# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1045442'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H38 Ti'
_chemical_formula_sum            'C29 H38 Ti'
_chemical_formula_weight         434.49
_chemical_compound_source        'synthesized by the authors'

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'

_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                   9.7137(4)
_cell_length_b                   17.1140(6)
_cell_length_c                   14.6646(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.480(2)
_cell_angle_gamma                90.00
_cell_volume                     2435.56(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5396
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.9235
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15753
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5604
_reflns_number_gt                4335
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0496P)²+0.9491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5604
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.81178(3) 0.151993(16) 0.77276(2) 0.01597(9) Uani 1 1 d . . .
C1 C 0.63571(17) 0.25226(10) 0.80275(13) 0.0238(4) Uani 1 1 d . . .
C2 C 0.67280(19) 0.25968(10) 0.71160(13) 0.0266(4) Uani 1 1 d . . .
C3 C 0.8139(2) 0.28355(9) 0.71131(13) 0.0260(4) Uani 1 1 d . . .
C4 C 0.86374(17) 0.28711(9) 0.80375(13) 0.0228(4) Uani 1 1 d . . .
C5 C 0.75425(17) 0.26599(9) 0.85954(12) 0.0216(4) Uani 1 1 d . . .
C6 C 0.49358(19) 0.23610(12) 0.83401(17) 0.0380(5) Uani 1 1 d . . .
H6A H 0.4394 0.2844 0.8315 0.057 Uiso 1 1 calc R . .
H6B H 0.4995 0.2165 0.8969 0.057 Uiso 1 1 calc R . .
H6C H 0.4490 0.1968 0.7941 0.057 Uiso 1 1 calc R . .
C7 C 0.5777(3) 0.25262(12) 0.62820(16) 0.0445(6) Uani 1 1 d . . .
H7A H 0.4993 0.2193 0.6420 0.067 Uiso 1 1 calc R . .
H7B H 0.6277 0.2294 0.5783 0.067 Uiso 1 1 calc R . .
H7C H 0.5442 0.3046 0.6100 0.067 Uiso 1 1 calc R . .
C8 C 0.8815(3) 0.31562(12) 0.62935(16) 0.0446(6) Uani 1 1 d . . .
H8A H 0.8378 0.3652 0.6113 0.067 Uiso 1 1 calc R . .
H8B H 0.8714 0.2782 0.5789 0.067 Uiso 1 1 calc R . .
H8C H 0.9797 0.3244 0.6442 0.067 Uiso 1 1 calc R . .
C9 C 0.99574(19) 0.32348(11) 0.84039(16) 0.0362(5) Uani 1 1 d . . .
H9A H 0.9757 0.3740 0.8684 0.054 Uiso 1 1 calc R . .
H9B H 1.0580 0.3313 0.7903 0.054 Uiso 1 1 calc R . .
H9C H 1.0395 0.2889 0.8863 0.054 Uiso 1 1 calc R . .
C10 C 0.7616(2) 0.26756(12) 0.96201(14) 0.0361(5) Uani 1 1 d . . .
H10A H 0.7590 0.3218 0.9832 0.054 Uiso 1 1 calc R . .
H10B H 0.8476 0.2430 0.9846 0.054 Uiso 1 1 calc R . .
H10C H 0.6831 0.2389 0.9851 0.054 Uiso 1 1 calc R . .
C11 C 0.90294(16) 0.03463(9) 0.70821(13) 0.0207(4) Uani 1 1 d . . .
C12 C 0.95893(17) 0.09848(9) 0.66038(12) 0.0197(3) Uani 1 1 d . . .
C13 C 1.04896(16) 0.14006(9) 0.72205(12) 0.0189(3) Uani 1 1 d . . .
C14 C 1.04183(16) 0.10470(9) 0.80889(12) 0.0201(3) Uani 1 1 d . . .
C15 C 0.95404(16) 0.03851(9) 0.79976(13) 0.0211(4) Uani 1 1 d . . .
C16 C 0.82118(19) -0.03209(10) 0.66720(15) 0.0309(4) Uani 1 1 d . . .
H16A H 0.8832 -0.0756 0.6548 0.046 Uiso 1 1 calc R . .
H16B H 0.7745 -0.0150 0.6100 0.046 Uiso 1 1 calc R . .
H16C H 0.7525 -0.0492 0.7100 0.046 Uiso 1 1 calc R . .
C17 C 0.9410(2) 0.11163(12) 0.55943(13) 0.0309(4) Uani 1 1 d . . .
H17A H 0.9896 0.0706 0.5270 0.046 Uiso 1 1 calc R . .
H17B H 0.9790 0.1628 0.5440 0.046 Uiso 1 1 calc R . .
H17C H 0.8428 0.1101 0.5413 0.046 Uiso 1 1 calc R . .
C18 C 1.15639(18) 0.19805(11) 0.69557(14) 0.0272(4) Uani 1 1 d . . .
H18A H 1.1807 0.2318 0.7478 0.041 Uiso 1 1 calc R . .
H18B H 1.1199 0.2301 0.6447 0.041 Uiso 1 1 calc R . .
H18C H 1.2386 0.1701 0.6770 0.041 Uiso 1 1 calc R . .
C19 C 1.12452(19) 0.12576(11) 0.89452(13) 0.0296(4) Uani 1 1 d . . .
H19A H 1.1907 0.0840 0.9095 0.044 Uiso 1 1 calc R . .
H19B H 1.0625 0.1323 0.9449 0.044 Uiso 1 1 calc R . .
H19C H 1.1742 0.1747 0.8849 0.044 Uiso 1 1 calc R . .
C20 C 0.9337(2) -0.02232(11) 0.87136(15) 0.0348(5) Uani 1 1 d . . .
H20A H 0.8464 -0.0497 0.8582 0.052 Uiso 1 1 calc R . .
H20B H 0.9315 0.0028 0.9313 0.052 Uiso 1 1 calc R . .
H20C H 1.0098 -0.0599 0.8714 0.052 Uiso 1 1 calc R . .
C21 C 0.6576(2) 0.06592(13) 0.95598(14) 0.0375(5) Uani 1 1 d . . .
H21A H 0.5761 0.0945 0.9747 0.056 Uiso 1 1 calc R . .
H21B H 0.7363 0.0785 0.9975 0.056 Uiso 1 1 calc R . .
H21C H 0.6395 0.0096 0.9581 0.056 Uiso 1 1 calc R . .
C22 C 0.68966(17) 0.08894(10) 0.86071(13) 0.0241(4) Uani 1 1 d . . .
C23 C 0.63576(17) 0.08159(9) 0.77877(13) 0.0220(4) Uani 1 1 d . . .
C24 C 0.51126(18) 0.04742(10) 0.73535(14) 0.0258(4) Uani 1 1 d . . .
C25 C 0.4848(2) 0.05164(11) 0.64080(15) 0.0335(5) Uani 1 1 d . . .
H25 H 0.5506 0.0755 0.6036 0.040 Uiso 1 1 calc R . .
C26 C 0.3638(2) 0.02159(12) 0.60047(18) 0.0451(6) Uani 1 1 d . . .
H26 H 0.3478 0.0251 0.5362 0.054 Uiso 1 1 calc R . .
C27 C 0.2666(2) -0.01339(13) 0.65342(19) 0.0482(7) Uani 1 1 d . . .
H27 H 0.1837 -0.0335 0.6258 0.058 Uiso 1 1 calc R . .
C28 C 0.2910(2) -0.01874(12) 0.74652(19) 0.0445(6) Uani 1 1 d . . .
H28 H 0.2248 -0.0430 0.7830 0.053 Uiso 1 1 calc R . .
C29 C 0.41139(19) 0.01104(11) 0.78745(16) 0.0332(5) Uani 1 1 d . . .
H29 H 0.4265 0.0068 0.8517 0.040 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C22 2.0899(18) . ?
Ti1 C23 2.0968(16) . ?
Ti1 C11 2.4056(16) . ?
Ti1 C4 2.4059(16) . ?
Ti1 C15 2.4064(16) . ?
Ti1 C5 2.4083(16) . ?
Ti1 C12 2.4086(17) . ?
Ti1 C14 2.4138(16) . ?
Ti1 C3 2.4256(17) . ?
Ti1 C2 2.4328(17) . ?
Ti1 C13 2.4598(16) . ?
Ti1 C1 2.4755(17) . ?
C1 C2 1.405(3) . ?
C1 C5 1.411(2) . ?
C1 C6 1.499(3) . ?
C2 C3 1.431(3) . ?
C2 C7 1.505(3) . ?
C3 C4 1.421(3) . ?
C3 C8 1.498(3) . ?
C4 C5 1.416(3) . ?
C4 C9 1.504(2) . ?
C5 C10 1.501(3) . ?
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 1.413(2) . ?
C11 C12 1.419(2) . ?
C11 C16 1.502(2) . ?
C12 C13 1.422(2) . ?
C12 C17 1.500(2) . ?
C13 C14 1.414(2) . ?
C13 C18 1.503(2) . ?
C14 C15 1.421(2) . ?
C14 C19 1.505(2) . ?
C15 C20 1.498(2) . ?
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 . ?
C21 C22 1.497(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.296(3) . ?
C23 C24 1.464(2) . ?
C24 C25 1.401(3) . ?
C24 C29 1.406(3) . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Ti1 C23 36.06(7) . . ?
C22 Ti1 C11 92.30(6) . . ?
C23 Ti1 C11 81.46(6) . . ?
C22 Ti1 C4 119.98(7) . . ?
C23 Ti1 C4 135.17(6) . . ?
C11 Ti1 C4 143.04(6) . . ?
C22 Ti1 C15 79.57(6) . . ?
C23 Ti1 C15 89.59(6) . . ?
C11 Ti1 C15 34.14(6) . . ?
C4 Ti1 C15 129.08(6) . . ?
C22 Ti1 C5 86.63(6) . . ?
C23 Ti1 C5 103.59(6) . . ?
C11 Ti1 C5 169.15(6) . . ?
C4 Ti1 C5 34.22(6) . . ?
C15 Ti1 C5 135.37(6) . . ?
C22 Ti1 C12 126.54(6) . . ?
C23 Ti1 C12 108.63(6) . . ?
C11 Ti1 C12 34.30(6) . . ?
C4 Ti1 C12 111.64(6) . . ?
C15 Ti1 C12 56.78(6) . . ?
C5 Ti1 C12 145.87(6) . . ?
C22 Ti1 C14 103.66(6) . . ?
C23 Ti1 C14 123.16(6) . . ?
C11 Ti1 C14 56.87(6) . . ?
C4 Ti1 C14 95.52(6) . . ?
C15 Ti1 C14 34.28(5) . . ?
C5 Ti1 C14 112.92(6) . . ?
C12 Ti1 C14 56.74(6) . . ?
C22 Ti1 C3 136.29(7) . . ?
C23 Ti1 C3 124.70(7) . . ?
C11 Ti1 C3 128.29(6) . . ?
C4 Ti1 C3 34.20(6) . . ?
C15 Ti1 C3 142.76(6) . . ?
C5 Ti1 C3 56.65(6) . . ?
C12 Ti1 C3 94.81(6) . . ?
C14 Ti1 C3 111.71(6) . . ?
C22 Ti1 C2 107.33(7) . . ?
C23 Ti1 C2 90.59(6) . . ?
C11 Ti1 C2 134.05(6) . . ?
C4 Ti1 C2 56.64(6) . . ?
C15 Ti1 C2 167.84(7) . . ?
C5 Ti1 C2 56.18(6) . . ?
C12 Ti1 C2 111.84(6) . . ?
C14 Ti1 C2 145.95(6) . . ?
C3 Ti1 C2 34.25(6) . . ?
C22 Ti1 C13 135.05(6) . . ?
C23 Ti1 C13 137.83(6) . . ?
C11 Ti1 C13 56.37(5) . . ?
C4 Ti1 C13 86.87(6) . . ?
C15 Ti1 C13 56.22(5) . . ?
C5 Ti1 C13 117.96(6) . . ?
C12 Ti1 C13 33.93(5) . . ?
C14 Ti1 C13 33.72(6) . . ?
C3 Ti1 C13 86.65(6) . . ?
C2 Ti1 C13 117.61(6) . . ?
C22 Ti1 C1 80.40(6) . . ?
C23 Ti1 C1 79.63(6) . . ?
C11 Ti1 C1 156.57(6) . . ?
C4 Ti1 C1 56.02(6) . . ?
C15 Ti1 C1 157.89(6) . . ?
C5 Ti1 C1 33.56(6) . . ?
C12 Ti1 C1 145.10(6) . . ?
C14 Ti1 C1 146.47(6) . . ?
C3 Ti1 C1 55.92(6) . . ?
C2 Ti1 C1 33.25(6) . . ?
C13 Ti1 C1 140.77(6) . . ?
C2 C1 C5 108.07(16) . . ?
C2 C1 C6 125.80(17) . . ?
C5 C1 C6 126.08(18) . . ?
C2 C1 Ti1 71.71(10) . . ?
C5 C1 Ti1 70.61(9) . . ?
C6 C1 Ti1 125.37(12) . . ?
C1 C2 C3 108.29(16) . . ?
C1 C2 C7 126.31(18) . . ?
C3 C2 C7 125.08(19) . . ?
C1 C2 Ti1 75.04(10) . . ?
C3 C2 Ti1 72.60(9) . . ?
C7 C2 Ti1 123.37(12) . . ?
C4 C3 C2 107.22(17) . . ?
C4 C3 C8 127.36(19) . . ?
C2 C3 C8 124.07(18) . . ?
C4 C3 Ti1 72.14(9) . . ?
C2 C3 Ti1 73.15(9) . . ?
C8 C3 Ti1 130.47(13) . . ?
C5 C4 C3 107.88(15) . . ?
C5 C4 C9 123.32(17) . . ?
C3 C4 C9 127.48(18) . . ?
C5 C4 Ti1 72.98(9) . . ?
C3 C4 Ti1 73.66(9) . . ?
C9 C4 Ti1 129.35(12) . . ?
C1 C5 C4 108.39(16) . . ?
C1 C5 C10 126.59(17) . . ?
C4 C5 C10 124.67(16) . . ?
C1 C5 Ti1 75.83(10) . . ?
C4 C5 Ti1 72.80(9) . . ?
C10 C5 Ti1 122.76(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 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 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.88(14) . . ?
C15 C11 C16 125.06(16) . . ?
C12 C11 C16 126.50(17) . . ?
C15 C11 Ti1 72.96(9) . . ?
C12 C11 Ti1 72.97(9) . . ?
C16 C11 Ti1 126.53(11) . . ?
C11 C12 C13 108.02(15) . . ?
C11 C12 C17 124.93(16) . . ?
C13 C12 C17 126.49(16) . . ?
C11 C12 Ti1 72.73(10) . . ?
C13 C12 Ti1 75.01(9) . . ?
C17 C12 Ti1 124.84(12) . . ?
C14 C13 C12 107.82(14) . . ?
C14 C13 C18 125.22(15) . . ?
C12 C13 C18 125.52(16) . . ?
C14 C13 Ti1 71.35(9) . . ?
C12 C13 Ti1 71.06(9) . . ?
C18 C13 Ti1 133.86(11) . . ?
C13 C14 C15 107.99(15) . . ?
C13 C14 C19 127.14(15) . . ?
C15 C14 C19 124.48(16) . . ?
C13 C14 Ti1 74.92(9) . . ?
C15 C14 Ti1 72.57(9) . . ?
C19 C14 Ti1 123.95(12) . . ?
C11 C15 C14 108.17(15) . . ?
C11 C15 C20 125.59(16) . . ?
C14 C15 C20 125.81(17) . . ?
C11 C15 Ti1 72.90(9) . . ?
C14 C15 Ti1 73.14(9) . . ?
C20 C15 Ti1 125.73(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 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 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C21 138.39(17) . . ?
C23 C22 Ti1 72.26(11) . . ?
C21 C22 Ti1 149.12(14) . . ?
C22 C23 C24 137.31(18) . . ?
C22 C23 Ti1 71.68(11) . . ?
C24 C23 Ti1 150.58(14) . . ?
C25 C24 C29 117.33(18) . . ?
C25 C24 C23 121.52(18) . . ?
C29 C24 C23 121.13(18) . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 119.46(19) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.051
#===END
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1045443'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H44 Si Ti'
_chemical_formula_sum            'C31 H44 Si Ti'
_chemical_formula_weight         492.65
_chemical_compound_source        'synthesized by the authors'

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)
_symmetry_space_group_name_Hall  'P 2c -2ac'

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

_cell_length_a                   17.9326(6)
_cell_length_b                   9.3275(3)
_cell_length_c                   16.6995(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2793.26(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7145
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.8137
_exptl_absorpt_correction_T_max  0.8845
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16306
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5418
_reflns_number_gt                4919
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0428P)²+0.2505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(19)
_refine_ls_number_reflns         5418
_refine_ls_number_parameters     311
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.005
_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 0.625706(17) 0.18315(3) 0.74874(2) 0.01472(8) Uani 1 1 d . . .
Si1 Si 0.49028(3) 0.36038(6) 0.60020(3) 0.02101(12) Uani 1 1 d . . .
C1 C 0.56124(11) -0.0408(2) 0.76454(12) 0.0231(5) Uani 1 1 d . . .
C2 C 0.63066(13) -0.0560(2) 0.80369(14) 0.0266(5) Uani 1 1 d . . .
C3 C 0.68741(11) -0.05255(19) 0.74513(16) 0.0265(4) Uani 1 1 d . . .
C4 C 0.65353(13) -0.0267(2) 0.66974(14) 0.0260(5) Uani 1 1 d . . .
C5 C 0.57537(12) -0.0240(2) 0.68139(13) 0.0239(5) Uani 1 1 d . . .
C6 C 0.48573(14) -0.0667(3) 0.80050(17) 0.0384(6) Uani 1 1 d . . .
H6A H 0.4692 -0.1642 0.7875 0.058 Uiso 1 1 calc R . .
H6B H 0.4501 0.0027 0.7787 0.058 Uiso 1 1 calc R . .
H6C H 0.4886 -0.0556 0.8588 0.058 Uiso 1 1 calc R . .
C7 C 0.63969(17) -0.0892(3) 0.89152(15) 0.0416(6) Uani 1 1 d . . .
H7A H 0.6928 -0.1000 0.9041 0.062 Uiso 1 1 calc R . .
H7B H 0.6134 -0.1784 0.9042 0.062 Uiso 1 1 calc R . .
H7C H 0.6188 -0.0106 0.9234 0.062 Uiso 1 1 calc R . .
C8 C 0.76641(13) -0.1038(3) 0.7556(2) 0.0473(7) Uani 1 1 d . . .
H8A H 0.7803 -0.0979 0.8122 0.071 Uiso 1 1 calc R . .
H8B H 0.8000 -0.0435 0.7238 0.071 Uiso 1 1 calc R . .
H8C H 0.7703 -0.2035 0.7375 0.071 Uiso 1 1 calc R . .
C9 C 0.69407(15) -0.0202(3) 0.59121(16) 0.0451(7) Uani 1 1 d . . .
H9A H 0.7417 0.0297 0.5985 0.068 Uiso 1 1 calc R . .
H9B H 0.6636 0.0316 0.5520 0.068 Uiso 1 1 calc R . .
H9C H 0.7034 -0.1178 0.5719 0.068 Uiso 1 1 calc R . .
C10 C 0.51615(15) -0.0225(2) 0.61834(15) 0.0385(6) Uani 1 1 d . . .
H10A H 0.4967 -0.1197 0.6109 0.058 Uiso 1 1 calc R . .
H10B H 0.5374 0.0121 0.5678 0.058 Uiso 1 1 calc R . .
H10C H 0.4756 0.0412 0.6350 0.058 Uiso 1 1 calc R . .
C11 C 0.65314(12) 0.4356(2) 0.79029(13) 0.0251(5) Uani 1 1 d . . .
C12 C 0.67564(12) 0.3416(2) 0.85205(13) 0.0253(5) Uani 1 1 d . . .
C13 C 0.73526(12) 0.2554(2) 0.82301(12) 0.0243(5) Uani 1 1 d . . .
C14 C 0.74666(10) 0.2915(2) 0.74167(15) 0.0236(4) Uani 1 1 d . . .
C15 C 0.69521(12) 0.4017(2) 0.72168(12) 0.0253(5) Uani 1 1 d . . .
C16 C 0.59784(15) 0.5544(3) 0.79732(17) 0.0398(6) Uani 1 1 d . . .
H16A H 0.6215 0.6452 0.7822 0.060 Uiso 1 1 calc R . .
H16B H 0.5801 0.5606 0.8527 0.060 Uiso 1 1 calc R . .
H16C H 0.5556 0.5356 0.7617 0.060 Uiso 1 1 calc R . .
C17 C 0.64987(16) 0.3465(3) 0.93757(14) 0.0416(6) Uani 1 1 d . . .
H17A H 0.6832 0.4086 0.9686 0.062 Uiso 1 1 calc R . .
H17B H 0.6506 0.2495 0.9601 0.062 Uiso 1 1 calc R . .
H17C H 0.5990 0.3846 0.9398 0.062 Uiso 1 1 calc R . .
C18 C 0.78734(14) 0.1737(3) 0.87659(15) 0.0390(6) Uani 1 1 d . . .
H18A H 0.8269 0.1300 0.8443 0.058 Uiso 1 1 calc R . .
H18B H 0.7596 0.0985 0.9047 0.058 Uiso 1 1 calc R . .
H18C H 0.8095 0.2394 0.9157 0.058 Uiso 1 1 calc R . .
C19 C 0.81175(13) 0.2491(3) 0.69032(16) 0.0398(6) Uani 1 1 d . . .
H19A H 0.8472 0.3289 0.6874 0.060 Uiso 1 1 calc R . .
H19B H 0.7941 0.2256 0.6364 0.060 Uiso 1 1 calc R . .
H19C H 0.8364 0.1652 0.7137 0.060 Uiso 1 1 calc R . .
C20 C 0.69494(15) 0.4815(3) 0.64308(15) 0.0404(6) Uani 1 1 d . . .
H20A H 0.6484 0.5358 0.6380 0.061 Uiso 1 1 calc R . .
H20B H 0.6988 0.4128 0.5989 0.061 Uiso 1 1 calc R . .
H20C H 0.7374 0.5475 0.6413 0.061 Uiso 1 1 calc R . .
C21 C 0.53348(11) 0.2814(2) 0.69096(12) 0.0175(4) Uani 1 1 d . . .
C22 C 0.51879(10) 0.2630(2) 0.76666(11) 0.0165(4) Uani 1 1 d . . .
C23 C 0.45796(11) 0.2986(2) 0.82272(12) 0.0177(4) Uani 1 1 d . . .
C24 C 0.39897(11) 0.3889(2) 0.80085(12) 0.0213(4) Uani 1 1 d . . .
H24 H 0.3986 0.4296 0.7487 0.026 Uiso 1 1 calc R . .
C25 C 0.34127(12) 0.4205(2) 0.85292(13) 0.0261(5) Uani 1 1 d . . .
H25 H 0.3018 0.4815 0.8364 0.031 Uiso 1 1 calc R . .
C26 C 0.34142(13) 0.3624(3) 0.92946(13) 0.0295(5) Uani 1 1 d . . .
H26 H 0.3017 0.3827 0.9654 0.035 Uiso 1 1 calc R . .
C27 C 0.39924(13) 0.2756(3) 0.95296(13) 0.0279(5) Uani 1 1 d . . .
H27 H 0.3995 0.2359 1.0054 0.034 Uiso 1 1 calc R . .
C28 C 0.45730(12) 0.2452(2) 0.90077(12) 0.0234(4) Uani 1 1 d . . .
H28 H 0.4974 0.1868 0.9185 0.028 Uiso 1 1 calc R . .
C29 C 0.39222(13) 0.2960(3) 0.58399(15) 0.0320(5) Uani 1 1 d . . .
H29A H 0.3929 0.1943 0.5692 0.048 Uiso 1 1 calc R . .
H29B H 0.3691 0.3517 0.5409 0.048 Uiso 1 1 calc R . .
H29C H 0.3635 0.3085 0.6334 0.048 Uiso 1 1 calc R . .
C30 C 0.54398(14) 0.3184(3) 0.50701(13) 0.0323(5) Uani 1 1 d . . .
H30A H 0.5959 0.3489 0.5137 0.048 Uiso 1 1 calc R . .
H30B H 0.5218 0.3694 0.4616 0.048 Uiso 1 1 calc R . .
H30C H 0.5424 0.2149 0.4970 0.048 Uiso 1 1 calc R . .
C31 C 0.48584(13) 0.5608(2) 0.61002(13) 0.0297(5) Uani 1 1 d . . .
H31A H 0.4629 0.5860 0.6614 0.045 Uiso 1 1 calc R . .
H31B H 0.4560 0.6004 0.5662 0.045 Uiso 1 1 calc R . .
H31C H 0.5364 0.6005 0.6077 0.045 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C22 2.0786(19) . ?
Ti1 C21 2.123(2) . ?
Ti1 C14 2.3960(18) . ?
Ti1 C1 2.4020(19) . ?
Ti1 C5 2.411(2) . ?
Ti1 C4 2.413(2) . ?
Ti1 C2 2.414(2) . ?
Ti1 C13 2.419(2) . ?
Ti1 C15 2.432(2) . ?
Ti1 C12 2.442(2) . ?
Ti1 C3 2.4620(18) . ?
Ti1 C11 2.503(2) . ?
Si1 C21 1.855(2) . ?
Si1 C30 1.872(2) . ?
Si1 C29 1.878(2) . ?
Si1 C31 1.878(2) . ?
C1 C2 1.413(3) . ?
C1 C5 1.420(3) . ?
C1 C6 1.501(3) . ?
C2 C3 1.412(3) . ?
C2 C7 1.508(3) . ?
C3 C4 1.418(3) . ?
C3 C8 1.505(3) . ?
C4 C5 1.415(3) . ?
C4 C9 1.501(3) . ?
C5 C10 1.496(3) . ?
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 1.408(3) . ?
C11 C12 1.412(3) . ?
C11 C16 1.492(3) . ?
C12 C13 1.423(3) . ?
C12 C17 1.502(3) . ?
C13 C14 1.415(3) . ?
C13 C18 1.501(3) . ?
C14 C15 1.421(3) . ?
C14 C19 1.501(3) . ?
C15 C20 1.509(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 . ?
C21 C22 1.302(3) . ?
C22 C23 1.475(3) . ?
C23 C28 1.396(3) . ?
C23 C24 1.401(3) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C22 Ti1 C21 36.10(8) . . ?
C22 Ti1 C14 133.69(7) . . ?
C21 Ti1 C14 120.06(8) . . ?
C22 Ti1 C1 81.49(7) . . ?
C21 Ti1 C1 92.88(7) . . ?
C14 Ti1 C1 143.91(7) . . ?
C22 Ti1 C5 90.52(7) . . ?
C21 Ti1 C5 80.91(7) . . ?
C14 Ti1 C5 130.85(7) . . ?
C1 Ti1 C5 34.33(7) . . ?
C22 Ti1 C4 124.08(8) . . ?
C21 Ti1 C4 105.24(8) . . ?
C14 Ti1 C4 97.37(7) . . ?
C1 Ti1 C4 56.90(8) . . ?
C5 Ti1 C4 34.12(8) . . ?
C22 Ti1 C2 108.09(8) . . ?
C21 Ti1 C2 126.90(8) . . ?
C14 Ti1 C2 112.05(8) . . ?
C1 Ti1 C2 34.13(7) . . ?
C5 Ti1 C2 56.67(8) . . ?
C4 Ti1 C2 56.66(8) . . ?
C22 Ti1 C13 125.13(7) . . ?
C21 Ti1 C13 138.22(8) . . ?
C14 Ti1 C13 34.17(8) . . ?
C1 Ti1 C13 125.22(7) . . ?
C5 Ti1 C13 140.04(7) . . ?
C4 Ti1 C13 109.78(8) . . ?
C2 Ti1 C13 91.86(8) . . ?
C22 Ti1 C15 101.47(8) . . ?
C21 Ti1 C15 87.31(7) . . ?
C14 Ti1 C15 34.22(7) . . ?
C1 Ti1 C15 174.96(7) . . ?
C5 Ti1 C15 140.99(8) . . ?
C4 Ti1 C15 118.21(8) . . ?
C2 Ti1 C15 145.75(8) . . ?
C13 Ti1 C15 56.33(7) . . ?
C22 Ti1 C12 91.12(7) . . ?
C21 Ti1 C12 110.23(8) . . ?
C14 Ti1 C12 56.46(7) . . ?
C1 Ti1 C12 128.70(7) . . ?
C5 Ti1 C12 162.16(7) . . ?
C4 Ti1 C12 143.27(8) . . ?
C2 Ti1 C12 106.09(8) . . ?
C13 Ti1 C12 34.04(7) . . ?
C15 Ti1 C12 55.66(7) . . ?
C22 Ti1 C3 137.58(7) . . ?
C21 Ti1 C3 136.42(8) . . ?
C14 Ti1 C3 88.21(7) . . ?
C1 Ti1 C3 56.11(7) . . ?
C5 Ti1 C3 56.03(7) . . ?
C4 Ti1 C3 33.81(8) . . ?
C2 Ti1 C3 33.64(8) . . ?
C13 Ti1 C3 84.04(7) . . ?
C15 Ti1 C3 120.91(7) . . ?
C12 Ti1 C3 113.14(8) . . ?
C22 Ti1 C11 78.71(7) . . ?
C21 Ti1 C11 82.72(7) . . ?
C14 Ti1 C11 55.87(7) . . ?
C1 Ti1 C11 151.89(7) . . ?
C5 Ti1 C11 163.05(7) . . ?
C4 Ti1 C11 150.93(8) . . ?
C2 Ti1 C11 139.16(8) . . ?
C13 Ti1 C11 55.69(7) . . ?
C15 Ti1 C11 33.10(7) . . ?
C12 Ti1 C11 33.16(7) . . ?
C3 Ti1 C11 139.31(7) . . ?
C21 Si1 C30 112.42(10) . . ?
C21 Si1 C29 112.45(10) . . ?
C30 Si1 C29 107.16(11) . . ?
C21 Si1 C31 109.99(10) . . ?
C30 Si1 C31 107.62(11) . . ?
C29 Si1 C31 106.92(11) . . ?
C2 C1 C5 107.84(19) . . ?
C2 C1 C6 126.4(2) . . ?
C5 C1 C6 124.7(2) . . ?
C2 C1 Ti1 73.40(11) . . ?
C5 C1 Ti1 73.17(12) . . ?
C6 C1 Ti1 128.19(15) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 C7 127.0(2) . . ?
C1 C2 C7 124.4(2) . . ?
C3 C2 Ti1 75.05(11) . . ?
C1 C2 Ti1 72.47(11) . . ?
C7 C2 Ti1 124.29(15) . . ?
C2 C3 C4 108.06(19) . . ?
C2 C3 C8 126.2(2) . . ?
C4 C3 C8 124.1(2) . . ?
C2 C3 Ti1 71.31(11) . . ?
C4 C3 Ti1 71.20(11) . . ?
C8 C3 Ti1 134.74(15) . . ?
C5 C4 C3 107.78(19) . . ?
C5 C4 C9 126.8(2) . . ?
C3 C4 C9 125.1(2) . . ?
C5 C4 Ti1 72.85(12) . . ?
C3 C4 Ti1 74.99(11) . . ?
C9 C4 Ti1 123.04(16) . . ?
C4 C5 C1 108.00(19) . . ?
C4 C5 C10 127.3(2) . . ?
C1 C5 C10 124.2(2) . . ?
C4 C5 Ti1 73.02(12) . . ?
C1 C5 Ti1 72.50(11) . . ?
C10 C5 Ti1 125.93(15) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 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 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.58(19) . . ?
C15 C11 C16 125.9(2) . . ?
C12 C11 C16 126.4(2) . . ?
C15 C11 Ti1 70.65(12) . . ?
C12 C11 Ti1 71.02(12) . . ?
C16 C11 Ti1 126.16(15) . . ?
C11 C12 C13 108.46(19) . . ?
C11 C12 C17 126.0(2) . . ?
C13 C12 C17 124.9(2) . . ?
C11 C12 Ti1 75.82(12) . . ?
C13 C12 Ti1 72.10(12) . . ?
C17 C12 Ti1 125.27(15) . . ?
C14 C13 C12 107.52(19) . . ?
C14 C13 C18 127.1(2) . . ?
C12 C13 C18 123.4(2) . . ?
C14 C13 Ti1 72.02(11) . . ?
C12 C13 Ti1 73.86(12) . . ?
C18 C13 Ti1 132.05(15) . . ?
C13 C14 C15 107.71(18) . . ?
C13 C14 C19 126.7(2) . . ?
C15 C14 C19 124.1(2) . . ?
C13 C14 Ti1 73.81(11) . . ?
C15 C14 Ti1 74.27(11) . . ?
C19 C14 Ti1 128.37(15) . . ?
C11 C15 C14 108.60(19) . . ?
C11 C15 C20 126.6(2) . . ?
C14 C15 C20 124.3(2) . . ?
C11 C15 Ti1 76.24(12) . . ?
C14 C15 Ti1 71.51(11) . . ?
C20 C15 Ti1 124.98(15) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 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 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si1 139.53(17) . . ?
C22 C21 Ti1 70.11(12) . . ?
Si1 C21 Ti1 150.26(12) . . ?
C21 C22 C23 137.39(19) . . ?
C21 C22 Ti1 73.79(12) . . ?
C23 C22 Ti1 148.64(14) . . ?
C28 C23 C24 116.86(19) . . ?
C28 C23 C22 121.25(18) . . ?
C24 C23 C22 121.88(18) . . ?
C25 C24 C23 121.9(2) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 121.3(2) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.043
#===END
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1045444'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H48 Si Ti'
_chemical_formula_sum            'C29 H48 Si Ti'
_chemical_formula_weight         472.66
_chemical_compound_source        'synthesized by the authors'

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   19.4682(7)
_cell_length_b                   12.6977(5)
_cell_length_c                   22.4521(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.201(2)
_cell_angle_gamma                90.00
_cell_volume                     5550.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9527
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.44

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_T_max  0.8912
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68429
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         27.50
_reflns_number_total             25472
_reflns_number_gt                20478
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_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+0.0528P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         25472
_refine_ls_number_parameters     1182
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.014
_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
Ti1A Ti 0.63221(3) 0.19575(5) 0.18060(2) 0.01450(12) Uani 1 1 d . . .
Si1A Si 0.56173(5) 0.07414(8) 0.03550(4) 0.0231(2) Uani 1 1 d . . .
C1A C 0.69784(18) 0.0310(3) 0.17910(15) 0.0230(7) Uani 1 1 d . . .
C2A C 0.64574(17) 0.0211(3) 0.22191(17) 0.0237(8) Uani 1 1 d . . .
C3A C 0.66095(18) 0.0893(3) 0.26959(15) 0.0257(8) Uani 1 1 d . . .
C4A C 0.72023(18) 0.1474(3) 0.25464(16) 0.0267(8) Uani 1 1 d . . .
C5A C 0.74316(16) 0.1105(3) 0.19907(16) 0.0244(8) Uani 1 1 d . . .
C6A C 0.7066(2) -0.0380(3) 0.12586(16) 0.0373(10) Uani 1 1 d . . .
H6A1 H 0.7398 -0.0937 0.1350 0.056 Uiso 1 1 calc R . .
H6A2 H 0.7234 0.0041 0.0924 0.056 Uiso 1 1 calc R . .
H6A3 H 0.6623 -0.0697 0.1152 0.056 Uiso 1 1 calc R . .
C7A C 0.58900(19) -0.0588(3) 0.22173(18) 0.0387(10) Uani 1 1 d . . .
H7A1 H 0.5516 -0.0343 0.1959 0.058 Uiso 1 1 calc R . .
H7A2 H 0.5718 -0.0681 0.2624 0.058 Uiso 1 1 calc R . .
H7A3 H 0.6065 -0.1261 0.2068 0.058 Uiso 1 1 calc R . .
C8A C 0.6304(2) 0.0811(4) 0.33088(17) 0.0450(11) Uani 1 1 d . . .
H8A1 H 0.5801 0.0818 0.3278 0.067 Uiso 1 1 calc R . .
H8A2 H 0.6457 0.1409 0.3551 0.067 Uiso 1 1 calc R . .
H8A3 H 0.6454 0.0153 0.3496 0.067 Uiso 1 1 calc R . .
C9A C 0.7621(2) 0.2179(3) 0.29519(19) 0.0505(11) Uani 1 1 d . . .
H9A1 H 0.8096 0.1925 0.2967 0.076 Uiso 1 1 calc R . .
H9A2 H 0.7425 0.2167 0.3353 0.076 Uiso 1 1 calc R . .
H9A3 H 0.7613 0.2901 0.2798 0.076 Uiso 1 1 calc R . .
C10A C 0.81335(18) 0.1334(3) 0.17529(19) 0.0440(11) Uani 1 1 d . . .
H10A H 0.8198 0.2098 0.1724 0.066 Uiso 1 1 calc R . .
H10B H 0.8181 0.1018 0.1357 0.066 Uiso 1 1 calc R . .
H10C H 0.8480 0.1036 0.2022 0.066 Uiso 1 1 calc R . .
C11A C 0.56716(17) 0.3570(3) 0.15866(16) 0.0223(7) Uani 1 1 d . . .
C12A C 0.52098(16) 0.2774(3) 0.17489(16) 0.0225(8) Uani 1 1 d . . .
C13A C 0.53254(18) 0.2544(3) 0.23542(17) 0.0263(8) Uani 1 1 d . . .
C14A C 0.58618(18) 0.3177(3) 0.25644(16) 0.0253(8) Uani 1 1 d . . .
C15A C 0.60965(17) 0.3788(3) 0.20829(16) 0.0238(8) Uani 1 1 d . . .
C16A C 0.5640(2) 0.4172(3) 0.10107(17) 0.0370(9) Uani 1 1 d . . .
H16A H 0.5607 0.3676 0.0677 0.055 Uiso 1 1 calc R . .
H16B H 0.6056 0.4599 0.0969 0.055 Uiso 1 1 calc R . .
H16C H 0.5236 0.4632 0.1011 0.055 Uiso 1 1 calc R . .
C17A C 0.46067(17) 0.2395(3) 0.13870(17) 0.0372(10) Uani 1 1 d . . .
H17A H 0.4216 0.2870 0.1447 0.056 Uiso 1 1 calc R . .
H17B H 0.4481 0.1683 0.1514 0.056 Uiso 1 1 calc R . .
H17C H 0.4730 0.2386 0.0964 0.056 Uiso 1 1 calc R . .
C18A C 0.48492(18) 0.1864(3) 0.27213(17) 0.0390(9) Uani 1 1 d . . .
H18A H 0.4963 0.1942 0.3144 0.058 Uiso 1 1 calc R . .
H18B H 0.4903 0.1126 0.2604 0.058 Uiso 1 1 calc R . .
H18C H 0.4373 0.2085 0.2653 0.058 Uiso 1 1 calc R . .
C19A C 0.6047(2) 0.3395(3) 0.32081(17) 0.0414(10) Uani 1 1 d . . .
H19A H 0.5753 0.2974 0.3469 0.062 Uiso 1 1 calc R . .
H19B H 0.5980 0.4144 0.3294 0.062 Uiso 1 1 calc R . .
H19C H 0.6529 0.3207 0.3278 0.062 Uiso 1 1 calc R . .
C20A C 0.66469(18) 0.4630(3) 0.21299(19) 0.0378(9) Uani 1 1 d . . .
H20A H 0.6630 0.4954 0.2526 0.057 Uiso 1 1 calc R . .
H20B H 0.6567 0.5170 0.1825 0.057 Uiso 1 1 calc R . .
H20C H 0.7099 0.4311 0.2069 0.057 Uiso 1 1 calc R . .
C21A C 0.61234(17) 0.1505(2) 0.09074(15) 0.0162(7) Uani 1 1 d . . .
C22A C 0.66302(16) 0.2176(3) 0.09198(14) 0.0171(7) Uani 1 1 d . . .
C23A C 0.70998(16) 0.2706(3) 0.04473(16) 0.0205(8) Uani 1 1 d . . .
C24A C 0.6699(2) 0.3077(3) -0.00978(16) 0.0362(9) Uani 1 1 d . . .
H24A H 0.6378 0.3633 0.0019 0.054 Uiso 1 1 calc R . .
H24B H 0.6443 0.2484 -0.0268 0.054 Uiso 1 1 calc R . .
H24C H 0.7020 0.3353 -0.0395 0.054 Uiso 1 1 calc R . .
C25A C 0.76228(17) 0.1867(3) 0.02288(16) 0.0351(9) Uani 1 1 d . . .
H25A H 0.7375 0.1273 0.0051 0.053 Uiso 1 1 calc R . .
H25B H 0.7898 0.1618 0.0567 0.053 Uiso 1 1 calc R . .
H25C H 0.7926 0.2182 -0.0070 0.053 Uiso 1 1 calc R . .
C26A C 0.75026(19) 0.3613(3) 0.07238(19) 0.0362(9) Uani 1 1 d . . .
H26A H 0.7833 0.3885 0.0434 0.054 Uiso 1 1 calc R . .
H26B H 0.7749 0.3362 0.1078 0.054 Uiso 1 1 calc R . .
H26C H 0.7185 0.4176 0.0838 0.054 Uiso 1 1 calc R . .
C27A C 0.6165(2) -0.0041(3) -0.01714(17) 0.0406(10) Uani 1 1 d . . .
H27A H 0.6431 -0.0563 0.0054 0.061 Uiso 1 1 calc R . .
H27B H 0.6480 0.0434 -0.0380 0.061 Uiso 1 1 calc R . .
H27C H 0.5871 -0.0401 -0.0462 0.061 Uiso 1 1 calc R . .
C28A C 0.5057(2) 0.1600(3) -0.01293(17) 0.0366(10) Uani 1 1 d . . .
H28A H 0.5063 0.1333 -0.0539 0.055 Uiso 1 1 calc R . .
H28B H 0.5233 0.2324 -0.0123 0.055 Uiso 1 1 calc R . .
H28C H 0.4586 0.1590 0.0022 0.055 Uiso 1 1 calc R . .
C29A C 0.5046(2) -0.0236(3) 0.07177(17) 0.0353(9) Uani 1 1 d . . .
H29A H 0.5324 -0.0809 0.0884 0.053 Uiso 1 1 calc R . .
H29B H 0.4724 -0.0522 0.0423 0.053 Uiso 1 1 calc R . .
H29C H 0.4789 0.0107 0.1038 0.053 Uiso 1 1 calc R . .
Ti1B Ti 0.87500(3) 0.69899(5) 0.42894(2) 0.01695(13) Uani 1 1 d . . .
Si1B Si 0.94708(5) 0.57779(8) 0.28597(5) 0.0280(2) Uani 1 1 d . . .
C1B C 0.97087(19) 0.8199(3) 0.41047(16) 0.0304(9) Uani 1 1 d . . .
C2B C 0.99068(18) 0.7545(3) 0.45795(18) 0.0313(9) Uani 1 1 d . . .
C3B C 0.9495(2) 0.7768(3) 0.50686(16) 0.0318(9) Uani 1 1 d . . .
C4B C 0.9014(2) 0.8519(3) 0.49031(19) 0.0361(10) Uani 1 1 d . . .
C5B C 0.9144(2) 0.8816(3) 0.4303(2) 0.0373(10) Uani 1 1 d . . .
C6B C 1.0066(2) 0.8331(4) 0.35291(18) 0.0625(15) Uani 1 1 d . . .
H6B1 H 1.0373 0.8943 0.3551 0.094 Uiso 1 1 calc R . .
H6B2 H 0.9727 0.8440 0.3212 0.094 Uiso 1 1 calc R . .
H6B3 H 1.0337 0.7698 0.3443 0.094 Uiso 1 1 calc R . .
C7B C 1.05131(18) 0.6805(4) 0.4580(2) 0.0510(12) Uani 1 1 d . . .
H7B1 H 1.0740 0.6833 0.4191 0.076 Uiso 1 1 calc R . .
H7B2 H 1.0354 0.6086 0.4657 0.076 Uiso 1 1 calc R . .
H7B3 H 1.0838 0.7017 0.4892 0.076 Uiso 1 1 calc R . .
C8B C 0.9674(2) 0.7429(4) 0.57017(17) 0.0542(13) Uani 1 1 d . . .
H8B1 H 0.9345 0.7741 0.5980 0.081 Uiso 1 1 calc R . .
H8B2 H 1.0139 0.7668 0.5801 0.081 Uiso 1 1 calc R . .
H8B3 H 0.9652 0.6659 0.5731 0.081 Uiso 1 1 calc R . .
C9B C 0.8518(2) 0.9104(4) 0.5292(2) 0.0637(15) Uani 1 1 d . . .
H9B1 H 0.8049 0.8866 0.5205 0.096 Uiso 1 1 calc R . .
H9B2 H 0.8554 0.9861 0.5213 0.096 Uiso 1 1 calc R . .
H9B3 H 0.8627 0.8966 0.5711 0.096 Uiso 1 1 calc R . .
C10B C 0.8846(3) 0.9785(3) 0.4016(3) 0.0689(16) Uani 1 1 d . . .
H10D H 0.8944 1.0400 0.4266 0.103 Uiso 1 1 calc R . .
H10E H 0.8348 0.9701 0.3973 0.103 Uiso 1 1 calc R . .
H10F H 0.9052 0.9884 0.3622 0.103 Uiso 1 1 calc R . .
C11B C 0.78012(19) 0.5723(3) 0.42396(17) 0.0309(9) Uani 1 1 d . . .
C12B C 0.8396(2) 0.5176(3) 0.44075(19) 0.0333(9) Uani 1 1 d . . .
C13B C 0.85932(18) 0.5542(3) 0.49735(18) 0.0328(9) Uani 1 1 d . . .
C14B C 0.8111(2) 0.6299(3) 0.51555(16) 0.0320(9) Uani 1 1 d . . .
C15B C 0.76378(18) 0.6435(3) 0.46914(18) 0.0306(9) Uani 1 1 d . . .
C16B C 0.7358(3) 0.5443(4) 0.37052(19) 0.0616(15) Uani 1 1 d . . .
H16D H 0.7072 0.4832 0.3801 0.092 Uiso 1 1 calc R . .
H16E H 0.7653 0.5274 0.3366 0.092 Uiso 1 1 calc R . .
H16F H 0.7063 0.6043 0.3604 0.092 Uiso 1 1 calc R . .
C17B C 0.8701(3) 0.4248(3) 0.4091(2) 0.0657(16) Uani 1 1 d . . .
H17D H 0.8453 0.3607 0.4205 0.099 Uiso 1 1 calc R . .
H17E H 0.9186 0.4178 0.4203 0.099 Uiso 1 1 calc R . .
H17F H 0.8663 0.4352 0.3660 0.099 Uiso 1 1 calc R . .
C18B C 0.9141(2) 0.5010(4) 0.5349(2) 0.0620(15) Uani 1 1 d . . .
H18D H 0.9149 0.5327 0.5747 0.093 Uiso 1 1 calc R . .
H18E H 0.9590 0.5103 0.5160 0.093 Uiso 1 1 calc R . .
H18F H 0.9037 0.4257 0.5382 0.093 Uiso 1 1 calc R . .
C19B C 0.7993(2) 0.6691(4) 0.57819(17) 0.0595(14) Uani 1 1 d . . .
H19D H 0.7880 0.7443 0.5771 0.089 Uiso 1 1 calc R . .
H19E H 0.8410 0.6584 0.6020 0.089 Uiso 1 1 calc R . .
H19F H 0.7612 0.6300 0.5961 0.089 Uiso 1 1 calc R . .
C20B C 0.7000(2) 0.7110(4) 0.4717(2) 0.0613(14) Uani 1 1 d . . .
H20D H 0.6835 0.7247 0.4311 0.092 Uiso 1 1 calc R . .
H20E H 0.7108 0.7779 0.4913 0.092 Uiso 1 1 calc R . .
H20F H 0.6643 0.6741 0.4942 0.092 Uiso 1 1 calc R . .
C21B C 0.89563(17) 0.6550(3) 0.33920(15) 0.0202(8) Uani 1 1 d . . .
C22B C 0.84606(17) 0.7241(3) 0.33926(15) 0.0196(7) Uani 1 1 d . . .
C23B C 0.80075(18) 0.7814(3) 0.29216(16) 0.0232(8) Uani 1 1 d . . .
C24B C 0.8439(2) 0.8656(4) 0.2601(2) 0.0526(12) Uani 1 1 d . . .
H24D H 0.8157 0.9004 0.2297 0.079 Uiso 1 1 calc R . .
H24E H 0.8835 0.8321 0.2411 0.079 Uiso 1 1 calc R . .
H24F H 0.8599 0.9179 0.2890 0.079 Uiso 1 1 calc R . .
C25B C 0.7757(2) 0.7034(4) 0.24401(17) 0.0480(10) Uani 1 1 d . . .
H25D H 0.7483 0.6479 0.2627 0.072 Uiso 1 1 calc R . .
H25E H 0.8154 0.6720 0.2241 0.072 Uiso 1 1 calc R . .
H25F H 0.7474 0.7410 0.2147 0.072 Uiso 1 1 calc R . .
C26B C 0.7398(2) 0.8354(4) 0.3213(2) 0.0475(11) Uani 1 1 d . . .
H26D H 0.7165 0.8803 0.2920 0.071 Uiso 1 1 calc R . .
H26E H 0.7559 0.8786 0.3547 0.071 Uiso 1 1 calc R . .
H26F H 0.7076 0.7820 0.3359 0.071 Uiso 1 1 calc R . .
C27B C 0.9824(2) 0.6599(4) 0.22377(18) 0.0449(11) Uani 1 1 d . . .
H27D H 0.9445 0.6953 0.2030 0.067 Uiso 1 1 calc R . .
H27E H 1.0071 0.6146 0.1958 0.067 Uiso 1 1 calc R . .
H27F H 1.0139 0.7128 0.2401 0.067 Uiso 1 1 calc R . .
C28B C 1.0236(2) 0.5153(4) 0.3215(2) 0.0492(11) Uani 1 1 d . . .
H28D H 1.0597 0.5684 0.3271 0.074 Uiso 1 1 calc R . .
H28E H 1.0408 0.4588 0.2959 0.074 Uiso 1 1 calc R . .
H28F H 1.0107 0.4861 0.3603 0.074 Uiso 1 1 calc R . .
C29B C 0.8954(2) 0.4704(3) 0.24941(18) 0.0430(11) Uani 1 1 d . . .
H29D H 0.8884 0.4129 0.2778 0.064 Uiso 1 1 calc R . .
H29E H 0.9202 0.4439 0.2146 0.064 Uiso 1 1 calc R . .
H29F H 0.8508 0.4986 0.2368 0.064 Uiso 1 1 calc R . .
Ti1C Ti 0.37585(3) 0.69906(5) 0.31474(2) 0.01675(12) Uani 1 1 d . . .
Si1C Si 0.43258(6) 0.59252(9) 0.46684(5) 0.0319(3) Uani 1 1 d . . .
C1C C 0.27800(18) 0.5766(3) 0.31590(17) 0.0314(9) Uani 1 1 d . . .
C2C C 0.33834(19) 0.5189(3) 0.30726(17) 0.0284(9) Uani 1 1 d . . .
C3C C 0.36469(17) 0.5474(3) 0.25013(16) 0.0250(8) Uani 1 1 d . . .
C4C C 0.31949(18) 0.6228(3) 0.22591(15) 0.0253(8) Uani 1 1 d . . .
C5C C 0.26863(18) 0.6431(3) 0.26689(17) 0.0320(9) Uani 1 1 d . . .
C6C C 0.2294(2) 0.5595(4) 0.36625(19) 0.0540(13) Uani 1 1 d . . .
H6C1 H 0.2008 0.4978 0.3579 0.081 Uiso 1 1 calc R . .
H6C2 H 0.2001 0.6217 0.3708 0.081 Uiso 1 1 calc R . .
H6C3 H 0.2555 0.5480 0.4031 0.081 Uiso 1 1 calc R . .
C7C C 0.3638(3) 0.4273(3) 0.3429(2) 0.0517(12) Uani 1 1 d . . .
H7C1 H 0.3513 0.4369 0.3848 0.078 Uiso 1 1 calc R . .
H7C2 H 0.4139 0.4226 0.3395 0.078 Uiso 1 1 calc R . .
H7C3 H 0.3429 0.3623 0.3278 0.078 Uiso 1 1 calc R . .
C8C C 0.42056(19) 0.4869(3) 0.21952(18) 0.0403(10) Uani 1 1 d . . .
H8C1 H 0.4195 0.5025 0.1768 0.060 Uiso 1 1 calc R . .
H8C2 H 0.4134 0.4113 0.2257 0.060 Uiso 1 1 calc R . .
H8C3 H 0.4652 0.5075 0.2361 0.060 Uiso 1 1 calc R . .
C9C C 0.3149(2) 0.6567(3) 0.16154(16) 0.0422(10) Uani 1 1 d . . .
H9C1 H 0.2772 0.6190 0.1419 0.063 Uiso 1 1 calc R . .
H9C2 H 0.3582 0.6403 0.1414 0.063 Uiso 1 1 calc R . .
H9C3 H 0.3064 0.7327 0.1596 0.063 Uiso 1 1 calc R . .
C10C C 0.20651(19) 0.7146(4) 0.2569(2) 0.0561(12) Uani 1 1 d . . .
H10G H 0.2080 0.7437 0.2165 0.084 Uiso 1 1 calc R . .
H10H H 0.2074 0.7722 0.2859 0.084 Uiso 1 1 calc R . .
H10I H 0.1642 0.6737 0.2619 0.084 Uiso 1 1 calc R . .
C11C C 0.4701(2) 0.8234(3) 0.33661(17) 0.0341(10) Uani 1 1 d . . .
C12C C 0.49433(18) 0.7484(3) 0.29531(18) 0.0314(9) Uani 1 1 d . . .
C13C C 0.45855(19) 0.7641(3) 0.24059(17) 0.0289(9) Uani 1 1 d . . .
C14C C 0.40910(19) 0.8445(3) 0.25041(19) 0.0326(9) Uani 1 1 d . . .
C15C C 0.4173(2) 0.8798(3) 0.3100(2) 0.0364(10) Uani 1 1 d . . .
C16C C 0.5017(2) 0.8435(4) 0.39726(19) 0.0606(14) Uani 1 1 d . . .
H16G H 0.4999 0.9190 0.4061 0.091 Uiso 1 1 calc R . .
H16H H 0.5496 0.8200 0.3973 0.091 Uiso 1 1 calc R . .
H16I H 0.4760 0.8046 0.4276 0.091 Uiso 1 1 calc R . .
C17C C 0.55328(19) 0.6764(4) 0.3035(2) 0.0560(13) Uani 1 1 d . . .
H17G H 0.5691 0.6797 0.3450 0.084 Uiso 1 1 calc R . .
H17H H 0.5907 0.6975 0.2770 0.084 Uiso 1 1 calc R . .
H17I H 0.5391 0.6042 0.2941 0.084 Uiso 1 1 calc R . .
C18C C 0.4814(2) 0.7230(3) 0.18168(17) 0.0511(12) Uani 1 1 d . . .
H18G H 0.4519 0.6642 0.1697 0.077 Uiso 1 1 calc R . .
H18H H 0.5291 0.6987 0.1848 0.077 Uiso 1 1 calc R . .
H18I H 0.4783 0.7792 0.1519 0.077 Uiso 1 1 calc R . .
C19C C 0.3664(2) 0.9015(3) 0.2046(2) 0.0574(13) Uani 1 1 d . . .
H19G H 0.3176 0.8941 0.2144 0.086 Uiso 1 1 calc R . .
H19H H 0.3750 0.8712 0.1652 0.086 Uiso 1 1 calc R . .
H19I H 0.3788 0.9763 0.2044 0.086 Uiso 1 1 calc R . .
C20C C 0.3828(3) 0.9778(3) 0.3334(3) 0.0670(16) Uani 1 1 d . . .
H20G H 0.4053 0.9998 0.3705 0.101 Uiso 1 1 calc R . .
H20H H 0.3343 0.9630 0.3411 0.101 Uiso 1 1 calc R . .
H20I H 0.3865 1.0342 0.3038 0.101 Uiso 1 1 calc R . .
C21C C 0.38824(18) 0.6663(3) 0.40719(15) 0.0217(8) Uani 1 1 d . . .
C22C C 0.33964(18) 0.7354(3) 0.40024(17) 0.0243(8) Uani 1 1 d . . .
C23C C 0.29188(19) 0.7969(3) 0.44418(19) 0.0317(9) Uani 1 1 d . . .
C24C C 0.2635(2) 0.7233(4) 0.4923(2) 0.0619(14) Uani 1 1 d . . .
H24G H 0.3015 0.6953 0.5162 0.093 Uiso 1 1 calc R . .
H24H H 0.2387 0.6650 0.4733 0.093 Uiso 1 1 calc R . .
H24I H 0.2321 0.7626 0.5181 0.093 Uiso 1 1 calc R . .
C25C C 0.3320(2) 0.8853(4) 0.4757(2) 0.0627(15) Uani 1 1 d . . .
H25G H 0.3032 0.9170 0.5066 0.094 Uiso 1 1 calc R . .
H25H H 0.3449 0.9392 0.4466 0.094 Uiso 1 1 calc R . .
H25I H 0.3736 0.8560 0.4941 0.094 Uiso 1 1 calc R . .
C26C C 0.2322(2) 0.8472(4) 0.4088(2) 0.0635(15) Uani 1 1 d . . .
H26G H 0.2023 0.7917 0.3931 0.095 Uiso 1 1 calc R . .
H26H H 0.2508 0.8886 0.3757 0.095 Uiso 1 1 calc R . .
H26I H 0.2058 0.8934 0.4351 0.095 Uiso 1 1 calc R . .
C27C C 0.4651(2) 0.6786(4) 0.52945(18) 0.0562(13) Uani 1 1 d . . .
H27G H 0.4977 0.7303 0.5136 0.084 Uiso 1 1 calc R . .
H27H H 0.4881 0.6348 0.5594 0.084 Uiso 1 1 calc R . .
H27I H 0.4264 0.7155 0.5478 0.084 Uiso 1 1 calc R . .
C28C C 0.3746(2) 0.4933(4) 0.50190(19) 0.0514(12) Uani 1 1 d . . .
H28G H 0.3300 0.5259 0.5102 0.077 Uiso 1 1 calc R . .
H28H H 0.3951 0.4682 0.5392 0.077 Uiso 1 1 calc R . .
H28I H 0.3681 0.4338 0.4747 0.077 Uiso 1 1 calc R . .
C29C C 0.5095(2) 0.5198(4) 0.43967(19) 0.0499(12) Uani 1 1 d . . .
H29G H 0.4959 0.4719 0.4075 0.075 Uiso 1 1 calc R . .
H29H H 0.5296 0.4792 0.4725 0.075 Uiso 1 1 calc R . .
H29I H 0.5435 0.5701 0.4247 0.075 Uiso 1 1 calc R . .
Ti1D Ti 0.86954(3) 0.68974(4) 0.93678(2) 0.01465(12) Uani 1 1 d . . .
Si1D Si 0.92742(5) 0.59384(9) 0.78335(5) 0.0292(2) Uani 1 1 d . . .
C1D C 0.93802(17) 0.8498(3) 0.91981(16) 0.0221(7) Uani 1 1 d . . .
C2D C 0.98264(17) 0.7669(3) 0.93448(17) 0.0238(8) Uani 1 1 d . . .
C3D C 0.97053(17) 0.7392(3) 0.99506(15) 0.0205(7) Uani 1 1 d . . .
C4D C 0.91674(17) 0.8044(3) 1.01586(16) 0.0233(8) Uani 1 1 d . . .
C5D C 0.89570(17) 0.8700(3) 0.96860(16) 0.0226(8) Uani 1 1 d . . .
C6D C 0.9409(2) 0.9121(3) 0.86253(17) 0.0366(9) Uani 1 1 d . . .
H6D1 H 0.8976 0.9504 0.8570 0.055 Uiso 1 1 calc R . .
H6D2 H 0.9479 0.8639 0.8290 0.055 Uiso 1 1 calc R . .
H6D3 H 0.9790 0.9623 0.8645 0.055 Uiso 1 1 calc R . .
C7D C 1.04243(16) 0.7294(3) 0.89901(17) 0.0360(9) Uani 1 1 d . . .
H7D1 H 1.0327 0.7388 0.8565 0.054 Uiso 1 1 calc R . .
H7D2 H 1.0505 0.6547 0.9073 0.054 Uiso 1 1 calc R . .
H7D3 H 1.0833 0.7702 0.9099 0.054 Uiso 1 1 calc R . .
C8D C 1.01837(18) 0.6697(3) 1.03089(17) 0.0352(9) Uani 1 1 d . . .
H8D1 H 1.0079 0.6770 1.0734 0.053 Uiso 1 1 calc R . .
H8D2 H 1.0660 0.6911 1.0237 0.053 Uiso 1 1 calc R . .
H8D3 H 1.0122 0.5962 1.0188 0.053 Uiso 1 1 calc R . .
C9D C 0.8973(2) 0.8231(3) 1.08026(16) 0.0373(10) Uani 1 1 d . . .
H9D1 H 0.8986 0.8988 1.0888 0.056 Uiso 1 1 calc R . .
H9D2 H 0.9298 0.7864 1.1064 0.056 Uiso 1 1 calc R . .
H9D3 H 0.8508 0.7963 1.0873 0.056 Uiso 1 1 calc R . .
C10D C 0.84332(18) 0.9557(3) 0.97496(19) 0.0368(9) Uani 1 1 d . . .
H10J H 0.8355 0.9892 0.9362 0.055 Uiso 1 1 calc R . .
H10K H 0.8600 1.0084 1.0034 0.055 Uiso 1 1 calc R . .
H10L H 0.8001 0.9256 0.9894 0.055 Uiso 1 1 calc R . .
C11D C 0.80918(16) 0.5216(3) 0.93049(15) 0.0196(7) Uani 1 1 d . . .
C12D C 0.86282(17) 0.5103(3) 0.97255(15) 0.0208(7) Uani 1 1 d . . .
C13D C 0.84595(17) 0.5740(3) 1.02254(15) 0.0226(7) Uani 1 1 d . . .
C14D C 0.78579(18) 0.6282(3) 1.00972(15) 0.0238(8) Uani 1 1 d . . .
C15D C 0.76147(16) 0.5951(3) 0.95256(16) 0.0222(8) Uani 1 1 d . . .
C16D C 0.80043(19) 0.4579(3) 0.87479(15) 0.0307(9) Uani 1 1 d . . .
H16J H 0.7708 0.3972 0.8830 0.046 Uiso 1 1 calc R . .
H16K H 0.8454 0.4331 0.8612 0.046 Uiso 1 1 calc R . .
H16L H 0.7793 0.5016 0.8438 0.046 Uiso 1 1 calc R . .
C17D C 0.92216(19) 0.4353(3) 0.96799(17) 0.0340(9) Uani 1 1 d . . .
H17J H 0.9651 0.4728 0.9766 0.051 Uiso 1 1 calc R . .
H17K H 0.9239 0.4060 0.9276 0.051 Uiso 1 1 calc R . .
H17L H 0.9162 0.3780 0.9968 0.051 Uiso 1 1 calc R . .
C18D C 0.8780(2) 0.5609(3) 1.08384(16) 0.0379(10) Uani 1 1 d . . .
H18J H 0.9022 0.6258 1.0949 0.057 Uiso 1 1 calc R . .
H18K H 0.9106 0.5021 1.0832 0.057 Uiso 1 1 calc R . .
H18L H 0.8419 0.5465 1.1130 0.057 Uiso 1 1 calc R . .
C19D C 0.74223(18) 0.6932(3) 1.05173(16) 0.0406(9) Uani 1 1 d . . .
H19J H 0.7653 0.6983 1.0905 0.061 Uiso 1 1 calc R . .
H19K H 0.6974 0.6594 1.0567 0.061 Uiso 1 1 calc R . .
H19L H 0.7359 0.7639 1.0351 0.061 Uiso 1 1 calc R . .
C20D C 0.68963(17) 0.6135(3) 0.92958(18) 0.0368(9) Uani 1 1 d . . .
H20J H 0.6848 0.5817 0.8900 0.055 Uiso 1 1 calc R . .
H20K H 0.6809 0.6893 0.9269 0.055 Uiso 1 1 calc R . .
H20L H 0.6565 0.5813 0.9569 0.055 Uiso 1 1 calc R . .
C21D C 0.88203(18) 0.6615(3) 0.84481(15) 0.0207(8) Uani 1 1 d . . .
C22D C 0.83137(17) 0.7262(3) 0.85097(16) 0.0220(8) Uani 1 1 d . . .
C23D C 0.78009(17) 0.7824(3) 0.80895(17) 0.0266(8) Uani 1 1 d . . .
C24D C 0.8155(2) 0.8307(4) 0.7553(2) 0.0546(13) Uani 1 1 d . . .
H24J H 0.8368 0.7748 0.7316 0.082 Uiso 1 1 calc R . .
H24K H 0.8508 0.8802 0.7688 0.082 Uiso 1 1 calc R . .
H24L H 0.7816 0.8681 0.7308 0.082 Uiso 1 1 calc R . .
C25D C 0.7427(2) 0.8721(3) 0.8438(2) 0.0486(12) Uani 1 1 d . . .
H25J H 0.7094 0.9067 0.8175 0.073 Uiso 1 1 calc R . .
H25K H 0.7765 0.9237 0.8577 0.073 Uiso 1 1 calc R . .
H25L H 0.7187 0.8419 0.8781 0.073 Uiso 1 1 calc R . .
C26D C 0.72577(18) 0.7065(3) 0.78591(17) 0.0414(9) Uani 1 1 d . . .
H26J H 0.6965 0.7425 0.7567 0.062 Uiso 1 1 calc R . .
H26K H 0.6976 0.6819 0.8192 0.062 Uiso 1 1 calc R . .
H26L H 0.7482 0.6461 0.7670 0.062 Uiso 1 1 calc R . .
C27D C 0.8672(2) 0.5308(4) 0.72837(17) 0.0476(11) Uani 1 1 d . . .
H27J H 0.8381 0.4796 0.7490 0.071 Uiso 1 1 calc R . .
H27K H 0.8938 0.4949 0.6975 0.071 Uiso 1 1 calc R . .
H27L H 0.8383 0.5851 0.7100 0.071 Uiso 1 1 calc R . .
C28D C 0.9831(2) 0.6831(4) 0.73911(18) 0.0463(11) Uani 1 1 d . . .
H28J H 0.9565 0.7448 0.7266 0.070 Uiso 1 1 calc R . .
H28K H 0.9999 0.6457 0.7039 0.070 Uiso 1 1 calc R . .
H28L H 1.0221 0.7059 0.7636 0.070 Uiso 1 1 calc R . .
C29D C 0.9849(2) 0.4872(3) 0.81115(19) 0.0422(10) Uani 1 1 d . . .
H29J H 1.0161 0.5158 0.8415 0.063 Uiso 1 1 calc R . .
H29K H 1.0117 0.4589 0.7780 0.063 Uiso 1 1 calc R . .
H29L H 0.9571 0.4309 0.8286 0.063 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1A C22A 2.098(3) . ?
Ti1A C21A 2.132(3) . ?
Ti1A C12A 2.404(3) . ?
Ti1A C2A 2.418(3) . ?
Ti1A C13A 2.419(3) . ?
Ti1A C15A 2.447(3) . ?
Ti1A C5A 2.450(3) . ?
Ti1A C1A 2.451(3) . ?
Ti1A C11A 2.456(3) . ?
Ti1A C4A 2.461(4) . ?
Ti1A C14A 2.472(3) . ?
Ti1A C3A 2.475(3) . ?
Si1A C21A 1.855(3) . ?
Si1A C29A 1.856(4) . ?
Si1A C27A 1.879(4) . ?
Si1A C28A 1.884(4) . ?
C1A C2A 1.406(5) . ?
C1A C5A 1.413(5) . ?
C1A C6A 1.492(5) . ?
C2A C3A 1.408(5) . ?
C2A C7A 1.500(4) . ?
C3A C4A 1.411(5) . ?
C3A C8A 1.505(5) . ?
C4A C5A 1.407(5) . ?
C4A C9A 1.513(5) . ?
C5A C10A 1.497(5) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.401(5) . ?
C11A C15A 1.413(5) . ?
C11A C16A 1.503(5) . ?
C12A C13A 1.408(5) . ?
C12A C17A 1.504(5) . ?
C13A C14A 1.398(5) . ?
C13A C18A 1.513(5) . ?
C14A C15A 1.409(5) . ?
C14A C19A 1.514(5) . ?
C15A C20A 1.517(5) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.304(5) . ?
C22A C23A 1.556(4) . ?
C23A C24A 1.524(5) . ?
C23A C26A 1.525(5) . ?
C23A C25A 1.554(5) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
Ti1B C22B 2.113(3) . ?
Ti1B C21B 2.130(3) . ?
Ti1B C13B 2.416(4) . ?
Ti1B C12B 2.419(4) . ?
Ti1B C4B 2.435(4) . ?
Ti1B C5B 2.442(4) . ?
Ti1B C2B 2.446(4) . ?
Ti1B C11B 2.452(3) . ?
Ti1B C15B 2.452(3) . ?
Ti1B C1B 2.453(3) . ?
Ti1B C14B 2.473(4) . ?
Ti1B C3B 2.474(4) . ?
Si1B C21B 1.844(4) . ?
Si1B C28B 1.865(4) . ?
Si1B C27B 1.875(4) . ?
Si1B C29B 1.881(4) . ?
C1B C2B 1.404(5) . ?
C1B C5B 1.423(6) . ?
C1B C6B 1.480(5) . ?
C2B C3B 1.391(5) . ?
C2B C7B 1.509(5) . ?
C3B C4B 1.387(6) . ?
C3B C8B 1.524(5) . ?
C4B C5B 1.423(6) . ?
C4B C9B 1.500(6) . ?
C5B C10B 1.504(6) . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C15B 1.396(5) . ?
C11B C12B 1.400(6) . ?
C11B C16B 1.517(5) . ?
C12B C13B 1.405(6) . ?
C12B C17B 1.500(6) . ?
C13B C14B 1.405(6) . ?
C13B C18B 1.515(5) . ?
C14B C15B 1.399(6) . ?
C14B C19B 1.510(5) . ?
C15B C20B 1.510(5) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.304(5) . ?
C22B C23B 1.555(5) . ?
C23B C26B 1.520(5) . ?
C23B C24B 1.540(5) . ?
C23B C25B 1.544(5) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
Ti1C C22C 2.099(4) . ?
Ti1C C21C 2.130(3) . ?
Ti1C C2C 2.407(3) . ?
Ti1C C3C 2.420(3) . ?
Ti1C C12C 2.431(3) . ?
Ti1C C14C 2.434(4) . ?
Ti1C C15C 2.435(4) . ?
Ti1C C5C 2.450(3) . ?
Ti1C C1C 2.460(3) . ?
Ti1C C13C 2.463(4) . ?
Ti1C C11C 2.468(4) . ?
Ti1C C4C 2.471(3) . ?
Si1C C21C 1.846(4) . ?
Si1C C29C 1.864(4) . ?
Si1C C28C 1.868(4) . ?
Si1C C27C 1.888(4) . ?
C1C C2C 1.398(5) . ?
C1C C5C 1.399(5) . ?
C1C C6C 1.492(5) . ?
C2C C3C 1.430(5) . ?
C2C C7C 1.496(5) . ?
C3C C4C 1.408(5) . ?
C3C C8C 1.500(5) . ?
C4C C5C 1.378(5) . ?
C4C C9C 1.510(5) . ?
C5C C10C 1.528(5) . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C6C H6C3 0.9800 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C11C C15C 1.386(6) . ?
C11C C12C 1.411(6) . ?
C11C C16C 1.514(6) . ?
C12C C13C 1.424(6) . ?
C12C C17C 1.479(5) . ?
C13C C14C 1.421(6) . ?
C13C C18C 1.491(5) . ?
C14C C15C 1.420(6) . ?
C14C C19C 1.505(6) . ?
C15C C20C 1.508(6) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C21C C22C 1.299(5) . ?
C22C C23C 1.567(5) . ?
C23C C24C 1.533(6) . ?
C23C C25C 1.539(6) . ?
C23C C26C 1.543(7) . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
Ti1D C21D 2.111(3) . ?
Ti1D C22D 2.114(3) . ?
Ti1D C2D 2.411(3) . ?
Ti1D C12D 2.419(3) . ?
Ti1D C3D 2.440(3) . ?
Ti1D C11D 2.441(3) . ?
Ti1D C14D 2.443(3) . ?
Ti1D C15D 2.450(3) . ?
Ti1D C5D 2.451(3) . ?
Ti1D C1D 2.461(3) . ?
Ti1D C13D 2.466(3) . ?
Ti1D C4D 2.471(3) . ?
Si1D C21D 1.852(4) . ?
Si1D C28D 1.858(4) . ?
Si1D C29D 1.863(4) . ?
Si1D C27D 1.879(4) . ?
C1D C5D 1.397(5) . ?
C1D C2D 1.403(5) . ?
C1D C6D 1.511(5) . ?
C2D C3D 1.425(5) . ?
C2D C7D 1.491(5) . ?
C3D C4D 1.415(5) . ?
C3D C8D 1.512(5) . ?
C4D C5D 1.409(5) . ?
C4D C9D 1.515(5) . ?
C5D C10D 1.498(5) . ?
C6D H6D1 0.9800 . ?
C6D H6D2 0.9800 . ?
C6D H6D3 0.9800 . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C11D C15D 1.408(5) . ?
C11D C12D 1.413(5) . ?
C11D C16D 1.499(5) . ?
C12D C13D 1.423(5) . ?
C12D C17D 1.502(5) . ?
C13D C14D 1.387(5) . ?
C13D C18D 1.518(5) . ?
C14D C15D 1.429(5) . ?
C14D C19D 1.516(5) . ?
C15D C20D 1.507(4) . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C18D H18J 0.9800 . ?
C18D H18K 0.9800 . ?
C18D H18L 0.9800 . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C21D C22D 1.292(5) . ?
C22D C23D 1.545(5) . ?
C23D C24D 1.519(5) . ?
C23D C26D 1.520(5) . ?
C23D C25D 1.563(6) . ?
C24D H24J 0.9800 . ?
C24D H24K 0.9800 . ?
C24D H24L 0.9800 . ?
C25D H25J 0.9800 . ?
C25D H25K 0.9800 . ?
C25D H25L 0.9800 . ?
C26D H26J 0.9800 . ?
C26D H26K 0.9800 . ?
C26D H26L 0.9800 . ?
C27D H27J 0.9800 . ?
C27D H27K 0.9800 . ?
C27D H27L 0.9800 . ?
C28D H28J 0.9800 . ?
C28D H28K 0.9800 . ?
C28D H28L 0.9800 . ?
C29D H29J 0.9800 . ?
C29D H29K 0.9800 . ?
C29D H29L 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
C22A Ti1A C21A 35.89(13) . . ?
C22A Ti1A C12A 98.80(12) . . ?
C21A Ti1A C12A 84.57(12) . . ?
C22A Ti1A C2A 116.98(13) . . ?
C21A Ti1A C2A 97.76(13) . . ?
C12A Ti1A C2A 120.87(12) . . ?
C22A Ti1A C13A 132.40(13) . . ?
C21A Ti1A C13A 114.92(13) . . ?
C12A Ti1A C13A 33.94(12) . . ?
C2A Ti1A C13A 100.00(12) . . ?
C22A Ti1A C15A 99.66(12) . . ?
C21A Ti1A C15A 117.68(12) . . ?
C12A Ti1A C15A 56.03(11) . . ?
C2A Ti1A C15A 142.51(12) . . ?
C13A Ti1A C15A 55.47(11) . . ?
C22A Ti1A C5A 87.94(12) . . ?
C21A Ti1A C5A 101.43(12) . . ?
C12A Ti1A C5A 173.23(12) . . ?
C2A Ti1A C5A 55.61(11) . . ?
C13A Ti1A C5A 139.30(13) . . ?
C15A Ti1A C5A 122.38(12) . . ?
C22A Ti1A C1A 87.07(12) . . ?
C21A Ti1A C1A 81.36(12) . . ?
C12A Ti1A C1A 146.81(12) . . ?
C2A Ti1A C1A 33.54(11) . . ?
C13A Ti1A C1A 133.53(12) . . ?
C15A Ti1A C1A 155.27(12) . . ?
C5A Ti1A C1A 33.51(12) . . ?
C22A Ti1A C11A 81.30(12) . . ?
C21A Ti1A C11A 86.74(12) . . ?
C12A Ti1A C11A 33.49(11) . . ?
C2A Ti1A C11A 153.74(11) . . ?
C13A Ti1A C11A 55.36(12) . . ?
C15A Ti1A C11A 33.50(11) . . ?
C5A Ti1A C11A 148.84(12) . . ?
C1A Ti1A C11A 167.64(12) . . ?
C22A Ti1A C4A 118.21(12) . . ?
C21A Ti1A C4A 134.08(12) . . ?
C12A Ti1A C4A 140.22(12) . . ?
C2A Ti1A C4A 55.77(12) . . ?
C13A Ti1A C4A 106.91(13) . . ?
C15A Ti1A C4A 100.98(12) . . ?
C5A Ti1A C4A 33.29(12) . . ?
C1A Ti1A C4A 55.58(12) . . ?
C11A Ti1A C4A 134.48(12) . . ?
C22A Ti1A C14A 132.53(13) . . ?
C21A Ti1A C14A 139.09(12) . . ?
C12A Ti1A C14A 55.80(12) . . ?
C2A Ti1A C14A 110.45(13) . . ?
C13A Ti1A C14A 33.21(12) . . ?
C15A Ti1A C14A 33.28(12) . . ?
C5A Ti1A C14A 118.78(12) . . ?
C1A Ti1A C14A 137.23(12) . . ?
C11A Ti1A C14A 55.13(12) . . ?
C4A Ti1A C14A 86.79(12) . . ?
C22A Ti1A C3A 140.62(12) . . ?
C21A Ti1A C3A 131.04(12) . . ?
C12A Ti1A C3A 118.67(12) . . ?
C2A Ti1A C3A 33.41(12) . . ?
C13A Ti1A C3A 86.38(12) . . ?
C15A Ti1A C3A 110.74(12) . . ?
C5A Ti1A C3A 54.93(11) . . ?
C1A Ti1A C3A 55.15(11) . . ?
C11A Ti1A C3A 137.07(12) . . ?
C4A Ti1A C3A 33.23(11) . . ?
C14A Ti1A C3A 82.38(12) . . ?
C21A Si1A C29A 111.94(16) . . ?
C21A Si1A C27A 113.29(17) . . ?
C29A Si1A C27A 105.36(19) . . ?
C21A Si1A C28A 112.83(17) . . ?
C29A Si1A C28A 107.10(18) . . ?
C27A Si1A C28A 105.76(18) . . ?
C2A C1A C5A 107.4(3) . . ?
C2A C1A C6A 125.5(3) . . ?
C5A C1A C6A 126.9(3) . . ?
C2A C1A Ti1A 71.92(19) . . ?
C5A C1A Ti1A 73.19(19) . . ?
C6A C1A Ti1A 125.0(2) . . ?
C1A C2A C3A 108.3(3) . . ?
C1A C2A C7A 126.3(3) . . ?
C3A C2A C7A 124.8(3) . . ?
C1A C2A Ti1A 74.53(19) . . ?
C3A C2A Ti1A 75.5(2) . . ?
C7A C2A Ti1A 122.7(2) . . ?
C2A C3A C4A 108.1(3) . . ?
C2A C3A C8A 124.8(4) . . ?
C4A C3A C8A 125.5(4) . . ?
C2A C3A Ti1A 71.07(19) . . ?
C4A C3A Ti1A 72.8(2) . . ?
C8A C3A Ti1A 133.4(3) . . ?
C5A C4A C3A 107.4(3) . . ?
C5A C4A C9A 124.0(3) . . ?
C3A C4A C9A 127.3(4) . . ?
C5A C4A Ti1A 72.9(2) . . ?
C3A C4A Ti1A 73.9(2) . . ?
C9A C4A Ti1A 129.2(3) . . ?
C4A C5A C1A 108.6(3) . . ?
C4A C5A C10A 123.0(3) . . ?
C1A C5A C10A 126.5(4) . . ?
C4A C5A Ti1A 73.8(2) . . ?
C1A C5A Ti1A 73.30(19) . . ?
C10A C5A Ti1A 131.2(2) . . ?
C1A C6A H6A1 109.5 . . ?
C1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C2A C7A H7A1 109.5 . . ?
C2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C3A C8A H8A1 109.5 . . ?
C3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C4A C9A H9A1 109.5 . . ?
C4A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C4A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C12A C11A C15A 108.1(3) . . ?
C12A C11A C16A 124.5(3) . . ?
C15A C11A C16A 126.9(3) . . ?
C12A C11A Ti1A 71.21(19) . . ?
C15A C11A Ti1A 72.88(19) . . ?
C16A C11A Ti1A 128.0(2) . . ?
C11A C12A C13A 107.5(3) . . ?
C11A C12A C17A 126.2(3) . . ?
C13A C12A C17A 125.2(3) . . ?
C11A C12A Ti1A 75.30(18) . . ?
C13A C12A Ti1A 73.62(19) . . ?
C17A C12A Ti1A 126.3(2) . . ?
C14A C13A C12A 108.9(3) . . ?
C14A C13A C18A 127.0(4) . . ?
C12A C13A C18A 123.3(3) . . ?
C14A C13A Ti1A 75.5(2) . . ?
C12A C13A Ti1A 72.45(19) . . ?
C18A C13A Ti1A 126.6(2) . . ?
C13A C14A C15A 107.5(3) . . ?
C13A C14A C19A 127.1(4) . . ?
C15A C14A C19A 123.7(3) . . ?
C13A C14A Ti1A 71.3(2) . . ?
C15A C14A Ti1A 72.4(2) . . ?
C19A C14A Ti1A 133.3(3) . . ?
C14A C15A C11A 107.8(3) . . ?
C14A C15A C20A 124.5(3) . . ?
C11A C15A C20A 127.2(3) . . ?
C14A C15A Ti1A 74.4(2) . . ?
C11A C15A Ti1A 73.61(19) . . ?
C20A C15A Ti1A 124.0(2) . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C19A H19A 109.5 . . ?
C14A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C14A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C15A C20A H20A 109.5 . . ?
C15A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C15A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22A C21A Si1A 139.1(3) . . ?
C22A C21A Ti1A 70.7(2) . . ?
Si1A C21A Ti1A 150.22(19) . . ?
C21A C22A C23A 135.6(3) . . ?
C21A C22A Ti1A 73.5(2) . . ?
C23A C22A Ti1A 150.9(2) . . ?
C24A C23A C26A 110.8(3) . . ?
C24A C23A C25A 107.0(3) . . ?
C26A C23A C25A 108.0(3) . . ?
C24A C23A C22A 112.4(3) . . ?
C26A C23A C22A 110.6(3) . . ?
C25A C23A C22A 107.8(3) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
Si1A C27A H27A 109.5 . . ?
Si1A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
Si1A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
Si1A C28A H28A 109.5 . . ?
Si1A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
Si1A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
Si1A C29A H29A 109.5 . . ?
Si1A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
Si1A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C22B Ti1B C21B 35.79(13) . . ?
C22B Ti1B C13B 133.38(13) . . ?
C21B Ti1B C13B 115.26(14) . . ?
C22B Ti1B C12B 99.96(14) . . ?
C21B Ti1B C12B 84.78(14) . . ?
C13B Ti1B C12B 33.80(14) . . ?
C22B Ti1B C4B 118.30(14) . . ?
C21B Ti1B C4B 134.77(14) . . ?
C13B Ti1B C4B 105.89(15) . . ?
C12B Ti1B C4B 139.19(15) . . ?
C22B Ti1B C5B 87.20(13) . . ?
C21B Ti1B C5B 101.54(14) . . ?
C13B Ti1B C5B 139.03(14) . . ?
C12B Ti1B C5B 172.82(14) . . ?
C4B Ti1B C5B 33.94(14) . . ?
C22B Ti1B C2B 116.90(13) . . ?
C21B Ti1B C2B 98.68(13) . . ?
C13B Ti1B C2B 99.68(13) . . ?
C12B Ti1B C2B 120.52(14) . . ?
C4B Ti1B C2B 55.06(13) . . ?
C5B Ti1B C2B 55.56(13) . . ?
C22B Ti1B C11B 81.79(13) . . ?
C21B Ti1B C11B 85.96(13) . . ?
C13B Ti1B C11B 55.44(13) . . ?
C12B Ti1B C11B 33.40(13) . . ?
C4B Ti1B C11B 134.95(14) . . ?
C5B Ti1B C11B 149.31(14) . . ?
C2B Ti1B C11B 153.39(13) . . ?
C22B Ti1B C15B 99.28(13) . . ?
C21B Ti1B C15B 116.26(14) . . ?
C13B Ti1B C15B 55.50(12) . . ?
C12B Ti1B C15B 55.50(12) . . ?
C4B Ti1B C15B 101.86(14) . . ?
C5B Ti1B C15B 123.09(14) . . ?
C2B Ti1B C15B 142.95(14) . . ?
C11B Ti1B C15B 33.09(12) . . ?
C22B Ti1B C1B 86.85(12) . . ?
C21B Ti1B C1B 81.83(12) . . ?
C13B Ti1B C1B 132.97(13) . . ?
C12B Ti1B C1B 146.28(14) . . ?
C4B Ti1B C1B 55.78(13) . . ?
C5B Ti1B C1B 33.80(14) . . ?
C2B Ti1B C1B 33.31(13) . . ?
C11B Ti1B C1B 167.55(13) . . ?
C15B Ti1B C1B 156.26(14) . . ?
C22B Ti1B C14B 132.04(13) . . ?
C21B Ti1B C14B 138.41(13) . . ?
C13B Ti1B C14B 33.39(13) . . ?
C12B Ti1B C14B 55.37(13) . . ?
C4B Ti1B C14B 86.75(14) . . ?
C5B Ti1B C14B 119.06(14) . . ?
C2B Ti1B C14B 110.97(13) . . ?
C11B Ti1B C14B 54.71(12) . . ?
C15B Ti1B C14B 33.01(13) . . ?
C1B Ti1B C14B 137.73(12) . . ?
C22B Ti1B C3B 140.11(13) . . ?
C21B Ti1B C3B 131.40(13) . . ?
C13B Ti1B C3B 85.94(13) . . ?
C12B Ti1B C3B 117.98(14) . . ?
C4B Ti1B C3B 32.81(14) . . ?
C5B Ti1B C3B 55.20(13) . . ?
C2B Ti1B C3B 32.84(13) . . ?
C11B Ti1B C3B 137.20(12) . . ?
C15B Ti1B C3B 111.75(13) . . ?
C1B Ti1B C3B 54.92(12) . . ?
C14B Ti1B C3B 83.14(12) . . ?
C21B Si1B C28B 112.57(18) . . ?
C21B Si1B C27B 112.84(18) . . ?
C28B Si1B C27B 105.1(2) . . ?
C21B Si1B C29B 112.18(17) . . ?
C28B Si1B C29B 107.7(2) . . ?
C27B Si1B C29B 105.94(19) . . ?
C2B C1B C5B 107.4(3) . . ?
C2B C1B C6B 127.0(4) . . ?
C5B C1B C6B 125.2(4) . . ?
C2B C1B Ti1B 73.1(2) . . ?
C5B C1B Ti1B 72.7(2) . . ?
C6B C1B Ti1B 125.4(3) . . ?
C3B C2B C1B 108.8(4) . . ?
C3B C2B C7B 125.4(4) . . ?
C1B C2B C7B 125.5(4) . . ?
C3B C2B Ti1B 74.7(2) . . ?
C1B C2B Ti1B 73.6(2) . . ?
C7B C2B Ti1B 122.7(3) . . ?
C4B C3B C2B 108.6(4) . . ?
C4B C3B C8B 126.6(4) . . ?
C2B C3B C8B 123.3(4) . . ?
C4B C3B Ti1B 72.0(2) . . ?
C2B C3B Ti1B 72.5(2) . . ?
C8B C3B Ti1B 132.7(3) . . ?
C3B C4B C5B 108.3(4) . . ?
C3B C4B C9B 128.3(4) . . ?
C5B C4B C9B 122.5(4) . . ?
C3B C4B Ti1B 75.2(2) . . ?
C5B C4B Ti1B 73.3(2) . . ?
C9B C4B Ti1B 126.1(3) . . ?
C1B C5B C4B 106.9(3) . . ?
C1B C5B C10B 127.9(4) . . ?
C4B C5B C10B 123.5(4) . . ?
C1B C5B Ti1B 73.5(2) . . ?
C4B C5B Ti1B 72.8(2) . . ?
C10B C5B Ti1B 130.6(3) . . ?
C1B C6B H6B1 109.5 . . ?
C1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C2B C7B H7B1 109.5 . . ?
C2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C3B C8B H8B1 109.5 . . ?
C3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C4B C9B H9B1 109.5 . . ?
C4B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C4B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C15B C11B C12B 108.4(3) . . ?
C15B C11B C16B 126.6(4) . . ?
C12B C11B C16B 124.3(4) . . ?
C15B C11B Ti1B 73.5(2) . . ?
C12B C11B Ti1B 72.0(2) . . ?
C16B C11B Ti1B 128.0(3) . . ?
C11B C12B C13B 107.6(3) . . ?
C11B C12B C17B 126.2(4) . . ?
C13B C12B C17B 125.5(4) . . ?
C11B C12B Ti1B 74.6(2) . . ?
C13B C12B Ti1B 73.0(2) . . ?
C17B C12B Ti1B 125.7(3) . . ?
C12B C13B C14B 107.9(3) . . ?
C12B C13B C18B 123.0(4) . . ?
C14B C13B C18B 127.8(4) . . ?
C12B C13B Ti1B 73.2(2) . . ?
C14B C13B Ti1B 75.5(2) . . ?
C18B C13B Ti1B 127.0(3) . . ?
C15B C14B C13B 107.8(3) . . ?
C15B C14B C19B 123.4(4) . . ?
C13B C14B C19B 126.9(4) . . ?
C15B C14B Ti1B 72.7(2) . . ?
C13B C14B Ti1B 71.1(2) . . ?
C19B C14B Ti1B 134.0(3) . . ?
C11B C15B C14B 108.1(3) . . ?
C11B C15B C20B 125.7(4) . . ?
C14B C15B C20B 125.5(4) . . ?
C11B C15B Ti1B 73.4(2) . . ?
C14B C15B Ti1B 74.3(2) . . ?
C20B C15B Ti1B 125.3(3) . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C14B C19B H19D 109.5 . . ?
C14B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C14B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C15B C20B H20D 109.5 . . ?
C15B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C15B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B Si1B 139.6(3) . . ?
C22B C21B Ti1B 71.4(2) . . ?
Si1B C21B Ti1B 149.0(2) . . ?
C21B C22B C23B 137.0(3) . . ?
C21B C22B Ti1B 72.8(2) . . ?
C23B C22B Ti1B 150.1(3) . . ?
C26B C23B C24B 108.4(3) . . ?
C26B C23B C25B 110.2(3) . . ?
C24B C23B C25B 106.8(3) . . ?
C26B C23B C22B 111.1(3) . . ?
C24B C23B C22B 109.5(3) . . ?
C25B C23B C22B 110.7(3) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
Si1B C27B H27D 109.5 . . ?
Si1B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
Si1B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
Si1B C28B H28D 109.5 . . ?
Si1B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
Si1B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Si1B C29B H29D 109.5 . . ?
Si1B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
Si1B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C22C Ti1C C21C 35.79(14) . . ?
C22C Ti1C C2C 99.80(14) . . ?
C21C Ti1C C2C 85.17(13) . . ?
C22C Ti1C C3C 133.92(13) . . ?
C21C Ti1C C3C 116.01(13) . . ?
C2C Ti1C C3C 34.46(12) . . ?
C22C Ti1C C12C 115.42(14) . . ?
C21C Ti1C C12C 96.94(14) . . ?
C2C Ti1C C12C 121.36(13) . . ?
C3C Ti1C C12C 100.42(13) . . ?
C22C Ti1C C14C 117.82(15) . . ?
C21C Ti1C C14C 134.19(14) . . ?
C2C Ti1C C14C 139.56(14) . . ?
C3C Ti1C C14C 105.76(13) . . ?
C12C Ti1C C14C 56.17(13) . . ?
C22C Ti1C C15C 86.82(14) . . ?
C21C Ti1C C15C 100.94(14) . . ?
C2C Ti1C C15C 173.30(14) . . ?
C3C Ti1C C15C 138.85(14) . . ?
C12C Ti1C C15C 55.57(13) . . ?
C14C Ti1C C15C 33.92(14) . . ?
C22C Ti1C C5C 100.17(13) . . ?
C21C Ti1C C5C 117.66(13) . . ?
C2C Ti1C C5C 55.64(12) . . ?
C3C Ti1C C5C 55.37(12) . . ?
C12C Ti1C C5C 143.48(14) . . ?
C14C Ti1C C5C 100.84(13) . . ?
C15C Ti1C C5C 122.44(14) . . ?
C22C Ti1C C1C 82.35(13) . . ?
C21C Ti1C C1C 87.21(13) . . ?
C2C Ti1C C1C 33.37(13) . . ?
C3C Ti1C C1C 55.62(12) . . ?
C12C Ti1C C1C 154.20(14) . . ?
C14C Ti1C C1C 133.94(13) . . ?
C15C Ti1C C1C 148.56(14) . . ?
C5C Ti1C C1C 33.10(13) . . ?
C22C Ti1C C13C 140.07(13) . . ?
C21C Ti1C C13C 130.71(14) . . ?
C2C Ti1C C13C 118.08(13) . . ?
C3C Ti1C C13C 85.37(12) . . ?
C12C Ti1C C13C 33.83(13) . . ?
C14C Ti1C C13C 33.72(13) . . ?
C15C Ti1C C13C 55.74(13) . . ?
C5C Ti1C C13C 111.04(13) . . ?
C1C Ti1C C13C 136.68(13) . . ?
C22C Ti1C C11C 85.93(13) . . ?
C21C Ti1C C11C 81.34(13) . . ?
C2C Ti1C C11C 147.87(14) . . ?
C3C Ti1C C11C 133.88(13) . . ?
C12C Ti1C C11C 33.47(13) . . ?
C14C Ti1C C11C 55.50(13) . . ?
C15C Ti1C C11C 32.83(14) . . ?
C5C Ti1C C11C 154.75(14) . . ?
C1C Ti1C C11C 167.83(13) . . ?
C13C Ti1C C11C 55.44(12) . . ?
C22C Ti1C C4C 132.46(13) . . ?
C21C Ti1C C4C 139.35(12) . . ?
C2C Ti1C C4C 55.76(12) . . ?
C3C Ti1C C4C 33.44(12) . . ?
C12C Ti1C C4C 112.03(13) . . ?
C14C Ti1C C4C 86.37(13) . . ?
C15C Ti1C C4C 118.73(14) . . ?
C5C Ti1C C4C 32.53(12) . . ?
C1C Ti1C C4C 54.47(12) . . ?
C13C Ti1C C4C 82.84(12) . . ?
C11C Ti1C C4C 137.64(12) . . ?
C21C Si1C C29C 112.84(18) . . ?
C21C Si1C C28C 111.47(18) . . ?
C29C Si1C C28C 107.0(2) . . ?
C21C Si1C C27C 113.6(2) . . ?
C29C Si1C C27C 105.2(2) . . ?
C28C Si1C C27C 106.2(2) . . ?
C2C C1C C5C 108.3(3) . . ?
C2C C1C C6C 124.4(4) . . ?
C5C C1C C6C 127.0(4) . . ?
C2C C1C Ti1C 71.23(19) . . ?
C5C C1C Ti1C 73.1(2) . . ?
C6C C1C Ti1C 126.3(3) . . ?
C1C C2C C3C 107.3(3) . . ?
C1C C2C C7C 127.6(4) . . ?
C3C C2C C7C 123.9(4) . . ?
C1C C2C Ti1C 75.4(2) . . ?
C3C C2C Ti1C 73.29(19) . . ?
C7C C2C Ti1C 127.0(3) . . ?
C4C C3C C2C 107.0(3) . . ?
C4C C3C C8C 128.6(4) . . ?
C2C C3C C8C 123.0(3) . . ?
C4C C3C Ti1C 75.3(2) . . ?
C2C C3C Ti1C 72.26(19) . . ?
C8C C3C Ti1C 128.2(2) . . ?
C5C C4C C3C 108.6(3) . . ?
C5C C4C C9C 123.1(4) . . ?
C3C C4C C9C 126.7(4) . . ?
C5C C4C Ti1C 72.9(2) . . ?
C3C C4C Ti1C 71.30(19) . . ?
C9C C4C Ti1C 133.3(2) . . ?
C4C C5C C1C 108.7(3) . . ?
C4C C5C C10C 125.7(4) . . ?
C1C C5C C10C 125.1(4) . . ?
C4C C5C Ti1C 74.6(2) . . ?
C1C C5C Ti1C 73.8(2) . . ?
C10C C5C Ti1C 124.4(3) . . ?
C1C C6C H6C1 109.5 . . ?
C1C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C1C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
C2C C7C H7C1 109.5 . . ?
C2C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C2C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C3C C8C H8C1 109.5 . . ?
C3C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C3C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C4C C9C H9C1 109.5 . . ?
C4C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C4C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C5C C10C H10G 109.5 . . ?
C5C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C5C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C15C C11C C12C 108.4(3) . . ?
C15C C11C C16C 126.7(4) . . ?
C12C C11C C16C 124.7(4) . . ?
C15C C11C Ti1C 72.3(2) . . ?
C12C C11C Ti1C 71.8(2) . . ?
C16C C11C Ti1C 125.9(3) . . ?
C11C C12C C13C 108.0(3) . . ?
C11C C12C C17C 126.6(4) . . ?
C13C C12C C17C 124.8(4) . . ?
C11C C12C Ti1C 74.7(2) . . ?
C13C C12C Ti1C 74.3(2) . . ?
C17C C12C Ti1C 123.7(3) . . ?
C14C C13C C12C 107.2(3) . . ?
C14C C13C C18C 126.4(4) . . ?
C12C C13C C18C 124.7(4) . . ?
C14C C13C Ti1C 72.0(2) . . ?
C12C C13C Ti1C 71.9(2) . . ?
C18C C13C Ti1C 132.8(3) . . ?
C15C C14C C13C 107.4(3) . . ?
C15C C14C C19C 123.5(4) . . ?
C13C C14C C19C 127.7(4) . . ?
C15C C14C Ti1C 73.1(2) . . ?
C13C C14C Ti1C 74.3(2) . . ?
C19C C14C Ti1C 128.5(3) . . ?
C11C C15C C14C 108.8(4) . . ?
C11C C15C C20C 127.4(5) . . ?
C14C C15C C20C 122.7(5) . . ?
C11C C15C Ti1C 74.9(2) . . ?
C14C C15C Ti1C 73.0(2) . . ?
C20C C15C Ti1C 127.9(3) . . ?
C11C C16C H16G 109.5 . . ?
C11C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C11C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C12C C17C H17G 109.5 . . ?
C12C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C12C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C13C C18C H18G 109.5 . . ?
C13C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C13C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C14C C19C H19G 109.5 . . ?
C14C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C14C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C15C C20C H20G 109.5 . . ?
C15C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C15C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C22C C21C Si1C 140.2(3) . . ?
C22C C21C Ti1C 70.8(2) . . ?
Si1C C21C Ti1C 149.0(2) . . ?
C21C C22C C23C 134.0(4) . . ?
C21C C22C Ti1C 73.4(2) . . ?
C23C C22C Ti1C 152.6(3) . . ?
C24C C23C C25C 107.7(4) . . ?
C24C C23C C26C 110.0(4) . . ?
C25C C23C C26C 108.4(4) . . ?
C24C C23C C22C 110.9(3) . . ?
C25C C23C C22C 110.6(3) . . ?
C26C C23C C22C 109.2(3) . . ?
C23C C24C H24G 109.5 . . ?
C23C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C23C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C23C C25C H25G 109.5 . . ?
C23C C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C23C C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C23C C26C H26G 109.5 . . ?
C23C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C23C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
Si1C C27C H27G 109.5 . . ?
Si1C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
Si1C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
Si1C C28C H28G 109.5 . . ?
Si1C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
Si1C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
Si1C C29C H29G 109.5 . . ?
Si1C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
Si1C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C21D Ti1D C22D 35.62(13) . . ?
C21D Ti1D C2D 86.55(13) . . ?
C22D Ti1D C2D 102.09(13) . . ?
C21D Ti1D C12D 99.85(13) . . ?
C22D Ti1D C12D 119.32(13) . . ?
C2D Ti1D C12D 116.13(12) . . ?
C21D Ti1D C3D 118.23(13) . . ?
C22D Ti1D C3D 135.42(13) . . ?
C2D Ti1D C3D 34.17(12) . . ?
C12D Ti1D C3D 96.25(11) . . ?
C21D Ti1D C11D 81.47(12) . . ?
C22D Ti1D C11D 88.36(12) . . ?
C2D Ti1D C11D 142.55(12) . . ?
C12D Ti1D C11D 33.79(11) . . ?
C3D Ti1D C11D 130.02(11) . . ?
C21D Ti1D C14D 132.89(13) . . ?
C22D Ti1D C14D 116.59(13) . . ?
C2D Ti1D C14D 139.13(13) . . ?
C12D Ti1D C14D 55.89(11) . . ?
C3D Ti1D C14D 105.15(12) . . ?
C11D Ti1D C14D 55.71(11) . . ?
C21D Ti1D C15D 99.20(13) . . ?
C22D Ti1D C15D 86.56(12) . . ?
C2D Ti1D C15D 170.90(12) . . ?
C12D Ti1D C15D 56.12(11) . . ?
C3D Ti1D C15D 137.69(12) . . ?
C11D Ti1D C15D 33.46(11) . . ?
C14D Ti1D C15D 33.97(11) . . ?
C21D Ti1D C5D 114.80(13) . . ?
C22D Ti1D C5D 97.64(13) . . ?
C2D Ti1D C5D 55.78(11) . . ?
C12D Ti1D C5D 142.58(12) . . ?
C3D Ti1D C5D 55.74(11) . . ?
C11D Ti1D C5D 158.96(11) . . ?
C14D Ti1D C5D 104.01(11) . . ?
C15D Ti1D C5D 126.43(11) . . ?
C21D Ti1D C1D 85.68(12) . . ?
C22D Ti1D C1D 82.34(12) . . ?
C2D Ti1D C1D 33.46(11) . . ?
C12D Ti1D C1D 149.21(12) . . ?
C3D Ti1D C1D 55.57(11) . . ?
C11D Ti1D C1D 166.99(12) . . ?
C14D Ti1D C1D 136.98(11) . . ?
C15D Ti1D C1D 153.31(12) . . ?
C5D Ti1D C1D 33.03(11) . . ?
C21D Ti1D C13D 133.21(13) . . ?
C22D Ti1D C13D 140.92(12) . . ?
C2D Ti1D C13D 115.57(12) . . ?
C12D Ti1D C13D 33.84(11) . . ?
C3D Ti1D C13D 83.49(11) . . ?
C11D Ti1D C13D 55.47(11) . . ?
C14D Ti1D C13D 32.82(12) . . ?
C15D Ti1D C13D 55.42(11) . . ?
C5D Ti1D C13D 111.59(12) . . ?
C1D Ti1D C13D 135.67(12) . . ?
C21D Ti1D C4D 139.41(13) . . ?
C22D Ti1D C4D 130.87(13) . . ?
C2D Ti1D C4D 55.84(12) . . ?
C12D Ti1D C4D 109.68(12) . . ?
C3D Ti1D C4D 33.50(11) . . ?
C11D Ti1D C4D 137.29(12) . . ?
C14D Ti1D C4D 87.39(11) . . ?
C15D Ti1D C4D 120.18(12) . . ?
C5D Ti1D C4D 33.26(11) . . ?
C1D Ti1D C4D 54.85(12) . . ?
C13D Ti1D C4D 81.95(11) . . ?
C21D Si1D C28D 113.33(18) . . ?
C21D Si1D C29D 112.01(17) . . ?
C28D Si1D C29D 105.8(2) . . ?
C21D Si1D C27D 112.86(18) . . ?
C28D Si1D C27D 105.81(19) . . ?
C29D Si1D C27D 106.5(2) . . ?
C5D C1D C2D 108.7(3) . . ?
C5D C1D C6D 126.5(3) . . ?
C2D C1D C6D 124.6(3) . . ?
C5D C1D Ti1D 73.08(19) . . ?
C2D C1D Ti1D 71.29(19) . . ?
C6D C1D Ti1D 125.8(2) . . ?
C1D C2D C3D 107.7(3) . . ?
C1D C2D C7D 126.7(3) . . ?
C3D C2D C7D 124.3(3) . . ?
C1D C2D Ti1D 75.25(19) . . ?
C3D C2D Ti1D 74.04(19) . . ?
C7D C2D Ti1D 126.6(2) . . ?
C4D C3D C2D 107.2(3) . . ?
C4D C3D C8D 128.4(3) . . ?
C2D C3D C8D 123.2(3) . . ?
C4D C3D Ti1D 74.5(2) . . ?
C2D C3D Ti1D 71.79(19) . . ?
C8D C3D Ti1D 128.9(2) . . ?
C5D C4D C3D 108.1(3) . . ?
C5D C4D C9D 123.6(3) . . ?
C3D C4D C9D 126.5(3) . . ?
C5D C4D Ti1D 72.60(19) . . ?
C3D C4D Ti1D 72.05(19) . . ?
C9D C4D Ti1D 133.2(2) . . ?
C1D C5D C4D 108.1(3) . . ?
C1D C5D C10D 127.7(3) . . ?
C4D C5D C10D 123.6(3) . . ?
C1D C5D Ti1D 73.88(19) . . ?
C4D C5D Ti1D 74.14(19) . . ?
C10D C5D Ti1D 124.4(2) . . ?
C1D C6D H6D1 109.5 . . ?
C1D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
C1D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C2D C7D H7D1 109.5 . . ?
C2D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C2D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C3D C8D H8D1 109.5 . . ?
C3D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C3D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C4D C9D H9D1 109.5 . . ?
C4D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C4D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C5D C10D H10J 109.5 . . ?
C5D C10D H10K 109.5 . . ?
H10J C10D H10K 109.5 . . ?
C5D C10D H10L 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C15D C11D C12D 108.6(3) . . ?
C15D C11D C16D 125.3(3) . . ?
C12D C11D C16D 125.8(3) . . ?
C15D C11D Ti1D 73.61(19) . . ?
C12D C11D Ti1D 72.24(18) . . ?
C16D C11D Ti1D 125.0(2) . . ?
C11D C12D C13D 107.3(3) . . ?
C11D C12D C17D 125.8(3) . . ?
C13D C12D C17D 126.5(3) . . ?
C11D C12D Ti1D 73.96(19) . . ?
C13D C12D Ti1D 74.90(19) . . ?
C17D C12D Ti1D 122.2(2) . . ?
C14D C13D C12D 108.4(3) . . ?
C14D C13D C18D 125.9(3) . . ?
C12D C13D C18D 123.9(3) . . ?
C14D C13D Ti1D 72.67(19) . . ?
C12D C13D Ti1D 71.25(18) . . ?
C18D C13D Ti1D 134.1(2) . . ?
C13D C14D C15D 108.5(3) . . ?
C13D C14D C19D 127.9(3) . . ?
C15D C14D C19D 122.3(3) . . ?
C13D C14D Ti1D 74.50(19) . . ?
C15D C14D Ti1D 73.27(19) . . ?
C19D C14D Ti1D 128.2(2) . . ?
C11D C15D C14D 107.1(3) . . ?
C11D C15D C20D 126.5(3) . . ?
C14D C15D C20D 124.5(3) . . ?
C11D C15D Ti1D 72.92(18) . . ?
C14D C15D Ti1D 72.76(18) . . ?
C20D C15D Ti1D 132.1(2) . . ?
C11D C16D H16J 109.5 . . ?
C11D C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
C11D C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C12D C17D H17J 109.5 . . ?
C12D C17D H17K 109.5 . . ?
H17J C17D H17K 109.5 . . ?
C12D C17D H17L 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C13D C18D H18J 109.5 . . ?
C13D C18D H18K 109.5 . . ?
H18J C18D H18K 109.5 . . ?
C13D C18D H18L 109.5 . . ?
H18J C18D H18L 109.5 . . ?
H18K C18D H18L 109.5 . . ?
C14D C19D H19J 109.5 . . ?
C14D C19D H19K 109.5 . . ?
H19J C19D H19K 109.5 . . ?
C14D C19D H19L 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
C15D C20D H20J 109.5 . . ?
C15D C20D H20K 109.5 . . ?
H20J C20D H20K 109.5 . . ?
C15D C20D H20L 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C22D C21D Si1D 137.8(3) . . ?
C22D C21D Ti1D 72.3(2) . . ?
Si1D C21D Ti1D 149.8(2) . . ?
C21D C22D C23D 136.1(4) . . ?
C21D C22D Ti1D 72.1(2) . . ?
C23D C22D Ti1D 151.9(3) . . ?
C24D C23D C26D 107.6(3) . . ?
C24D C23D C22D 112.1(3) . . ?
C26D C23D C22D 111.2(3) . . ?
C24D C23D C25D 108.4(3) . . ?
C26D C23D C25D 107.9(3) . . ?
C22D C23D C25D 109.3(3) . . ?
C23D C24D H24J 109.5 . . ?
C23D C24D H24K 109.5 . . ?
H24J C24D H24K 109.5 . . ?
C23D C24D H24L 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C23D C25D H25J 109.5 . . ?
C23D C25D H25K 109.5 . . ?
H25J C25D H25K 109.5 . . ?
C23D C25D H25L 109.5 . . ?
H25J C25D H25L 109.5 . . ?
H25K C25D H25L 109.5 . . ?
C23D C26D H26J 109.5 . . ?
C23D C26D H26K 109.5 . . ?
H26J C26D H26K 109.5 . . ?
C23D C26D H26L 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
Si1D C27D H27J 109.5 . . ?
Si1D C27D H27K 109.5 . . ?
H27J C27D H27K 109.5 . . ?
Si1D C27D H27L 109.5 . . ?
H27J C27D H27L 109.5 . . ?
H27K C27D H27L 109.5 . . ?
Si1D C28D H28J 109.5 . . ?
Si1D C28D H28K 109.5 . . ?
H28J C28D H28K 109.5 . . ?
Si1D C28D H28L 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
Si1D C29D H29J 109.5 . . ?
Si1D C29D H29K 109.5 . . ?
H29J C29D H29K 109.5 . . ?
Si1D C29D H29L 109.5 . . ?
H29J C29D H29L 109.5 . . ?
H29K C29D H29L 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.052
#===END

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1045445'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H42 Ti'
_chemical_formula_sum            'C27 H42 Ti'
_chemical_formula_weight         414.51
_chemical_compound_source        'synthesized by the authors'

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'

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

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

_cell_length_a                   14.8383(9)
_cell_length_b                   11.7361(7)
_cell_length_c                   14.7174(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.994(2)
_cell_angle_gamma                90.00
_cell_volume                     2408.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4295
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      26

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.8335
_exptl_absorpt_correction_T_max  0.9172
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13395
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4742
_reflns_number_gt                3590
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0488P)²+1.4387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4742
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.27903(3) 0.42832(3) 0.17929(2) 0.02244(12) Uani 1 1 d . . .
C1 C 0.30428(16) 0.4755(2) 0.02699(14) 0.0284(5) Uani 1 1 d . . .
C2 C 0.38277(15) 0.4099(2) 0.08562(15) 0.0326(6) Uani 1 1 d . . .
C3 C 0.34883(16) 0.3004(2) 0.09728(15) 0.0316(5) Uani 1 1 d . . .
C4 C 0.24824(16) 0.2985(2) 0.04676(14) 0.0293(5) Uani 1 1 d . . .
C5 C 0.22132(15) 0.4072(2) 0.00557(14) 0.0275(5) Uani 1 1 d . . .
C6 C 0.3083(2) 0.5909(2) -0.01451(18) 0.0441(7) Uani 1 1 d . . .
H6A H 0.3035 0.5833 -0.0823 0.066 Uiso 1 1 calc R . .
H6B H 0.3691 0.6279 0.0221 0.066 Uiso 1 1 calc R . .
H6C H 0.2548 0.6373 -0.0106 0.066 Uiso 1 1 calc R . .
C7 C 0.48701(18) 0.4439(3) 0.1223(2) 0.0595(9) Uani 1 1 d . . .
H7A H 0.5146 0.4276 0.1916 0.089 Uiso 1 1 calc R . .
H7B H 0.4925 0.5255 0.1113 0.089 Uiso 1 1 calc R . .
H7C H 0.5217 0.4005 0.0877 0.089 Uiso 1 1 calc R . .
C8 C 0.4123(2) 0.1990(3) 0.13838(19) 0.0555(8) Uani 1 1 d . . .
H8A H 0.4521 0.1830 0.0988 0.083 Uiso 1 1 calc R . .
H8B H 0.3723 0.1325 0.1383 0.083 Uiso 1 1 calc R . .
H8C H 0.4536 0.2158 0.2048 0.083 Uiso 1 1 calc R . .
C9 C 0.1851(2) 0.1943(2) 0.02146(19) 0.0486(7) Uani 1 1 d . . .
H9A H 0.1201 0.2145 0.0186 0.073 Uiso 1 1 calc R . .
H9B H 0.2110 0.1356 0.0709 0.073 Uiso 1 1 calc R . .
H9C H 0.1831 0.1650 -0.0416 0.073 Uiso 1 1 calc R . .
C10 C 0.12221(17) 0.4434(3) -0.05696(17) 0.0464(7) Uani 1 1 d . . .
H10A H 0.1112 0.4212 -0.1241 0.070 Uiso 1 1 calc R . .
H10B H 0.1163 0.5263 -0.0532 0.070 Uiso 1 1 calc R . .
H10C H 0.0746 0.4062 -0.0343 0.070 Uiso 1 1 calc R . .
C11 C 0.28685(16) 0.4546(2) 0.34480(14) 0.0286(5) Uani 1 1 d . . .
C12 C 0.33430(16) 0.3512(2) 0.33948(15) 0.0337(6) Uani 1 1 d . . .
C13 C 0.26548(18) 0.2739(2) 0.28243(15) 0.0320(5) Uani 1 1 d . . .
C14 C 0.17652(15) 0.3312(2) 0.24809(14) 0.0273(5) Uani 1 1 d . . .
C15 C 0.18915(15) 0.44214(19) 0.28702(14) 0.0250(5) Uani 1 1 d . . .
C16 C 0.3279(2) 0.5516(3) 0.41207(18) 0.0528(8) Uani 1 1 d . . .
H16A H 0.2984 0.6231 0.3818 0.079 Uiso 1 1 calc R . .
H16B H 0.3974 0.5553 0.4260 0.079 Uiso 1 1 calc R . .
H16C H 0.3150 0.5401 0.4724 0.079 Uiso 1 1 calc R . .
C17 C 0.43920(19) 0.3249(3) 0.39078(19) 0.0642(10) Uani 1 1 d . . .
H17A H 0.4464 0.2797 0.4489 0.096 Uiso 1 1 calc R . .
H17B H 0.4751 0.3962 0.4092 0.096 Uiso 1 1 calc R . .
H17C H 0.4640 0.2816 0.3475 0.096 Uiso 1 1 calc R . .
C18 C 0.2808(2) 0.1472(2) 0.2790(2) 0.0561(8) Uani 1 1 d . . .
H18A H 0.2725 0.1112 0.3357 0.084 Uiso 1 1 calc R . .
H18B H 0.3458 0.1325 0.2790 0.084 Uiso 1 1 calc R . .
H18C H 0.2339 0.1157 0.2201 0.084 Uiso 1 1 calc R . .
C19 C 0.08074(19) 0.2789(3) 0.1918(2) 0.0529(8) Uani 1 1 d . . .
H19A H 0.0416 0.2730 0.2335 0.079 Uiso 1 1 calc R . .
H19B H 0.0907 0.2028 0.1695 0.079 Uiso 1 1 calc R . .
H19C H 0.0477 0.3270 0.1359 0.079 Uiso 1 1 calc R . .
C20 C 0.10920(17) 0.5226(2) 0.28284(17) 0.0376(6) Uani 1 1 d . . .
H20A H 0.0594 0.5184 0.2188 0.056 Uiso 1 1 calc R . .
H20B H 0.1343 0.6006 0.2947 0.056 Uiso 1 1 calc R . .
H20C H 0.0818 0.5015 0.3323 0.056 Uiso 1 1 calc R . .
C21 C 0.34361(17) 0.5967(2) 0.21134(17) 0.0348(6) Uani 1 1 d . . .
C22 C 0.24032(16) 0.60112(19) 0.16115(14) 0.0259(5) Uani 1 1 d . . .
C23 C 0.17242(17) 0.6765(2) 0.12748(15) 0.0295(5) Uani 1 1 d . . .
C24 C 0.17729(17) 0.8065(2) 0.12945(17) 0.0333(5) Uani 1 1 d . . .
C25 C 0.2793(2) 0.8514(2) 0.1668(2) 0.0516(7) Uani 1 1 d . . .
H25A H 0.2784 0.9347 0.1622 0.077 Uiso 1 1 calc R . .
H25B H 0.3154 0.8198 0.1280 0.077 Uiso 1 1 calc R . .
H25C H 0.3100 0.8286 0.2345 0.077 Uiso 1 1 calc R . .
C26 C 0.1281(2) 0.8497(3) 0.0260(2) 0.0553(8) Uani 1 1 d . . .
H26A H 0.1294 0.9332 0.0256 0.083 Uiso 1 1 calc R . .
H26B H 0.0615 0.8233 0.0020 0.083 Uiso 1 1 calc R . .
H26C H 0.1620 0.8202 -0.0157 0.083 Uiso 1 1 calc R . .
C27 C 0.1214(2) 0.8500(2) 0.1923(2) 0.0561(8) Uani 1 1 d . . .
H27A H 0.1526 0.8238 0.2590 0.084 Uiso 1 1 calc R . .
H27B H 0.0557 0.8207 0.1674 0.084 Uiso 1 1 calc R . .
H27C H 0.1201 0.9335 0.1910 0.084 Uiso 1 1 calc R . .
H21A H 0.3898(18) 0.622(2) 0.1756(17) 0.039(7) Uiso 1 1 d . . .
H21B H 0.3693(18) 0.627(2) 0.2808(19) 0.045(7) Uiso 1 1 d . . .
H23 H 0.1051(18) 0.639(2) 0.0948(17) 0.042(7) Uiso 1 1 d . . .


_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 C22 2.100(2) . ?
Ti1 C21 2.177(3) . ?
Ti1 C3 2.375(2) . ?
Ti1 C14 2.385(2) . ?
Ti1 C4 2.393(2) . ?
Ti1 C12 2.393(2) . ?
Ti1 C15 2.4009(19) . ?
Ti1 C2 2.402(2) . ?
Ti1 C5 2.4155(19) . ?
Ti1 C13 2.416(2) . ?
Ti1 C11 2.418(2) . ?
Ti1 C1 2.459(2) . ?
C1 C5 1.411(3) . ?
C1 C2 1.417(3) . ?
C1 C6 1.496(3) . ?
C2 C3 1.412(4) . ?
C2 C7 1.507(3) . ?
C3 C4 1.422(3) . ?
C3 C8 1.509(3) . ?
C4 C5 1.411(3) . ?
C4 C9 1.508(3) . ?
C5 C10 1.505(3) . ?
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 1.415(3) . ?
C11 C12 1.418(3) . ?
C11 C16 1.495(3) . ?
C12 C13 1.409(3) . ?
C12 C17 1.512(3) . ?
C13 C14 1.412(3) . ?
C13 C18 1.507(3) . ?
C14 C15 1.409(3) . ?
C14 C19 1.509(3) . ?
C15 C20 1.501(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 . ?
C21 C22 1.457(3) . ?
C21 H21A 1.04(3) . ?
C21 H21B 1.03(3) . ?
C22 C23 1.304(3) . ?
C23 C24 1.527(3) . ?
C23 H23 1.04(3) . ?
C24 C25 1.517(3) . ?
C24 C27 1.526(3) . ?
C24 C26 1.532(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C22 Ti1 C21 39.79(9) . . ?
C22 Ti1 C3 133.95(8) . . ?
C21 Ti1 C3 116.62(9) . . ?
C22 Ti1 C14 109.20(8) . . ?
C21 Ti1 C14 129.73(8) . . ?
C3 Ti1 C14 111.46(8) . . ?
C22 Ti1 C4 122.94(8) . . ?
C21 Ti1 C4 134.59(8) . . ?
C3 Ti1 C4 34.70(8) . . ?
C14 Ti1 C4 94.02(8) . . ?
C22 Ti1 C12 118.50(8) . . ?
C21 Ti1 C12 98.79(9) . . ?
C3 Ti1 C12 101.50(8) . . ?
C14 Ti1 C12 56.96(8) . . ?
C4 Ti1 C12 117.89(9) . . ?
C22 Ti1 C15 80.17(8) . . ?
C21 Ti1 C15 95.65(8) . . ?
C3 Ti1 C15 144.65(8) . . ?
C14 Ti1 C15 34.23(7) . . ?
C4 Ti1 C15 125.94(8) . . ?
C12 Ti1 C15 57.02(7) . . ?
C22 Ti1 C2 102.43(8) . . ?
C21 Ti1 C2 83.41(9) . . ?
C3 Ti1 C2 34.38(8) . . ?
C14 Ti1 C2 145.83(9) . . ?
C4 Ti1 C2 57.04(8) . . ?
C12 Ti1 C2 117.41(8) . . ?
C15 Ti1 C2 174.20(7) . . ?
C22 Ti1 C5 88.97(8) . . ?
C21 Ti1 C5 107.04(8) . . ?
C3 Ti1 C5 57.01(7) . . ?
C14 Ti1 C5 110.71(7) . . ?
C4 Ti1 C5 34.11(8) . . ?
C12 Ti1 C5 151.88(9) . . ?
C15 Ti1 C5 129.05(7) . . ?
C2 Ti1 C5 56.49(7) . . ?
C22 Ti1 C13 136.59(8) . . ?
C21 Ti1 C13 132.07(8) . . ?
C3 Ti1 C13 89.39(8) . . ?
C14 Ti1 C13 34.20(8) . . ?
C4 Ti1 C13 90.04(8) . . ?
C12 Ti1 C13 34.06(8) . . ?
C15 Ti1 C13 56.73(8) . . ?
C2 Ti1 C13 120.02(8) . . ?
C5 Ti1 C13 120.83(8) . . ?
C22 Ti1 C11 85.51(8) . . ?
C21 Ti1 C11 78.46(8) . . ?
C3 Ti1 C11 135.52(8) . . ?
C14 Ti1 C11 56.73(7) . . ?
C4 Ti1 C11 146.33(8) . . ?
C12 Ti1 C11 34.29(8) . . ?
C15 Ti1 C11 34.15(7) . . ?
C2 Ti1 C11 140.37(7) . . ?
C5 Ti1 C11 163.09(7) . . ?
C13 Ti1 C11 56.53(8) . . ?
C22 Ti1 C1 77.70(8) . . ?
C21 Ti1 C1 78.47(8) . . ?
C3 Ti1 C1 56.64(8) . . ?
C14 Ti1 C1 144.34(7) . . ?
C4 Ti1 C1 56.38(8) . . ?
C12 Ti1 C1 151.10(8) . . ?
C15 Ti1 C1 151.53(8) . . ?
C2 Ti1 C1 33.86(7) . . ?
C5 Ti1 C1 33.64(7) . . ?
C13 Ti1 C1 144.38(8) . . ?
C11 Ti1 C1 156.89(8) . . ?
C5 C1 C2 107.5(2) . . ?
C5 C1 C6 125.2(2) . . ?
C2 C1 C6 127.0(2) . . ?
C5 C1 Ti1 71.49(11) . . ?
C2 C1 Ti1 70.86(11) . . ?
C6 C1 Ti1 128.01(15) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 C7 124.2(2) . . ?
C1 C2 C7 127.1(2) . . ?
C3 C2 Ti1 71.77(12) . . ?
C1 C2 Ti1 75.27(12) . . ?
C7 C2 Ti1 123.47(16) . . ?
C2 C3 C4 107.7(2) . . ?
C2 C3 C8 124.5(2) . . ?
C4 C3 C8 126.6(3) . . ?
C2 C3 Ti1 73.85(13) . . ?
C4 C3 Ti1 73.34(12) . . ?
C8 C3 Ti1 127.98(15) . . ?
C5 C4 C3 107.6(2) . . ?
C5 C4 C9 124.5(2) . . ?
C3 C4 C9 126.5(2) . . ?
C5 C4 Ti1 73.82(12) . . ?
C3 C4 Ti1 71.96(12) . . ?
C9 C4 Ti1 130.32(15) . . ?
C4 C5 C1 108.69(19) . . ?
C4 C5 C10 126.3(2) . . ?
C1 C5 C10 124.9(2) . . ?
C4 C5 Ti1 72.07(11) . . ?
C1 C5 Ti1 74.86(11) . . ?
C10 C5 Ti1 122.47(15) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 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 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.7(2) . . ?
C15 C11 C16 125.4(2) . . ?
C12 C11 C16 126.2(2) . . ?
C15 C11 Ti1 72.25(11) . . ?
C12 C11 Ti1 71.88(11) . . ?
C16 C11 Ti1 129.22(16) . . ?
C13 C12 C11 108.1(2) . . ?
C13 C12 C17 125.4(2) . . ?
C11 C12 C17 126.4(2) . . ?
C13 C12 Ti1 73.86(12) . . ?
C11 C12 Ti1 73.83(12) . . ?
C17 C12 Ti1 121.13(17) . . ?
C12 C13 C14 107.8(2) . . ?
C12 C13 C18 124.6(2) . . ?
C14 C13 C18 126.2(2) . . ?
C12 C13 Ti1 72.08(13) . . ?
C14 C13 Ti1 71.71(12) . . ?
C18 C13 Ti1 132.29(15) . . ?
C15 C14 C13 108.45(19) . . ?
C15 C14 C19 124.7(2) . . ?
C13 C14 C19 126.3(2) . . ?
C15 C14 Ti1 73.49(12) . . ?
C13 C14 Ti1 74.08(12) . . ?
C19 C14 Ti1 125.37(15) . . ?
C14 C15 C11 107.85(19) . . ?
C14 C15 C20 124.8(2) . . ?
C11 C15 C20 126.3(2) . . ?
C14 C15 Ti1 72.28(11) . . ?
C11 C15 Ti1 73.60(11) . . ?
C20 C15 Ti1 128.68(14) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 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 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ti1 67.25(13) . . ?
C22 C21 H21A 119.6(13) . . ?
Ti1 C21 H21A 118.1(14) . . ?
C22 C21 H21B 117.5(14) . . ?
Ti1 C21 H21B 121.2(14) . . ?
H21A C21 H21B 108.6(19) . . ?
C23 C22 C21 139.3(2) . . ?
C23 C22 Ti1 147.71(18) . . ?
C21 C22 Ti1 72.96(14) . . ?
C22 C23 C24 130.1(2) . . ?
C22 C23 H23 112.7(14) . . ?
C24 C23 H23 117.1(14) . . ?
C25 C24 C27 110.2(2) . . ?
C25 C24 C23 112.9(2) . . ?
C27 C24 C23 108.3(2) . . ?
C25 C24 C26 108.8(2) . . ?
C27 C24 C26 108.6(2) . . ?
C23 C24 C26 108.0(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 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 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.050
#===END

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
