# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1968512'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Ti(C2H4)(C10H15)(C15H19)
_chemical_formula_sum            'C27 H38 Ti'
_chemical_formula_weight         410.47

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   9.1810(3)
_cell_length_b                   11.4645(4)
_cell_length_c                   20.7463(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2183.66(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      29.32

_exptl_crystal_description       rod
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.402
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9131
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76093
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         33.726
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4547
_reflns_number_gt                3511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.9000P] 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         4547
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.81446(3) 0.250000 0.41375(2) 0.02111(9) Uani 1 2 d S T P B .
C1 C 1.05850(19) 0.250000 0.37031(9) 0.0396(5) Uani 1 2 d S T P B .
C2 C 0.98495(13) 0.14959(13) 0.34692(6) 0.0313(3) Uani 1 1 d . . . . .
C3 C 0.86989(12) 0.18821(10) 0.30692(6) 0.0221(2) Uani 1 1 d . . . . .
C4 C 1.1990(2) 0.250000 0.40663(12) 0.0776(13) Uani 1 2 d S T P . .
H4B H 1.277208 0.278361 0.378581 0.116 Uiso 0.5 1 calc R U P A -1
H4A H 1.221399 0.170489 0.420853 0.116 Uiso 0.5 1 calc R U P A -1
H4C H 1.190455 0.301150 0.444292 0.116 Uiso 0.5 1 calc R U P A -1
C5 C 1.0256(2) 0.02345(17) 0.35712(10) 0.0588(6) Uani 1 1 d . . . . .
H5A H 1.099101 0.017950 0.391238 0.088 Uiso 1 1 calc R U . . .
H5B H 1.065211 -0.008714 0.317020 0.088 Uiso 1 1 calc R U . . .
H5C H 0.938865 -0.020852 0.369737 0.088 Uiso 1 1 calc R U . . .
C6 C 0.78052(17) 0.11334(13) 0.26269(7) 0.0359(3) Uani 1 1 d . . . . .
H6A H 0.686284 0.150881 0.254829 0.054 Uiso 1 1 calc R U . . .
H6B H 0.764833 0.036902 0.282663 0.054 Uiso 1 1 calc R U . . .
H6C H 0.832081 0.103349 0.221701 0.054 Uiso 1 1 calc R U . . .
C7A C 0.7012(3) 0.250000 0.52386(11) 0.0253(5) Uani 0.677(3) 2 d S T P B 1
C8A C 0.7911(2) 0.1508(2) 0.51505(9) 0.0326(5) Uani 0.677(3) 1 d . . P B 1
H8A H 0.759867 0.071851 0.517136 0.039 Uiso 0.677(3) 1 calc R U P B 1
C9A C 0.93234(14) 0.18800(17) 0.50285(6) 0.0419(4) Uani 0.677(3) 1 d . . P B 1
H9A H 1.014456 0.139242 0.495755 0.050 Uiso 0.677(3) 1 calc R U P B 1
C10A C 0.5423(3) 0.250000 0.54178(12) 0.0224(5) Uani 0.677(3) 2 d S T P B 1
H10A H 0.485052 0.250001 0.500763 0.027 Uiso 0.677(3) 2 calc R U P B 1
C11A C 0.4970(3) 0.1403(2) 0.58032(13) 0.0256(5) Uani 0.677(3) 1 d . . P B 1
H11A H 0.527156 0.068590 0.556354 0.031 Uiso 0.677(3) 1 calc R U P B 1
C12A C 0.3313(4) 0.1417(6) 0.5883(3) 0.0276(7) Uani 0.677(3) 1 d . . P B 1
H12B H 0.284237 0.140413 0.545376 0.033 Uiso 0.677(3) 1 calc R U P B 1
H12A H 0.299809 0.071269 0.612199 0.033 Uiso 0.677(3) 1 calc R U P B 1
C13A C 0.2844(12) 0.250000 0.6247(6) 0.0254(11) Uani 0.677(3) 2 d S T P B 1
H13A H 0.175811 0.250000 0.628563 0.030 Uiso 0.677(3) 2 calc R U P B 1
C14A C 0.3527(11) 0.250000 0.6944(6) 0.038(2) Uani 0.677(3) 2 d S T P B 1
H14A H 0.321546 0.320148 0.718538 0.045 Uiso 0.3386(14) 1 calc R U P B 1
H14B H 0.321546 0.179852 0.718538 0.045 Uiso 0.3386(14) 1 calc R U P B 1
C15A C 0.5200(5) 0.250000 0.6851(2) 0.0397(12) Uani 0.677(3) 2 d S T P B 1
H15A H 0.568389 0.250000 0.728303 0.048 Uiso 0.677(3) 2 calc R U P B 1
C16A C 0.5666(3) 0.1404(3) 0.64749(14) 0.0354(6) Uani 0.677(3) 1 d . . P B 1
H16B H 0.674022 0.138845 0.643324 0.043 Uiso 0.677(3) 1 calc R U P B 1
H16A H 0.536067 0.069689 0.671336 0.043 Uiso 0.677(3) 1 calc R U P B 1
C17A C 0.59462(14) 0.18755(14) 0.38877(6) 0.0324(3) Uani 0.677(3) 1 d . . P B 1
H17A H 0.583772 0.149014 0.346334 0.039 Uiso 0.677(3) 1 calc R U P B 1
H17B H 0.538921 0.149014 0.423641 0.039 Uiso 0.677(3) 1 calc R U P B 1
C7B C 0.6025(5) 0.250000 0.4960(2) 0.0186(9) Uani 0.323(3) 2 d S T P B 2
C8B C 0.5960(4) 0.1507(4) 0.45520(18) 0.0277(9) Uani 0.323(3) 1 d . . P B 2
H8B H 0.592934 0.072043 0.469496 0.033 Uiso 0.323(3) 1 calc R U P B 2
C9B C 0.59462(14) 0.18755(14) 0.38877(6) 0.0324(3) Uani 0.323(3) 1 d . . P B 2
H9B H 0.593871 0.138277 0.351953 0.039 Uiso 0.323(3) 1 calc R U P B 2
C10B C 0.6070(5) 0.250000 0.5682(2) 0.0171(8) Uani 0.323(3) 2 d S T P B 2
H10B H 0.711755 0.250001 0.581354 0.021 Uiso 0.323(3) 2 calc R U P B 2
C11B C 0.5344(5) 0.1416(4) 0.5995(2) 0.0185(8) Uani 0.323(3) 1 d . . P B 2
H11B H 0.579108 0.069767 0.580646 0.022 Uiso 0.323(3) 1 calc R U P B 2
C12B C 0.3713(8) 0.1401(11) 0.5857(6) 0.0266(14) Uani 0.323(3) 1 d . . P B 2
H12D H 0.327229 0.068720 0.604168 0.032 Uiso 0.323(3) 1 calc R U P B 2
H12C H 0.354553 0.139401 0.538536 0.032 Uiso 0.323(3) 1 calc R U P B 2
C13B C 0.299(3) 0.250000 0.6159(13) 0.041(6) Uani 0.323(3) 2 d S T P B 2
H13B H 0.191507 0.249999 0.608199 0.050 Uiso 0.323(3) 2 calc R U P B 2
C14B C 0.332(2) 0.250000 0.6861(10) 0.021(2) Uani 0.323(3) 2 d S T P B 2
H14C H 0.286655 0.180258 0.705973 0.025 Uiso 0.1614(14) 1 calc R U P B 2
H14D H 0.286655 0.319742 0.705973 0.025 Uiso 0.1614(14) 1 calc R U P B 2
C15B C 0.4912(11) 0.250000 0.7007(5) 0.0265(16) Uani 0.323(3) 2 d S T P B 2
H15B H 0.505795 0.249999 0.748514 0.032 Uiso 0.323(3) 2 calc R U P B 2
C16B C 0.5615(7) 0.1419(5) 0.6719(2) 0.0269(10) Uani 0.323(3) 1 d . . P B 2
H16C H 0.519234 0.070883 0.691604 0.032 Uiso 0.323(3) 1 calc R U P B 2
H16D H 0.667548 0.142345 0.680648 0.032 Uiso 0.323(3) 1 calc R U P B 2
C17B C 0.93234(14) 0.18800(17) 0.50285(6) 0.0419(4) Uani 0.323(3) 1 d . . P B 2
H17C H 0.872059 0.149571 0.536229 0.050 Uiso 0.323(3) 1 calc R U P B 2
H17D H 1.027629 0.149571 0.495921 0.050 Uiso 0.323(3) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C9B 2.2034(13) . ?
Ti1 C17A 2.2034(13) . ?
Ti1 C17A 2.2034(13) 7_565 ?
Ti1 C9B 2.2034(13) 7_565 ?
Ti1 C17B 2.2569(13) 7_565 ?
Ti1 C9A 2.2569(13) 7_565 ?
Ti1 C9A 2.2569(13) . ?
Ti1 C17B 2.2569(13) . ?
Ti1 C3 2.3817(12) 7_565 ?
Ti1 C3 2.3818(12) . ?
Ti1 C2 2.3869(13) 7_565 ?
Ti1 C2 2.3870(13) . ?
Ti1 C8A 2.3994(19) . ?
Ti1 C8A 2.3995(19) 7_565 ?
Ti1 C1 2.4149(17) . ?
Ti1 C8B 2.462(4) . ?
Ti1 C8B 2.462(4) 7_565 ?
Ti1 C7A 2.510(2) . ?
Ti1 C7B 2.588(4) . ?
C1 C2 1.4201(19) 7_565 ?
C1 C2 1.4201(19) . ?
C1 C4 1.494(3) . ?
C2 C3 1.4144(17) . ?
C2 C5 1.508(2) . ?
C3 C3 1.417(2) 7_565 ?
C3 C6 1.5005(18) . ?
C4 H4B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A C8A 1.417(3) . ?
C7A C8A 1.417(3) 7_565 ?
C7A C10A 1.506(3) . ?
C8A C9A 1.389(2) . ?
C8A H8A 0.9500 . ?
C9A C9A 1.422(4) 7_565 ?
C9A H9A 0.9500 . ?
C10A C11A 1.547(3) . ?
C10A C11A 1.547(3) 7_565 ?
C10A H10A 1.0000 . ?
C11A C12A 1.531(4) . ?
C11A C16A 1.533(4) . ?
C11A H11A 1.0000 . ?
C12A C13A 1.516(9) . ?
C12A H12B 0.9900 . ?
C12A H12A 0.9900 . ?
C13A C14A 1.576(17) . ?
C13A H13A 1.0000 . ?
C14A C15A 1.547(11) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A H14C 1.032(18) 7_565 ?
C14A H14D 1.032(19) 7_565 ?
C15A C16A 1.540(4) 7_565 ?
C15A C16A 1.540(4) . ?
C15A H15A 1.0000 . ?
C16A H16B 0.9900 . ?
C16A H16A 0.9900 . ?
C17A C17A 1.432(3) 7_565 ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C7B C8B 1.420(5) . ?
C7B C8B 1.420(5) 7_565 ?
C7B C10B 1.498(7) . ?
C8B C9B 1.442(4) . ?
C8B H8B 0.9500 . ?
C9B C9B 1.432(3) 7_565 ?
C9B H9B 0.9500 . ?
C10B C11B 1.552(6) 7_565 ?
C10B C11B 1.552(6) . ?
C10B H10B 1.0000 . ?
C11B C16B 1.523(7) . ?
C11B C12B 1.525(9) . ?
C11B H11B 1.0000 . ?
C12B C13B 1.557(19) . ?
C12B H12D 0.9900 . ?
C12B H12C 0.9900 . ?
C13B C14B 1.49(3) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.50(2) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.520(7) . ?
C15B C16B 1.520(7) 7_565 ?
C15B H15B 1.0000 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C17B 1.422(4) 7_565 ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?

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
C17A Ti1 C17A 37.92(8) . 7_565 ?
C17A Ti1 C9B 37.92(8) . 7_565 ?
C17A Ti1 C9B 0.00(7) 7_565 7_565 ?
C17A Ti1 C17B 137.24(5) . 7_565 ?
C17A Ti1 C17B 121.98(6) 7_565 7_565 ?
C17A Ti1 C9A 137.24(5) . 7_565 ?
C17A Ti1 C9A 121.98(6) 7_565 7_565 ?
C17A Ti1 C9A 121.98(6) . . ?
C17A Ti1 C9A 137.24(5) 7_565 . ?
C9A Ti1 C9A 36.71(10) 7_565 . ?
C9B Ti1 C17B 121.98(6) . . ?
C9B Ti1 C17B 137.24(5) 7_565 . ?
C17B Ti1 C17B 36.71(10) 7_565 . ?
C17A Ti1 C3 94.22(5) . 7_565 ?
C17A Ti1 C3 83.12(4) 7_565 7_565 ?
C9A Ti1 C3 124.47(5) 7_565 7_565 ?
C9A Ti1 C3 138.88(5) . 7_565 ?
C9B Ti1 C3 83.12(4) . . ?
C17A Ti1 C3 83.12(4) . . ?
C17A Ti1 C3 94.22(5) 7_565 . ?
C9B Ti1 C3 94.22(5) 7_565 . ?
C17B Ti1 C3 138.88(5) 7_565 . ?
C9A Ti1 C3 138.88(5) 7_565 . ?
C9A Ti1 C3 124.47(5) . . ?
C17B Ti1 C3 124.47(5) . . ?
C3 Ti1 C3 34.61(6) 7_565 . ?
C17A Ti1 C2 128.38(5) . 7_565 ?
C17A Ti1 C2 107.90(5) 7_565 7_565 ?
C9A Ti1 C2 90.54(5) 7_565 7_565 ?
C9A Ti1 C2 108.25(5) . 7_565 ?
C3 Ti1 C2 34.51(4) 7_565 7_565 ?
C3 Ti1 C2 57.51(4) . 7_565 ?
C9B Ti1 C2 107.90(5) . . ?
C17A Ti1 C2 107.90(5) . . ?
C17A Ti1 C2 128.37(5) 7_565 . ?
C9B Ti1 C2 128.37(5) 7_565 . ?
C17B Ti1 C2 108.25(5) 7_565 . ?
C9A Ti1 C2 108.25(5) 7_565 . ?
C9A Ti1 C2 90.54(5) . . ?
C17B Ti1 C2 90.54(5) . . ?
C3 Ti1 C2 57.51(4) 7_565 . ?
C3 Ti1 C2 34.51(4) . . ?
C2 Ti1 C2 57.67(7) 7_565 . ?
C17A Ti1 C8A 88.28(6) . . ?
C17A Ti1 C8A 106.15(6) 7_565 . ?
C9A Ti1 C8A 58.32(7) 7_565 . ?
C9A Ti1 C8A 34.53(6) . . ?
C3 Ti1 C8A 167.21(6) 7_565 . ?
C3 Ti1 C8A 133.88(7) . . ?
C2 Ti1 C8A 142.76(6) 7_565 . ?
C2 Ti1 C8A 109.80(6) . . ?
C17A Ti1 C8A 106.15(6) . 7_565 ?
C17A Ti1 C8A 88.28(6) 7_565 7_565 ?
C9A Ti1 C8A 34.53(6) 7_565 7_565 ?
C9A Ti1 C8A 58.32(7) . 7_565 ?
C3 Ti1 C8A 133.88(7) 7_565 7_565 ?
C3 Ti1 C8A 167.21(6) . 7_565 ?
C2 Ti1 C8A 109.80(6) 7_565 7_565 ?
C2 Ti1 C8A 142.76(6) . 7_565 ?
C8A Ti1 C8A 56.61(12) . 7_565 ?
C9B Ti1 C1 139.65(5) . . ?
C17A Ti1 C1 139.65(5) . . ?
C17A Ti1 C1 139.65(5) 7_565 . ?
C9B Ti1 C1 139.65(5) 7_565 . ?
C17B Ti1 C1 81.99(5) 7_565 . ?
C9A Ti1 C1 81.99(5) 7_565 . ?
C9A Ti1 C1 81.99(5) . . ?
C17B Ti1 C1 81.99(5) . . ?
C3 Ti1 C1 56.95(5) 7_565 . ?
C3 Ti1 C1 56.95(5) . . ?
C2 Ti1 C1 34.40(4) 7_565 . ?
C2 Ti1 C1 34.40(4) . . ?
C8A Ti1 C1 114.19(6) . . ?
C8A Ti1 C1 114.19(6) 7_565 . ?
C9B Ti1 C8B 35.45(10) . . ?
C9B Ti1 C8B 59.06(11) 7_565 . ?
C17B Ti1 C8B 104.49(9) 7_565 . ?
C17B Ti1 C8B 87.65(10) . . ?
C3 Ti1 C8B 129.55(9) 7_565 . ?
C3 Ti1 C8B 111.21(9) . . ?
C2 Ti1 C8B 163.81(10) 7_565 . ?
C2 Ti1 C8B 120.96(11) . . ?
C1 Ti1 C8B 152.43(11) . . ?
C17A Ti1 C8B 59.06(11) . 7_565 ?
C17A Ti1 C8B 35.46(10) 7_565 7_565 ?
C9A Ti1 C8B 87.65(10) 7_565 7_565 ?
C9A Ti1 C8B 104.49(9) . 7_565 ?
C3 Ti1 C8B 111.21(9) 7_565 7_565 ?
C3 Ti1 C8B 129.55(9) . 7_565 ?
C2 Ti1 C8B 120.96(10) 7_565 7_565 ?
C2 Ti1 C8B 163.81(10) . 7_565 ?
C8A Ti1 C8B 80.81(10) . 7_565 ?
C8A Ti1 C8B 53.26(11) 7_565 7_565 ?
C1 Ti1 C8B 152.43(11) . 7_565 ?
C17A Ti1 C7A 80.48(6) . . ?
C17A Ti1 C7A 80.48(6) 7_565 . ?
C9A Ti1 C7A 56.85(6) 7_565 . ?
C9A Ti1 C7A 56.85(6) . . ?
C3 Ti1 C7A 159.30(4) 7_565 . ?
C3 Ti1 C7A 159.30(4) . . ?
C2 Ti1 C7A 143.16(5) 7_565 . ?
C2 Ti1 C7A 143.16(5) . . ?
C8A Ti1 C7A 33.46(6) . . ?
C8A Ti1 C7A 33.46(6) 7_565 . ?
C1 Ti1 C7A 136.38(7) . . ?
C9B Ti1 C7B 57.75(10) . . ?
C9B Ti1 C7B 57.75(10) 7_565 . ?
C17B Ti1 C7B 79.66(10) 7_565 . ?
C17B Ti1 C7B 79.66(10) . . ?
C3 Ti1 C7B 140.73(10) 7_565 . ?
C3 Ti1 C7B 140.73(10) . . ?
C2 Ti1 C7B 151.16(4) 7_565 . ?
C2 Ti1 C7B 151.17(4) . . ?
C1 Ti1 C7B 160.65(12) . . ?
C8B Ti1 C7B 32.53(10) . . ?
C8B Ti1 C7B 32.53(10) 7_565 . ?
C2 C1 C2 108.31(16) 7_565 . ?
C2 C1 C4 125.66(8) 7_565 . ?
C2 C1 C4 125.66(8) . . ?
C2 C1 Ti1 71.72(8) 7_565 . ?
C2 C1 Ti1 71.72(8) . . ?
C4 C1 Ti1 127.80(14) . . ?
C3 C2 C1 107.58(12) . . ?
C3 C2 C5 124.55(15) . . ?
C1 C2 C5 127.70(14) . . ?
C3 C2 Ti1 72.55(7) . . ?
C1 C2 Ti1 73.88(9) . . ?
C5 C2 Ti1 122.89(9) . . ?
C2 C3 C3 108.24(8) . 7_565 ?
C2 C3 C6 126.02(12) . . ?
C3 C3 C6 124.89(8) 7_565 . ?
C2 C3 Ti1 72.95(7) . . ?
C3 C3 Ti1 72.69(3) 7_565 . ?
C6 C3 Ti1 128.48(8) . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8A C7A C8A 106.8(2) . 7_565 ?
C8A C7A C10A 126.59(12) . . ?
C8A C7A C10A 126.59(12) 7_565 . ?
C8A C7A Ti1 68.98(12) . . ?
C8A C7A Ti1 68.98(12) 7_565 . ?
C10A C7A Ti1 128.76(16) . . ?
C9A C8A C7A 108.7(2) . . ?
C9A C8A Ti1 67.11(9) . . ?
C7A C8A Ti1 77.56(13) . . ?
C9A C8A H8A 125.7 . . ?
C7A C8A H8A 125.7 . . ?
Ti1 C8A H8A 121.2 . . ?
C8A C9A C9A 107.91(13) . 7_565 ?
C8A C9A Ti1 78.36(9) . . ?
C9A C9A Ti1 71.64(5) 7_565 . ?
C8A C9A H9A 126.0 . . ?
C9A C9A H9A 126.0 7_565 . ?
Ti1 C9A H9A 116.0 . . ?
C7A C10A C11A 112.81(14) . . ?
C7A C10A C11A 112.81(14) . 7_565 ?
C11A C10A C11A 108.8(2) . 7_565 ?
C7A C10A H10A 107.4 . . ?
C11A C10A H10A 107.4 . . ?
C11A C10A H10A 107.4 7_565 . ?
C12A C11A C16A 108.4(3) . . ?
C12A C11A C10A 108.3(3) . . ?
C16A C11A C10A 111.0(2) . . ?
C12A C11A H11A 109.7 . . ?
C16A C11A H11A 109.7 . . ?
C10A C11A H11A 109.7 . . ?
C13A C12A C11A 110.1(6) . . ?
C13A C12A H12B 109.6 . . ?
C11A C12A H12B 109.6 . . ?
C13A C12A H12A 109.6 . . ?
C11A C12A H12A 109.6 . . ?
H12B C12A H12A 108.1 . . ?
C12A C13A C12A 110.1(9) 7_565 . ?
C12A C13A C14A 110.1(6) 7_565 . ?
C12A C13A C14A 110.1(6) . . ?
C12A C13A H13A 108.8 7_565 . ?
C12A C13A H13A 108.8 . . ?
C14A C13A H13A 108.8 . . ?
C15A C14A C13A 106.3(9) . . ?
C15A C14A H14A 110.5 . . ?
C13A C14A H14A 110.5 . . ?
C15A C14A H14B 110.5 . . ?
C13A C14A H14B 110.5 . . ?
H14A C14A H14B 108.7 . . ?
C15A C14A H14C 127.7(13) . 7_565 ?
C13A C14A H14C 88.9(18) . 7_565 ?
H14A C14A H14C 23.5 . 7_565 ?
H14B C14A H14C 110.0 . 7_565 ?
C15A C14A H14D 127.7(13) . 7_565 ?
C13A C14A H14D 88.9(18) . 7_565 ?
H14A C14A H14D 110.0 . 7_565 ?
H14B C14A H14D 23.5 . 7_565 ?
C16A C15A C16A 109.4(3) 7_565 . ?
C16A C15A C14A 109.8(3) 7_565 . ?
C16A C15A C14A 109.8(3) . . ?
C16A C15A H15A 109.3 7_565 . ?
C16A C15A H15A 109.3 . . ?
C14A C15A H15A 109.3 . . ?
C11A C16A C15A 110.2(3) . . ?
C11A C16A H16B 109.6 . . ?
C15A C16A H16B 109.6 . . ?
C11A C16A H16A 109.6 . . ?
C15A C16A H16A 109.6 . . ?
H16B C16A H16A 108.1 . . ?
C17A C17A Ti1 71.04(4) 7_565 . ?
C17A C17A H17A 116.5 7_565 . ?
Ti1 C17A H17A 116.5 . . ?
C17A C17A H17B 116.5 7_565 . ?
Ti1 C17A H17B 116.5 . . ?
H17A C17A H17B 113.5 . . ?
C8B C7B C10B 126.7(2) . . ?
C8B C7B C10B 126.7(2) 7_565 . ?
C8B C7B Ti1 68.8(2) . . ?
C8B C7B Ti1 68.8(2) 7_565 . ?
C10B C7B Ti1 129.7(3) . . ?
C7B C8B C9B 109.6(3) . . ?
C7B C8B Ti1 78.7(2) . . ?
C9B C8B Ti1 62.45(14) . . ?
C7B C8B H8B 125.2 . . ?
C9B C8B H8B 125.2 . . ?
Ti1 C8B H8B 124.9 . . ?
C9B C9B C8B 107.03(18) 7_565 . ?
C9B C9B Ti1 71.04(4) 7_565 . ?
C8B C9B Ti1 82.09(15) . . ?
C9B C9B H9B 126.5 7_565 . ?
C8B C9B H9B 126.5 . . ?
Ti1 C9B H9B 112.9 . . ?
C7B C10B C11B 114.0(3) . . ?
C11B C10B C11B 106.4(5) 7_565 . ?
C7B C10B H10B 107.4 . . ?
C11B C10B H10B 107.4 7_565 . ?
C11B C10B H10B 107.4 . . ?
C16B C11B C12B 110.2(6) . . ?
C16B C11B C10B 109.9(4) . . ?
C12B C11B C10B 110.6(6) . . ?
C16B C11B H11B 108.7 . . ?
C12B C11B H11B 108.7 . . ?
C10B C11B H11B 108.7 . . ?
C11B C12B C13B 109.5(11) . . ?
C11B C12B H12D 109.8 . . ?
C13B C12B H12D 109.8 . . ?
C11B C12B H12C 109.8 . . ?
C13B C12B H12C 109.8 . . ?
H12D C12B H12C 108.2 . . ?
C14B C13B C12B 108.0(12) . . ?
C14B C13B H13B 110.9 . . ?
C12B C13B H13B 110.9 . . ?
C12B C13B H13B 110.9 7_565 . ?
C13B C14B C15B 113.4(16) . . ?
C13B C14B H14C 108.9 . . ?
C15B C14B H14C 108.9 . . ?
C13B C14B H14D 108.9 . . ?
C15B C14B H14D 108.9 . . ?
H14C C14B H14D 107.7 . . ?
H14A C14B H14B 99.6 7_565 7_565 ?
C14B C15B C16B 109.6(7) . . ?
C14B C15B C16B 109.6(7) . 7_565 ?
C16B C15B C16B 109.2(6) . 7_565 ?
C14B C15B H15B 109.4 . . ?
C16B C15B H15B 109.4 . . ?
C16B C15B H15B 109.4 7_565 . ?
C15B C16B C11B 108.7(6) . . ?
C15B C16B H16C 110.0 . . ?
C11B C16B H16C 110.0 . . ?
C15B C16B H16D 110.0 . . ?
C11B C16B H16D 110.0 . . ?
H16C C16B H16D 108.3 . . ?
C17B C17B Ti1 71.64(5) 7_565 . ?
C17B C17B H17C 116.4 7_565 . ?
Ti1 C17B H17C 116.4 . . ?
C17B C17B H17D 116.4 7_565 . ?
Ti1 C17B H17D 116.4 . . ?
H17C C17B H17D 113.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C3 2.43(19) 7_565 . . . ?
C4 C1 C2 C3 -170.90(17) . . . . ?
Ti1 C1 C2 C3 65.23(9) . . . . ?
C2 C1 C2 C5 177.80(10) 7_565 . . . ?
C4 C1 C2 C5 4.5(3) . . . . ?
Ti1 C1 C2 C5 -119.41(14) . . . . ?
C2 C1 C2 Ti1 -62.79(12) 7_565 . . . ?
C4 C1 C2 Ti1 123.88(19) . . . . ?
C1 C2 C3 C3 -1.50(12) . . . 7_565 ?
C5 C2 C3 C3 -177.05(11) . . . 7_565 ?
Ti1 C2 C3 C3 64.61(3) . . . 7_565 ?
C1 C2 C3 C6 168.31(13) . . . . ?
C5 C2 C3 C6 -7.2(2) . . . . ?
Ti1 C2 C3 C6 -125.57(12) . . . . ?
C1 C2 C3 Ti1 -66.12(10) . . . . ?
C5 C2 C3 Ti1 118.34(13) . . . . ?
C8A C7A C8A C9A 1.5(3) 7_565 . . . ?
C10A C7A C8A C9A -176.3(2) . . . . ?
Ti1 C7A C8A C9A 60.32(12) . . . . ?
C8A C7A C8A Ti1 -58.86(18) 7_565 . . . ?
C10A C7A C8A Ti1 123.4(2) . . . . ?
C7A C8A C9A C9A -0.92(17) . . . 7_565 ?
Ti1 C8A C9A C9A 66.14(5) . . . 7_565 ?
C7A C8A C9A Ti1 -67.06(15) . . . . ?
C8A C7A C10A C11A 26.8(3) . . . . ?
C8A C7A C10A C11A -150.5(2) 7_565 . . . ?
Ti1 C7A C10A C11A 118.13(17) . . . . ?
C8A C7A C10A C11A 150.5(2) . . . 7_565 ?
C8A C7A C10A C11A -26.8(3) 7_565 . . 7_565 ?
Ti1 C7A C10A C11A -118.14(17) . . . 7_565 ?
C7A C10A C11A C12A -172.8(3) . . . . ?
C11A C10A C11A C12A 61.3(4) 7_565 . . . ?
C7A C10A C11A C16A 68.3(3) . . . . ?
C11A C10A C11A C16A -57.6(3) 7_565 . . . ?
C16A C11A C12A C13A 60.1(6) . . . . ?
C10A C11A C12A C13A -60.3(6) . . . . ?
C11A C12A C13A C12A 59.6(9) . . . 7_565 ?
C11A C12A C13A C14A -61.9(8) . . . . ?
C12A C13A C14A C15A -60.8(6) 7_565 . . . ?
C12A C13A C14A C15A 60.8(6) . . . . ?
C13A C14A C15A C16A 60.1(3) . . . 7_565 ?
C13A C14A C15A C16A -60.1(3) . . . . ?
C12A C11A C16A C15A -59.7(4) . . . . ?
C10A C11A C16A C15A 59.1(3) . . . . ?
C16A C15A C16A C11A -58.8(4) 7_565 . . . ?
C14A C15A C16A C11A 61.7(5) . . . . ?
C8B C7B C8B C9B 3.6(5) 7_565 . . . ?
C10B C7B C8B C9B -179.5(4) . . . . ?
Ti1 C7B C8B C9B -55.1(2) . . . . ?
C8B C7B C8B Ti1 58.7(3) 7_565 . . . ?
C10B C7B C8B Ti1 -124.4(4) . . . . ?
C7B C8B C9B C9B -2.2(3) . . . 7_565 ?
Ti1 C8B C9B C9B -67.32(7) . . . 7_565 ?
C7B C8B C9B Ti1 65.1(3) . . . . ?
C8B C7B C10B C11B -149.3(4) . . . 7_565 ?
C8B C7B C10B C11B 27.0(6) 7_565 . . 7_565 ?
Ti1 C7B C10B C11B 118.8(3) . . . 7_565 ?
C8B C7B C10B C11B -27.0(6) . . . . ?
C8B C7B C10B C11B 149.3(4) 7_565 . . . ?
Ti1 C7B C10B C11B -118.8(3) . . . . ?
C7B C10B C11B C16B 172.7(4) . . . . ?
C11B C10B C11B C16B -60.8(6) 7_565 . . . ?
C7B C10B C11B C12B -65.3(6) . . . . ?
C11B C10B C11B C12B 61.2(7) 7_565 . . . ?
C16B C11B C12B C13B 59.8(13) . . . . ?
C10B C11B C12B C13B -62.0(12) . . . . ?
C11B C12B C13B C14B -57.2(16) . . . . ?
C11B C12B C13B C12B 59.4(18) . . . 7_565 ?
C12B C13B C14B C15B 58.4(12) . . . . ?
C12B C13B C14B C15B -58.4(12) 7_565 . . . ?
C13B C14B C15B C16B -60.0(5) . . . . ?
C13B C14B C15B C16B 60.0(5) . . . 7_565 ?
C14B C15B C16B C11B 58.3(9) . . . . ?
C16B C15B C16B C11B -61.8(9) 7_565 . . . ?
C12B C11B C16B C15B -60.0(7) . . . . ?
C10B C11B C16B C15B 62.2(6) . . . . ?

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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 1968513'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Ti(C10H15)(C15H19)(C2(Si(CH3)3)2)
_chemical_formula_sum            'C33 H52 Si2 Ti'
_chemical_formula_weight         552.82

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.3854(3)
_cell_length_b                   12.8121(3)
_cell_length_c                   21.3362(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3112.33(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9542
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      36.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.372
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            188971
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.854
_diffrn_reflns_theta_max         36.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15106
_reflns_number_gt                14681
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.2000P] 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 x determined using 6575 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0069(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15106
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.37283(2) 0.51803(2) 0.32741(2) 0.00962(2) Uani 1 1 d . . . . .
Si1 Si 0.14164(2) 0.59309(2) 0.45040(2) 0.01361(4) Uani 1 1 d . . . . .
Si2 Si 0.05775(2) 0.45925(2) 0.28231(2) 0.01390(4) Uani 1 1 d . . . . .
C1 C 0.34352(7) 0.70034(6) 0.29208(4) 0.01377(12) Uani 1 1 d . . . . .
C2 C 0.36350(8) 0.63555(6) 0.23928(3) 0.01571(13) Uani 1 1 d . . . . .
C3 C 0.47965(8) 0.59429(7) 0.24401(4) 0.01755(14) Uani 1 1 d . . . . .
C4 C 0.53033(7) 0.63348(7) 0.30042(4) 0.01652(13) Uani 1 1 d . . . . .
C5 C 0.44507(7) 0.69757(6) 0.33040(4) 0.01404(11) Uani 1 1 d . . . . .
C6 C 0.23489(8) 0.76319(7) 0.30372(5) 0.01931(14) Uani 1 1 d . . . . .
H6A H 0.165894 0.723321 0.290264 0.029 Uiso 1 1 calc R U . . .
H6B H 0.239116 0.828557 0.279976 0.029 Uiso 1 1 calc R U . . .
H6C H 0.228517 0.778845 0.348553 0.029 Uiso 1 1 calc R U . . .
C7 C 0.28408(11) 0.62515(9) 0.18344(4) 0.02546(18) Uani 1 1 d . . . . .
H7A H 0.295792 0.556625 0.164006 0.038 Uiso 1 1 calc R U . . .
H7B H 0.302496 0.680037 0.152999 0.038 Uiso 1 1 calc R U . . .
H7C H 0.202133 0.631983 0.196874 0.038 Uiso 1 1 calc R U . . .
C8 C 0.54268(12) 0.53486(9) 0.19366(5) 0.0308(2) Uani 1 1 d . . . . .
H8A H 0.604903 0.492380 0.212537 0.046 Uiso 1 1 calc R U . . .
H8B H 0.577373 0.584017 0.163730 0.046 Uiso 1 1 calc R U . . .
H8C H 0.486939 0.489342 0.171793 0.046 Uiso 1 1 calc R U . . .
C9 C 0.65750(8) 0.62835(8) 0.31884(6) 0.0261(2) Uani 1 1 d . . . . .
H9A H 0.663655 0.612643 0.363672 0.039 Uiso 1 1 calc R U . . .
H9B H 0.695095 0.695634 0.310185 0.039 Uiso 1 1 calc R U . . .
H9C H 0.696739 0.573433 0.294681 0.039 Uiso 1 1 calc R U . . .
C10 C 0.46742(9) 0.76035(7) 0.38862(4) 0.02081(16) Uani 1 1 d . . . . .
H10A H 0.397363 0.801412 0.398822 0.031 Uiso 1 1 calc R U . . .
H10B H 0.533985 0.807394 0.381562 0.031 Uiso 1 1 calc R U . . .
H10C H 0.485501 0.713199 0.423480 0.031 Uiso 1 1 calc R U . . .
C11 C 0.49259(6) 0.41346(6) 0.39675(4) 0.01212(11) Uani 1 1 d . . . . .
C12 C 0.53541(7) 0.39776(6) 0.33491(4) 0.01549(12) Uani 1 1 d . . . . .
H12 H 0.611591 0.415842 0.320342 0.019 Uiso 1 1 calc R U . . .
C13 C 0.44603(8) 0.35082(6) 0.29866(4) 0.01778(14) Uani 1 1 d . . . . .
H13 H 0.451301 0.332907 0.255548 0.021 Uiso 1 1 calc R U . . .
C14 C 0.34738(8) 0.33516(6) 0.33775(4) 0.01616(13) Uani 1 1 d . . . . .
H14 H 0.274970 0.304195 0.325760 0.019 Uiso 1 1 calc R U . . .
C15 C 0.37595(7) 0.37403(6) 0.39814(4) 0.01345(11) Uani 1 1 d . . . . .
H15 H 0.325488 0.373736 0.433599 0.016 Uiso 1 1 calc R U . . .
C16 C 0.55844(7) 0.46639(6) 0.44948(4) 0.01311(11) Uani 1 1 d . . . . .
H16 H 0.560423 0.542685 0.439648 0.016 Uiso 1 1 calc R U . . .
C17 C 0.50091(7) 0.45468(7) 0.51443(4) 0.01572(13) Uani 1 1 d . . . . .
H17 H 0.416880 0.477062 0.512084 0.019 Uiso 1 1 calc R U . . .
C18 C 0.56735(10) 0.52512(8) 0.56097(5) 0.02421(17) Uani 1 1 d . . . . .
H18A H 0.562868 0.598627 0.546877 0.029 Uiso 1 1 calc R U . . .
H18B H 0.530307 0.520297 0.602853 0.029 Uiso 1 1 calc R U . . .
C19 C 0.69644(9) 0.49129(7) 0.56529(5) 0.02261(17) Uani 1 1 d . . . . .
H19 H 0.739183 0.537396 0.595453 0.027 Uiso 1 1 calc R U . . .
C20 C 0.75371(9) 0.49889(7) 0.50019(5) 0.02385(17) Uani 1 1 d . . . . .
H20A H 0.751716 0.572136 0.485436 0.029 Uiso 1 1 calc R U . . .
H20B H 0.836835 0.476631 0.502732 0.029 Uiso 1 1 calc R U . . .
C21 C 0.68749(7) 0.42902(7) 0.45386(4) 0.01612(13) Uani 1 1 d . . . . .
H21 H 0.725123 0.434212 0.411623 0.019 Uiso 1 1 calc R U . . .
C22 C 0.50749(8) 0.34097(7) 0.53749(4) 0.01662(13) Uani 1 1 d . . . . .
H22A H 0.469950 0.335103 0.579189 0.020 Uiso 1 1 calc R U . . .
H22B H 0.464763 0.294857 0.508051 0.020 Uiso 1 1 calc R U . . .
C23 C 0.70298(8) 0.37749(7) 0.58761(4) 0.01930(15) Uani 1 1 d . . . . .
H23A H 0.786090 0.355160 0.590107 0.023 Uiso 1 1 calc R U . . .
H23B H 0.668052 0.371480 0.629948 0.023 Uiso 1 1 calc R U . . .
C24 C 0.69147(8) 0.31530(6) 0.47630(4) 0.01626(13) Uani 1 1 d . . . . .
H24A H 0.773945 0.290944 0.477771 0.020 Uiso 1 1 calc R U . . .
H24B H 0.647903 0.270374 0.446557 0.020 Uiso 1 1 calc R U . . .
C25 C 0.63627(8) 0.30691(6) 0.54176(4) 0.01489(12) Uani 1 1 d . . . . .
H25 H 0.640442 0.232944 0.556550 0.018 Uiso 1 1 calc R U . . .
C26 C 0.21696(7) 0.55056(6) 0.37818(4) 0.01230(11) Uani 1 1 d . . . . .
C27 C 0.18786(6) 0.51063(6) 0.32364(4) 0.01252(11) Uani 1 1 d . . . . .
C28 C 0.23527(9) 0.68673(8) 0.49567(5) 0.02498(18) Uani 1 1 d . . . . .
H28A H 0.311304 0.654259 0.504804 0.037 Uiso 1 1 calc R U . . .
H28B H 0.195936 0.704778 0.535063 0.037 Uiso 1 1 calc R U . . .
H28C H 0.247554 0.750137 0.470835 0.037 Uiso 1 1 calc R U . . .
C29 C 0.11155(8) 0.47912(7) 0.50343(4) 0.02036(15) Uani 1 1 d . . . . .
H29A H 0.060262 0.429233 0.481900 0.031 Uiso 1 1 calc R U . . .
H29B H 0.072917 0.503766 0.541709 0.031 Uiso 1 1 calc R U . . .
H29C H 0.185773 0.444904 0.514328 0.031 Uiso 1 1 calc R U . . .
C30 C -0.00125(8) 0.65808(7) 0.43062(5) 0.02049(15) Uani 1 1 d . . . . .
H30A H 0.013881 0.720255 0.405116 0.031 Uiso 1 1 calc R U . . .
H30B H -0.041405 0.678487 0.469353 0.031 Uiso 1 1 calc R U . . .
H30C H -0.050882 0.609442 0.407053 0.031 Uiso 1 1 calc R U . . .
C31 C 0.10326(9) 0.37382(8) 0.21536(5) 0.02357(17) Uani 1 1 d . . . . .
H31A H 0.153506 0.413594 0.186711 0.035 Uiso 1 1 calc R U . . .
H31B H 0.033315 0.349647 0.192868 0.035 Uiso 1 1 calc R U . . .
H31C H 0.146786 0.313521 0.231454 0.035 Uiso 1 1 calc R U . . .
C32 C -0.03833(9) 0.56660(8) 0.25148(5) 0.02252(16) Uani 1 1 d . . . . .
H32A H -0.062842 0.611698 0.286200 0.034 Uiso 1 1 calc R U . . .
H32B H -0.107863 0.536281 0.231448 0.034 Uiso 1 1 calc R U . . .
H32C H 0.005539 0.607882 0.220709 0.034 Uiso 1 1 calc R U . . .
C33 C -0.03154(9) 0.37760(9) 0.33763(5) 0.02494(18) Uani 1 1 d . . . . .
H33A H 0.015828 0.318630 0.352360 0.037 Uiso 1 1 calc R U . . .
H33B H -0.101367 0.351320 0.315897 0.037 Uiso 1 1 calc R U . . .
H33C H -0.055719 0.420200 0.373531 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C27 2.1096(7) . ?
Ti1 C26 2.1205(8) . ?
Ti1 C3 2.3664(8) . ?
Ti1 C14 2.3711(8) . ?
Ti1 C13 2.3792(8) . ?
Ti1 C15 2.3838(7) . ?
Ti1 C4 2.3948(8) . ?
Ti1 C2 2.4112(7) . ?
Ti1 C12 2.4139(8) . ?
Ti1 C11 2.4173(7) . ?
Ti1 C5 2.4437(7) . ?
Ti1 C1 2.4770(7) . ?
Si1 C26 1.8457(8) . ?
Si1 C28 1.8732(10) . ?
Si1 C30 1.8757(9) . ?
Si1 C29 1.8787(9) . ?
Si2 C27 1.8454(8) . ?
Si2 C31 1.8727(10) . ?
Si2 C32 1.8763(9) . ?
Si2 C33 1.8765(10) . ?
C1 C5 1.4165(11) . ?
C1 C2 1.4177(11) . ?
C1 C6 1.4966(12) . ?
C2 C3 1.4278(13) . ?
C2 C7 1.5016(13) . ?
C3 C4 1.4260(13) . ?
C3 C8 1.4997(13) . ?
C4 C5 1.4233(12) . ?
C4 C9 1.5017(13) . ?
C5 C10 1.5016(12) . ?
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 C12 1.4211(11) . ?
C11 C15 1.4211(11) . ?
C11 C16 1.5124(11) . ?
C12 C13 1.4126(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.4132(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.4191(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.5401(12) . ?
C16 C21 1.5481(11) . ?
C16 H16 1.0000 . ?
C17 C22 1.5395(12) . ?
C17 C18 1.5405(13) . ?
C17 H17 1.0000 . ?
C18 C19 1.5351(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.5356(13) . ?
C19 C20 1.5375(16) . ?
C19 H19 1.0000 . ?
C20 C21 1.5319(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C24 1.5343(12) . ?
C21 H21 1.0000 . ?
C22 C25 1.5325(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.5334(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5353(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C26 C27 1.3137(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C27 Ti1 C26 36.18(3) . . ?
C27 Ti1 C3 120.19(3) . . ?
C26 Ti1 C3 137.15(3) . . ?
C27 Ti1 C14 80.63(3) . . ?
C26 Ti1 C14 92.54(3) . . ?
C3 Ti1 C14 122.73(3) . . ?
C27 Ti1 C13 107.42(3) . . ?
C26 Ti1 C13 127.00(3) . . ?
C3 Ti1 C13 89.88(3) . . ?
C14 Ti1 C13 34.62(3) . . ?
C27 Ti1 C15 90.24(3) . . ?
C26 Ti1 C15 80.86(3) . . ?
C3 Ti1 C15 141.99(3) . . ?
C14 Ti1 C15 34.73(3) . . ?
C13 Ti1 C15 57.39(3) . . ?
C27 Ti1 C4 140.00(3) . . ?
C26 Ti1 C4 128.91(3) . . ?
C3 Ti1 C4 34.85(3) . . ?
C14 Ti1 C4 136.40(3) . . ?
C13 Ti1 C4 103.41(3) . . ?
C15 Ti1 C4 128.25(3) . . ?
C27 Ti1 C2 87.38(3) . . ?
C26 Ti1 C2 103.82(3) . . ?
C3 Ti1 C2 34.76(3) . . ?
C14 Ti1 C2 133.17(3) . . ?
C13 Ti1 C2 112.13(3) . . ?
C15 Ti1 C2 167.86(3) . . ?
C4 Ti1 C2 57.30(3) . . ?
C27 Ti1 C12 137.68(3) . . ?
C26 Ti1 C12 137.17(3) . . ?
C3 Ti1 C12 85.37(3) . . ?
C14 Ti1 C12 57.09(3) . . ?
C13 Ti1 C12 34.27(3) . . ?
C15 Ti1 C12 56.81(3) . . ?
C4 Ti1 C12 80.56(3) . . ?
C2 Ti1 C12 118.95(3) . . ?
C27 Ti1 C11 124.16(3) . . ?
C26 Ti1 C11 105.57(3) . . ?
C3 Ti1 C11 113.53(3) . . ?
C14 Ti1 C11 57.61(3) . . ?
C13 Ti1 C11 57.39(3) . . ?
C15 Ti1 C11 34.43(3) . . ?
C4 Ti1 C11 93.85(3) . . ?
C2 Ti1 C11 148.02(3) . . ?
C12 Ti1 C11 34.21(3) . . ?
C27 Ti1 C5 112.29(3) . . ?
C26 Ti1 C5 94.78(3) . . ?
C3 Ti1 C5 57.18(3) . . ?
C14 Ti1 C5 165.66(3) . . ?
C13 Ti1 C5 137.43(3) . . ?
C15 Ti1 C5 134.99(3) . . ?
C4 Ti1 C5 34.19(3) . . ?
C2 Ti1 C5 56.45(3) . . ?
C12 Ti1 C5 109.94(3) . . ?
C11 Ti1 C5 108.42(3) . . ?
C27 Ti1 C1 84.05(3) . . ?
C26 Ti1 C1 81.80(3) . . ?
C3 Ti1 C1 56.71(3) . . ?
C14 Ti1 C1 160.67(3) . . ?
C13 Ti1 C1 144.87(3) . . ?
C15 Ti1 C1 157.60(3) . . ?
C4 Ti1 C1 56.31(3) . . ?
C2 Ti1 C1 33.68(3) . . ?
C12 Ti1 C1 136.51(3) . . ?
C11 Ti1 C1 141.72(3) . . ?
C5 Ti1 C1 33.45(3) . . ?
C26 Si1 C28 110.81(4) . . ?
C26 Si1 C30 110.25(4) . . ?
C28 Si1 C30 108.98(5) . . ?
C26 Si1 C29 110.98(4) . . ?
C28 Si1 C29 106.92(5) . . ?
C30 Si1 C29 108.80(4) . . ?
C27 Si2 C31 110.54(4) . . ?
C27 Si2 C32 111.96(4) . . ?
C31 Si2 C32 108.81(5) . . ?
C27 Si2 C33 109.46(4) . . ?
C31 Si2 C33 107.69(5) . . ?
C32 Si2 C33 108.26(5) . . ?
C5 C1 C2 108.24(7) . . ?
C5 C1 C6 126.31(8) . . ?
C2 C1 C6 125.42(8) . . ?
C5 C1 Ti1 71.98(4) . . ?
C2 C1 Ti1 70.61(4) . . ?
C6 C1 Ti1 124.62(5) . . ?
C1 C2 C3 108.01(7) . . ?
C1 C2 C7 125.86(9) . . ?
C3 C2 C7 125.52(8) . . ?
C1 C2 Ti1 75.70(4) . . ?
C3 C2 Ti1 70.90(4) . . ?
C7 C2 Ti1 126.14(6) . . ?
C4 C3 C2 107.71(7) . . ?
C4 C3 C8 126.15(9) . . ?
C2 C3 C8 125.48(9) . . ?
C4 C3 Ti1 73.66(5) . . ?
C2 C3 Ti1 74.34(4) . . ?
C8 C3 Ti1 125.10(6) . . ?
C5 C4 C3 107.84(7) . . ?
C5 C4 C9 124.42(9) . . ?
C3 C4 C9 126.55(9) . . ?
C5 C4 Ti1 74.79(4) . . ?
C3 C4 Ti1 71.49(5) . . ?
C9 C4 Ti1 129.20(6) . . ?
C1 C5 C4 108.17(7) . . ?
C1 C5 C10 127.04(8) . . ?
C4 C5 C10 124.41(8) . . ?
C1 C5 Ti1 74.56(4) . . ?
C4 C5 Ti1 71.02(4) . . ?
C10 C5 Ti1 125.64(6) . . ?
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 . . ?
C12 C11 C15 106.84(7) . . ?
C12 C11 C16 125.73(7) . . ?
C15 C11 C16 127.39(7) . . ?
C12 C11 Ti1 72.76(4) . . ?
C15 C11 Ti1 71.50(4) . . ?
C16 C11 Ti1 119.10(5) . . ?
C13 C12 C11 108.75(7) . . ?
C13 C12 Ti1 71.52(5) . . ?
C11 C12 Ti1 73.02(4) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
Ti1 C12 H12 121.5 . . ?
C12 C13 C14 108.05(7) . . ?
C12 C13 Ti1 74.21(4) . . ?
C14 C13 Ti1 72.38(5) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Ti1 C13 H13 119.3 . . ?
C13 C14 C15 107.69(7) . . ?
C13 C14 Ti1 73.01(5) . . ?
C15 C14 Ti1 73.13(4) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
Ti1 C14 H14 119.6 . . ?
C14 C15 C11 108.67(7) . . ?
C14 C15 Ti1 72.14(4) . . ?
C11 C15 Ti1 74.08(4) . . ?
C14 C15 H15 125.7 . . ?
C11 C15 H15 125.7 . . ?
Ti1 C15 H15 119.9 . . ?
C11 C16 C17 114.50(6) . . ?
C11 C16 C21 112.13(6) . . ?
C17 C16 C21 108.62(6) . . ?
C11 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
C21 C16 H16 107.1 . . ?
C22 C17 C16 111.04(6) . . ?
C22 C17 C18 108.93(7) . . ?
C16 C17 C18 108.31(7) . . ?
C22 C17 H17 109.5 . . ?
C16 C17 H17 109.5 . . ?
C18 C17 H17 109.5 . . ?
C19 C18 C17 110.08(7) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C23 109.45(8) . . ?
C18 C19 C20 109.51(8) . . ?
C23 C19 C20 108.65(8) . . ?
C18 C19 H19 109.7 . . ?
C23 C19 H19 109.7 . . ?
C20 C19 H19 109.7 . . ?
C21 C20 C19 109.71(7) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C24 109.82(7) . . ?
C20 C21 C16 108.98(7) . . ?
C24 C21 C16 109.91(6) . . ?
C20 C21 H21 109.4 . . ?
C24 C21 H21 109.4 . . ?
C16 C21 H21 109.4 . . ?
C25 C22 C17 109.57(7) . . ?
C25 C22 H22A 109.8 . . ?
C17 C22 H22A 109.8 . . ?
C25 C22 H22B 109.8 . . ?
C17 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C25 C23 C19 109.76(7) . . ?
C25 C23 H23A 109.7 . . ?
C19 C23 H23A 109.7 . . ?
C25 C23 H23B 109.7 . . ?
C19 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C21 C24 C25 109.77(7) . . ?
C21 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C21 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C22 C25 C23 110.12(7) . . ?
C22 C25 C24 108.52(6) . . ?
C23 C25 C24 109.65(7) . . ?
C22 C25 H25 109.5 . . ?
C23 C25 H25 109.5 . . ?
C24 C25 H25 109.5 . . ?
C27 C26 Si1 137.51(6) . . ?
C27 C26 Ti1 71.46(5) . . ?
Si1 C26 Ti1 150.85(5) . . ?
C26 C27 Si2 139.88(6) . . ?
C26 C27 Ti1 72.36(5) . . ?
Si2 C27 Ti1 146.68(4) . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.49(9) . . . . ?
C6 C1 C2 C3 176.71(7) . . . . ?
Ti1 C1 C2 C3 -64.03(5) . . . . ?
C5 C1 C2 C7 -172.93(8) . . . . ?
C6 C1 C2 C7 5.27(13) . . . . ?
Ti1 C1 C2 C7 124.53(9) . . . . ?
C5 C1 C2 Ti1 62.54(5) . . . . ?
C6 C1 C2 Ti1 -119.26(8) . . . . ?
C1 C2 C3 C4 0.55(9) . . . . ?
C7 C2 C3 C4 172.02(8) . . . . ?
Ti1 C2 C3 C4 -66.66(6) . . . . ?
C1 C2 C3 C8 -170.55(8) . . . . ?
C7 C2 C3 C8 0.93(14) . . . . ?
Ti1 C2 C3 C8 122.24(9) . . . . ?
C1 C2 C3 Ti1 67.21(5) . . . . ?
C7 C2 C3 Ti1 -121.32(8) . . . . ?
C2 C3 C4 C5 0.60(9) . . . . ?
C8 C3 C4 C5 171.62(8) . . . . ?
Ti1 C3 C4 C5 -66.52(6) . . . . ?
C2 C3 C4 C9 -167.33(8) . . . . ?
C8 C3 C4 C9 3.69(14) . . . . ?
Ti1 C3 C4 C9 125.55(9) . . . . ?
C2 C3 C4 Ti1 67.11(6) . . . . ?
C8 C3 C4 Ti1 -121.86(9) . . . . ?
C2 C1 C5 C4 1.87(9) . . . . ?
C6 C1 C5 C4 -176.31(7) . . . . ?
Ti1 C1 C5 C4 63.53(5) . . . . ?
C2 C1 C5 C10 175.04(8) . . . . ?
C6 C1 C5 C10 -3.14(13) . . . . ?
Ti1 C1 C5 C10 -123.30(8) . . . . ?
C2 C1 C5 Ti1 -61.66(5) . . . . ?
C6 C1 C5 Ti1 120.16(8) . . . . ?
C3 C4 C5 C1 -1.52(9) . . . . ?
C9 C4 C5 C1 166.73(8) . . . . ?
Ti1 C4 C5 C1 -65.85(5) . . . . ?
C3 C4 C5 C10 -174.92(7) . . . . ?
C9 C4 C5 C10 -6.67(13) . . . . ?
Ti1 C4 C5 C10 120.76(8) . . . . ?
C3 C4 C5 Ti1 64.33(6) . . . . ?
C9 C4 C5 Ti1 -127.42(8) . . . . ?
C15 C11 C12 C13 0.81(9) . . . . ?
C16 C11 C12 C13 -176.86(7) . . . . ?
Ti1 C11 C12 C13 -63.02(6) . . . . ?
C15 C11 C12 Ti1 63.83(5) . . . . ?
C16 C11 C12 Ti1 -113.83(7) . . . . ?
C11 C12 C13 C14 -0.98(9) . . . . ?
Ti1 C12 C13 C14 -64.97(6) . . . . ?
C11 C12 C13 Ti1 63.99(5) . . . . ?
C12 C13 C14 C15 0.77(9) . . . . ?
Ti1 C13 C14 C15 -65.42(5) . . . . ?
C12 C13 C14 Ti1 66.18(6) . . . . ?
C13 C14 C15 C11 -0.27(9) . . . . ?
Ti1 C14 C15 C11 -65.60(5) . . . . ?
C13 C14 C15 Ti1 65.34(6) . . . . ?
C12 C11 C15 C14 -0.33(8) . . . . ?
C16 C11 C15 C14 177.28(7) . . . . ?
Ti1 C11 C15 C14 64.35(5) . . . . ?
C12 C11 C15 Ti1 -64.68(5) . . . . ?
C16 C11 C15 Ti1 112.94(7) . . . . ?
C12 C11 C16 C17 -169.15(7) . . . . ?
C15 C11 C16 C17 13.66(10) . . . . ?
Ti1 C11 C16 C17 101.84(6) . . . . ?
C12 C11 C16 C21 -44.82(10) . . . . ?
C15 C11 C16 C21 138.00(8) . . . . ?
Ti1 C11 C16 C21 -133.82(5) . . . . ?
C11 C16 C17 C22 68.49(8) . . . . ?
C21 C16 C17 C22 -57.69(8) . . . . ?
C11 C16 C17 C18 -171.94(6) . . . . ?
C21 C16 C17 C18 61.88(8) . . . . ?
C22 C17 C18 C19 59.99(10) . . . . ?
C16 C17 C18 C19 -60.90(9) . . . . ?
C17 C18 C19 C23 -59.69(10) . . . . ?
C17 C18 C19 C20 59.32(10) . . . . ?
C18 C19 C20 C21 -58.97(9) . . . . ?
C23 C19 C20 C21 60.54(10) . . . . ?
C19 C20 C21 C24 -59.92(10) . . . . ?
C19 C20 C21 C16 60.53(9) . . . . ?
C11 C16 C21 C20 170.27(7) . . . . ?
C17 C16 C21 C20 -62.18(8) . . . . ?
C11 C16 C21 C24 -69.34(8) . . . . ?
C17 C16 C21 C24 58.21(9) . . . . ?
C16 C17 C22 C25 59.53(9) . . . . ?
C18 C17 C22 C25 -59.67(9) . . . . ?
C18 C19 C23 C25 58.89(10) . . . . ?
C20 C19 C23 C25 -60.65(10) . . . . ?
C20 C21 C24 C25 58.75(9) . . . . ?
C16 C21 C24 C25 -61.14(9) . . . . ?
C17 C22 C25 C23 59.79(9) . . . . ?
C17 C22 C25 C24 -60.24(8) . . . . ?
C19 C23 C25 C22 -59.29(10) . . . . ?
C19 C23 C25 C24 60.05(9) . . . . ?
C21 C24 C25 C22 61.58(9) . . . . ?
C21 C24 C25 C23 -58.73(8) . . . . ?
C28 Si1 C26 C27 -158.58(9) . . . . ?
C30 Si1 C26 C27 -37.84(10) . . . . ?
C29 Si1 C26 C27 82.79(9) . . . . ?
C28 Si1 C26 Ti1 29.29(10) . . . . ?
C30 Si1 C26 Ti1 150.02(8) . . . . ?
C29 Si1 C26 Ti1 -89.35(9) . . . . ?
Si1 C26 C27 Si2 -6.44(15) . . . . ?
Ti1 C26 C27 Si2 169.52(9) . . . . ?
Si1 C26 C27 Ti1 -175.97(8) . . . . ?
C31 Si2 C27 C26 -159.50(9) . . . . ?
C32 Si2 C27 C26 79.01(10) . . . . ?
C33 Si2 C27 C26 -41.04(10) . . . . ?
C31 Si2 C27 Ti1 2.11(9) . . . . ?
C32 Si2 C27 Ti1 -119.38(8) . . . . ?
C33 Si2 C27 Ti1 120.58(8) . . . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.043

