#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:20:36 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/53/4135351.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_4135351
loop_
_publ_author_name
'Hu, Shaowei'
'Shima, Takanori'
'Hou, Zhaomin'
_publ_section_title
;
 Hydrodeoxygenative Cyclotetramerization of Carbon Monoxide by a
 Trinuclear Titanium Polyhydride Complex.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19889
_journal_page_last               19894
_journal_paper_doi               10.1021/jacs.0c10403
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C39 H68 O3 Si3 Ti3'
_chemical_formula_weight         812.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-10 # Formatted by publCIF

;
_cell_angle_alpha                98.8670(10)
_cell_angle_beta                 102.0890(10)
_cell_angle_gamma                113.8540(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3762(3)
_cell_length_b                   12.0964(3)
_cell_length_c                   18.5162(5)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.59
_cell_volume                     2195.93(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38362
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.043
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_min         1.955
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.7067
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²+3.1640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6443
_reflns_number_total             7759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c10403_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4135351--4135354.cif.'
_cod_database_code               4135351
_shelx_shelxl_version_number     2016/6
_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   0.882
_shelx_estimated_absorpt_t_max   0.938
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C -0.0612(3) 0.4107(3) 0.27315(17) 0.0296(6) Uani 1 1 d . . . . .
C2 C -0.1343(3) 0.2870(3) 0.28279(18) 0.0342(7) Uani 1 1 d . . . . .
C3 C -0.1905(3) 0.1998(3) 0.2112(2) 0.0396(7) Uani 1 1 d . . . . .
C4 C -0.1591(3) 0.2653(3) 0.15483(19) 0.0395(7) Uani 1 1 d . . . . .
C5 C -0.0819(3) 0.3938(3) 0.19221(17) 0.0318(6) Uani 1 1 d . . . . .
C6 C -0.1485(4) 0.2559(3) 0.3570(2) 0.0496(9) Uani 1 1 d . . . . .
H6A H -0.221712 0.173809 0.346480 0.074 Uiso 1 1 calc R U . . .
H6B H -0.166428 0.316511 0.386570 0.074 Uiso 1 1 calc R U . . .
H6C H -0.066545 0.257689 0.385358 0.074 Uiso 1 1 calc R U . . .
C7 C -0.2735(4) 0.0603(3) 0.1953(3) 0.0578(10) Uani 1 1 d . . . . .
H7A H -0.248982 0.033872 0.239970 0.087 Uiso 1 1 calc R U . . .
H7B H -0.257225 0.017853 0.153135 0.087 Uiso 1 1 calc R U . . .
H7C H -0.367386 0.040235 0.182628 0.087 Uiso 1 1 calc R U . . .
C8 C -0.2112(4) 0.2064(4) 0.0695(2) 0.0596(10) Uani 1 1 d . . . . .
H8A H -0.291514 0.213630 0.048369 0.089 Uiso 1 1 calc R U . . .
H8B H -0.231329 0.119352 0.059602 0.089 Uiso 1 1 calc R U . . .
H8C H -0.143941 0.248555 0.046244 0.089 Uiso 1 1 calc R U . . .
C9 C -0.0332(4) 0.4949(3) 0.15215(19) 0.0437(8) Uani 1 1 d . . . . .
H9A H -0.056707 0.457397 0.098321 0.065 Uiso 1 1 calc R U . . .
H9B H 0.062931 0.542802 0.172764 0.065 Uiso 1 1 calc R U . . .
H9C H -0.074658 0.549077 0.159768 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1622(4) 0.6859(3) 0.3237(2) 0.0600(10) Uani 1 1 d . . . . .
H10A H 0.215163 0.654547 0.301224 0.090 Uiso 1 1 calc R U . . .
H10B H 0.220114 0.754822 0.368030 0.090 Uiso 1 1 calc R U . . .
H10C H 0.115603 0.713862 0.286994 0.090 Uiso 1 1 calc R U . . .
C11 C -0.0822(4) 0.6118(4) 0.3823(3) 0.0733(13) Uani 1 1 d . . . . .
H11A H -0.120868 0.640105 0.342306 0.110 Uiso 1 1 calc R U . . .
H11B H -0.034611 0.679446 0.428272 0.110 Uiso 1 1 calc R U . . .
H11C H -0.152451 0.543351 0.391578 0.110 Uiso 1 1 calc R U . . .
C12 C 0.1356(4) 0.5305(4) 0.4362(2) 0.0626(10) Uani 1 1 d . . . . .
H12A H 0.074581 0.468885 0.455046 0.094 Uiso 1 1 calc R U . . .
H12B H 0.187462 0.607417 0.476085 0.094 Uiso 1 1 calc R U . . .
H12C H 0.195003 0.500645 0.420309 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2453(3) 0.0547(3) 0.37890(18) 0.0347(7) Uani 1 1 d . . . . .
C14 C 0.3040(4) 0.0260(3) 0.3212(2) 0.0420(8) Uani 1 1 d . . . . .
C15 C 0.2003(4) -0.0496(3) 0.2535(2) 0.0472(9) Uani 1 1 d . . . . .
C16 C 0.0757(4) -0.0707(3) 0.26641(19) 0.0446(8) Uani 1 1 d . . . . .
C17 C 0.1026(3) -0.0087(3) 0.34287(18) 0.0357(7) Uani 1 1 d . . . . .
C18 C 0.4510(4) 0.0653(5) 0.3311(3) 0.0672(12) Uani 1 1 d . . . . .
H18A H 0.464645 0.051826 0.281708 0.101 Uiso 1 1 calc R U . . .
H18B H 0.479991 0.016622 0.359996 0.101 Uiso 1 1 calc R U . . .
H18C H 0.502357 0.152640 0.357975 0.101 Uiso 1 1 calc R U . . .
C19 C 0.2144(6) -0.1100(4) 0.1801(3) 0.0816(15) Uani 1 1 d . . . . .
H19A H 0.305980 -0.067889 0.179648 0.122 Uiso 1 1 calc R U . . .
H19B H 0.155885 -0.103746 0.137022 0.122 Uiso 1 1 calc R U . . .
H19C H 0.190146 -0.196773 0.177025 0.122 Uiso 1 1 calc R U . . .
C20 C -0.0626(5) -0.1543(4) 0.2100(2) 0.0704(12) Uani 1 1 d . . . . .
H20A H -0.090922 -0.238957 0.213779 0.106 Uiso 1 1 calc R U . . .
H20B H -0.058994 -0.151576 0.158885 0.106 Uiso 1 1 calc R U . . .
H20C H -0.125549 -0.125551 0.221353 0.106 Uiso 1 1 calc R U . . .
C21 C -0.0052(3) -0.0125(3) 0.3793(2) 0.0459(8) Uani 1 1 d . . . . .
H21A H -0.082233 -0.021249 0.341164 0.069 Uiso 1 1 calc R U . . .
H21B H 0.028997 0.063809 0.418860 0.069 Uiso 1 1 calc R U . . .
H21C H -0.030936 -0.082540 0.401184 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2691(5) 0.2544(5) 0.5141(3) 0.0794(14) Uani 1 1 d . . . . .
H22A H 0.303096 0.321223 0.490447 0.119 Uiso 1 1 calc R U . . .
H22B H 0.303981 0.287121 0.568814 0.119 Uiso 1 1 calc R U . . .
H22C H 0.172453 0.217471 0.498892 0.119 Uiso 1 1 calc R U . . .
C23 C 0.2654(5) 0.0082(5) 0.5351(2) 0.0752(13) Uani 1 1 d . . . . .
H23A H 0.168735 -0.034033 0.519925 0.113 Uiso 1 1 calc R U . . .
H23B H 0.299604 0.045897 0.589443 0.113 Uiso 1 1 calc R U . . .
H23C H 0.298796 -0.051207 0.522405 0.113 Uiso 1 1 calc R U . . .
C24 C 0.5092(5) 0.2080(7) 0.5150(3) 0.110(2) Uani 1 1 d . . . . .
H24A H 0.539121 0.145577 0.503221 0.165 Uiso 1 1 calc R U . . .
H24B H 0.542158 0.245740 0.569299 0.165 Uiso 1 1 calc R U . . .
H24C H 0.543067 0.271251 0.488889 0.165 Uiso 1 1 calc R U . . .
C25 C 0.3903(3) 0.4478(3) 0.11775(17) 0.0336(7) Uani 1 1 d . . . . .
C26 C 0.2708(3) 0.3480(3) 0.06329(17) 0.0323(6) Uani 1 1 d . . . . .
C27 C 0.2811(3) 0.2353(3) 0.05983(19) 0.0392(7) Uani 1 1 d . . . . .
C28 C 0.4048(3) 0.2618(3) 0.1111(2) 0.0444(8) Uani 1 1 d . . . . .
C29 C 0.4728(3) 0.3905(3) 0.1470(2) 0.0456(8) Uani 1 1 d . . . . .
C30 C 0.1544(4) 0.3566(4) 0.0142(2) 0.0553(9) Uani 1 1 d . . . . .
H30A H 0.177662 0.385949 -0.028567 0.083 Uiso 1 1 calc R U . . .
H30B H 0.132728 0.414130 0.043753 0.083 Uiso 1 1 calc R U . . .
H30C H 0.077818 0.275300 -0.004163 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1822(5) 0.1094(3) 0.0055(2) 0.0676(12) Uani 1 1 d . . . . .
H31A H 0.202396 0.102485 -0.042281 0.101 Uiso 1 1 calc R U . . .
H31B H 0.092524 0.101122 -0.003050 0.101 Uiso 1 1 calc R U . . .
H31C H 0.188714 0.044253 0.027341 0.101 Uiso 1 1 calc R U . . .
C32 C 0.4585(5) 0.1690(5) 0.1242(3) 0.0840(16) Uani 1 1 d . . . . .
H32A H 0.518540 0.172011 0.094137 0.126 Uiso 1 1 calc R U . . .
H32B H 0.384900 0.086090 0.109175 0.126 Uiso 1 1 calc R U . . .
H32C H 0.506339 0.189704 0.177465 0.126 Uiso 1 1 calc R U . . .
C33 C 0.6132(4) 0.4554(6) 0.2026(3) 0.0896(16) Uani 1 1 d . . . . .
H33A H 0.627166 0.399242 0.230841 0.134 Uiso 1 1 calc R U . . .
H33B H 0.623768 0.528632 0.237553 0.134 Uiso 1 1 calc R U . . .
H33C H 0.677944 0.479661 0.174942 0.134 Uiso 1 1 calc R U . . .
C34 C 0.5101(7) 0.7011(5) 0.2413(3) 0.117(3) Uani 1 1 d . . . . .
H34A H 0.593145 0.699399 0.264076 0.175 Uiso 1 1 calc R U . . .
H34B H 0.444336 0.658909 0.265448 0.175 Uiso 1 1 calc R U . . .
H34C H 0.525036 0.786482 0.248109 0.175 Uiso 1 1 calc R U . . .
C35 C 0.5817(5) 0.6819(4) 0.0909(3) 0.0830(16) Uani 1 1 d . . . . .
H35A H 0.652862 0.661249 0.110893 0.124 Uiso 1 1 calc R U . . .
H35B H 0.616804 0.771350 0.101322 0.124 Uiso 1 1 calc R U . . .
H35C H 0.544780 0.644957 0.036535 0.124 Uiso 1 1 calc R U . . .
C36 C 0.3107(6) 0.6589(5) 0.0911(4) 0.103(2) Uani 1 1 d . . . . .
H36A H 0.345411 0.748229 0.100893 0.155 Uiso 1 1 calc R U . . .
H36B H 0.237271 0.626690 0.112161 0.155 Uiso 1 1 calc R U . . .
H36C H 0.279520 0.621432 0.036852 0.155 Uiso 1 1 calc R U . . .
C37 C 0.4512(5) 0.3928(5) 0.3500(3) 0.0986(18) Uani 1 1 d . . . . .
H37A H 0.399313 0.428994 0.369614 0.148 Uiso 1 1 calc R U . . .
H37B H 0.520620 0.454949 0.336066 0.148 Uiso 1 1 calc R U . . .
H37C H 0.491423 0.363350 0.388676 0.148 Uiso 1 1 calc R U . . .
C38 C 0.0599(4) 0.1851(4) 0.1445(3) 0.0661(12) Uani 1 1 d . . . . .
H38 H 0.001961 0.162137 0.091916 0.079 Uiso 1 1 calc R U . . .
C39 C 0.1206(4) 0.1228(5) 0.1705(3) 0.0747(14) Uani 1 1 d . . . . .
H39 H 0.119240 0.053334 0.134702 0.090 Uiso 1 1 calc R U . . .
O3 O 0.1107(3) 0.2377(2) 0.31684(14) 0.0504(6) Uani 1 1 d . . . . .
O2 O 0.2156(2) 0.42042(19) 0.23600(13) 0.0393(5) Uani 1 1 d . . . . .
O1 O 0.3635(2) 0.2881(2) 0.28284(13) 0.0410(5) Uani 1 1 d . . . . .
Si1 Si 0.03717(9) 0.55866(8) 0.35243(5) 0.0388(2) Uani 1 1 d . . . . .
Si2 Si 0.32262(11) 0.13355(11) 0.48343(6) 0.0528(3) Uani 1 1 d . . . . .
Si3 Si 0.44769(12) 0.62031(9) 0.13709(6) 0.0552(3) Uani 1 1 d . . . . .
Ti1 Ti 0.05307(5) 0.29945(5) 0.23927(3) 0.03096(14) Uani 1 1 d . . . . .
Ti2 Ti 0.19596(5) 0.15048(5) 0.28326(3) 0.03173(14) Uani 1 1 d . . . . .
Ti3 Ti 0.27613(5) 0.31810(5) 0.18644(3) 0.03034(14) Uani 1 1 d . . . . .
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'
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
C5 C1 C2 105.9(3) . . ?
C5 C1 Si1 128.8(2) . . ?
C2 C1 Si1 125.3(2) . . ?
C5 C1 Ti1 73.74(15) . . ?
C2 C1 Ti1 74.69(15) . . ?
Si1 C1 Ti1 117.19(13) . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 C6 125.0(3) . . ?
C1 C2 C6 126.3(3) . . ?
C3 C2 Ti1 74.72(16) . . ?
C1 C2 Ti1 69.52(15) . . ?
C6 C2 Ti1 121.8(2) . . ?
C2 C3 C4 108.4(3) . . ?
C2 C3 C7 126.2(3) . . ?
C4 C3 C7 125.4(3) . . ?
C2 C3 Ti1 71.63(16) . . ?
C4 C3 Ti1 72.55(17) . . ?
C7 C3 Ti1 123.0(2) . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 C8 126.6(3) . . ?
C3 C4 C8 125.0(3) . . ?
C5 C4 Ti1 70.71(17) . . ?
C3 C4 Ti1 73.31(18) . . ?
C8 C4 Ti1 125.8(2) . . ?
C4 C5 C1 108.8(3) . . ?
C4 C5 C9 124.5(3) . . ?
C1 C5 C9 126.8(3) . . ?
C4 C5 Ti1 75.12(17) . . ?
C1 C5 Ti1 70.57(15) . . ?
C9 C5 Ti1 121.5(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 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 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C17 C13 C14 105.7(3) . . ?
C17 C13 Si2 122.8(2) . . ?
C14 C13 Si2 130.9(2) . . ?
C17 C13 Ti2 72.40(16) . . ?
C14 C13 Ti2 73.94(17) . . ?
Si2 C13 Ti2 125.50(15) . . ?
C15 C14 C13 108.6(3) . . ?
C15 C14 C18 124.5(3) . . ?
C13 C14 C18 126.8(3) . . ?
C15 C14 Ti2 74.13(18) . . ?
C13 C14 Ti2 70.71(16) . . ?
C18 C14 Ti2 122.7(2) . . ?
C14 C15 C16 108.6(3) . . ?
C14 C15 C19 126.8(4) . . ?
C16 C15 C19 124.4(4) . . ?
C14 C15 Ti2 72.10(18) . . ?
C16 C15 Ti2 71.89(18) . . ?
C19 C15 Ti2 126.2(2) . . ?
C17 C16 C15 107.9(3) . . ?
C17 C16 C20 125.9(3) . . ?
C15 C16 C20 126.1(3) . . ?
C17 C16 Ti2 71.31(17) . . ?
C15 C16 Ti2 73.96(19) . . ?
C20 C16 Ti2 124.3(3) . . ?
C16 C17 C13 109.2(3) . . ?
C16 C17 C21 123.8(3) . . ?
C13 C17 C21 127.0(3) . . ?
C16 C17 Ti2 74.36(17) . . ?
C13 C17 Ti2 72.18(16) . . ?
C21 C17 Ti2 120.5(2) . . ?
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 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C29 105.8(3) . . ?
C26 C25 Si3 128.8(2) . . ?
C29 C25 Si3 124.6(2) . . ?
C26 C25 Ti3 73.23(16) . . ?
C29 C25 Ti3 73.54(17) . . ?
Si3 C25 Ti3 126.03(14) . . ?
C27 C26 C25 108.6(3) . . ?
C27 C26 C30 123.5(3) . . ?
C25 C26 C30 127.9(3) . . ?
C27 C26 Ti3 75.58(17) . . ?
C25 C26 Ti3 71.22(16) . . ?
C30 C26 Ti3 121.4(2) . . ?
C28 C27 C26 108.5(3) . . ?
C28 C27 C31 125.4(3) . . ?
C26 C27 C31 126.0(3) . . ?
C28 C27 Ti3 73.55(18) . . ?
C26 C27 Ti3 70.18(16) . . ?
C31 C27 Ti3 126.1(2) . . ?
C29 C28 C27 108.5(3) . . ?
C29 C28 C32 125.3(4) . . ?
C27 C28 C32 126.2(4) . . ?
C29 C28 Ti3 70.49(18) . . ?
C27 C28 Ti3 72.89(17) . . ?
C32 C28 Ti3 123.9(2) . . ?
C28 C29 C25 108.7(3) . . ?
C28 C29 C33 123.8(4) . . ?
C25 C29 C33 127.4(4) . . ?
C28 C29 Ti3 75.68(18) . . ?
C25 C29 Ti3 70.67(16) . . ?
C33 C29 Ti3 122.9(3) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 Ti1 107.3(4) . . ?
C39 C38 Ti3 74.3(3) . . ?
Ti1 C38 Ti3 82.80(15) . . ?
C39 C38 H38 124.8 . . ?
Ti1 C38 H38 124.8 . . ?
Ti3 C38 H38 124.8 . . ?
C38 C39 Ti2 121.3(5) . . ?
C38 C39 Ti3 71.9(3) . . ?
Ti2 C39 Ti3 86.63(17) . . ?
C38 C39 H39 119.1 . . ?
Ti2 C39 H39 119.1 . . ?
Ti3 C39 H39 119.1 . . ?
Ti2 O3 Ti1 108.42(12) . . ?
Ti1 O2 Ti3 99.93(10) . . ?
C37 O1 Ti2 122.6(3) . . ?
C37 O1 Ti3 120.3(3) . . ?
Ti2 O1 Ti3 94.12(9) . . ?
C10 Si1 C11 109.4(2) . . ?
C10 Si1 C1 112.35(16) . . ?
C11 Si1 C1 108.85(17) . . ?
C10 Si1 C12 106.49(19) . . ?
C11 Si1 C12 109.6(2) . . ?
C1 Si1 C12 110.09(16) . . ?
C24 Si2 C22 108.1(3) . . ?
C24 Si2 C13 113.9(2) . . ?
C22 Si2 C13 112.01(17) . . ?
C24 Si2 C23 106.5(3) . . ?
C22 Si2 C23 109.2(2) . . ?
C13 Si2 C23 106.98(19) . . ?
C35 Si3 C34 111.0(3) . . ?
C35 Si3 C25 106.76(18) . . ?
C34 Si3 C25 112.8(2) . . ?
C35 Si3 C36 106.1(3) . . ?
C34 Si3 C36 107.8(3) . . ?
C25 Si3 C36 112.2(2) . . ?
O3 Ti1 O2 101.41(11) . . ?
O3 Ti1 C38 100.82(17) . . ?
O2 Ti1 C38 85.93(13) . . ?
O3 Ti1 C1 112.39(10) . . ?
O2 Ti1 C1 104.75(10) . . ?
C38 Ti1 C1 141.77(16) . . ?
O3 Ti1 C5 147.09(10) . . ?
O2 Ti1 C5 97.01(10) . . ?
C38 Ti1 C5 107.53(16) . . ?
C1 Ti1 C5 35.69(10) . . ?
O3 Ti1 C2 90.97(10) . . ?
O2 Ti1 C2 139.17(10) . . ?
C38 Ti1 C2 130.04(14) . . ?
C1 Ti1 C2 35.79(10) . . ?
C5 Ti1 C2 57.96(10) . . ?
O3 Ti1 C4 137.61(12) . . ?
O2 Ti1 C4 120.96(11) . . ?
C38 Ti1 C4 84.52(15) . . ?
C1 Ti1 C4 58.29(10) . . ?
C5 Ti1 C4 34.17(10) . . ?
C2 Ti1 C4 56.78(11) . . ?
O3 Ti1 C3 103.83(11) . . ?
O2 Ti1 C3 153.62(10) . . ?
C38 Ti1 C3 96.69(14) . . ?
C1 Ti1 C3 58.18(10) . . ?
C5 Ti1 C3 57.10(10) . . ?
C2 Ti1 C3 33.65(11) . . ?
C4 Ti1 C3 34.14(11) . . ?
O3 Ti1 Ti3 89.95(7) . . ?
O2 Ti1 Ti3 40.04(6) . . ?
C38 Ti1 Ti3 50.24(11) . . ?
C1 Ti1 Ti3 143.21(7) . . ?
C5 Ti1 Ti3 121.04(7) . . ?
C2 Ti1 Ti3 178.94(7) . . ?
C4 Ti1 Ti3 122.67(8) . . ?
C3 Ti1 Ti3 146.45(8) . . ?
O3 Ti1 Ti2 35.59(7) . . ?
O2 Ti1 Ti2 87.82(7) . . ?
C38 Ti1 Ti2 67.06(15) . . ?
C1 Ti1 Ti2 147.97(8) . . ?
C5 Ti1 Ti2 172.57(8) . . ?
C2 Ti1 Ti2 121.04(7) . . ?
C4 Ti1 Ti2 138.46(8) . . ?
C3 Ti1 Ti2 117.45(8) . . ?
Ti3 Ti1 Ti2 60.012(17) . . ?
O3 Ti2 O1 100.72(10) . . ?
O3 Ti2 C39 98.28(19) . . ?
O1 Ti2 C39 89.61(13) . . ?
O3 Ti2 C13 106.95(10) . . ?
O1 Ti2 C13 109.22(10) . . ?
C39 Ti2 C13 144.50(19) . . ?
O3 Ti2 C17 93.33(10) . . ?
O1 Ti2 C17 144.64(10) . . ?
C39 Ti2 C17 120.44(15) . . ?
C13 Ti2 C17 35.43(11) . . ?
O3 Ti2 C16 113.42(12) . . ?
O1 Ti2 C16 145.66(11) . . ?
C39 Ti2 C16 89.10(17) . . ?
C13 Ti2 C16 58.25(12) . . ?
C17 Ti2 C16 34.33(11) . . ?
O3 Ti2 C14 142.18(11) . . ?
O1 Ti2 C14 93.64(10) . . ?
C39 Ti2 C14 116.8(2) . . ?
C13 Ti2 C14 35.35(10) . . ?
C17 Ti2 C14 57.65(11) . . ?
C16 Ti2 C14 56.98(12) . . ?
O3 Ti2 C15 147.30(12) . . ?
O1 Ti2 C15 111.51(11) . . ?
C39 Ti2 C15 87.6(2) . . ?
C13 Ti2 C15 57.80(11) . . ?
C17 Ti2 C15 56.91(11) . . ?
C16 Ti2 C15 34.15(12) . . ?
C14 Ti2 C15 33.77(12) . . ?
O3 Ti2 Ti3 88.27(7) . . ?
O1 Ti2 Ti3 43.64(6) . . ?
C39 Ti2 Ti3 49.99(13) . . ?
C13 Ti2 Ti3 152.02(8) . . ?
C17 Ti2 Ti3 170.43(8) . . ?
C16 Ti2 Ti3 137.08(8) . . ?
C14 Ti2 Ti3 124.57(8) . . ?
C15 Ti2 Ti3 118.81(8) . . ?
O3 Ti2 Ti1 35.99(7) . . ?
O1 Ti2 Ti1 88.54(7) . . ?
C39 Ti2 Ti1 64.31(18) . . ?
C13 Ti2 Ti1 142.61(7) . . ?
C17 Ti2 Ti1 119.91(8) . . ?
C16 Ti2 Ti1 121.30(9) . . ?
C14 Ti2 Ti1 177.55(8) . . ?
C15 Ti2 Ti1 145.83(10) . . ?
Ti3 Ti2 Ti1 57.859(16) . . ?
O2 Ti3 O1 94.84(10) . . ?
O2 Ti3 C38 82.84(12) . . ?
O1 Ti3 C38 109.46(16) . . ?
O2 Ti3 C39 104.80(17) . . ?
O1 Ti3 C39 82.08(12) . . ?
C38 Ti3 C39 33.85(16) . . ?
O2 Ti3 C25 99.91(10) . . ?
O1 Ti3 C25 125.35(10) . . ?
C38 Ti3 C25 124.39(16) . . ?
C39 Ti3 C25 141.15(14) . . ?
O2 Ti3 C26 108.73(10) . . ?
O1 Ti3 C26 150.96(10) . . ?
C38 Ti3 C26 90.57(16) . . ?
C39 Ti3 C26 107.01(13) . . ?
C25 Ti3 C26 35.54(10) . . ?
O2 Ti3 C29 125.00(11) . . ?
O1 Ti3 C29 94.69(11) . . ?
C38 Ti3 C29 141.96(15) . . ?
C39 Ti3 C29 130.15(18) . . ?
C25 Ti3 C29 35.79(11) . . ?
C26 Ti3 C29 58.06(11) . . ?
O2 Ti3 C27 140.94(11) . . ?
O1 Ti3 C27 124.17(10) . . ?
C38 Ti3 C27 85.38(14) . . ?
C39 Ti3 C27 84.39(15) . . ?
C25 Ti3 C27 57.96(10) . . ?
C26 Ti3 C27 34.24(10) . . ?
C29 Ti3 C27 56.60(12) . . ?
O2 Ti3 C28 157.39(10) . . ?
O1 Ti3 C28 95.23(11) . . ?
C38 Ti3 C28 112.56(14) . . ?
C39 Ti3 C28 96.61(17) . . ?
C25 Ti3 C28 57.95(11) . . ?
C26 Ti3 C28 56.87(11) . . ?
C29 Ti3 C28 33.83(12) . . ?
C27 Ti3 C28 33.56(12) . . ?
O2 Ti3 Ti1 40.03(6) . . ?
O1 Ti3 Ti1 91.12(6) . . ?
C38 Ti3 Ti1 46.96(10) . . ?
C39 Ti3 Ti1 64.82(15) . . ?
C25 Ti3 Ti1 131.48(8) . . ?
C26 Ti3 Ti1 117.81(7) . . ?
C29 Ti3 Ti1 164.57(9) . . ?
C27 Ti3 Ti1 129.88(8) . . ?
C28 Ti3 Ti1 159.37(9) . . ?
O2 Ti3 Ti2 89.64(7) . . ?
O1 Ti3 Ti2 42.24(6) . . ?
C38 Ti3 Ti2 67.22(14) . . ?
C39 Ti3 Ti2 43.37(11) . . ?
C25 Ti3 Ti2 165.58(8) . . ?
C26 Ti3 Ti2 149.55(8) . . ?
C29 Ti3 Ti2 129.90(9) . . ?
C27 Ti3 Ti2 119.46(8) . . ?
C28 Ti3 Ti2 111.27(8) . . ?
Ti1 Ti3 Ti2 62.129(17) . . ?
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
C1 C5 1.436(4) . ?
C1 C2 1.449(4) . ?
C1 Si1 1.869(3) . ?
C1 Ti1 2.321(3) . ?
C2 C3 1.395(5) . ?
C2 C6 1.503(4) . ?
C2 Ti1 2.390(3) . ?
C3 C4 1.424(5) . ?
C3 C7 1.506(4) . ?
C3 Ti1 2.429(3) . ?
C4 C5 1.406(4) . ?
C4 C8 1.508(5) . ?
C4 Ti1 2.420(3) . ?
C5 C9 1.502(4) . ?
C5 Ti1 2.363(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 Si1 1.864(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 Si1 1.863(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 Si1 1.876(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C17 1.432(4) . ?
C13 C14 1.442(4) . ?
C13 Si2 1.862(3) . ?
C13 Ti2 2.353(3) . ?
C14 C15 1.399(5) . ?
C14 C18 1.502(5) . ?
C14 Ti2 2.395(3) . ?
C15 C16 1.414(5) . ?
C15 C19 1.512(5) . ?
C15 Ti2 2.421(3) . ?
C16 C17 1.402(5) . ?
C16 C20 1.513(5) . ?
C16 Ti2 2.394(3) . ?
C17 C21 1.507(4) . ?
C17 Ti2 2.355(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Si2 1.855(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si2 1.884(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 Si2 1.852(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.430(4) . ?
C25 C29 1.443(5) . ?
C25 Si3 1.865(3) . ?
C25 Ti3 2.329(3) . ?
C26 C27 1.409(4) . ?
C26 C30 1.493(5) . ?
C26 Ti3 2.356(3) . ?
C27 C28 1.402(5) . ?
C27 C31 1.504(5) . ?
C27 Ti3 2.425(3) . ?
C28 C29 1.398(5) . ?
C28 C32 1.506(5) . ?
C28 Ti3 2.433(3) . ?
C29 C33 1.509(5) . ?
C29 Ti3 2.367(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 Si3 1.862(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 Si3 1.853(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 Si3 1.877(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O1 1.456(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.292(6) . ?
C38 Ti1 2.096(4) . ?
C38 Ti3 2.204(4) . ?
C38 H38 0.9800 . ?
C39 Ti2 2.002(4) . ?
C39 Ti3 2.233(5) . ?
C39 H39 0.9800 . ?
O3 Ti2 1.822(2) . ?
O3 Ti1 1.839(2) . ?
O2 Ti1 1.858(2) . ?
O2 Ti3 1.858(2) . ?
O1 Ti2 1.961(2) . ?
O1 Ti3 2.013(2) . ?
Ti1 Ti3 2.8446(7) . ?
Ti1 Ti2 2.9698(7) . ?
Ti2 Ti3 2.9098(7) . ?
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 2.7(3) . . . . ?
Si1 C1 C2 C3 -177.7(2) . . . . ?
Ti1 C1 C2 C3 -65.0(2) . . . . ?
C5 C1 C2 C6 -177.2(3) . . . . ?
Si1 C1 C2 C6 2.3(4) . . . . ?
Ti1 C1 C2 C6 115.1(3) . . . . ?
C5 C1 C2 Ti1 67.67(18) . . . . ?
Si1 C1 C2 Ti1 -112.8(2) . . . . ?
C1 C2 C3 C4 -2.0(3) . . . . ?
C6 C2 C3 C4 177.9(3) . . . . ?
Ti1 C2 C3 C4 -63.6(2) . . . . ?
C1 C2 C3 C7 179.5(3) . . . . ?
C6 C2 C3 C7 -0.6(5) . . . . ?
Ti1 C2 C3 C7 117.9(3) . . . . ?
C1 C2 C3 Ti1 61.62(19) . . . . ?
C6 C2 C3 Ti1 -118.4(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C7 C3 C4 C5 179.0(3) . . . . ?
Ti1 C3 C4 C5 -62.5(2) . . . . ?
C2 C3 C4 C8 -174.5(3) . . . . ?
C7 C3 C4 C8 4.0(5) . . . . ?
Ti1 C3 C4 C8 122.4(3) . . . . ?
C2 C3 C4 Ti1 63.1(2) . . . . ?
C7 C3 C4 Ti1 -118.4(3) . . . . ?
C3 C4 C5 C1 1.2(3) . . . . ?
C8 C4 C5 C1 176.2(3) . . . . ?
Ti1 C4 C5 C1 -63.01(19) . . . . ?
C3 C4 C5 C9 -177.6(3) . . . . ?
C8 C4 C5 C9 -2.6(5) . . . . ?
Ti1 C4 C5 C9 118.2(3) . . . . ?
C3 C4 C5 Ti1 64.2(2) . . . . ?
C8 C4 C5 Ti1 -120.8(3) . . . . ?
C2 C1 C5 C4 -2.4(3) . . . . ?
Si1 C1 C5 C4 178.1(2) . . . . ?
Ti1 C1 C5 C4 66.0(2) . . . . ?
C2 C1 C5 C9 176.3(3) . . . . ?
Si1 C1 C5 C9 -3.2(4) . . . . ?
Ti1 C1 C5 C9 -115.3(3) . . . . ?
C2 C1 C5 Ti1 -68.34(18) . . . . ?
Si1 C1 C5 Ti1 112.1(2) . . . . ?
C17 C13 C14 C15 1.0(3) . . . . ?
Si2 C13 C14 C15 171.7(2) . . . . ?
Ti2 C13 C14 C15 -64.9(2) . . . . ?
C17 C13 C14 C18 -177.1(3) . . . . ?
Si2 C13 C14 C18 -6.4(5) . . . . ?
Ti2 C13 C14 C18 117.0(3) . . . . ?
C17 C13 C14 Ti2 65.94(19) . . . . ?
Si2 C13 C14 Ti2 -123.4(3) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C18 C14 C15 C16 177.8(3) . . . . ?
Ti2 C14 C15 C16 -63.0(2) . . . . ?
C13 C14 C15 C19 -175.1(3) . . . . ?
C18 C14 C15 C19 3.1(5) . . . . ?
Ti2 C14 C15 C19 122.2(4) . . . . ?
C13 C14 C15 Ti2 62.7(2) . . . . ?
C18 C14 C15 Ti2 -119.1(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C19 C15 C16 C17 174.4(3) . . . . ?
Ti2 C15 C16 C17 -63.7(2) . . . . ?
C14 C15 C16 C20 -175.8(3) . . . . ?
C19 C15 C16 C20 -0.9(6) . . . . ?
Ti2 C15 C16 C20 121.1(4) . . . . ?
C14 C15 C16 Ti2 63.2(2) . . . . ?
C19 C15 C16 Ti2 -121.9(3) . . . . ?
C15 C16 C17 C13 1.2(3) . . . . ?
C20 C16 C17 C13 176.4(3) . . . . ?
Ti2 C16 C17 C13 -64.3(2) . . . . ?
C15 C16 C17 C21 -178.0(3) . . . . ?
C20 C16 C17 C21 -2.7(5) . . . . ?
Ti2 C16 C17 C21 116.6(3) . . . . ?
C15 C16 C17 Ti2 65.4(2) . . . . ?
C20 C16 C17 Ti2 -119.3(3) . . . . ?
C14 C13 C17 C16 -1.3(3) . . . . ?
Si2 C13 C17 C16 -173.0(2) . . . . ?
Ti2 C13 C17 C16 65.7(2) . . . . ?
C14 C13 C17 C21 177.8(3) . . . . ?
Si2 C13 C17 C21 6.1(4) . . . . ?
Ti2 C13 C17 C21 -115.2(3) . . . . ?
C14 C13 C17 Ti2 -67.02(19) . . . . ?
Si2 C13 C17 Ti2 121.4(2) . . . . ?
C29 C25 C26 C27 -0.1(3) . . . . ?
Si3 C25 C26 C27 170.0(2) . . . . ?
Ti3 C25 C26 C27 -66.9(2) . . . . ?
C29 C25 C26 C30 -177.5(3) . . . . ?
Si3 C25 C26 C30 -7.5(5) . . . . ?
Ti3 C25 C26 C30 115.6(3) . . . . ?
C29 C25 C26 Ti3 66.9(2) . . . . ?
Si3 C25 C26 Ti3 -123.1(2) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C30 C26 C27 C28 177.7(3) . . . . ?
Ti3 C26 C27 C28 -64.0(2) . . . . ?
C25 C26 C27 C31 -175.1(3) . . . . ?
C30 C26 C27 C31 2.5(5) . . . . ?
Ti3 C26 C27 C31 120.9(3) . . . . ?
C25 C26 C27 Ti3 64.09(19) . . . . ?
C30 C26 C27 Ti3 -118.3(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C31 C27 C28 C29 175.1(3) . . . . ?
Ti3 C27 C28 C29 -61.9(2) . . . . ?
C26 C27 C28 C32 -178.3(3) . . . . ?
C31 C27 C28 C32 -3.1(5) . . . . ?
Ti3 C27 C28 C32 119.9(3) . . . . ?
C26 C27 C28 Ti3 61.9(2) . . . . ?
C31 C27 C28 Ti3 -123.0(3) . . . . ?
C27 C28 C29 C25 0.0(4) . . . . ?
C32 C28 C29 C25 178.2(3) . . . . ?
Ti3 C28 C29 C25 -63.5(2) . . . . ?
C27 C28 C29 C33 -176.3(4) . . . . ?
C32 C28 C29 C33 2.0(6) . . . . ?
Ti3 C28 C29 C33 120.3(4) . . . . ?
C27 C28 C29 Ti3 63.4(2) . . . . ?
C32 C28 C29 Ti3 -118.3(3) . . . . ?
C26 C25 C29 C28 0.1(3) . . . . ?
Si3 C25 C29 C28 -170.5(2) . . . . ?
Ti3 C25 C29 C28 66.7(2) . . . . ?
C26 C25 C29 C33 176.1(4) . . . . ?
Si3 C25 C29 C33 5.6(5) . . . . ?
Ti3 C25 C29 C33 -117.2(4) . . . . ?
C26 C25 C29 Ti3 -66.66(19) . . . . ?
Si3 C25 C29 Ti3 122.8(2) . . . . ?
Ti1 C38 C39 Ti2 -2.8(4) . . . . ?
Ti3 C38 C39 Ti2 74.3(3) . . . . ?
Ti1 C38 C39 Ti3 -77.05(19) . . . . ?
C5 C1 Si1 C10 -20.2(3) . . . . ?
C2 C1 Si1 C10 160.3(2) . . . . ?
Ti1 C1 Si1 C10 70.3(2) . . . . ?
C5 C1 Si1 C11 101.1(3) . . . . ?
C2 C1 Si1 C11 -78.3(3) . . . . ?
Ti1 C1 Si1 C11 -168.3(2) . . . . ?
C5 C1 Si1 C12 -138.7(3) . . . . ?
C2 C1 Si1 C12 41.8(3) . . . . ?
Ti1 C1 Si1 C12 -48.2(2) . . . . ?
C17 C13 Si2 C24 179.8(3) . . . . ?
C14 C13 Si2 C24 10.5(4) . . . . ?
Ti2 C13 Si2 C24 -89.2(3) . . . . ?
C17 C13 Si2 C22 -57.2(3) . . . . ?
C14 C13 Si2 C22 133.5(3) . . . . ?
Ti2 C13 Si2 C22 33.8(3) . . . . ?
C17 C13 Si2 C23 62.5(3) . . . . ?
C14 C13 Si2 C23 -106.8(3) . . . . ?
Ti2 C13 Si2 C23 153.5(2) . . . . ?
C26 C25 Si3 C35 -102.9(3) . . . . ?
C29 C25 Si3 C35 65.4(3) . . . . ?
Ti3 C25 Si3 C35 159.8(2) . . . . ?
C26 C25 Si3 C34 134.9(4) . . . . ?
C29 C25 Si3 C34 -56.8(4) . . . . ?
Ti3 C25 Si3 C34 37.6(3) . . . . ?
C26 C25 Si3 C36 13.0(4) . . . . ?
C29 C25 Si3 C36 -178.7(3) . . . . ?
Ti3 C25 Si3 C36 -84.3(3) . . . . ?
Ti2 O3 Ti1 O2 -69.58(15) . . . . ?
Ti2 O3 Ti1 C38 18.40(17) . . . . ?
Ti2 O3 Ti1 C1 179.07(11) . . . . ?
Ti2 O3 Ti1 C5 167.67(15) . . . . ?
Ti2 O3 Ti1 C2 149.57(14) . . . . ?
Ti2 O3 Ti1 C4 112.14(15) . . . . ?
Ti2 O3 Ti1 C3 118.14(13) . . . . ?
Ti2 O3 Ti1 Ti3 -30.96(12) . . . . ?
Ti3 O2 Ti1 O3 76.01(12) . . . . ?
Ti3 O2 Ti1 C38 -24.21(17) . . . . ?
Ti3 O2 Ti1 C1 -166.93(10) . . . . ?
Ti3 O2 Ti1 C5 -131.40(11) . . . . ?
Ti3 O2 Ti1 C2 -178.91(12) . . . . ?
Ti3 O2 Ti1 C4 -105.34(12) . . . . ?
Ti3 O2 Ti1 C3 -121.1(2) . . . . ?
Ti3 O2 Ti1 Ti2 42.93(8) . . . . ?
Ti1 O3 Ti2 O1 72.26(14) . . . . ?
Ti1 O3 Ti2 C39 -18.92(18) . . . . ?
Ti1 O3 Ti2 C13 -173.66(12) . . . . ?
Ti1 O3 Ti2 C17 -140.34(14) . . . . ?
Ti1 O3 Ti2 C16 -111.54(14) . . . . ?
Ti1 O3 Ti2 C14 -177.30(15) . . . . ?
Ti1 O3 Ti2 C15 -117.5(2) . . . . ?
Ti1 O3 Ti2 Ti3 30.21(12) . . . . ?
Ti1 O2 Ti3 O1 -85.97(11) . . . . ?
Ti1 O2 Ti3 C38 23.08(16) . . . . ?
Ti1 O2 Ti3 C39 -2.90(15) . . . . ?
Ti1 O2 Ti3 C25 146.86(11) . . . . ?
Ti1 O2 Ti3 C26 111.25(11) . . . . ?
Ti1 O2 Ti3 C29 174.85(11) . . . . ?
Ti1 O2 Ti3 C27 96.60(16) . . . . ?
Ti1 O2 Ti3 C28 157.8(3) . . . . ?
Ti1 O2 Ti3 Ti2 -44.00(8) . . . . ?
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