#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307604.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_4307604
loop_
_publ_author_name
'Hirofumi Hamaki'
'Nobuhiro Takeda'
'Norihiro Tokitoh'
_publ_contact_author_address
; Institute for Chemical Research
  Kyoto University
  Gokasho, Uji, Kyoto
  611-0011
  Japan
;
_publ_contact_author_email       tokitoh@boc.kuicr.kyoto-u.ac.jp
_publ_contact_author_fax         '81 774 38 3209'
_publ_contact_author_name        'Prof. Dr. Norihiro Tokitoh'
_publ_contact_author_phone       '81 774 38 3200'
_publ_section_title
;
Nucleophilic Attack toward Group 4 Metal Complexes Bearing Reactive
1-Aza-1,3-butadienyl and Imido Moieties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1795
_journal_page_last               1802
_journal_paper_doi               10.1021/ic0620844
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C47 H93 Cl N2 P2 Si6 Ti, C7 H8'
_chemical_formula_sum            'C54 H101 Cl N2 P2 Si6 Ti'
_chemical_formula_weight         1092.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.209(17)
_cell_angle_beta                 101.840(15)
_cell_angle_gamma                107.231(5)
_cell_formula_units_Z            2
_cell_length_a                   11.8582(13)
_cell_length_b                   16.745(2)
_cell_length_c                   18.135(4)
_cell_measurement_reflns_used    2758
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.86
_cell_volume                     3285.4(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1560
_diffrn_reflns_av_sigmaI/netI    0.1977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25798
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         33038
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         11414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+5.0172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                5291
_reflns_number_total             11414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620844si20061101_063238_2.cif
_cod_data_source_block           Tidmpe_5
_cod_database_code               4307604
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.54584(10) 0.14649(8) 0.88001(6) 0.0409(3) Uani 1 1 d . . .
Cl1 Cl 0.38336(14) 0.06534(11) 0.92242(9) 0.0472(4) Uani 1 1 d . . .
N1 N 0.6646(4) 0.2438(3) 0.9581(3) 0.0350(12) Uani 1 1 d . . .
C1 C 0.7015(5) 0.1912(4) 1.0037(3) 0.0378(16) Uani 1 1 d . . .
C2 C 0.7061(5) 0.1153(4) 0.9693(3) 0.0418(16) Uani 1 1 d . . .
H1 H 0.7182 0.0760 1.0004 0.050 Uiso 1 1 calc R . .
C3 C 0.6932(6) 0.0904(4) 0.8843(3) 0.0396(16) Uani 1 1 d . . .
C4 C 0.7228(6) 0.2157(4) 1.0898(3) 0.0438(17) Uani 1 1 d . . .
H2 H 0.7313 0.1675 1.1126 0.066 Uiso 1 1 calc R . .
H3 H 0.6533 0.2303 1.1015 0.066 Uiso 1 1 calc R . .
H4 H 0.7978 0.2654 1.1112 0.066 Uiso 1 1 calc R . .
C5 C 0.7961(6) 0.1467(4) 0.8563(4) 0.0503(18) Uani 1 1 d . . .
H5 H 0.8000 0.2065 0.8689 0.075 Uiso 1 1 calc R . .
H6 H 0.7799 0.1279 0.8003 0.075 Uiso 1 1 calc R . .
H7 H 0.8742 0.1417 0.8818 0.075 Uiso 1 1 calc R . .
P1 P 0.66924(15) -0.01883(11) 0.85424(10) 0.0425(5) Uani 1 1 d . . .
C6 C 0.6731(6) -0.0414(4) 0.7557(3) 0.0486(18) Uani 1 1 d . . .
H8 H 0.6204 -0.0161 0.7250 0.073 Uiso 1 1 calc R . .
H9 H 0.6436 -0.1036 0.7360 0.073 Uiso 1 1 calc R . .
H10 H 0.7572 -0.0170 0.7520 0.073 Uiso 1 1 calc R . .
C7 C 0.5243(6) -0.0848(4) 0.8611(4) 0.0478(17) Uani 1 1 d . . .
H11 H 0.5176 -0.0713 0.9141 0.072 Uiso 1 1 calc R . .
H12 H 0.5170 -0.1452 0.8473 0.072 Uiso 1 1 calc R . .
H13 H 0.4587 -0.0740 0.8256 0.072 Uiso 1 1 calc R . .
C8 C 0.7826(6) -0.0528(4) 0.9104(4) 0.0467(17) Uani 1 1 d . . .
H14 H 0.8625 -0.0061 0.9235 0.056 Uiso 1 1 calc R . .
H15 H 0.7613 -0.0614 0.9593 0.056 Uiso 1 1 calc R . .
C9 C 0.7969(7) -0.1341(5) 0.8715(4) 0.076(3) Uani 1 1 d . . .
H16 H 0.8093 -0.1280 0.8200 0.092 Uiso 1 1 calc R . .
H17 H 0.7201 -0.1823 0.8637 0.092 Uiso 1 1 calc R . .
P2 P 0.9265(2) -0.16100(15) 0.92686(14) 0.0760(7) Uani 1 1 d . . .
C10 C 0.9265(8) -0.2450(6) 0.8532(4) 0.085(3) Uani 1 1 d . . .
H18 H 0.9760 -0.2771 0.8763 0.128 Uiso 1 1 calc R . .
H19 H 0.9611 -0.2200 0.8137 0.128 Uiso 1 1 calc R . .
H20 H 0.8425 -0.2836 0.8295 0.128 Uiso 1 1 calc R . .
C11 C 0.8477(7) -0.2122(7) 0.9783(4) 0.102(4) Uani 1 1 d . . .
H21 H 0.7869 -0.2655 0.9455 0.153 Uiso 1 1 calc R . .
H22 H 0.8060 -0.1766 1.0012 0.153 Uiso 1 1 calc R . .
H23 H 0.9022 -0.2256 1.0194 0.153 Uiso 1 1 calc R . .
N2 N 0.4886(4) 0.1736(3) 0.7956(3) 0.0374(13) Uani 1 1 d . . .
C12 C 0.4300(5) 0.1936(4) 0.7289(3) 0.0372(15) Uani 1 1 d . . .
C13 C 0.4910(5) 0.2638(4) 0.7009(3) 0.0385(16) Uani 1 1 d . . .
C14 C 0.4306(5) 0.2823(4) 0.6345(3) 0.0414(16) Uani 1 1 d . . .
H24 H 0.4727 0.3298 0.6160 0.050 Uiso 1 1 calc R . .
C15 C 0.3103(5) 0.2334(4) 0.5941(3) 0.0389(16) Uani 1 1 d . . .
C16 C 0.2535(5) 0.1636(4) 0.6224(3) 0.0383(16) Uani 1 1 d . . .
H25 H 0.1724 0.1283 0.5953 0.046 Uiso 1 1 calc R . .
C17 C 0.3093(5) 0.1435(4) 0.6877(3) 0.0354(15) Uani 1 1 d . . .
C18 C 0.6242(5) 0.3190(4) 0.7402(3) 0.0425(16) Uani 1 1 d . . .
H26 H 0.6428 0.2993 0.7894 0.051 Uiso 1 1 calc R . .
C19 C 0.2459(5) 0.2548(4) 0.5223(3) 0.0414(16) Uani 1 1 d . . .
H27 H 0.1699 0.2038 0.4999 0.050 Uiso 1 1 calc R . .
C20 C 0.2372(5) 0.0672(4) 0.7160(3) 0.0373(15) Uani 1 1 d . . .
H28 H 0.2947 0.0689 0.7654 0.045 Uiso 1 1 calc R . .
Si1 Si 0.64506(17) 0.43546(13) 0.77322(11) 0.0488(5) Uani 1 1 d . . .
Si2 Si 0.72769(16) 0.28707(13) 0.68488(11) 0.0495(5) Uani 1 1 d . . .
Si3 Si 0.18819(17) 0.34601(13) 0.54843(11) 0.0486(5) Uani 1 1 d . . .
Si4 Si 0.33092(17) 0.25909(13) 0.44504(10) 0.0455(5) Uani 1 1 d . . .
Si5 Si 0.10483(17) 0.08536(12) 0.74747(10) 0.0465(5) Uani 1 1 d . . .
Si6 Si 0.21877(17) -0.03764(13) 0.65314(11) 0.0493(5) Uani 1 1 d . . .
C21 C 0.5164(6) 0.4437(5) 0.8150(4) 0.058(2) Uani 1 1 d . . .
H29 H 0.5185 0.4178 0.8602 0.086 Uiso 1 1 calc R . .
H30 H 0.4384 0.4133 0.7762 0.086 Uiso 1 1 calc R . .
H31 H 0.5247 0.5041 0.8304 0.086 Uiso 1 1 calc R . .
C22 C 0.7899(6) 0.4880(4) 0.8501(4) 0.063(2) Uani 1 1 d . . .
H32 H 0.8594 0.4897 0.8282 0.094 Uiso 1 1 calc R . .
H33 H 0.7914 0.4555 0.8909 0.094 Uiso 1 1 calc R . .
H34 H 0.7955 0.5465 0.8718 0.094 Uiso 1 1 calc R . .
C23 C 0.6541(7) 0.4998(4) 0.6974(4) 0.058(2) Uani 1 1 d . . .
H35 H 0.6548 0.5573 0.7183 0.088 Uiso 1 1 calc R . .
H36 H 0.5830 0.4718 0.6529 0.088 Uiso 1 1 calc R . .
H37 H 0.7292 0.5042 0.6812 0.088 Uiso 1 1 calc R . .
C24 C 0.8861(6) 0.3212(5) 0.7493(4) 0.059(2) Uani 1 1 d . . .
H38 H 0.8832 0.3007 0.7971 0.089 Uiso 1 1 calc R . .
H39 H 0.9213 0.3839 0.7616 0.089 Uiso 1 1 calc R . .
H40 H 0.9368 0.2970 0.7231 0.089 Uiso 1 1 calc R . .
C25 C 0.7379(6) 0.3347(5) 0.5989(4) 0.059(2) Uani 1 1 d . . .
H41 H 0.7810 0.3077 0.5681 0.088 Uiso 1 1 calc R . .
H42 H 0.7827 0.3964 0.6157 0.088 Uiso 1 1 calc R . .
H43 H 0.6553 0.3252 0.5676 0.088 Uiso 1 1 calc R . .
C26 C 0.6687(6) 0.1692(4) 0.6505(4) 0.0531(19) Uani 1 1 d . . .
H44 H 0.6005 0.1533 0.6042 0.080 Uiso 1 1 calc R . .
H45 H 0.6402 0.1424 0.6910 0.080 Uiso 1 1 calc R . .
H46 H 0.7341 0.1496 0.6382 0.080 Uiso 1 1 calc R . .
C27 C 0.3111(6) 0.4472(4) 0.6028(4) 0.060(2) Uani 1 1 d . . .
H47 H 0.3682 0.4657 0.5715 0.090 Uiso 1 1 calc R . .
H48 H 0.3551 0.4378 0.6510 0.090 Uiso 1 1 calc R . .
H49 H 0.2750 0.4915 0.6147 0.090 Uiso 1 1 calc R . .
C28 C 0.1017(7) 0.3679(5) 0.4601(4) 0.068(2) Uani 1 1 d . . .
H50 H 0.0676 0.4125 0.4749 0.102 Uiso 1 1 calc R . .
H51 H 0.0351 0.3154 0.4310 0.102 Uiso 1 1 calc R . .
H52 H 0.1569 0.3873 0.4279 0.102 Uiso 1 1 calc R . .
C29 C 0.0812(7) 0.3135(5) 0.6102(4) 0.070(2) Uani 1 1 d . . .
H53 H 0.1274 0.3095 0.6602 0.105 Uiso 1 1 calc R . .
H54 H 0.0191 0.2577 0.5845 0.105 Uiso 1 1 calc R . .
H55 H 0.0412 0.3563 0.6183 0.105 Uiso 1 1 calc R . .
C30 C 0.4088(6) 0.1772(5) 0.4477(4) 0.058(2) Uani 1 1 d . . .
H56 H 0.4500 0.1769 0.4061 0.087 Uiso 1 1 calc R . .
H57 H 0.3481 0.1205 0.4409 0.087 Uiso 1 1 calc R . .
H58 H 0.4693 0.1912 0.4976 0.087 Uiso 1 1 calc R . .
C31 C 0.4442(6) 0.3669(4) 0.4540(4) 0.0508(18) Uani 1 1 d . . .
H59 H 0.4908 0.3636 0.4156 0.076 Uiso 1 1 calc R . .
H60 H 0.5002 0.3860 0.5059 0.076 Uiso 1 1 calc R . .
H61 H 0.4010 0.4078 0.4453 0.076 Uiso 1 1 calc R . .
C32 C 0.2203(6) 0.2301(5) 0.3486(3) 0.056(2) Uani 1 1 d . . .
H62 H 0.1731 0.2693 0.3465 0.084 Uiso 1 1 calc R . .
H63 H 0.1645 0.1712 0.3399 0.084 Uiso 1 1 calc R . .
H64 H 0.2648 0.2345 0.3086 0.084 Uiso 1 1 calc R . .
C33 C 0.0520(6) 0.0118(5) 0.8107(4) 0.059(2) Uani 1 1 d . . .
H65 H 0.1227 0.0120 0.8498 0.088 Uiso 1 1 calc R . .
H66 H 0.0090 -0.0464 0.7794 0.088 Uiso 1 1 calc R . .
H67 H -0.0037 0.0310 0.8361 0.088 Uiso 1 1 calc R . .
C34 C 0.1565(6) 0.1967(4) 0.8040(4) 0.061(2) Uani 1 1 d . . .
H68 H 0.1821 0.2366 0.7712 0.091 Uiso 1 1 calc R . .
H69 H 0.2255 0.2053 0.8481 0.091 Uiso 1 1 calc R . .
H70 H 0.0891 0.2072 0.8226 0.091 Uiso 1 1 calc R . .
C35 C -0.0311(6) 0.0695(5) 0.6678(4) 0.057(2) Uani 1 1 d . . .
H71 H -0.0952 0.0816 0.6893 0.085 Uiso 1 1 calc R . .
H72 H -0.0616 0.0102 0.6384 0.085 Uiso 1 1 calc R . .
H73 H -0.0084 0.1085 0.6337 0.085 Uiso 1 1 calc R . .
C36 C 0.1667(7) -0.1260(4) 0.7041(4) 0.072(2) Uani 1 1 d . . .
H74 H 0.0798 -0.1381 0.7017 0.109 Uiso 1 1 calc R . .
H75 H 0.2145 -0.1086 0.7582 0.109 Uiso 1 1 calc R . .
H76 H 0.1787 -0.1777 0.6791 0.109 Uiso 1 1 calc R . .
C37 C 0.1069(7) -0.0642(5) 0.5575(4) 0.071(2) Uani 1 1 d . . .
H77 H 0.1329 -0.0193 0.5292 0.107 Uiso 1 1 calc R . .
H78 H 0.0260 -0.0680 0.5648 0.107 Uiso 1 1 calc R . .
H79 H 0.1029 -0.1192 0.5280 0.107 Uiso 1 1 calc R . .
C38 C 0.3704(7) -0.0340(5) 0.6375(5) 0.076(2) Uani 1 1 d . . .
H80 H 0.3662 -0.0915 0.6137 0.114 Uiso 1 1 calc R . .
H81 H 0.4324 -0.0135 0.6871 0.114 Uiso 1 1 calc R . .
H82 H 0.3924 0.0050 0.6033 0.114 Uiso 1 1 calc R . .
C39 C 0.6964(5) 0.3320(4) 0.9913(3) 0.0400(16) Uani 1 1 d . . .
C40 C 0.6064(6) 0.3673(5) 1.0021(4) 0.0441(17) Uani 1 1 d . . .
C41 C 0.6398(6) 0.4529(4) 1.0376(4) 0.0475(18) Uani 1 1 d . . .
H83 H 0.5777 0.4765 1.0434 0.057 Uiso 1 1 calc R . .
C42 C 0.7619(6) 0.5053(4) 1.0649(4) 0.0441(17) Uani 1 1 d . . .
C43 C 0.8481(6) 0.4687(4) 1.0533(3) 0.0440(17) Uani 1 1 d . . .
H84 H 0.9319 0.5034 1.0715 0.053 Uiso 1 1 calc R . .
C44 C 0.8200(6) 0.3846(4) 1.0168(3) 0.0394(16) Uani 1 1 d . . .
C45 C 0.4728(5) 0.3126(4) 0.9759(4) 0.0495(18) Uani 1 1 d . . .
H85 H 0.4495 0.2910 0.9199 0.074 Uiso 1 1 calc R . .
H86 H 0.4231 0.3471 0.9893 0.074 Uiso 1 1 calc R . .
H87 H 0.4593 0.2643 1.0016 0.074 Uiso 1 1 calc R . .
C46 C 0.7937(6) 0.5964(4) 1.1076(4) 0.058(2) Uani 1 1 d . . .
H88 H 0.7184 0.6088 1.1089 0.086 Uiso 1 1 calc R . .
H89 H 0.8413 0.6355 1.0811 0.086 Uiso 1 1 calc R . .
H90 H 0.8421 0.6041 1.1604 0.086 Uiso 1 1 calc R . .
C47 C 0.9190(5) 0.3519(4) 1.0005(4) 0.0473(18) Uani 1 1 d . . .
H91 H 0.9167 0.3469 0.9457 0.071 Uiso 1 1 calc R . .
H92 H 0.9063 0.2955 1.0134 0.071 Uiso 1 1 calc R . .
H93 H 0.9987 0.3919 1.0319 0.071 Uiso 1 1 calc R . .
C48 C 0.7922(8) 0.3845(5) 1.2723(5) 0.065(2) Uani 1 1 d . . .
C49 C 0.6967(9) 0.3865(5) 1.2193(5) 0.077(3) Uani 1 1 d . . .
H94 H 0.7116 0.4159 1.1793 0.093 Uiso 1 1 calc R . .
C50 C 0.5768(8) 0.3472(6) 1.2208(5) 0.079(3) Uani 1 1 d . . .
H95 H 0.5110 0.3497 1.1823 0.094 Uiso 1 1 calc R . .
C51 C 0.5545(8) 0.3059(6) 1.2765(5) 0.077(3) Uani 1 1 d . . .
H96 H 0.4725 0.2795 1.2781 0.093 Uiso 1 1 calc R . .
C52 C 0.6507(8) 0.3012(5) 1.3327(5) 0.079(3) Uani 1 1 d . . .
H97 H 0.6349 0.2708 1.3720 0.095 Uiso 1 1 calc R . .
C53 C 0.7696(8) 0.3413(6) 1.3303(5) 0.078(3) Uani 1 1 d . . .
H98 H 0.8361 0.3393 1.3685 0.094 Uiso 1 1 calc R . .
C54 C 0.9266(8) 0.4255(6) 1.2707(5) 0.098(3) Uani 1 1 d . . .
H99 H 0.9810 0.4165 1.3148 0.146 Uiso 1 1 calc R . .
H100 H 0.9449 0.4871 1.2736 0.146 Uiso 1 1 calc R . .
H101 H 0.9391 0.3990 1.2226 0.146 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
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
N2 Ti1 N1 113.6(2) . . ?
N2 Ti1 C3 118.3(2) . . ?
N1 Ti1 C3 86.9(2) . . ?
N2 Ti1 Cl1 109.45(17) . . ?
N1 Ti1 Cl1 114.62(15) . . ?
C3 Ti1 Cl1 112.57(17) . . ?
N2 Ti1 C1 146.9(2) . . ?
N1 Ti1 C1 34.6(2) . . ?
C3 Ti1 C1 65.1(2) . . ?
Cl1 Ti1 C1 97.28(15) . . ?
N2 Ti1 C2 152.4(2) . . ?
N1 Ti1 C2 63.7(2) . . ?
C3 Ti1 C2 37.0(2) . . ?
Cl1 Ti1 C2 95.26(15) . . ?
C1 Ti1 C2 32.01(19) . . ?
C1 N1 C39 118.8(5) . . ?
C1 N1 Ti1 92.7(4) . . ?
C39 N1 Ti1 145.1(4) . . ?
C2 C1 N1 119.3(6) . . ?
C2 C1 C4 121.3(6) . . ?
N1 C1 C4 119.0(6) . . ?
C2 C1 Ti1 74.6(4) . . ?
N1 C1 Ti1 52.7(3) . . ?
C4 C1 Ti1 144.2(4) . . ?
C1 C2 C3 123.2(6) . . ?
C1 C2 Ti1 73.4(4) . . ?
C3 C2 Ti1 62.2(3) . . ?
C1 C2 H1 118.4 . . ?
C3 C2 H1 118.4 . . ?
Ti1 C2 H1 142.2 . . ?
C2 C3 C5 114.2(5) . . ?
C2 C3 P1 112.1(5) . . ?
C5 C3 P1 112.0(4) . . ?
C2 C3 Ti1 80.8(4) . . ?
C5 C3 Ti1 109.7(4) . . ?
P1 C3 Ti1 124.6(3) . . ?
C1 C4 H2 109.5 . . ?
C1 C4 H3 109.5 . . ?
H2 C4 H3 109.5 . . ?
C1 C4 H4 109.5 . . ?
H2 C4 H4 109.5 . . ?
H3 C4 H4 109.5 . . ?
C3 C5 H5 109.5 . . ?
C3 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C3 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C3 P1 C6 109.7(3) . . ?
C3 P1 C7 112.1(3) . . ?
C6 P1 C7 107.6(3) . . ?
C3 P1 C8 112.7(3) . . ?
C6 P1 C8 108.0(3) . . ?
C7 P1 C8 106.5(3) . . ?
P1 C6 H8 109.5 . . ?
P1 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
P1 C6 H10 109.5 . . ?
H8 C6 H10 109.5 . . ?
H9 C6 H10 109.5 . . ?
P1 C7 H11 109.5 . . ?
P1 C7 H12 109.5 . . ?
H11 C7 H12 109.5 . . ?
P1 C7 H13 109.5 . . ?
H11 C7 H13 109.5 . . ?
H12 C7 H13 109.5 . . ?
C9 C8 P1 115.1(5) . . ?
C9 C8 H14 108.5 . . ?
P1 C8 H14 108.5 . . ?
C9 C8 H15 108.5 . . ?
P1 C8 H15 108.5 . . ?
H14 C8 H15 107.5 . . ?
C8 C9 P2 114.0(5) . . ?
C8 C9 H16 108.8 . . ?
P2 C9 H16 108.8 . . ?
C8 C9 H17 108.8 . . ?
P2 C9 H17 108.8 . . ?
H16 C9 H17 107.7 . . ?
C11 P2 C10 103.2(5) . . ?
C11 P2 C9 94.4(4) . . ?
C10 P2 C9 98.1(4) . . ?
P2 C10 H18 109.5 . . ?
P2 C10 H19 109.5 . . ?
H18 C10 H19 109.5 . . ?
P2 C10 H20 109.5 . . ?
H18 C10 H20 109.5 . . ?
H19 C10 H20 109.5 . . ?
P2 C11 H21 109.5 . . ?
P2 C11 H22 109.5 . . ?
H21 C11 H22 109.5 . . ?
P2 C11 H23 109.5 . . ?
H21 C11 H23 109.5 . . ?
H22 C11 H23 109.5 . . ?
C12 N2 Ti1 173.9(4) . . ?
N2 C12 C13 120.8(5) . . ?
N2 C12 C17 121.0(5) . . ?
C13 C12 C17 118.2(5) . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 C18 118.8(6) . . ?
C12 C13 C18 121.5(5) . . ?
C13 C14 C15 122.2(6) . . ?
C13 C14 H24 118.9 . . ?
C15 C14 H24 118.9 . . ?
C16 C15 C14 116.7(5) . . ?
C16 C15 C19 121.8(5) . . ?
C14 C15 C19 121.5(6) . . ?
C17 C16 C15 122.9(6) . . ?
C17 C16 H25 118.5 . . ?
C15 C16 H25 118.5 . . ?
C16 C17 C12 120.3(6) . . ?
C16 C17 C20 119.0(5) . . ?
C12 C17 C20 120.7(5) . . ?
C13 C18 Si2 109.8(4) . . ?
C13 C18 Si1 113.1(4) . . ?
Si2 C18 Si1 120.3(3) . . ?
C13 C18 H26 103.9 . . ?
Si2 C18 H26 103.9 . . ?
Si1 C18 H26 103.9 . . ?
C15 C19 Si4 113.2(4) . . ?
C15 C19 Si3 111.0(4) . . ?
Si4 C19 Si3 118.1(3) . . ?
C15 C19 H27 104.3 . . ?
Si4 C19 H27 104.3 . . ?
Si3 C19 H27 104.3 . . ?
C17 C20 Si5 112.1(4) . . ?
C17 C20 Si6 111.6(4) . . ?
Si5 C20 Si6 120.7(3) . . ?
C17 C20 H28 103.3 . . ?
Si5 C20 H28 103.3 . . ?
Si6 C20 H28 103.3 . . ?
C22 Si1 C23 105.9(3) . . ?
C22 Si1 C21 108.0(3) . . ?
C23 Si1 C21 108.6(3) . . ?
C22 Si1 C18 109.6(3) . . ?
C23 Si1 C18 115.5(3) . . ?
C21 Si1 C18 108.9(3) . . ?
C26 Si2 C25 107.4(3) . . ?
C26 Si2 C24 109.7(3) . . ?
C25 Si2 C24 107.4(3) . . ?
C26 Si2 C18 108.6(3) . . ?
C25 Si2 C18 114.1(3) . . ?
C24 Si2 C18 109.6(3) . . ?
C27 Si3 C28 108.2(3) . . ?
C27 Si3 C29 107.9(3) . . ?
C28 Si3 C29 108.1(4) . . ?
C27 Si3 C19 113.7(3) . . ?
C28 Si3 C19 110.6(3) . . ?
C29 Si3 C19 108.1(3) . . ?
C32 Si4 C31 107.5(3) . . ?
C32 Si4 C30 107.2(3) . . ?
C31 Si4 C30 110.2(3) . . ?
C32 Si4 C19 109.5(3) . . ?
C31 Si4 C19 113.5(3) . . ?
C30 Si4 C19 108.8(3) . . ?
C34 Si5 C35 108.3(3) . . ?
C34 Si5 C33 108.2(3) . . ?
C35 Si5 C33 106.4(3) . . ?
C34 Si5 C20 108.0(3) . . ?
C35 Si5 C20 114.9(3) . . ?
C33 Si5 C20 110.9(3) . . ?
C37 Si6 C38 108.5(4) . . ?
C37 Si6 C36 107.8(4) . . ?
C38 Si6 C36 108.5(4) . . ?
C37 Si6 C20 114.2(3) . . ?
C38 Si6 C20 108.5(3) . . ?
C36 Si6 C20 109.1(3) . . ?
Si1 C21 H29 109.5 . . ?
Si1 C21 H30 109.5 . . ?
H29 C21 H30 109.5 . . ?
Si1 C21 H31 109.5 . . ?
H29 C21 H31 109.5 . . ?
H30 C21 H31 109.5 . . ?
Si1 C22 H32 109.5 . . ?
Si1 C22 H33 109.5 . . ?
H32 C22 H33 109.5 . . ?
Si1 C22 H34 109.5 . . ?
H32 C22 H34 109.5 . . ?
H33 C22 H34 109.5 . . ?
Si1 C23 H35 109.5 . . ?
Si1 C23 H36 109.5 . . ?
H35 C23 H36 109.5 . . ?
Si1 C23 H37 109.5 . . ?
H35 C23 H37 109.5 . . ?
H36 C23 H37 109.5 . . ?
Si2 C24 H38 109.5 . . ?
Si2 C24 H39 109.5 . . ?
H38 C24 H39 109.5 . . ?
Si2 C24 H40 109.5 . . ?
H38 C24 H40 109.5 . . ?
H39 C24 H40 109.5 . . ?
Si2 C25 H41 109.5 . . ?
Si2 C25 H42 109.5 . . ?
H41 C25 H42 109.5 . . ?
Si2 C25 H43 109.5 . . ?
H41 C25 H43 109.5 . . ?
H42 C25 H43 109.5 . . ?
Si2 C26 H44 109.5 . . ?
Si2 C26 H45 109.5 . . ?
H44 C26 H45 109.5 . . ?
Si2 C26 H46 109.5 . . ?
H44 C26 H46 109.5 . . ?
H45 C26 H46 109.5 . . ?
Si3 C27 H47 109.5 . . ?
Si3 C27 H48 109.5 . . ?
H47 C27 H48 109.5 . . ?
Si3 C27 H49 109.5 . . ?
H47 C27 H49 109.5 . . ?
H48 C27 H49 109.5 . . ?
Si3 C28 H50 109.5 . . ?
Si3 C28 H51 109.5 . . ?
H50 C28 H51 109.5 . . ?
Si3 C28 H52 109.5 . . ?
H50 C28 H52 109.5 . . ?
H51 C28 H52 109.5 . . ?
Si3 C29 H53 109.5 . . ?
Si3 C29 H54 109.5 . . ?
H53 C29 H54 109.5 . . ?
Si3 C29 H55 109.5 . . ?
H53 C29 H55 109.5 . . ?
H54 C29 H55 109.5 . . ?
Si4 C30 H56 109.5 . . ?
Si4 C30 H57 109.5 . . ?
H56 C30 H57 109.5 . . ?
Si4 C30 H58 109.5 . . ?
H56 C30 H58 109.5 . . ?
H57 C30 H58 109.5 . . ?
Si4 C31 H59 109.5 . . ?
Si4 C31 H60 109.5 . . ?
H59 C31 H60 109.5 . . ?
Si4 C31 H61 109.5 . . ?
H59 C31 H61 109.5 . . ?
H60 C31 H61 109.5 . . ?
Si4 C32 H62 109.5 . . ?
Si4 C32 H63 109.5 . . ?
H62 C32 H63 109.5 . . ?
Si4 C32 H64 109.5 . . ?
H62 C32 H64 109.5 . . ?
H63 C32 H64 109.5 . . ?
Si5 C33 H65 109.5 . . ?
Si5 C33 H66 109.5 . . ?
H65 C33 H66 109.5 . . ?
Si5 C33 H67 109.5 . . ?
H65 C33 H67 109.5 . . ?
H66 C33 H67 109.5 . . ?
Si5 C34 H68 109.5 . . ?
Si5 C34 H69 109.5 . . ?
H68 C34 H69 109.5 . . ?
Si5 C34 H70 109.5 . . ?
H68 C34 H70 109.5 . . ?
H69 C34 H70 109.5 . . ?
Si5 C35 H71 109.5 . . ?
Si5 C35 H72 109.5 . . ?
H71 C35 H72 109.5 . . ?
Si5 C35 H73 109.5 . . ?
H71 C35 H73 109.5 . . ?
H72 C35 H73 109.5 . . ?
Si6 C36 H74 109.5 . . ?
Si6 C36 H75 109.5 . . ?
H74 C36 H75 109.5 . . ?
Si6 C36 H76 109.5 . . ?
H74 C36 H76 109.5 . . ?
H75 C36 H76 109.5 . . ?
Si6 C37 H77 109.5 . . ?
Si6 C37 H78 109.5 . . ?
H77 C37 H78 109.5 . . ?
Si6 C37 H79 109.5 . . ?
H77 C37 H79 109.5 . . ?
H78 C37 H79 109.5 . . ?
Si6 C38 H80 109.5 . . ?
Si6 C38 H81 109.5 . . ?
H80 C38 H81 109.5 . . ?
Si6 C38 H82 109.5 . . ?
H80 C38 H82 109.5 . . ?
H81 C38 H82 109.5 . . ?
C40 C39 C44 119.0(6) . . ?
C40 C39 N1 120.8(5) . . ?
C44 C39 N1 120.2(6) . . ?
C41 C40 C39 119.8(6) . . ?
C41 C40 C45 119.7(6) . . ?
C39 C40 C45 120.4(6) . . ?
C40 C41 C42 121.9(6) . . ?
C40 C41 H83 119.1 . . ?
C42 C41 H83 119.1 . . ?
C43 C42 C41 116.8(6) . . ?
C43 C42 C46 123.4(6) . . ?
C41 C42 C46 119.8(6) . . ?
C42 C43 C44 123.8(6) . . ?
C42 C43 H84 118.1 . . ?
C44 C43 H84 118.1 . . ?
C43 C44 C39 118.7(6) . . ?
C43 C44 C47 120.3(6) . . ?
C39 C44 C47 121.0(6) . . ?
C40 C45 H85 109.5 . . ?
C40 C45 H86 109.5 . . ?
H85 C45 H86 109.5 . . ?
C40 C45 H87 109.5 . . ?
H85 C45 H87 109.5 . . ?
H86 C45 H87 109.5 . . ?
C42 C46 H88 109.5 . . ?
C42 C46 H89 109.5 . . ?
H88 C46 H89 109.5 . . ?
C42 C46 H90 109.5 . . ?
H88 C46 H90 109.5 . . ?
H89 C46 H90 109.5 . . ?
C44 C47 H91 109.5 . . ?
C44 C47 H92 109.5 . . ?
H91 C47 H92 109.5 . . ?
C44 C47 H93 109.5 . . ?
H91 C47 H93 109.5 . . ?
H92 C47 H93 109.5 . . ?
C49 C48 C53 118.5(8) . . ?
C49 C48 C54 123.4(8) . . ?
C53 C48 C54 118.1(8) . . ?
C48 C49 C50 122.3(9) . . ?
C48 C49 H94 118.9 . . ?
C50 C49 H94 118.9 . . ?
C51 C50 C49 119.5(9) . . ?
C51 C50 H95 120.2 . . ?
C49 C50 H95 120.2 . . ?
C50 C51 C52 120.5(9) . . ?
C50 C51 H96 119.8 . . ?
C52 C51 H96 119.8 . . ?
C53 C52 C51 118.9(9) . . ?
C53 C52 H97 120.5 . . ?
C51 C52 H97 120.5 . . ?
C52 C53 C48 120.3(8) . . ?
C52 C53 H98 119.9 . . ?
C48 C53 H98 119.9 . . ?
C48 C54 H99 109.5 . . ?
C48 C54 H100 109.5 . . ?
H99 C54 H100 109.5 . . ?
C48 C54 H101 109.5 . . ?
H99 C54 H101 109.5 . . ?
H100 C54 H101 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 N2 1.721(5) . ?
Ti1 N1 1.952(5) . ?
Ti1 C3 2.209(6) . ?
Ti1 Cl1 2.346(2) . ?
Ti1 C1 2.450(6) . ?
Ti1 C2 2.464(6) . ?
N1 C1 1.392(7) . ?
N1 C39 1.417(8) . ?
C1 C2 1.355(8) . ?
C1 C4 1.504(8) . ?
C2 C3 1.501(8) . ?
C2 H1 0.9500 . ?
C3 C5 1.532(8) . ?
C3 P1 1.751(6) . ?
C4 H2 0.9800 . ?
C4 H3 0.9800 . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
P1 C6 1.786(6) . ?
P1 C7 1.787(6) . ?
P1 C8 1.795(6) . ?
C6 H8 0.9800 . ?
C6 H9 0.9800 . ?
C6 H10 0.9800 . ?
C7 H11 0.9800 . ?
C7 H12 0.9800 . ?
C7 H13 0.9800 . ?
C8 C9 1.514(9) . ?
C8 H14 0.9900 . ?
C8 H15 0.9900 . ?
C9 P2 1.866(7) . ?
C9 H16 0.9900 . ?
C9 H17 0.9900 . ?
P2 C11 1.609(10) . ?
P2 C10 1.795(8) . ?
C10 H18 0.9800 . ?
C10 H19 0.9800 . ?
C10 H20 0.9800 . ?
C11 H21 0.9800 . ?
C11 H22 0.9800 . ?
C11 H23 0.9800 . ?
N2 C12 1.402(7) . ?
C12 C13 1.407(8) . ?
C12 C17 1.408(8) . ?
C13 C14 1.395(8) . ?
C13 C18 1.531(8) . ?
C14 C15 1.396(8) . ?
C14 H24 0.9500 . ?
C15 C16 1.389(8) . ?
C15 C19 1.514(8) . ?
C16 C17 1.370(8) . ?
C16 H25 0.9500 . ?
C17 C20 1.532(8) . ?
C18 Si2 1.881(7) . ?
C18 Si1 1.882(7) . ?
C18 H26 1.0000 . ?
C19 Si4 1.885(6) . ?
C19 Si3 1.890(7) . ?
C19 H27 1.0000 . ?
C20 Si5 1.866(6) . ?
C20 Si6 1.878(6) . ?
C20 H28 1.0000 . ?
Si1 C22 1.855(6) . ?
Si1 C23 1.865(6) . ?
Si1 C21 1.868(7) . ?
Si2 C26 1.850(7) . ?
Si2 C25 1.860(7) . ?
Si2 C24 1.869(6) . ?
Si3 C27 1.854(7) . ?
Si3 C28 1.862(7) . ?
Si3 C29 1.874(7) . ?
Si4 C32 1.859(6) . ?
Si4 C31 1.865(7) . ?
Si4 C30 1.868(7) . ?
Si5 C34 1.850(7) . ?
Si5 C35 1.854(6) . ?
Si5 C33 1.862(7) . ?
Si6 C37 1.858(7) . ?
Si6 C38 1.862(7) . ?
Si6 C36 1.874(7) . ?
C21 H29 0.9800 . ?
C21 H30 0.9800 . ?
C21 H31 0.9800 . ?
C22 H32 0.9800 . ?
C22 H33 0.9800 . ?
C22 H34 0.9800 . ?
C23 H35 0.9800 . ?
C23 H36 0.9800 . ?
C23 H37 0.9800 . ?
C24 H38 0.9800 . ?
C24 H39 0.9800 . ?
C24 H40 0.9800 . ?
C25 H41 0.9800 . ?
C25 H42 0.9800 . ?
C25 H43 0.9800 . ?
C26 H44 0.9800 . ?
C26 H45 0.9800 . ?
C26 H46 0.9800 . ?
C27 H47 0.9800 . ?
C27 H48 0.9800 . ?
C27 H49 0.9800 . ?
C28 H50 0.9800 . ?
C28 H51 0.9800 . ?
C28 H52 0.9800 . ?
C29 H53 0.9800 . ?
C29 H54 0.9800 . ?
C29 H55 0.9800 . ?
C30 H56 0.9800 . ?
C30 H57 0.9800 . ?
C30 H58 0.9800 . ?
C31 H59 0.9800 . ?
C31 H60 0.9800 . ?
C31 H61 0.9800 . ?
C32 H62 0.9800 . ?
C32 H63 0.9800 . ?
C32 H64 0.9800 . ?
C33 H65 0.9800 . ?
C33 H66 0.9800 . ?
C33 H67 0.9800 . ?
C34 H68 0.9800 . ?
C34 H69 0.9800 . ?
C34 H70 0.9800 . ?
C35 H71 0.9800 . ?
C35 H72 0.9800 . ?
C35 H73 0.9800 . ?
C36 H74 0.9800 . ?
C36 H75 0.9800 . ?
C36 H76 0.9800 . ?
C37 H77 0.9800 . ?
C37 H78 0.9800 . ?
C37 H79 0.9800 . ?
C38 H80 0.9800 . ?
C38 H81 0.9800 . ?
C38 H82 0.9800 . ?
C39 C40 1.399(9) . ?
C39 C44 1.406(8) . ?
C40 C41 1.385(9) . ?
C40 C45 1.510(8) . ?
C41 C42 1.394(9) . ?
C41 H83 0.9500 . ?
C42 C43 1.373(8) . ?
C42 C46 1.507(9) . ?
C43 C44 1.377(8) . ?
C43 H84 0.9500 . ?
C44 C47 1.498(8) . ?
C45 H85 0.9800 . ?
C45 H86 0.9800 . ?
C45 H87 0.9800 . ?
C46 H88 0.9800 . ?
C46 H89 0.9800 . ?
C46 H90 0.9800 . ?
C47 H91 0.9800 . ?
C47 H92 0.9800 . ?
C47 H93 0.9800 . ?
C48 C49 1.338(11) . ?
C48 C53 1.385(11) . ?
C48 C54 1.546(11) . ?
C49 C50 1.386(11) . ?
C49 H94 0.9500 . ?
C50 C51 1.330(11) . ?
C50 H95 0.9500 . ?
C51 C52 1.395(11) . ?
C51 H96 0.9500 . ?
C52 C53 1.383(11) . ?
C52 H97 0.9500 . ?
C53 H98 0.9500 . ?
C54 H99 0.9800 . ?
C54 H100 0.9800 . ?
C54 H101 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
N2 Ti1 N1 C1 -167.9(3) . . . . ?
C3 Ti1 N1 C1 -48.2(4) . . . . ?
Cl1 Ti1 N1 C1 65.2(4) . . . . ?
C2 Ti1 N1 C1 -18.2(3) . . . . ?
N2 Ti1 N1 C39 36.6(7) . . . . ?
C3 Ti1 N1 C39 156.2(7) . . . . ?
Cl1 Ti1 N1 C39 -90.3(7) . . . . ?
C1 Ti1 N1 C39 -155.5(9) . . . . ?
C2 Ti1 N1 C39 -173.8(8) . . . . ?
C39 N1 C1 C2 -159.9(5) . . . . ?
Ti1 N1 C1 C2 35.8(6) . . . . ?
C39 N1 C1 C4 26.3(8) . . . . ?
Ti1 N1 C1 C4 -138.0(5) . . . . ?
C39 N1 C1 Ti1 164.3(6) . . . . ?
N2 Ti1 C1 C2 -127.5(5) . . . . ?
N1 Ti1 C1 C2 -148.0(6) . . . . ?
C3 Ti1 C1 C2 -23.3(4) . . . . ?
Cl1 Ti1 C1 C2 88.3(4) . . . . ?
N2 Ti1 C1 N1 20.6(6) . . . . ?
C3 Ti1 C1 N1 124.8(4) . . . . ?
Cl1 Ti1 C1 N1 -123.7(3) . . . . ?
C2 Ti1 C1 N1 148.0(6) . . . . ?
N2 Ti1 C1 C4 109.8(8) . . . . ?
N1 Ti1 C1 C4 89.3(9) . . . . ?
C3 Ti1 C1 C4 -146.0(9) . . . . ?
Cl1 Ti1 C1 C4 -34.4(8) . . . . ?
C2 Ti1 C1 C4 -122.7(10) . . . . ?
N1 C1 C2 C3 10.2(9) . . . . ?
C4 C1 C2 C3 -176.1(5) . . . . ?
Ti1 C1 C2 C3 39.1(5) . . . . ?
N1 C1 C2 Ti1 -28.9(5) . . . . ?
C4 C1 C2 Ti1 144.8(6) . . . . ?
N2 Ti1 C2 C1 110.6(5) . . . . ?
N1 Ti1 C2 C1 19.6(3) . . . . ?
C3 Ti1 C2 C1 143.4(6) . . . . ?
Cl1 Ti1 C2 C1 -95.3(4) . . . . ?
N2 Ti1 C2 C3 -32.8(7) . . . . ?
N1 Ti1 C2 C3 -123.9(4) . . . . ?
Cl1 Ti1 C2 C3 121.2(3) . . . . ?
C1 Ti1 C2 C3 -143.4(6) . . . . ?
C1 C2 C3 C5 64.5(8) . . . . ?
Ti1 C2 C3 C5 107.6(5) . . . . ?
C1 C2 C3 P1 -166.7(5) . . . . ?
Ti1 C2 C3 P1 -123.7(4) . . . . ?
C1 C2 C3 Ti1 -43.1(6) . . . . ?
N2 Ti1 C3 C2 163.4(3) . . . . ?
N1 Ti1 C3 C2 48.2(4) . . . . ?
Cl1 Ti1 C3 C2 -67.2(4) . . . . ?
C1 Ti1 C3 C2 20.4(3) . . . . ?
N2 Ti1 C3 C5 50.9(5) . . . . ?
N1 Ti1 C3 C5 -64.3(4) . . . . ?
Cl1 Ti1 C3 C5 -179.7(4) . . . . ?
C1 Ti1 C3 C5 -92.1(4) . . . . ?
C2 Ti1 C3 C5 -112.5(6) . . . . ?
N2 Ti1 C3 P1 -86.0(4) . . . . ?
N1 Ti1 C3 P1 158.8(4) . . . . ?
Cl1 Ti1 C3 P1 43.3(4) . . . . ?
C1 Ti1 C3 P1 130.9(4) . . . . ?
C2 Ti1 C3 P1 110.5(5) . . . . ?
C2 C3 P1 C6 -173.1(4) . . . . ?
C5 C3 P1 C6 -43.2(5) . . . . ?
Ti1 C3 P1 C6 92.9(4) . . . . ?
C2 C3 P1 C7 67.5(5) . . . . ?
C5 C3 P1 C7 -162.7(4) . . . . ?
Ti1 C3 P1 C7 -26.6(5) . . . . ?
C2 C3 P1 C8 -52.7(5) . . . . ?
C5 C3 P1 C8 77.2(5) . . . . ?
Ti1 C3 P1 C8 -146.7(4) . . . . ?
C3 P1 C8 C9 -158.3(5) . . . . ?
C6 P1 C8 C9 -37.0(6) . . . . ?
C7 P1 C8 C9 78.4(6) . . . . ?
P1 C8 C9 P2 173.8(4) . . . . ?
C8 C9 P2 C11 86.6(7) . . . . ?
C8 C9 P2 C10 -169.3(6) . . . . ?
N2 C12 C13 C14 180.0(5) . . . . ?
C17 C12 C13 C14 0.7(9) . . . . ?
N2 C12 C13 C18 2.1(9) . . . . ?
C17 C12 C13 C18 -177.2(6) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C18 C13 C14 C15 178.1(6) . . . . ?
C13 C14 C15 C16 -1.3(9) . . . . ?
C13 C14 C15 C19 179.6(6) . . . . ?
C14 C15 C16 C17 1.6(9) . . . . ?
C19 C15 C16 C17 -179.2(6) . . . . ?
C15 C16 C17 C12 -0.8(10) . . . . ?
C15 C16 C17 C20 177.7(6) . . . . ?
N2 C12 C17 C16 -179.7(6) . . . . ?
C13 C12 C17 C16 -0.4(9) . . . . ?
N2 C12 C17 C20 1.9(9) . . . . ?
C13 C12 C17 C20 -178.8(6) . . . . ?
C14 C13 C18 Si2 -77.3(6) . . . . ?
C12 C13 C18 Si2 100.6(6) . . . . ?
C14 C13 C18 Si1 60.2(7) . . . . ?
C12 C13 C18 Si1 -122.0(6) . . . . ?
C16 C15 C19 Si4 -123.1(6) . . . . ?
C14 C15 C19 Si4 56.0(7) . . . . ?
C16 C15 C19 Si3 101.5(6) . . . . ?
C14 C15 C19 Si3 -79.4(7) . . . . ?
C16 C17 C20 Si5 -65.3(6) . . . . ?
C12 C17 C20 Si5 113.2(6) . . . . ?
C16 C17 C20 Si6 73.7(6) . . . . ?
C12 C17 C20 Si6 -107.9(6) . . . . ?
C13 C18 Si1 C22 158.5(4) . . . . ?
Si2 C18 Si1 C22 -69.0(4) . . . . ?
C13 C18 Si1 C23 -82.0(5) . . . . ?
Si2 C18 Si1 C23 50.5(5) . . . . ?
C13 C18 Si1 C21 40.5(5) . . . . ?
Si2 C18 Si1 C21 173.0(3) . . . . ?
C13 C18 Si2 C26 -38.4(5) . . . . ?
Si1 C18 Si2 C26 -172.4(3) . . . . ?
C13 C18 Si2 C25 81.3(5) . . . . ?
Si1 C18 Si2 C25 -52.6(5) . . . . ?
C13 C18 Si2 C24 -158.3(4) . . . . ?
Si1 C18 Si2 C24 67.8(4) . . . . ?
C15 C19 Si3 C27 61.2(5) . . . . ?
Si4 C19 Si3 C27 -71.9(4) . . . . ?
C15 C19 Si3 C28 -176.9(5) . . . . ?
Si4 C19 Si3 C28 50.1(5) . . . . ?
C15 C19 Si3 C29 -58.6(5) . . . . ?
Si4 C19 Si3 C29 168.3(4) . . . . ?
C15 C19 Si4 C32 151.3(5) . . . . ?
Si3 C19 Si4 C32 -76.7(4) . . . . ?
C15 C19 Si4 C31 -88.6(5) . . . . ?
Si3 C19 Si4 C31 43.4(4) . . . . ?
C15 C19 Si4 C30 34.4(5) . . . . ?
Si3 C19 Si4 C30 166.4(3) . . . . ?
C17 C20 Si5 C34 -42.6(5) . . . . ?
Si6 C20 Si5 C34 -177.3(4) . . . . ?
C17 C20 Si5 C35 78.4(5) . . . . ?
Si6 C20 Si5 C35 -56.3(5) . . . . ?
C17 C20 Si5 C33 -160.9(4) . . . . ?
Si6 C20 Si5 C33 64.3(4) . . . . ?
C17 C20 Si6 C37 -73.6(5) . . . . ?
Si5 C20 Si6 C37 61.4(5) . . . . ?
C17 C20 Si6 C38 47.6(5) . . . . ?
Si5 C20 Si6 C38 -177.4(4) . . . . ?
C17 C20 Si6 C36 165.7(4) . . . . ?
Si5 C20 Si6 C36 -59.4(5) . . . . ?
C1 N1 C39 C40 -113.4(6) . . . . ?
Ti1 N1 C39 C40 38.5(10) . . . . ?
C1 N1 C39 C44 63.8(7) . . . . ?
Ti1 N1 C39 C44 -144.3(6) . . . . ?
C44 C39 C40 C41 0.0(9) . . . . ?
N1 C39 C40 C41 177.2(6) . . . . ?
C44 C39 C40 C45 -179.6(6) . . . . ?
N1 C39 C40 C45 -2.3(9) . . . . ?
C39 C40 C41 C42 -1.6(10) . . . . ?
C45 C40 C41 C42 178.0(6) . . . . ?
C40 C41 C42 C43 1.6(9) . . . . ?
C40 C41 C42 C46 -176.1(6) . . . . ?
C41 C42 C43 C44 0.0(10) . . . . ?
C46 C42 C43 C44 177.6(6) . . . . ?
C42 C43 C44 C39 -1.6(9) . . . . ?
C42 C43 C44 C47 174.7(6) . . . . ?
C40 C39 C44 C43 1.5(9) . . . . ?
N1 C39 C44 C43 -175.7(5) . . . . ?
C40 C39 C44 C47 -174.8(5) . . . . ?
N1 C39 C44 C47 8.0(9) . . . . ?
C53 C48 C49 C50 0.2(13) . . . . ?
C54 C48 C49 C50 178.2(8) . . . . ?
C48 C49 C50 C51 0.1(14) . . . . ?
C49 C50 C51 C52 -0.7(13) . . . . ?
C50 C51 C52 C53 1.1(13) . . . . ?
C51 C52 C53 C48 -0.9(13) . . . . ?
C49 C48 C53 C52 0.2(13) . . . . ?
C54 C48 C53 C52 -177.9(8) . . . . ?
