#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053033.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_7053033
loop_
_publ_author_name
'Saha, Tanmoy Kumar'
'Mandal, Mrinmay'
'Chakraborty, Debashis'
'Ramkumar, Venkatachalam'
_publ_section_title
;
 Imino phenoxide complexes of group 4 metals: synthesis, structural
 characterization and polymerization studies
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              949
_journal_paper_doi               10.1039/c3nj40916c
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C44 H54 Br4 N2 O4 Ti, 2(C2 H3 N)'
_chemical_formula_sum            'C48 H60 Br4 N4 O4 Ti'
_chemical_formula_weight         1124.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.306(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4152(13)
_cell_length_b                   13.1350(6)
_cell_length_c                   18.3821(10)
_cell_measurement_reflns_used    7461
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.41
_cell_volume                     5284.5(5)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.764
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22480
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.4991
_exptl_absorpt_correction_T_min  0.3978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0682P)²+14.8413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                3482
_reflns_number_total             4878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj40916c.txt
_cod_data_source_block           Ti
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7053033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br 1.10652(2) 0.30619(5) 0.39066(4) 0.0702(2) Uani 1 1 d .
Br2 Br 0.90598(2) 0.43872(4) 0.43883(4) 0.0600(2) Uani 1 1 d .
C1 C 0.99909(17) 0.1874(3) 0.3475(2) 0.0286(9) Uani 1 1 d .
C2 C 1.02733(19) 0.2807(3) 0.3799(3) 0.0376(10) Uani 1 1 d .
C3 C 1.0001(2) 0.3557(4) 0.4057(3) 0.0425(11) Uani 1 1 d .
H3 H 1.0207 0.4179 0.4273 0.051 Uiso 1 1 calc R
C4 C 0.9419(2) 0.3384(4) 0.3995(3) 0.0407(11) Uani 1 1 d .
C5 C 0.91131(18) 0.2499(3) 0.3662(2) 0.0349(10) Uani 1 1 d .
H5 H 0.8715 0.2391 0.3620 0.042 Uiso 1 1 calc R
C6 C 0.93861(18) 0.1755(3) 0.3384(2) 0.0282(9) Uani 1 1 d .
C7 C 0.90167(17) 0.0877(3) 0.2999(2) 0.0279(9) Uani 1 1 d .
H7 H 0.8642 0.0827 0.3037 0.034 Uiso 1 1 calc R
C8 C 0.86099(17) -0.0538(3) 0.2204(2) 0.0281(9) Uani 1 1 d .
C9 C 0.86220(18) -0.1495(3) 0.2544(2) 0.0350(10) Uani 1 1 d .
C10 C 0.8123(2) -0.2138(4) 0.2141(3) 0.0460(12) Uani 1 1 d .
H10 H 0.8120 -0.2790 0.2363 0.055 Uiso 1 1 calc R
C11 C 0.7636(2) -0.1848(4) 0.1430(3) 0.0497(13) Uani 1 1 d .
H11 H 0.7305 -0.2303 0.1158 0.060 Uiso 1 1 calc R
C12 C 0.7630(2) -0.0897(4) 0.1112(3) 0.0439(12) Uani 1 1 d .
H12 H 0.7289 -0.0702 0.0624 0.053 Uiso 1 1 calc R
C13 C 0.81108(17) -0.0211(3) 0.1488(2) 0.0333(10) Uani 1 1 d .
C14 C 0.9130(2) -0.1833(4) 0.3341(3) 0.0430(11) Uani 1 1 d .
H14 H 0.9458 -0.1305 0.3513 0.052 Uiso 1 1 calc R
C15 C 0.8906(3) -0.1891(5) 0.3994(3) 0.0726(18) Uani 1 1 d .
H15A H 0.8772 -0.1215 0.4074 0.109 Uiso 1 1 calc R
H15B H 0.9239 -0.2126 0.4504 0.109 Uiso 1 1 calc R
H15C H 0.8563 -0.2369 0.3823 0.109 Uiso 1 1 calc R
C16 C 0.9409(3) -0.2841(5) 0.3258(4) 0.0744(18) Uani 1 1 d .
H16A H 0.9094 -0.3370 0.3071 0.112 Uiso 1 1 calc R
H16B H 0.9738 -0.3036 0.3786 0.112 Uiso 1 1 calc R
H16C H 0.9576 -0.2763 0.2865 0.112 Uiso 1 1 calc R
C17 C 0.8064(2) 0.0824(4) 0.1128(3) 0.0391(10) Uani 1 1 d .
H17 H 0.8484 0.1124 0.1359 0.047 Uiso 1 1 calc R
C18 C 0.7665(3) 0.1516(4) 0.1360(3) 0.0586(14) Uani 1 1 d .
H18A H 0.7248 0.1248 0.1127 0.088 Uiso 1 1 calc R
H18B H 0.7662 0.2203 0.1150 0.088 Uiso 1 1 calc R
H18C H 0.7830 0.1543 0.1952 0.088 Uiso 1 1 calc R
C19 C 0.7808(2) 0.0825(4) 0.0201(3) 0.0537(13) Uani 1 1 d .
H19A H 0.8014 0.0299 0.0034 0.080 Uiso 1 1 calc R
H19B H 0.7877 0.1493 0.0018 0.080 Uiso 1 1 calc R
H19C H 0.7368 0.0682 -0.0043 0.080 Uiso 1 1 calc R
C20 C 0.91688(19) -0.0913(4) 0.0859(2) 0.0393(11) Uani 1 1 d .
H20 H 0.8849 -0.0397 0.0794 0.047 Uiso 1 1 calc R
C21 C 0.8871(2) -0.1941(5) 0.0671(3) 0.0591(15) Uani 1 1 d .
H21A H 0.9171 -0.2454 0.0697 0.089 Uiso 1 1 calc R
H21B H 0.8530 -0.1934 0.0126 0.089 Uiso 1 1 calc R
H21C H 0.8719 -0.2106 0.1069 0.089 Uiso 1 1 calc R
C22 C 0.9447(2) -0.0624(4) 0.0296(3) 0.0480(12) Uani 1 1 d .
H22A H 0.9683 0.0006 0.0490 0.072 Uiso 1 1 calc R
H22B H 0.9121 -0.0519 -0.0253 0.072 Uiso 1 1 calc R
H22C H 0.9718 -0.1171 0.0289 0.072 Uiso 1 1 calc R
C23 C 0.7484(3) 1.0113(4) 0.3200(3) 0.0483(12) Uani 1 1 d .
C24 C 0.7043(4) 0.9320(6) 0.2851(4) 0.099(3) Uani 1 1 d .
H24A H 0.6632 0.9598 0.2683 0.148 Uiso 1 1 calc R
H24B H 0.7120 0.8781 0.3253 0.148 Uiso 1 1 calc R
H24C H 0.7075 0.9039 0.2377 0.148 Uiso 1 1 calc R
N1 N 0.91257(13) 0.0154(3) 0.26104(18) 0.0250(7) Uani 1 1 d .
N2 N 0.7838(2) 1.0737(4) 0.3479(3) 0.0616(12) Uani 1 1 d .
O1 O 1.02687(12) 0.1154(2) 0.32866(16) 0.0329(6) Uani 1 1 d .
O3 O 0.96259(12) -0.0885(2) 0.16837(15) 0.0300(6) Uani 1 1 d .
Ti1 Ti 1.0000 -0.00059(8) 0.2500 0.0251(2) Uani 1 2 d S
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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
O1 C1 C2 122.3(4) . .
O1 C1 C6 121.8(4) . .
C2 C1 C6 115.9(4) . .
C3 C2 C1 123.1(4) . .
C3 C2 Br1 117.7(3) . .
C1 C2 Br1 119.2(3) . .
C2 C3 C4 118.9(4) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 120.6(4) . .
C5 C4 Br2 120.5(3) . .
C3 C4 Br2 118.9(3) . .
C4 C5 C6 120.1(4) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C1 121.2(4) . .
C5 C6 C7 116.3(3) . .
C1 C6 C7 122.5(4) . .
N1 C7 C6 128.7(3) . .
N1 C7 H7 115.6 . .
C6 C7 H7 115.6 . .
C9 C8 C13 122.0(4) . .
C9 C8 N1 119.2(3) . .
C13 C8 N1 118.7(4) . .
C10 C9 C8 117.8(4) . .
C10 C9 C14 119.1(4) . .
C8 C9 C14 123.0(4) . .
C11 C10 C9 121.4(5) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 119.8(4) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C13 121.9(4) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C12 C13 C8 117.0(4) . .
C12 C13 C17 119.1(4) . .
C8 C13 C17 123.8(4) . .
C9 C14 C15 110.6(4) . .
C9 C14 C16 111.7(4) . .
C15 C14 C16 111.5(5) . .
C9 C14 H14 107.6 . .
C15 C14 H14 107.6 . .
C16 C14 H14 107.6 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 C18 110.6(4) . .
C13 C17 C19 114.0(4) . .
C18 C17 C19 108.3(4) . .
C13 C17 H17 107.9 . .
C18 C17 H17 107.9 . .
C19 C17 H17 107.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O3 C20 C21 109.8(4) . .
O3 C20 C22 110.0(3) . .
C21 C20 C22 112.8(4) . .
O3 C20 H20 108.1 . .
C21 C20 H20 108.1 . .
C22 C20 H20 108.1 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N2 C23 C24 179.5(6) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 N1 C8 113.6(3) . .
C7 N1 Ti1 124.0(3) . .
C8 N1 Ti1 122.4(2) . .
C1 O1 Ti1 134.9(3) . .
C20 O3 Ti1 140.7(3) . .
O3 Ti1 O3 99.66(18) . 2_755
O3 Ti1 O1 168.32(12) . .
O3 Ti1 O1 90.18(12) 2_755 .
O3 Ti1 O1 90.18(12) . 2_755
O3 Ti1 O1 168.32(12) 2_755 2_755
O1 Ti1 O1 80.81(17) . 2_755
O3 Ti1 N1 89.06(11) . .
O3 Ti1 N1 97.87(11) 2_755 .
O1 Ti1 N1 83.33(11) . .
O1 Ti1 N1 88.50(11) 2_755 .
O3 Ti1 N1 97.87(11) . 2_755
O3 Ti1 N1 89.06(11) 2_755 2_755
O1 Ti1 N1 88.50(11) . 2_755
O1 Ti1 N1 83.33(11) 2_755 2_755
N1 Ti1 N1 169.28(18) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C2 1.884(4) .
Br2 C4 1.894(4) .
C1 O1 1.298(5) .
C1 C2 1.403(6) .
C1 C6 1.420(5) .
C2 C3 1.385(6) .
C3 C4 1.392(6) .
C3 H3 0.9500 .
C4 C5 1.370(6) .
C5 C6 1.401(6) .
C5 H5 0.9500 .
C6 C7 1.441(6) .
C7 N1 1.285(5) .
C7 H7 0.9500 .
C8 C9 1.398(6) .
C8 C13 1.408(6) .
C8 N1 1.461(5) .
C9 C10 1.395(6) .
C9 C14 1.507(6) .
C10 C11 1.375(7) .
C10 H10 0.9500 .
C11 C12 1.376(7) .
C11 H11 0.9500 .
C12 C13 1.397(6) .
C12 H12 0.9500 .
C13 C17 1.493(6) .
C14 C15 1.525(7) .
C14 C16 1.527(8) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.525(7) .
C17 C19 1.534(6) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 O3 1.431(5) .
C20 C21 1.498(7) .
C20 C22 1.516(6) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 N2 1.135(7) .
C23 C24 1.428(9) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
N1 Ti1 2.242(3) .
O1 Ti1 2.000(3) .
O3 Ti1 1.790(3) .
Ti1 O3 1.790(3) 2_755
Ti1 O1 2.000(3) 2_755
Ti1 N1 2.242(3) 2_755
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
O1 C1 C2 C3 -175.3(4) .
C6 C1 C2 C3 3.1(6) .
O1 C1 C2 Br1 3.9(6) .
C6 C1 C2 Br1 -177.7(3) .
C1 C2 C3 C4 0.0(7) .
Br1 C2 C3 C4 -179.2(3) .
C2 C3 C4 C5 -1.9(7) .
C2 C3 C4 Br2 177.5(3) .
C3 C4 C5 C6 0.4(7) .
Br2 C4 C5 C6 -179.0(3) .
C4 C5 C6 C1 3.0(6) .
C4 C5 C6 C7 -176.3(4) .
O1 C1 C6 C5 173.8(4) .
C2 C1 C6 C5 -4.6(6) .
O1 C1 C6 C7 -6.9(6) .
C2 C1 C6 C7 174.7(4) .
C5 C6 C7 N1 170.9(4) .
C1 C6 C7 N1 -8.4(6) .
C13 C8 C9 C10 1.1(6) .
N1 C8 C9 C10 -179.9(4) .
C13 C8 C9 C14 -175.5(4) .
N1 C8 C9 C14 3.5(6) .
C8 C9 C10 C11 0.5(7) .
C14 C9 C10 C11 177.2(4) .
C9 C10 C11 C12 -1.4(7) .
C10 C11 C12 C13 0.7(7) .
C11 C12 C13 C8 0.8(6) .
C11 C12 C13 C17 -177.6(4) .
C9 C8 C13 C12 -1.7(6) .
N1 C8 C13 C12 179.3(3) .
C9 C8 C13 C17 176.7(4) .
N1 C8 C13 C17 -2.3(5) .
C10 C9 C14 C15 -67.2(6) .
C8 C9 C14 C15 109.3(5) .
C10 C9 C14 C16 57.7(5) .
C8 C9 C14 C16 -125.8(5) .
C12 C13 C17 C18 79.5(5) .
C8 C13 C17 C18 -98.8(5) .
C12 C13 C17 C19 -42.8(5) .
C8 C13 C17 C19 138.9(4) .
C6 C7 N1 C8 -172.0(4) .
C6 C7 N1 Ti1 4.9(6) .
C9 C8 N1 C7 -103.8(4) .
C13 C8 N1 C7 75.2(4) .
C9 C8 N1 Ti1 79.2(4) .
C13 C8 N1 Ti1 -101.7(4) .
C2 C1 O1 Ti1 -153.8(3) .
C6 C1 O1 Ti1 27.9(6) .
C21 C20 O3 Ti1 -152.2(3) .
C22 C20 O3 Ti1 83.1(5) .
C20 O3 Ti1 O3 167.9(4) 2_755
C20 O3 Ti1 O1 20.9(8) .
C20 O3 Ti1 O1 -18.4(4) 2_755
C20 O3 Ti1 N1 70.1(4) .
C20 O3 Ti1 N1 -101.7(4) 2_755
C1 O1 Ti1 O3 25.4(8) .
C1 O1 Ti1 O3 -122.2(4) 2_755
C1 O1 Ti1 O1 65.3(3) 2_755
C1 O1 Ti1 N1 -24.3(4) .
C1 O1 Ti1 N1 148.8(4) 2_755
C7 N1 Ti1 O3 -164.1(3) .
C8 N1 Ti1 O3 12.5(3) .
C7 N1 Ti1 O3 96.2(3) 2_755
C8 N1 Ti1 O3 -87.1(3) 2_755
C7 N1 Ti1 O1 7.0(3) .
C8 N1 Ti1 O1 -176.4(3) .
C7 N1 Ti1 O1 -73.9(3) 2_755
C8 N1 Ti1 O1 102.7(3) 2_755
C7 N1 Ti1 N1 -33.6(3) 2_755
C8 N1 Ti1 N1 143.0(3) 2_755
