#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:10:59 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710733.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_7710733
loop_
_publ_author_name
'Zhang, Jiayu'
'Huang, Wenshuang'
'Han, Kailing'
'Song, Guoyong'
'Hu, Shaowei'
_publ_section_title
;
 Scandium, Titanium and Vanadium Complexes Supported by PCP-type Pincer
 Ligands: Synthesis, Structure, and Styrene Polymerization Activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01389D
_journal_year                    2022
_chemical_formula_sum            'C30 H61 O2 P2 Si2 Ti'
_chemical_formula_weight         619.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-24 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1891(2)
_cell_length_b                   13.1418(2)
_cell_length_c                   16.9923(3)
_cell_measurement_reflns_used    12072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2450
_cell_measurement_theta_min      4.3230
_cell_volume                     3615.18(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13919
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.510
_diffrn_reflns_theta_min         3.363
_exptl_absorpt_coefficient_mu    3.645
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 1995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(4)
_refine_ls_extinction_coef       0.00059(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0531P)²+0.7806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.566
_reflns_Friedel_fraction_full    0.656
_reflns_Friedel_fraction_max     0.582
_reflns_number_gt                5744
_reflns_number_total             5894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01389d2.cif
_cod_data_source_block           shelx
_cod_database_code               7710733
_shelx_shelxl_version_number     2014/7
_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+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -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 0.14339(13) 0.32023(18) 0.46564(14) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.14370(14) 0.41745(19) 0.49921(14) 0.0195(5) Uani 1 1 d . . . . .
C3 C 0.18933(16) 0.4455(2) 0.56514(15) 0.0253(5) Uani 1 1 d . . . . .
H3 H 0.1858 0.5110 0.5856 0.030 Uiso 1 1 calc R U . . .
C4 C 0.24018(17) 0.3732(2) 0.59943(16) 0.0273(6) Uani 1 1 d . . . . .
H4 H 0.2709 0.3901 0.6438 0.033 Uiso 1 1 calc R U . . .
C5 C 0.24570(16) 0.2760(2) 0.56845(15) 0.0237(5) Uani 1 1 d . . . . .
H5 H 0.2802 0.2275 0.5911 0.028 Uiso 1 1 calc R U . . .
C6 C 0.19839(15) 0.25278(19) 0.50271(14) 0.0191(5) Uani 1 1 d . . . . .
C7 C 0.25499(14) 0.15390(18) 0.31811(15) 0.0192(5) Uani 1 1 d . . . . .
C8 C 0.25671(16) 0.26920(18) 0.30110(16) 0.0224(5) Uani 1 1 d . . . . .
H8A H 0.2659 0.3057 0.3493 0.034 Uiso 1 1 calc R U . . .
H8B H 0.3005 0.2840 0.2647 0.034 Uiso 1 1 calc R U . . .
H8C H 0.2049 0.2897 0.2787 0.034 Uiso 1 1 calc R U . . .
C9 C 0.33859(15) 0.1238(2) 0.35408(17) 0.0249(5) Uani 1 1 d . . . . .
H9A H 0.3462 0.1591 0.4030 0.037 Uiso 1 1 calc R U . . .
H9B H 0.3396 0.0517 0.3632 0.037 Uiso 1 1 calc R U . . .
H9C H 0.3822 0.1418 0.3184 0.037 Uiso 1 1 calc R U . . .
C10 C 0.24018(15) 0.0992(2) 0.23958(15) 0.0234(5) Uani 1 1 d . . . . .
H10A H 0.1877 0.1194 0.2185 0.035 Uiso 1 1 calc R U . . .
H10B H 0.2831 0.1171 0.2031 0.035 Uiso 1 1 calc R U . . .
H10C H 0.2405 0.0270 0.2480 0.035 Uiso 1 1 calc R U . . .
C11 C 0.14482(15) -0.00777(17) 0.39590(17) 0.0266(5) Uani 1 1 d . . . . .
C12 C 0.1007(2) -0.0207(2) 0.4750(2) 0.0407(8) Uani 1 1 d . . . . .
H12A H 0.1376 -0.0021 0.5169 0.061 Uiso 1 1 calc R U . . .
H12B H 0.0528 0.0223 0.4764 0.061 Uiso 1 1 calc R U . . .
H12C H 0.0842 -0.0904 0.4812 0.061 Uiso 1 1 calc R U . . .
C13 C 0.22051(16) -0.07856(18) 0.3960(2) 0.0326(6) Uani 1 1 d . . . . .
H13A H 0.2570 -0.0595 0.4380 0.049 Uiso 1 1 calc R U . . .
H13B H 0.2028 -0.1476 0.4033 0.049 Uiso 1 1 calc R U . . .
H13C H 0.2490 -0.0727 0.3466 0.049 Uiso 1 1 calc R U . . .
C14 C 0.08608(18) -0.0374(2) 0.3290(2) 0.0337(7) Uani 1 1 d . . . . .
H14A H 0.1137 -0.0293 0.2795 0.051 Uiso 1 1 calc R U . . .
H14B H 0.0695 -0.1071 0.3353 0.051 Uiso 1 1 calc R U . . .
H14C H 0.0382 0.0056 0.3305 0.051 Uiso 1 1 calc R U . . .
C15 C 0.06195(16) 0.55305(19) 0.31866(16) 0.0245(5) Uani 1 1 d . . . . .
C16 C 0.0854(2) 0.6608(2) 0.3463(2) 0.0380(7) Uani 1 1 d . . . . .
H16A H 0.1272 0.6564 0.3862 0.057 Uiso 1 1 calc R U . . .
H16B H 0.1062 0.6992 0.3025 0.057 Uiso 1 1 calc R U . . .
H16C H 0.0375 0.6941 0.3674 0.057 Uiso 1 1 calc R U . . .
C17 C 0.14074(17) 0.5044(2) 0.28467(17) 0.0272(6) Uani 1 1 d . . . . .
H17A H 0.1824 0.5013 0.3248 0.041 Uiso 1 1 calc R U . . .
H17B H 0.1285 0.4369 0.2665 0.041 Uiso 1 1 calc R U . . .
H17C H 0.1604 0.5448 0.2415 0.041 Uiso 1 1 calc R U . . .
C18 C -0.00492(18) 0.5582(2) 0.25467(17) 0.0313(6) Uani 1 1 d . . . . .
H18A H -0.0189 0.4906 0.2381 0.047 Uiso 1 1 calc R U . . .
H18B H -0.0532 0.5911 0.2754 0.047 Uiso 1 1 calc R U . . .
H18C H 0.0155 0.5962 0.2105 0.047 Uiso 1 1 calc R U . . .
C19 C -0.06853(16) 0.5124(2) 0.44796(16) 0.0255(6) Uani 1 1 d . . . . .
C20 C -0.07774(18) 0.6280(2) 0.45219(18) 0.0317(6) Uani 1 1 d . . . . .
H20A H -0.0308 0.6566 0.4788 0.048 Uiso 1 1 calc R U . . .
H20B H -0.0810 0.6553 0.3999 0.048 Uiso 1 1 calc R U . . .
H20C H -0.1272 0.6448 0.4806 0.048 Uiso 1 1 calc R U . . .
C21 C -0.06437(18) 0.4696(2) 0.53226(17) 0.0322(6) Uani 1 1 d . . . . .
H21A H -0.0174 0.4979 0.5590 0.048 Uiso 1 1 calc R U . . .
H21B H -0.1139 0.4875 0.5601 0.048 Uiso 1 1 calc R U . . .
H21C H -0.0592 0.3969 0.5302 0.048 Uiso 1 1 calc R U . . .
C22 C -0.14331(15) 0.4673(2) 0.40558(19) 0.0327(6) Uani 1 1 d . . . . .
H22A H -0.1377 0.3946 0.4028 0.049 Uiso 1 1 calc R U . . .
H22B H -0.1927 0.4842 0.4340 0.049 Uiso 1 1 calc R U . . .
H22C H -0.1465 0.4947 0.3533 0.049 Uiso 1 1 calc R U . . .
C23 C 0.02355(15) 0.25709(19) 0.25823(15) 0.0201(5) Uani 1 1 d . . . . .
H23A H 0.0396 0.3233 0.2382 0.024 Uiso 1 1 calc R U . . .
H23B H 0.0641 0.2093 0.2382 0.024 Uiso 1 1 calc R U . . .
C24 C -0.06928(18) 0.2622(2) 0.10071(17) 0.0295(6) Uani 1 1 d . . . . .
H24A H -0.1205 0.2450 0.0755 0.044 Uiso 1 1 calc R U . . .
H24B H -0.0601 0.3342 0.0965 0.044 Uiso 1 1 calc R U . . .
H24C H -0.0248 0.2264 0.0756 0.044 Uiso 1 1 calc R U . . .
C25 C -0.0936(2) 0.0853(2) 0.20914(19) 0.0388(7) Uani 1 1 d . . . . .
H25A H -0.1444 0.0707 0.1824 0.058 Uiso 1 1 calc R U . . .
H25B H -0.0490 0.0505 0.1834 0.058 Uiso 1 1 calc R U . . .
H25C H -0.0973 0.0627 0.2627 0.058 Uiso 1 1 calc R U . . .
C26 C -0.16809(18) 0.2911(3) 0.2471(2) 0.0454(9) Uani 1 1 d . . . . .
H26A H -0.2158 0.2706 0.2176 0.068 Uiso 1 1 calc R U . . .
H26B H -0.1754 0.2729 0.3014 0.068 Uiso 1 1 calc R U . . .
H26C H -0.1611 0.3635 0.2429 0.068 Uiso 1 1 calc R U . . .
C27 C -0.05459(15) 0.1854(2) 0.44005(15) 0.0227(5) Uani 1 1 d . . . . .
H27A H -0.1036 0.2207 0.4219 0.027 Uiso 1 1 calc R U . . .
H27B H -0.0555 0.1197 0.4141 0.027 Uiso 1 1 calc R U . . .
C28 C -0.1018(2) 0.0170(2) 0.56309(18) 0.0370(7) Uani 1 1 d . . . . .
H28A H -0.1126 0.0062 0.6180 0.056 Uiso 1 1 calc R U . . .
H28B H -0.1497 -0.0014 0.5330 0.056 Uiso 1 1 calc R U . . .
H28C H -0.0558 -0.0242 0.5471 0.056 Uiso 1 1 calc R U . . .
C29 C -0.1709(2) 0.2275(3) 0.5798(2) 0.0502(9) Uani 1 1 d . . . . .
H29A H -0.1817 0.2117 0.6340 0.075 Uiso 1 1 calc R U . . .
H29B H -0.1614 0.2993 0.5744 0.075 Uiso 1 1 calc R U . . .
H29C H -0.2176 0.2082 0.5484 0.075 Uiso 1 1 calc R U . . .
C30 C 0.01143(19) 0.1885(2) 0.61300(17) 0.0333(6) Uani 1 1 d . . . . .
H30A H -0.0032 0.1719 0.6662 0.050 Uiso 1 1 calc R U . . .
H30B H 0.0595 0.1505 0.5978 0.050 Uiso 1 1 calc R U . . .
H30C H 0.0230 0.2600 0.6093 0.050 Uiso 1 1 calc R U . . .
O1 O 0.20957(11) 0.15426(14) 0.47287(11) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.09678(11) 0.49616(13) 0.46650(11) 0.0247(4) Uani 1 1 d . . . . .
Ti1 Ti 0.04466(2) 0.26406(3) 0.38577(2) 0.01447(10) Uani 1 1 d . . . . .
P1 P 0.02784(3) 0.46543(4) 0.39961(4) 0.01839(13) Uani 1 1 d . . . . .
P2 P 0.16639(3) 0.13175(4) 0.38711(4) 0.01725(13) Uani 1 1 d . . . . .
Si1 Si -0.07407(4) 0.22528(5) 0.20712(4) 0.02174(15) Uani 1 1 d . . . . .
Si2 Si -0.07681(4) 0.15569(6) 0.54578(5) 0.02775(17) 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 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
C2 C1 C6 113.0(2) . . ?
C2 C1 Ti1 123.69(16) . . ?
C6 C1 Ti1 121.31(17) . . ?
O2 C2 C3 114.3(2) . . ?
O2 C2 C1 120.8(2) . . ?
C3 C2 C1 124.9(2) . . ?
C4 C3 C2 118.1(2) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 O1 115.0(2) . . ?
C5 C6 C1 124.9(2) . . ?
O1 C6 C1 120.1(2) . . ?
C10 C7 C9 111.3(2) . . ?
C10 C7 C8 107.4(2) . . ?
C9 C7 C8 108.1(2) . . ?
C10 C7 P2 110.58(16) . . ?
C9 C7 P2 112.65(17) . . ?
C8 C7 P2 106.47(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 109.5(2) . . ?
C14 C11 C13 110.0(2) . . ?
C12 C11 C13 107.7(2) . . ?
C14 C11 P2 107.78(18) . . ?
C12 C11 P2 105.40(18) . . ?
C13 C11 P2 116.34(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 110.4(2) . . ?
C18 C15 C17 109.7(2) . . ?
C16 C15 C17 107.0(2) . . ?
C18 C15 P1 109.80(18) . . ?
C16 C15 P1 114.4(2) . . ?
C17 C15 P1 105.32(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 109.3(2) . . ?
C22 C19 C21 109.4(2) . . ?
C20 C19 C21 108.8(2) . . ?
C22 C19 P1 109.04(18) . . ?
C20 C19 P1 115.5(2) . . ?
C21 C19 P1 104.60(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 Ti1 127.25(13) . . ?
Si1 C23 H23A 105.5 . . ?
Ti1 C23 H23A 105.5 . . ?
Si1 C23 H23B 105.5 . . ?
Ti1 C23 H23B 105.5 . . ?
H23A C23 H23B 106.1 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 Ti1 131.59(14) . . ?
Si2 C27 H27A 104.4 . . ?
Ti1 C27 H27A 104.4 . . ?
Si2 C27 H27B 104.4 . . ?
Ti1 C27 H27B 104.4 . . ?
H27A C27 H27B 105.6 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 O1 P2 115.59(15) . . ?
C2 O2 P1 117.52(16) . . ?
C27 Ti1 C23 106.91(10) . . ?
C27 Ti1 C1 116.17(9) . . ?
C23 Ti1 C1 136.74(9) . . ?
C27 Ti1 P2 103.99(7) . . ?
C23 Ti1 P2 95.60(7) . . ?
C1 Ti1 P2 71.05(6) . . ?
C27 Ti1 P1 111.55(7) . . ?
C23 Ti1 P1 96.45(7) . . ?
C1 Ti1 P1 71.97(6) . . ?
P2 Ti1 P1 136.99(2) . . ?
O2 P1 C19 100.48(11) . . ?
O2 P1 C15 98.99(11) . . ?
C19 P1 C15 111.43(12) . . ?
O2 P1 Ti1 103.60(7) . . ?
C19 P1 Ti1 116.82(9) . . ?
C15 P1 Ti1 120.89(8) . . ?
O1 P2 C11 100.65(11) . . ?
O1 P2 C7 101.61(11) . . ?
C11 P2 C7 110.15(11) . . ?
O1 P2 Ti1 101.98(7) . . ?
C11 P2 Ti1 120.58(8) . . ?
C7 P2 Ti1 117.74(8) . . ?
C23 Si1 C25 110.99(13) . . ?
C23 Si1 C24 111.03(12) . . ?
C25 Si1 C24 106.26(14) . . ?
C23 Si1 C26 114.70(13) . . ?
C25 Si1 C26 108.08(17) . . ?
C24 Si1 C26 105.29(15) . . ?
C27 Si2 C29 110.22(16) . . ?
C27 Si2 C30 112.90(12) . . ?
C29 Si2 C30 108.24(16) . . ?
C27 Si2 C28 113.04(13) . . ?
C29 Si2 C28 105.20(16) . . ?
C30 Si2 C28 106.83(14) . . ?
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 C2 1.399(3) . ?
C1 C6 1.405(3) . ?
C1 Ti1 2.223(2) . ?
C2 O2 1.399(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.402(3) . ?
C7 C10 1.535(3) . ?
C7 C9 1.537(3) . ?
C7 C8 1.543(3) . ?
C7 P2 1.875(2) . ?
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 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14 1.532(4) . ?
C11 C12 1.531(4) . ?
C11 C13 1.539(3) . ?
C11 P2 1.872(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C18 1.536(4) . ?
C15 C16 1.540(4) . ?
C15 C17 1.539(4) . ?
C15 P1 1.877(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C22 1.528(4) . ?
C19 C20 1.529(4) . ?
C19 C21 1.540(4) . ?
C19 P1 1.868(3) . ?
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 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si1 1.851(3) . ?
C23 Ti1 2.196(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 Si1 1.874(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 Si1 1.867(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si1 1.878(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 Si2 1.873(3) . ?
C27 Ti1 2.122(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 Si2 1.890(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 Si2 1.883(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 Si2 1.879(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O1 P2 1.6431(19) . ?
O2 P1 1.6434(18) . ?
Ti1 P2 2.6281(6) . ?
Ti1 P1 2.6707(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
C6 C1 C2 O2 175.7(2) . . . . ?
Ti1 C1 C2 O2 -20.2(3) . . . . ?
C6 C1 C2 C3 -3.5(3) . . . . ?
Ti1 C1 C2 C3 160.63(19) . . . . ?
O2 C2 C3 C4 -177.5(2) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 O1 177.7(2) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C2 C1 C6 C5 3.3(3) . . . . ?
Ti1 C1 C6 C5 -161.2(2) . . . . ?
C2 C1 C6 O1 -175.8(2) . . . . ?
Ti1 C1 C6 O1 19.7(3) . . . . ?
C5 C6 O1 P2 -170.13(18) . . . . ?
C1 C6 O1 P2 9.0(3) . . . . ?
C3 C2 O2 P1 -168.55(17) . . . . ?
C1 C2 O2 P1 12.2(3) . . . . ?
C2 O2 P1 C19 120.23(19) . . . . ?
C2 O2 P1 C15 -125.85(18) . . . . ?
C2 O2 P1 Ti1 -0.89(18) . . . . ?
C22 C19 P1 O2 -165.49(19) . . . . ?
C20 C19 P1 O2 71.0(2) . . . . ?
C21 C19 P1 O2 -48.6(2) . . . . ?
C22 C19 P1 C15 90.4(2) . . . . ?
C20 C19 P1 C15 -33.1(2) . . . . ?
C21 C19 P1 C15 -152.68(19) . . . . ?
C22 C19 P1 Ti1 -54.3(2) . . . . ?
C20 C19 P1 Ti1 -177.80(17) . . . . ?
C21 C19 P1 Ti1 62.6(2) . . . . ?
C18 C15 P1 O2 -166.73(18) . . . . ?
C16 C15 P1 O2 -41.9(2) . . . . ?
C17 C15 P1 O2 75.24(18) . . . . ?
C18 C15 P1 C19 -61.7(2) . . . . ?
C16 C15 P1 C19 63.1(2) . . . . ?
C17 C15 P1 C19 -179.69(17) . . . . ?
C18 C15 P1 Ti1 81.43(19) . . . . ?
C16 C15 P1 Ti1 -153.77(18) . . . . ?
C17 C15 P1 Ti1 -36.6(2) . . . . ?
C6 O1 P2 C11 -150.50(17) . . . . ?
C6 O1 P2 C7 96.14(18) . . . . ?
C6 O1 P2 Ti1 -25.82(17) . . . . ?
C14 C11 P2 O1 166.82(18) . . . . ?
C12 C11 P2 O1 50.0(2) . . . . ?
C13 C11 P2 O1 -69.2(2) . . . . ?
C14 C11 P2 C7 -86.50(19) . . . . ?
C12 C11 P2 C7 156.66(19) . . . . ?
C13 C11 P2 C7 37.5(3) . . . . ?
C14 C11 P2 Ti1 55.9(2) . . . . ?
C12 C11 P2 Ti1 -60.9(2) . . . . ?
C13 C11 P2 Ti1 179.91(19) . . . . ?
C10 C7 P2 O1 158.17(16) . . . . ?
C9 C7 P2 O1 32.96(19) . . . . ?
C8 C7 P2 O1 -85.40(18) . . . . ?
C10 C7 P2 C11 52.1(2) . . . . ?
C9 C7 P2 C11 -73.1(2) . . . . ?
C8 C7 P2 C11 168.55(17) . . . . ?
C10 C7 P2 Ti1 -91.50(16) . . . . ?
C9 C7 P2 Ti1 143.29(15) . . . . ?
C8 C7 P2 Ti1 24.92(19) . . . . ?
Ti1 C23 Si1 C25 -76.97(19) . . . . ?
Ti1 C23 Si1 C24 165.07(15) . . . . ?
Ti1 C23 Si1 C26 45.9(2) . . . . ?
Ti1 C27 Si2 C29 112.8(2) . . . . ?
Ti1 C27 Si2 C30 -8.3(2) . . . . ?
Ti1 C27 Si2 C28 -129.75(19) . . . . ?
