#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106307.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_7106307
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         'C8 H23 Cl2 N3 O1 Ti1'
_chemical_formula_sum            'C8 H23 Cl2 N3 O Ti'
_chemical_formula_weight         296.10
_chemical_name_systematic
;
Ti(NOtBu)Cl2(NHMe2)2
;
_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
_cell_angle_alpha                107.0308(6)
_cell_angle_beta                 90.9663(7)
_cell_angle_gamma                113.4410(7)
_cell_formula_units_Z            4
_cell_length_a                   9.64230(10)
_cell_length_b                   11.1483(2)
_cell_length_c                   16.3073(3)
_cell_measurement_reflns_used    6443
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1519.88(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_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 0.991
_diffrn_measured_fraction_theta_max 0.989
_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  0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11924
_diffrn_reflns_theta_full        26.120
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         5.141
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1278
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001090
_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:
0.295 0.227 0.983E-01 0.791E-01 0.856E-03
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1192
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0407
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4310
_reflns_number_total             6911
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.21
_oxford_diffrn_Wilson_scale      21.10
_oxford_refine_ls_r_factor_ref   0.0401
_oxford_refine_ls_scale          0.2091(3)
_oxford_reflns_number_all        6911
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c1cc10862j.txt
_cod_data_source_block           COMPOUND_1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C8 H23 Cl2 N3 O1 Ti1'
_cod_database_code               7106307
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_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 -0.31574(6) 0.22667(6) -0.05373(4) 0.0200 1.0000 Uani . . . . . . .
Ti2 Ti 0.22274(7) 0.27057(6) 0.45727(4) 0.0220 1.0000 Uani . . . . . . .
N1 N -0.2613(3) 0.1592(3) 0.01416(17) 0.0216 1.0000 Uani . . . . . . .
N2 N -0.1070(3) 0.2769(3) -0.11603(19) 0.0236 1.0000 Uani . . . . . . .
N3 N -0.5430(3) 0.1937(3) -0.01505(18) 0.0213 1.0000 Uani . . . . . . .
N4 N 0.3330(3) 0.3419(3) 0.55568(18) 0.0247 1.0000 Uani . . . . . . .
N5 N 0.4123(3) 0.3052(3) 0.38030(18) 0.0235 1.0000 Uani . . . . . . .
N6 N 0.0013(3) 0.2222(3) 0.5078(2) 0.0283 1.0000 Uani . . . . . . .
O1 O -0.2231(3) 0.0979(2) 0.06673(15) 0.0255 1.0000 Uani . . . . . . .
O2 O 0.4206(3) 0.4068(2) 0.63562(15) 0.0285 1.0000 Uani . . . . . . .
C1 C -0.1120(4) 0.1970(3) 0.1461(2) 0.0259 1.0000 Uani . . . . . . .
C2 C -0.1768(5) 0.2925(4) 0.1985(2) 0.0395 1.0000 Uani . . . . . . .
C3 C 0.0374(4) 0.2735(4) 0.1186(3) 0.0411 1.0000 Uani . . . . . . .
C4 C -0.0994(5) 0.0999(4) 0.1921(3) 0.0371 1.0000 Uani . . . . . . .
C5 C -0.1087(4) 0.3299(4) -0.1890(2) 0.0363 1.0000 Uani . . . . . . .
C6 C -0.0538(4) 0.1662(4) -0.1403(2) 0.0323 1.0000 Uani . . . . . . .
C7 C -0.6222(4) 0.2638(4) -0.0477(2) 0.0322 1.0000 Uani . . . . . . .
C8 C -0.5494(4) 0.2165(4) 0.0781(2) 0.0310 1.0000 Uani . . . . . . .
C9 C 0.4360(4) 0.3109(4) 0.6779(2) 0.0284 1.0000 Uani . . . . . . .
C10 C 0.5459(5) 0.4109(4) 0.7608(3) 0.0443 1.0000 Uani . . . . . . .
C11 C 0.5029(5) 0.2211(4) 0.6211(3) 0.0417 1.0000 Uani . . . . . . .
C12 C 0.2809(4) 0.2269(4) 0.6968(3) 0.0405 1.0000 Uani . . . . . . .
C13 C 0.3657(4) 0.2460(4) 0.2855(2) 0.0324 1.0000 Uani . . . . . . .
C14 C 0.5365(4) 0.2713(4) 0.4050(3) 0.0345 1.0000 Uani . . . . . . .
C15 C -0.1359(4) 0.1688(5) 0.4428(3) 0.0433 1.0000 Uani . . . . . . .
C16 C 0.0022(5) 0.3353(4) 0.5826(3) 0.0415 1.0000 Uani . . . . . . .
Cl1 Cl -0.23510(9) 0.46682(8) 0.01232(6) 0.0300 1.0000 Uani . . . . . . .
Cl2 Cl -0.45170(9) 0.06538(9) -0.18887(5) 0.0284 1.0000 Uani . . . . . . .
Cl3 Cl 0.17181(10) 0.42624(9) 0.40510(6) 0.0324 1.0000 Uani . . . . . . .
Cl4 Cl 0.14976(10) 0.03072(9) 0.39989(6) 0.0329 1.0000 Uani . . . . . . .
H1 H -0.043(4) 0.340(4) -0.078(3) 0.029(5) 1.0000 Uiso . . . . . . .
H2 H -0.597(4) 0.107(4) -0.044(2) 0.029(5) 1.0000 Uiso . . . . . . .
H3 H 0.450(4) 0.388(4) 0.392(2) 0.029(5) 1.0000 Uiso . . . . . . .
H4 H -0.006(4) 0.160(4) 0.526(3) 0.029(5) 1.0000 Uiso . . . . . . .
H21 H -0.2700 0.2395 0.2146 0.0497 1.0000 Uiso R . . . . . .
H22 H -0.1061 0.3554 0.2493 0.0497 1.0000 Uiso R . . . . . .
H23 H -0.1953 0.3425 0.1648 0.0497 1.0000 Uiso R . . . . . .
H31 H 0.0731 0.2087 0.0860 0.0528 1.0000 Uiso R . . . . . .
H32 H 0.1111 0.3362 0.1682 0.0528 1.0000 Uiso R . . . . . .
H33 H 0.0218 0.3232 0.0837 0.0528 1.0000 Uiso R . . . . . .
H41 H -0.0579 0.0418 0.1571 0.0473 1.0000 Uiso R . . . . . .
H42 H -0.0347 0.1524 0.2464 0.0473 1.0000 Uiso R . . . . . .
H43 H -0.1983 0.0447 0.2013 0.0473 1.0000 Uiso R . . . . . .
H51 H -0.1419 0.4021 -0.1727 0.0466 1.0000 Uiso R . . . . . .
H52 H -0.1772 0.2566 -0.2374 0.0466 1.0000 Uiso R . . . . . .
H53 H -0.0090 0.3643 -0.2041 0.0466 1.0000 Uiso R . . . . . .
H61 H -0.0522 0.1335 -0.0928 0.0417 1.0000 Uiso R . . . . . .
H62 H -0.1221 0.0927 -0.1886 0.0417 1.0000 Uiso R . . . . . .
H63 H 0.0461 0.2004 -0.1553 0.0417 1.0000 Uiso R . . . . . .
H71 H -0.6178 0.2479 -0.1079 0.0403 1.0000 Uiso R . . . . . .
H72 H -0.7260 0.2290 -0.0388 0.0403 1.0000 Uiso R . . . . . .
H73 H -0.5730 0.3603 -0.0172 0.0403 1.0000 Uiso R . . . . . .
H81 H -0.4990 0.1705 0.0984 0.0399 1.0000 Uiso R . . . . . .
H82 H -0.6531 0.1816 0.0872 0.0399 1.0000 Uiso R . . . . . .
H83 H -0.5000 0.3130 0.1088 0.0399 1.0000 Uiso R . . . . . .
H101 H 0.5004 0.4659 0.7950 0.0561 1.0000 Uiso R . . . . . .
H102 H 0.5688 0.3607 0.7929 0.0561 1.0000 Uiso R . . . . . .
H103 H 0.6375 0.4690 0.7459 0.0561 1.0000 Uiso R . . . . . .
H111 H 0.4310 0.1598 0.5704 0.0509 1.0000 Uiso R . . . . . .
H112 H 0.5255 0.1691 0.6519 0.0509 1.0000 Uiso R . . . . . .
H113 H 0.5941 0.2774 0.6049 0.0509 1.0000 Uiso R . . . . . .
H121 H 0.2159 0.1657 0.6438 0.0522 1.0000 Uiso R . . . . . .
H122 H 0.2911 0.1750 0.7316 0.0522 1.0000 Uiso R . . . . . .
H123 H 0.2379 0.2874 0.7269 0.0522 1.0000 Uiso R . . . . . .
H131 H 0.2864 0.2685 0.2693 0.0411 1.0000 Uiso R . . . . . .
H132 H 0.4504 0.2816 0.2570 0.0411 1.0000 Uiso R . . . . . .
H133 H 0.3295 0.1483 0.2690 0.0411 1.0000 Uiso R . . . . . .
H141 H 0.5680 0.3105 0.4660 0.0448 1.0000 Uiso R . . . . . .
H142 H 0.6209 0.3069 0.3763 0.0448 1.0000 Uiso R . . . . . .
H143 H 0.5000 0.1736 0.3883 0.0448 1.0000 Uiso R . . . . . .
H151 H -0.1363 0.0951 0.3951 0.0536 1.0000 Uiso R . . . . . .
H152 H -0.2254 0.1364 0.4684 0.0536 1.0000 Uiso R . . . . . .
H153 H -0.1339 0.2416 0.4231 0.0536 1.0000 Uiso R . . . . . .
H161 H 0.0904 0.3680 0.6240 0.0522 1.0000 Uiso R . . . . . .
H162 H -0.0870 0.3033 0.6085 0.0522 1.0000 Uiso R . . . . . .
H163 H 0.0045 0.4085 0.5632 0.0522 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
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'
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'
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'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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 . 96.72(12) yes
N1 . Ti1 . N3 . 97.12(12) yes
N2 . Ti1 . N3 . 166.11(10) yes
N1 . Ti1 . Cl1 . 110.50(10) yes
N2 . Ti1 . Cl1 . 87.27(8) yes
N3 . Ti1 . Cl1 . 88.98(8) yes
N1 . Ti1 . Cl2 . 114.62(10) yes
N2 . Ti1 . Cl2 . 87.75(8) yes
N3 . Ti1 . Cl2 . 85.44(8) yes
Cl1 . Ti1 . Cl2 . 134.88(4) yes
N4 . Ti2 . N5 . 96.48(12) yes
N4 . Ti2 . N6 . 95.64(13) yes
N5 . Ti2 . N6 . 167.75(11) yes
N4 . Ti2 . Cl3 . 114.95(10) yes
N5 . Ti2 . Cl3 . 85.53(8) yes
N6 . Ti2 . Cl3 . 87.76(9) yes
N4 . Ti2 . Cl4 . 112.35(10) yes
N5 . Ti2 . Cl4 . 89.50(8) yes
N6 . Ti2 . Cl4 . 87.53(9) yes
Cl3 . Ti2 . Cl4 . 132.70(4) yes
Ti1 . N1 . O1 . 177.0(2) yes
Ti1 . N2 . C5 . 116.2(2) yes
Ti1 . N2 . C6 . 114.3(2) yes
C5 . N2 . C6 . 110.1(3) yes
Ti1 . N2 . H1 . 103(3) no
C5 . N2 . H1 . 106(3) no
C6 . N2 . H1 . 106(3) no
Ti1 . N3 . C7 . 115.6(2) yes
Ti1 . N3 . C8 . 115.2(2) yes
C7 . N3 . C8 . 110.3(3) yes
Ti1 . N3 . H2 . 102(2) no
C7 . N3 . H2 . 104(2) no
C8 . N3 . H2 . 109(3) no
Ti2 . N4 . O2 . 176.4(2) yes
Ti2 . N5 . C13 . 115.2(2) yes
Ti2 . N5 . C14 . 116.7(2) yes
C13 . N5 . C14 . 109.4(3) yes
Ti2 . N5 . H3 . 103(3) no
C13 . N5 . H3 . 106(3) no
C14 . N5 . H3 . 106(3) no
Ti2 . N6 . C15 . 116.0(2) yes
Ti2 . N6 . C16 . 113.6(2) yes
C15 . N6 . C16 . 110.4(3) yes
Ti2 . N6 . H4 . 103(3) no
C15 . N6 . H4 . 107(3) no
C16 . N6 . H4 . 106(3) no
N1 . O1 . C1 . 114.2(2) yes
N4 . O2 . C9 . 113.9(2) yes
O1 . C1 . C2 . 109.6(3) yes
O1 . C1 . C3 . 108.4(3) yes
C2 . C1 . C3 . 112.6(3) yes
O1 . C1 . C4 . 101.8(3) yes
C2 . C1 . C4 . 112.0(3) yes
C3 . C1 . C4 . 111.8(3) yes
C1 . C2 . H21 . 109.3 no
C1 . C2 . H22 . 109.6 no
H21 . C2 . H22 . 109.5 no
C1 . C2 . H23 . 109.5 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
C1 . C3 . H31 . 109.1 no
C1 . C3 . H32 . 110.0 no
H31 . C3 . H32 . 109.5 no
C1 . C3 . H33 . 109.2 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.5 no
C1 . C4 . H41 . 109.4 no
C1 . C4 . H42 . 109.7 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 109.3 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
N2 . C5 . H51 . 109.7 no
N2 . C5 . H52 . 108.9 no
H51 . C5 . H52 . 109.5 no
N2 . C5 . H53 . 109.8 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N2 . C6 . H61 . 109.4 no
N2 . C6 . H62 . 108.9 no
H61 . C6 . H62 . 109.5 no
N2 . C6 . H63 . 110.1 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
N3 . C7 . H71 . 109.5 no
N3 . C7 . H72 . 109.9 no
H71 . C7 . H72 . 109.5 no
N3 . C7 . H73 . 109.0 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
N3 . C8 . H81 . 109.8 no
N3 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.5 no
N3 . C8 . H83 . 109.0 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
O2 . C9 . C10 . 101.9(3) yes
O2 . C9 . C11 . 110.1(3) yes
C10 . C9 . C11 . 111.7(3) yes
O2 . C9 . C12 . 108.6(3) yes
C10 . C9 . C12 . 111.8(3) yes
C11 . C9 . C12 . 112.2(3) yes
C9 . C10 . H101 . 109.5 no
C9 . C10 . H102 . 109.9 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.0 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C9 . C11 . H111 . 109.2 no
C9 . C11 . H112 . 109.5 no
H111 . C11 . H112 . 109.5 no
C9 . C11 . H113 . 109.7 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
C9 . C12 . H121 . 109.4 no
C9 . C12 . H122 . 109.7 no
H121 . C12 . H122 . 109.5 no
C9 . C12 . H123 . 109.3 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
N5 . C13 . H131 . 109.6 no
N5 . C13 . H132 . 110.1 no
H131 . C13 . H132 . 109.5 no
N5 . C13 . H133 . 108.6 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N5 . C14 . H141 . 109.7 no
N5 . C14 . H142 . 109.8 no
H141 . C14 . H142 . 109.5 no
N5 . C14 . H143 . 108.9 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
N6 . C15 . H151 . 109.9 no
N6 . C15 . H152 . 109.7 no
H151 . C15 . H152 . 109.5 no
N6 . C15 . H153 . 108.8 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
N6 . C16 . H161 . 109.4 no
N6 . C16 . H162 . 110.0 no
H161 . C16 . H162 . 109.5 no
N6 . C16 . H163 . 108.9 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 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 . 1.688(3) yes
Ti1 . N2 . 2.214(3) yes
Ti1 . N3 . 2.208(3) yes
Ti1 . Cl1 . 2.3577(10) yes
Ti1 . Cl2 . 2.3483(10) yes
Ti2 . N4 . 1.691(3) yes
Ti2 . N5 . 2.206(3) yes
Ti2 . N6 . 2.221(3) yes
Ti2 . Cl3 . 2.3464(10) yes
Ti2 . Cl4 . 2.3528(11) yes
N1 . O1 . 1.368(3) yes
N2 . C5 . 1.478(4) yes
N2 . C6 . 1.471(4) yes
N2 . H1 . 0.81(4) no
N3 . C7 . 1.477(4) yes
N3 . C8 . 1.471(4) yes
N3 . H2 . 0.87(4) no
N4 . O2 . 1.364(3) yes
N5 . C13 . 1.474(4) yes
N5 . C14 . 1.474(4) yes
N5 . H3 . 0.81(4) no
N6 . C15 . 1.478(5) yes
N6 . C16 . 1.473(5) yes
N6 . H4 . 0.82(4) no
O1 . C1 . 1.489(4) yes
O2 . C9 . 1.481(4) yes
C1 . C2 . 1.506(5) yes
C1 . C3 . 1.507(5) yes
C1 . C4 . 1.526(5) 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 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C7 . H73 . 0.950 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . C10 . 1.524(5) yes
C9 . C11 . 1.507(5) yes
C9 . C12 . 1.509(5) yes
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 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
