2(2) . . . . ?
C1 Ti1 C4 C3 -77.18(11) . . . . ?
C21 Ti1 C4 C3 112.14(11) . . . . ?
C18 Ti1 C4 C3 -8.9(2) . . . . ?
C20 Ti1 C4 C3 71.40(11) . . . . ?
C2 Ti1 C4 C3 -36.60(10) . . . . ?
C19 Ti1 C4 C3 29.92(13) . . . . ?
C17 Ti1 C4 C5 -90.6(3) . . . . ?
C1 Ti1 C4 C5 36.99(9) . . . . ?
C21 Ti1 C4 C5 -133.69(10) . . . . ?
C18 Ti1 C4 C5 105.26(17) . . . . ?
C3 Ti1 C4 C5 114.17(14) . . . . ?
C20 Ti1 C4 C5 -174.43(9) . . . . ?
C2 Ti1 C4 C5 77.57(11) . . . . ?
C19 Ti1 C4 C5 144.09(10) . . . . ?
C5 Ti1 C4 C7 122.49(19) . . . . ?
C17 Ti1 C4 C7 31.9(3) . . . . ?
C1 Ti1 C4 C7 159.48(17) . . . . ?
C21 Ti1 C4 C7 -11.20(19) . . . . ?
C18 Ti1 C4 C7 -132.26(17) . . . . ?
C3 Ti1 C4 C7 -123.34(19) . . . . ?
C20 Ti1 C4 C7 -51.94(17) . . . . ?
C2 Ti1 C4 C7 -159.94(18) . . . . ?
C19 Ti1 C4 C7 -93.43(16) . . . . ?
C2 C1 C5 C4 -1.31(19) . . . . ?
C16 C1 C5 C4 -177.93(16) . . . . ?
Ti1 C1 C5 C4 64.04(11) . . . . ?
C2 C1 C5 C6 173.02(16) . . . . ?
C16 C1 C5 C6 -3.6(3) . . . . ?
Ti1 C1 C5 C6 -121.63(17) . . . . ?
C2 C1 C5 Ti1 -65.35(12) . . . . ?
C16 C1 C5 Ti1 118.03(18) . . . . ?
C3 C4 C5 C1 1.24(18) . . . . ?
C7 C4 C5 C1 179.84(16) . . . . ?
Ti1 C4 C5 C1 -64.47(11) . . . . ?
C3 C4 C5 C6 -172.43(18) . . . . ?
C7 C4 C5 C6 6.2(3) . . . . ?
Ti1 C4 C5 C6 121.86(19) . . . . ?
C3 C4 C5 Ti1 65.71(11) . . . . ?
C7 C4 C5 Ti1 -115.69(17) . . . . ?
C4 Ti1 C5 C1 116.30(14) . . . . ?
C17 Ti1 C5 C1 -86.29(13) . . . . ?
C21 Ti1 C5 C1 -150.85(12) . . . . ?
C18 Ti1 C5 C1 -25.48(15) . . . . ?
C3 Ti1 C5 C1 78.06(11) . . . . ?
C20 Ti1 C5 C1 128.19(15) . . . . ?
C2 Ti1 C5 C1 37.01(10) . . . . ?
C19 Ti1 C5 C1 42.14(17) . . . . ?
C17 Ti1 C5 C4 157.41(10) . . . . ?
C1 Ti1 C5 C4 -116.30(14) . . . . ?
C21 Ti1 C5 C4 92.85(14) . . . . ?
C18 Ti1 C5 C4 -141.78(11) . . . . ?
C3 Ti1 C5 C4 -38.23(10) . . . . ?
C20 Ti1 C5 C4 11.90(19) . . . . ?
C2 Ti1 C5 C4 -79.29(11) . . . . ?
C19 Ti1 C5 C4 -74.16(16) . . . . ?
C4 Ti1 C5 C6 -127.0(2) . . . . ?
C17 Ti1 C5 C6 30.4(2) . . . . ?
C1 Ti1 C5 C6 116.7(2) . . . . ?
C21 Ti1 C5 C6 -34.2(2) . . . . ?
C18 Ti1 C5 C6 91.18(19) . . . . ?
C3 Ti1 C5 C6 -165.27(19) . . . . ?
C20 Ti1 C5 C6 -115.1(2) . . . . ?
C2 Ti1 C5 C6 153.68(19) . . . . ?
C19 Ti1 C5 C6 158.80(16) . . . . ?
C3 C4 C7 C12 -115.6(4) . . . . ?
C5 C4 C7 C12 66.1(4) . . . . ?
Ti1 C4 C7 C12 -23.9(4) . . . . ?
C3 C4 C7 C13 102.8(6) . . . . ?
C5 C4 C7 C13 -75.5(6) . . . . ?
Ti1 C4 C7 C13 -165.6(5) . . . . ?
C3 C4 C7 C10 -56.0(3) . . . . ?
C5 C4 C7 C10 125.7(3) . . . . ?
Ti1 C4 C7 C10 35.7(3) . . . . ?
C3 C4 C7 C8 76.1(5) . . . . ?
C5 C4 C7 C8 -102.2(5) . . . . ?
Ti1 C4 C7 C8 167.7(4) . . . . ?
C3 C4 C7 C9 -174.2(3) . . . . ?
C5 C4 C7 C9 7.5(3) . . . . ?
Ti1 C4 C7 C9 -82.6(3) . . . . ?
C3 C4 C7 C11 -3.4(3) . . . . ?
C5 C4 C7 C11 178.3(3) . . . . ?
Ti1 C4 C7 C11 88.3(3) . . . . ?
C5 Ti1 C17 C21 -127.90(11) . . . . ?
C4 Ti1 C17 C21 -55.5(3) . . . . ?
C1 Ti1 C17 C21 -175.17(9) . . . . ?
C18 Ti1 C17 C21 114.27(13) . . . . ?
C3 Ti1 C17 C21 87.18(17) . . . . ?
C20 Ti1 C17 C21 36.56(9) . . . . ?
C2 Ti1 C17 C21 138.74(10) . . . . ?
C19 Ti1 C17 C21 77.46(10) . . . . ?
C5 Ti1 C17 C18 117.83(11) . . . . ?
C4 Ti1 C17 C18 -169.8(2) . . . . ?
C1 Ti1 C17 C18 70.56(11) . . . . ?
C21 Ti1 C17 C18 -114.27(13) . . . . ?
C3 Ti1 C17 C18 -27.09(19) . . . . ?
C20 Ti1 C17 C18 -77.72(10) . . . . ?
C2 Ti1 C17 C18 24.47(13) . . . . ?
C19 Ti1 C17 C18 -36.81(9) . . . . ?
C5 Ti1 C17 C26 -2.39(18) . . . . ?
C4 Ti1 C17 C26 70.0(3) . . . . ?
C1 Ti1 C17 C26 -49.66(16) . . . . ?
C21 Ti1 C17 C26 125.51(17) . . . . ?
C18 Ti1 C17 C26 -120.22(17) . . . . ?
C3 Ti1 C17 C26 -147.31(15) . . . . ?
C20 Ti1 C17 C26 162.07(15) . . . . ?
C2 Ti1 C17 C26 -95.75(15) . . . . ?
C19 Ti1 C17 C26 -157.03(15) . . . . ?
C21 C17 C18 C19 -0.72(18) . . . . ?
C26 C17 C18 C19 -178.21(14) . . . . ?
Ti1 C17 C18 C19 64.43(11) . . . . ?
C21 C17 C18 C25 172.51(16) . . . . ?
C26 C17 C18 C25 -5.0(3) . . . . ?
Ti1 C17 C18 C25 -122.34(18) . . . . ?
C21 C17 C18 Ti1 -65.15(10) . . . . ?
C26 C17 C18 Ti1 117.36(15) . . . . ?
C5 Ti1 C18 C19 130.95(11) . . . . ?
C4 Ti1 C18 C19 57.13(19) . . . . ?
C17 Ti1 C18 C19 -116.48(13) . . . . ?
C1 Ti1 C18 C19 115.59(10) . . . . ?
C21 Ti1 C18 C19 -78.09(10) . . . . ?
C3 Ti1 C18 C19 51.02(11) . . . . ?
C20 Ti1 C18 C19 -36.85(9) . . . . ?
C2 Ti1 C18 C19 80.95(10) . . . . ?
C5 Ti1 C18 C17 -112.57(11) . . . . ?
C4 Ti1 C18 C17 173.61(14) . . . . ?
C1 Ti1 C18 C17 -127.93(9) . . . . ?
C21 Ti1 C18 C17 38.39(9) . . . . ?
C3 Ti1 C18 C17 167.50(9) . . . . ?
C20 Ti1 C18 C17 79.63(10) . . . . ?
C2 Ti1 C18 C17 -162.57(10) . . . . ?
C19 Ti1 C18 C17 116.48(13) . . . . ?
C5 Ti1 C18 C25 13.5(2) . . . . ?
C4 Ti1 C18 C25 -60.3(2) . . . . ?
C17 Ti1 C18 C25 126.08(19) . . . . ?
C1 Ti1 C18 C25 -1.86(17) . . . . ?
C21 Ti1 C18 C25 164.46(17) . . . . ?
C3 Ti1 C18 C25 -66.42(16) . . . . ?
C20 Ti1 C18 C25 -154.30(17) . . . . ?
C2 Ti1 C18 C25 -36.50(16) . . . . ?
C19 Ti1 C18 C25 -117.45(19) . . . . ?
C17 C18 C19 C20 0.22(18) . . . . ?
C25 C18 C19 C20 -173.63(15) . . . . ?
Ti1 C18 C19 C20 63.87(11) . . . . ?
C17 C18 C19 C24 170.47(16) . . . . ?
C25 C18 C19 C24 -3.4(3) . . . . ?
Ti1 C18 C19 C24 -125.88(17) . . . . ?
C17 C18 C19 Ti1 -63.65(11) . . . . ?
C25 C18 C19 Ti1 122.50(16) . . . . ?
C5 Ti1 C19 C20 134.88(13) . . . . ?
C4 Ti1 C19 C20 87.72(11) . . . . ?
C17 Ti1 C19 C20 -79.28(10) . . . . ?
C1 Ti1 C19 C20 161.82(9) . . . . ?
C21 Ti1 C19 C20 -37.40(9) . . . . ?
C18 Ti1 C19 C20 -116.63(14) . . . . ?
C3 Ti1 C19 C20 104.62(10) . . . . ?
C2 Ti1 C19 C20 139.23(10) . . . . ?
C5 Ti1 C19 C18 -108.49(14) . . . . ?
C4 Ti1 C19 C18 -155.64(9) . . . . ?
C17 Ti1 C19 C18 37.35(9) . . . . ?
C1 Ti1 C19 C18 -81.55(11) . . . . ?
C21 Ti1 C19 C18 79.23(10) . . . . ?
C3 Ti1 C19 C18 -138.75(10) . . . . ?
C20 Ti1 C19 C18 116.63(14) . . . . ?
C2 Ti1 C19 C18 -104.14(10) . . . . ?
C5 Ti1 C19 C24 12.9(2) . . . . ?
C4 Ti1 C19 C24 -34.27(19) . . . . ?
C17 Ti1 C19 C24 158.72(18) . . . . ?
C1 Ti1 C19 C24 39.82(18) . . . . ?
C21 Ti1 C19 C24 -159.39(18) . . . . ?
C18 Ti1 C19 C24 121.4(2) . . . . ?
C3 Ti1 C19 C24 -17.38(17) . . . . ?
C20 Ti1 C19 C24 -122.0(2) . . . . ?
C2 Ti1 C19 C24 17.24(17) . . . . ?
C18 C19 C20 C21 0.38(18) . . . . ?
C24 C19 C20 C21 -169.83(16) . . . . ?
Ti1 C19 C20 C21 64.09(11) . . . . ?
C18 C19 C20 C23 174.15(15) . . . . ?
C24 C19 C20 C23 3.9(3) . . . . ?
Ti1 C19 C20 C23 -122.13(16) . . . . ?
C18 C19 C20 Ti1 -63.72(11) . . . . ?
C24 C19 C20 Ti1 126.07(17) . . . . ?
C5 Ti1 C20 C21 118.96(15) . . . . ?
C4 Ti1 C20 C21 127.00(10) . . . . ?
C17 Ti1 C20 C21 -37.15(9) . . . . ?
C1 Ti1 C20 C21 -151.81(12) . . . . ?
C18 Ti1 C20 C21 -78.85(10) . . . . ?
C3 Ti1 C20 C21 161.48(9) . . . . ?
C2 Ti1 C20 C21 -164.34(9) . . . . ?
C19 Ti1 C20 C21 -115.79(14) . . . . ?
C5 Ti1 C20 C19 -125.25(14) . . . . ?
C4 Ti1 C20 C19 -117.21(10) . . . . ?
C17 Ti1 C20 C19 78.64(10) . . . . ?
C1 Ti1 C20 C19 -36.01(17) . . . . ?
C21 Ti1 C20 C19 115.79(14) . . . . ?
C18 Ti1 C20 C19 36.95(9) . . . . ?
C3 Ti1 C20 C19 -82.73(10) . . . . ?
C2 Ti1 C20 C19 -48.55(11) . . . . ?
C5 Ti1 C20 C23 -3.1(2) . . . . ?
C4 Ti1 C20 C23 4.90(17) . . . . ?
C17 Ti1 C20 C23 -159.24(17) . . . . ?
C1 Ti1 C20 C23 86.10(19) . . . . ?
C21 Ti1 C20 C23 -122.09(18) . . . . ?
C18 Ti1 C20 C23 159.06(17) . . . . ?
C3 Ti1 C20 C23 39.38(16) . . . . ?
C2 Ti1 C20 C23 73.57(16) . . . . ?
C19 Ti1 C20 C23 122.11(19) . . . . ?
C19 C20 C21 C17 -0.83(18) . . . . ?
C23 C20 C21 C17 -174.57(15) . . . . ?
Ti1 C20 C21 C17 63.82(11) . . . . ?
C19 C20 C21 C22 176.43(14) . . . . ?
C23 C20 C21 C22 2.7(2) . . . . ?
Ti1 C20 C21 C22 -118.92(14) . . . . ?
C19 C20 C21 Ti1 -64.65(11) . . . . ?
C23 C20 C21 Ti1 121.61(16) . . . . ?
C18 C17 C21 C20 0.96(17) . . . . ?
C26 C17 C21 C20 178.29(15) . . . . ?
Ti1 C17 C21 C20 -64.46(11) . . . . ?
C18 C17 C21 C22 -175.98(16) . . . . ?
C26 C17 C21 C22 1.4(3) . . . . ?
Ti1 C17 C21 C22 118.61(17) . . . . ?
C18 C17 C21 Ti1 65.41(11) . . . . ?
C26 C17 C21 Ti1 -117.26(16) . . . . ?
C5 Ti1 C21 C20 -135.59(12) . . . . ?
C4 Ti1 C21 C20 -79.16(12) . . . . ?
C17 Ti1 C21 C20 116.92(13) . . . . ?
C1 Ti1 C21 C20 130.5(2) . . . . ?
C18 Ti1 C21 C20 78.60(10) . . . . ?
C3 Ti1 C21 C20 -26.98(13) . . . . ?
C2 Ti1 C21 C20 30.10(17) . . . . ?
C19 Ti1 C21 C20 37.30(9) . . . . ?
C5 Ti1 C21 C17 107.49(13) . . . . ?
C4 Ti1 C21 C17 163.92(9) . . . . ?
C1 Ti1 C21 C17 13.6(2) . . . . ?
C18 Ti1 C21 C17 -38.32(9) . . . . ?
C3 Ti1 C21 C17 -143.90(10) . . . . ?
C20 Ti1 C21 C17 -116.92(13) . . . . ?
C2 Ti1 C21 C17 -86.82(16) . . . . ?
C19 Ti1 C21 C17 -79.62(10) . . . . ?
C5 Ti1 C21 C22 -19.2(2) . . . . ?
C4 Ti1 C21 C22 37.25(17) . . . . ?
C17 Ti1 C21 C22 -126.67(18) . . . . ?
C1 Ti1 C21 C22 -113.1(2) . . . . ?
C18 Ti1 C21 C22 -164.99(16) . . . . ?
C3 Ti1 C21 C22 89.43(16) . . . . ?
C20 Ti1 C21 C22 116.41(18) . . . . ?
C2 Ti1 C21 C22 146.51(15) . . . . ?
C19 Ti1 C21 C22 153.71(16) . . . . ?
C21 C17 C26 C27 131.08(19) . . . . ?
C18 C17 C26 C27 -52.0(2) . . . . ?
Ti1 C17 C26 C27 38.3(2) . . . . ?
C21 C17 C26 C28 9.7(3) . . . . ?
C18 C17 C26 C28 -173.40(17) . . . . ?
Ti1 C17 C26 C28 -83.08(18) . . . . ?
C21 C17 C26 C29 -108.9(2) . . . . ?
C18 C17 C26 C29 68.0(2) . . . . ?
Ti1 C17 C26 C29 158.34(14) . . . . ?
O100 Ti2 C30 C31 167.2(4) . . . . ?
C45 Ti2 C30 C31 68.56(11) . . . . ?
C33 Ti2 C30 C31 -77.62(10) . . . . ?
C34 Ti2 C30 C31 -114.74(13) . . . . ?
C46 Ti2 C30 C31 25.57(12) . . . . ?
C44 Ti2 C30 C31 110.27(11) . . . . ?
C47 Ti2 C30 C31 -16.15(17) . . . . ?
C32 Ti2 C30 C31 -36.69(9) . . . . ?
O100 Ti2 C30 C34 -78.1(4) . . . . ?
C45 Ti2 C30 C34 -176.69(9) . . . . ?
C33 Ti2 C30 C34 37.12(9) . . . . ?
C46 Ti2 C30 C34 140.32(10) . . . . ?
C44 Ti2 C30 C34 -134.98(10) . . . . ?
C47 Ti2 C30 C34 98.59(15) . . . . ?
C31 Ti2 C30 C34 114.74(13) . . . . ?
C32 Ti2 C30 C34 78.05(10) . . . . ?
O100 Ti2 C30 C39 45.6(4) . . . . ?
C45 Ti2 C30 C39 -52.95(15) . . . . ?
C33 Ti2 C30 C39 160.86(15) . . . . ?
C34 Ti2 C30 C39 123.74(17) . . . . ?
C46 Ti2 C30 C39 -95.94(14) . . . . ?
C44 Ti2 C30 C39 -11.25(18) . . . . ?
C47 Ti2 C30 C39 -137.67(14) . . . . ?
C31 Ti2 C30 C39 -121.52(17) . . . . ?
C32 Ti2 C30 C39 -158.21(15) . . . . ?
C34 C30 C31 C32 -0.62(18) . . . . ?
C39 C30 C31 C32 -176.57(15) . . . . ?
Ti2 C30 C31 C32 64.11(11) . . . . ?
C34 C30 C31 C38 171.71(17) . . . . ?
C39 C30 C31 C38 -4.2(3) . . . . ?
Ti2 C30 C31 C38 -123.57(18) . . . . ?
C34 C30 C31 Ti2 -64.73(10) . . . . ?
C39 C30 C31 Ti2 119.32(15) . . . . ?
O100 Ti2 C31 C32 -131.0(5) . . . . ?
C45 Ti2 C31 C32 117.41(10) . . . . ?
C33 Ti2 C31 C32 -36.78(10) . . . . ?
C34 Ti2 C31 C32 -78.36(10) . . . . ?
C46 Ti2 C31 C32 83.01(10) . . . . ?
C30 Ti2 C31 C32 -116.65(14) . . . . ?
C44 Ti2 C31 C32 129.91(10) . . . . ?
C47 Ti2 C31 C32 55.38(11) . . . . ?
C43 Ti2 C31 C32 68.55(17) . . . . ?
O100 Ti2 C31 C30 -14.3(5) . . . . ?
C45 Ti2 C31 C30 -125.94(9) . . . . ?
C33 Ti2 C31 C30 79.88(10) . . . . ?
C34 Ti2 C31 C30 38.29(9) . . . . ?
C46 Ti2 C31 C30 -160.33(9) . . . . ?
C44 Ti2 C31 C30 -113.44(11) . . . . ?
C47 Ti2 C31 C30 172.03(9) . . . . ?
C43 Ti2 C31 C30 -174.80(12) . . . . ?
C32 Ti2 C31 C30 116.65(14) . . . . ?
O100 Ti2 C31 C38 111.2(5) . . . . ?
C45 Ti2 C31 C38 -0.41(16) . . . . ?
C33 Ti2 C31 C38 -154.59(17) . . . . ?
C34 Ti2 C31 C38 163.82(17) . . . . ?
C46 Ti2 C31 C38 -34.80(15) . . . . ?
C30 Ti2 C31 C38 125.53(18) . . . . ?
C44 Ti2 C31 C38 12.10(19) . . . . ?
C47 Ti2 C31 C38 -62.43(16) . . . . ?
C43 Ti2 C31 C38 -49.3(2) . . . . ?
C32 Ti2 C31 C38 -117.81(19) . . . . ?
C30 C31 C32 C33 -0.38(19) . . . . ?
C38 C31 C32 C33 -173.32(16) . . . . ?
Ti2 C31 C32 C33 63.02(12) . . . . ?
C30 C31 C32 C37 168.04(17) . . . . ?
C38 C31 C32 C37 -4.9(3) . . . . ?
Ti2 C31 C32 C37 -128.56(18) . . . . ?
C30 C31 C32 Ti2 -63.40(11) . . . . ?
C38 C31 C32 Ti2 123.65(16) . . . . ?
O100 Ti2 C32 C33 -45.4(6) . . . . ?
C45 Ti2 C32 C33 166.90(9) . . . . ?
C34 Ti2 C32 C33 -37.75(9) . . . . ?
C46 Ti2 C32 C33 143.51(10) . . . . ?
C30 Ti2 C32 C33 -79.76(10) . . . . ?
C44 Ti2 C32 C33 143.51(12) . . . . ?
C47 Ti2 C32 C33 109.01(10) . . . . ?
C43 Ti2 C32 C33 95.35(11) . . . . ?
C31 Ti2 C32 C33 -116.85(14) . . . . ?
O100 Ti2 C32 C31 71.5(6) . . . . ?
C45 Ti2 C32 C31 -76.26(11) . . . . ?
C33 Ti2 C32 C31 116.85(14) . . . . ?
C34 Ti2 C32 C31 79.09(10) . . . . ?
C46 Ti2 C32 C31 -99.65(10) . . . . ?
C30 Ti2 C32 C31 37.09(9) . . . . ?
C44 Ti2 C32 C31 -99.64(13) . . . . ?
C47 Ti2 C32 C31 -134.14(10) . . . . ?
C43 Ti2 C32 C31 -147.80(10) . . . . ?
O100 Ti2 C32 C37 -164.4(6) . . . . ?
C45 Ti2 C32 C37 47.91(18) . . . . ?
C33 Ti2 C32 C37 -119.0(2) . . . . ?
C34 Ti2 C32 C37 -156.74(18) . . . . ?
C46 Ti2 C32 C37 24.52(16) . . . . ?
C30 Ti2 C32 C37 161.25(18) . . . . ?
C44 Ti2 C32 C37 24.5(2) . . . . ?
C47 Ti2 C32 C37 -9.98(17) . . . . ?
C43 Ti2 C32 C37 -23.64(19) . . . . ?
C31 Ti2 C32 C37 124.2(2) . . . . ?
C31 C32 C33 C34 1.24(19) . . . . ?
C37 C32 C33 C34 -167.63(16) . . . . ?
Ti2 C32 C33 C34 64.99(11) . . . . ?
C31 C32 C33 C36 175.05(15) . . . . ?
C37 C32 C33 C36 6.2(3) . . . . ?
Ti2 C32 C33 C36 -121.19(16) . . . . ?
C31 C32 C33 Ti2 -63.76(12) . . . . ?
C37 C32 C33 Ti2 127.38(17) . . . . ?
O100 Ti2 C33 C32 148.0(4) . . . . ?
C45 Ti2 C33 C32 -24.68(17) . . . . ?
C34 Ti2 C33 C32 115.50(14) . . . . ?
C46 Ti2 C33 C32 -42.70(11) . . . . ?
C30 Ti2 C33 C32 78.02(10) . . . . ?
C44 Ti2 C33 C32 -116.97(17) . . . . ?
C47 Ti2 C33 C32 -78.66(10) . . . . ?
C43 Ti2 C33 C32 -112.48(10) . . . . ?
C31 Ti2 C33 C32 36.70(9) . . . . ?
O100 Ti2 C33 C34 32.5(4) . . . . ?
C45 Ti2 C33 C34 -140.19(12) . . . . ?
C46 Ti2 C33 C34 -158.20(9) . . . . ?
C30 Ti2 C33 C34 -37.48(9) . . . . ?
C44 Ti2 C33 C34 127.52(16) . . . . ?
C47 Ti2 C33 C34 165.84(9) . . . . ?
C43 Ti2 C33 C34 132.02(9) . . . . ?
C31 Ti2 C33 C34 -78.81(10) . . . . ?
C32 Ti2 C33 C34 -115.50(14) . . . . ?
O100 Ti2 C33 C36 -90.8(5) . . . . ?
C45 Ti2 C33 C36 96.52(18) . . . . ?
C34 Ti2 C33 C36 -123.29(19) . . . . ?
C46 Ti2 C33 C36 78.50(16) . . . . ?
C30 Ti2 C33 C36 -160.78(17) . . . . ?
C44 Ti2 C33 C36 4.2(3) . . . . ?
C47 Ti2 C33 C36 42.55(16) . . . . ?
C43 Ti2 C33 C36 8.72(17) . . . . ?
C31 Ti2 C33 C36 157.90(17) . . . . ?
C32 Ti2 C33 C36 121.20(19) . . . . ?
C32 C33 C34 C30 -1.62(18) . . . . ?
C36 C33 C34 C30 -175.24(16) . . . . ?
Ti2 C33 C34 C30 64.25(11) . . . . ?
C32 C33 C34 C35 174.36(15) . . . . ?
C36 C33 C34 C35 0.7(3) . . . . ?
Ti2 C33 C34 C35 -119.78(15) . . . . ?
C32 C33 C34 Ti2 -65.87(12) . . . . ?
C36 C33 C34 Ti2 120.51(17) . . . . ?
C31 C30 C34 C33 1.37(17) . . . . ?
C39 C30 C34 C33 177.19(15) . . . . ?
Ti2 C30 C34 C33 -64.18(11) . . . . ?
C31 C30 C34 C35 -174.11(16) . . . . ?
C39 C30 C34 C35 1.7(3) . . . . ?
Ti2 C30 C34 C35 120.34(17) . . . . ?
C31 C30 C34 Ti2 65.55(11) . . . . ?
C39 C30 C34 Ti2 -118.63(16) . . . . ?
O100 Ti2 C34 C33 -148.2(4) . . . . ?
C45 Ti2 C34 C33 123.72(16) . . . . ?
C46 Ti2 C34 C33 39.79(16) . . . . ?
C30 Ti2 C34 C33 116.17(13) . . . . ?
C44 Ti2 C34 C33 -144.08(12) . . . . ?
C47 Ti2 C34 C33 -21.64(14) . . . . ?
C43 Ti2 C34 C33 -79.10(12) . . . . ?
C31 Ti2 C34 C33 78.36(10) . . . . ?
C32 Ti2 C34 C33 37.32(9) . . . . ?
O100 Ti2 C34 C30 95.6(4) . . . . ?
C45 Ti2 C34 C30 7.6(2) . . . . ?
C33 Ti2 C34 C30 -116.17(13) . . . . ?
C46 Ti2 C34 C30 -76.37(14) . . . . ?
C44 Ti2 C34 C30 99.75(14) . . . . ?
C47 Ti2 C34 C30 -137.81(10) . . . . ?
C43 Ti2 C34 C30 164.74(9) . . . . ?
C31 Ti2 C34 C30 -37.81(9) . . . . ?
C32 Ti2 C34 C30 -78.85(10) . . . . ?
O100 Ti2 C34 C35 -31.9(5) . . . . ?
C45 Ti2 C34 C35 -119.90(18) . . . . ?
C33 Ti2 C34 C35 116.38(18) . . . . ?
C46 Ti2 C34 C35 156.17(13) . . . . ?
C30 Ti2 C34 C35 -127.46(18) . . . . ?
C44 Ti2 C34 C35 -27.7(2) . . . . ?
C47 Ti2 C34 C35 94.73(15) . . . . ?
C43 Ti2 C34 C35 37.28(18) . . . . ?
C31 Ti2 C34 C35 -165.26(16) . . . . ?
C32 Ti2 C34 C35 153.69(16) . . . . ?
C31 C30 C39 C40 -169.30(16) . . . . ?
C34 C30 C39 C40 15.6(2) . . . . ?
Ti2 C30 C39 C40 -76.83(18) . . . . ?
C31 C30 C39 C42 -49.8(2) . . . . ?
C34 C30 C39 C42 135.13(17) . . . . ?
Ti2 C30 C39 C42 42.71(19) . . . . ?
C31 C30 C39 C41 71.0(2) . . . . ?
C34 C30 C39 C41 -104.2(2) . . . . ?
Ti2 C30 C39 C41 163.43(14) . . . . ?
O100 Ti2 C43 C47 177.3(4) . . . . ?
C45 Ti2 C43 C47 -78.15(10) . . . . ?
C33 Ti2 C43 C47 67.87(11) . . . . ?
C34 Ti2 C43 C47 111.46(11) . . . . ?
C46 Ti2 C43 C47 -36.99(10) . . . . ?
C44 Ti2 C43 C47 -114.78(13) . . . . ?
C31 Ti2 C43 C47 -20.05(18) . . . . ?
C32 Ti2 C43 C47 24.06(13) . . . . ?
O100 Ti2 C43 C44 -67.9(4) . . . . ?
C45 Ti2 C43 C44 36.63(9) . . . . ?
C33 Ti2 C43 C44 -177.35(9) . . . . ?
C34 Ti2 C43 C44 -133.76(10) . . . . ?
C46 Ti2 C43 C44 77.79(10) . . . . ?
C47 Ti2 C43 C44 114.78(13) . . . . ?
C31 Ti2 C43 C44 94.73(15) . . . . ?
C32 Ti2 C43 C44 138.84(10) . . . . ?
O100 Ti2 C43 C52 56.5(4) . . . . ?
C45 Ti2 C43 C52 161.08(16) . . . . ?
C33 Ti2 C43 C52 -52.90(15) . . . . ?
C34 Ti2 C43 C52 -9.31(18) . . . . ?
C46 Ti2 C43 C52 -157.76(16) . . . . ?
C44 Ti2 C43 C52 124.45(18) . . . . ?
C47 Ti2 C43 C52 -120.77(18) . . . . ?
C31 Ti2 C43 C52 -140.82(14) . . . . ?
C32 Ti2 C43 C52 -96.71(14) . . . . ?
C47 C43 C44 C45 1.44(18) . . . . ?
C52 C43 C44 C45 177.96(15) . . . . ?
Ti2 C43 C44 C45 -63.32(11) . . . . ?
C47 C43 C44 C51 -173.88(17) . . . . ?
C52 C43 C44 C51 2.6(3) . . . . ?
Ti2 C43 C44 C51 121.37(18) . . . . ?
C47 C43 C44 Ti2 64.76(11) . . . . ?
C52 C43 C44 Ti2 -118.72(16) . . . . ?
O100 Ti2 C44 C45 -135.9(5) . . . . ?
C33 Ti2 C44 C45 123.50(17) . . . . ?
C34 Ti2 C44 C45 -140.06(12) . . . . ?
C46 Ti2 C44 C45 37.61(9) . . . . ?
C30 Ti2 C44 C45 -76.74(12) . . . . ?
C47 Ti2 C44 C45 79.11(10) . . . . ?
C43 Ti2 C44 C45 117.10(13) . . . . ?
C31 Ti2 C44 C45 -21.36(13) . . . . ?
C32 Ti2 C44 C45 37.61(16) . . . . ?
O100 Ti2 C44 C43 107.0(5) . . . . ?
C45 Ti2 C44 C43 -117.10(13) . . . . ?
C33 Ti2 C44 C43 6.4(2) . . . . ?
C34 Ti2 C44 C43 102.84(14) . . . . ?
C46 Ti2 C44 C43 -79.49(10) . . . . ?
C30 Ti2 C44 C43 166.16(9) . . . . ?
C47 Ti2 C44 C43 -37.99(9) . . . . ?
C31 Ti2 C44 C43 -138.46(10) . . . . ?
C32 Ti2 C44 C43 -79.50(14) . . . . ?
O100 Ti2 C44 C51 -20.1(5) . . . . ?
C45 Ti2 C44 C51 115.74(19) . . . . ?
C33 Ti2 C44 C51 -120.76(19) . . . . ?
C34 Ti2 C44 C51 -24.3(2) . . . . ?
C46 Ti2 C44 C51 153.35(17) . . . . ?
C30 Ti2 C44 C51 39.00(19) . . . . ?
C47 Ti2 C44 C51 -165.15(17) . . . . ?
C43 Ti2 C44 C51 -127.16(19) . . . . ?
C31 Ti2 C44 C51 94.38(16) . . . . ?
C32 Ti2 C44 C51 153.34(14) . . . . ?
C43 C44 C45 C46 -1.48(18) . . . . ?
C51 C44 C45 C46 174.34(16) . . . . ?
Ti2 C44 C45 C46 -65.18(12) . . . . ?
C43 C44 C45 C50 -174.59(16) . . . . ?
C51 C44 C45 C50 1.2(3) . . . . ?
Ti2 C44 C45 C50 121.70(17) . . . . ?
C43 C44 C45 Ti2 63.71(11) . . . . ?
C51 C44 C45 Ti2 -120.48(16) . . . . ?
O100 Ti2 C45 C46 158.8(4) . . . . ?
C33 Ti2 C45 C46 -28.33(18) . . . . ?
C34 Ti2 C45 C46 -117.76(16) . . . . ?
C30 Ti2 C45 C46 -112.55(10) . . . . ?
C44 Ti2 C45 C46 115.39(14) . . . . ?
C47 Ti2 C45 C46 37.14(10) . . . . ?
C43 Ti2 C45 C46 78.56(11) . . . . ?
C31 Ti2 C45 C46 -78.91(11) . . . . ?
C32 Ti2 C45 C46 -43.98(12) . . . . ?
O100 Ti2 C45 C44 43.4(4) . . . . ?
C33 Ti2 C45 C44 -143.72(12) . . . . ?
C34 Ti2 C45 C44 126.85(16) . . . . ?
C46 Ti2 C45 C44 -115.39(14) . . . . ?
C30 Ti2 C45 C44 132.07(9) . . . . ?
C47 Ti2 C45 C44 -78.25(10) . . . . ?
C43 Ti2 C45 C44 -36.83(9) . . . . ?
C31 Ti2 C45 C44 165.70(9) . . . . ?
C32 Ti2 C45 C44 -159.37(9) . . . . ?
O100 Ti2 C45 C50 -79.9(4) . . . . ?
C33 Ti2 C45 C50 93.05(18) . . . . ?
C34 Ti2 C45 C50 3.6(3) . . . . ?
C46 Ti2 C45 C50 121.4(2) . . . . ?
C30 Ti2 C45 C50 8.84(18) . . . . ?
C44 Ti2 C45 C50 -123.23(19) . . . . ?
C47 Ti2 C45 C50 158.52(18) . . . . ?
C43 Ti2 C45 C50 -160.06(18) . . . . ?
C31 Ti2 C45 C50 42.47(16) . . . . ?
C32 Ti2 C45 C50 77.40(16) . . . . ?
C44 C45 C46 C47 0.93(19) . . . . ?
C50 C45 C46 C47 174.17(16) . . . . ?
Ti2 C45 C46 C47 -64.41(12) . . . . ?
C44 C45 C46 C49 -169.27(17) . . . . ?
C50 C45 C46 C49 4.0(3) . . . . ?
Ti2 C45 C46 C49 125.39(19) . . . . ?
C44 C45 C46 Ti2 65.34(11) . . . . ?
C50 C45 C46 Ti2 -121.42(17) . . . . ?
O100 Ti2 C46 C45 -29.0(6) . . . . ?
C33 Ti2 C46 C45 165.03(10) . . . . ?
C34 Ti2 C46 C45 140.28(12) . . . . ?
C30 Ti2 C46 C45 93.72(11) . . . . ?
C44 Ti2 C46 C45 -37.62(10) . . . . ?
C47 Ti2 C46 C45 -116.33(15) . . . . ?
C43 Ti2 C46 C45 -79.20(11) . . . . ?
C31 Ti2 C46 C45 108.12(10) . . . . ?
C32 Ti2 C46 C45 142.38(10) . . . . ?
O100 Ti2 C46 C47 87.3(6) . . . . ?
C45 Ti2 C46 C47 116.33(15) . . . . ?
C33 Ti2 C46 C47 -78.64(11) . . . . ?
C34 Ti2 C46 C47 -103.39(14) . . . . ?
C30 Ti2 C46 C47 -149.95(10) . . . . ?
C44 Ti2 C46 C47 78.71(11) . . . . ?
C43 Ti2 C46 C47 37.13(10) . . . . ?
C31 Ti2 C46 C47 -135.55(10) . . . . ?
C32 Ti2 C46 C47 -101.30(11) . . . . ?
O100 Ti2 C46 C49 -150.1(6) . . . . ?
C45 Ti2 C46 C49 -121.1(2) . . . . ?
C33 Ti2 C46 C49 43.90(18) . . . . ?
C34 Ti2 C46 C49 19.1(2) . . . . ?
C30 Ti2 C46 C49 -27.41(19) . . . . ?
C44 Ti2 C46 C49 -158.75(19) . . . . ?
C47 Ti2 C46 C49 122.5(2) . . . . ?
C43 Ti2 C46 C49 159.67(19) . . . . ?
C31 Ti2 C46 C49 -13.01(17) . . . . ?
C32 Ti2 C46 C49 21.25(17) . . . . ?
C45 C46 C47 C43 -0.04(19) . . . . ?
C49 C46 C47 C43 170.07(18) . . . . ?
Ti2 C46 C47 C43 -64.03(11) . . . . ?
C45 C46 C47 C48 -173.14(16) . . . . ?
C49 C46 C47 C48 -3.0(3) . . . . ?
Ti2 C46 C47 C48 122.87(17) . . . . ?
C45 C46 C47 Ti2 63.99(12) . . . . ?
C49 C46 C47 Ti2 -125.90(19) . . . . ?
C44 C43 C47 C46 -0.86(18) . . . . ?
C52 C43 C47 C46 -177.52(15) . . . . ?
Ti2 C43 C47 C46 63.85(12) . . . . ?
C44 C43 C47 C48 171.65(17) . . . . ?
C52 C43 C47 C48 -5.0(3) . . . . ?
Ti2 C43 C47 C48 -123.64(18) . . . . ?
C44 C43 C47 Ti2 -64.71(11) . . . . ?
C52 C43 C47 Ti2 118.63(15) . . . . ?
O100 Ti2 C47 C46 -119.7(5) . . . . ?
C45 Ti2 C47 C46 -37.09(10) . . . . ?
C33 Ti2 C47 C46 115.89(11) . . . . ?
C34 Ti2 C47 C46 128.68(11) . . . . ?
C30 Ti2 C47 C46 64.22(17) . . . . ?
C44 Ti2 C47 C46 -78.47(11) . . . . ?
C43 Ti2 C47 C46 -116.49(15) . . . . ?
C31 Ti2 C47 C46 53.60(12) . . . . ?
C32 Ti2 C47 C46 81.69(11) . . . . ?
O100 Ti2 C47 C43 -3.2(5) . . . . ?
C45 Ti2 C47 C43 79.39(10) . . . . ?
C33 Ti2 C47 C43 -127.63(10) . . . . ?
C34 Ti2 C47 C43 -114.84(11) . . . . ?
C46 Ti2 C47 C43 116.49(15) . . . . ?
C30 Ti2 C47 C43 -179.30(12) . . . . ?
C44 Ti2 C47 C43 38.02(9) . . . . ?
C31 Ti2 C47 C43 170.08(9) . . . . ?
C32 Ti2 C47 C43 -161.83(10) . . . . ?
O100 Ti2 C47 C48 122.8(5) . . . . ?
C45 Ti2 C47 C48 -154.61(18) . . . . ?
C33 Ti2 C47 C48 -1.63(17) . . . . ?
C34 Ti2 C47 C48 11.2(2) . . . . ?
C46 Ti2 C47 C48 -117.5(2) . . . . ?
C30 Ti2 C47 C48 -53.3(2) . . . . ?
C44 Ti2 C47 C48 164.01(18) . . . . ?
C43 Ti2 C47 C48 126.0(2) . . . . ?
C31 Ti2 C47 C48 -63.92(17) . . . . ?
C32 Ti2 C47 C48 -35.83(16) . . . . ?
C47 C43 C52 C57 106.8(17) . . . . ?
C44 C43 C52 C57 -69.2(17) . . . . ?
Ti2 C43 C52 C57 -162.2(17) . . . . ?
C47 C43 C52 C53 -51.1(2) . . . . ?
C44 C43 C52 C53 133.0(2) . . . . ?
Ti2 C43 C52 C53 39.9(2) . . . . ?
C47 C43 C52 C56 -117.3(12) . . . . ?
C44 C43 C52 C56 66.7(12) . . . . ?
Ti2 C43 C52 C56 -26.3(12) . . . . ?
C47 C43 C52 C54 71.5(3) . . . . ?
C44 C43 C52 C54 -104.4(2) . . . . ?
Ti2 C43 C52 C54 162.52(19) . . . . ?
C47 C43 C52 C55 -170.82(18) . . . . ?
C44 C43 C52 C55 13.2(3) . . . . ?
Ti2 C43 C52 C55 -79.8(2) . . . . ?
C47 C43 C52 C58 -9.3(9) . . . . ?
C44 C43 C52 C58 174.8(9) . . . . ?
Ti2 C43 C52 C58 81.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.046
