#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107435.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_4107435
loop_
_publ_author_name
'Neng Guo'
'Charlotte L. Stern'
'Tobin J. Marks'
_publ_section_title
;
 Bimetallic Effects in Homopolymerization of Styrene and Copolymerization
 of Ethylene and Styrenic Comonomers: Scope, Kinetics, and Mechanism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2246
_journal_page_last               2261
_journal_paper_doi               10.1021/ja076407m
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C62.50 H76 N2 Si2 Ti2'
_chemical_formula_sum            'C62.5 H76 N2 Si2 Ti2'
_chemical_formula_weight         1007.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                97.363(3)
_cell_angle_beta                 101.480(3)
_cell_angle_gamma                112.119(2)
_cell_formula_units_Z            2
_cell_length_a                   12.299(2)
_cell_length_b                   16.117(3)
_cell_length_c                   16.873(3)
_cell_measurement_reflns_used    5478
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.31
_cell_volume                     2959.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15176
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker-AXS, 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.374
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         15176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0655
_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)+(0.1494P)²+0.9920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                12744
_reflns_number_total             15176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076407m-file001.cif
_cod_data_source_block           s29s
_cod_original_cell_volume        2959.5(8)
_cod_original_formula_sum        'C62.50 H76 N2 Si2 Ti2'
_cod_database_code               4107435
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
Ti1 Ti 0.14099(4) 0.29404(3) 0.38863(3) 0.01914(12) Uani 1 1 d .
Ti2 Ti 0.41529(4) 0.77645(3) 0.12420(3) 0.02157(12) Uani 1 1 d .
Si1 Si 0.07999(7) 0.28978(5) 0.21527(4) 0.02450(17) Uani 1 1 d .
Si2 Si 0.52027(7) 0.85372(5) 0.29782(4) 0.02709(17) Uani 1 1 d .
N1 N 0.02318(18) 0.22319(14) 0.28420(13) 0.0219(4) Uani 1 1 d .
N2 N 0.4124(2) 0.74940(15) 0.23189(14) 0.0268(5) Uani 1 1 d .
C1 C -0.0274(3) 0.3255(2) 0.14835(19) 0.0397(7) Uani 1 1 d .
H1A H -0.0763 0.2763 0.0988 0.060 Uiso 1 1 calc R
H1B H 0.0191 0.3815 0.1318 0.060 Uiso 1 1 calc R
H1C H -0.0814 0.3373 0.1794 0.060 Uiso 1 1 calc R
C2 C 0.1544(3) 0.2416(2) 0.14840(18) 0.0379(7) Uani 1 1 d .
H2A H 0.2054 0.2173 0.1815 0.057 Uiso 1 1 calc R
H2B H 0.2051 0.2900 0.1252 0.057 Uiso 1 1 calc R
H2C H 0.0919 0.1920 0.1032 0.057 Uiso 1 1 calc R
C3 C -0.0916(2) 0.13819(18) 0.26039(17) 0.0276(6) Uani 1 1 d .
C4 C -0.0840(3) 0.07218(18) 0.31642(17) 0.0305(6) Uani 1 1 d .
H4A H -0.0186 0.0534 0.3099 0.046 Uiso 1 1 calc R
H4B H -0.1617 0.0179 0.3010 0.046 Uiso 1 1 calc R
H4C H -0.0668 0.1030 0.3744 0.046 Uiso 1 1 calc R
C5 C -0.1980(3) 0.1640(2) 0.2684(2) 0.0465(8) Uani 1 1 d .
H5A H -0.1831 0.1949 0.3259 0.070 Uiso 1 1 calc R
H5B H -0.2740 0.1082 0.2526 0.070 Uiso 1 1 calc R
H5C H -0.2045 0.2053 0.2317 0.070 Uiso 1 1 calc R
C6 C -0.1159(3) 0.0892(2) 0.17052(19) 0.0455(9) Uani 1 1 d .
H6A H -0.1220 0.1305 0.1336 0.068 Uiso 1 1 calc R
H6B H -0.1925 0.0339 0.1551 0.068 Uiso 1 1 calc R
H6C H -0.0489 0.0720 0.1653 0.068 Uiso 1 1 calc R
C7 C 0.0724(3) 0.31130(19) 0.49463(17) 0.0287(6) Uani 1 1 d .
H7A H 0.1432 0.3438 0.5439 0.034 Uiso 1 1 calc R
H7B H 0.0299 0.3521 0.4863 0.034 Uiso 1 1 calc R
C8 C -0.0115(3) 0.22774(19) 0.51419(17) 0.0295(6) Uani 1 1 d .
C9 C -0.1359(3) 0.2050(2) 0.4981(2) 0.0365(7) Uani 1 1 d .
H9 H -0.1669 0.2451 0.4754 0.044 Uiso 1 1 calc R
C10 C -0.2159(3) 0.1260(2) 0.5141(2) 0.0459(8) Uani 1 1 d .
H10 H -0.3004 0.1126 0.5023 0.055 Uiso 1 1 calc R
C11 C -0.1729(4) 0.0666(2) 0.5472(2) 0.0520(9) Uani 1 1 d .
H11 H -0.2273 0.0120 0.5582 0.062 Uiso 1 1 calc R
C12 C -0.0503(4) 0.0872(2) 0.5641(2) 0.0530(10) Uani 1 1 d .
H12 H -0.0204 0.0463 0.5865 0.064 Uiso 1 1 calc R
C13 C 0.0306(3) 0.1673(2) 0.54900(19) 0.0381(7) Uani 1 1 d .
H13 H 0.1152 0.1811 0.5624 0.046 Uiso 1 1 calc R
C14 C 0.2364(2) 0.21348(18) 0.42706(17) 0.0277(5) Uani 1 1 d .
H14A H 0.2836 0.2437 0.4854 0.033 Uiso 1 1 calc R
H14B H 0.1732 0.1538 0.4285 0.033 Uiso 1 1 calc R
C15 C 0.3215(2) 0.19051(18) 0.38592(18) 0.0283(6) Uani 1 1 d .
C16 C 0.2791(3) 0.1317(2) 0.3077(2) 0.0380(7) Uani 1 1 d .
H16 H 0.1944 0.1058 0.2805 0.046 Uiso 1 1 calc R
C17 C 0.3571(3) 0.1100(3) 0.2686(3) 0.0509(9) Uani 1 1 d .
H17 H 0.3257 0.0694 0.2155 0.061 Uiso 1 1 calc R
C18 C 0.4809(3) 0.1478(3) 0.3071(3) 0.0551(10) Uani 1 1 d .
H18 H 0.5350 0.1338 0.2804 0.066 Uiso 1 1 calc R
C19 C 0.5251(3) 0.2061(2) 0.3847(3) 0.0480(9) Uani 1 1 d .
H19 H 0.6100 0.2321 0.4115 0.058 Uiso 1 1 calc R
C20 C 0.4467(3) 0.2269(2) 0.4238(2) 0.0357(6) Uani 1 1 d .
H20 H 0.4785 0.2666 0.4774 0.043 Uiso 1 1 calc R
C21 C 0.3405(2) 0.43121(17) 0.42785(16) 0.0244(5) Uani 1 1 d .
C22 C 0.3072(2) 0.38422(16) 0.34478(16) 0.0227(5) Uani 1 1 d .
H22 H 0.3517 0.3551 0.3217 0.027 Uiso 1 1 calc R
C23 C 0.1965(2) 0.38630(16) 0.29947(16) 0.0219(5) Uani 1 1 d .
C24 C 0.1657(2) 0.44128(16) 0.35801(16) 0.0221(5) Uani 1 1 d .
C25 C 0.0685(2) 0.46971(18) 0.35020(18) 0.0286(6) Uani 1 1 d .
H25 H 0.0056 0.4493 0.2999 0.034 Uiso 1 1 calc R
C26 C 0.0675(3) 0.5272(2) 0.4169(2) 0.0360(7) Uani 1 1 d .
H26 H 0.0046 0.5484 0.4116 0.043 Uiso 1 1 calc R
C27 C 0.1573(3) 0.55593(19) 0.4933(2) 0.0366(7) Uani 1 1 d .
H27 H 0.1532 0.5958 0.5381 0.044 Uiso 1 1 calc R
C28 C 0.2494(3) 0.52789(18) 0.50443(17) 0.0303(6) Uani 1 1 d .
H28 H 0.3086 0.5468 0.5564 0.036 Uiso 1 1 calc R
C29 C 0.2547(2) 0.46929(17) 0.43595(16) 0.0234(5) Uani 1 1 d .
C30 C 0.4528(2) 0.45044(18) 0.49451(18) 0.0283(6) Uani 1 1 d .
H30A H 0.4881 0.4066 0.4795 0.034 Uiso 1 1 calc R
H30B H 0.4315 0.4421 0.5474 0.034 Uiso 1 1 calc R
C31 C 0.4593(3) 0.9237(2) 0.3549(2) 0.0451(8) Uani 1 1 d .
H31A H 0.3864 0.9229 0.3179 0.068 Uiso 1 1 calc R
H31B H 0.5211 0.9871 0.3750 0.068 Uiso 1 1 calc R
H31C H 0.4379 0.8982 0.4022 0.068 Uiso 1 1 calc R
C32 C 0.6492(3) 0.8476(2) 0.37294(19) 0.0422(8) Uani 1 1 d .
H32A H 0.6230 0.8288 0.4214 0.063 Uiso 1 1 calc R
H32B H 0.7180 0.9082 0.3905 0.063 Uiso 1 1 calc R
H32C H 0.6742 0.8027 0.3463 0.063 Uiso 1 1 calc R
C33 C 0.3492(3) 0.6654(2) 0.26221(18) 0.0347(7) Uani 1 1 d .
C34 C 0.3201(3) 0.6931(2) 0.3436(2) 0.0489(9) Uani 1 1 d .
H34A H 0.2803 0.6379 0.3637 0.073 Uiso 1 1 calc R
H34B H 0.2657 0.7243 0.3336 0.073 Uiso 1 1 calc R
H34C H 0.3959 0.7346 0.3853 0.073 Uiso 1 1 calc R
C35 C 0.4321(3) 0.6149(2) 0.2760(3) 0.0526(10) Uani 1 1 d .
H35A H 0.4542 0.6015 0.2247 0.079 Uiso 1 1 calc R
H35B H 0.3892 0.5573 0.2916 0.079 Uiso 1 1 calc R
H35C H 0.5061 0.6536 0.3204 0.079 Uiso 1 1 calc R
C36 C 0.2292(3) 0.6010(2) 0.19751(19) 0.0393(7) Uani 1 1 d .
H36A H 0.2465 0.5819 0.1457 0.059 Uiso 1 1 calc R
H36B H 0.1762 0.6333 0.1873 0.059 Uiso 1 1 calc R
H36C H 0.1883 0.5467 0.2184 0.059 Uiso 1 1 calc R
C37 C 0.4165(3) 0.67741(19) 0.02725(19) 0.0338(6) Uani 1 1 d .
H37 H 0.4720 0.6960 -0.0057 0.041 Uiso 1 1 calc R
C38 C 0.3298(3) 0.57913(19) 0.01162(18) 0.0320(6) Uani 1 1 d .
C39 C 0.3699(3) 0.5142(2) 0.0384(2) 0.0378(7) Uani 1 1 d .
H39 H 0.4535 0.5331 0.0658 0.045 Uiso 1 1 calc R
C40 C 0.2903(4) 0.4233(2) 0.0258(2) 0.0484(8) Uani 1 1 d .
H40 H 0.3195 0.3802 0.0439 0.058 Uiso 1 1 calc R
C41 C 0.1671(4) 0.3947(2) -0.0133(2) 0.0505(9) Uani 1 1 d .
H41 H 0.1120 0.3323 -0.0218 0.061 Uiso 1 1 calc R
C42 C 0.1262(3) 0.4574(2) -0.0393(2) 0.0449(8) Uani 1 1 d .
H42 H 0.0420 0.4382 -0.0652 0.054 Uiso 1 1 calc R
C43 C 0.2057(3) 0.5483(2) -0.02839(19) 0.0372(7) Uani 1 1 d .
H43 H 0.1758 0.5903 -0.0482 0.045 Uiso 1 1 calc R
C44 C 0.2411(2) 0.77142(19) 0.07186(16) 0.0286(6) Uani 1 1 d .
H44 H 0.1960 0.7291 0.0202 0.034 Uiso 1 1 calc R
C45 C 0.1815(2) 0.8263(2) 0.10654(18) 0.0316(6) Uani 1 1 d .
C46 C 0.1519(3) 0.8193(3) 0.1815(2) 0.0443(8) Uani 1 1 d .
H46 H 0.1736 0.7801 0.2126 0.053 Uiso 1 1 calc R
C47 C 0.0915(3) 0.8678(3) 0.2121(3) 0.0626(12) Uani 1 1 d .
H47 H 0.0714 0.8609 0.2631 0.075 Uiso 1 1 calc R
C48 C 0.0608(3) 0.9257(3) 0.1694(3) 0.0701(14) Uani 1 1 d .
H48 H 0.0185 0.9583 0.1902 0.084 Uiso 1 1 calc R
C49 C 0.0911(4) 0.9366(3) 0.0965(3) 0.0634(12) Uani 1 1 d .
H49 H 0.0711 0.9778 0.0673 0.076 Uiso 1 1 calc R
C50 C 0.1511(3) 0.8876(2) 0.0647(2) 0.0455(8) Uani 1 1 d .
H50 H 0.1717 0.8959 0.0141 0.055 Uiso 1 1 calc R
C51 C 0.5071(2) 0.92320(17) 0.07692(16) 0.0256(5) Uani 1 1 d .
C52 C 0.4965(2) 0.93808(16) 0.15834(16) 0.0230(5) Uani 1 1 d .
H52 H 0.4481 0.9668 0.1762 0.028 Uiso 1 1 calc R
C53 C 0.5689(2) 0.90398(17) 0.21069(16) 0.0229(5) Uani 1 1 d .
C54 C 0.6286(2) 0.86980(17) 0.15840(17) 0.0249(5) Uani 1 1 d .
C55 C 0.7094(3) 0.82579(19) 0.1740(2) 0.0368(7) Uani 1 1 d .
H55 H 0.7315 0.8133 0.2269 0.044 Uiso 1 1 calc R
C56 C 0.7545(3) 0.8019(2) 0.1110(3) 0.0472(8) Uani 1 1 d .
H56 H 0.8088 0.7729 0.1208 0.057 Uiso 1 1 calc R
C57 C 0.7220(3) 0.8195(2) 0.0321(2) 0.0498(9) Uani 1 1 d .
H57 H 0.7567 0.8033 -0.0096 0.060 Uiso 1 1 calc R
C58 C 0.6429(3) 0.8587(2) 0.0136(2) 0.0390(7) Uani 1 1 d .
H58 H 0.6222 0.8699 -0.0401 0.047 Uiso 1 1 calc R
C59 C 0.5916(2) 0.88278(17) 0.07660(17) 0.0273(5) Uani 1 1 d .
C60 C 0.4529(3) 0.95457(19) 0.00522(18) 0.0340(6) Uani 1 1 d .
H60A H 0.3809 0.9637 0.0148 0.041 Uiso 1 1 calc R
H60B H 0.4255 0.9067 -0.0463 0.041 Uiso 1 1 calc R
C61 C 0.8849(8) 0.6458(6) 0.2581(4) 0.062(2) Uani 0.50 1 d P
H61A H 0.9289 0.6179 0.2294 0.093 Uiso 0.50 1 calc PR
H61B H 0.9174 0.6564 0.3182 0.093 Uiso 0.50 1 calc PR
H61C H 0.8953 0.7045 0.2429 0.093 Uiso 0.50 1 calc PR
C62 C 0.7592(16) 0.5858(14) 0.2345(9) 0.132(6) Uani 0.50 1 d P
H62A H 0.7204 0.6137 0.2694 0.159 Uiso 0.50 1 calc PR
H62B H 0.7265 0.5886 0.1768 0.159 Uiso 0.50 1 calc PR
C63 C 0.7182(12) 0.5002(8) 0.2365(5) 0.082(3) Uani 0.50 1 d P
H63A H 0.7549 0.4979 0.2935 0.099 Uiso 0.50 1 calc PR
H63B H 0.7548 0.4724 0.1997 0.099 Uiso 0.50 1 calc PR
C64 C 0.5842(13) 0.4334(11) 0.2152(10) 0.124(5) Uani 0.50 1 d P
H64A H 0.5486 0.4585 0.2547 0.149 Uiso 0.50 1 calc PR
H64B H 0.5458 0.4386 0.1597 0.149 Uiso 0.50 1 calc PR
C65 C 0.5472(12) 0.3507(9) 0.2134(8) 0.098(4) Uani 0.50 1 d P
H65A H 0.6142 0.3317 0.2142 0.147 Uiso 0.50 1 calc PR
H65B H 0.4814 0.3163 0.1627 0.147 Uiso 0.50 1 calc PR
H65C H 0.5166 0.3382 0.2620 0.147 Uiso 0.50 1 calc PR
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'
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
N1 Ti1 C14 106.42(10) . .
N1 Ti1 C7 117.39(10) . .
C14 Ti1 C7 99.55(11) . .
N1 Ti1 C23 76.96(9) . .
C14 Ti1 C23 121.63(10) . .
C7 Ti1 C23 131.41(10) . .
N1 Ti1 C22 101.78(9) . .
C14 Ti1 C22 89.37(10) . .
C7 Ti1 C22 134.85(10) . .
C23 Ti1 C22 36.28(9) . .
N1 Ti1 C24 94.88(9) . .
C14 Ti1 C24 143.99(10) . .
C7 Ti1 C24 95.73(9) . .
C23 Ti1 C24 35.72(9) . .
C22 Ti1 C24 57.50(9) . .
N1 Ti1 C21 133.77(9) . .
C14 Ti1 C21 88.76(10) . .
C7 Ti1 C21 102.00(10) . .
C23 Ti1 C21 58.43(9) . .
C22 Ti1 C21 33.54(9) . .
C24 Ti1 C21 56.10(8) . .
N1 Ti1 C29 127.89(8) . .
C14 Ti1 C29 117.71(10) . .
C7 Ti1 C29 82.25(9) . .
C23 Ti1 C29 57.29(9) . .
C22 Ti1 C29 55.09(8) . .
C24 Ti1 C29 33.13(8) . .
C21 Ti1 C29 32.67(8) . .
N1 Ti1 Si1 36.94(6) . .
C14 Ti1 Si1 116.59(8) . .
C7 Ti1 Si1 139.32(8) . .
C23 Ti1 Si1 40.39(6) . .
C22 Ti1 Si1 67.01(7) . .
C24 Ti1 Si1 66.19(6) . .
C21 Ti1 Si1 97.07(6) . .
C29 Ti1 Si1 95.84(6) . .
N2 Ti2 C44 105.77(10) . .
N2 Ti2 C37 119.54(11) . .
C44 Ti2 C37 98.10(11) . .
N2 Ti2 C53 77.34(9) . .
C44 Ti2 C53 122.64(10) . .
C37 Ti2 C53 130.91(11) . .
N2 Ti2 C52 100.89(9) . .
C44 Ti2 C52 90.06(10) . .
C37 Ti2 C52 134.18(10) . .
C53 Ti2 C52 36.09(9) . .
N2 Ti2 C54 96.41(9) . .
C44 Ti2 C54 143.92(10) . .
C37 Ti2 C54 95.09(10) . .
C53 Ti2 C54 35.84(9) . .
C52 Ti2 C54 57.51(9) . .
N2 Ti2 C51 133.10(9) . .
C44 Ti2 C51 88.35(10) . .
C37 Ti2 C51 101.62(10) . .
C53 Ti2 C51 58.10(9) . .
C52 Ti2 C51 33.29(9) . .
C54 Ti2 C51 56.06(9) . .
N2 Ti2 C59 129.61(9) . .
C44 Ti2 C59 116.40(10) . .
C37 Ti2 C59 81.50(10) . .
C53 Ti2 C59 57.48(9) . .
C52 Ti2 C59 55.04(9) . .
C54 Ti2 C59 33.48(9) . .
C51 Ti2 C59 32.51(9) . .
N2 Ti2 Si2 37.01(7) . .
C44 Ti2 Si2 117.23(8) . .
C37 Ti2 Si2 140.57(9) . .
C53 Ti2 Si2 40.64(6) . .
C52 Ti2 Si2 66.44(6) . .
C54 Ti2 Si2 67.03(7) . .
C51 Ti2 Si2 96.61(6) . .
C59 Ti2 Si2 96.63(6) . .
N1 Si1 C2 114.77(12) . .
N1 Si1 C23 93.54(10) . .
C2 Si1 C23 110.22(13) . .
N1 Si1 C1 116.89(13) . .
C2 Si1 C1 108.26(15) . .
C23 Si1 C1 112.45(13) . .
N1 Si1 Ti1 41.48(7) . .
C2 Si1 Ti1 118.61(11) . .
C23 Si1 Ti1 52.56(8) . .
C1 Si1 Ti1 133.12(12) . .
N2 Si2 C31 116.15(14) . .
N2 Si2 C53 93.40(11) . .
C31 Si2 C53 110.40(14) . .
N2 Si2 C32 116.28(14) . .
C31 Si2 C32 108.02(17) . .
C53 Si2 C32 111.87(13) . .
N2 Si2 Ti2 41.37(7) . .
C31 Si2 Ti2 120.50(12) . .
C53 Si2 Ti2 52.42(8) . .
C32 Si2 Ti2 131.48(13) . .
C3 N1 Si1 124.59(17) . .
C3 N1 Ti1 133.74(17) . .
Si1 N1 Ti1 101.58(10) . .
C33 N2 Si2 123.51(18) . .
C33 N2 Ti2 134.74(18) . .
Si2 N2 Ti2 101.61(10) . .
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 C4 111.0(2) . .
N1 C3 C6 110.1(2) . .
C4 C3 C6 108.5(2) . .
N1 C3 C5 109.1(2) . .
C4 C3 C5 109.0(2) . .
C6 C3 C5 109.2(3) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 Ti1 117.79(18) . .
C8 C7 H7A 107.9 . .
Ti1 C7 H7A 107.9 . .
C8 C7 H7B 107.9 . .
Ti1 C7 H7B 107.9 . .
H7A C7 H7B 107.2 . .
C9 C8 C13 116.9(3) . .
C9 C8 C7 121.6(3) . .
C13 C8 C7 121.5(3) . .
C10 C9 C8 122.2(3) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C11 C10 C9 119.9(3) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 119.3(3) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 C13 120.9(3) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 120.7(3) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
C15 C14 Ti1 126.12(18) . .
C15 C14 H14A 105.8 . .
Ti1 C14 H14A 105.8 . .
C15 C14 H14B 105.8 . .
Ti1 C14 H14B 105.8 . .
H14A C14 H14B 106.2 . .
C16 C15 C20 117.2(3) . .
C16 C15 C14 121.2(2) . .
C20 C15 C14 121.7(3) . .
C17 C16 C15 121.8(3) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C18 C17 C16 119.8(3) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C19 C18 C17 119.4(3) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 120.5(3) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C15 121.3(3) . .
C19 C20 H20 119.4 . .
C15 C20 H20 119.4 . .
C22 C21 C29 107.2(2) . .
C22 C21 C30 128.0(2) . .
C29 C21 C30 124.4(2) . .
C22 C21 Ti1 67.09(13) . .
C29 C21 Ti1 76.22(14) . .
C30 C21 Ti1 128.10(17) . .
C21 C22 C23 110.6(2) . .
C21 C22 Ti1 79.37(15) . .
C23 C22 Ti1 69.22(14) . .
C21 C22 H22 124.7 . .
C23 C22 H22 124.7 . .
Ti1 C22 H22 118.3 . .
C22 C23 C24 105.2(2) . .
C22 C23 Si1 123.14(18) . .
C24 C23 Si1 122.82(19) . .
C22 C23 Ti1 74.50(14) . .
C24 C23 Ti1 77.53(14) . .
Si1 C23 Ti1 87.05(10) . .
C25 C24 C29 119.2(2) . .
C25 C24 C23 132.1(2) . .
C29 C24 C23 108.7(2) . .
C25 C24 Ti1 120.92(17) . .
C29 C24 Ti1 79.24(14) . .
C23 C24 Ti1 66.76(13) . .
C26 C25 C24 118.4(3) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C25 C26 C27 121.9(3) . .
C25 C26 H26 119.0 . .
C27 C26 H26 119.0 . .
C28 C27 C26 121.6(3) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C27 C28 C29 118.1(3) . .
C27 C28 H28 120.9 . .
C29 C28 H28 120.9 . .
C28 C29 C21 131.1(2) . .
C28 C29 C24 120.6(2) . .
C21 C29 C24 108.3(2) . .
C28 C29 Ti1 127.94(18) . .
C21 C29 Ti1 71.11(14) . .
C24 C29 Ti1 67.63(13) . .
C21 C30 C30 110.1(3) . 2_666
C21 C30 H30A 109.6 . .
C30 C30 H30A 109.6 2_666 .
C21 C30 H30B 109.6 . .
C30 C30 H30B 109.6 2_666 .
H30A C30 H30B 108.2 . .
Si2 C31 H31A 109.5 . .
Si2 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si2 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si2 C32 H32A 109.5 . .
Si2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Si2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C33 C35 108.7(2) . .
N2 C33 C36 110.3(2) . .
C35 C33 C36 108.9(3) . .
N2 C33 C34 109.9(2) . .
C35 C33 C34 110.4(3) . .
C36 C33 C34 108.6(3) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 Ti2 119.6(2) . .
C38 C37 H37 120.2 . .
Ti2 C37 H37 120.2 . .
C39 C38 C43 117.5(3) . .
C39 C38 C37 120.6(3) . .
C43 C38 C37 121.9(3) . .
C40 C39 C38 121.3(3) . .
C40 C39 H39 119.4 . .
C38 C39 H39 119.4 . .
C39 C40 C41 120.1(3) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 119.4(3) . .
C42 C41 H41 120.3 . .
C40 C41 H41 120.3 . .
C41 C42 C43 121.0(3) . .
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C42 C43 C38 120.7(3) . .
C42 C43 H43 119.6 . .
C38 C43 H43 119.6 . .
C45 C44 Ti2 127.38(19) . .
C45 C44 H44 116.3 . .
Ti2 C44 H44 116.3 . .
C46 C45 C50 116.7(3) . .
C46 C45 C44 122.0(3) . .
C50 C45 C44 121.3(3) . .
C47 C46 C45 121.8(4) . .
C47 C46 H46 119.1 . .
C45 C46 H46 119.1 . .
C48 C47 C46 120.3(4) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C47 C48 C49 119.9(4) . .
C47 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C48 C49 C50 120.4(4) . .
C48 C49 H49 119.8 . .
C50 C49 H49 119.8 . .
C49 C50 C45 120.9(4) . .
C49 C50 H50 119.6 . .
C45 C50 H50 119.6 . .
C52 C51 C59 107.4(2) . .
C52 C51 C60 127.0(3) . .
C59 C51 C60 125.2(3) . .
C52 C51 Ti2 66.97(13) . .
C59 C51 Ti2 75.25(14) . .
C60 C51 Ti2 128.87(18) . .
C51 C52 C53 110.6(2) . .
C51 C52 Ti2 79.73(15) . .
C53 C52 Ti2 68.58(13) . .
C51 C52 H52 124.7 . .
C53 C52 H52 124.7 . .
Ti2 C52 H52 118.5 . .
C52 C53 C54 105.3(2) . .
C52 C53 Si2 121.62(19) . .
C54 C53 Si2 124.10(18) . .
C52 C53 Ti2 75.33(14) . .
C54 C53 Ti2 76.56(15) . .
Si2 C53 Ti2 86.94(10) . .
C55 C54 C59 119.2(3) . .
C55 C54 C53 131.8(3) . .
C59 C54 C53 108.9(2) . .
C55 C54 Ti2 117.70(17) . .
C59 C54 Ti2 79.90(15) . .
C53 C54 Ti2 67.60(14) . .
C56 C55 C54 118.6(3) . .
C56 C55 H55 120.7 . .
C54 C55 H55 120.7 . .
C55 C56 C57 121.3(3) . .
C55 C56 H56 119.4 . .
C57 C56 H56 119.4 . .
C58 C57 C56 122.3(3) . .
C58 C57 H57 118.8 . .
C56 C57 H57 118.8 . .
C57 C58 C59 118.3(3) . .
C57 C58 H58 120.9 . .
C59 C58 H58 120.9 . .
C51 C59 C58 132.0(3) . .
C51 C59 C54 107.9(2) . .
C58 C59 C54 120.1(3) . .
C51 C59 Ti2 72.24(14) . .
C58 C59 Ti2 127.63(19) . .
C54 C59 Ti2 66.63(14) . .
C51 C60 C60 110.7(3) . 2_675
C51 C60 H60A 109.5 . .
C60 C60 H60A 109.5 2_675 .
C51 C60 H60B 109.5 . .
C60 C60 H60B 109.5 2_675 .
H60A C60 H60B 108.1 . .
C62 C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C63 C62 C61 123.8(15) . .
C63 C62 H62A 106.4 . .
C61 C62 H62A 106.4 . .
C63 C62 H62B 106.4 . .
C61 C62 H62B 106.4 . .
H62A C62 H62B 106.4 . .
C62 C63 C64 126.1(13) . .
C62 C63 H63A 105.8 . .
C64 C63 H63A 105.8 . .
C62 C63 H63B 105.8 . .
C64 C63 H63B 105.8 . .
H63A C63 H63B 106.2 . .
C65 C64 C63 124.9(15) . .
C65 C64 H64A 106.1 . .
C63 C64 H64A 106.1 . .
C65 C64 H64B 106.1 . .
C63 C64 H64B 106.1 . .
H64A C64 H64B 106.3 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 N1 1.931(2) .
Ti1 C14 2.132(3) .
Ti1 C7 2.154(3) .
Ti1 C23 2.271(2) .
Ti1 C22 2.341(2) .
Ti1 C24 2.413(2) .
Ti1 C21 2.498(3) .
Ti1 C29 2.564(3) .
Ti1 Si1 2.8566(9) .
Ti2 N2 1.926(2) .
Ti2 C44 2.115(3) .
Ti2 C37 2.141(3) .
Ti2 C53 2.266(3) .
Ti2 C52 2.354(2) .
Ti2 C54 2.383(3) .
Ti2 C51 2.517(2) .
Ti2 C59 2.556(3) .
Ti2 Si2 2.8546(9) .
Si1 N1 1.753(2) .
Si1 C2 1.853(3) .
Si1 C23 1.854(3) .
Si1 C1 1.870(3) .
Si2 N2 1.754(2) .
Si2 C31 1.847(4) .
Si2 C53 1.862(3) .
Si2 C32 1.865(3) .
N1 C3 1.486(3) .
N2 C33 1.497(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.527(4) .
C3 C6 1.532(4) .
C3 C5 1.539(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.480(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.391(4) .
C8 C13 1.402(4) .
C9 C10 1.383(4) .
C9 H9 0.9500 .
C10 C11 1.383(5) .
C10 H10 0.9500 .
C11 C12 1.375(6) .
C11 H11 0.9500 .
C12 C13 1.392(5) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.493(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.394(4) .
C15 C20 1.398(4) .
C16 C17 1.388(4) .
C16 H16 0.9500 .
C17 C18 1.385(5) .
C17 H17 0.9500 .
C18 C19 1.381(6) .
C18 H18 0.9500 .
C19 C20 1.385(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.404(4) .
C21 C29 1.425(4) .
C21 C30 1.497(4) .
C22 C23 1.437(3) .
C22 H22 0.9500 .
C23 C24 1.443(3) .
C24 C25 1.422(4) .
C24 C29 1.426(4) .
C25 C26 1.368(4) .
C25 H25 0.9500 .
C26 C27 1.411(5) .
C26 H26 0.9500 .
C27 C28 1.359(4) .
C27 H27 0.9500 .
C28 C29 1.424(4) .
C28 H28 0.9500 .
C30 C30 1.541(5) 2_666
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C35 1.528(5) .
C33 C36 1.537(4) .
C33 C34 1.540(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.491(4) .
C37 H37 0.9500 .
C38 C39 1.402(4) .
C38 C43 1.402(4) .
C39 C40 1.381(4) .
C39 H39 0.9500 .
C40 C41 1.394(5) .
C40 H40 0.9500 .
C41 C42 1.368(5) .
C41 H41 0.9500 .
C42 C43 1.386(4) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.479(4) .
C44 H44 0.9500 .
C45 C46 1.391(4) .
C45 C50 1.403(4) .
C46 C47 1.385(5) .
C46 H46 0.9500 .
C47 C48 1.364(7) .
C47 H47 0.9500 .
C48 C49 1.368(7) .
C48 H48 0.9500 .
C49 C50 1.393(5) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.404(4) .
C51 C59 1.420(4) .
C51 C60 1.501(4) .
C52 C53 1.434(3) .
C52 H52 0.9500 .
C53 C54 1.435(4) .
C54 C55 1.427(4) .
C54 C59 1.432(4) .
C55 C56 1.369(5) .
C55 H55 0.9500 .
C56 C57 1.409(6) .
C56 H56 0.9500 .
C57 C58 1.355(5) .
C57 H57 0.9500 .
C58 C59 1.422(4) .
C58 H58 0.9500 .
C60 C60 1.546(5) 2_675
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.420(18) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.287(19) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.527(17) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.230(16) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 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_4
C14 Ti1 Si1 N1 81.98(14) .
C7 Ti1 Si1 N1 -68.10(16) .
C23 Ti1 Si1 N1 -169.56(15) .
C22 Ti1 Si1 N1 158.93(13) .
C24 Ti1 Si1 N1 -137.86(12) .
C21 Ti1 Si1 N1 174.13(12) .
C29 Ti1 Si1 N1 -153.00(12) .
N1 Ti1 Si1 C2 -95.95(16) .
C14 Ti1 Si1 C2 -13.97(14) .
C7 Ti1 Si1 C2 -164.05(16) .
C23 Ti1 Si1 C2 94.49(15) .
C22 Ti1 Si1 C2 62.98(13) .
C24 Ti1 Si1 C2 126.19(13) .
C21 Ti1 Si1 C2 78.18(13) .
C29 Ti1 Si1 C2 111.05(13) .
N1 Ti1 Si1 C23 169.56(15) .
C14 Ti1 Si1 C23 -108.46(13) .
C7 Ti1 Si1 C23 101.46(15) .
C22 Ti1 Si1 C23 -31.50(12) .
C24 Ti1 Si1 C23 31.70(12) .
C21 Ti1 Si1 C23 -16.30(12) .
C29 Ti1 Si1 C23 16.56(11) .
N1 Ti1 Si1 C1 82.90(17) .
C14 Ti1 Si1 C1 164.88(16) .
C7 Ti1 Si1 C1 14.80(18) .
C23 Ti1 Si1 C1 -86.66(17) .
C22 Ti1 Si1 C1 -118.17(15) .
C24 Ti1 Si1 C1 -54.96(15) .
C21 Ti1 Si1 C1 -102.96(15) .
C29 Ti1 Si1 C1 -70.10(15) .
C44 Ti2 Si2 N2 79.94(15) .
C37 Ti2 Si2 N2 -71.12(17) .
C53 Ti2 Si2 N2 -170.68(16) .
C52 Ti2 Si2 N2 157.05(14) .
C54 Ti2 Si2 N2 -139.79(13) .
C51 Ti2 Si2 N2 171.48(13) .
C59 Ti2 Si2 N2 -155.79(13) .
N2 Ti2 Si2 C31 -96.03(17) .
C44 Ti2 Si2 C31 -16.10(16) .
C37 Ti2 Si2 C31 -167.16(17) .
C53 Ti2 Si2 C31 93.28(16) .
C52 Ti2 Si2 C31 61.02(14) .
C54 Ti2 Si2 C31 124.18(14) .
C51 Ti2 Si2 C31 75.45(14) .
C59 Ti2 Si2 C31 108.18(14) .
N2 Ti2 Si2 C53 170.68(16) .
C44 Ti2 Si2 C53 -109.38(13) .
C37 Ti2 Si2 C53 99.56(16) .
C52 Ti2 Si2 C53 -32.26(12) .
C54 Ti2 Si2 C53 30.89(12) .
C51 Ti2 Si2 C53 -17.84(12) .
C59 Ti2 Si2 C53 14.89(12) .
N2 Ti2 Si2 C32 83.71(18) .
C44 Ti2 Si2 C32 163.65(16) .
C37 Ti2 Si2 C32 12.59(19) .
C53 Ti2 Si2 C32 -86.97(17) .
C52 Ti2 Si2 C32 -119.24(15) .
C54 Ti2 Si2 C32 -56.08(15) .
C51 Ti2 Si2 C32 -104.81(15) .
C59 Ti2 Si2 C32 -72.08(15) .
C2 Si1 N1 C3 -77.2(2) .
C23 Si1 N1 C3 168.6(2) .
C1 Si1 N1 C3 51.2(2) .
Ti1 Si1 N1 C3 176.9(3) .
C2 Si1 N1 Ti1 105.92(14) .
C23 Si1 N1 Ti1 -8.29(11) .
C1 Si1 N1 Ti1 -125.69(13) .
C14 Ti1 N1 C3 70.9(2) .
C7 Ti1 N1 C3 -39.4(3) .
C23 Ti1 N1 C3 -169.6(2) .
C22 Ti1 N1 C3 163.8(2) .
C24 Ti1 N1 C3 -138.5(2) .
C21 Ti1 N1 C3 175.4(2) .
C29 Ti1 N1 C3 -141.6(2) .
Si1 Ti1 N1 C3 -176.5(3) .
C14 Ti1 N1 Si1 -112.61(11) .
C7 Ti1 N1 Si1 137.06(11) .
C23 Ti1 N1 Si1 6.92(10) .
C22 Ti1 N1 Si1 -19.76(12) .
C24 Ti1 N1 Si1 38.03(11) .
C21 Ti1 N1 Si1 -8.07(16) .
C29 Ti1 N1 Si1 34.90(15) .
C31 Si2 N2 C33 -76.3(3) .
C53 Si2 N2 C33 168.9(2) .
C32 Si2 N2 C33 52.5(3) .
Ti2 Si2 N2 C33 176.3(3) .
C31 Si2 N2 Ti2 107.34(15) .
C53 Si2 N2 Ti2 -7.38(12) .
C32 Si2 N2 Ti2 -123.85(14) .
C44 Ti2 N2 C33 69.8(3) .
C37 Ti2 N2 C33 -39.4(3) .
C53 Ti2 N2 C33 -169.5(3) .
C52 Ti2 N2 C33 163.0(3) .
C54 Ti2 N2 C33 -138.9(3) .
C51 Ti2 N2 C33 172.7(2) .
C59 Ti2 N2 C33 -143.8(2) .
Si2 Ti2 N2 C33 -175.7(3) .
C44 Ti2 N2 Si2 -114.53(12) .
C37 Ti2 N2 Si2 136.31(12) .
C53 Ti2 N2 Si2 6.20(10) .
C52 Ti2 N2 Si2 -21.34(12) .
C54 Ti2 N2 Si2 36.74(12) .
C51 Ti2 N2 Si2 -11.63(18) .
C59 Ti2 N2 Si2 31.92(17) .
Si1 N1 C3 C4 150.39(19) .
Ti1 N1 C3 C4 -33.8(3) .
Si1 N1 C3 C6 30.3(3) .
Ti1 N1 C3 C6 -153.9(2) .
Si1 N1 C3 C5 -89.5(3) .
Ti1 N1 C3 C5 86.3(3) .
N1 Ti1 C7 C8 52.6(2) .
C14 Ti1 C7 C8 -61.6(2) .
C23 Ti1 C7 C8 149.4(2) .
C22 Ti1 C7 C8 -160.32(19) .
C24 Ti1 C7 C8 151.1(2) .
C21 Ti1 C7 C8 -152.4(2) .
C29 Ti1 C7 C8 -178.5(2) .
Si1 Ti1 C7 C8 91.5(2) .
Ti1 C7 C8 C9 -105.6(3) .
Ti1 C7 C8 C13 73.7(3) .
C13 C8 C9 C10 -1.0(4) .
C7 C8 C9 C10 178.3(3) .
C8 C9 C10 C11 0.0(5) .
C9 C10 C11 C12 0.2(5) .
C10 C11 C12 C13 0.5(5) .
C11 C12 C13 C8 -1.6(5) .
C9 C8 C13 C12 1.8(4) .
C7 C8 C13 C12 -177.6(3) .
N1 Ti1 C14 C15 67.9(2) .
C7 Ti1 C14 C15 -169.7(2) .
C23 Ti1 C14 C15 -16.6(3) .
C22 Ti1 C14 C15 -34.2(2) .
C24 Ti1 C14 C15 -55.9(3) .
C21 Ti1 C14 C15 -67.7(2) .
C29 Ti1 C14 C15 -83.5(2) .
Si1 Ti1 C14 C15 29.6(3) .
Ti1 C14 C15 C16 -68.7(3) .
Ti1 C14 C15 C20 111.2(3) .
C20 C15 C16 C17 -0.2(4) .
C14 C15 C16 C17 179.7(3) .
C15 C16 C17 C18 -0.5(6) .
C16 C17 C18 C19 0.7(6) .
C17 C18 C19 C20 -0.1(6) .
C18 C19 C20 C15 -0.6(5) .
C16 C15 C20 C19 0.8(4) .
C14 C15 C20 C19 -179.2(3) .
N1 Ti1 C21 C22 -21.0(2) .
C14 Ti1 C21 C22 90.74(16) .
C7 Ti1 C21 C22 -169.76(15) .
C23 Ti1 C21 C22 -38.23(15) .
C24 Ti1 C21 C22 -80.90(16) .
C29 Ti1 C21 C22 -115.7(2) .
Si1 Ti1 C21 C22 -25.90(15) .
N1 Ti1 C21 C29 94.68(17) .
C14 Ti1 C21 C29 -153.55(16) .
C7 Ti1 C21 C29 -54.06(16) .
C23 Ti1 C21 C29 77.47(15) .
C22 Ti1 C21 C29 115.7(2) .
C24 Ti1 C21 C29 34.80(14) .
Si1 Ti1 C21 C29 89.80(14) .
N1 Ti1 C21 C30 -142.2(2) .
C14 Ti1 C21 C30 -30.4(2) .
C7 Ti1 C21 C30 69.1(3) .
C23 Ti1 C21 C30 -159.4(3) .
C22 Ti1 C21 C30 -121.1(3) .
C24 Ti1 C21 C30 158.0(3) .
C29 Ti1 C21 C30 123.2(3) .
Si1 Ti1 C21 C30 -147.0(2) .
C29 C21 C22 C23 -3.5(3) .
C30 C21 C22 C23 -175.8(2) .
Ti1 C21 C22 C23 62.86(17) .
C29 C21 C22 Ti1 -66.34(17) .
C30 C21 C22 Ti1 121.3(3) .
N1 Ti1 C22 C21 164.66(15) .
C14 Ti1 C22 C21 -88.69(16) .
C7 Ti1 C22 C21 14.2(2) .
C23 Ti1 C22 C21 117.0(2) .
C24 Ti1 C22 C21 76.37(16) .
C29 Ti1 C22 C21 36.38(14) .
Si1 Ti1 C22 C21 151.91(16) .
N1 Ti1 C22 C23 47.66(15) .
C14 Ti1 C22 C23 154.31(16) .
C7 Ti1 C22 C23 -102.80(18) .
C24 Ti1 C22 C23 -40.63(14) .
C21 Ti1 C22 C23 -117.0(2) .
C29 Ti1 C22 C23 -80.62(15) .
Si1 Ti1 C22 C23 34.91(13) .
C21 C22 C23 C24 2.8(3) .
Ti1 C22 C23 C24 72.10(16) .
C21 C22 C23 Si1 -145.14(19) .
Ti1 C22 C23 Si1 -75.83(17) .
C21 C22 C23 Ti1 -69.31(18) .
N1 Si1 C23 C22 76.2(2) .
C2 Si1 C23 C22 -41.8(2) .
C1 Si1 C23 C22 -162.7(2) .
Ti1 Si1 C23 C22 69.32(19) .
N1 Si1 C23 C24 -66.2(2) .
C2 Si1 C23 C24 175.8(2) .
C1 Si1 C23 C24 54.9(2) .
Ti1 Si1 C23 C24 -73.11(19) .
N1 Si1 C23 Ti1 6.90(10) .
C2 Si1 C23 Ti1 -111.14(12) .
C1 Si1 C23 Ti1 127.96(13) .
N1 Ti1 C23 C22 -132.03(16) .
C14 Ti1 C23 C22 -30.60(18) .
C7 Ti1 C23 C22 112.80(17) .
C24 Ti1 C23 C22 109.8(2) .
C21 Ti1 C23 C22 35.30(14) .
C29 Ti1 C23 C22 74.08(15) .
Si1 Ti1 C23 C22 -125.62(18) .
N1 Ti1 C23 C24 118.14(16) .
C14 Ti1 C23 C24 -140.43(15) .
C7 Ti1 C23 C24 3.0(2) .
C22 Ti1 C23 C24 -109.8(2) .
C21 Ti1 C23 C24 -74.53(15) .
C29 Ti1 C23 C24 -35.75(14) .
Si1 Ti1 C23 C24 124.56(18) .
N1 Ti1 C23 Si1 -6.42(9) .
C14 Ti1 C23 Si1 95.01(12) .
C7 Ti1 C23 Si1 -121.59(13) .
C22 Ti1 C23 Si1 125.62(18) .
C24 Ti1 C23 Si1 -124.56(18) .
C21 Ti1 C23 Si1 160.92(13) .
C29 Ti1 C23 Si1 -160.31(13) .
C22 C23 C24 C25 178.6(3) .
Si1 C23 C24 C25 -33.3(4) .
Ti1 C23 C24 C25 -111.4(3) .
C22 C23 C24 C29 -1.0(3) .
Si1 C23 C24 C29 147.04(19) .
Ti1 C23 C24 C29 68.89(17) .
C22 C23 C24 Ti1 -69.91(16) .
Si1 C23 C24 Ti1 78.15(16) .
N1 Ti1 C24 C25 66.8(2) .
C14 Ti1 C24 C25 -166.3(2) .
C7 Ti1 C24 C25 -51.4(2) .
C23 Ti1 C24 C25 126.4(3) .
C22 Ti1 C24 C25 167.7(3) .
C21 Ti1 C24 C25 -152.0(3) .
C29 Ti1 C24 C25 -117.7(3) .
Si1 Ti1 C24 C25 90.7(2) .
N1 Ti1 C24 C29 -175.49(15) .
C14 Ti1 C24 C29 -48.6(2) .
C7 Ti1 C24 C29 66.32(16) .
C23 Ti1 C24 C29 -115.9(2) .
C22 Ti1 C24 C29 -74.62(16) .
C21 Ti1 C24 C29 -34.31(14) .
Si1 Ti1 C24 C29 -151.61(16) .
N1 Ti1 C24 C23 -59.56(15) .
C14 Ti1 C24 C23 67.3(2) .
C7 Ti1 C24 C23 -177.76(15) .
C22 Ti1 C24 C23 41.30(14) .
C21 Ti1 C24 C23 81.61(16) .
C29 Ti1 C24 C23 115.9(2) .
Si1 Ti1 C24 C23 -35.69(13) .
C29 C24 C25 C26 3.4(4) .
C23 C24 C25 C26 -176.2(3) .
Ti1 C24 C25 C26 98.3(3) .
C24 C25 C26 C27 -2.4(4) .
C25 C26 C27 C28 0.1(4) .
C26 C27 C28 C29 1.0(4) .
C27 C28 C29 C21 178.1(3) .
C27 C28 C29 C24 0.2(4) .
C27 C28 C29 Ti1 -84.1(3) .
C22 C21 C29 C28 -175.4(3) .
C30 C21 C29 C28 -2.7(4) .
Ti1 C21 C29 C28 124.3(3) .
C22 C21 C29 C24 2.7(3) .
C30 C21 C29 C24 175.4(2) .
Ti1 C21 C29 C24 -57.56(17) .
C22 C21 C29 Ti1 60.30(16) .
C30 C21 C29 Ti1 -127.0(2) .
C25 C24 C29 C28 -2.4(4) .
C23 C24 C29 C28 177.3(2) .
Ti1 C24 C29 C28 -121.9(2) .
C25 C24 C29 C21 179.2(2) .
C23 C24 C29 C21 -1.0(3) .
Ti1 C24 C29 C21 59.71(17) .
C25 C24 C29 Ti1 119.5(2) .
C23 C24 C29 Ti1 -60.75(16) .
N1 Ti1 C29 C28 117.9(2) .
C14 Ti1 C29 C28 -97.7(2) .
C7 Ti1 C29 C28 -0.9(2) .
C23 Ti1 C29 C28 150.8(3) .
C22 Ti1 C29 C28 -165.2(3) .
C24 Ti1 C29 C28 112.2(3) .
C21 Ti1 C29 C28 -127.9(3) .
Si1 Ti1 C29 C28 138.1(2) .
N1 Ti1 C29 C21 -114.22(16) .
C14 Ti1 C29 C21 30.19(18) .
C7 Ti1 C29 C21 126.94(16) .
C23 Ti1 C29 C21 -81.32(16) .
C22 Ti1 C29 C21 -37.38(15) .
C24 Ti1 C29 C21 -119.9(2) .
Si1 Ti1 C29 C21 -94.00(14) .
N1 Ti1 C29 C24 5.70(19) .
C14 Ti1 C29 C24 150.12(15) .
C7 Ti1 C29 C24 -113.13(16) .
C23 Ti1 C29 C24 38.61(15) .
C22 Ti1 C29 C24 82.54(16) .
C21 Ti1 C29 C24 119.9(2) .
Si1 Ti1 C29 C24 25.93(15) .
C22 C21 C30 C30 99.6(4) 2_666
C29 C21 C30 C30 -71.6(4) 2_666
Ti1 C21 C30 C30 -171.3(2) 2_666
Si2 N2 C33 C35 -83.0(3) .
Ti2 N2 C33 C35 91.9(3) .
Si2 N2 C33 C36 157.7(2) .
Ti2 N2 C33 C36 -27.4(4) .
Si2 N2 C33 C34 38.0(3) .
Ti2 N2 C33 C34 -147.1(2) .
N2 Ti2 C37 C38 46.6(3) .
C44 Ti2 C37 C38 -66.7(3) .
C53 Ti2 C37 C38 145.7(2) .
C52 Ti2 C37 C38 -164.7(2) .
C54 Ti2 C37 C38 147.0(2) .
C51 Ti2 C37 C38 -156.7(2) .
C59 Ti2 C37 C38 177.6(3) .
Si2 Ti2 C37 C38 87.5(3) .
Ti2 C37 C38 C39 -103.3(3) .
Ti2 C37 C38 C43 75.3(3) .
C43 C38 C39 C40 0.1(5) .
C37 C38 C39 C40 178.7(3) .
C38 C39 C40 C41 -0.8(5) .
C39 C40 C41 C42 0.3(6) .
C40 C41 C42 C43 1.0(5) .
C41 C42 C43 C38 -1.7(5) .
C39 C38 C43 C42 1.2(5) .
C37 C38 C43 C42 -177.5(3) .
N2 Ti2 C44 C45 57.8(3) .
C37 Ti2 C44 C45 -178.3(3) .
C53 Ti2 C44 C45 -27.1(3) .
C52 Ti2 C44 C45 -43.6(3) .
C54 Ti2 C44 C45 -68.0(3) .
C51 Ti2 C44 C45 -76.8(3) .
C59 Ti2 C44 C45 -93.8(3) .
Si2 Ti2 C44 C45 19.7(3) .
Ti2 C44 C45 C46 -63.0(4) .
Ti2 C44 C45 C50 117.5(3) .
C50 C45 C46 C47 2.2(5) .
C44 C45 C46 C47 -177.2(3) .
C45 C46 C47 C48 -1.0(6) .
C46 C47 C48 C49 -0.8(6) .
C47 C48 C49 C50 1.2(6) .
C48 C49 C50 C45 0.1(6) .
C46 C45 C50 C49 -1.8(5) .
C44 C45 C50 C49 177.7(3) .
N2 Ti2 C51 C52 -17.6(2) .
C44 Ti2 C51 C52 92.64(17) .
C37 Ti2 C51 C52 -169.43(17) .
C53 Ti2 C51 C52 -38.17(15) .
C54 Ti2 C51 C52 -81.11(17) .
C59 Ti2 C51 C52 -116.6(2) .
Si2 Ti2 C51 C52 -24.58(16) .
N2 Ti2 C51 C59 98.98(18) .
C44 Ti2 C51 C59 -150.81(16) .
C37 Ti2 C51 C59 -52.88(17) .
C53 Ti2 C51 C59 78.38(17) .
C52 Ti2 C51 C59 116.6(2) .
C54 Ti2 C51 C59 35.44(15) .
Si2 Ti2 C51 C59 91.97(15) .
N2 Ti2 C51 C60 -137.4(2) .
C44 Ti2 C51 C60 -27.2(3) .
C37 Ti2 C51 C60 70.7(3) .
C53 Ti2 C51 C60 -158.0(3) .
C52 Ti2 C51 C60 -119.9(3) .
C54 Ti2 C51 C60 159.0(3) .
C59 Ti2 C51 C60 123.6(3) .
Si2 Ti2 C51 C60 -144.4(2) .
C59 C51 C52 C53 -2.7(3) .
C60 C51 C52 C53 -175.4(2) .
Ti2 C51 C52 C53 62.34(17) .
C59 C51 C52 Ti2 -65.00(18) .
C60 C51 C52 Ti2 122.2(3) .
N2 Ti2 C52 C51 167.03(16) .
C44 Ti2 C52 C51 -86.89(17) .
C37 Ti2 C52 C51 14.5(2) .
C53 Ti2 C52 C51 117.0(2) .
C54 Ti2 C52 C51 76.33(17) .
C59 Ti2 C52 C51 35.91(15) .
Si2 Ti2 C52 C51 153.20(17) .
N2 Ti2 C52 C53 50.00(16) .
C44 Ti2 C52 C53 156.08(16) .
C37 Ti2 C52 C53 -102.52(19) .
C54 Ti2 C52 C53 -40.70(15) .
C51 Ti2 C52 C53 -117.0(2) .
C59 Ti2 C52 C53 -81.12(16) .
Si2 Ti2 C52 C53 36.17(13) .
C51 C52 C53 C54 1.9(3) .
Ti2 C52 C53 C54 71.31(16) .
C51 C52 C53 Si2 -146.4(2) .
Ti2 C52 C53 Si2 -76.94(17) .
C51 C52 C53 Ti2 -69.41(19) .
N2 Si2 C53 C52 76.8(2) .
C31 Si2 C53 C52 -42.7(3) .
C32 Si2 C53 C52 -163.0(2) .
Ti2 Si2 C53 C52 70.68(19) .
N2 Si2 C53 C54 -65.3(2) .
C31 Si2 C53 C54 175.1(2) .
C32 Si2 C53 C54 54.8(3) .
Ti2 Si2 C53 C54 -71.5(2) .
N2 Si2 C53 Ti2 6.15(10) .
C31 Si2 C53 Ti2 -113.39(14) .
C32 Si2 C53 Ti2 126.27(14) .
N2 Ti2 C53 C52 -129.56(16) .
C44 Ti2 C53 C52 -28.78(19) .
C37 Ti2 C53 C52 112.14(18) .
C54 Ti2 C53 C52 110.0(2) .
C51 Ti2 C53 C52 35.17(14) .
C59 Ti2 C53 C52 73.80(16) .
Si2 Ti2 C53 C52 -123.83(18) .
N2 Ti2 C53 C54 120.42(16) .
C44 Ti2 C53 C54 -138.80(15) .
C37 Ti2 C53 C54 2.1(2) .
C52 Ti2 C53 C54 -110.0(2) .
C51 Ti2 C53 C54 -74.85(15) .
C59 Ti2 C53 C54 -36.22(14) .
Si2 Ti2 C53 C54 126.16(18) .
N2 Ti2 C53 Si2 -5.73(10) .
C44 Ti2 C53 Si2 95.05(12) .
C37 Ti2 C53 Si2 -124.03(13) .
C52 Ti2 C53 Si2 123.83(18) .
C54 Ti2 C53 Si2 -126.16(18) .
C51 Ti2 C53 Si2 159.00(14) .
C59 Ti2 C53 Si2 -162.38(14) .
C52 C53 C54 C55 -178.2(3) .
Si2 C53 C54 C55 -31.0(4) .
Ti2 C53 C54 C55 -107.8(3) .
C52 C53 C54 C59 -0.4(3) .
Si2 C53 C54 C59 146.85(19) .
Ti2 C53 C54 C59 70.03(18) .
C52 C53 C54 Ti2 -70.42(16) .
Si2 C53 C54 Ti2 76.82(18) .
N2 Ti2 C54 C55 68.9(2) .
C44 Ti2 C54 C55 -162.9(2) .
C37 Ti2 C54 C55 -51.6(2) .
C53 Ti2 C54 C55 126.8(3) .
C52 Ti2 C54 C55 167.8(3) .
C51 Ti2 C54 C55 -152.2(3) .
C59 Ti2 C54 C55 -117.8(3) .
Si2 Ti2 C54 C55 91.9(2) .
N2 Ti2 C54 C59 -173.26(16) .
C44 Ti2 C54 C59 -45.0(2) .
C37 Ti2 C54 C59 66.20(17) .
C53 Ti2 C54 C59 -115.4(2) .
C52 Ti2 C54 C59 -74.41(16) .
C51 Ti2 C54 C59 -34.40(15) .
Si2 Ti2 C54 C59 -150.24(16) .
N2 Ti2 C54 C53 -57.85(15) .
C44 Ti2 C54 C53 70.4(2) .
C37 Ti2 C54 C53 -178.38(15) .
C52 Ti2 C54 C53 41.01(14) .
C51 Ti2 C54 C53 81.02(16) .
C59 Ti2 C54 C53 115.4(2) .
Si2 Ti2 C54 C53 -34.83(12) .
C59 C54 C55 C56 3.6(4) .
C53 C54 C55 C56 -178.8(3) .
Ti2 C54 C55 C56 97.4(3) .
C54 C55 C56 C57 -0.4(5) .
C55 C56 C57 C58 -1.5(5) .
C56 C57 C58 C59 0.1(5) .
C52 C51 C59 C58 -175.3(3) .
C60 C51 C59 C58 -2.4(5) .
Ti2 C51 C59 C58 125.1(3) .
C52 C51 C59 C54 2.3(3) .
C60 C51 C59 C54 175.3(2) .
Ti2 C51 C59 C54 -57.25(17) .
C52 C51 C59 Ti2 59.60(17) .
C60 C51 C59 Ti2 -127.5(3) .
C57 C58 C59 C51 -179.3(3) .
C57 C58 C59 C54 3.2(4) .
C57 C58 C59 Ti2 -79.2(4) .
C55 C54 C59 C51 177.0(2) .
C53 C54 C59 C51 -1.2(3) .
Ti2 C54 C59 C51 60.76(18) .
C55 C54 C59 C58 -5.0(4) .
C53 C54 C59 C58 176.8(2) .
Ti2 C54 C59 C58 -121.2(2) .
C55 C54 C59 Ti2 116.2(2) .
C53 C54 C59 Ti2 -61.96(17) .
N2 Ti2 C59 C51 -110.60(17) .
C44 Ti2 C59 C51 32.97(18) .
C37 Ti2 C59 C51 127.84(17) .
C53 Ti2 C59 C51 -80.46(16) .
C52 Ti2 C59 C51 -36.81(15) .
C54 Ti2 C59 C51 -119.3(2) .
Si2 Ti2 C59 C51 -91.91(15) .
N2 Ti2 C59 C58 119.6(3) .
C44 Ti2 C59 C58 -96.8(3) .
C37 Ti2 C59 C58 -2.0(3) .
C53 Ti2 C59 C58 149.7(3) .
C52 Ti2 C59 C58 -166.6(3) .
C54 Ti2 C59 C58 110.9(3) .
C51 Ti2 C59 C58 -129.8(3) .
Si2 Ti2 C59 C58 138.3(3) .
N2 Ti2 C59 C54 8.7(2) .
C44 Ti2 C59 C54 152.27(16) .
C37 Ti2 C59 C54 -112.86(17) .
C53 Ti2 C59 C54 38.84(15) .
C52 Ti2 C59 C54 82.49(17) .
C51 Ti2 C59 C54 119.3(2) .
Si2 Ti2 C59 C54 27.39(15) .
C52 C51 C60 C60 96.6(4) 2_675
C59 C51 C60 C60 -74.9(4) 2_675
Ti2 C51 C60 C60 -174.6(2) 2_675
C61 C62 C63 C64 177.4(11) .
C62 C63 C64 C65 176.0(15) .
