#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307603.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_4307603
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         '2(C46 H82 Cl N3 Si6 Ti), C6 H14'
_chemical_formula_sum            'C98 H178 Cl2 N6 Si12 Ti2'
_chemical_formula_weight         1944.24
_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                106.011(4)
_cell_angle_beta                 90.942(2)
_cell_angle_gamma                108.792(5)
_cell_formula_units_Z            2
_cell_length_a                   12.368(5)
_cell_length_b                   18.983(8)
_cell_length_c                   27.134(10)
_cell_measurement_reflns_used    6840
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.4
_cell_volume                     5758(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45679
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         62131
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9656
_exptl_absorpt_correction_T_min  0.8718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         19830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0893P)²+7.5641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                14012
_reflns_number_total             19830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620844si20061101_063238_1.cif
_cod_data_source_block           Tipy_7
_cod_database_code               4307603
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 0.36216(7) 0.15530(5) 0.36064(3) 0.0140(2) Uani 1 1 d . . .
Cl1 Cl 0.47628(11) 0.27747(7) 0.41430(4) 0.0229(3) Uani 1 1 d . . .
N1 N 0.3987(3) 0.1236(2) 0.29918(14) 0.0149(8) Uani 1 1 d . . .
N2 N 0.1940(3) 0.0867(2) 0.37739(14) 0.0152(8) Uani 1 1 d . . .
C1 C 0.2449(4) 0.2040(3) 0.33525(17) 0.0186(10) Uani 1 1 d . . .
C2 C 0.1343(4) 0.1687(3) 0.33971(17) 0.0204(11) Uani 1 1 d . . .
H1 H 0.0750 0.1830 0.3270 0.025 Uiso 1 1 calc R . .
C3 C 0.1087(4) 0.1078(3) 0.36461(17) 0.0185(10) Uani 1 1 d . . .
C4 C 0.2804(5) 0.2692(3) 0.3115(2) 0.0274(12) Uani 1 1 d . . .
H2 H 0.2118 0.2754 0.2974 0.041 Uiso 1 1 calc R . .
H3 H 0.3273 0.2573 0.2838 0.041 Uiso 1 1 calc R . .
H4 H 0.3252 0.3176 0.3379 0.041 Uiso 1 1 calc R . .
C5 C -0.0134(4) 0.0726(3) 0.3748(2) 0.0292(12) Uani 1 1 d . . .
H5 H -0.0601 0.0381 0.3423 0.044 Uiso 1 1 calc R . .
H6 H -0.0446 0.1142 0.3896 0.044 Uiso 1 1 calc R . .
H7 H -0.0149 0.0425 0.3991 0.044 Uiso 1 1 calc R . .
C6 C 0.4405(4) 0.1174(3) 0.25126(16) 0.0139(10) Uani 1 1 d . . .
C7 C 0.5567(4) 0.1622(3) 0.24836(16) 0.0127(9) Uani 1 1 d . . .
C8 C 0.5967(4) 0.1568(3) 0.20027(17) 0.0163(10) Uani 1 1 d . . .
H8 H 0.6743 0.1862 0.1987 0.020 Uiso 1 1 calc R . .
C9 C 0.5272(4) 0.1098(3) 0.15414(17) 0.0148(10) Uani 1 1 d . . .
C10 C 0.4138(4) 0.0669(3) 0.15751(17) 0.0162(10) Uani 1 1 d . . .
H9 H 0.3648 0.0355 0.1266 0.019 Uiso 1 1 calc R . .
C11 C 0.3697(4) 0.0684(2) 0.20469(16) 0.0131(9) Uani 1 1 d . . .
C12 C 0.6361(4) 0.2159(3) 0.29643(16) 0.0140(9) Uani 1 1 d . . .
H10 H 0.5853 0.2169 0.3248 0.017 Uiso 1 1 calc R . .
C13 C 0.5714(4) 0.1053(3) 0.10166(16) 0.0175(10) Uani 1 1 d . . .
H11 H 0.5065 0.0634 0.0771 0.021 Uiso 1 1 calc R . .
C14 C 0.2460(4) 0.0165(3) 0.20422(17) 0.0148(10) Uani 1 1 d . . .
H12 H 0.2316 0.0275 0.2413 0.018 Uiso 1 1 calc R . .
Si1 Si 0.74216(11) 0.17203(8) 0.31434(5) 0.0175(3) Uani 1 1 d . . .
Si2 Si 0.69396(11) 0.32048(7) 0.29471(5) 0.0166(3) Uani 1 1 d . . .
Si3 Si 0.69382(12) 0.06524(8) 0.09314(5) 0.0187(3) Uani 1 1 d . . .
Si4 Si 0.58192(12) 0.19535(8) 0.08221(5) 0.0220(3) Uani 1 1 d . . .
Si5 Si 0.23544(11) -0.08961(7) 0.18267(5) 0.0156(3) Uani 1 1 d . . .
Si6 Si 0.13332(11) 0.04154(8) 0.17095(5) 0.0175(3) Uani 1 1 d . . .
C15 C 0.8223(6) 0.2327(4) 0.3790(2) 0.0428(16) Uani 1 1 d . . .
H13 H 0.7677 0.2424 0.4035 0.064 Uiso 1 1 calc R . .
H14 H 0.8745 0.2825 0.3764 0.064 Uiso 1 1 calc R . .
H15 H 0.8670 0.2052 0.3911 0.064 Uiso 1 1 calc R . .
C16 C 0.8464(5) 0.1611(3) 0.2664(2) 0.0328(13) Uani 1 1 d . . .
H16 H 0.8914 0.1313 0.2754 0.049 Uiso 1 1 calc R . .
H17 H 0.8982 0.2127 0.2668 0.049 Uiso 1 1 calc R . .
H18 H 0.8045 0.1334 0.2319 0.049 Uiso 1 1 calc R . .
C17 C 0.6620(5) 0.0723(3) 0.3173(2) 0.0347(14) Uani 1 1 d . . .
H19 H 0.6110 0.0424 0.2851 0.052 Uiso 1 1 calc R . .
H20 H 0.6162 0.0756 0.3464 0.052 Uiso 1 1 calc R . .
H21 H 0.7166 0.0463 0.3219 0.052 Uiso 1 1 calc R . .
C18 C 0.8315(4) 0.3447(3) 0.2648(2) 0.0268(12) Uani 1 1 d . . .
H22 H 0.8197 0.3101 0.2294 0.040 Uiso 1 1 calc R . .
H23 H 0.8914 0.3376 0.2851 0.040 Uiso 1 1 calc R . .
H24 H 0.8552 0.3989 0.2643 0.040 Uiso 1 1 calc R . .
C19 C 0.5842(4) 0.3420(3) 0.2592(2) 0.0244(11) Uani 1 1 d . . .
H25 H 0.6142 0.3964 0.2590 0.037 Uiso 1 1 calc R . .
H26 H 0.5140 0.3334 0.2763 0.037 Uiso 1 1 calc R . .
H27 H 0.5668 0.3076 0.2236 0.037 Uiso 1 1 calc R . .
C20 C 0.7275(4) 0.3882(3) 0.36254(18) 0.0221(11) Uani 1 1 d . . .
H28 H 0.7489 0.4422 0.3616 0.033 Uiso 1 1 calc R . .
H29 H 0.7916 0.3817 0.3804 0.033 Uiso 1 1 calc R . .
H30 H 0.6597 0.3760 0.3810 0.033 Uiso 1 1 calc R . .
C21 C 0.8388(4) 0.1392(3) 0.1209(2) 0.0265(12) Uani 1 1 d . . .
H31 H 0.8360 0.1673 0.1568 0.040 Uiso 1 1 calc R . .
H32 H 0.8608 0.1761 0.1007 0.040 Uiso 1 1 calc R . .
H33 H 0.8955 0.1128 0.1197 0.040 Uiso 1 1 calc R . .
C22 C 0.7017(5) 0.0227(3) 0.02242(19) 0.0312(13) Uani 1 1 d . . .
H34 H 0.7505 -0.0097 0.0183 0.047 Uiso 1 1 calc R . .
H35 H 0.7344 0.0650 0.0071 0.047 Uiso 1 1 calc R . .
H36 H 0.6243 -0.0092 0.0051 0.047 Uiso 1 1 calc R . .
C23 C 0.6633(5) -0.0151(3) 0.1238(2) 0.0337(13) Uani 1 1 d . . .
H37 H 0.7218 -0.0401 0.1169 0.051 Uiso 1 1 calc R . .
H38 H 0.5873 -0.0537 0.1094 0.051 Uiso 1 1 calc R . .
H39 H 0.6649 0.0064 0.1612 0.051 Uiso 1 1 calc R . .
C24 C 0.7090(5) 0.2821(3) 0.1166(2) 0.0348(14) Uani 1 1 d . . .
H40 H 0.7107 0.3262 0.1042 0.052 Uiso 1 1 calc R . .
H41 H 0.7796 0.2700 0.1098 0.052 Uiso 1 1 calc R . .
H42 H 0.7033 0.2955 0.1538 0.052 Uiso 1 1 calc R . .
C25 C 0.5890(5) 0.1743(3) 0.01114(19) 0.0336(13) Uani 1 1 d . . .
H43 H 0.5250 0.1270 -0.0071 0.050 Uiso 1 1 calc R . .
H44 H 0.6620 0.1665 0.0030 0.050 Uiso 1 1 calc R . .
H45 H 0.5837 0.2183 0.0002 0.050 Uiso 1 1 calc R . .
C26 C 0.4496(5) 0.2199(4) 0.0976(2) 0.0374(15) Uani 1 1 d . . .
H46 H 0.4458 0.2323 0.1350 0.056 Uiso 1 1 calc R . .
H47 H 0.3816 0.1753 0.0797 0.056 Uiso 1 1 calc R . .
H48 H 0.4516 0.2650 0.0863 0.056 Uiso 1 1 calc R . .
C27 C 0.3344(4) -0.1040(3) 0.22838(19) 0.0259(12) Uani 1 1 d . . .
H49 H 0.3360 -0.1573 0.2159 0.039 Uiso 1 1 calc R . .
H50 H 0.3074 -0.0956 0.2626 0.039 Uiso 1 1 calc R . .
H51 H 0.4120 -0.0668 0.2307 0.039 Uiso 1 1 calc R . .
C28 C 0.2789(4) -0.1228(3) 0.11687(19) 0.0255(12) Uani 1 1 d . . .
H52 H 0.3610 -0.0953 0.1170 0.038 Uiso 1 1 calc R . .
H53 H 0.2342 -0.1115 0.0918 0.038 Uiso 1 1 calc R . .
H54 H 0.2642 -0.1790 0.1073 0.038 Uiso 1 1 calc R . .
C29 C 0.0845(4) -0.1554(3) 0.18131(19) 0.0228(11) Uani 1 1 d . . .
H55 H 0.0840 -0.2085 0.1769 0.034 Uiso 1 1 calc R . .
H56 H 0.0359 -0.1552 0.1525 0.034 Uiso 1 1 calc R . .
H57 H 0.0548 -0.1369 0.2138 0.034 Uiso 1 1 calc R . .
C30 C 0.1796(5) 0.1475(3) 0.1783(2) 0.0311(13) Uani 1 1 d . . .
H58 H 0.2561 0.1645 0.1671 0.047 Uiso 1 1 calc R . .
H59 H 0.1822 0.1763 0.2146 0.047 Uiso 1 1 calc R . .
H60 H 0.1248 0.1577 0.1571 0.047 Uiso 1 1 calc R . .
C31 C 0.1004(5) -0.0098(3) 0.10004(18) 0.0257(12) Uani 1 1 d . . .
H61 H 0.0413 0.0052 0.0854 0.039 Uiso 1 1 calc R . .
H62 H 0.0722 -0.0663 0.0944 0.039 Uiso 1 1 calc R . .
H63 H 0.1703 0.0047 0.0832 0.039 Uiso 1 1 calc R . .
C32 C -0.0029(4) 0.0131(3) 0.2013(2) 0.0280(12) Uani 1 1 d . . .
H64 H 0.0138 0.0353 0.2389 0.042 Uiso 1 1 calc R . .
H65 H -0.0353 -0.0438 0.1924 0.042 Uiso 1 1 calc R . .
H66 H -0.0582 0.0329 0.1885 0.042 Uiso 1 1 calc R . .
C33 C 0.1697(4) 0.0288(3) 0.40485(17) 0.0154(10) Uani 1 1 d . . .
C34 C 0.1291(4) -0.0497(3) 0.37692(17) 0.0168(10) Uani 1 1 d . . .
C35 C 0.1103(4) -0.1047(3) 0.40386(18) 0.0204(11) Uani 1 1 d . . .
H67 H 0.0835 -0.1586 0.3852 0.024 Uiso 1 1 calc R . .
C36 C 0.1301(4) -0.0822(3) 0.45766(19) 0.0242(11) Uani 1 1 d . . .
C37 C 0.1692(4) -0.0037(3) 0.48395(19) 0.0258(12) Uani 1 1 d . . .
H68 H 0.1820 0.0121 0.5206 0.031 Uiso 1 1 calc R . .
C38 C 0.1906(4) 0.0536(3) 0.45864(18) 0.0217(11) Uani 1 1 d . . .
C39 C 0.1075(4) -0.0738(3) 0.31927(17) 0.0223(11) Uani 1 1 d . . .
H69 H 0.0332 -0.0706 0.3090 0.033 Uiso 1 1 calc R . .
H70 H 0.1063 -0.1275 0.3051 0.033 Uiso 1 1 calc R . .
H71 H 0.1687 -0.0390 0.3059 0.033 Uiso 1 1 calc R . .
C40 C 0.1078(5) -0.1436(3) 0.4856(2) 0.0379(14) Uani 1 1 d . . .
H72 H 0.1561 -0.1216 0.5189 0.057 Uiso 1 1 calc R . .
H73 H 0.1260 -0.1884 0.4646 0.057 Uiso 1 1 calc R . .
H74 H 0.0266 -0.1604 0.4914 0.057 Uiso 1 1 calc R . .
C41 C 0.2332(5) 0.1391(3) 0.48873(18) 0.0260(12) Uani 1 1 d . . .
H75 H 0.2384 0.1448 0.5258 0.039 Uiso 1 1 calc R . .
H76 H 0.1794 0.1636 0.4803 0.039 Uiso 1 1 calc R . .
H77 H 0.3093 0.1645 0.4796 0.039 Uiso 1 1 calc R . .
N3 N 0.4386(3) 0.0920(2) 0.40391(14) 0.0176(9) Uani 1 1 d . . .
C42 C 0.4181(4) 0.0152(3) 0.38294(18) 0.0198(10) Uani 1 1 d . . .
H78 H 0.3650 -0.0116 0.3526 0.024 Uiso 1 1 calc R . .
C43 C 0.4698(5) -0.0261(3) 0.40317(19) 0.0264(12) Uani 1 1 d . . .
H79 H 0.4508 -0.0806 0.3877 0.032 Uiso 1 1 calc R . .
C44 C 0.5495(5) 0.0121(3) 0.44599(19) 0.0307(13) Uani 1 1 d . . .
H80 H 0.5886 -0.0150 0.4599 0.037 Uiso 1 1 calc R . .
C45 C 0.5720(5) 0.0914(3) 0.4687(2) 0.0318(13) Uani 1 1 d . . .
H81 H 0.6256 0.1194 0.4987 0.038 Uiso 1 1 calc R . .
C46 C 0.5145(4) 0.1281(3) 0.44648(18) 0.0242(11) Uani 1 1 d . . .
H82 H 0.5294 0.1821 0.4622 0.029 Uiso 1 1 calc R . .
Ti2 Ti 0.35630(7) 0.65693(5) 0.36091(3) 0.01290(19) Uani 1 1 d . . .
Cl2 Cl 0.47087(10) 0.77731(7) 0.41575(4) 0.0202(3) Uani 1 1 d . . .
N4 N 0.3919(3) 0.6277(2) 0.29885(14) 0.0155(8) Uani 1 1 d . . .
N5 N 0.1991(3) 0.5821(2) 0.38404(13) 0.0149(8) Uani 1 1 d . . .
C47 C 0.2228(4) 0.6994(3) 0.34242(17) 0.0162(10) Uani 1 1 d . . .
C48 C 0.1186(4) 0.6608(3) 0.35298(19) 0.0234(11) Uani 1 1 d . . .
H83 H 0.0534 0.6737 0.3454 0.028 Uiso 1 1 calc R . .
C49 C 0.1071(4) 0.5987(3) 0.37622(18) 0.0188(10) Uani 1 1 d . . .
C50 C 0.2363(4) 0.7646(3) 0.3198(2) 0.0249(11) Uani 1 1 d . . .
H84 H 0.1616 0.7590 0.3034 0.037 Uiso 1 1 calc R . .
H85 H 0.2906 0.7632 0.2940 0.037 Uiso 1 1 calc R . .
H86 H 0.2655 0.8144 0.3473 0.037 Uiso 1 1 calc R . .
C51 C -0.0085(4) 0.5583(3) 0.3909(2) 0.0291(12) Uani 1 1 d . . .
H87 H -0.0139 0.5055 0.3907 0.044 Uiso 1 1 calc R . .
H88 H -0.0694 0.5554 0.3661 0.044 Uiso 1 1 calc R . .
H89 H -0.0173 0.5877 0.4256 0.044 Uiso 1 1 calc R . .
C52 C 0.4368(4) 0.6212(3) 0.25198(16) 0.0127(9) Uani 1 1 d . . .
C53 C 0.5538(4) 0.6650(2) 0.24965(16) 0.0130(9) Uani 1 1 d . . .
C54 C 0.5945(4) 0.6600(3) 0.20172(16) 0.0139(9) Uani 1 1 d . . .
H90 H 0.6726 0.6889 0.2006 0.017 Uiso 1 1 calc R . .
C55 C 0.5259(4) 0.6145(3) 0.15531(16) 0.0152(10) Uani 1 1 d . . .
C56 C 0.4133(4) 0.5714(3) 0.15843(17) 0.0146(10) Uani 1 1 d . . .
H91 H 0.3650 0.5402 0.1272 0.018 Uiso 1 1 calc R . .
C57 C 0.3673(4) 0.5717(3) 0.20512(16) 0.0136(9) Uani 1 1 d . . .
C58 C 0.6336(4) 0.7152(3) 0.29811(17) 0.0148(10) Uani 1 1 d . . .
H92 H 0.5849 0.7085 0.3267 0.018 Uiso 1 1 calc R . .
C59 C 0.5713(4) 0.6132(3) 0.10325(17) 0.0167(10) Uani 1 1 d . . .
H93 H 0.5036 0.5763 0.0780 0.020 Uiso 1 1 calc R . .
C60 C 0.2454(4) 0.5180(2) 0.20383(16) 0.0132(9) Uani 1 1 d . . .
H94 H 0.2316 0.5263 0.2409 0.016 Uiso 1 1 calc R . .
Si7 Si 0.75132(11) 0.67679(8) 0.31001(5) 0.0162(3) Uani 1 1 d . . .
Si8 Si 0.67354(11) 0.82247(7) 0.30335(5) 0.0163(3) Uani 1 1 d . . .
Si9 Si 0.68168(12) 0.56281(8) 0.09078(5) 0.0203(3) Uani 1 1 d . . .
Si10 Si 0.59654(12) 0.70779(8) 0.08802(5) 0.0203(3) Uani 1 1 d . . .
Si11 Si 0.23617(11) 0.41209(7) 0.17911(5) 0.0164(3) Uani 1 1 d . . .
Si12 Si 0.13146(11) 0.54559(8) 0.17374(5) 0.0178(3) Uani 1 1 d . . .
C61 C 0.8849(4) 0.7180(3) 0.2819(2) 0.0279(12) Uani 1 1 d . . .
H95 H 0.9365 0.6885 0.2832 0.042 Uiso 1 1 calc R . .
H96 H 0.9233 0.7727 0.3018 0.042 Uiso 1 1 calc R . .
H97 H 0.8654 0.7144 0.2459 0.042 Uiso 1 1 calc R . .
C62 C 0.7007(5) 0.5685(3) 0.2820(2) 0.0283(12) Uani 1 1 d . . .
H98 H 0.6878 0.5547 0.2443 0.042 Uiso 1 1 calc R . .
H99 H 0.6288 0.5455 0.2953 0.042 Uiso 1 1 calc R . .
H100 H 0.7592 0.5486 0.2918 0.042 Uiso 1 1 calc R . .
C63 C 0.7889(5) 0.7015(3) 0.38130(18) 0.0294(12) Uani 1 1 d . . .
H101 H 0.8487 0.6806 0.3878 0.044 Uiso 1 1 calc R . .
H102 H 0.7203 0.6787 0.3968 0.044 Uiso 1 1 calc R . .
H103 H 0.8172 0.7583 0.3965 0.044 Uiso 1 1 calc R . .
C64 C 0.7681(5) 0.8565(3) 0.25535(19) 0.0256(12) Uani 1 1 d . . .
H104 H 0.7247 0.8345 0.2209 0.038 Uiso 1 1 calc R . .
H105 H 0.8348 0.8392 0.2552 0.038 Uiso 1 1 calc R . .
H106 H 0.7943 0.9135 0.2648 0.038 Uiso 1 1 calc R . .
C65 C 0.5366(4) 0.8401(3) 0.29232(19) 0.0236(11) Uani 1 1 d . . .
H107 H 0.4859 0.8255 0.3179 0.035 Uiso 1 1 calc R . .
H108 H 0.4988 0.8085 0.2576 0.035 Uiso 1 1 calc R . .
H109 H 0.5532 0.8954 0.2957 0.035 Uiso 1 1 calc R . .
C66 C 0.7472(4) 0.8835(3) 0.36921(18) 0.0242(11) Uani 1 1 d . . .
H110 H 0.7546 0.9379 0.3738 0.036 Uiso 1 1 calc R . .
H111 H 0.8237 0.8795 0.3732 0.036 Uiso 1 1 calc R . .
H112 H 0.7018 0.8649 0.3952 0.036 Uiso 1 1 calc R . .
C67 C 0.8255(5) 0.6198(4) 0.1288(2) 0.0386(15) Uani 1 1 d . . .
H113 H 0.8177 0.6291 0.1657 0.058 Uiso 1 1 calc R . .
H114 H 0.8562 0.6698 0.1215 0.058 Uiso 1 1 calc R . .
H115 H 0.8780 0.5904 0.1192 0.058 Uiso 1 1 calc R . .
C68 C 0.7016(5) 0.5404(3) 0.02081(19) 0.0309(13) Uani 1 1 d . . .
H116 H 0.7451 0.5045 0.0126 0.046 Uiso 1 1 calc R . .
H117 H 0.7439 0.5887 0.0131 0.046 Uiso 1 1 calc R . .
H118 H 0.6263 0.5162 0.0001 0.046 Uiso 1 1 calc R . .
C69 C 0.6274(6) 0.4699(3) 0.1077(2) 0.0396(15) Uani 1 1 d . . .
H119 H 0.6843 0.4435 0.1018 0.059 Uiso 1 1 calc R . .
H120 H 0.5551 0.4362 0.0861 0.059 Uiso 1 1 calc R . .
H121 H 0.6142 0.4811 0.1442 0.059 Uiso 1 1 calc R . .
C70 C 0.7473(5) 0.7770(3) 0.1082(2) 0.0307(13) Uani 1 1 d . . .
H122 H 0.7991 0.7569 0.0862 0.046 Uiso 1 1 calc R . .
H123 H 0.7699 0.7825 0.1443 0.046 Uiso 1 1 calc R . .
H124 H 0.7519 0.8280 0.1049 0.046 Uiso 1 1 calc R . .
C71 C 0.5669(5) 0.6873(4) 0.0169(2) 0.0363(14) Uani 1 1 d . . .
H125 H 0.5848 0.7366 0.0086 0.054 Uiso 1 1 calc R . .
H126 H 0.4856 0.6563 0.0057 0.054 Uiso 1 1 calc R . .
H127 H 0.6148 0.6583 -0.0009 0.054 Uiso 1 1 calc R . .
C72 C 0.4943(5) 0.7548(3) 0.1205(2) 0.0335(14) Uani 1 1 d . . .
H128 H 0.5058 0.8037 0.1123 0.050 Uiso 1 1 calc R . .
H129 H 0.5084 0.7657 0.1580 0.050 Uiso 1 1 calc R . .
H130 H 0.4151 0.7197 0.1083 0.050 Uiso 1 1 calc R . .
C73 C 0.2685(4) 0.3805(3) 0.11098(18) 0.0236(11) Uani 1 1 d . . .
H131 H 0.3496 0.4076 0.1088 0.035 Uiso 1 1 calc R . .
H132 H 0.2199 0.3933 0.0883 0.035 Uiso 1 1 calc R . .
H133 H 0.2529 0.3242 0.1001 0.035 Uiso 1 1 calc R . .
C74 C 0.0876(4) 0.3457(3) 0.18195(18) 0.0218(11) Uani 1 1 d . . .
H134 H 0.0342 0.3452 0.1547 0.033 Uiso 1 1 calc R . .
H135 H 0.0625 0.3644 0.2157 0.033 Uiso 1 1 calc R . .
H136 H 0.0885 0.2927 0.1770 0.033 Uiso 1 1 calc R . .
C75 C 0.3460(4) 0.3963(3) 0.21922(19) 0.0233(11) Uani 1 1 d . . .
H137 H 0.3450 0.3426 0.2055 0.035 Uiso 1 1 calc R . .
H138 H 0.3279 0.4055 0.2550 0.035 Uiso 1 1 calc R . .
H139 H 0.4224 0.4325 0.2182 0.035 Uiso 1 1 calc R . .
C76 C 0.1847(5) 0.6507(3) 0.1787(2) 0.0342(13) Uani 1 1 d . . .
H140 H 0.1216 0.6653 0.1673 0.051 Uiso 1 1 calc R . .
H141 H 0.2467 0.6610 0.1568 0.051 Uiso 1 1 calc R . .
H142 H 0.2140 0.6814 0.2147 0.051 Uiso 1 1 calc R . .
C77 C 0.0850(5) 0.4909(3) 0.10353(19) 0.0291(12) Uani 1 1 d . . .
H143 H 0.0313 0.5110 0.0898 0.044 Uiso 1 1 calc R . .
H144 H 0.0471 0.4353 0.0996 0.044 Uiso 1 1 calc R . .
H145 H 0.1525 0.4977 0.0845 0.044 Uiso 1 1 calc R . .
C78 C 0.0012(4) 0.5233(3) 0.2089(2) 0.0288(12) Uani 1 1 d . . .
H146 H 0.0230 0.5504 0.2459 0.043 Uiso 1 1 calc R . .
H147 H -0.0311 0.4670 0.2035 0.043 Uiso 1 1 calc R . .
H148 H -0.0565 0.5409 0.1957 0.043 Uiso 1 1 calc R . .
C79 C 0.1878(4) 0.5231(3) 0.40988(17) 0.0160(10) Uani 1 1 d . . .
C80 C 0.1610(4) 0.4458(3) 0.37945(17) 0.0165(10) Uani 1 1 d . . .
C81 C 0.1483(4) 0.3879(3) 0.40400(19) 0.0221(11) Uani 1 1 d . . .
H149 H 0.1297 0.3351 0.3837 0.027 Uiso 1 1 calc R . .
C82 C 0.1624(4) 0.4067(3) 0.45775(19) 0.0248(11) Uani 1 1 d . . .
C83 C 0.1887(5) 0.4846(3) 0.48631(19) 0.0275(12) Uani 1 1 d . . .
H150 H 0.1980 0.4978 0.5229 0.033 Uiso 1 1 calc R . .
C84 C 0.2018(4) 0.5435(3) 0.46369(17) 0.0197(10) Uani 1 1 d . . .
C85 C 0.1430(4) 0.4258(3) 0.32179(17) 0.0232(11) Uani 1 1 d . . .
H151 H 0.0822 0.4437 0.3119 0.035 Uiso 1 1 calc R . .
H152 H 0.1203 0.3692 0.3066 0.035 Uiso 1 1 calc R . .
H153 H 0.2145 0.4514 0.3092 0.035 Uiso 1 1 calc R . .
C86 C 0.1450(6) 0.3428(4) 0.4830(2) 0.0413(15) Uani 1 1 d . . .
H154 H 0.1850 0.3650 0.5181 0.062 Uiso 1 1 calc R . .
H155 H 0.1759 0.3037 0.4629 0.062 Uiso 1 1 calc R . .
H156 H 0.0626 0.3181 0.4843 0.062 Uiso 1 1 calc R . .
C87 C 0.2270(5) 0.6262(3) 0.49620(19) 0.0317(13) Uani 1 1 d . . .
H157 H 0.2718 0.6617 0.4779 0.048 Uiso 1 1 calc R . .
H158 H 0.2711 0.6352 0.5290 0.048 Uiso 1 1 calc R . .
H159 H 0.1545 0.6358 0.5029 0.048 Uiso 1 1 calc R . .
N6 N 0.4456(3) 0.5943(2) 0.39717(14) 0.0172(8) Uani 1 1 d . . .
C88 C 0.4532(4) 0.5266(3) 0.36700(18) 0.0213(11) Uani 1 1 d . . .
H160 H 0.4211 0.5080 0.3319 0.026 Uiso 1 1 calc R . .
C89 C 0.5059(5) 0.4838(3) 0.3855(2) 0.0291(12) Uani 1 1 d . . .
H161 H 0.5095 0.4364 0.3633 0.035 Uiso 1 1 calc R . .
C90 C 0.5534(5) 0.5098(3) 0.4362(2) 0.0309(13) Uani 1 1 d . . .
H162 H 0.5903 0.4811 0.4496 0.037 Uiso 1 1 calc R . .
C91 C 0.5457(5) 0.5790(3) 0.46709(19) 0.0289(12) Uani 1 1 d . . .
H163 H 0.5771 0.5985 0.5023 0.035 Uiso 1 1 calc R . .
C92 C 0.4924(4) 0.6194(3) 0.44636(17) 0.0219(11) Uani 1 1 d . . .
H164 H 0.4886 0.6672 0.4679 0.026 Uiso 1 1 calc R . .
C93 C 1.1429(5) 0.1505(4) 0.0115(2) 0.0418(15) Uani 1 1 d . . .
H165 H 1.1422 0.1151 0.0319 0.063 Uiso 1 1 calc R . .
H166 H 1.2160 0.1940 0.0204 0.063 Uiso 1 1 calc R . .
H167 H 1.1340 0.1223 -0.0253 0.063 Uiso 1 1 calc R . .
C94 C 1.0444(5) 0.1816(3) 0.0230(2) 0.0342(14) Uani 1 1 d . . .
H168 H 0.9711 0.1372 0.0147 0.041 Uiso 1 1 calc R . .
H169 H 1.0531 0.2089 0.0604 0.041 Uiso 1 1 calc R . .
C95 C 1.0380(5) 0.2371(3) -0.0069(2) 0.0333(13) Uani 1 1 d . . .
H170 H 1.0268 0.2091 -0.0442 0.040 Uiso 1 1 calc R . .
H171 H 1.1126 0.2803 0.0004 0.040 Uiso 1 1 calc R . .
C96 C 0.9427(5) 0.2715(3) 0.0053(2) 0.0322(13) Uani 1 1 d . . .
H172 H 0.8680 0.2284 -0.0024 0.039 Uiso 1 1 calc R . .
H173 H 0.9534 0.2991 0.0427 0.039 Uiso 1 1 calc R . .
C97 C 0.9376(5) 0.3278(4) -0.0243(2) 0.0401(15) Uani 1 1 d . . .
H174 H 1.0107 0.3724 -0.0153 0.048 Uiso 1 1 calc R . .
H175 H 0.9305 0.3011 -0.0617 0.048 Uiso 1 1 calc R . .
C98 C 0.8387(6) 0.3585(4) -0.0134(3) 0.0471(16) Uani 1 1 d . . .
H176 H 0.8403 0.3943 -0.0336 0.071 Uiso 1 1 calc R . .
H177 H 0.8460 0.3861 0.0234 0.071 Uiso 1 1 calc R . .
H178 H 0.7657 0.3148 -0.0231 0.071 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'
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
N1 Ti1 C1 93.12(17) . . ?
N1 Ti1 N2 116.73(16) . . ?
C1 Ti1 N2 76.09(16) . . ?
N1 Ti1 N3 101.57(16) . . ?
C1 Ti1 N3 160.84(16) . . ?
N2 Ti1 N3 86.27(14) . . ?
N1 Ti1 Cl1 118.28(13) . . ?
C1 Ti1 Cl1 91.41(13) . . ?
N2 Ti1 Cl1 124.04(11) . . ?
N3 Ti1 Cl1 92.36(11) . . ?
C6 N1 Ti1 166.1(3) . . ?
C3 N2 C33 117.9(4) . . ?
C3 N2 Ti1 113.7(3) . . ?
C33 N2 Ti1 128.0(3) . . ?
C2 C1 C4 121.4(5) . . ?
C2 C1 Ti1 114.7(3) . . ?
C4 C1 Ti1 123.8(4) . . ?
C1 C2 C3 117.4(4) . . ?
C1 C2 H1 121.3 . . ?
C3 C2 H1 121.3 . . ?
N2 C3 C2 117.9(4) . . ?
N2 C3 C5 123.7(4) . . ?
C2 C3 C5 118.4(4) . . ?
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 . . ?
N1 C6 C11 121.6(4) . . ?
N1 C6 C7 119.8(4) . . ?
C11 C6 C7 118.6(4) . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 C12 119.5(4) . . ?
C6 C7 C12 121.2(4) . . ?
C7 C8 C9 122.6(4) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 117.5(4) . . ?
C10 C9 C13 120.3(4) . . ?
C8 C9 C13 122.2(4) . . ?
C9 C10 C11 122.4(4) . . ?
C9 C10 H9 118.8 . . ?
C11 C10 H9 118.8 . . ?
C10 C11 C6 119.5(4) . . ?
C10 C11 C14 118.3(4) . . ?
C6 C11 C14 122.2(4) . . ?
C7 C12 Si1 111.2(3) . . ?
C7 C12 Si2 112.3(3) . . ?
Si1 C12 Si2 117.7(2) . . ?
C7 C12 H10 104.7 . . ?
Si1 C12 H10 104.7 . . ?
Si2 C12 H10 104.7 . . ?
C9 C13 Si4 111.3(3) . . ?
C9 C13 Si3 113.1(3) . . ?
Si4 C13 Si3 119.7(2) . . ?
C9 C13 H11 103.5 . . ?
Si4 C13 H11 103.5 . . ?
Si3 C13 H11 103.5 . . ?
C11 C14 Si5 109.8(3) . . ?
C11 C14 Si6 114.5(3) . . ?
Si5 C14 Si6 115.9(2) . . ?
C11 C14 H12 105.2 . . ?
Si5 C14 H12 105.2 . . ?
Si6 C14 H12 105.2 . . ?
C17 Si1 C16 106.2(3) . . ?
C17 Si1 C15 109.1(3) . . ?
C16 Si1 C15 109.4(3) . . ?
C17 Si1 C12 108.8(2) . . ?
C16 Si1 C12 113.7(2) . . ?
C15 Si1 C12 109.5(2) . . ?
C19 Si2 C18 109.0(2) . . ?
C19 Si2 C20 108.7(2) . . ?
C18 Si2 C20 105.7(2) . . ?
C19 Si2 C12 109.9(2) . . ?
C18 Si2 C12 113.8(2) . . ?
C20 Si2 C12 109.5(2) . . ?
C23 Si3 C21 109.4(3) . . ?
C23 Si3 C22 108.0(3) . . ?
C21 Si3 C22 106.7(2) . . ?
C23 Si3 C13 108.1(2) . . ?
C21 Si3 C13 114.4(2) . . ?
C22 Si3 C13 110.0(2) . . ?
C26 Si4 C24 108.0(3) . . ?
C26 Si4 C25 108.7(3) . . ?
C24 Si4 C25 109.0(3) . . ?
C26 Si4 C13 108.2(2) . . ?
C24 Si4 C13 113.4(2) . . ?
C25 Si4 C13 109.3(2) . . ?
C27 Si5 C28 106.4(2) . . ?
C27 Si5 C29 110.1(2) . . ?
C28 Si5 C29 106.4(2) . . ?
C27 Si5 C14 108.3(2) . . ?
C28 Si5 C14 114.5(2) . . ?
C29 Si5 C14 111.1(2) . . ?
C30 Si6 C31 106.6(2) . . ?
C30 Si6 C32 108.8(2) . . ?
C31 Si6 C32 108.0(2) . . ?
C30 Si6 C14 111.3(2) . . ?
C31 Si6 C14 113.7(2) . . ?
C32 Si6 C14 108.3(2) . . ?
Si1 C15 H13 109.5 . . ?
Si1 C15 H14 109.5 . . ?
H13 C15 H14 109.5 . . ?
Si1 C15 H15 109.5 . . ?
H13 C15 H15 109.5 . . ?
H14 C15 H15 109.5 . . ?
Si1 C16 H16 109.5 . . ?
Si1 C16 H17 109.5 . . ?
H16 C16 H17 109.5 . . ?
Si1 C16 H18 109.5 . . ?
H16 C16 H18 109.5 . . ?
H17 C16 H18 109.5 . . ?
Si1 C17 H19 109.5 . . ?
Si1 C17 H20 109.5 . . ?
H19 C17 H20 109.5 . . ?
Si1 C17 H21 109.5 . . ?
H19 C17 H21 109.5 . . ?
H20 C17 H21 109.5 . . ?
Si2 C18 H22 109.5 . . ?
Si2 C18 H23 109.5 . . ?
H22 C18 H23 109.5 . . ?
Si2 C18 H24 109.5 . . ?
H22 C18 H24 109.5 . . ?
H23 C18 H24 109.5 . . ?
Si2 C19 H25 109.5 . . ?
Si2 C19 H26 109.5 . . ?
H25 C19 H26 109.5 . . ?
Si2 C19 H27 109.5 . . ?
H25 C19 H27 109.5 . . ?
H26 C19 H27 109.5 . . ?
Si2 C20 H28 109.5 . . ?
Si2 C20 H29 109.5 . . ?
H28 C20 H29 109.5 . . ?
Si2 C20 H30 109.5 . . ?
H28 C20 H30 109.5 . . ?
H29 C20 H30 109.5 . . ?
Si3 C21 H31 109.5 . . ?
Si3 C21 H32 109.5 . . ?
H31 C21 H32 109.5 . . ?
Si3 C21 H33 109.5 . . ?
H31 C21 H33 109.5 . . ?
H32 C21 H33 109.5 . . ?
Si3 C22 H34 109.5 . . ?
Si3 C22 H35 109.5 . . ?
H34 C22 H35 109.5 . . ?
Si3 C22 H36 109.5 . . ?
H34 C22 H36 109.5 . . ?
H35 C22 H36 109.5 . . ?
Si3 C23 H37 109.5 . . ?
Si3 C23 H38 109.5 . . ?
H37 C23 H38 109.5 . . ?
Si3 C23 H39 109.5 . . ?
H37 C23 H39 109.5 . . ?
H38 C23 H39 109.5 . . ?
Si4 C24 H40 109.5 . . ?
Si4 C24 H41 109.5 . . ?
H40 C24 H41 109.5 . . ?
Si4 C24 H42 109.5 . . ?
H40 C24 H42 109.5 . . ?
H41 C24 H42 109.5 . . ?
Si4 C25 H43 109.5 . . ?
Si4 C25 H44 109.5 . . ?
H43 C25 H44 109.5 . . ?
Si4 C25 H45 109.5 . . ?
H43 C25 H45 109.5 . . ?
H44 C25 H45 109.5 . . ?
Si4 C26 H46 109.5 . . ?
Si4 C26 H47 109.5 . . ?
H46 C26 H47 109.5 . . ?
Si4 C26 H48 109.5 . . ?
H46 C26 H48 109.5 . . ?
H47 C26 H48 109.5 . . ?
Si5 C27 H49 109.5 . . ?
Si5 C27 H50 109.5 . . ?
H49 C27 H50 109.5 . . ?
Si5 C27 H51 109.5 . . ?
H49 C27 H51 109.5 . . ?
H50 C27 H51 109.5 . . ?
Si5 C28 H52 109.5 . . ?
Si5 C28 H53 109.5 . . ?
H52 C28 H53 109.5 . . ?
Si5 C28 H54 109.5 . . ?
H52 C28 H54 109.5 . . ?
H53 C28 H54 109.5 . . ?
Si5 C29 H55 109.5 . . ?
Si5 C29 H56 109.5 . . ?
H55 C29 H56 109.5 . . ?
Si5 C29 H57 109.5 . . ?
H55 C29 H57 109.5 . . ?
H56 C29 H57 109.5 . . ?
Si6 C30 H58 109.5 . . ?
Si6 C30 H59 109.5 . . ?
H58 C30 H59 109.5 . . ?
Si6 C30 H60 109.5 . . ?
H58 C30 H60 109.5 . . ?
H59 C30 H60 109.5 . . ?
Si6 C31 H61 109.5 . . ?
Si6 C31 H62 109.5 . . ?
H61 C31 H62 109.5 . . ?
Si6 C31 H63 109.5 . . ?
H61 C31 H63 109.5 . . ?
H62 C31 H63 109.5 . . ?
Si6 C32 H64 109.5 . . ?
Si6 C32 H65 109.5 . . ?
H64 C32 H65 109.5 . . ?
Si6 C32 H66 109.5 . . ?
H64 C32 H66 109.5 . . ?
H65 C32 H66 109.5 . . ?
C34 C33 C38 121.9(4) . . ?
C34 C33 N2 119.2(4) . . ?
C38 C33 N2 118.9(4) . . ?
C33 C34 C35 118.4(4) . . ?
C33 C34 C39 120.1(4) . . ?
C35 C34 C39 121.4(4) . . ?
C34 C35 C36 121.4(4) . . ?
C34 C35 H67 119.3 . . ?
C36 C35 H67 119.3 . . ?
C37 C36 C35 118.3(4) . . ?
C37 C36 C40 121.8(5) . . ?
C35 C36 C40 120.0(5) . . ?
C36 C37 C38 122.4(5) . . ?
C36 C37 H68 118.8 . . ?
C38 C37 H68 118.8 . . ?
C33 C38 C37 117.6(5) . . ?
C33 C38 C41 121.5(4) . . ?
C37 C38 C41 120.9(4) . . ?
C34 C39 H69 109.5 . . ?
C34 C39 H70 109.5 . . ?
H69 C39 H70 109.5 . . ?
C34 C39 H71 109.5 . . ?
H69 C39 H71 109.5 . . ?
H70 C39 H71 109.5 . . ?
C36 C40 H72 109.5 . . ?
C36 C40 H73 109.5 . . ?
H72 C40 H73 109.5 . . ?
C36 C40 H74 109.5 . . ?
H72 C40 H74 109.5 . . ?
H73 C40 H74 109.5 . . ?
C38 C41 H75 109.5 . . ?
C38 C41 H76 109.5 . . ?
H75 C41 H76 109.5 . . ?
C38 C41 H77 109.5 . . ?
H75 C41 H77 109.5 . . ?
H76 C41 H77 109.5 . . ?
C46 N3 C42 116.7(4) . . ?
C46 N3 Ti1 123.8(3) . . ?
C42 N3 Ti1 119.0(3) . . ?
N3 C42 C43 123.2(5) . . ?
N3 C42 H78 118.4 . . ?
C43 C42 H78 118.4 . . ?
C42 C43 C44 119.3(5) . . ?
C42 C43 H79 120.4 . . ?
C44 C43 H79 120.4 . . ?
C43 C44 C45 118.7(5) . . ?
C43 C44 H80 120.6 . . ?
C45 C44 H80 120.6 . . ?
C46 C45 C44 118.2(5) . . ?
C46 C45 H81 120.9 . . ?
C44 C45 H81 120.9 . . ?
N3 C46 C45 123.8(5) . . ?
N3 C46 H82 118.1 . . ?
C45 C46 H82 118.1 . . ?
N4 Ti2 C47 97.40(17) . . ?
N4 Ti2 N5 119.42(16) . . ?
C47 Ti2 N5 76.00(16) . . ?
N4 Ti2 N6 97.72(16) . . ?
C47 Ti2 N6 159.00(16) . . ?
N5 Ti2 N6 83.90(14) . . ?
N4 Ti2 Cl2 118.16(13) . . ?
C47 Ti2 Cl2 94.10(13) . . ?
N5 Ti2 Cl2 122.34(10) . . ?
N6 Ti2 Cl2 91.52(11) . . ?
C52 N4 Ti2 167.3(3) . . ?
C49 N5 C79 116.8(4) . . ?
C49 N5 Ti2 113.9(3) . . ?
C79 N5 Ti2 129.0(3) . . ?
C48 C47 C50 119.4(4) . . ?
C48 C47 Ti2 113.8(3) . . ?
C50 C47 Ti2 126.9(3) . . ?
C47 C48 C49 118.8(4) . . ?
C47 C48 H83 120.6 . . ?
C49 C48 H83 120.6 . . ?
N5 C49 C48 117.5(4) . . ?
N5 C49 C51 123.6(4) . . ?
C48 C49 C51 118.9(4) . . ?
C47 C50 H84 109.5 . . ?
C47 C50 H85 109.5 . . ?
H84 C50 H85 109.5 . . ?
C47 C50 H86 109.5 . . ?
H84 C50 H86 109.5 . . ?
H85 C50 H86 109.5 . . ?
C49 C51 H87 109.5 . . ?
C49 C51 H88 109.5 . . ?
H87 C51 H88 109.5 . . ?
C49 C51 H89 109.5 . . ?
H87 C51 H89 109.5 . . ?
H88 C51 H89 109.5 . . ?
N4 C52 C57 120.8(4) . . ?
N4 C52 C53 120.7(4) . . ?
C57 C52 C53 118.6(4) . . ?
C54 C53 C52 119.1(4) . . ?
C54 C53 C58 119.8(4) . . ?
C52 C53 C58 121.1(4) . . ?
C53 C54 C55 122.9(4) . . ?
C53 C54 H90 118.5 . . ?
C55 C54 H90 118.5 . . ?
C56 C55 C54 117.0(4) . . ?
C56 C55 C59 121.2(4) . . ?
C54 C55 C59 121.7(4) . . ?
C55 C56 C57 123.3(4) . . ?
C55 C56 H91 118.4 . . ?
C57 C56 H91 118.4 . . ?
C56 C57 C52 118.9(4) . . ?
C56 C57 C60 118.5(4) . . ?
C52 C57 C60 122.6(4) . . ?
C53 C58 Si7 112.7(3) . . ?
C53 C58 Si8 111.0(3) . . ?
Si7 C58 Si8 118.7(2) . . ?
C53 C58 H92 104.2 . . ?
Si7 C58 H92 104.2 . . ?
Si8 C58 H92 104.2 . . ?
C55 C59 Si10 112.5(3) . . ?
C55 C59 Si9 112.7(3) . . ?
Si10 C59 Si9 120.0(2) . . ?
C55 C59 H93 103.0 . . ?
Si10 C59 H93 103.0 . . ?
Si9 C59 H93 103.0 . . ?
C57 C60 Si12 113.9(3) . . ?
C57 C60 Si11 110.4(3) . . ?
Si12 C60 Si11 116.5(2) . . ?
C57 C60 H94 104.9 . . ?
Si12 C60 H94 104.9 . . ?
Si11 C60 H94 104.9 . . ?
C61 Si7 C62 107.9(2) . . ?
C61 Si7 C63 107.9(2) . . ?
C62 Si7 C63 108.4(2) . . ?
C61 Si7 C58 113.5(2) . . ?
C62 Si7 C58 110.1(2) . . ?
C63 Si7 C58 108.9(2) . . ?
C65 Si8 C66 109.7(2) . . ?
C65 Si8 C64 106.8(2) . . ?
C66 Si8 C64 107.6(2) . . ?
C65 Si8 C58 106.8(2) . . ?
C66 Si8 C58 110.0(2) . . ?
C64 Si8 C58 115.9(2) . . ?
C69 Si9 C67 107.1(3) . . ?
C69 Si9 C68 109.0(3) . . ?
C67 Si9 C68 108.1(3) . . ?
C69 Si9 C59 108.7(2) . . ?
C67 Si9 C59 114.7(2) . . ?
C68 Si9 C59 109.1(2) . . ?
C71 Si10 C70 107.4(3) . . ?
C71 Si10 C72 108.4(3) . . ?
C70 Si10 C72 109.6(3) . . ?
C71 Si10 C59 109.2(2) . . ?
C70 Si10 C59 113.3(2) . . ?
C72 Si10 C59 108.8(2) . . ?
C73 Si11 C75 105.3(2) . . ?
C73 Si11 C74 106.5(2) . . ?
C75 Si11 C74 110.7(2) . . ?
C73 Si11 C60 115.0(2) . . ?
C75 Si11 C60 108.9(2) . . ?
C74 Si11 C60 110.4(2) . . ?
C76 Si12 C78 109.6(3) . . ?
C76 Si12 C77 106.9(3) . . ?
C78 Si12 C77 107.5(3) . . ?
C76 Si12 C60 110.7(2) . . ?
C78 Si12 C60 108.3(2) . . ?
C77 Si12 C60 113.8(2) . . ?
Si7 C61 H95 109.5 . . ?
Si7 C61 H96 109.5 . . ?
H95 C61 H96 109.5 . . ?
Si7 C61 H97 109.5 . . ?
H95 C61 H97 109.5 . . ?
H96 C61 H97 109.5 . . ?
Si7 C62 H98 109.5 . . ?
Si7 C62 H99 109.5 . . ?
H98 C62 H99 109.5 . . ?
Si7 C62 H100 109.5 . . ?
H98 C62 H100 109.5 . . ?
H99 C62 H100 109.5 . . ?
Si7 C63 H101 109.5 . . ?
Si7 C63 H102 109.5 . . ?
H101 C63 H102 109.5 . . ?
Si7 C63 H103 109.5 . . ?
H101 C63 H103 109.5 . . ?
H102 C63 H103 109.5 . . ?
Si8 C64 H104 109.5 . . ?
Si8 C64 H105 109.5 . . ?
H104 C64 H105 109.5 . . ?
Si8 C64 H106 109.5 . . ?
H104 C64 H106 109.5 . . ?
H105 C64 H106 109.5 . . ?
Si8 C65 H107 109.5 . . ?
Si8 C65 H108 109.5 . . ?
H107 C65 H108 109.5 . . ?
Si8 C65 H109 109.5 . . ?
H107 C65 H109 109.5 . . ?
H108 C65 H109 109.5 . . ?
Si8 C66 H110 109.5 . . ?
Si8 C66 H111 109.5 . . ?
H110 C66 H111 109.5 . . ?
Si8 C66 H112 109.5 . . ?
H110 C66 H112 109.5 . . ?
H111 C66 H112 109.5 . . ?
Si9 C67 H113 109.5 . . ?
Si9 C67 H114 109.5 . . ?
H113 C67 H114 109.5 . . ?
Si9 C67 H115 109.5 . . ?
H113 C67 H115 109.5 . . ?
H114 C67 H115 109.5 . . ?
Si9 C68 H116 109.5 . . ?
Si9 C68 H117 109.5 . . ?
H116 C68 H117 109.5 . . ?
Si9 C68 H118 109.5 . . ?
H116 C68 H118 109.5 . . ?
H117 C68 H118 109.5 . . ?
Si9 C69 H119 109.5 . . ?
Si9 C69 H120 109.5 . . ?
H119 C69 H120 109.5 . . ?
Si9 C69 H121 109.5 . . ?
H119 C69 H121 109.5 . . ?
H120 C69 H121 109.5 . . ?
Si10 C70 H122 109.5 . . ?
Si10 C70 H123 109.5 . . ?
H122 C70 H123 109.5 . . ?
Si10 C70 H124 109.5 . . ?
H122 C70 H124 109.5 . . ?
H123 C70 H124 109.5 . . ?
Si10 C71 H125 109.5 . . ?
Si10 C71 H126 109.5 . . ?
H125 C71 H126 109.5 . . ?
Si10 C71 H127 109.5 . . ?
H125 C71 H127 109.5 . . ?
H126 C71 H127 109.5 . . ?
Si10 C72 H128 109.5 . . ?
Si10 C72 H129 109.5 . . ?
H128 C72 H129 109.5 . . ?
Si10 C72 H130 109.5 . . ?
H128 C72 H130 109.5 . . ?
H129 C72 H130 109.5 . . ?
Si11 C73 H131 109.5 . . ?
Si11 C73 H132 109.5 . . ?
H131 C73 H132 109.5 . . ?
Si11 C73 H133 109.5 . . ?
H131 C73 H133 109.5 . . ?
H132 C73 H133 109.5 . . ?
Si11 C74 H134 109.5 . . ?
Si11 C74 H135 109.5 . . ?
H134 C74 H135 109.5 . . ?
Si11 C74 H136 109.5 . . ?
H134 C74 H136 109.5 . . ?
H135 C74 H136 109.5 . . ?
Si11 C75 H137 109.5 . . ?
Si11 C75 H138 109.5 . . ?
H137 C75 H138 109.5 . . ?
Si11 C75 H139 109.5 . . ?
H137 C75 H139 109.5 . . ?
H138 C75 H139 109.5 . . ?
Si12 C76 H140 109.5 . . ?
Si12 C76 H141 109.5 . . ?
H140 C76 H141 109.5 . . ?
Si12 C76 H142 109.5 . . ?
H140 C76 H142 109.5 . . ?
H141 C76 H142 109.5 . . ?
Si12 C77 H143 109.5 . . ?
Si12 C77 H144 109.5 . . ?
H143 C77 H144 109.5 . . ?
Si12 C77 H145 109.5 . . ?
H143 C77 H145 109.5 . . ?
H144 C77 H145 109.5 . . ?
Si12 C78 H146 109.5 . . ?
Si12 C78 H147 109.5 . . ?
H146 C78 H147 109.5 . . ?
Si12 C78 H148 109.5 . . ?
H146 C78 H148 109.5 . . ?
H147 C78 H148 109.5 . . ?
C84 C79 C80 121.5(4) . . ?
C84 C79 N5 120.3(4) . . ?
C80 C79 N5 118.1(4) . . ?
C79 C80 C81 118.7(4) . . ?
C79 C80 C85 120.0(4) . . ?
C81 C80 C85 121.3(4) . . ?
C82 C81 C80 121.0(4) . . ?
C82 C81 H149 119.5 . . ?
C80 C81 H149 119.5 . . ?
C83 C82 C81 118.0(4) . . ?
C83 C82 C86 122.3(5) . . ?
C81 C82 C86 119.7(5) . . ?
C84 C83 C82 122.9(5) . . ?
C84 C83 H150 118.5 . . ?
C82 C83 H150 118.5 . . ?
C83 C84 C79 117.8(4) . . ?
C83 C84 C87 120.8(4) . . ?
C79 C84 C87 121.3(4) . . ?
C80 C85 H151 109.5 . . ?
C80 C85 H152 109.5 . . ?
H151 C85 H152 109.5 . . ?
C80 C85 H153 109.5 . . ?
H151 C85 H153 109.5 . . ?
H152 C85 H153 109.5 . . ?
C82 C86 H154 109.5 . . ?
C82 C86 H155 109.5 . . ?
H154 C86 H155 109.5 . . ?
C82 C86 H156 109.5 . . ?
H154 C86 H156 109.5 . . ?
H155 C86 H156 109.5 . . ?
C84 C87 H157 109.5 . . ?
C84 C87 H158 109.5 . . ?
H157 C87 H158 109.5 . . ?
C84 C87 H159 109.5 . . ?
H157 C87 H159 109.5 . . ?
H158 C87 H159 109.5 . . ?
C92 N6 C88 117.7(4) . . ?
C92 N6 Ti2 124.7(3) . . ?
C88 N6 Ti2 117.7(3) . . ?
N6 C88 C89 122.2(4) . . ?
N6 C88 H160 118.9 . . ?
C89 C88 H160 118.9 . . ?
C88 C89 C90 119.9(5) . . ?
C88 C89 H161 120.0 . . ?
C90 C89 H161 120.0 . . ?
C89 C90 C91 118.0(5) . . ?
C89 C90 H162 121.0 . . ?
C91 C90 H162 121.0 . . ?
C92 C91 C90 119.5(5) . . ?
C92 C91 H163 120.2 . . ?
C90 C91 H163 120.2 . . ?
N6 C92 C91 122.8(4) . . ?
N6 C92 H164 118.6 . . ?
C91 C92 H164 118.6 . . ?
C94 C93 H165 109.5 . . ?
C94 C93 H166 109.5 . . ?
H165 C93 H166 109.5 . . ?
C94 C93 H167 109.5 . . ?
H165 C93 H167 109.5 . . ?
H166 C93 H167 109.5 . . ?
C95 C94 C93 113.5(5) . . ?
C95 C94 H168 108.9 . . ?
C93 C94 H168 108.9 . . ?
C95 C94 H169 108.9 . . ?
C93 C94 H169 108.9 . . ?
H168 C94 H169 107.7 . . ?
C94 C95 C96 114.8(5) . . ?
C94 C95 H170 108.6 . . ?
C96 C95 H170 108.6 . . ?
C94 C95 H171 108.6 . . ?
C96 C95 H171 108.6 . . ?
H170 C95 H171 107.6 . . ?
C97 C96 C95 114.5(5) . . ?
C97 C96 H172 108.6 . . ?
C95 C96 H172 108.6 . . ?
C97 C96 H173 108.6 . . ?
C95 C96 H173 108.6 . . ?
H172 C96 H173 107.6 . . ?
C98 C97 C96 113.6(5) . . ?
C98 C97 H174 108.8 . . ?
C96 C97 H174 108.8 . . ?
C98 C97 H175 108.8 . . ?
C96 C97 H175 108.8 . . ?
H174 C97 H175 107.7 . . ?
C97 C98 H176 109.5 . . ?
C97 C98 H177 109.5 . . ?
H176 C98 H177 109.5 . . ?
C97 C98 H178 109.5 . . ?
H176 C98 H178 109.5 . . ?
H177 C98 H178 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 N1 1.730(4) . ?
Ti1 C1 2.149(5) . ?
Ti1 N2 2.200(4) . ?
Ti1 N3 2.278(4) . ?
Ti1 Cl1 2.3347(15) . ?
N1 C6 1.396(5) . ?
N2 C3 1.315(6) . ?
N2 C33 1.450(6) . ?
C1 C2 1.340(7) . ?
C1 C4 1.495(6) . ?
C2 C3 1.447(6) . ?
C2 H1 0.9500 . ?
C3 C5 1.506(7) . ?
C4 H2 0.9800 . ?
C4 H3 0.9800 . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
C6 C11 1.421(6) . ?
C6 C7 1.431(6) . ?
C7 C8 1.392(6) . ?
C7 C12 1.511(6) . ?
C8 C9 1.398(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(6) . ?
C9 C13 1.524(6) . ?
C10 C11 1.396(6) . ?
C10 H9 0.9500 . ?
C11 C14 1.527(6) . ?
C12 Si1 1.886(5) . ?
C12 Si2 1.895(5) . ?
C12 H10 1.0000 . ?
C13 Si4 1.891(5) . ?
C13 Si3 1.892(5) . ?
C13 H11 1.0000 . ?
C14 Si5 1.896(5) . ?
C14 Si6 1.899(5) . ?
C14 H12 1.0000 . ?
Si1 C17 1.858(5) . ?
Si1 C16 1.864(5) . ?
Si1 C15 1.866(5) . ?
Si2 C19 1.862(5) . ?
Si2 C18 1.874(5) . ?
Si2 C20 1.881(5) . ?
Si3 C23 1.871(5) . ?
Si3 C21 1.872(5) . ?
Si3 C22 1.883(5) . ?
Si4 C26 1.865(6) . ?
Si4 C24 1.868(6) . ?
Si4 C25 1.868(5) . ?
Si5 C27 1.862(5) . ?
Si5 C28 1.871(5) . ?
Si5 C29 1.875(5) . ?
Si6 C30 1.857(5) . ?
Si6 C31 1.871(5) . ?
Si6 C32 1.874(5) . ?
C15 H13 0.9800 . ?
C15 H14 0.9800 . ?
C15 H15 0.9800 . ?
C16 H16 0.9800 . ?
C16 H17 0.9800 . ?
C16 H18 0.9800 . ?
C17 H19 0.9800 . ?
C17 H20 0.9800 . ?
C17 H21 0.9800 . ?
C18 H22 0.9800 . ?
C18 H23 0.9800 . ?
C18 H24 0.9800 . ?
C19 H25 0.9800 . ?
C19 H26 0.9800 . ?
C19 H27 0.9800 . ?
C20 H28 0.9800 . ?
C20 H29 0.9800 . ?
C20 H30 0.9800 . ?
C21 H31 0.9800 . ?
C21 H32 0.9800 . ?
C21 H33 0.9800 . ?
C22 H34 0.9800 . ?
C22 H35 0.9800 . ?
C22 H36 0.9800 . ?
C23 H37 0.9800 . ?
C23 H38 0.9800 . ?
C23 H39 0.9800 . ?
C24 H40 0.9800 . ?
C24 H41 0.9800 . ?
C24 H42 0.9800 . ?
C25 H43 0.9800 . ?
C25 H44 0.9800 . ?
C25 H45 0.9800 . ?
C26 H46 0.9800 . ?
C26 H47 0.9800 . ?
C26 H48 0.9800 . ?
C27 H49 0.9800 . ?
C27 H50 0.9800 . ?
C27 H51 0.9800 . ?
C28 H52 0.9800 . ?
C28 H53 0.9800 . ?
C28 H54 0.9800 . ?
C29 H55 0.9800 . ?
C29 H56 0.9800 . ?
C29 H57 0.9800 . ?
C30 H58 0.9800 . ?
C30 H59 0.9800 . ?
C30 H60 0.9800 . ?
C31 H61 0.9800 . ?
C31 H62 0.9800 . ?
C31 H63 0.9800 . ?
C32 H64 0.9800 . ?
C32 H65 0.9800 . ?
C32 H66 0.9800 . ?
C33 C34 1.389(6) . ?
C33 C38 1.396(6) . ?
C34 C35 1.396(6) . ?
C34 C39 1.497(6) . ?
C35 C36 1.397(7) . ?
C35 H67 0.9500 . ?
C36 C37 1.380(7) . ?
C36 C40 1.515(7) . ?
C37 C38 1.399(7) . ?
C37 H68 0.9500 . ?
C38 C41 1.511(7) . ?
C39 H69 0.9800 . ?
C39 H70 0.9800 . ?
C39 H71 0.9800 . ?
C40 H72 0.9800 . ?
C40 H73 0.9800 . ?
C40 H74 0.9800 . ?
C41 H75 0.9800 . ?
C41 H76 0.9800 . ?
C41 H77 0.9800 . ?
N3 C46 1.341(6) . ?
N3 C42 1.346(6) . ?
C42 C43 1.370(7) . ?
C42 H78 0.9500 . ?
C43 C44 1.373(7) . ?
C43 H79 0.9500 . ?
C44 C45 1.390(8) . ?
C44 H80 0.9500 . ?
C45 C46 1.375(7) . ?
C45 H81 0.9500 . ?
C46 H82 0.9500 . ?
Ti2 N4 1.733(4) . ?
Ti2 C47 2.164(5) . ?
Ti2 N5 2.223(4) . ?
Ti2 N6 2.249(4) . ?
Ti2 Cl2 2.3265(15) . ?
N4 C52 1.387(5) . ?
N5 C49 1.303(6) . ?
N5 C79 1.450(6) . ?
C47 C48 1.342(7) . ?
C47 C50 1.491(6) . ?
C48 C49 1.453(7) . ?
C48 H83 0.9500 . ?
C49 C51 1.508(6) . ?
C50 H84 0.9800 . ?
C50 H85 0.9800 . ?
C50 H86 0.9800 . ?
C51 H87 0.9800 . ?
C51 H88 0.9800 . ?
C51 H89 0.9800 . ?
C52 C57 1.423(6) . ?
C52 C53 1.430(6) . ?
C53 C54 1.392(6) . ?
C53 C58 1.507(6) . ?
C54 C55 1.395(6) . ?
C54 H90 0.9500 . ?
C55 C56 1.387(6) . ?
C55 C59 1.526(6) . ?
C56 C57 1.397(6) . ?
C56 H91 0.9500 . ?
C57 C60 1.518(6) . ?
C58 Si7 1.885(5) . ?
C58 Si8 1.898(5) . ?
C58 H92 1.0000 . ?
C59 Si10 1.883(5) . ?
C59 Si9 1.890(5) . ?
C59 H93 1.0000 . ?
C60 Si12 1.897(5) . ?
C60 Si11 1.900(5) . ?
C60 H94 1.0000 . ?
Si7 C61 1.861(5) . ?
Si7 C62 1.868(5) . ?
Si7 C63 1.873(5) . ?
Si8 C65 1.863(5) . ?
Si8 C66 1.868(5) . ?
Si8 C64 1.873(5) . ?
Si9 C69 1.863(5) . ?
Si9 C67 1.866(6) . ?
Si9 C68 1.867(5) . ?
Si10 C71 1.866(5) . ?
Si10 C70 1.869(6) . ?
Si10 C72 1.872(5) . ?
Si11 C73 1.872(5) . ?
Si11 C75 1.874(5) . ?
Si11 C74 1.881(5) . ?
Si12 C76 1.853(5) . ?
Si12 C78 1.876(5) . ?
Si12 C77 1.878(5) . ?
C61 H95 0.9800 . ?
C61 H96 0.9800 . ?
C61 H97 0.9800 . ?
C62 H98 0.9800 . ?
C62 H99 0.9800 . ?
C62 H100 0.9800 . ?
C63 H101 0.9800 . ?
C63 H102 0.9800 . ?
C63 H103 0.9800 . ?
C64 H104 0.9800 . ?
C64 H105 0.9800 . ?
C64 H106 0.9800 . ?
C65 H107 0.9800 . ?
C65 H108 0.9800 . ?
C65 H109 0.9800 . ?
C66 H110 0.9800 . ?
C66 H111 0.9800 . ?
C66 H112 0.9800 . ?
C67 H113 0.9800 . ?
C67 H114 0.9800 . ?
C67 H115 0.9800 . ?
C68 H116 0.9800 . ?
C68 H117 0.9800 . ?
C68 H118 0.9800 . ?
C69 H119 0.9800 . ?
C69 H120 0.9800 . ?
C69 H121 0.9800 . ?
C70 H122 0.9800 . ?
C70 H123 0.9800 . ?
C70 H124 0.9800 . ?
C71 H125 0.9800 . ?
C71 H126 0.9800 . ?
C71 H127 0.9800 . ?
C72 H128 0.9800 . ?
C72 H129 0.9800 . ?
C72 H130 0.9800 . ?
C73 H131 0.9800 . ?
C73 H132 0.9800 . ?
C73 H133 0.9800 . ?
C74 H134 0.9800 . ?
C74 H135 0.9800 . ?
C74 H136 0.9800 . ?
C75 H137 0.9800 . ?
C75 H138 0.9800 . ?
C75 H139 0.9800 . ?
C76 H140 0.9800 . ?
C76 H141 0.9800 . ?
C76 H142 0.9800 . ?
C77 H143 0.9800 . ?
C77 H144 0.9800 . ?
C77 H145 0.9800 . ?
C78 H146 0.9800 . ?
C78 H147 0.9800 . ?
C78 H148 0.9800 . ?
C79 C84 1.396(6) . ?
C79 C80 1.397(6) . ?
C80 C81 1.405(6) . ?
C80 C85 1.499(6) . ?
C81 C82 1.396(7) . ?
C81 H149 0.9500 . ?
C82 C83 1.394(7) . ?
C82 C86 1.510(7) . ?
C83 C84 1.386(7) . ?
C83 H150 0.9500 . ?
C84 C87 1.500(7) . ?
C85 H151 0.9800 . ?
C85 H152 0.9800 . ?
C85 H153 0.9800 . ?
C86 H154 0.9800 . ?
C86 H155 0.9800 . ?
C86 H156 0.9800 . ?
C87 H157 0.9800 . ?
C87 H158 0.9800 . ?
C87 H159 0.9800 . ?
N6 C92 1.337(6) . ?
N6 C88 1.353(6) . ?
C88 C89 1.375(7) . ?
C88 H160 0.9500 . ?
C89 C90 1.377(7) . ?
C89 H161 0.9500 . ?
C90 C91 1.383(7) . ?
C90 H162 0.9500 . ?
C91 C92 1.376(7) . ?
C91 H163 0.9500 . ?
C92 H164 0.9500 . ?
C93 C94 1.518(8) . ?
C93 H165 0.9800 . ?
C93 H166 0.9800 . ?
C93 H167 0.9800 . ?
C94 C95 1.515(8) . ?
C94 H168 0.9900 . ?
C94 H169 0.9900 . ?
C95 C96 1.521(8) . ?
C95 H170 0.9900 . ?
C95 H171 0.9900 . ?
C96 C97 1.518(8) . ?
C96 H172 0.9900 . ?
C96 H173 0.9900 . ?
C97 C98 1.517(8) . ?
C97 H174 0.9900 . ?
C97 H175 0.9900 . ?
C98 H176 0.9800 . ?
C98 H177 0.9800 . ?
C98 H178 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
C1 Ti1 N1 C6 68.1(14) . . . . ?
N2 Ti1 N1 C6 144.1(13) . . . . ?
N3 Ti1 N1 C6 -124.3(14) . . . . ?
Cl1 Ti1 N1 C6 -25.2(14) . . . . ?
N1 Ti1 N2 C3 -86.6(3) . . . . ?
C1 Ti1 N2 C3 -0.2(3) . . . . ?
N3 Ti1 N2 C3 172.3(3) . . . . ?
Cl1 Ti1 N2 C3 82.0(3) . . . . ?
N1 Ti1 N2 C33 100.3(4) . . . . ?
C1 Ti1 N2 C33 -173.3(4) . . . . ?
N3 Ti1 N2 C33 -0.8(4) . . . . ?
Cl1 Ti1 N2 C33 -91.1(4) . . . . ?
N1 Ti1 C1 C2 114.1(4) . . . . ?
N2 Ti1 C1 C2 -2.7(3) . . . . ?
N3 Ti1 C1 C2 -26.2(7) . . . . ?
Cl1 Ti1 C1 C2 -127.5(3) . . . . ?
N1 Ti1 C1 C4 -62.6(4) . . . . ?
N2 Ti1 C1 C4 -179.4(4) . . . . ?
N3 Ti1 C1 C4 157.2(4) . . . . ?
Cl1 Ti1 C1 C4 55.8(4) . . . . ?
C4 C1 C2 C3 -178.2(4) . . . . ?
Ti1 C1 C2 C3 5.1(5) . . . . ?
C33 N2 C3 C2 176.7(4) . . . . ?
Ti1 N2 C3 C2 2.9(5) . . . . ?
C33 N2 C3 C5 -2.8(7) . . . . ?
Ti1 N2 C3 C5 -176.7(4) . . . . ?
C1 C2 C3 N2 -5.4(6) . . . . ?
C1 C2 C3 C5 174.1(4) . . . . ?
Ti1 N1 C6 C11 -131.6(12) . . . . ?
Ti1 N1 C6 C7 47.2(15) . . . . ?
N1 C6 C7 C8 -178.6(4) . . . . ?
C11 C6 C7 C8 0.2(6) . . . . ?
N1 C6 C7 C12 0.6(6) . . . . ?
C11 C6 C7 C12 179.5(4) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C12 C7 C8 C9 -178.4(4) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C7 C8 C9 C13 179.1(4) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C13 C9 C10 C11 179.2(4) . . . . ?
C9 C10 C11 C6 2.4(6) . . . . ?
C9 C10 C11 C14 -177.3(4) . . . . ?
N1 C6 C11 C10 177.0(4) . . . . ?
C7 C6 C11 C10 -1.8(6) . . . . ?
N1 C6 C11 C14 -3.3(6) . . . . ?
C7 C6 C11 C14 177.9(4) . . . . ?
C8 C7 C12 Si1 -76.9(5) . . . . ?
C6 C7 C12 Si1 103.9(4) . . . . ?
C8 C7 C12 Si2 57.5(5) . . . . ?
C6 C7 C12 Si2 -121.7(4) . . . . ?
C10 C9 C13 Si4 103.8(4) . . . . ?
C8 C9 C13 Si4 -75.6(5) . . . . ?
C10 C9 C13 Si3 -118.1(4) . . . . ?
C8 C9 C13 Si3 62.4(5) . . . . ?
C10 C11 C14 Si5 68.7(4) . . . . ?
C6 C11 C14 Si5 -111.0(4) . . . . ?
C10 C11 C14 Si6 -63.6(5) . . . . ?
C6 C11 C14 Si6 116.7(4) . . . . ?
C7 C12 Si1 C17 -52.1(4) . . . . ?
Si2 C12 Si1 C17 176.3(3) . . . . ?
C7 C12 Si1 C16 66.0(4) . . . . ?
Si2 C12 Si1 C16 -65.6(3) . . . . ?
C7 C12 Si1 C15 -171.2(4) . . . . ?
Si2 C12 Si1 C15 57.2(3) . . . . ?
C7 C12 Si2 C19 33.1(4) . . . . ?
Si1 C12 Si2 C19 164.3(3) . . . . ?
C7 C12 Si2 C18 -89.5(4) . . . . ?
Si1 C12 Si2 C18 41.6(3) . . . . ?
C7 C12 Si2 C20 152.4(3) . . . . ?
Si1 C12 Si2 C20 -76.4(3) . . . . ?
C9 C13 Si3 C23 38.7(4) . . . . ?
Si4 C13 Si3 C23 172.8(3) . . . . ?
C9 C13 Si3 C21 -83.6(4) . . . . ?
Si4 C13 Si3 C21 50.6(3) . . . . ?
C9 C13 Si3 C22 156.4(3) . . . . ?
Si4 C13 Si3 C22 -69.4(3) . . . . ?
C9 C13 Si4 C26 -43.4(4) . . . . ?
Si3 C13 Si4 C26 -178.3(3) . . . . ?
C9 C13 Si4 C24 76.4(4) . . . . ?
Si3 C13 Si4 C24 -58.5(3) . . . . ?
C9 C13 Si4 C25 -161.7(3) . . . . ?
Si3 C13 Si4 C25 63.4(3) . . . . ?
C11 C14 Si5 C27 59.2(3) . . . . ?
Si6 C14 Si5 C27 -169.2(2) . . . . ?
C11 C14 Si5 C28 -59.3(4) . . . . ?
Si6 C14 Si5 C28 72.3(3) . . . . ?
C11 C14 Si5 C29 -179.8(3) . . . . ?
Si6 C14 Si5 C29 -48.2(3) . . . . ?
C11 C14 Si6 C30 -31.6(4) . . . . ?
Si5 C14 Si6 C30 -160.9(3) . . . . ?
C11 C14 Si6 C31 88.8(4) . . . . ?
Si5 C14 Si6 C31 -40.5(3) . . . . ?
C11 C14 Si6 C32 -151.2(3) . . . . ?
Si5 C14 Si6 C32 79.5(3) . . . . ?
C3 N2 C33 C34 86.0(5) . . . . ?
Ti1 N2 C33 C34 -101.1(5) . . . . ?
C3 N2 C33 C38 -95.5(5) . . . . ?
Ti1 N2 C33 C38 77.4(5) . . . . ?
C38 C33 C34 C35 -0.8(7) . . . . ?
N2 C33 C34 C35 177.6(4) . . . . ?
C38 C33 C34 C39 179.8(4) . . . . ?
N2 C33 C34 C39 -1.8(6) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C39 C34 C35 C36 -179.8(4) . . . . ?
C34 C35 C36 C37 0.0(7) . . . . ?
C34 C35 C36 C40 179.4(5) . . . . ?
C35 C36 C37 C38 -0.7(8) . . . . ?
C40 C36 C37 C38 179.8(5) . . . . ?
C34 C33 C38 C37 0.1(7) . . . . ?
N2 C33 C38 C37 -178.4(4) . . . . ?
C34 C33 C38 C41 -179.1(4) . . . . ?
N2 C33 C38 C41 2.4(7) . . . . ?
C36 C37 C38 C33 0.7(8) . . . . ?
C36 C37 C38 C41 179.9(5) . . . . ?
N1 Ti1 N3 C46 123.8(4) . . . . ?
C1 Ti1 N3 C46 -96.9(6) . . . . ?
N2 Ti1 N3 C46 -119.7(4) . . . . ?
Cl1 Ti1 N3 C46 4.3(4) . . . . ?
N1 Ti1 N3 C42 -48.1(4) . . . . ?
C1 Ti1 N3 C42 91.2(6) . . . . ?
N2 Ti1 N3 C42 68.4(3) . . . . ?
Cl1 Ti1 N3 C42 -167.6(3) . . . . ?
C46 N3 C42 C43 0.4(7) . . . . ?
Ti1 N3 C42 C43 172.9(4) . . . . ?
N3 C42 C43 C44 -2.1(7) . . . . ?
C42 C43 C44 C45 2.4(8) . . . . ?
C43 C44 C45 C46 -1.1(8) . . . . ?
C42 N3 C46 C45 1.0(7) . . . . ?
Ti1 N3 C46 C45 -171.1(4) . . . . ?
C44 C45 C46 N3 -0.6(8) . . . . ?
C47 Ti2 N4 C52 88.0(15) . . . . ?
N5 Ti2 N4 C52 166.0(14) . . . . ?
N6 Ti2 N4 C52 -106.6(15) . . . . ?
Cl2 Ti2 N4 C52 -10.7(15) . . . . ?
N4 Ti2 N5 C49 -91.0(3) . . . . ?
C47 Ti2 N5 C49 -0.4(3) . . . . ?
N6 Ti2 N5 C49 173.5(3) . . . . ?
Cl2 Ti2 N5 C49 85.6(3) . . . . ?
N4 Ti2 N5 C79 94.4(4) . . . . ?
C47 Ti2 N5 C79 -174.9(4) . . . . ?
N6 Ti2 N5 C79 -1.0(4) . . . . ?
Cl2 Ti2 N5 C79 -88.9(4) . . . . ?
N4 Ti2 C47 C48 117.8(4) . . . . ?
N5 Ti2 C47 C48 -0.8(3) . . . . ?
N6 Ti2 C47 C48 -18.0(7) . . . . ?
Cl2 Ti2 C47 C48 -123.1(3) . . . . ?
N4 Ti2 C47 C50 -62.0(4) . . . . ?
N5 Ti2 C47 C50 179.5(4) . . . . ?
N6 Ti2 C47 C50 162.3(4) . . . . ?
Cl2 Ti2 C47 C50 57.1(4) . . . . ?
C50 C47 C48 C49 -178.4(4) . . . . ?
Ti2 C47 C48 C49 1.8(6) . . . . ?
C79 N5 C49 C48 176.6(4) . . . . ?
Ti2 N5 C49 C48 1.4(5) . . . . ?
C79 N5 C49 C51 -2.1(7) . . . . ?
Ti2 N5 C49 C51 -177.3(4) . . . . ?
C47 C48 C49 N5 -2.3(7) . . . . ?
C47 C48 C49 C51 176.5(5) . . . . ?
Ti2 N4 C52 C57 -146.2(13) . . . . ?
Ti2 N4 C52 C53 33.0(17) . . . . ?
N4 C52 C53 C54 -176.8(4) . . . . ?
C57 C52 C53 C54 2.4(6) . . . . ?
N4 C52 C53 C58 4.1(6) . . . . ?
C57 C52 C53 C58 -176.7(4) . . . . ?
C52 C53 C54 C55 0.6(6) . . . . ?
C58 C53 C54 C55 179.7(4) . . . . ?
C53 C54 C55 C56 -1.7(6) . . . . ?
C53 C54 C55 C59 177.1(4) . . . . ?
C54 C55 C56 C57 -0.2(6) . . . . ?
C59 C55 C56 C57 -179.0(4) . . . . ?
C55 C56 C57 C52 3.1(7) . . . . ?
C55 C56 C57 C60 -175.9(4) . . . . ?
N4 C52 C57 C56 175.1(4) . . . . ?
C53 C52 C57 C56 -4.1(6) . . . . ?
N4 C52 C57 C60 -6.0(6) . . . . ?
C53 C52 C57 C60 174.8(4) . . . . ?
C54 C53 C58 Si7 -67.0(5) . . . . ?
C52 C53 C58 Si7 112.1(4) . . . . ?
C54 C53 C58 Si8 68.9(4) . . . . ?
C52 C53 C58 Si8 -112.0(4) . . . . ?
C56 C55 C59 Si10 109.1(4) . . . . ?
C54 C55 C59 Si10 -69.5(5) . . . . ?
C56 C55 C59 Si9 -111.5(4) . . . . ?
C54 C55 C59 Si9 69.8(5) . . . . ?
C56 C57 C60 Si12 -67.8(5) . . . . ?
C52 C57 C60 Si12 113.2(4) . . . . ?
C56 C57 C60 Si11 65.5(4) . . . . ?
C52 C57 C60 Si11 -113.5(4) . . . . ?
C53 C58 Si7 C61 92.0(4) . . . . ?
Si8 C58 Si7 C61 -40.3(3) . . . . ?
C53 C58 Si7 C62 -29.1(4) . . . . ?
Si8 C58 Si7 C62 -161.3(3) . . . . ?
C53 C58 Si7 C63 -147.8(3) . . . . ?
Si8 C58 Si7 C63 80.0(3) . . . . ?
C53 C58 Si8 C65 49.6(4) . . . . ?
Si7 C58 Si8 C65 -177.4(2) . . . . ?
C53 C58 Si8 C66 168.6(3) . . . . ?
Si7 C58 Si8 C66 -58.5(3) . . . . ?
C53 C58 Si8 C64 -69.1(4) . . . . ?
Si7 C58 Si8 C64 63.8(3) . . . . ?
C55 C59 Si9 C69 46.0(4) . . . . ?
Si10 C59 Si9 C69 -177.9(3) . . . . ?
C55 C59 Si9 C67 -73.8(4) . . . . ?
Si10 C59 Si9 C67 62.3(4) . . . . ?
C55 C59 Si9 C68 164.8(3) . . . . ?
Si10 C59 Si9 C68 -59.2(3) . . . . ?
C55 C59 Si10 C71 -147.0(3) . . . . ?
Si9 C59 Si10 C71 76.8(3) . . . . ?
C55 C59 Si10 C70 93.3(4) . . . . ?
Si9 C59 Si10 C70 -42.8(3) . . . . ?
C55 C59 Si10 C72 -28.9(4) . . . . ?
Si9 C59 Si10 C72 -165.0(3) . . . . ?
C57 C60 Si11 C73 -63.5(4) . . . . ?
Si12 C60 Si11 C73 68.5(3) . . . . ?
C57 C60 Si11 C75 54.4(3) . . . . ?
Si12 C60 Si11 C75 -173.7(2) . . . . ?
C57 C60 Si11 C74 176.0(3) . . . . ?
Si12 C60 Si11 C74 -52.0(3) . . . . ?
C57 C60 Si12 C76 -24.5(4) . . . . ?
Si11 C60 Si12 C76 -154.9(3) . . . . ?
C57 C60 Si12 C78 -144.7(3) . . . . ?
Si11 C60 Si12 C78 84.9(3) . . . . ?
C57 C60 Si12 C77 95.8(4) . . . . ?
Si11 C60 Si12 C77 -34.6(3) . . . . ?
C49 N5 C79 C84 -86.7(5) . . . . ?
Ti2 N5 C79 C84 87.7(5) . . . . ?
C49 N5 C79 C80 92.3(5) . . . . ?
Ti2 N5 C79 C80 -93.4(5) . . . . ?
C84 C79 C80 C81 -0.2(7) . . . . ?
N5 C79 C80 C81 -179.1(4) . . . . ?
C84 C79 C80 C85 178.0(4) . . . . ?
N5 C79 C80 C85 -1.0(6) . . . . ?
C79 C80 C81 C82 -0.3(7) . . . . ?
C85 C80 C81 C82 -178.4(4) . . . . ?
C80 C81 C82 C83 0.5(7) . . . . ?
C80 C81 C82 C86 178.4(5) . . . . ?
C81 C82 C83 C84 -0.4(8) . . . . ?
C86 C82 C83 C84 -178.1(5) . . . . ?
C82 C83 C84 C79 0.0(8) . . . . ?
C82 C83 C84 C87 178.4(5) . . . . ?
C80 C79 C84 C83 0.3(7) . . . . ?
N5 C79 C84 C83 179.3(4) . . . . ?
C80 C79 C84 C87 -178.1(5) . . . . ?
N5 C79 C84 C87 0.8(7) . . . . ?
N4 Ti2 N6 C92 148.6(4) . . . . ?
C47 Ti2 N6 C92 -75.6(6) . . . . ?
N5 Ti2 N6 C92 -92.4(4) . . . . ?
Cl2 Ti2 N6 C92 30.0(4) . . . . ?
N4 Ti2 N6 C88 -31.0(4) . . . . ?
C47 Ti2 N6 C88 104.7(5) . . . . ?
N5 Ti2 N6 C88 88.0(3) . . . . ?
Cl2 Ti2 N6 C88 -149.7(3) . . . . ?
C92 N6 C88 C89 0.5(7) . . . . ?
Ti2 N6 C88 C89 -179.9(4) . . . . ?
N6 C88 C89 C90 -0.2(8) . . . . ?
C88 C89 C90 C91 0.2(8) . . . . ?
C89 C90 C91 C92 -0.5(8) . . . . ?
C88 N6 C92 C91 -0.8(7) . . . . ?
Ti2 N6 C92 C91 179.6(4) . . . . ?
C90 C91 C92 N6 0.8(8) . . . . ?
C93 C94 C95 C96 -177.9(5) . . . . ?
C94 C95 C96 C97 179.3(5) . . . . ?
C95 C96 C97 C98 177.3(5) . . . . ?
