# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2168092'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H30 O3 Ti'
_chemical_formula_sum            'C21 H30 O3 Ti'
_chemical_formula_weight         378.35

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.3452(8)
_cell_length_b                   14.1062(8)
_cell_length_c                   10.0517(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.620(2)
_cell_angle_gamma                90
_cell_volume                     1886.09(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.4935
_cell_measurement_theta_max      27.4942

_exptl_crystal_description       fragment
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.462
_exptl_crystal_size_min          0.355
_exptl_absorpt_coefficient_mu    0.470
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33831
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4310
_reflns_number_gt                3811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0445P)²+0.7975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4310
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.27323(2) 0.04866(2) 0.21686(2) 0.01728(9) Uani 1 1 d . . . . .
C1 C 0.38200(11) 0.10023(10) 0.40525(15) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.44540(10) 0.07113(10) 0.30646(15) 0.0219(3) Uani 1 1 d . . . . .
C3 C 0.43160(10) -0.02739(10) 0.28696(15) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.36209(11) -0.05950(10) 0.37693(15) 0.0235(3) Uani 1 1 d . . . . .
C5 C 0.33017(11) 0.01987(11) 0.44931(15) 0.0239(3) Uani 1 1 d . . . . .
C6 C 0.51408(11) 0.13307(11) 0.23434(16) 0.0285(3) Uani 1 1 d . . . . .
H6A H 0.490619 0.198847 0.236437 0.043 Uiso 1 1 calc R U . . .
H6B H 0.514293 0.111985 0.141464 0.043 Uiso 1 1 calc R U . . .
H6C H 0.582352 0.128981 0.277843 0.043 Uiso 1 1 calc R U . . .
C7 C 0.48490(12) -0.08789(11) 0.19248(17) 0.0300(3) Uani 1 1 d . . . . .
H7A H 0.505549 -0.048696 0.118966 0.045 Uiso 1 1 calc R U . . .
H7B H 0.439592 -0.138044 0.156717 0.045 Uiso 1 1 calc R U . . .
H7C H 0.544420 -0.116489 0.239960 0.045 Uiso 1 1 calc R U . . .
C8 C 0.34732(13) -0.16160(11) 0.41095(18) 0.0315(3) Uani 1 1 d . . . . .
H8A H 0.402612 -0.182639 0.474140 0.047 Uiso 1 1 calc R U . . .
H8B H 0.346291 -0.199932 0.329539 0.047 Uiso 1 1 calc R U . . .
H8C H 0.283403 -0.169073 0.451446 0.047 Uiso 1 1 calc R U . . .
C9 C 0.26742(13) 0.01917(13) 0.56665(16) 0.0343(4) Uani 1 1 d . . . . .
H9A H 0.243214 -0.045321 0.581011 0.051 Uiso 1 1 calc R U . . .
H9B H 0.209880 0.061799 0.549105 0.051 Uiso 1 1 calc R U . . .
H9C H 0.308175 0.040589 0.646459 0.051 Uiso 1 1 calc R U . . .
C10 C 0.36203(12) 0.20098(11) 0.44161(16) 0.0278(3) Uani 1 1 d . . . . .
H10A H 0.425845 0.237080 0.449888 0.033 Uiso 1 1 calc R U . . .
H10B H 0.332097 0.203357 0.528522 0.033 Uiso 1 1 calc R U . . .
C11 C 0.28982(11) 0.24495(10) 0.33311(15) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.24390(8) 0.18502(7) 0.25141(11) 0.0280(2) Uani 1 1 d . . . . .
O2 O 0.27601(8) 0.33057(8) 0.32616(12) 0.0297(2) Uani 1 1 d . . . . .
C12 C 0.11309(10) 0.06738(11) 0.08999(16) 0.0243(3) Uani 1 1 d . . . . .
C13 C 0.09219(11) 0.05088(11) 0.22446(16) 0.0251(3) Uani 1 1 d . . . . .
C14 C 0.12117(11) -0.04245(11) 0.25886(16) 0.0261(3) Uani 1 1 d . . . . .
C15 C 0.16484(11) -0.08272(11) 0.14738(16) 0.0257(3) Uani 1 1 d . . . . .
C16 C 0.15623(11) -0.01570(11) 0.04197(15) 0.0255(3) Uani 1 1 d . . . . .
C17 C 0.08731(12) 0.15623(12) 0.01280(18) 0.0337(4) Uani 1 1 d . . . . .
H17A H 0.115598 0.152987 -0.074085 0.050 Uiso 1 1 calc R U . . .
H17B H 0.115414 0.211104 0.062629 0.050 Uiso 1 1 calc R U . . .
H17C H 0.014077 0.162671 -0.000597 0.050 Uiso 1 1 calc R U . . .
C18 C 0.04201(13) 0.12024(14) 0.31160(19) 0.0376(4) Uani 1 1 d . . . . .
H18A H -0.027946 0.101047 0.318629 0.056 Uiso 1 1 calc R U . . .
H18B H 0.043601 0.183711 0.272190 0.056 Uiso 1 1 calc R U . . .
H18C H 0.077706 0.121097 0.400696 0.056 Uiso 1 1 calc R U . . .
C19 C 0.08721(14) -0.09458(14) 0.37706(19) 0.0404(4) Uani 1 1 d . . . . .
H19A H 0.086221 -0.051036 0.452914 0.061 Uiso 1 1 calc R U . . .
H19B H 0.133691 -0.146865 0.400404 0.061 Uiso 1 1 calc R U . . .
H19C H 0.019518 -0.119925 0.355173 0.061 Uiso 1 1 calc R U . . .
C20 C 0.19432(14) -0.18472(12) 0.1302(2) 0.0405(4) Uani 1 1 d . . . . .
H20A H 0.150331 -0.213457 0.058447 0.061 Uiso 1 1 calc R U . . .
H20B H 0.187598 -0.219214 0.213596 0.061 Uiso 1 1 calc R U . . .
H20C H 0.264239 -0.187891 0.107210 0.061 Uiso 1 1 calc R U . . .
C21 C 0.18385(14) -0.03576(14) -0.09669(18) 0.0381(4) Uani 1 1 d . . . . .
H21A H 0.172561 0.021136 -0.151802 0.057 Uiso 1 1 calc R U . . .
H21B H 0.142178 -0.087708 -0.135064 0.057 Uiso 1 1 calc R U . . .
H21C H 0.254886 -0.053850 -0.093956 0.057 Uiso 1 1 calc R U . . .
O3 O 0.34279(8) 0.06936(8) 0.06680(11) 0.0251(2) Uani 1 1 d . . . . .
H3 H 0.3151(16) 0.0878(15) -0.002(2) 0.038 Uiso 1 1 d . 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 O3 1.8569(11) . ?
Ti1 O1 1.9990(11) . ?
Ti1 C1 2.4040(14) . ?
Ti1 C12 2.4133(14) . ?
Ti1 C15 2.4190(14) . ?
Ti1 C2 2.4202(14) . ?
Ti1 C13 2.4235(14) . ?
Ti1 C3 2.4237(14) . ?
Ti1 C16 2.4312(14) . ?
Ti1 C5 2.4322(15) . ?
Ti1 C4 2.4526(14) . ?
Ti1 C14 2.4669(15) . ?
C1 C2 1.416(2) . ?
C1 C5 1.417(2) . ?
C1 C10 1.497(2) . ?
C2 C3 1.414(2) . ?
C2 C6 1.495(2) . ?
C3 C4 1.421(2) . ?
C3 C7 1.498(2) . ?
C4 C5 1.419(2) . ?
C4 C8 1.497(2) . ?
C5 C9 1.500(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.528(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O2 1.2230(18) . ?
C11 O1 1.2976(18) . ?
C12 C16 1.408(2) . ?
C12 C13 1.421(2) . ?
C12 C17 1.499(2) . ?
C13 C14 1.407(2) . ?
C13 C18 1.506(2) . ?
C14 C15 1.422(2) . ?
C14 C19 1.498(2) . ?
C15 C16 1.418(2) . ?
C15 C20 1.505(2) . ?
C16 C21 1.497(2) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O3 H3 0.80(2) . ?

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
O3 Ti1 O1 96.17(5) . . ?
O3 Ti1 C1 106.42(5) . . ?
O1 Ti1 C1 71.71(5) . . ?
O3 Ti1 C12 91.88(5) . . ?
O1 Ti1 C12 78.99(5) . . ?
C1 Ti1 C12 146.71(5) . . ?
O3 Ti1 C15 102.26(5) . . ?
O1 Ti1 C15 131.80(5) . . ?
C1 Ti1 C15 140.20(5) . . ?
C12 Ti1 C15 56.48(5) . . ?
O3 Ti1 C2 76.11(5) . . ?
O1 Ti1 C2 90.15(5) . . ?
C1 Ti1 C2 34.14(5) . . ?
C12 Ti1 C2 162.95(5) . . ?
C15 Ti1 C2 137.35(5) . . ?
O3 Ti1 C13 126.05(5) . . ?
O1 Ti1 C13 76.84(5) . . ?
C1 Ti1 C13 120.76(5) . . ?
C12 Ti1 C13 34.17(5) . . ?
C15 Ti1 C13 56.26(5) . . ?
C2 Ti1 C13 154.89(5) . . ?
O3 Ti1 C3 79.89(5) . . ?
O1 Ti1 C3 123.63(5) . . ?
C1 Ti1 C3 56.49(5) . . ?
C12 Ti1 C3 156.41(5) . . ?
C15 Ti1 C3 103.41(5) . . ?
C2 Ti1 C3 33.93(5) . . ?
C13 Ti1 C3 147.64(5) . . ?
O3 Ti1 C16 78.77(5) . . ?
O1 Ti1 C16 111.20(5) . . ?
C1 Ti1 C16 173.97(5) . . ?
C12 Ti1 C16 33.79(5) . . ?
C15 Ti1 C16 33.99(5) . . ?
C2 Ti1 C16 148.56(5) . . ?
C13 Ti1 C16 56.21(5) . . ?
C3 Ti1 C16 122.63(5) . . ?
O3 Ti1 C5 131.97(5) . . ?
O1 Ti1 C5 92.53(5) . . ?
C1 Ti1 C5 34.08(5) . . ?
C12 Ti1 C5 136.12(5) . . ?
C15 Ti1 C5 106.42(5) . . ?
C2 Ti1 C5 56.67(5) . . ?
C13 Ti1 C5 101.95(5) . . ?
C3 Ti1 C5 56.58(5) . . ?
C16 Ti1 C5 139.91(5) . . ?
O3 Ti1 C4 112.57(5) . . ?
O1 Ti1 C4 125.15(5) . . ?
C1 Ti1 C4 56.09(5) . . ?
C12 Ti1 C4 140.86(5) . . ?
C15 Ti1 C4 87.66(5) . . ?
C2 Ti1 C4 56.15(5) . . ?
C13 Ti1 C4 114.70(5) . . ?
C3 Ti1 C4 33.87(5) . . ?
C16 Ti1 C4 119.37(5) . . ?
C5 Ti1 C4 33.78(5) . . ?
O3 Ti1 C14 133.86(5) . . ?
O1 Ti1 C14 107.24(5) . . ?
C1 Ti1 C14 118.40(5) . . ?
C12 Ti1 C14 56.07(5) . . ?
C15 Ti1 C14 33.83(5) . . ?
C2 Ti1 C14 140.71(5) . . ?
C13 Ti1 C14 33.44(5) . . ?
C3 Ti1 C14 115.45(5) . . ?
C16 Ti1 C14 55.94(5) . . ?
C5 Ti1 C14 86.92(5) . . ?
C4 Ti1 C14 85.68(5) . . ?
C2 C1 C5 108.75(13) . . ?
C2 C1 C10 125.07(14) . . ?
C5 C1 C10 125.60(14) . . ?
C2 C1 Ti1 73.56(8) . . ?
C5 C1 Ti1 74.05(8) . . ?
C10 C1 Ti1 111.81(9) . . ?
C3 C2 C1 107.68(13) . . ?
C3 C2 C6 125.83(14) . . ?
C1 C2 C6 126.49(14) . . ?
C3 C2 Ti1 73.17(8) . . ?
C1 C2 Ti1 72.30(8) . . ?
C6 C2 Ti1 119.78(10) . . ?
C2 C3 C4 108.03(13) . . ?
C2 C3 C7 125.78(14) . . ?
C4 C3 C7 126.12(14) . . ?
C2 C3 Ti1 72.90(8) . . ?
C4 C3 Ti1 74.18(8) . . ?
C7 C3 Ti1 121.01(10) . . ?
C5 C4 C3 108.25(13) . . ?
C5 C4 C8 126.26(14) . . ?
C3 C4 C8 123.83(14) . . ?
C5 C4 Ti1 72.32(8) . . ?
C3 C4 Ti1 71.95(8) . . ?
C8 C4 Ti1 133.06(10) . . ?
C1 C5 C4 107.25(13) . . ?
C1 C5 C9 124.63(14) . . ?
C4 C5 C9 127.40(14) . . ?
C1 C5 Ti1 71.87(8) . . ?
C4 C5 Ti1 73.90(8) . . ?
C9 C5 Ti1 127.25(10) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 C11 109.01(12) . . ?
C1 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
C1 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O2 C11 O1 123.09(14) . . ?
O2 C11 C10 121.69(13) . . ?
O1 C11 C10 115.21(13) . . ?
C11 O1 Ti1 130.37(9) . . ?
C16 C12 C13 107.86(14) . . ?
C16 C12 C17 126.97(15) . . ?
C13 C12 C17 125.07(15) . . ?
C16 C12 Ti1 73.80(8) . . ?
C13 C12 Ti1 73.31(8) . . ?
C17 C12 Ti1 121.43(10) . . ?
C14 C13 C12 108.41(14) . . ?
C14 C13 C18 126.24(15) . . ?
C12 C13 C18 125.27(15) . . ?
C14 C13 Ti1 74.97(8) . . ?
C12 C13 Ti1 72.52(8) . . ?
C18 C13 Ti1 121.20(10) . . ?
C13 C14 C15 107.58(14) . . ?
C13 C14 C19 124.01(16) . . ?
C15 C14 C19 126.73(15) . . ?
C13 C14 Ti1 71.59(8) . . ?
C15 C14 Ti1 71.24(8) . . ?
C19 C14 Ti1 134.18(11) . . ?
C16 C15 C14 107.98(14) . . ?
C16 C15 C20 123.89(15) . . ?
C14 C15 C20 126.86(16) . . ?
C16 C15 Ti1 73.47(8) . . ?
C14 C15 Ti1 74.93(8) . . ?
C20 C15 Ti1 127.57(11) . . ?
C12 C16 C15 108.03(14) . . ?
C12 C16 C21 127.92(16) . . ?
C15 C16 C21 123.95(15) . . ?
C12 C16 Ti1 72.41(8) . . ?
C15 C16 Ti1 72.53(8) . . ?
C21 C16 Ti1 123.49(10) . . ?
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 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Ti1 O3 H3 121.7(15) . . ?

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 1.13(16) . . . . ?
C10 C1 C2 C3 -170.56(13) . . . . ?
Ti1 C1 C2 C3 -65.12(10) . . . . ?
C5 C1 C2 C6 -179.39(13) . . . . ?
C10 C1 C2 C6 8.9(2) . . . . ?
Ti1 C1 C2 C6 114.36(14) . . . . ?
C5 C1 C2 Ti1 66.25(10) . . . . ?
C10 C1 C2 Ti1 -105.44(13) . . . . ?
C1 C2 C3 C4 -1.86(15) . . . . ?
C6 C2 C3 C4 178.65(13) . . . . ?
Ti1 C2 C3 C4 -66.41(10) . . . . ?
C1 C2 C3 C7 -179.18(14) . . . . ?
C6 C2 C3 C7 1.3(2) . . . . ?
Ti1 C2 C3 C7 116.27(14) . . . . ?
C1 C2 C3 Ti1 64.55(9) . . . . ?
C6 C2 C3 Ti1 -114.94(14) . . . . ?
C2 C3 C4 C5 1.90(16) . . . . ?
C7 C3 C4 C5 179.21(14) . . . . ?
Ti1 C3 C4 C5 -63.66(10) . . . . ?
C2 C3 C4 C8 -164.19(14) . . . . ?
C7 C3 C4 C8 13.1(2) . . . . ?
Ti1 C3 C4 C8 130.25(14) . . . . ?
C2 C3 C4 Ti1 65.56(10) . . . . ?
C7 C3 C4 Ti1 -117.13(15) . . . . ?
C2 C1 C5 C4 0.04(16) . . . . ?
C10 C1 C5 C4 171.68(13) . . . . ?
Ti1 C1 C5 C4 65.97(10) . . . . ?
C2 C1 C5 C9 170.85(14) . . . . ?
C10 C1 C5 C9 -17.5(2) . . . . ?
Ti1 C1 C5 C9 -123.22(14) . . . . ?
C2 C1 C5 Ti1 -65.93(10) . . . . ?
C10 C1 C5 Ti1 105.71(14) . . . . ?
C3 C4 C5 C1 -1.20(16) . . . . ?
C8 C4 C5 C1 164.47(14) . . . . ?
Ti1 C4 C5 C1 -64.61(10) . . . . ?
C3 C4 C5 C9 -171.68(14) . . . . ?
C8 C4 C5 C9 -6.0(2) . . . . ?
Ti1 C4 C5 C9 124.91(15) . . . . ?
C3 C4 C5 Ti1 63.42(10) . . . . ?
C8 C4 C5 Ti1 -130.92(15) . . . . ?
C2 C1 C10 C11 75.64(18) . . . . ?
C5 C1 C10 C11 -94.67(17) . . . . ?
Ti1 C1 C10 C11 -9.11(15) . . . . ?
C1 C10 C11 O2 -166.34(14) . . . . ?
C1 C10 C11 O1 14.63(19) . . . . ?
O2 C11 O1 Ti1 165.35(11) . . . . ?
C10 C11 O1 Ti1 -15.6(2) . . . . ?
C16 C12 C13 C14 -0.71(16) . . . . ?
C17 C12 C13 C14 175.99(14) . . . . ?
Ti1 C12 C13 C14 -66.97(10) . . . . ?
C16 C12 C13 C18 -177.49(14) . . . . ?
C17 C12 C13 C18 -0.8(2) . . . . ?
Ti1 C12 C13 C18 116.26(15) . . . . ?
C16 C12 C13 Ti1 66.26(10) . . . . ?
C17 C12 C13 Ti1 -117.04(14) . . . . ?
C12 C13 C14 C15 2.80(16) . . . . ?
C18 C13 C14 C15 179.54(14) . . . . ?
Ti1 C13 C14 C15 -62.55(10) . . . . ?
C12 C13 C14 C19 -163.24(14) . . . . ?
C18 C13 C14 C19 13.5(2) . . . . ?
Ti1 C13 C14 C19 131.41(15) . . . . ?
C12 C13 C14 Ti1 65.35(10) . . . . ?
C18 C13 C14 Ti1 -117.92(15) . . . . ?
C13 C14 C15 C16 -3.83(16) . . . . ?
C19 C14 C15 C16 161.72(15) . . . . ?
Ti1 C14 C15 C16 -66.60(10) . . . . ?
C13 C14 C15 C20 -171.26(14) . . . . ?
C19 C14 C15 C20 -5.7(3) . . . . ?
Ti1 C14 C15 C20 125.97(15) . . . . ?
C13 C14 C15 Ti1 62.77(10) . . . . ?
C19 C14 C15 Ti1 -131.67(16) . . . . ?
C13 C12 C16 C15 -1.67(16) . . . . ?
C17 C12 C16 C15 -178.29(14) . . . . ?
Ti1 C12 C16 C15 64.25(10) . . . . ?
C13 C12 C16 C21 174.94(14) . . . . ?
C17 C12 C16 C21 -1.7(2) . . . . ?
Ti1 C12 C16 C21 -119.13(15) . . . . ?
C13 C12 C16 Ti1 -65.93(10) . . . . ?
C17 C12 C16 Ti1 117.45(15) . . . . ?
C14 C15 C16 C12 3.41(16) . . . . ?
C20 C15 C16 C12 171.30(14) . . . . ?
Ti1 C15 C16 C12 -64.17(10) . . . . ?
C14 C15 C16 C21 -173.37(14) . . . . ?
C20 C15 C16 C21 -5.5(2) . . . . ?
Ti1 C15 C16 C21 119.05(14) . . . . ?
C14 C15 C16 Ti1 67.58(10) . . . . ?
C20 C15 C16 Ti1 -124.53(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O2 0.80(2) 2.11(2) 2.8792(16) 162(2) 4_565 yes

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.052



_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_12
_database_code_depnum_ccdc_archive 'CCDC 2168094'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H62 O2 Ti2'
_chemical_formula_sum            'C41 H62 O2 Ti2'
_chemical_formula_weight         682.70

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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6607(6)
_cell_length_b                   12.4810(10)
_cell_length_c                   18.5972(15)
_cell_angle_alpha                79.171(3)
_cell_angle_beta                 82.108(3)
_cell_angle_gamma                71.927(3)
_cell_volume                     1870.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.5807
_cell_measurement_theta_max      27.5426

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.979
_exptl_crystal_size_mid          0.491
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    0.459
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8587
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8587
_reflns_number_gt                7886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+2.4851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8587
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.20537(5) 0.29302(4) 0.35188(2) 0.01754(10) Uani 1 1 d . . . . .
C1 C -0.0460(3) 0.3878(2) 0.29645(16) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.0115(3) 0.2778(2) 0.27685(15) 0.0253(5) Uani 1 1 d . . . . .
C3 C 0.0039(3) 0.1979(2) 0.34191(15) 0.0222(5) Uani 1 1 d . . . . .
C4 C -0.0516(3) 0.2593(2) 0.40125(15) 0.0239(5) Uani 1 1 d . . . . .
C5 C -0.0798(3) 0.3772(2) 0.37320(16) 0.0260(5) Uani 1 1 d . . . . .
C6 C -0.0729(5) 0.4984(3) 0.2442(2) 0.0474(9) Uani 1 1 d . . . . .
H6A H -0.187457 0.543536 0.250070 0.071 Uiso 1 1 calc R U . . .
H6B H -0.045285 0.482513 0.193641 0.071 Uiso 1 1 calc R U . . .
H6C H -0.003383 0.541277 0.254919 0.071 Uiso 1 1 calc R U . . .
C7 C 0.0520(4) 0.2480(3) 0.20047(17) 0.0433(8) Uani 1 1 d . . . . .
H7A H -0.047984 0.250799 0.180145 0.065 Uiso 1 1 calc R U . . .
H7B H 0.128040 0.170908 0.202177 0.065 Uiso 1 1 calc R U . . .
H7C H 0.102513 0.302673 0.169296 0.065 Uiso 1 1 calc R U . . .
C8 C 0.0175(4) 0.0751(2) 0.3419(2) 0.0372(7) Uani 1 1 d . . . . .
H8A H 0.016427 0.035276 0.392631 0.056 Uiso 1 1 calc R U . . .
H8B H 0.119720 0.039293 0.314429 0.056 Uiso 1 1 calc R U . . .
H8C H -0.074683 0.070377 0.318719 0.056 Uiso 1 1 calc R U . . .
C9 C -0.1010(4) 0.2137(3) 0.47902(17) 0.0384(7) Uani 1 1 d . . . . .
H9A H -0.212509 0.208718 0.482113 0.058 Uiso 1 1 calc R U . . .
H9B H -0.095999 0.264998 0.512001 0.058 Uiso 1 1 calc R U . . .
H9C H -0.026595 0.137667 0.493510 0.058 Uiso 1 1 calc R U . . .
C10 C -0.1399(4) 0.4755(3) 0.4157(2) 0.0472(9) Uani 1 1 d . . . . .
H10A H -0.086192 0.534007 0.394141 0.071 Uiso 1 1 calc R U . . .
H10B H -0.114682 0.448585 0.466975 0.071 Uiso 1 1 calc R U . . .
H10C H -0.258102 0.508025 0.413801 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4963(3) 0.2270(2) 0.35207(15) 0.0268(6) Uani 1 1 d . . . . .
C12 C 0.4401(3) 0.1320(2) 0.35154(15) 0.0277(6) Uani 1 1 d . . . . .
C13 C 0.3500(3) 0.1130(2) 0.42004(15) 0.0262(5) Uani 1 1 d . . . . .
C14 C 0.3418(3) 0.2001(2) 0.46053(14) 0.0245(5) Uani 1 1 d . . . . .
C15 C 0.4361(3) 0.2687(2) 0.41924(14) 0.0255(5) Uani 1 1 d . . . . .
C16 C 0.6044(4) 0.2706(3) 0.29099(17) 0.0368(7) Uani 1 1 d . . . . .
H16A H 0.538005 0.319354 0.251909 0.055 Uiso 1 1 calc R U . . .
H16B H 0.684554 0.206031 0.271241 0.055 Uiso 1 1 calc R U . . .
H16C H 0.661123 0.314887 0.309935 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4888(4) 0.0561(3) 0.29331(19) 0.0422(8) Uani 1 1 d . . . . .
H17A H 0.597202 0.002478 0.300968 0.063 Uiso 1 1 calc R U . . .
H17B H 0.491247 0.102785 0.244757 0.063 Uiso 1 1 calc R U . . .
H17C H 0.409664 0.013456 0.296249 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3043(4) 0.0058(2) 0.45199(19) 0.0374(7) Uani 1 1 d . . . . .
H18A H 0.308026 -0.037406 0.412560 0.056 Uiso 1 1 calc R U . . .
H18B H 0.193828 0.025816 0.476519 0.056 Uiso 1 1 calc R U . . .
H18C H 0.381267 -0.040913 0.487716 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2718(4) 0.2064(3) 0.53890(15) 0.0336(6) Uani 1 1 d . . . . .
H19A H 0.360718 0.183998 0.571121 0.050 Uiso 1 1 calc R U . . .
H19B H 0.203941 0.154766 0.553387 0.050 Uiso 1 1 calc R U . . .
H19C H 0.205166 0.284713 0.543185 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4695(4) 0.3644(3) 0.44685(17) 0.0343(6) Uani 1 1 d . . . . .
H20A H 0.558147 0.386863 0.415275 0.051 Uiso 1 1 calc R U . . .
H20B H 0.501133 0.338982 0.497289 0.051 Uiso 1 1 calc R U . . .
H20C H 0.371048 0.429796 0.445979 0.051 Uiso 1 1 calc R U . . .
Ti2 Ti 0.32267(5) 0.70234(4) 0.16190(2) 0.01990(11) Uani 1 1 d . . . . .
C21 C 0.3460(4) 0.5639(3) 0.08382(16) 0.0340(7) Uani 1 1 d . . . . .
C22 C 0.4980(4) 0.5819(3) 0.07924(15) 0.0300(6) Uani 1 1 d . . . . .
C23 C 0.4851(4) 0.6939(3) 0.04517(15) 0.0289(6) Uani 1 1 d . . . . .
C24 C 0.3227(4) 0.7486(3) 0.02924(15) 0.0345(7) Uani 1 1 d . . . . .
C25 C 0.2340(4) 0.6672(3) 0.05574(16) 0.0403(8) Uani 1 1 d . . . . .
C26 C 0.3139(5) 0.4510(3) 0.1121(2) 0.0474(9) Uani 1 1 d . . . . .
H26A H 0.407118 0.389297 0.096738 0.071 Uiso 1 1 calc R U . . .
H26B H 0.215698 0.449364 0.092201 0.071 Uiso 1 1 calc R U . . .
H26C H 0.297845 0.440718 0.165903 0.071 Uiso 1 1 calc R U . . .
C27 C 0.6535(4) 0.4926(3) 0.10275(18) 0.0410(7) Uani 1 1 d . . . . .
H27A H 0.638109 0.461778 0.154824 0.062 Uiso 1 1 calc R U . . .
H27B H 0.742634 0.527497 0.095331 0.062 Uiso 1 1 calc R U . . .
H27C H 0.680429 0.430898 0.073296 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6257(4) 0.7433(3) 0.0199(2) 0.0458(8) Uani 1 1 d . . . . .
H28A H 0.714510 0.705377 0.051741 0.069 Uiso 1 1 calc R U . . .
H28B H 0.589263 0.825235 0.022412 0.069 Uiso 1 1 calc R U . . .
H28C H 0.664489 0.731471 -0.030866 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2564(6) 0.8579(4) -0.0215(2) 0.0625(12) Uani 1 1 d . . . . .
H29A H 0.334828 0.902050 -0.030329 0.094 Uiso 1 1 calc R U . . .
H29B H 0.153117 0.902421 0.001016 0.094 Uiso 1 1 calc R U . . .
H29C H 0.237945 0.840396 -0.068265 0.094 Uiso 1 1 calc R U . . .
C30 C 0.0576(5) 0.6851(5) 0.0462(2) 0.0644(13) Uani 1 1 d . . . . .
H30A H 0.049589 0.654543 0.002450 0.097 Uiso 1 1 calc R U . . .
H30B H -0.000423 0.766815 0.040422 0.097 Uiso 1 1 calc R U . . .
H30C H 0.008580 0.645469 0.089554 0.097 Uiso 1 1 calc R U . . .
C31 C 0.3530(4) 0.7817(2) 0.26630(16) 0.0306(6) Uani 1 1 d . . . . .
C32 C 0.4331(4) 0.8311(3) 0.20403(18) 0.0335(6) Uani 1 1 d . . . . .
C33 C 0.3139(4) 0.8986(2) 0.15683(17) 0.0324(6) Uani 1 1 d . . . . .
C34 C 0.1601(3) 0.8860(2) 0.18792(15) 0.0252(5) Uani 1 1 d . . . . .
C35 C 0.1849(3) 0.8141(2) 0.25620(14) 0.0249(5) Uani 1 1 d . . . . .
C36 C 0.4381(5) 0.7149(3) 0.3327(2) 0.0452(8) Uani 1 1 d . . . . .
H36A H 0.358291 0.694211 0.371086 0.068 Uiso 1 1 calc R U . . .
H36B H 0.492545 0.761338 0.350953 0.068 Uiso 1 1 calc R U . . .
H36C H 0.519313 0.645436 0.319500 0.068 Uiso 1 1 calc R U . . .
C37 C 0.6117(4) 0.8254(3) 0.1949(3) 0.0522(10) Uani 1 1 d . . . . .
H37A H 0.631794 0.879944 0.152097 0.078 Uiso 1 1 calc R U . . .
H37B H 0.677877 0.748129 0.187759 0.078 Uiso 1 1 calc R U . . .
H37C H 0.640969 0.844321 0.239031 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3395(5) 0.9911(3) 0.0955(2) 0.0552(10) Uani 1 1 d . . . . .
H38A H 0.355001 1.053209 0.116289 0.083 Uiso 1 1 calc R U . . .
H38B H 0.243780 1.020479 0.067029 0.083 Uiso 1 1 calc R U . . .
H38C H 0.436184 0.959646 0.063319 0.083 Uiso 1 1 calc R U . . .
C39 C -0.0024(4) 0.9478(3) 0.15891(18) 0.0414(8) Uani 1 1 d . . . . .
H39A H -0.073451 0.898066 0.170806 0.062 Uiso 1 1 calc R U . . .
H39B H 0.012031 0.968901 0.105483 0.062 Uiso 1 1 calc R U . . .
H39C H -0.052202 1.016843 0.181493 0.062 Uiso 1 1 calc R U . . .
C40 C 0.0501(4) 0.7849(3) 0.30843(17) 0.0363(7) Uani 1 1 d . . . . .
H40A H 0.007175 0.733978 0.288042 0.054 Uiso 1 1 calc R U . . .
H40B H -0.037437 0.854885 0.315507 0.054 Uiso 1 1 calc R U . . .
H40C H 0.092546 0.746633 0.355770 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3144(4) 0.5150(3) 0.30151(16) 0.0330(6) Uani 1 1 d . . . . .
H41A H 0.429542 0.479113 0.312383 0.040 Uiso 1 1 calc R U . . .
H41B H 0.261411 0.567821 0.337263 0.040 Uiso 1 1 calc R U . . .
O1 O 0.2373(2) 0.43229(18) 0.30900(12) 0.0356(5) Uani 1 1 d . . . . .
O2 O 0.3084(3) 0.57580(17) 0.23099(11) 0.0338(5) Uani 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 O1 1.858(2) . ?
Ti1 C5 2.375(3) . ?
Ti1 C12 2.375(3) . ?
Ti1 C2 2.396(3) . ?
Ti1 C11 2.396(3) . ?
Ti1 C14 2.398(3) . ?
Ti1 C1 2.400(3) . ?
Ti1 C15 2.413(3) . ?
Ti1 C13 2.418(3) . ?
Ti1 C4 2.418(3) . ?
Ti1 C3 2.438(2) . ?
C1 C5 1.407(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.504(4) . ?
C2 C3 1.424(4) . ?
C2 C7 1.504(4) . ?
C3 C4 1.407(4) . ?
C3 C8 1.501(4) . ?
C4 C5 1.421(4) . ?
C4 C9 1.507(4) . ?
C5 C10 1.502(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.414(4) . ?
C11 C12 1.417(4) . ?
C11 C16 1.501(4) . ?
C12 C13 1.420(4) . ?
C12 C17 1.503(4) . ?
C13 C14 1.414(4) . ?
C13 C18 1.505(4) . ?
C14 C15 1.415(4) . ?
C14 C19 1.506(4) . ?
C15 C20 1.504(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Ti2 O2 1.864(2) . ?
Ti2 C25 2.373(3) . ?
Ti2 C34 2.387(3) . ?
Ti2 C22 2.395(3) . ?
Ti2 C32 2.397(3) . ?
Ti2 C35 2.399(3) . ?
Ti2 C21 2.405(3) . ?
Ti2 C33 2.412(3) . ?
Ti2 C31 2.417(3) . ?
Ti2 C23 2.421(3) . ?
Ti2 C24 2.426(3) . ?
C21 C22 1.392(4) . ?
C21 C25 1.409(5) . ?
C21 C26 1.504(4) . ?
C22 C23 1.399(4) . ?
C22 C27 1.515(4) . ?
C23 C24 1.406(4) . ?
C23 C28 1.511(4) . ?
C24 C25 1.434(5) . ?
C24 C29 1.503(4) . ?
C25 C30 1.505(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.407(4) . ?
C31 C35 1.414(4) . ?
C31 C36 1.499(4) . ?
C32 C33 1.406(5) . ?
C32 C37 1.513(4) . ?
C33 C34 1.421(4) . ?
C33 C38 1.509(4) . ?
C34 C35 1.411(4) . ?
C34 C39 1.499(4) . ?
C35 C40 1.504(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O1 1.371(3) . ?
C41 O2 1.385(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 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
O1 Ti1 C5 92.03(9) . . ?
O1 Ti1 C12 115.90(10) . . ?
C5 Ti1 C12 151.83(10) . . ?
O1 Ti1 C2 101.64(9) . . ?
C5 Ti1 C2 57.17(10) . . ?
C12 Ti1 C2 110.11(10) . . ?
O1 Ti1 C11 84.87(9) . . ?
C5 Ti1 C11 167.74(10) . . ?
C12 Ti1 C11 34.55(10) . . ?
C2 Ti1 C11 135.08(10) . . ?
O1 Ti1 C14 116.43(9) . . ?
C5 Ti1 C14 114.61(10) . . ?
C12 Ti1 C14 57.56(9) . . ?
C2 Ti1 C14 141.70(9) . . ?
C11 Ti1 C14 57.13(9) . . ?
O1 Ti1 C1 78.47(9) . . ?
C5 Ti1 C1 34.26(10) . . ?
C12 Ti1 C1 143.67(10) . . ?
C2 Ti1 C1 34.12(9) . . ?
C11 Ti1 C1 154.24(10) . . ?
C14 Ti1 C1 148.52(10) . . ?
O1 Ti1 C15 85.40(9) . . ?
C5 Ti1 C15 133.79(10) . . ?
C12 Ti1 C15 57.22(10) . . ?
C2 Ti1 C15 167.33(10) . . ?
C11 Ti1 C15 34.21(9) . . ?
C14 Ti1 C15 34.22(9) . . ?
C1 Ti1 C15 158.31(10) . . ?
O1 Ti1 C13 139.74(9) . . ?
C5 Ti1 C13 122.69(9) . . ?
C12 Ti1 C13 34.46(9) . . ?
C2 Ti1 C13 113.78(9) . . ?
C11 Ti1 C13 56.75(9) . . ?
C14 Ti1 C13 34.16(9) . . ?
C1 Ti1 C13 141.70(9) . . ?
C15 Ti1 C13 56.45(9) . . ?
O1 Ti1 C4 126.51(9) . . ?
C5 Ti1 C4 34.48(9) . . ?
C12 Ti1 C4 117.49(10) . . ?
C2 Ti1 C4 56.74(9) . . ?
C11 Ti1 C4 146.72(9) . . ?
C14 Ti1 C4 94.64(9) . . ?
C1 Ti1 C4 56.61(9) . . ?
C15 Ti1 C4 126.89(9) . . ?
C13 Ti1 C4 90.07(9) . . ?
O1 Ti1 C3 133.87(9) . . ?
C5 Ti1 C3 56.77(9) . . ?
C12 Ti1 C3 97.94(9) . . ?
C2 Ti1 C3 34.26(8) . . ?
C11 Ti1 C3 132.38(10) . . ?
C14 Ti1 C3 107.85(9) . . ?
C1 Ti1 C3 56.42(9) . . ?
C15 Ti1 C3 140.65(9) . . ?
C13 Ti1 C3 85.49(9) . . ?
C4 Ti1 C3 33.68(9) . . ?
C5 C1 C2 108.4(2) . . ?
C5 C1 C6 125.5(3) . . ?
C2 C1 C6 126.0(3) . . ?
C5 C1 Ti1 71.88(15) . . ?
C2 C1 Ti1 72.78(15) . . ?
C6 C1 Ti1 122.96(19) . . ?
C1 C2 C3 107.8(2) . . ?
C1 C2 C7 127.1(3) . . ?
C3 C2 C7 124.7(3) . . ?
C1 C2 Ti1 73.09(14) . . ?
C3 C2 Ti1 74.48(14) . . ?
C7 C2 Ti1 124.59(19) . . ?
C4 C3 C2 107.8(2) . . ?
C4 C3 C8 127.1(3) . . ?
C2 C3 C8 123.8(3) . . ?
C4 C3 Ti1 72.39(14) . . ?
C2 C3 Ti1 71.27(14) . . ?
C8 C3 Ti1 132.06(19) . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 C9 127.1(3) . . ?
C5 C4 C9 124.1(3) . . ?
C3 C4 Ti1 73.93(14) . . ?
C5 C4 Ti1 71.09(14) . . ?
C9 C4 Ti1 128.32(19) . . ?
C1 C5 C4 107.8(2) . . ?
C1 C5 C10 124.7(3) . . ?
C4 C5 C10 127.4(3) . . ?
C1 C5 Ti1 73.86(15) . . ?
C4 C5 Ti1 74.43(15) . . ?
C10 C5 Ti1 118.99(19) . . ?
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 108.1(2) . . ?
C15 C11 C16 127.8(3) . . ?
C12 C11 C16 124.0(3) . . ?
C15 C11 Ti1 73.53(15) . . ?
C12 C11 Ti1 71.89(15) . . ?
C16 C11 Ti1 121.42(19) . . ?
C11 C12 C13 107.5(2) . . ?
C11 C12 C17 125.3(3) . . ?
C13 C12 C17 126.6(3) . . ?
C11 C12 Ti1 73.55(15) . . ?
C13 C12 Ti1 74.42(15) . . ?
C17 C12 Ti1 124.4(2) . . ?
C14 C13 C12 108.3(2) . . ?
C14 C13 C18 124.3(3) . . ?
C12 C13 C18 126.0(3) . . ?
C14 C13 Ti1 72.15(14) . . ?
C12 C13 Ti1 71.12(15) . . ?
C18 C13 Ti1 133.07(19) . . ?
C13 C14 C15 107.7(2) . . ?
C13 C14 C19 126.0(3) . . ?
C15 C14 C19 125.5(3) . . ?
C13 C14 Ti1 73.69(15) . . ?
C15 C14 Ti1 73.47(15) . . ?
C19 C14 Ti1 126.81(18) . . ?
C11 C15 C14 108.2(2) . . ?
C11 C15 C20 128.0(3) . . ?
C14 C15 C20 123.7(2) . . ?
C11 C15 Ti1 72.26(15) . . ?
C14 C15 Ti1 72.31(15) . . ?
C20 C15 Ti1 123.73(19) . . ?
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 . . ?
O2 Ti2 C25 102.78(11) . . ?
O2 Ti2 C34 117.72(9) . . ?
C25 Ti2 C34 108.47(11) . . ?
O2 Ti2 C22 91.13(10) . . ?
C25 Ti2 C22 56.78(10) . . ?
C34 Ti2 C22 150.78(10) . . ?
O2 Ti2 C32 114.73(11) . . ?
C25 Ti2 C32 142.32(12) . . ?
C34 Ti2 C32 57.29(10) . . ?
C22 Ti2 C32 116.71(10) . . ?
O2 Ti2 C35 86.10(9) . . ?
C25 Ti2 C35 132.58(11) . . ?
C34 Ti2 C35 34.29(9) . . ?
C22 Ti2 C35 170.63(10) . . ?
C32 Ti2 C35 57.00(10) . . ?
O2 Ti2 C21 78.67(10) . . ?
C25 Ti2 C21 34.31(12) . . ?
C34 Ti2 C21 142.25(11) . . ?
C22 Ti2 C21 33.72(10) . . ?
C32 Ti2 C21 150.12(11) . . ?
C35 Ti2 C21 152.87(10) . . ?
O2 Ti2 C33 139.72(10) . . ?
C25 Ti2 C33 113.41(13) . . ?
C34 Ti2 C33 34.43(9) . . ?
C22 Ti2 C33 123.00(10) . . ?
C32 Ti2 C33 33.99(11) . . ?
C35 Ti2 C33 56.63(9) . . ?
C21 Ti2 C33 141.59(10) . . ?
O2 Ti2 C31 84.80(10) . . ?
C25 Ti2 C31 165.14(11) . . ?
C34 Ti2 C31 56.76(9) . . ?
C22 Ti2 C31 136.71(10) . . ?
C32 Ti2 C31 33.98(11) . . ?
C35 Ti2 C31 34.13(10) . . ?
C21 Ti2 C31 159.82(11) . . ?
C33 Ti2 C31 56.09(10) . . ?
O2 Ti2 C23 124.84(10) . . ?
C25 Ti2 C23 56.72(10) . . ?
C34 Ti2 C23 117.39(10) . . ?
C22 Ti2 C23 33.76(10) . . ?
C32 Ti2 C23 96.53(10) . . ?
C35 Ti2 C23 147.43(10) . . ?
C21 Ti2 C23 56.05(10) . . ?
C33 Ti2 C23 90.80(10) . . ?
C31 Ti2 C23 128.87(10) . . ?
O2 Ti2 C24 134.87(10) . . ?
C25 Ti2 C24 34.75(11) . . ?
C34 Ti2 C24 96.51(10) . . ?
C22 Ti2 C24 56.43(10) . . ?
C32 Ti2 C24 108.22(12) . . ?
C35 Ti2 C24 130.60(10) . . ?
C21 Ti2 C24 56.78(11) . . ?
C33 Ti2 C24 84.97(11) . . ?
C31 Ti2 C24 140.26(11) . . ?
C23 Ti2 C24 33.72(10) . . ?
C22 C21 C25 108.0(3) . . ?
C22 C21 C26 124.3(3) . . ?
C25 C21 C26 127.6(3) . . ?
C22 C21 Ti2 72.77(17) . . ?
C25 C21 Ti2 71.59(17) . . ?
C26 C21 Ti2 122.8(2) . . ?
C21 C22 C23 108.7(3) . . ?
C21 C22 C27 125.5(3) . . ?
C23 C22 C27 125.8(3) . . ?
C21 C22 Ti2 73.51(17) . . ?
C23 C22 Ti2 74.10(16) . . ?
C27 C22 Ti2 121.58(19) . . ?
C22 C23 C24 108.8(3) . . ?
C22 C23 C28 125.8(3) . . ?
C24 C23 C28 125.0(3) . . ?
C22 C23 Ti2 72.14(16) . . ?
C24 C23 Ti2 73.35(16) . . ?
C28 C23 Ti2 127.0(2) . . ?
C23 C24 C25 106.6(3) . . ?
C23 C24 C29 128.3(3) . . ?
C25 C24 C29 123.4(3) . . ?
C23 C24 Ti2 72.93(16) . . ?
C25 C24 Ti2 70.60(16) . . ?
C29 C24 Ti2 132.7(2) . . ?
C21 C25 C24 107.8(3) . . ?
C21 C25 C30 126.1(4) . . ?
C24 C25 C30 125.7(4) . . ?
C21 C25 Ti2 74.10(17) . . ?
C24 C25 Ti2 74.66(17) . . ?
C30 C25 Ti2 123.0(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 108.5(3) . . ?
C32 C31 C36 122.9(3) . . ?
C35 C31 C36 128.4(3) . . ?
C32 C31 Ti2 72.20(17) . . ?
C35 C31 Ti2 72.24(16) . . ?
C36 C31 Ti2 125.3(2) . . ?
C33 C32 C31 107.7(3) . . ?
C33 C32 C37 126.2(3) . . ?
C31 C32 C37 125.6(3) . . ?
C33 C32 Ti2 73.60(17) . . ?
C31 C32 Ti2 73.81(16) . . ?
C37 C32 Ti2 124.7(2) . . ?
C32 C33 C34 108.5(3) . . ?
C32 C33 C38 124.4(3) . . ?
C34 C33 C38 125.3(3) . . ?
C32 C33 Ti2 72.41(16) . . ?
C34 C33 Ti2 71.82(16) . . ?
C38 C33 Ti2 133.9(2) . . ?
C35 C34 C33 107.4(2) . . ?
C35 C34 C39 125.3(3) . . ?
C33 C34 C39 126.9(3) . . ?
C35 C34 Ti2 73.34(15) . . ?
C33 C34 Ti2 73.75(16) . . ?
C39 C34 Ti2 124.0(2) . . ?
C34 C35 C31 107.9(2) . . ?
C34 C35 C40 124.0(3) . . ?
C31 C35 C40 128.1(3) . . ?
C34 C35 Ti2 72.38(15) . . ?
C31 C35 Ti2 73.63(16) . . ?
C40 C35 Ti2 121.97(19) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 O2 110.9(2) . . ?
O1 C41 H41A 109.5 . . ?
O2 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
O2 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
C41 O1 Ti1 152.56(19) . . ?
C41 O2 Ti2 152.72(19) . . ?

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 3.5(3) . . . . ?
C6 C1 C2 C3 -174.4(3) . . . . ?
Ti1 C1 C2 C3 66.97(17) . . . . ?
C5 C1 C2 C7 175.6(3) . . . . ?
C6 C1 C2 C7 -2.3(4) . . . . ?
Ti1 C1 C2 C7 -120.9(3) . . . . ?
C5 C1 C2 Ti1 -63.47(18) . . . . ?
C6 C1 C2 Ti1 118.6(3) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
C7 C2 C3 C4 -174.8(3) . . . . ?
Ti1 C2 C3 C4 63.61(18) . . . . ?
C1 C2 C3 C8 165.3(2) . . . . ?
C7 C2 C3 C8 -7.0(4) . . . . ?
Ti1 C2 C3 C8 -128.6(3) . . . . ?
C1 C2 C3 Ti1 -66.05(17) . . . . ?
C7 C2 C3 Ti1 121.6(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C8 C3 C4 C5 -166.8(3) . . . . ?
Ti1 C3 C4 C5 63.35(18) . . . . ?
C2 C3 C4 C9 170.9(3) . . . . ?
C8 C3 C4 C9 3.6(4) . . . . ?
Ti1 C3 C4 C9 -126.2(3) . . . . ?
C2 C3 C4 Ti1 -62.88(17) . . . . ?
C8 C3 C4 Ti1 129.9(3) . . . . ?
C2 C1 C5 C4 -3.2(3) . . . . ?
C6 C1 C5 C4 174.7(3) . . . . ?
Ti1 C1 C5 C4 -67.27(18) . . . . ?
C2 C1 C5 C10 178.5(2) . . . . ?
C6 C1 C5 C10 -3.6(4) . . . . ?
Ti1 C1 C5 C10 114.4(3) . . . . ?
C2 C1 C5 Ti1 64.06(18) . . . . ?
C6 C1 C5 Ti1 -118.0(3) . . . . ?
C3 C4 C5 C1 1.7(3) . . . . ?
C9 C4 C5 C1 -169.1(2) . . . . ?
Ti1 C4 C5 C1 66.89(18) . . . . ?
C3 C4 C5 C10 179.9(3) . . . . ?
C9 C4 C5 C10 9.2(4) . . . . ?
Ti1 C4 C5 C10 -114.9(3) . . . . ?
C3 C4 C5 Ti1 -65.21(18) . . . . ?
C9 C4 C5 Ti1 124.0(3) . . . . ?
C15 C11 C12 C13 -2.1(3) . . . . ?
C16 C11 C12 C13 176.6(2) . . . . ?
Ti1 C11 C12 C13 -67.26(18) . . . . ?
C15 C11 C12 C17 -174.1(3) . . . . ?
C16 C11 C12 C17 4.6(4) . . . . ?
Ti1 C11 C12 C17 120.8(3) . . . . ?
C15 C11 C12 Ti1 65.11(18) . . . . ?
C16 C11 C12 Ti1 -116.2(3) . . . . ?
C11 C12 C13 C14 3.7(3) . . . . ?
C17 C12 C13 C14 175.5(3) . . . . ?
Ti1 C12 C13 C14 -62.96(18) . . . . ?
C11 C12 C13 C18 -163.3(3) . . . . ?
C17 C12 C13 C18 8.5(4) . . . . ?
Ti1 C12 C13 C18 130.1(3) . . . . ?
C11 C12 C13 Ti1 66.67(18) . . . . ?
C17 C12 C13 Ti1 -121.5(3) . . . . ?
C12 C13 C14 C15 -3.8(3) . . . . ?
C18 C13 C14 C15 163.4(2) . . . . ?
Ti1 C13 C14 C15 -66.15(18) . . . . ?
C12 C13 C14 C19 -173.7(2) . . . . ?
C18 C13 C14 C19 -6.4(4) . . . . ?
Ti1 C13 C14 C19 124.0(3) . . . . ?
C12 C13 C14 Ti1 62.30(18) . . . . ?
C18 C13 C14 Ti1 -130.4(3) . . . . ?
C12 C11 C15 C14 -0.2(3) . . . . ?
C16 C11 C15 C14 -178.9(3) . . . . ?
Ti1 C11 C15 C14 63.82(18) . . . . ?
C12 C11 C15 C20 176.6(3) . . . . ?
C16 C11 C15 C20 -2.0(5) . . . . ?
Ti1 C11 C15 C20 -119.3(3) . . . . ?
C12 C11 C15 Ti1 -64.03(18) . . . . ?
C16 C11 C15 Ti1 117.3(3) . . . . ?
C13 C14 C15 C11 2.5(3) . . . . ?
C19 C14 C15 C11 172.4(2) . . . . ?
Ti1 C14 C15 C11 -63.79(18) . . . . ?
C13 C14 C15 C20 -174.5(2) . . . . ?
C19 C14 C15 C20 -4.6(4) . . . . ?
Ti1 C14 C15 C20 119.2(3) . . . . ?
C13 C14 C15 Ti1 66.30(18) . . . . ?
C19 C14 C15 Ti1 -123.8(3) . . . . ?
C25 C21 C22 C23 -3.0(3) . . . . ?
C26 C21 C22 C23 175.3(3) . . . . ?
Ti2 C21 C22 C23 -66.3(2) . . . . ?
C25 C21 C22 C27 -179.3(3) . . . . ?
C26 C21 C22 C27 -1.0(5) . . . . ?
Ti2 C21 C22 C27 117.4(3) . . . . ?
C25 C21 C22 Ti2 63.3(2) . . . . ?
C26 C21 C22 Ti2 -118.3(3) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C27 C22 C23 C24 177.5(3) . . . . ?
Ti2 C22 C23 C24 -64.7(2) . . . . ?
C21 C22 C23 C28 -170.9(3) . . . . ?
C27 C22 C23 C28 5.4(5) . . . . ?
Ti2 C22 C23 C28 123.2(3) . . . . ?
C21 C22 C23 Ti2 65.9(2) . . . . ?
C27 C22 C23 Ti2 -117.8(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C28 C23 C24 C25 173.2(3) . . . . ?
Ti2 C23 C24 C25 -62.96(19) . . . . ?
C22 C23 C24 C29 -164.7(3) . . . . ?
C28 C23 C24 C29 7.5(5) . . . . ?
Ti2 C23 C24 C29 131.4(4) . . . . ?
C22 C23 C24 Ti2 63.9(2) . . . . ?
C28 C23 C24 Ti2 -123.9(3) . . . . ?
C22 C21 C25 C24 3.5(3) . . . . ?
C26 C21 C25 C24 -174.7(3) . . . . ?
Ti2 C21 C25 C24 67.7(2) . . . . ?
C22 C21 C25 C30 176.3(3) . . . . ?
C26 C21 C25 C30 -1.9(5) . . . . ?
Ti2 C21 C25 C30 -119.6(3) . . . . ?
C22 C21 C25 Ti2 -64.1(2) . . . . ?
C26 C21 C25 Ti2 117.6(3) . . . . ?
C23 C24 C25 C21 -2.8(3) . . . . ?
C29 C24 C25 C21 163.8(3) . . . . ?
Ti2 C24 C25 C21 -67.3(2) . . . . ?
C23 C24 C25 C30 -175.6(3) . . . . ?
C29 C24 C25 C30 -9.1(5) . . . . ?
Ti2 C24 C25 C30 119.9(3) . . . . ?
C23 C24 C25 Ti2 64.5(2) . . . . ?
C29 C24 C25 Ti2 -128.9(3) . . . . ?
C35 C31 C32 C33 2.8(3) . . . . ?
C36 C31 C32 C33 -172.7(3) . . . . ?
Ti2 C31 C32 C33 66.4(2) . . . . ?
C35 C31 C32 C37 175.0(3) . . . . ?
C36 C31 C32 C37 -0.4(5) . . . . ?
Ti2 C31 C32 C37 -121.4(3) . . . . ?
C35 C31 C32 Ti2 -63.58(19) . . . . ?
C36 C31 C32 Ti2 120.9(3) . . . . ?
C31 C32 C33 C34 -3.3(3) . . . . ?
C37 C32 C33 C34 -175.5(3) . . . . ?
Ti2 C32 C33 C34 63.2(2) . . . . ?
C31 C32 C33 C38 161.9(3) . . . . ?
C37 C32 C33 C38 -10.3(5) . . . . ?
Ti2 C32 C33 C38 -131.6(3) . . . . ?
C31 C32 C33 Ti2 -66.5(2) . . . . ?
C37 C32 C33 Ti2 121.3(3) . . . . ?
C32 C33 C34 C35 2.6(3) . . . . ?
C38 C33 C34 C35 -162.4(3) . . . . ?
Ti2 C33 C34 C35 66.15(19) . . . . ?
C32 C33 C34 C39 175.8(3) . . . . ?
C38 C33 C34 C39 10.8(5) . . . . ?
Ti2 C33 C34 C39 -120.6(3) . . . . ?
C32 C33 C34 Ti2 -63.6(2) . . . . ?
C38 C33 C34 Ti2 131.4(3) . . . . ?
C33 C34 C35 C31 -0.8(3) . . . . ?
C39 C34 C35 C31 -174.2(3) . . . . ?
Ti2 C34 C35 C31 65.58(19) . . . . ?
C33 C34 C35 C40 176.5(3) . . . . ?
C39 C34 C35 C40 3.1(5) . . . . ?
Ti2 C34 C35 C40 -117.1(3) . . . . ?
C33 C34 C35 Ti2 -66.42(19) . . . . ?
C39 C34 C35 Ti2 120.2(3) . . . . ?
C32 C31 C35 C34 -1.2(3) . . . . ?
C36 C31 C35 C34 174.0(3) . . . . ?
Ti2 C31 C35 C34 -64.75(19) . . . . ?
C32 C31 C35 C40 -178.3(3) . . . . ?
C36 C31 C35 C40 -3.2(5) . . . . ?
Ti2 C31 C35 C40 118.1(3) . . . . ?
C32 C31 C35 Ti2 63.6(2) . . . . ?
C36 C31 C35 Ti2 -121.3(3) . . . . ?
O2 C41 O1 Ti1 152.9(4) . . . . ?
C5 Ti1 O1 C41 129.7(5) . . . . ?
C12 Ti1 O1 C41 -54.0(5) . . . . ?
C2 Ti1 O1 C41 -173.4(5) . . . . ?
C11 Ti1 O1 C41 -38.4(5) . . . . ?
C14 Ti1 O1 C41 10.9(5) . . . . ?
C1 Ti1 O1 C41 161.4(5) . . . . ?
C15 Ti1 O1 C41 -4.0(5) . . . . ?
C13 Ti1 O1 C41 -21.7(5) . . . . ?
C4 Ti1 O1 C41 129.6(4) . . . . ?
C3 Ti1 O1 C41 173.1(4) . . . . ?
O1 C41 O2 Ti2 161.3(3) . . . . ?
C25 Ti2 O2 C41 -172.3(4) . . . . ?
C34 Ti2 O2 C41 -53.2(5) . . . . ?
C22 Ti2 O2 C41 131.6(5) . . . . ?
C32 Ti2 O2 C41 11.3(5) . . . . ?
C35 Ti2 O2 C41 -39.4(5) . . . . ?
C21 Ti2 O2 C41 163.1(5) . . . . ?
C33 Ti2 O2 C41 -18.4(5) . . . . ?
C31 Ti2 O2 C41 -5.2(5) . . . . ?
C23 Ti2 O2 C41 129.6(4) . . . . ?
C24 Ti2 O2 C41 172.1(4) . . . . ?

_refine_diff_density_max         1.584
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 2168095'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H56 O2 Ti2'
_chemical_formula_sum            'C41 H56 O2 Ti2'
_chemical_formula_weight         676.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.8155(3)
_cell_length_b                   15.1689(3)
_cell_length_c                   15.7197(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.3290(10)
_cell_angle_gamma                90
_cell_volume                     3511.23(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      3.0010
_cell_measurement_theta_max      68.7793

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.286
_exptl_absorpt_coefficient_mu    4.116
_shelx_estimated_absorpt_T_min   0.205
_shelx_estimated_absorpt_T_max   0.386
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40839
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.001
_diffrn_reflns_theta_max         69.234
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6444
_reflns_number_gt                4944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0522P)²+11.2459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6444
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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_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 0.31029(5) 0.23435(4) 0.39171(4) 0.0288(2) Uani 1 1 d . . . . .
C1 C 0.3052(3) 0.2667(2) 0.2505(2) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.2236(2) 0.2190(2) 0.2540(2) 0.0235(8) Uani 1 1 d . . . . .
C3 C 0.2462(3) 0.1309(2) 0.2767(2) 0.0274(9) Uani 1 1 d . . . . .
C4 C 0.3409(3) 0.1242(2) 0.2925(3) 0.0298(9) Uani 1 1 d . . . . .
C5 C 0.3801(3) 0.2102(2) 0.2801(2) 0.0264(8) Uani 1 1 d . . . . .
C6 C 0.1303(3) 0.2556(3) 0.2289(3) 0.0417(11) Uani 1 1 d . . . . .
H6A H 0.131934 0.320014 0.233795 0.063 Uiso 1 1 calc R U . . .
H6B H 0.088110 0.231680 0.266834 0.063 Uiso 1 1 calc R U . . .
H6C H 0.109910 0.239022 0.169616 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1787(3) 0.0565(3) 0.2714(3) 0.0437(11) Uani 1 1 d . . . . .
H7A H 0.159251 0.043071 0.211217 0.065 Uiso 1 1 calc R U . . .
H7B H 0.125884 0.073853 0.299972 0.065 Uiso 1 1 calc R U . . .
H7C H 0.207015 0.004252 0.299600 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3964(3) 0.0419(3) 0.3093(3) 0.0448(12) Uani 1 1 d . . . . .
H8A H 0.361642 -0.001246 0.338812 0.067 Uiso 1 1 calc R U . . .
H8B H 0.452754 0.056183 0.345307 0.067 Uiso 1 1 calc R U . . .
H8C H 0.410874 0.017109 0.254913 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4532(3) 0.2378(3) 0.3409(3) 0.0435(11) Uani 1 1 d . . . . .
H9A H 0.480051 0.296413 0.332250 0.052 Uiso 1 1 calc R U . . .
H9B H 0.497786 0.192320 0.362951 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3128(3) 0.3637(2) 0.2359(3) 0.0305(9) Uani 1 1 d . . . . .
H10A H 0.262167 0.383026 0.193579 0.037 Uiso 1 1 calc R U . . .
H10B H 0.370445 0.376219 0.211850 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2589(3) 0.2654(2) 0.5279(2) 0.0270(8) Uani 1 1 d . . . . .
C12 C 0.2186(3) 0.1849(3) 0.4978(3) 0.0333(9) Uani 1 1 d . . . . .
C13 C 0.2893(3) 0.1218(3) 0.4967(3) 0.0347(10) Uani 1 1 d . . . . .
C14 C 0.3729(3) 0.1643(3) 0.5219(3) 0.0331(10) Uani 1 1 d . . . . .
C15 C 0.3539(3) 0.2532(2) 0.5413(2) 0.0270(8) Uani 1 1 d . . . . .
C16 C 0.1186(3) 0.1673(3) 0.4807(3) 0.0508(13) Uani 1 1 d . . . . .
H16A H 0.094124 0.154166 0.534754 0.076 Uiso 1 1 calc R U . . .
H16B H 0.108255 0.116814 0.441936 0.076 Uiso 1 1 calc R U . . .
H16C H 0.087976 0.219373 0.454292 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2754(4) 0.0235(3) 0.4882(3) 0.0526(14) Uani 1 1 d . . . . .
H17A H 0.330180 -0.003829 0.470219 0.079 Uiso 1 1 calc R U . . .
H17B H 0.223669 0.011480 0.445323 0.079 Uiso 1 1 calc R U . . .
H17C H 0.263286 -0.001087 0.543460 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4645(3) 0.1211(3) 0.5382(3) 0.0500(13) Uani 1 1 d . . . . .
H18A H 0.469805 0.091542 0.593893 0.075 Uiso 1 1 calc R U . . .
H18B H 0.512080 0.166041 0.538052 0.075 Uiso 1 1 calc R U . . .
H18C H 0.471428 0.077749 0.493143 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4228(3) 0.3209(3) 0.5723(3) 0.0370(10) Uani 1 1 d . . . . .
H19A H 0.453838 0.341849 0.524216 0.055 Uiso 1 1 calc R U . . .
H19B H 0.467269 0.294776 0.615847 0.055 Uiso 1 1 calc R U . . .
H19C H 0.392568 0.370575 0.597234 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2093(3) 0.3496(3) 0.5429(3) 0.0347(10) Uani 1 1 d . . . . .
H20A H 0.238085 0.378378 0.594815 0.052 Uiso 1 1 calc R U . . .
H20B H 0.145812 0.336335 0.549913 0.052 Uiso 1 1 calc R U . . .
H20C H 0.211758 0.389071 0.493848 0.052 Uiso 1 1 calc R U . . .
Ti2 Ti 0.22649(4) 0.59669(4) 0.31332(4) 0.02325(19) Uani 1 1 d . . . . .
C21 C 0.3740(2) 0.5691(2) 0.3563(3) 0.0246(8) Uani 1 1 d . . . . .
C22 C 0.3465(2) 0.6049(2) 0.4318(2) 0.0255(8) Uani 1 1 d . . . . .
C23 C 0.3234(3) 0.6950(3) 0.4164(3) 0.0295(9) Uani 1 1 d . . . . .
C24 C 0.3327(3) 0.7138(2) 0.3301(3) 0.0301(9) Uani 1 1 d . . . . .
C25 C 0.3613(2) 0.6345(2) 0.2899(3) 0.0253(8) Uani 1 1 d . . . . .
C26 C 0.3504(3) 0.5600(3) 0.5174(3) 0.0398(10) Uani 1 1 d . . . . .
H26A H 0.350220 0.495927 0.509266 0.060 Uiso 1 1 calc R U . . .
H26B H 0.297466 0.577218 0.545843 0.060 Uiso 1 1 calc R U . . .
H26C H 0.406052 0.577511 0.552897 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3050(3) 0.7584(3) 0.4858(3) 0.0442(11) Uani 1 1 d . . . . .
H27A H 0.359762 0.764703 0.526453 0.066 Uiso 1 1 calc R U . . .
H27B H 0.255213 0.735892 0.515820 0.066 Uiso 1 1 calc R U . . .
H27C H 0.288159 0.815893 0.460488 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3262(3) 0.8020(3) 0.2865(3) 0.0458(12) Uani 1 1 d . . . . .
H28A H 0.291797 0.842691 0.319031 0.069 Uiso 1 1 calc R U . . .
H28B H 0.295190 0.795343 0.228463 0.069 Uiso 1 1 calc R U . . .
H28C H 0.387376 0.825497 0.283433 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3193(3) 0.6118(3) 0.2060(3) 0.0332(9) Uani 1 1 d . . . . .
H29A H 0.340140 0.557012 0.180078 0.040 Uiso 1 1 calc R U . . .
H29B H 0.305633 0.660685 0.164921 0.040 Uiso 1 1 calc R U . . .
C30 C 0.3969(3) 0.4746(2) 0.3426(3) 0.0284(9) Uani 1 1 d . . . . .
H30A H 0.432016 0.451335 0.395010 0.034 Uiso 1 1 calc R U . . .
H30B H 0.435586 0.470425 0.295285 0.034 Uiso 1 1 calc R U . . .
C31 C 0.0695(2) 0.5562(2) 0.3139(3) 0.0262(8) Uani 1 1 d . . . . .
C32 C 0.0868(2) 0.6311(3) 0.3669(3) 0.0287(9) Uani 1 1 d . . . . .
C33 C 0.1054(3) 0.7032(2) 0.3140(3) 0.0318(9) Uani 1 1 d . . . . .
C34 C 0.1045(3) 0.6717(3) 0.2292(3) 0.0312(9) Uani 1 1 d . . . . .
C35 C 0.0823(3) 0.5800(3) 0.2290(3) 0.0288(9) Uani 1 1 d . . . . .
C36 C 0.0420(3) 0.4668(3) 0.3427(3) 0.0358(10) Uani 1 1 d . . . . .
H36A H 0.096444 0.432531 0.362383 0.054 Uiso 1 1 calc R U . . .
H36B H 0.007401 0.436135 0.294866 0.054 Uiso 1 1 calc R U . . .
H36C H 0.004287 0.473250 0.389794 0.054 Uiso 1 1 calc R U . . .
C37 C 0.0762(3) 0.6344(4) 0.4608(3) 0.0478(12) Uani 1 1 d . . . . .
H37A H 0.011506 0.633039 0.468645 0.072 Uiso 1 1 calc R U . . .
H37B H 0.103374 0.688914 0.485359 0.072 Uiso 1 1 calc R U . . .
H37C H 0.106763 0.583538 0.489516 0.072 Uiso 1 1 calc R U . . .
C38 C 0.1072(3) 0.7985(3) 0.3409(4) 0.0484(13) Uani 1 1 d . . . . .
H38A H 0.133522 0.834220 0.297948 0.073 Uiso 1 1 calc R U . . .
H38B H 0.144031 0.804739 0.396292 0.073 Uiso 1 1 calc R U . . .
H38C H 0.045113 0.818544 0.346006 0.073 Uiso 1 1 calc R U . . .
C39 C 0.1118(3) 0.7270(3) 0.1516(3) 0.0468(12) Uani 1 1 d . . . . .
H39A H 0.052123 0.751586 0.131353 0.070 Uiso 1 1 calc R U . . .
H39B H 0.133325 0.690584 0.106425 0.070 Uiso 1 1 calc R U . . .
H39C H 0.154905 0.775201 0.166012 0.070 Uiso 1 1 calc R U . . .
C40 C 0.0735(3) 0.5192(3) 0.1540(3) 0.0373(10) Uani 1 1 d . . . . .
H40A H 0.112086 0.467375 0.166938 0.056 Uiso 1 1 calc R U . . .
H40B H 0.092550 0.549767 0.104013 0.056 Uiso 1 1 calc R U . . .
H40C H 0.010096 0.500508 0.141696 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3100(2) 0.4168(2) 0.3206(2) 0.0241(8) Uani 1 1 d . . . . .
O1 O 0.30100(17) 0.35786(15) 0.38742(15) 0.0222(5) Uani 1 1 d . . . . .
O2 O 0.23387(16) 0.47353(15) 0.31184(16) 0.0228(6) Uani 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 O1 1.879(2) . ?
Ti1 C5 2.164(4) . ?
Ti1 C1 2.266(4) . ?
Ti1 C9 2.345(5) . ?
Ti1 C4 2.364(4) . ?
Ti1 C12 2.384(4) . ?
Ti1 C15 2.385(4) . ?
Ti1 C11 2.397(4) . ?
Ti1 C14 2.400(4) . ?
Ti1 C2 2.404(4) . ?
Ti1 C13 2.419(4) . ?
Ti1 C3 2.501(4) . ?
C1 C2 1.415(5) . ?
C1 C5 1.439(5) . ?
C1 C10 1.494(5) . ?
C2 C3 1.415(5) . ?
C2 C6 1.501(6) . ?
C3 C4 1.402(6) . ?
C3 C7 1.502(5) . ?
C4 C5 1.449(5) . ?
C4 C8 1.502(5) . ?
C5 C9 1.427(6) . ?
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 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C41 1.561(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.412(6) . ?
C11 C12 1.416(6) . ?
C11 C20 1.506(5) . ?
C12 C13 1.421(6) . ?
C12 C16 1.501(6) . ?
C13 C14 1.413(6) . ?
C13 C17 1.509(6) . ?
C14 C15 1.419(5) . ?
C14 C18 1.503(6) . ?
C15 C19 1.492(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Ti2 O2 1.872(2) . ?
Ti2 C25 2.149(4) . ?
Ti2 C21 2.254(4) . ?
Ti2 C29 2.302(4) . ?
Ti2 C24 2.368(4) . ?
Ti2 C32 2.377(4) . ?
Ti2 C35 2.399(4) . ?
Ti2 C34 2.405(4) . ?
Ti2 C31 2.407(4) . ?
Ti2 C33 2.416(4) . ?
Ti2 C22 2.432(4) . ?
Ti2 C23 2.529(4) . ?
C21 C22 1.406(6) . ?
C21 C25 1.437(5) . ?
C21 C30 1.495(5) . ?
C22 C23 1.422(5) . ?
C22 C26 1.504(6) . ?
C23 C24 1.407(6) . ?
C23 C27 1.502(6) . ?
C24 C25 1.444(5) . ?
C24 C28 1.502(5) . ?
C25 C29 1.436(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C41 1.564(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.415(5) . ?
C31 C35 1.416(6) . ?
C31 C36 1.500(5) . ?
C32 C33 1.420(6) . ?
C32 C37 1.502(6) . ?
C33 C34 1.414(6) . ?
C33 C38 1.505(5) . ?
C34 C35 1.429(5) . ?
C34 C39 1.496(6) . ?
C35 C40 1.492(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O1 1.397(4) . ?
C41 O2 1.414(4) . ?

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
O1 Ti1 C5 100.35(13) . . ?
O1 Ti1 C1 75.77(12) . . ?
C5 Ti1 C1 37.83(14) . . ?
O1 Ti1 C9 91.78(14) . . ?
C5 Ti1 C9 36.62(15) . . ?
C1 Ti1 C9 66.16(15) . . ?
O1 Ti1 C4 134.40(12) . . ?
C5 Ti1 C4 37.00(14) . . ?
C1 Ti1 C4 59.67(13) . . ?
C9 Ti1 C4 62.91(15) . . ?
O1 Ti1 C12 107.06(13) . . ?
C5 Ti1 C12 150.88(15) . . ?
C1 Ti1 C12 142.44(14) . . ?
C9 Ti1 C12 148.26(16) . . ?
C4 Ti1 C12 113.88(14) . . ?
O1 Ti1 C15 85.79(12) . . ?
C5 Ti1 C15 135.87(15) . . ?
C1 Ti1 C15 156.25(13) . . ?
C9 Ti1 C15 100.16(15) . . ?
C4 Ti1 C15 133.20(13) . . ?
C12 Ti1 C15 57.44(14) . . ?
O1 Ti1 C11 78.88(12) . . ?
C5 Ti1 C11 170.03(14) . . ?
C1 Ti1 C11 148.48(13) . . ?
C9 Ti1 C11 133.46(15) . . ?
C4 Ti1 C11 146.24(14) . . ?
C12 Ti1 C11 34.47(14) . . ?
C15 Ti1 C11 34.35(13) . . ?
O1 Ti1 C14 119.49(13) . . ?
C5 Ti1 C14 116.21(15) . . ?
C1 Ti1 C14 154.04(14) . . ?
C9 Ti1 C14 91.22(16) . . ?
C4 Ti1 C14 99.51(14) . . ?
C12 Ti1 C14 57.39(14) . . ?
C15 Ti1 C14 34.49(13) . . ?
C11 Ti1 C14 57.09(14) . . ?
O1 Ti1 C2 91.96(12) . . ?
C5 Ti1 C2 60.61(14) . . ?
C1 Ti1 C2 35.12(13) . . ?
C9 Ti1 C2 96.24(15) . . ?
C4 Ti1 C2 57.30(13) . . ?
C12 Ti1 C2 108.07(14) . . ?
C15 Ti1 C2 163.50(14) . . ?
C11 Ti1 C2 129.23(14) . . ?
C14 Ti1 C2 147.47(14) . . ?
O1 Ti1 C13 135.56(13) . . ?
C5 Ti1 C13 122.84(15) . . ?
C1 Ti1 C13 145.94(14) . . ?
C9 Ti1 C13 115.89(16) . . ?
C4 Ti1 C13 89.98(14) . . ?
C12 Ti1 C13 34.41(15) . . ?
C15 Ti1 C13 56.86(14) . . ?
C11 Ti1 C13 56.76(13) . . ?
C14 Ti1 C13 34.10(15) . . ?
C2 Ti1 C13 116.77(14) . . ?
O1 Ti1 C3 125.40(12) . . ?
C5 Ti1 C3 59.01(14) . . ?
C1 Ti1 C3 57.27(13) . . ?
C9 Ti1 C3 93.06(15) . . ?
C4 Ti1 C3 33.35(14) . . ?
C12 Ti1 C3 96.17(14) . . ?
C15 Ti1 C3 145.83(13) . . ?
C11 Ti1 C3 129.48(14) . . ?
C14 Ti1 C3 114.73(14) . . ?
C2 Ti1 C3 33.47(12) . . ?
C13 Ti1 C3 89.01(13) . . ?
C2 C1 C5 108.3(3) . . ?
C2 C1 C10 126.0(3) . . ?
C5 C1 C10 124.6(3) . . ?
C2 C1 Ti1 77.8(2) . . ?
C5 C1 Ti1 67.2(2) . . ?
C10 C1 Ti1 111.7(2) . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 C6 124.5(3) . . ?
C3 C2 C6 126.9(4) . . ?
C1 C2 Ti1 67.1(2) . . ?
C3 C2 Ti1 77.0(2) . . ?
C6 C2 Ti1 125.9(3) . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 C7 127.1(4) . . ?
C2 C3 C7 123.9(4) . . ?
C4 C3 Ti1 67.9(2) . . ?
C2 C3 Ti1 69.5(2) . . ?
C7 C3 Ti1 135.1(3) . . ?
C3 C4 C5 108.7(3) . . ?
C3 C4 C8 127.5(4) . . ?
C5 C4 C8 123.5(4) . . ?
C3 C4 Ti1 78.7(2) . . ?
C5 C4 Ti1 64.0(2) . . ?
C8 C4 Ti1 127.7(3) . . ?
C9 C5 C1 122.9(3) . . ?
C9 C5 C4 117.4(4) . . ?
C1 C5 C4 105.9(3) . . ?
C9 C5 Ti1 78.6(3) . . ?
C1 C5 Ti1 75.0(2) . . ?
C4 C5 Ti1 79.0(2) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 Ti1 64.8(2) . . ?
C5 C9 H9A 117.3 . . ?
Ti1 C9 H9A 117.3 . . ?
C5 C9 H9B 117.3 . . ?
Ti1 C9 H9B 117.3 . . ?
H9A C9 H9B 114.3 . . ?
C1 C10 C41 111.5(3) . . ?
C1 C10 H10A 109.3 . . ?
C41 C10 H10A 109.3 . . ?
C1 C10 H10B 109.3 . . ?
C41 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C15 C11 C12 108.2(3) . . ?
C15 C11 C20 125.6(4) . . ?
C12 C11 C20 126.1(4) . . ?
C15 C11 Ti1 72.4(2) . . ?
C12 C11 Ti1 72.3(2) . . ?
C20 C11 Ti1 121.0(3) . . ?
C11 C12 C13 107.5(4) . . ?
C11 C12 C16 125.7(4) . . ?
C13 C12 C16 126.3(4) . . ?
C11 C12 Ti1 73.2(2) . . ?
C13 C12 Ti1 74.1(2) . . ?
C16 C12 Ti1 124.0(3) . . ?
C14 C13 C12 108.3(4) . . ?
C14 C13 C17 125.6(4) . . ?
C12 C13 C17 125.0(4) . . ?
C14 C13 Ti1 72.2(2) . . ?
C12 C13 Ti1 71.5(2) . . ?
C17 C13 Ti1 131.6(3) . . ?
C13 C14 C15 107.8(4) . . ?
C13 C14 C18 126.6(4) . . ?
C15 C14 C18 125.1(4) . . ?
C13 C14 Ti1 73.7(2) . . ?
C15 C14 Ti1 72.2(2) . . ?
C18 C14 Ti1 126.5(3) . . ?
C11 C15 C14 108.1(4) . . ?
C11 C15 C19 126.4(4) . . ?
C14 C15 C19 125.4(4) . . ?
C11 C15 Ti1 73.3(2) . . ?
C14 C15 Ti1 73.3(2) . . ?
C19 C15 Ti1 120.4(3) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 Ti2 C25 101.98(13) . . ?
O2 Ti2 C21 76.26(12) . . ?
C25 Ti2 C21 38.00(14) . . ?
O2 Ti2 C29 92.86(13) . . ?
C25 Ti2 C29 37.44(15) . . ?
C21 Ti2 C29 66.43(14) . . ?
O2 Ti2 C24 135.31(12) . . ?
C25 Ti2 C24 36.89(14) . . ?
C21 Ti2 C24 59.69(13) . . ?
C29 Ti2 C24 64.14(15) . . ?
O2 Ti2 C32 106.13(13) . . ?
C25 Ti2 C32 149.82(14) . . ?
C21 Ti2 C32 141.98(14) . . ?
C29 Ti2 C32 148.40(14) . . ?
C24 Ti2 C32 112.94(14) . . ?
O2 Ti2 C35 86.42(12) . . ?
C25 Ti2 C35 136.15(15) . . ?
C21 Ti2 C35 156.99(14) . . ?
C29 Ti2 C35 99.98(15) . . ?
C24 Ti2 C35 132.90(13) . . ?
C32 Ti2 C35 57.45(14) . . ?
O2 Ti2 C34 120.46(12) . . ?
C25 Ti2 C34 115.86(14) . . ?
C21 Ti2 C34 153.85(14) . . ?
C29 Ti2 C34 91.38(15) . . ?
C24 Ti2 C34 99.00(13) . . ?
C32 Ti2 C34 57.30(14) . . ?
C35 Ti2 C34 34.61(13) . . ?
O2 Ti2 C31 78.64(12) . . ?
C25 Ti2 C31 170.38(14) . . ?
C21 Ti2 C31 148.96(13) . . ?
C29 Ti2 C31 133.17(14) . . ?
C24 Ti2 C31 145.24(13) . . ?
C32 Ti2 C31 34.40(13) . . ?
C35 Ti2 C31 34.27(14) . . ?
C34 Ti2 C31 56.96(13) . . ?
O2 Ti2 C33 135.42(12) . . ?
C25 Ti2 C33 121.82(14) . . ?
C21 Ti2 C33 144.96(13) . . ?
C29 Ti2 C33 116.15(15) . . ?
C24 Ti2 C33 89.00(13) . . ?
C32 Ti2 C33 34.45(14) . . ?
C35 Ti2 C33 57.09(13) . . ?
C34 Ti2 C33 34.12(15) . . ?
C31 Ti2 C33 56.78(13) . . ?
O2 Ti2 C22 91.26(12) . . ?
C25 Ti2 C22 60.18(14) . . ?
C21 Ti2 C22 34.65(14) . . ?
C29 Ti2 C22 96.34(14) . . ?
C24 Ti2 C22 57.00(13) . . ?
C32 Ti2 C22 107.99(13) . . ?
C35 Ti2 C22 163.60(14) . . ?
C34 Ti2 C22 146.96(14) . . ?
C31 Ti2 C22 129.43(13) . . ?
C33 Ti2 C22 116.28(14) . . ?
O2 Ti2 C23 124.51(12) . . ?
C25 Ti2 C23 58.64(14) . . ?
C21 Ti2 C23 56.92(13) . . ?
C29 Ti2 C23 93.88(14) . . ?
C24 Ti2 C23 33.18(14) . . ?
C32 Ti2 C23 95.67(13) . . ?
C35 Ti2 C23 145.48(13) . . ?
C34 Ti2 C23 114.36(13) . . ?
C31 Ti2 C23 128.95(14) . . ?
C33 Ti2 C23 88.41(13) . . ?
C22 Ti2 C23 33.25(13) . . ?
C22 C21 C25 108.7(3) . . ?
C22 C21 C30 125.7(3) . . ?
C25 C21 C30 124.8(4) . . ?
C22 C21 Ti2 79.6(2) . . ?
C25 C21 Ti2 67.0(2) . . ?
C30 C21 Ti2 111.2(2) . . ?
C21 C22 C23 108.3(3) . . ?
C21 C22 C26 126.5(4) . . ?
C23 C22 C26 124.9(4) . . ?
C21 C22 Ti2 65.7(2) . . ?
C23 C22 Ti2 77.1(2) . . ?
C26 C22 Ti2 127.9(3) . . ?
C24 C23 C22 108.2(3) . . ?
C24 C23 C27 128.0(4) . . ?
C22 C23 C27 123.4(4) . . ?
C24 C23 Ti2 67.1(2) . . ?
C22 C23 Ti2 69.6(2) . . ?
C27 C23 Ti2 135.0(3) . . ?
C23 C24 C25 108.5(3) . . ?
C23 C24 C28 127.8(4) . . ?
C25 C24 C28 123.3(4) . . ?
C23 C24 Ti2 79.7(2) . . ?
C25 C24 Ti2 63.28(19) . . ?
C28 C24 Ti2 127.5(3) . . ?
C29 C25 C21 120.7(3) . . ?
C29 C25 C24 118.9(3) . . ?
C21 C25 C24 106.1(3) . . ?
C29 C25 Ti2 77.1(2) . . ?
C21 C25 Ti2 75.0(2) . . ?
C24 C25 Ti2 79.8(2) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 Ti2 65.5(2) . . ?
C25 C29 H29A 117.2 . . ?
Ti2 C29 H29A 117.2 . . ?
C25 C29 H29B 117.2 . . ?
Ti2 C29 H29B 117.2 . . ?
H29A C29 H29B 114.2 . . ?
C21 C30 C41 112.1(3) . . ?
C21 C30 H30A 109.2 . . ?
C41 C30 H30A 109.2 . . ?
C21 C30 H30B 109.2 . . ?
C41 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C35 108.4(3) . . ?
C32 C31 C36 125.9(4) . . ?
C35 C31 C36 125.8(4) . . ?
C32 C31 Ti2 71.6(2) . . ?
C35 C31 Ti2 72.6(2) . . ?
C36 C31 Ti2 121.8(2) . . ?
C31 C32 C33 108.0(4) . . ?
C31 C32 C37 125.0(4) . . ?
C33 C32 C37 126.7(4) . . ?
C31 C32 Ti2 74.0(2) . . ?
C33 C32 Ti2 74.3(2) . . ?
C37 C32 Ti2 123.0(3) . . ?
C34 C33 C32 108.0(3) . . ?
C34 C33 C38 126.0(4) . . ?
C32 C33 C38 125.0(4) . . ?
C34 C33 Ti2 72.5(2) . . ?
C32 C33 Ti2 71.3(2) . . ?
C38 C33 Ti2 130.8(3) . . ?
C33 C34 C35 108.0(4) . . ?
C33 C34 C39 125.8(4) . . ?
C35 C34 C39 125.6(4) . . ?
C33 C34 Ti2 73.4(2) . . ?
C35 C34 Ti2 72.5(2) . . ?
C39 C34 Ti2 126.6(3) . . ?
C31 C35 C34 107.5(4) . . ?
C31 C35 C40 125.3(4) . . ?
C34 C35 C40 127.1(4) . . ?
C31 C35 Ti2 73.2(2) . . ?
C34 C35 Ti2 72.9(2) . . ?
C40 C35 Ti2 119.8(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 O2 108.7(3) . . ?
O1 C41 C10 109.0(3) . . ?
O2 C41 C10 109.1(3) . . ?
O1 C41 C30 109.7(3) . . ?
O2 C41 C30 107.9(3) . . ?
C10 C41 C30 112.3(3) . . ?
C41 O1 Ti1 130.7(2) . . ?
C41 O2 Ti2 130.8(2) . . ?

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 -6.0(4) . . . . ?
C10 C1 C2 C3 -174.7(4) . . . . ?
Ti1 C1 C2 C3 -66.7(3) . . . . ?
C5 C1 C2 C6 179.5(4) . . . . ?
C10 C1 C2 C6 10.8(6) . . . . ?
Ti1 C1 C2 C6 118.8(4) . . . . ?
C5 C1 C2 Ti1 60.7(2) . . . . ?
C10 C1 C2 Ti1 -108.0(4) . . . . ?
C1 C2 C3 C4 3.5(4) . . . . ?
C6 C2 C3 C4 177.8(4) . . . . ?
Ti1 C2 C3 C4 -56.8(3) . . . . ?
C1 C2 C3 C7 -168.5(4) . . . . ?
C6 C2 C3 C7 5.9(6) . . . . ?
Ti1 C2 C3 C7 131.3(4) . . . . ?
C1 C2 C3 Ti1 60.2(3) . . . . ?
C6 C2 C3 Ti1 -125.4(4) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C7 C3 C4 C5 172.0(4) . . . . ?
Ti1 C3 C4 C5 -57.3(3) . . . . ?
C2 C3 C4 C8 -173.0(4) . . . . ?
C7 C3 C4 C8 -1.4(7) . . . . ?
Ti1 C3 C4 C8 129.3(5) . . . . ?
C2 C3 C4 Ti1 57.7(3) . . . . ?
C7 C3 C4 Ti1 -130.7(4) . . . . ?
C2 C1 C5 C9 -132.9(4) . . . . ?
C10 C1 C5 C9 36.1(6) . . . . ?
Ti1 C1 C5 C9 -65.3(4) . . . . ?
C2 C1 C5 C4 6.1(4) . . . . ?
C10 C1 C5 C4 175.0(4) . . . . ?
Ti1 C1 C5 C4 73.7(3) . . . . ?
C2 C1 C5 Ti1 -67.6(3) . . . . ?
C10 C1 C5 Ti1 101.4(4) . . . . ?
C3 C4 C5 C9 137.7(4) . . . . ?
C8 C4 C5 C9 -48.7(6) . . . . ?
Ti1 C4 C5 C9 70.9(3) . . . . ?
C3 C4 C5 C1 -4.0(4) . . . . ?
C8 C4 C5 C1 169.7(4) . . . . ?
Ti1 C4 C5 C1 -70.7(2) . . . . ?
C3 C4 C5 Ti1 66.8(3) . . . . ?
C8 C4 C5 Ti1 -119.6(4) . . . . ?
C1 C5 C9 Ti1 63.5(3) . . . . ?
C4 C5 C9 Ti1 -71.1(3) . . . . ?
C2 C1 C10 C41 83.3(5) . . . . ?
C5 C1 C10 C41 -83.7(5) . . . . ?
Ti1 C1 C10 C41 -7.1(4) . . . . ?
C15 C11 C12 C13 2.8(4) . . . . ?
C20 C11 C12 C13 -177.3(4) . . . . ?
Ti1 C11 C12 C13 66.8(3) . . . . ?
C15 C11 C12 C16 175.9(4) . . . . ?
C20 C11 C12 C16 -4.2(7) . . . . ?
Ti1 C11 C12 C16 -120.1(4) . . . . ?
C15 C11 C12 Ti1 -63.9(3) . . . . ?
C20 C11 C12 Ti1 115.9(4) . . . . ?
C11 C12 C13 C14 -2.9(5) . . . . ?
C16 C12 C13 C14 -176.0(4) . . . . ?
Ti1 C12 C13 C14 63.3(3) . . . . ?
C11 C12 C13 C17 165.5(4) . . . . ?
C16 C12 C13 C17 -7.5(7) . . . . ?
Ti1 C12 C13 C17 -128.3(4) . . . . ?
C11 C12 C13 Ti1 -66.2(3) . . . . ?
C16 C12 C13 Ti1 120.8(4) . . . . ?
C12 C13 C14 C15 1.9(5) . . . . ?
C17 C13 C14 C15 -166.5(4) . . . . ?
Ti1 C13 C14 C15 64.7(3) . . . . ?
C12 C13 C14 C18 173.5(4) . . . . ?
C17 C13 C14 C18 5.2(7) . . . . ?
Ti1 C13 C14 C18 -123.7(4) . . . . ?
C12 C13 C14 Ti1 -62.8(3) . . . . ?
C17 C13 C14 Ti1 128.9(4) . . . . ?
C12 C11 C15 C14 -1.7(4) . . . . ?
C20 C11 C15 C14 178.5(4) . . . . ?
Ti1 C11 C15 C14 -65.5(3) . . . . ?
C12 C11 C15 C19 179.6(4) . . . . ?
C20 C11 C15 C19 -0.2(6) . . . . ?
Ti1 C11 C15 C19 115.8(4) . . . . ?
C12 C11 C15 Ti1 63.9(3) . . . . ?
C20 C11 C15 Ti1 -116.0(4) . . . . ?
C13 C14 C15 C11 -0.1(4) . . . . ?
C18 C14 C15 C11 -171.9(4) . . . . ?
Ti1 C14 C15 C11 65.5(3) . . . . ?
C13 C14 C15 C19 178.6(4) . . . . ?
C18 C14 C15 C19 6.8(7) . . . . ?
Ti1 C14 C15 C19 -115.8(4) . . . . ?
C13 C14 C15 Ti1 -65.6(3) . . . . ?
C18 C14 C15 Ti1 122.6(4) . . . . ?
C25 C21 C22 C23 -4.8(4) . . . . ?
C30 C21 C22 C23 -174.8(3) . . . . ?
Ti2 C21 C22 C23 -66.0(3) . . . . ?
C25 C21 C22 C26 -178.4(4) . . . . ?
C30 C21 C22 C26 11.6(6) . . . . ?
Ti2 C21 C22 C26 120.4(4) . . . . ?
C25 C21 C22 Ti2 61.3(2) . . . . ?
C30 C21 C22 Ti2 -108.8(4) . . . . ?
C21 C22 C23 C24 2.6(4) . . . . ?
C26 C22 C23 C24 176.4(4) . . . . ?
Ti2 C22 C23 C24 -56.1(3) . . . . ?
C21 C22 C23 C27 -170.1(4) . . . . ?
C26 C22 C23 C27 3.7(6) . . . . ?
Ti2 C22 C23 C27 131.2(4) . . . . ?
C21 C22 C23 Ti2 58.7(2) . . . . ?
C26 C22 C23 Ti2 -127.5(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C27 C23 C24 C25 172.8(4) . . . . ?
Ti2 C23 C24 C25 -57.1(2) . . . . ?
C22 C23 C24 C28 -172.5(4) . . . . ?
C27 C23 C24 C28 -0.2(7) . . . . ?
Ti2 C23 C24 C28 129.9(4) . . . . ?
C22 C23 C24 Ti2 57.6(3) . . . . ?
C27 C23 C24 Ti2 -130.1(4) . . . . ?
C22 C21 C25 C29 -134.2(4) . . . . ?
C30 C21 C25 C29 36.0(6) . . . . ?
Ti2 C21 C25 C29 -64.7(3) . . . . ?
C22 C21 C25 C24 5.0(4) . . . . ?
C30 C21 C25 C24 175.1(3) . . . . ?
Ti2 C21 C25 C24 74.5(2) . . . . ?
C22 C21 C25 Ti2 -69.5(3) . . . . ?
C30 C21 C25 Ti2 100.6(3) . . . . ?
C23 C24 C25 C29 136.7(4) . . . . ?
C28 C24 C25 C29 -50.0(5) . . . . ?
Ti2 C24 C25 C29 69.0(3) . . . . ?
C23 C24 C25 C21 -3.3(4) . . . . ?
C28 C24 C25 C21 170.0(4) . . . . ?
Ti2 C24 C25 C21 -71.0(2) . . . . ?
C23 C24 C25 Ti2 67.7(3) . . . . ?
C28 C24 C25 Ti2 -119.0(4) . . . . ?
C21 C25 C29 Ti2 63.6(3) . . . . ?
C24 C25 C29 Ti2 -70.5(3) . . . . ?
C22 C21 C30 C41 80.5(5) . . . . ?
C25 C21 C30 C41 -88.0(4) . . . . ?
Ti2 C21 C30 C41 -11.8(4) . . . . ?
C35 C31 C32 C33 3.4(4) . . . . ?
C36 C31 C32 C33 -176.6(3) . . . . ?
Ti2 C31 C32 C33 67.1(3) . . . . ?
C35 C31 C32 C37 176.9(4) . . . . ?
C36 C31 C32 C37 -3.1(6) . . . . ?
Ti2 C31 C32 C37 -119.4(4) . . . . ?
C35 C31 C32 Ti2 -63.7(3) . . . . ?
C36 C31 C32 Ti2 116.4(4) . . . . ?
C31 C32 C33 C34 -3.2(4) . . . . ?
C37 C32 C33 C34 -176.6(4) . . . . ?
Ti2 C32 C33 C34 63.7(3) . . . . ?
C31 C32 C33 C38 165.9(4) . . . . ?
C37 C32 C33 C38 -7.5(6) . . . . ?
Ti2 C32 C33 C38 -127.2(4) . . . . ?
C31 C32 C33 Ti2 -66.9(3) . . . . ?
C37 C32 C33 Ti2 119.8(4) . . . . ?
C32 C33 C34 C35 1.8(4) . . . . ?
C38 C33 C34 C35 -167.2(4) . . . . ?
Ti2 C33 C34 C35 64.7(3) . . . . ?
C32 C33 C34 C39 173.7(4) . . . . ?
C38 C33 C34 C39 4.7(7) . . . . ?
Ti2 C33 C34 C39 -123.5(4) . . . . ?
C32 C33 C34 Ti2 -62.8(3) . . . . ?
C38 C33 C34 Ti2 128.2(4) . . . . ?
C32 C31 C35 C34 -2.2(4) . . . . ?
C36 C31 C35 C34 177.7(4) . . . . ?
Ti2 C31 C35 C34 -65.3(3) . . . . ?
C32 C31 C35 C40 178.1(4) . . . . ?
C36 C31 C35 C40 -2.0(6) . . . . ?
Ti2 C31 C35 C40 115.0(4) . . . . ?
C32 C31 C35 Ti2 63.1(3) . . . . ?
C36 C31 C35 Ti2 -117.0(4) . . . . ?
C33 C34 C35 C31 0.2(4) . . . . ?
C39 C34 C35 C31 -171.6(4) . . . . ?
Ti2 C34 C35 C31 65.5(3) . . . . ?
C33 C34 C35 C40 179.9(4) . . . . ?
C39 C34 C35 C40 8.1(6) . . . . ?
Ti2 C34 C35 C40 -114.8(4) . . . . ?
C33 C34 C35 Ti2 -65.3(3) . . . . ?
C39 C34 C35 Ti2 122.9(4) . . . . ?
C1 C10 C41 O1 -0.1(4) . . . . ?
C1 C10 C41 O2 -118.6(3) . . . . ?
C1 C10 C41 C30 121.7(4) . . . . ?
C21 C30 C41 O1 -112.7(3) . . . . ?
C21 C30 C41 O2 5.6(4) . . . . ?
C21 C30 C41 C10 125.9(3) . . . . ?
O2 C41 O1 Ti1 129.4(3) . . . . ?
C10 C41 O1 Ti1 10.6(4) . . . . ?
C30 C41 O1 Ti1 -112.8(3) . . . . ?
C5 Ti1 O1 C41 17.2(3) . . . . ?
C1 Ti1 O1 C41 -11.8(3) . . . . ?
C9 Ti1 O1 C41 53.1(3) . . . . ?
C4 Ti1 O1 C41 0.4(4) . . . . ?
C12 Ti1 O1 C41 -152.8(3) . . . . ?
C15 Ti1 O1 C41 153.1(3) . . . . ?
C11 Ti1 O1 C41 -172.9(3) . . . . ?
C14 Ti1 O1 C41 145.5(3) . . . . ?
C2 Ti1 O1 C41 -43.2(3) . . . . ?
C13 Ti1 O1 C41 -176.0(3) . . . . ?
C3 Ti1 O1 C41 -42.0(3) . . . . ?
O1 C41 O2 Ti2 124.8(3) . . . . ?
C10 C41 O2 Ti2 -116.5(3) . . . . ?
C30 C41 O2 Ti2 5.8(4) . . . . ?
C25 Ti2 O2 C41 18.1(3) . . . . ?
C21 Ti2 O2 C41 -10.1(3) . . . . ?
C29 Ti2 O2 C41 54.8(3) . . . . ?
C24 Ti2 O2 C41 -0.4(4) . . . . ?
C32 Ti2 O2 C41 -150.8(3) . . . . ?
C35 Ti2 O2 C41 154.6(3) . . . . ?
C34 Ti2 O2 C41 148.1(3) . . . . ?
C31 Ti2 O2 C41 -171.7(3) . . . . ?
C33 Ti2 O2 C41 -172.4(3) . . . . ?
C22 Ti2 O2 C41 -41.6(3) . . . . ?
C23 Ti2 O2 C41 -41.9(3) . . . . ?

_refine_diff_density_max         1.723
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2168093'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H38 Cl O2 Si Ti'
_chemical_formula_sum            'C24 H38 Cl O2 Si Ti'
_chemical_formula_weight         469.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.0003(10)
_cell_length_b                   10.4835(6)
_cell_length_c                   15.7604(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.152(2)
_cell_angle_gamma                90
_cell_volume                     2448.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9694
_cell_measurement_theta_min      2.2981
_cell_measurement_theta_max      27.5599

_exptl_crystal_description       fragment
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.772
_exptl_crystal_size_mid          0.604
_exptl_crystal_size_min          0.436
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65126
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.1586
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.380
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5635
_reflns_number_gt                5075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+9.5032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5635
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_restrained_S_all      1.246
_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 0.23093(4) 0.52010(6) 0.36979(4) 0.01421(15) Uani 1 1 d . . . . .
Cl1 Cl 0.36349(6) 0.65940(9) 0.43941(7) 0.0276(2) Uani 1 1 d . . . . .
O1 O 0.30185(17) 0.4887(3) 0.27399(18) 0.0220(6) Uani 1 1 d . . . . .
C1 C 0.3204(2) 0.3359(3) 0.4166(2) 0.0168(7) Uani 1 1 d . . . . .
C2 C 0.3298(2) 0.3939(4) 0.5006(3) 0.0202(7) Uani 1 1 d . . . . .
C3 C 0.2433(3) 0.3944(4) 0.5054(3) 0.0215(8) Uani 1 1 d . . . . .
C4 C 0.1827(3) 0.3291(4) 0.4282(3) 0.0217(8) Uani 1 1 d . . . . .
C5 C 0.2298(3) 0.2954(3) 0.3713(3) 0.0213(8) Uani 1 1 d . . . . .
C6 C 0.3913(3) 0.3280(4) 0.3756(3) 0.0224(8) Uani 1 1 d . . . . .
H6A H 0.450828 0.351609 0.422168 0.027 Uiso 1 1 calc R U . . .
H6B H 0.395170 0.239563 0.355398 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4143(3) 0.4331(4) 0.5771(3) 0.0278(9) Uani 1 1 d . . . . .
H7A H 0.427465 0.372625 0.627907 0.042 Uiso 1 1 calc R U . . .
H7B H 0.406511 0.518702 0.597955 0.042 Uiso 1 1 calc R U . . .
H7C H 0.464353 0.433656 0.555659 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2266(3) 0.4392(5) 0.5885(3) 0.0358(11) Uani 1 1 d . . . . .
H8A H 0.262719 0.388025 0.641742 0.054 Uiso 1 1 calc R U . . .
H8B H 0.162461 0.429497 0.577620 0.054 Uiso 1 1 calc R U . . .
H8C H 0.243759 0.529130 0.600087 0.054 Uiso 1 1 calc R U . . .
C9 C 0.0933(3) 0.2758(4) 0.4215(3) 0.0345(10) Uani 1 1 d . . . . .
H9A H 0.103188 0.199379 0.459917 0.052 Uiso 1 1 calc R U . . .
H9B H 0.057574 0.253315 0.357698 0.052 Uiso 1 1 calc R U . . .
H9C H 0.060866 0.339809 0.442570 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1949(3) 0.2169(4) 0.2851(3) 0.0329(10) Uani 1 1 d . . . . .
H10A H 0.222872 0.132212 0.297230 0.049 Uiso 1 1 calc R U . . .
H10B H 0.209712 0.259140 0.237155 0.049 Uiso 1 1 calc R U . . .
H10C H 0.129239 0.208080 0.264927 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3674(3) 0.4168(4) 0.2955(3) 0.0203(7) Uani 1 1 d . . . . .
O2 O 0.42116(18) 0.4115(3) 0.24983(19) 0.0233(6) Uani 1 1 d . . . . .
Si1 Si 0.41602(7) 0.49638(10) 0.15514(7) 0.0196(2) Uani 1 1 d . . . . .
C12 C 0.5238(3) 0.4533(4) 0.1445(3) 0.0344(10) Uani 1 1 d . . . . .
H12A H 0.574087 0.472387 0.202139 0.052 Uiso 1 1 calc R U . . .
H12B H 0.530729 0.502780 0.094768 0.052 Uiso 1 1 calc R U . . .
H12C H 0.523802 0.362100 0.130994 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3181(3) 0.4345(4) 0.0591(3) 0.0351(10) Uani 1 1 d . . . . .
H13A H 0.321093 0.341185 0.058142 0.053 Uiso 1 1 calc R U . . .
H13B H 0.318583 0.468647 0.001356 0.053 Uiso 1 1 calc R U . . .
H13C H 0.262462 0.460743 0.066465 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4090(3) 0.6682(4) 0.1748(3) 0.0303(9) Uani 1 1 d . . . . .
H14A H 0.356510 0.685103 0.190861 0.045 Uiso 1 1 calc R U . . .
H14B H 0.402709 0.715222 0.118980 0.045 Uiso 1 1 calc R U . . .
H14C H 0.463974 0.695941 0.225062 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1232(3) 0.6081(5) 0.2317(3) 0.0345(11) Uani 1 1 d . . . . .
C16 C 0.1706(3) 0.7093(4) 0.2868(3) 0.0323(10) Uani 1 1 d . . . . .
C17 C 0.1494(3) 0.7119(4) 0.3663(3) 0.0257(8) Uani 1 1 d . . . . .
C18 C 0.0883(2) 0.6133(4) 0.3584(3) 0.0235(8) Uani 1 1 d . . . . .
C19 C 0.0720(3) 0.5476(4) 0.2759(3) 0.0287(9) Uani 1 1 d . . . . .
C20 C 0.1196(5) 0.5731(9) 0.1379(4) 0.097(3) Uani 1 1 d . . . . .
H20A H 0.069022 0.617419 0.091509 0.145 Uiso 1 1 calc R U . . .
H20B H 0.111374 0.480739 0.129147 0.145 Uiso 1 1 calc R U . . .
H20C H 0.176164 0.598334 0.132025 0.145 Uiso 1 1 calc R U . . .
C21 C 0.2244(4) 0.8066(6) 0.2600(6) 0.083(3) Uani 1 1 d . . . . .
H21A H 0.246300 0.769428 0.215207 0.124 Uiso 1 1 calc R U . . .
H21B H 0.275843 0.833474 0.314403 0.124 Uiso 1 1 calc R U . . .
H21C H 0.186229 0.880572 0.232886 0.124 Uiso 1 1 calc R U . . .
C22 C 0.1809(4) 0.8060(6) 0.4423(5) 0.074(2) Uani 1 1 d . . . . .
H22A H 0.129751 0.857758 0.441896 0.111 Uiso 1 1 calc R U . . .
H22B H 0.226670 0.861490 0.434281 0.111 Uiso 1 1 calc R U . . .
H22C H 0.207113 0.760842 0.500891 0.111 Uiso 1 1 calc R U . . .
C23 C 0.0374(4) 0.6003(7) 0.4212(4) 0.0595(19) Uani 1 1 d . . . . .
H23A H 0.080343 0.594570 0.484742 0.089 Uiso 1 1 calc R U . . .
H23B H 0.000332 0.522908 0.405344 0.089 Uiso 1 1 calc R U . . .
H23C H -0.001526 0.674852 0.414249 0.089 Uiso 1 1 calc R U . . .
C24 C 0.0001(4) 0.4502(6) 0.2313(5) 0.078(3) Uani 1 1 d . . . . .
H24A H -0.023293 0.417590 0.276325 0.117 Uiso 1 1 calc R U . . .
H24B H 0.025692 0.379727 0.208159 0.117 Uiso 1 1 calc R U . . .
H24C H -0.049109 0.489821 0.180344 0.117 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 O1 2.229(3) . ?
Ti1 C1 2.351(3) . ?
Ti1 C5 2.356(4) . ?
Ti1 C16 2.372(4) . ?
Ti1 C17 2.386(4) . ?
Ti1 C15 2.393(4) . ?
Ti1 C18 2.426(4) . ?
Ti1 C19 2.429(4) . ?
Ti1 C4 2.448(4) . ?
Ti1 C3 2.455(4) . ?
Ti1 C2 2.458(4) . ?
Ti1 Cl1 2.4657(11) . ?
O1 C11 1.231(4) . ?
C1 C2 1.412(5) . ?
C1 C5 1.418(5) . ?
C1 C6 1.505(5) . ?
C2 C3 1.414(5) . ?
C2 C7 1.490(5) . ?
C3 C4 1.415(6) . ?
C3 C8 1.506(5) . ?
C4 C5 1.418(5) . ?
C4 C9 1.501(5) . ?
C5 C10 1.503(5) . ?
C6 C11 1.497(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
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 O2 1.315(4) . ?
O2 Si1 1.713(3) . ?
Si1 C13 1.838(5) . ?
Si1 C14 1.839(4) . ?
Si1 C12 1.851(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.399(7) . ?
C15 C19 1.411(6) . ?
C15 C20 1.502(6) . ?
C16 C17 1.417(6) . ?
C16 C21 1.494(6) . ?
C17 C18 1.395(6) . ?
C17 C22 1.486(6) . ?
C18 C19 1.406(6) . ?
C18 C23 1.506(5) . ?
C19 C24 1.499(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
O1 Ti1 C1 71.69(11) . . ?
O1 Ti1 C5 82.33(12) . . ?
C1 Ti1 C5 35.07(13) . . ?
O1 Ti1 C16 87.44(13) . . ?
C1 Ti1 C16 158.93(13) . . ?
C5 Ti1 C16 146.98(16) . . ?
O1 Ti1 C17 121.50(13) . . ?
C1 Ti1 C17 164.24(14) . . ?
C5 Ti1 C17 146.77(14) . . ?
C16 Ti1 C17 34.64(15) . . ?
O1 Ti1 C15 79.44(12) . . ?
C1 Ti1 C15 138.27(14) . . ?
C5 Ti1 C15 112.87(16) . . ?
C16 Ti1 C15 34.15(17) . . ?
C17 Ti1 C15 56.93(15) . . ?
O1 Ti1 C18 135.58(12) . . ?
C1 Ti1 C18 142.99(13) . . ?
C5 Ti1 C18 113.14(14) . . ?
C16 Ti1 C18 56.38(13) . . ?
C17 Ti1 C18 33.69(14) . . ?
C15 Ti1 C18 56.14(13) . . ?
O1 Ti1 C19 106.76(13) . . ?
C1 Ti1 C19 131.47(13) . . ?
C5 Ti1 C19 96.57(14) . . ?
C16 Ti1 C19 56.63(15) . . ?
C17 Ti1 C19 56.51(14) . . ?
C15 Ti1 C19 34.02(16) . . ?
C18 Ti1 C19 33.66(14) . . ?
O1 Ti1 C4 116.58(12) . . ?
C1 Ti1 C4 56.71(12) . . ?
C5 Ti1 C4 34.27(13) . . ?
C16 Ti1 C4 140.45(14) . . ?
C17 Ti1 C4 116.78(14) . . ?
C15 Ti1 C4 115.86(16) . . ?
C18 Ti1 C4 86.32(13) . . ?
C19 Ti1 C4 85.40(14) . . ?
O1 Ti1 C3 128.03(11) . . ?
C1 Ti1 C3 56.37(12) . . ?
C5 Ti1 C3 56.84(13) . . ?
C16 Ti1 C3 144.26(14) . . ?
C17 Ti1 C3 109.65(14) . . ?
C15 Ti1 C3 142.44(15) . . ?
C18 Ti1 C3 92.61(13) . . ?
C19 Ti1 C3 108.43(14) . . ?
C4 Ti1 C3 33.54(13) . . ?
O1 Ti1 C2 99.07(11) . . ?
C1 Ti1 C2 34.06(12) . . ?
C5 Ti1 C2 57.21(13) . . ?
C16 Ti1 C2 155.80(16) . . ?
C17 Ti1 C2 130.26(14) . . ?
C15 Ti1 C2 170.03(16) . . ?
C18 Ti1 C2 124.66(13) . . ?
C19 Ti1 C2 140.29(14) . . ?
C4 Ti1 C2 55.86(13) . . ?
C3 Ti1 C2 33.46(12) . . ?
O1 Ti1 Cl1 79.44(8) . . ?
C1 Ti1 Cl1 91.55(9) . . ?
C5 Ti1 Cl1 126.60(10) . . ?
C16 Ti1 Cl1 81.56(12) . . ?
C17 Ti1 Cl1 83.26(10) . . ?
C15 Ti1 Cl1 112.34(14) . . ?
C18 Ti1 Cl1 114.95(11) . . ?
C19 Ti1 Cl1 136.72(10) . . ?
C4 Ti1 Cl1 131.12(10) . . ?
C3 Ti1 Cl1 99.04(10) . . ?
C2 Ti1 Cl1 76.83(9) . . ?
C11 O1 Ti1 120.1(2) . . ?
C2 C1 C5 109.2(3) . . ?
C2 C1 C6 126.5(3) . . ?
C5 C1 C6 124.1(3) . . ?
C2 C1 Ti1 77.2(2) . . ?
C5 C1 Ti1 72.7(2) . . ?
C6 C1 Ti1 112.3(2) . . ?
C1 C2 C3 106.9(3) . . ?
C1 C2 C7 128.4(3) . . ?
C3 C2 C7 124.3(4) . . ?
C1 C2 Ti1 68.8(2) . . ?
C3 C2 Ti1 73.1(2) . . ?
C7 C2 Ti1 129.1(3) . . ?
C2 C3 C4 108.6(3) . . ?
C2 C3 C8 123.1(4) . . ?
C4 C3 C8 127.6(4) . . ?
C2 C3 Ti1 73.4(2) . . ?
C4 C3 Ti1 73.0(2) . . ?
C8 C3 Ti1 127.4(3) . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 C9 124.5(4) . . ?
C5 C4 C9 125.7(4) . . ?
C3 C4 Ti1 73.5(2) . . ?
C5 C4 Ti1 69.3(2) . . ?
C9 C4 Ti1 134.9(3) . . ?
C1 C5 C4 107.0(3) . . ?
C1 C5 C10 125.5(4) . . ?
C4 C5 C10 127.0(4) . . ?
C1 C5 Ti1 72.3(2) . . ?
C4 C5 Ti1 76.4(2) . . ?
C10 C5 Ti1 122.7(3) . . ?
C11 C6 C1 109.5(3) . . ?
C11 C6 H6A 109.8 . . ?
C1 C6 H6A 109.8 . . ?
C11 C6 H6B 109.8 . . ?
C1 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
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 . . ?
O1 C11 O2 122.7(3) . . ?
O1 C11 C6 122.2(3) . . ?
O2 C11 C6 115.1(3) . . ?
C11 O2 Si1 129.0(2) . . ?
O2 Si1 C13 106.28(19) . . ?
O2 Si1 C14 110.38(18) . . ?
C13 Si1 C14 113.4(2) . . ?
O2 Si1 C12 102.24(17) . . ?
C13 Si1 C12 111.9(2) . . ?
C14 Si1 C12 111.9(2) . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C19 108.3(4) . . ?
C16 C15 C20 127.3(6) . . ?
C19 C15 C20 124.2(6) . . ?
C16 C15 Ti1 72.1(2) . . ?
C19 C15 Ti1 74.4(2) . . ?
C20 C15 Ti1 123.2(3) . . ?
C15 C16 C17 108.0(4) . . ?
C15 C16 C21 125.3(5) . . ?
C17 C16 C21 126.3(5) . . ?
C15 C16 Ti1 73.8(2) . . ?
C17 C16 Ti1 73.2(2) . . ?
C21 C16 Ti1 124.6(3) . . ?
C18 C17 C16 107.5(4) . . ?
C18 C17 C22 125.3(5) . . ?
C16 C17 C22 127.1(5) . . ?
C18 C17 Ti1 74.7(2) . . ?
C16 C17 Ti1 72.1(2) . . ?
C22 C17 Ti1 121.6(3) . . ?
C17 C18 C19 109.0(3) . . ?
C17 C18 C23 122.8(4) . . ?
C19 C18 C23 127.2(4) . . ?
C17 C18 Ti1 71.6(2) . . ?
C19 C18 Ti1 73.3(2) . . ?
C23 C18 Ti1 129.9(3) . . ?
C18 C19 C15 107.3(4) . . ?
C18 C19 C24 127.5(5) . . ?
C15 C19 C24 124.1(5) . . ?
C18 C19 Ti1 73.0(2) . . ?
C15 C19 Ti1 71.6(2) . . ?
C24 C19 Ti1 130.3(3) . . ?
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 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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 -2.6(4) . . . . ?
C6 C1 C2 C3 172.0(3) . . . . ?
Ti1 C1 C2 C3 63.7(3) . . . . ?
C5 C1 C2 C7 170.0(4) . . . . ?
C6 C1 C2 C7 -15.4(6) . . . . ?
Ti1 C1 C2 C7 -123.7(4) . . . . ?
C5 C1 C2 Ti1 -66.3(3) . . . . ?
C6 C1 C2 Ti1 108.4(4) . . . . ?
C1 C2 C3 C4 4.2(4) . . . . ?
C7 C2 C3 C4 -168.8(4) . . . . ?
Ti1 C2 C3 C4 65.0(3) . . . . ?
C1 C2 C3 C8 175.0(4) . . . . ?
C7 C2 C3 C8 2.0(6) . . . . ?
Ti1 C2 C3 C8 -124.2(4) . . . . ?
C1 C2 C3 Ti1 -60.8(2) . . . . ?
C7 C2 C3 Ti1 126.2(4) . . . . ?
C2 C3 C4 C5 -4.2(4) . . . . ?
C8 C3 C4 C5 -174.5(4) . . . . ?
Ti1 C3 C4 C5 61.1(3) . . . . ?
C2 C3 C4 C9 161.2(4) . . . . ?
C8 C3 C4 C9 -9.2(7) . . . . ?
Ti1 C3 C4 C9 -133.6(4) . . . . ?
C2 C3 C4 Ti1 -65.2(3) . . . . ?
C8 C3 C4 Ti1 124.4(4) . . . . ?
C2 C1 C5 C4 0.1(4) . . . . ?
C6 C1 C5 C4 -174.7(3) . . . . ?
Ti1 C1 C5 C4 -69.1(3) . . . . ?
C2 C1 C5 C10 -172.9(4) . . . . ?
C6 C1 C5 C10 12.4(6) . . . . ?
Ti1 C1 C5 C10 117.9(4) . . . . ?
C2 C1 C5 Ti1 69.2(3) . . . . ?
C6 C1 C5 Ti1 -105.6(3) . . . . ?
C3 C4 C5 C1 2.5(4) . . . . ?
C9 C4 C5 C1 -162.6(4) . . . . ?
Ti1 C4 C5 C1 66.3(2) . . . . ?
C3 C4 C5 C10 175.3(4) . . . . ?
C9 C4 C5 C10 10.1(6) . . . . ?
Ti1 C4 C5 C10 -120.9(4) . . . . ?
C3 C4 C5 Ti1 -63.8(3) . . . . ?
C9 C4 C5 Ti1 131.1(4) . . . . ?
C2 C1 C6 C11 -107.5(4) . . . . ?
C5 C1 C6 C11 66.4(5) . . . . ?
Ti1 C1 C6 C11 -17.2(4) . . . . ?
Ti1 O1 C11 O2 -167.8(3) . . . . ?
Ti1 O1 C11 C6 12.7(5) . . . . ?
C1 C6 C11 O1 4.3(5) . . . . ?
C1 C6 C11 O2 -175.3(3) . . . . ?
O1 C11 O2 Si1 0.2(6) . . . . ?
C6 C11 O2 Si1 179.7(3) . . . . ?
C11 O2 Si1 C13 -71.2(4) . . . . ?
C11 O2 Si1 C14 52.2(4) . . . . ?
C11 O2 Si1 C12 171.3(4) . . . . ?
C19 C15 C16 C17 0.4(5) . . . . ?
C20 C15 C16 C17 175.7(4) . . . . ?
Ti1 C15 C16 C17 -65.8(3) . . . . ?
C19 C15 C16 C21 -172.6(4) . . . . ?
C20 C15 C16 C21 2.7(7) . . . . ?
Ti1 C15 C16 C21 121.3(4) . . . . ?
C19 C15 C16 Ti1 66.1(3) . . . . ?
C20 C15 C16 Ti1 -118.5(5) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C21 C16 C17 C18 172.1(4) . . . . ?
Ti1 C16 C17 C18 -66.9(3) . . . . ?
C15 C16 C17 C22 -177.3(4) . . . . ?
C21 C16 C17 C22 -4.5(7) . . . . ?
Ti1 C16 C17 C22 116.5(4) . . . . ?
C15 C16 C17 Ti1 66.1(3) . . . . ?
C21 C16 C17 Ti1 -121.0(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C22 C17 C18 C19 177.6(4) . . . . ?
Ti1 C17 C18 C19 -64.2(3) . . . . ?
C16 C17 C18 C23 -168.7(4) . . . . ?
C22 C17 C18 C23 7.9(6) . . . . ?
Ti1 C17 C18 C23 126.1(4) . . . . ?
C16 C17 C18 Ti1 65.2(3) . . . . ?
C22 C17 C18 Ti1 -118.2(4) . . . . ?
C17 C18 C19 C15 -0.7(5) . . . . ?
C23 C18 C19 C15 168.3(4) . . . . ?
Ti1 C18 C19 C15 -63.9(3) . . . . ?
C17 C18 C19 C24 -168.7(4) . . . . ?
C23 C18 C19 C24 0.4(7) . . . . ?
Ti1 C18 C19 C24 128.2(5) . . . . ?
C17 C18 C19 Ti1 63.1(3) . . . . ?
C23 C18 C19 Ti1 -127.8(4) . . . . ?
C16 C15 C19 C18 0.2(5) . . . . ?
C20 C15 C19 C18 -175.3(4) . . . . ?
Ti1 C15 C19 C18 64.8(3) . . . . ?
C16 C15 C19 C24 168.7(4) . . . . ?
C20 C15 C19 C24 -6.8(7) . . . . ?
Ti1 C15 C19 C24 -126.7(4) . . . . ?
C16 C15 C19 Ti1 -64.6(3) . . . . ?
C20 C15 C19 Ti1 119.9(4) . . . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.089



