#------------------------------------------------------------------------------
#$Date: 2022-06-11 01:47:48 +0300 (Sat, 11 Jun 2022) $
#$Revision: 275964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710466.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710466
loop_
_publ_author_name
'Pinkas, Jiri'
'Gyepes, Róbert'
'Polášek, Miroslav'
'Mach, Karel'
'Horacek, Michal'
_publ_section_title
;
 Reactions of permethyltitanocene tucked-in derivatives with carbon
 dioxide
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01344D
_journal_year                    2022
_chemical_formula_moiety         'C24 H38 Cl O2 Si Ti'
_chemical_formula_sum            'C24 H38 Cl O2 Si Ti'
_chemical_formula_weight         469.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.152(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0003(10)
_cell_length_b                   10.4835(6)
_cell_length_c                   15.7604(10)
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5599
_cell_measurement_theta_min      2.2981
_cell_volume                     2448.5(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1586
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.380
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.772
_exptl_crystal_size_mid          0.604
_exptl_crystal_size_min          0.436
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+9.5032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5075
_reflns_number_total             5635
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01344d3.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710466
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.803
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'
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 . . .
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'
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_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_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) . . . . ?
