#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/63/7106310.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_7106310
loop_
_publ_author_name
'Andrew D. Schwarz'
'Ainara Nova'
'Eric Clot'
'Philip Mountford'
_publ_section_title
;
 Titanium alkoxyimido (Ti=N-OR) complexes: reductive N-O bond cleavage at
 the boundary between hydrazide and peroxide ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              4926
_journal_paper_doi               10.1039/c1cc10862j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C24 H46 N4 O1 Si2 Ti1'
_chemical_formula_sum            'C24 H46 N4 O Si2 Ti'
_chemical_formula_weight         510.73
_chemical_name_systematic
;
Ti{MeN(CH2CH2NSiMe3)(CH2CH2NC(Me)C(Ph)NSiMe3)(OtBu)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.9629(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.83180(10)
_cell_length_b                   17.1954(2)
_cell_length_c                   17.3784(2)
_cell_measurement_reflns_used    6497
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2863.15(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11552
_diffrn_reflns_theta_full        26.933
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         5.162
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1347
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.0014391
_refine_ls_shift/su_mean         4.1260219
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.20 1.59 1.24 0.617 0.296
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0575
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0412
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5083
_reflns_number_total             6518
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.77
_oxford_diffrn_Wilson_scale      11.07
_oxford_refine_ls_r_factor_ref   0.0407
_oxford_refine_ls_scale          0.3032(4)
_oxford_reflns_number_all        6518
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c1cc10862j.txt
_cod_data_source_block           COMPOUND_5
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C24 H46 N4 O1 Si2 Ti1'
_cod_database_code               7106310
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ti1 Ti 0.63857(3) 0.21194(2) 0.710003(19) 0.0181 1.0000 Uani . . . . . . .
N1 N 0.49103(16) 0.22686(9) 0.61296(9) 0.0200 1.0000 Uani . . . . . . .
N2 N 0.48472(17) 0.21563(10) 0.76204(9) 0.0240 1.0000 Uani . . . . . . .
N3 N 0.74680(17) 0.12636(10) 0.67920(10) 0.0232 1.0000 Uani . . . . . . .
N4 N 0.69922(18) 0.13580(10) 0.82266(10) 0.0257 1.0000 Uani . . . . . . .
O1 O 0.74755(14) 0.29752(8) 0.72997(8) 0.0254 1.0000 Uani . . . . . . .
Si1 Si 0.40691(6) 0.15590(3) 0.54809(3) 0.0221 1.0000 Uani . . . . . . .
Si2 Si 0.88378(6) 0.14239(3) 0.63281(3) 0.0255 1.0000 Uani . . . . . . .
C1 C 0.7874(2) 0.37384(12) 0.75739(12) 0.0258 1.0000 Uani . . . . . . .
C2 C 0.6742(4) 0.43011(16) 0.7196(2) 0.0704 1.0000 Uani . . . . . . .
C3 C 0.9222(4) 0.3932(2) 0.7349(3) 0.0749 1.0000 Uani . . . . . . .
C4 C 0.8053(4) 0.37530(19) 0.84586(16) 0.0652 1.0000 Uani . . . . . . .
C5 C 0.4643(2) 0.17648(14) 0.83211(12) 0.0290 1.0000 Uani . . . . . . .
C6 C 0.6088(2) 0.15463(15) 0.87813(13) 0.0338 1.0000 Uani . . . . . . .
C7 C 0.7467(2) 0.05123(12) 0.71944(13) 0.0302 1.0000 Uani . . . . . . .
C8 C 0.6677(2) 0.05893(13) 0.78551(13) 0.0317 1.0000 Uani . . . . . . .
C9 C 0.8463(2) 0.14069(15) 0.86579(14) 0.0372 1.0000 Uani . . . . . . .
C10 C 0.8461(3) 0.22890(14) 0.56719(14) 0.0355 1.0000 Uani . . . . . . .
C11 C 0.9124(3) 0.05546(15) 0.57329(15) 0.0392 1.0000 Uani . . . . . . .
C12 C 1.0508(2) 0.16053(16) 0.70734(15) 0.0401 1.0000 Uani . . . . . . .
C13 C 0.5217(2) 0.11881(15) 0.48456(13) 0.0337 1.0000 Uani . . . . . . .
C14 C 0.3563(3) 0.07236(13) 0.60416(14) 0.0339 1.0000 Uani . . . . . . .
C15 C 0.2411(2) 0.19221(14) 0.48229(13) 0.0322 1.0000 Uani . . . . . . .
C16 C 0.3241(2) 0.32703(13) 0.76631(12) 0.0280 1.0000 Uani . . . . . . .
C17 C 0.39733(19) 0.27288(11) 0.72111(11) 0.0214 1.0000 Uani . . . . . . .
C18 C 0.40324(19) 0.27964(11) 0.64292(11) 0.0197 1.0000 Uani . . . . . . .
C19 C 0.3348(2) 0.34235(11) 0.58983(11) 0.0207 1.0000 Uani . . . . . . .
C20 C 0.1965(2) 0.36520(12) 0.58584(12) 0.0258 1.0000 Uani . . . . . . .
C21 C 0.1327(2) 0.42104(14) 0.53212(13) 0.0342 1.0000 Uani . . . . . . .
C22 C 0.2050(3) 0.45566(14) 0.48150(13) 0.0373 1.0000 Uani . . . . . . .
C23 C 0.3414(3) 0.43399(13) 0.48417(13) 0.0332 1.0000 Uani . . . . . . .
C24 C 0.4051(2) 0.37749(12) 0.53763(12) 0.0266 1.0000 Uani . . . . . . .
H21 H 0.6995 0.4814 0.7375 0.0897 1.0000 Uiso R . . . . . .
H22 H 0.5890 0.4162 0.7332 0.0897 1.0000 Uiso R . . . . . .
H23 H 0.6628 0.4279 0.6639 0.0897 1.0000 Uiso R . . . . . .
H31 H 0.9511 0.4441 0.7527 0.0941 1.0000 Uiso R . . . . . .
H32 H 0.9915 0.3567 0.7587 0.0941 1.0000 Uiso R . . . . . .
H33 H 0.9096 0.3908 0.6791 0.0941 1.0000 Uiso R . . . . . .
H41 H 0.8321 0.4259 0.8655 0.0819 1.0000 Uiso R . . . . . .
H42 H 0.8757 0.3391 0.8688 0.0819 1.0000 Uiso R . . . . . .
H43 H 0.7199 0.3613 0.8591 0.0819 1.0000 Uiso R . . . . . .
H51 H 0.4199 0.2103 0.8622 0.0374 1.0000 Uiso R . . . . . .
H52 H 0.4088 0.1312 0.8181 0.0374 1.0000 Uiso R . . . . . .
H61 H 0.6480 0.1970 0.9107 0.0428 1.0000 Uiso R . . . . . .
H62 H 0.6029 0.1105 0.9101 0.0428 1.0000 Uiso R . . . . . .
H71 H 0.8402 0.0358 0.7411 0.0384 1.0000 Uiso R . . . . . .
H72 H 0.7024 0.0134 0.6824 0.0384 1.0000 Uiso R . . . . . .
H81 H 0.6967 0.0193 0.8238 0.0398 1.0000 Uiso R . . . . . .
H82 H 0.5702 0.0545 0.7642 0.0398 1.0000 Uiso R . . . . . .
H91 H 0.9055 0.1290 0.8310 0.0469 1.0000 Uiso R . . . . . .
H92 H 0.8627 0.1046 0.9083 0.0469 1.0000 Uiso R . . . . . .
H93 H 0.8652 0.1919 0.8860 0.0469 1.0000 Uiso R . . . . . .
H101 H 0.9211 0.2373 0.5419 0.0437 1.0000 Uiso R . . . . . .
H102 H 0.8351 0.2733 0.5977 0.0437 1.0000 Uiso R . . . . . .
H103 H 0.7625 0.2203 0.5284 0.0437 1.0000 Uiso R . . . . . .
H111 H 0.9875 0.0652 0.5484 0.0494 1.0000 Uiso R . . . . . .
H112 H 0.9341 0.0118 0.6073 0.0494 1.0000 Uiso R . . . . . .
H113 H 0.8299 0.0452 0.5343 0.0494 1.0000 Uiso R . . . . . .
H121 H 1.1246 0.1691 0.6812 0.0518 1.0000 Uiso R . . . . . .
H122 H 1.0403 0.2050 0.7379 0.0518 1.0000 Uiso R . . . . . .
H123 H 1.0718 0.1165 0.7410 0.0518 1.0000 Uiso R . . . . . .
H131 H 0.4730 0.0803 0.4498 0.0436 1.0000 Uiso R . . . . . .
H132 H 0.6035 0.0967 0.5167 0.0436 1.0000 Uiso R . . . . . .
H133 H 0.5468 0.1605 0.4547 0.0436 1.0000 Uiso R . . . . . .
H141 H 0.3105 0.0340 0.5682 0.0427 1.0000 Uiso R . . . . . .
H142 H 0.4376 0.0506 0.6372 0.0427 1.0000 Uiso R . . . . . .
H143 H 0.2951 0.0900 0.6357 0.0427 1.0000 Uiso R . . . . . .
H151 H 0.1990 0.1517 0.4480 0.0410 1.0000 Uiso R . . . . . .
H152 H 0.1787 0.2088 0.5136 0.0410 1.0000 Uiso R . . . . . .
H153 H 0.2617 0.2347 0.4519 0.0410 1.0000 Uiso R . . . . . .
H201 H 0.1458 0.3419 0.6204 0.0326 1.0000 Uiso R . . . . . .
H211 H 0.0389 0.4358 0.5302 0.0422 1.0000 Uiso R . . . . . .
H221 H 0.1609 0.4939 0.4449 0.0458 1.0000 Uiso R . . . . . .
H231 H 0.3916 0.4577 0.4497 0.0412 1.0000 Uiso R . . . . . .
H241 H 0.4985 0.3624 0.5388 0.0340 1.0000 Uiso R . . . . . .
H161 H 0.3842 0.3391 0.8157 0.0335 1.0000 Uiso R . . . . . .
H162 H 0.2420 0.3026 0.7748 0.0335 1.0000 Uiso R . . . . . .
H163 H 0.2997 0.3735 0.7369 0.0335 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ti1 . N2 . 83.88(7) yes
N1 . Ti1 . N3 . 101.75(7) yes
N2 . Ti1 . N3 . 133.12(7) yes
N1 . Ti1 . N4 . 142.47(7) yes
N2 . Ti1 . N4 . 72.73(6) yes
N3 . Ti1 . N4 . 75.76(6) yes
N1 . Ti1 . O1 . 110.34(7) yes
N2 . Ti1 . O1 . 112.12(7) yes
N3 . Ti1 . O1 . 109.21(7) yes
N4 . Ti1 . O1 . 105.57(6) yes
N1 . Ti1 . C17 . 60.79(6) yes
N2 . Ti1 . C17 . 30.79(6) yes
N3 . Ti1 . C17 . 150.47(7) yes
N4 . Ti1 . C17 . 103.15(6) yes
O1 . Ti1 . C17 . 99.58(6) yes
N1 . Ti1 . C18 . 32.59(6) yes
N2 . Ti1 . C18 . 59.13(6) yes
N3 . Ti1 . C18 . 133.78(6) yes
N4 . Ti1 . C18 . 131.37(6) yes
O1 . Ti1 . C18 . 98.63(6) yes
C17 . Ti1 . C18 . 30.38(6) yes
Ti1 . N1 . Si1 . 127.77(9) yes
Ti1 . N1 . C18 . 99.15(11) yes
Si1 . N1 . C18 . 116.32(12) yes
Ti1 . N2 . C5 . 130.66(14) yes
Ti1 . N2 . C17 . 104.04(12) yes
C5 . N2 . C17 . 125.01(16) yes
Ti1 . N3 . Si2 . 122.13(9) yes
Ti1 . N3 . C7 . 118.17(13) yes
Si2 . N3 . C7 . 116.30(13) yes
Ti1 . N4 . C6 . 110.28(13) yes
Ti1 . N4 . C8 . 98.49(12) yes
C6 . N4 . C8 . 112.46(18) yes
Ti1 . N4 . C9 . 115.73(14) yes
C6 . N4 . C9 . 108.59(17) yes
C8 . N4 . C9 . 111.11(18) yes
Ti1 . O1 . C1 . 157.41(13) yes
N1 . Si1 . C13 . 111.21(9) yes
N1 . Si1 . C14 . 110.21(9) yes
C13 . Si1 . C14 . 108.34(11) yes
N1 . Si1 . C15 . 112.55(9) yes
C13 . Si1 . C15 . 108.21(10) yes
C14 . Si1 . C15 . 106.11(11) yes
N3 . Si2 . C10 . 110.02(9) yes
N3 . Si2 . C11 . 110.93(10) yes
C10 . Si2 . C11 . 109.47(11) yes
N3 . Si2 . C12 . 110.80(10) yes
C10 . Si2 . C12 . 108.28(12) yes
C11 . Si2 . C12 . 107.27(11) yes
O1 . C1 . C2 . 108.99(18) yes
O1 . C1 . C3 . 108.09(18) yes
C2 . C1 . C3 . 110.6(3) yes
O1 . C1 . C4 . 108.53(19) yes
C2 . C1 . C4 . 109.8(3) yes
C3 . C1 . C4 . 110.7(3) yes
C1 . C2 . H21 . 109.9 no
C1 . C2 . H22 . 109.7 no
H21 . C2 . H22 . 109.5 no
C1 . C2 . H23 . 108.9 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
C1 . C3 . H31 . 109.6 no
C1 . C3 . H32 . 109.2 no
H31 . C3 . H32 . 109.5 no
C1 . C3 . H33 . 109.6 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.5 no
C1 . C4 . H41 . 109.9 no
C1 . C4 . H42 . 108.9 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 109.5 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
N2 . C5 . C6 . 105.65(17) yes
N2 . C5 . H51 . 110.2 no
C6 . C5 . H51 . 110.7 no
N2 . C5 . H52 . 110.2 no
C6 . C5 . H52 . 110.5 no
H51 . C5 . H52 . 109.5 no
C5 . C6 . N4 . 109.79(17) yes
C5 . C6 . H61 . 109.4 no
N4 . C6 . H61 . 109.4 no
C5 . C6 . H62 . 109.5 no
N4 . C6 . H62 . 109.3 no
H61 . C6 . H62 . 109.5 no
N3 . C7 . C8 . 109.62(17) yes
N3 . C7 . H71 . 109.4 no
C8 . C7 . H71 . 109.6 no
N3 . C7 . H72 . 109.2 no
C8 . C7 . H72 . 109.6 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . N4 . 108.31(17) yes
C7 . C8 . H81 . 109.9 no
N4 . C8 . H81 . 109.6 no
C7 . C8 . H82 . 109.8 no
N4 . C8 . H82 . 109.7 no
H81 . C8 . H82 . 109.5 no
N4 . C9 . H91 . 109.6 no
N4 . C9 . H92 . 109.6 no
H91 . C9 . H92 . 109.5 no
N4 . C9 . H93 . 109.2 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
Si2 . C10 . H101 . 109.6 no
Si2 . C10 . H102 . 109.4 no
H101 . C10 . H102 . 109.5 no
Si2 . C10 . H103 . 109.4 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
Si2 . C11 . H111 . 109.9 no
Si2 . C11 . H112 . 109.1 no
H111 . C11 . H112 . 109.5 no
Si2 . C11 . H113 . 109.4 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
Si2 . C12 . H121 . 109.9 no
Si2 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.5 no
Si2 . C12 . H123 . 109.1 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
Si1 . C13 . H131 . 109.3 no
Si1 . C13 . H132 . 109.6 no
H131 . C13 . H132 . 109.5 no
Si1 . C13 . H133 . 109.4 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
Si1 . C14 . H141 . 109.6 no
Si1 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.5 no
Si1 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
Si1 . C15 . H151 . 109.6 no
Si1 . C15 . H152 . 109.6 no
H151 . C15 . H152 . 109.5 no
Si1 . C15 . H153 . 109.2 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C17 . C16 . H161 . 109.5 no
C17 . C16 . H162 . 109.3 no
H161 . C16 . H162 . 109.5 no
C17 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C16 . C17 . N2 . 118.97(16) yes
C16 . C17 . Ti1 . 145.94(13) yes
N2 . C17 . Ti1 . 45.17(9) yes
C16 . C17 . C18 . 126.49(18) yes
N2 . C17 . C18 . 113.93(17) yes
Ti1 . C17 . C18 . 73.98(11) yes
N1 . C18 . C17 . 117.92(16) yes
N1 . C18 . Ti1 . 48.25(8) yes
C17 . C18 . Ti1 . 75.64(11) yes
N1 . C18 . C19 . 117.60(16) yes
C17 . C18 . C19 . 124.24(17) yes
Ti1 . C18 . C19 . 146.56(13) yes
C18 . C19 . C20 . 122.36(18) yes
C18 . C19 . C24 . 119.93(17) yes
C20 . C19 . C24 . 117.57(18) yes
C19 . C20 . C21 . 121.0(2) yes
C19 . C20 . H201 . 119.4 no
C21 . C20 . H201 . 119.6 no
C20 . C21 . C22 . 120.4(2) yes
C20 . C21 . H211 . 119.9 no
C22 . C21 . H211 . 119.7 no
C21 . C22 . C23 . 119.7(2) yes
C21 . C22 . H221 . 120.2 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 119.9(2) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.0 no
C19 . C24 . C23 . 121.5(2) yes
C19 . C24 . H241 . 119.1 no
C23 . C24 . H241 . 119.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 . N1 . 1.9790(16) yes
Ti1 . N2 . 1.9297(16) yes
Ti1 . N3 . 1.9596(17) yes
Ti1 . N4 . 2.3193(17) yes
Ti1 . O1 . 1.8076(14) yes
Ti1 . C17 . 2.6394(19) yes
Ti1 . C18 . 2.6187(18) yes
N1 . Si1 . 1.7393(17) yes
N1 . C18 . 1.429(2) yes
N2 . C5 . 1.444(2) yes
N2 . C17 . 1.393(2) yes
N3 . Si2 . 1.7397(18) yes
N3 . C7 . 1.469(3) yes
N4 . C6 . 1.486(3) yes
N4 . C8 . 1.473(3) yes
N4 . C9 . 1.474(3) yes
O1 . C1 . 1.421(2) yes
Si1 . C13 . 1.859(2) yes
Si1 . C14 . 1.865(2) yes
Si1 . C15 . 1.876(2) yes
Si2 . C10 . 1.860(2) yes
Si2 . C11 . 1.875(2) yes
Si2 . C12 . 1.875(2) yes
C1 . C2 . 1.509(4) yes
C1 . C3 . 1.502(3) yes
C1 . C4 . 1.508(3) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C2 . H23 . 0.950 no
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C3 . H33 . 0.950 no
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . C6 . 1.513(3) yes
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C7 . C8 . 1.530(3) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . C17 . 1.502(3) yes
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.378(3) yes
C18 . C19 . 1.479(3) yes
C19 . C20 . 1.402(3) yes
C19 . C24 . 1.395(3) yes
C20 . C21 . 1.387(3) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.384(4) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.383(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.392(3) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181845
