#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/75/2237594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237594
loop_
_publ_author_name
'Chung, Yongseog'
'Kim, Youngjo'
_publ_section_title
;
 Bis{2,2'-[methylazanediylbis(methylene)]bis(4,6-dimethylphenolato)-κ³O,N,O'}titanium(IV)
 toluene sesquisolvate
;
_journal_coeditor_code           BR2221
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m222
_journal_paper_doi               10.1107/S1600536813007022
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ti (C19 H23 N O2)2], 1.5C7 H8'
_chemical_formula_moiety         'C38 H46 N2 O4 Ti, 1.5(C7 H8)'
_chemical_formula_sum            'C48.5 H58 N2 O4 Ti'
_chemical_formula_weight         780.34
_chemical_name_systematic
'Bis{2,2'-[methylazanediylbis(methylene)]bis(4,6-dimethylphenolato)-κ³O,N,O'}titanium(IV) toluene sesquisolvate'
_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                102.02(3)
_cell_angle_beta                 112.07(3)
_cell_angle_gamma                93.04(3)
_cell_formula_units_Z            2
_cell_length_a                   12.053(2)
_cell_length_b                   13.374(3)
_cell_length_c                   14.511(3)
_cell_measurement_reflns_used    7019
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1.56
_cell_volume                     2097.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12545
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             833
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7019
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0838P)²+8.6517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                5111
_reflns_number_total             7019
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2221.cif
_cod_data_source_block           I
_cod_original_cell_volume        2097.8(7)
_cod_original_formula_sum        'C48.5 H58 N2 O4 Ti1'
_cod_database_code               2237594
_cod_database_fobs_code          2237594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti1 0.94677(8) 0.78673(6) 0.72763(7) 0.0252(2) Uani d . 1 1 A 4
N N1 1.0610(3) 0.9160(3) 0.7095(3) 0.0258(9) Uani d . 1 1 A 4
N N2 0.8283(4) 0.6581(3) 0.7396(3) 0.0275(9) Uani d . 1 1 A 4
O O1 0.8214(3) 0.8631(3) 0.6767(3) 0.0317(8) Uani d . 1 1 A 4
O O2 1.0927(3) 0.7329(3) 0.7771(3) 0.0359(9) Uani d . 1 1 A 4
O O3 0.9085(3) 0.6993(3) 0.5968(3) 0.0375(9) Uani d . 1 1 A 4
O O4 0.9677(3) 0.8483(2) 0.8632(2) 0.0312(8) Uani d . 1 1 A 4
C C1 0.7967(4) 0.9475(4) 0.6414(3) 0.0271(10) Uani d . 1 1 A 4
C C2 0.6873(4) 0.9851(4) 0.6311(4) 0.0311(11) Uani d . 1 1 A 4
C C3 0.5956(5) 0.9261(5) 0.6540(5) 0.0438(14) Uani d . 1 1 A 4
H H3A 0.5254 0.9604 0.6418 0.066 Uiso calc R 1 1 A 4
H H3B 0.6298 0.9228 0.7244 0.066 Uiso calc R 1 1 A 4
H H3C 0.5731 0.8574 0.6103 0.066 Uiso calc R 1 1 A 4
C C4 0.6664(5) 1.0739(4) 0.5947(4) 0.0344(12) Uani d . 1 1 A 4
H H4 0.5937 1.0989 0.5866 0.041 Uiso calc R 1 1 A 4
C C5 0.7496(5) 1.1268(4) 0.5699(4) 0.0313(11) Uani d . 1 1 A 4
C C6 0.7247(5) 1.2233(4) 0.5318(5) 0.0443(14) Uani d . 1 1 A 4
H H6A 0.7896 1.2784 0.5744 0.066 Uiso calc R 1 1 A 4
H H6B 0.6502 1.2426 0.5345 0.066 Uiso calc R 1 1 A 4
H H6C 0.7185 1.2105 0.4623 0.066 Uiso calc R 1 1 A 4
C C7 0.8569(4) 1.0866(4) 0.5807(4) 0.0290(11) Uani d . 1 1 A 4
H H7 0.9141 1.1205 0.5648 0.035 Uiso calc R 1 1 A 4
C C8 0.8808(4) 0.9972(4) 0.6145(3) 0.0259(10) Uani d . 1 1 A 4
C C9 0.9900(4) 0.9480(4) 0.6142(4) 0.0297(11) Uani d . 1 1 A 4
H H9A 0.9637 0.8875 0.5568 0.036 Uiso calc R 1 1 A 4
H H9B 1.0432 0.9963 0.6025 0.036 Uiso calc R 1 1 A 4
C C10 1.1006(4) 1.0068(4) 0.7986(4) 0.0296(11) Uani d . 1 1 A 4
H H10A 1.1450 1.0608 0.7865 0.044 Uiso calc R 1 1 A 4
H H10B 1.1514 0.9875 0.8592 0.044 Uiso calc R 1 1 A 4
H H10C 1.0310 1.0310 0.8079 0.044 Uiso calc R 1 1 A 4
C C11 1.1688(4) 0.8766(4) 0.6956(4) 0.0297(11) Uani d . 1 1 A 4
H H11A 1.2114 0.9296 0.6795 0.036 Uiso calc R 1 1 A 4
H H11B 1.1411 0.8170 0.6373 0.036 Uiso calc R 1 1 A 4
C C12 1.2561(4) 0.8462(4) 0.7872(4) 0.0294(11) Uani d . 1 1 A 4
C C13 1.3776(5) 0.8833(4) 0.8314(4) 0.0378(13) Uani d . 1 1 A 4
H H13 1.4072 0.9326 0.8064 0.045 Uiso calc R 1 1 A 4
C C14 1.4576(5) 0.8495(4) 0.9121(4) 0.0394(13) Uani d . 1 1 A 4
C C15 1.5912(5) 0.8890(5) 0.9577(5) 0.0574(18) Uani d . 1 1 A 4
H H15A 1.6294 0.8687 1.0207 0.086 Uiso calc R 1 1 A 4
H H15B 1.6030 0.9630 0.9711 0.086 Uiso calc R 1 1 A 4
H H15C 1.6261 0.8605 0.9103 0.086 Uiso calc R 1 1 A 4
C C16 1.4098(5) 0.7746(4) 0.9461(4) 0.0400(13) Uani d . 1 1 A 4
H H16 1.4620 0.7512 1.0004 0.048 Uiso calc R 1 1 A 4
C C17 1.2885(5) 0.7331(4) 0.9035(4) 0.0369(13) Uani d . 1 1 A 4
C C18 1.2388(6) 0.6491(5) 0.9379(5) 0.0499(16) Uani d . 1 1 A 4
H H18A 1.3043 0.6242 0.9852 0.075 Uiso calc R 1 1 A 4
H H18B 1.1929 0.5933 0.8794 0.075 Uiso calc R 1 1 A 4
H H18C 1.1873 0.6760 0.9710 0.075 Uiso calc R 1 1 A 4
C C19 1.2112(5) 0.7705(4) 0.8222(4) 0.0310(11) Uani d . 1 1 A 4
C C20 0.8330(5) 0.6163(4) 0.5304(4) 0.0301(11) Uani d . 1 1 A 4
C C21 0.8512(5) 0.5705(4) 0.4415(4) 0.0354(12) Uani d . 1 1 A 4
C C22 0.9541(6) 0.6143(5) 0.4224(4) 0.0448(14) Uani d . 1 1 A 4
H H22A 0.9527 0.5749 0.3585 0.067 Uiso calc R 1 1 A 4
H H22B 1.0288 0.6115 0.4771 0.067 Uiso calc R 1 1 A 4
H H22C 0.9472 0.6848 0.4193 0.067 Uiso calc R 1 1 A 4
C C23 0.7690(5) 0.4852(4) 0.3731(4) 0.0357(12) Uani d . 1 1 A 4
H H23 0.7794 0.4550 0.3137 0.043 Uiso calc R 1 1 A 4
C C24 0.6713(5) 0.4426(4) 0.3895(4) 0.0348(12) Uani d . 1 1 A 4
C C25 0.5840(5) 0.3506(4) 0.3124(4) 0.0454(14) Uani d . 1 1 A 4
H H25A 0.5438 0.3162 0.3456 0.068 Uiso calc R 1 1 A 4
H H25B 0.6275 0.3037 0.2845 0.068 Uiso calc R 1 1 A 4
H H25C 0.5251 0.3735 0.2581 0.068 Uiso calc R 1 1 A 4
C C26 0.6599(5) 0.4878(4) 0.4799(4) 0.0337(12) Uani d . 1 1 A 4
H H26 0.5985 0.4592 0.4948 0.040 Uiso calc R 1 1 A 4
C C27 0.7373(5) 0.5742(4) 0.5487(4) 0.0299(11) Uani d . 1 1 A 4
C C28 0.7169(5) 0.6265(4) 0.6435(4) 0.0314(11) Uani d . 1 1 A 4
H H28A 0.6792 0.6874 0.6309 0.038 Uiso calc R 1 1 A 4
H H28B 0.6607 0.5798 0.6536 0.038 Uiso calc R 1 1 A 4
C C29 0.8925(5) 0.5682(4) 0.7575(4) 0.0352(12) Uani d . 1 1 A 4
H H29A 0.8380 0.5128 0.7570 0.053 Uiso calc R 1 1 A 4
H H29B 0.9598 0.5875 0.8229 0.053 Uiso calc R 1 1 A 4
H H29C 0.9212 0.5459 0.7043 0.053 Uiso calc R 1 1 A 4
C C30 0.7875(4) 0.6935(4) 0.8250(4) 0.0306(11) Uani d . 1 1 A 4
H H30A 0.7419 0.7503 0.8116 0.037 Uiso calc R 1 1 A 4
H H30B 0.7334 0.6375 0.8253 0.037 Uiso calc R 1 1 A 4
C C31 0.8885(4) 0.7281(4) 0.9288(4) 0.0293(11) Uani d . 1 1 A 4
C C32 0.8961(5) 0.6846(4) 1.0083(4) 0.0348(12) Uani d . 1 1 A 4
H H32 0.8392 0.6288 0.9972 0.042 Uiso calc R 1 1 A 4
C C33 0.9879(5) 0.7228(4) 1.1055(4) 0.0361(12) Uani d . 1 1 A 4
C C34 0.9934(6) 0.6776(5) 1.1945(4) 0.0502(15) Uani d . 1 1 A 4
H H34A 1.0762 0.6741 1.2355 0.075 Uiso calc R 1 1 A 4
H H34B 0.9480 0.6094 1.1685 0.075 Uiso calc R 1 1 A 4
H H34C 0.9596 0.7207 1.2357 0.075 Uiso calc R 1 1 A 4
C C35 1.0725(5) 0.8038(4) 1.1196(4) 0.0320(11) Uani d . 1 1 A 4
H H35 1.1335 0.8296 1.1846 0.038 Uiso calc R 1 1 A 4
C C36 1.0708(5) 0.8492(4) 1.0406(4) 0.0295(11) Uani d . 1 1 A 4
C C37 1.1644(5) 0.9370(4) 1.0572(4) 0.0414(13) Uani d . 1 1 A 4
H H37A 1.2115 0.9147 1.0182 0.062 Uiso calc R 1 1 A 4
H H37B 1.2164 0.9589 1.1287 0.062 Uiso calc R 1 1 A 4
H H37C 1.1251 0.9935 1.0352 0.062 Uiso calc R 1 1 A 4
C C38 0.9765(5) 0.8091(4) 0.9438(4) 0.0284(11) Uani d . 1 1 A 4
C C41 0.3393(13) 0.6314(13) 0.2349(12) 0.060(4) Uani d P 0.628(18) 1 B 1
H H41A 0.2724 0.6627 0.2425 0.090 Uiso calc PR 0.628(18) 1 B 1
H H41B 0.3573 0.5800 0.2737 0.090 Uiso calc PR 0.628(18) 1 B 1
H H41C 0.3186 0.5995 0.1638 0.090 Uiso calc PR 0.628(18) 1 B 1
C C42 0.4496(11) 0.7138(8) 0.2742(8) 0.038(3) Uani d P 0.628(18) 1 B 1
C C43 0.558(4) 0.712(3) 0.363(3) 0.056(10) Uani d P 0.628(18) 1 B 1
H H43 0.5629 0.6581 0.3953 0.068 Uiso calc PR 0.628(18) 1 B 1
C C44 0.6493(12) 0.7890(9) 0.3965(11) 0.060(4) Uani d P 0.628(18) 1 B 1
H H44 0.7160 0.7917 0.4566 0.072 Uiso calc PR 0.628(18) 1 B 1
C C45 0.6473(16) 0.8630(10) 0.3456(13) 0.077(5) Uani d P 0.628(18) 1 B 1
H H45 0.7131 0.9151 0.3716 0.093 Uiso calc PR 0.628(18) 1 B 1
C C46 0.5523(19) 0.8639(13) 0.2574(14) 0.084(7) Uani d P 0.628(18) 1 B 1
H H46 0.5551 0.9119 0.2200 0.101 Uiso calc PR 0.628(18) 1 B 1
C C47 0.450(2) 0.7896(14) 0.2252(16) 0.044(5) Uani d P 0.628(18) 1 B 1
H H47 0.3811 0.7924 0.1690 0.052 Uiso calc PR 0.628(18) 1 B 1
C C51 0.720(3) 0.829(2) 0.362(2) 0.075(7) Uani d P 0.372(18) 1 B 2
H H51A 0.7702 0.7923 0.4075 0.113 Uiso calc PR 0.372(18) 1 B 2
H H51B 0.7252 0.8991 0.3985 0.113 Uiso calc PR 0.372(18) 1 B 2
H H51C 0.7463 0.8294 0.3070 0.113 Uiso calc PR 0.372(18) 1 B 2
C C52 0.5938(17) 0.7787(14) 0.3187(14) 0.047(6) Uani d P 0.372(18) 1 B 2
C C53 0.510(3) 0.813(3) 0.238(3) 0.049(10) Uani d P 0.372(18) 1 B 2
H H53 0.5337 0.8691 0.2167 0.058 Uiso calc PR 0.372(18) 1 B 2
C C54 0.395(3) 0.764(3) 0.192(2) 0.052(9) Uani d P 0.372(18) 1 B 2
H H54 0.3406 0.7830 0.1354 0.062 Uiso calc PR 0.372(18) 1 B 2
C C55 0.356(3) 0.6849(19) 0.226(2) 0.056(6) Uani d P 0.372(18) 1 B 2
H H55 0.2762 0.6531 0.1945 0.067 Uiso calc PR 0.372(18) 1 B 2
C C56 0.437(2) 0.6543(19) 0.3067(18) 0.064(7) Uani d P 0.372(18) 1 B 2
H H56 0.4144 0.6004 0.3305 0.076 Uiso calc PR 0.372(18) 1 B 2
C C57 0.547(5) 0.704(4) 0.349(4) 0.035(12) Uani d PU 0.372(18) 1 B 2
H H57 0.5999 0.6863 0.4069 0.042 Uiso calc PR 0.372(18) 1 B 2
C C61 0.6733(13) 0.6495(13) 0.1397(12) 0.071(4) Uani d P 0.50 1 . .
H H61A 0.6362 0.6937 0.1773 0.106 Uiso calc PR 0.50 1 . .
H H61B 0.7118 0.6897 0.1095 0.106 Uiso calc PR 0.50 1 . .
H H61C 0.7325 0.6180 0.1855 0.106 Uiso calc PR 0.50 1 . .
C C62 0.5915(9) 0.5786(8) 0.0683(8) 0.092(3) Uani d . 1 1 . .
C C63 0.5316(11) 0.5130(9) 0.1048(8) 0.095(3) Uani d . 1 1 . .
H H63 0.5534 0.5217 0.1749 0.114 Uiso calc R 1 1 . .
C C64 0.4435(9) 0.4383(8) 0.0378(7) 0.083(3) Uani d . 1 1 . .
H H64 0.4039 0.3958 0.0626 0.099 Uiso calc R 1 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Ti1 O2 . . 168.10(15)
O1 Ti1 O4 . . 90.78(15)
O2 Ti1 O4 . . 90.01(16)
O1 Ti1 O3 . . 92.34(17)
O2 Ti1 O3 . . 89.53(17)
O4 Ti1 O3 . . 167.03(15)
O1 Ti1 N2 . . 95.28(15)
O2 Ti1 N2 . . 96.62(15)
O4 Ti1 N2 . . 85.06(15)
O3 Ti1 N2 . . 82.12(15)
O1 Ti1 N1 . . 83.29(14)
O2 Ti1 N1 . . 84.82(15)
O4 Ti1 N1 . . 96.52(15)
O3 Ti1 N1 . . 96.34(15)
N2 Ti1 N1 . . 177.87(15)
C10 N1 C9 . . 109.4(4)
C10 N1 C11 . . 109.9(4)
C9 N1 C11 . . 106.6(3)
C10 N1 Ti1 . . 112.1(3)
C9 N1 Ti1 . . 109.4(3)
C11 N1 Ti1 . . 109.4(3)
C29 N2 C28 . . 110.0(4)
C29 N2 C30 . . 108.6(4)
C28 N2 C30 . . 106.5(4)
C29 N2 Ti1 . . 111.4(3)
C28 N2 Ti1 . . 109.1(3)
C30 N2 Ti1 . . 111.1(3)
C1 O1 Ti1 . . 142.9(3)
C19 O2 Ti1 . . 136.5(3)
C20 O3 Ti1 . . 141.8(3)
C38 O4 Ti1 . . 132.7(3)
O1 C1 C8 . . 119.2(4)
O1 C1 C2 . . 120.2(4)
C8 C1 C2 . . 120.6(4)
C4 C2 C1 . . 117.9(5)
C4 C2 C3 . . 122.8(5)
C1 C2 C3 . . 119.3(5)
C5 C4 C2 . . 123.0(5)
C5 C4 H4 . . 118.5
C2 C4 H4 . . 118.5
C4 C5 C7 . . 117.4(4)
C4 C5 C6 . . 121.6(5)
C7 C5 C6 . . 121.0(5)
C8 C7 C5 . . 121.8(5)
C8 C7 H7 . . 119.1
C5 C7 H7 . . 119.1
C7 C8 C1 . . 119.3(4)
C7 C8 C9 . . 121.1(4)
C1 C8 C9 . . 119.3(4)
N1 C9 C8 . . 115.6(4)
N1 C9 H9A . . 108.4
C8 C9 H9A . . 108.4
N1 C9 H9B . . 108.4
C8 C9 H9B . . 108.4
H9A C9 H9B . . 107.4
N1 C11 C12 . . 114.4(4)
N1 C11 H11A . . 108.7
C12 C11 H11A . . 108.7
N1 C11 H11B . . 108.7
C12 C11 H11B . . 108.7
H11A C11 H11B . . 107.6
C13 C12 C19 . . 119.5(5)
C13 C12 C11 . . 123.1(5)
C19 C12 C11 . . 117.1(4)
C12 C13 C14 . . 122.0(5)
C12 C13 H13 . . 119.0
C14 C13 H13 . . 119.0
C13 C14 C16 . . 117.1(5)
C13 C14 C15 . . 121.2(6)
C16 C14 C15 . . 121.7(5)
C17 C16 C14 . . 123.5(5)
C17 C16 H16 . . 118.3
C14 C16 H16 . . 118.3
C16 C17 C19 . . 117.2(5)
C16 C17 C18 . . 123.0(5)
C19 C17 C18 . . 119.8(5)
O2 C19 C12 . . 119.2(4)
O2 C19 C17 . . 120.1(5)
C12 C19 C17 . . 120.7(5)
O3 C20 C27 . . 120.6(4)
O3 C20 C21 . . 119.5(5)
C27 C20 C21 . . 120.0(5)
C23 C21 C20 . . 117.7(5)
C23 C21 C22 . . 122.2(5)
C20 C21 C22 . . 120.1(5)
C21 C23 C24 . . 123.2(5)
C21 C23 H23 . . 118.4
C24 C23 H23 . . 118.4
C26 C24 C23 . . 117.0(5)
C26 C24 C25 . . 121.9(5)
C23 C24 C25 . . 121.1(5)
C27 C26 C24 . . 121.8(5)
C27 C26 H26 . . 119.1
C24 C26 H26 . . 119.1
C26 C27 C20 . . 120.3(5)
C26 C27 C28 . . 120.5(5)
C20 C27 C28 . . 119.2(4)
N2 C28 C27 . . 114.9(4)
N2 C28 H28A . . 108.6
C27 C28 H28A . . 108.6
N2 C28 H28B . . 108.6
C27 C28 H28B . . 108.6
H28A C28 H28B . . 107.5
C31 C30 N2 . . 114.1(4)
C31 C30 H30A . . 108.7
N2 C30 H30A . . 108.7
C31 C30 H30B . . 108.7
N2 C30 H30B . . 108.7
H30A C30 H30B . . 107.6
C32 C31 C38 . . 119.9(5)
C32 C31 C30 . . 122.7(5)
C38 C31 C30 . . 117.4(4)
C31 C32 C33 . . 120.9(5)
C31 C32 H32 . . 119.5
C33 C32 H32 . . 119.5
C35 C33 C32 . . 118.5(5)
C35 C33 C34 . . 120.5(5)
C32 C33 C34 . . 121.0(5)
C33 C35 C36 . . 122.9(5)
C33 C35 H35 . . 118.6
C36 C35 H35 . . 118.6
C35 C36 C38 . . 117.0(5)
C35 C36 C37 . . 122.2(5)
C38 C36 C37 . . 120.8(4)
O4 C38 C31 . . 118.3(4)
O4 C38 C36 . . 121.1(4)
C31 C38 C36 . . 120.7(4)
C47 C42 C43 . . 118.3(19)
C47 C42 C41 . . 120.4(15)
C43 C42 C41 . . 121.2(19)
C44 C43 C42 . . 118(3)
C44 C43 H43 . . 120.8
C42 C43 H43 . . 120.8
C43 C44 C45 . . 121.7(19)
C43 C44 H44 . . 119.2
C45 C44 H44 . . 119.2
C44 C45 C46 . . 122.3(15)
C44 C45 H45 . . 118.9
C46 C45 H45 . . 118.9
C45 C46 C47 . . 117.4(17)
C45 C46 H46 . . 121.3
C47 C46 H46 . . 121.3
C42 C47 C46 . . 121.5(18)
C42 C47 H47 . . 119.2
C46 C47 H47 . . 119.2
C52 C51 H51A . . 109.5
C52 C51 H51B . . 109.5
H51A C51 H51B . . 109.5
C52 C51 H51C . . 109.5
H51A C51 H51C . . 109.5
H51B C51 H51C . . 109.5
C57 C52 C53 . . 116(3)
C57 C52 C51 . . 127(3)
C53 C52 C51 . . 117(2)
C54 C53 C52 . . 118(3)
C54 C53 H53 . . 120.8
C52 C53 H53 . . 120.8
C53 C54 C55 . . 122(3)
C53 C54 H54 . . 119.1
C55 C54 H54 . . 119.1
C56 C55 C54 . . 119(3)
C56 C55 H55 . . 120.3
C54 C55 H55 . . 120.3
C57 C56 C55 . . 117(4)
C57 C56 H56 . . 121.5
C55 C56 H56 . . 121.5
C56 C57 C52 . . 128(5)
C56 C57 H57 . . 116.2
C52 C57 H57 . . 116.2
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
C61 C62 C64 . 2_665 127.7(14)
C61 C62 C63 . . 114.1(12)
C64 C62 C63 2_665 . 118.2(10)
C64 C63 C62 . . 119.4(9)
C64 C63 H63 . . 120.3
C62 C63 H63 . . 120.3
C63 C64 C62 . 2_665 122.4(10)
C63 C64 H64 . . 118.8
C62 C64 H64 2_665 . 118.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ti1 O1 . 1.873(3)
Ti1 O2 . 1.879(4)
Ti1 O4 . 1.882(3)
Ti1 O3 . 1.882(4)
Ti1 N2 . 2.254(4)
Ti1 N1 . 2.272(4)
N1 C10 . 1.482(6)
N1 C9 . 1.491(6)
N1 C11 . 1.494(6)
N2 C29 . 1.479(6)
N2 C28 . 1.488(6)
N2 C30 . 1.496(6)
O1 C1 . 1.337(6)
O2 C19 . 1.343(6)
O3 C20 . 1.334(6)
O4 C38 . 1.349(6)
C1 C8 . 1.398(7)
C1 C2 . 1.403(7)
C2 C4 . 1.394(7)
C2 C3 . 1.498(7)
C3 H3A . 0.9600
C3 H3B . 0.9600
C3 H3C . 0.9600
C4 C5 . 1.392(7)
C4 H4 . 0.9300
C5 C7 . 1.394(7)
C5 C6 . 1.509(7)
C6 H6A . 0.9600
C6 H6B . 0.9600
C6 H6C . 0.9600
C7 C8 . 1.389(7)
C7 H7 . 0.9300
C8 C9 . 1.504(6)
C9 H9A . 0.9700
C9 H9B . 0.9700
C10 H10A . 0.9600
C10 H10B . 0.9600
C10 H10C . 0.9600
C11 C12 . 1.502(7)
C11 H11A . 0.9700
C11 H11B . 0.9700
C12 C13 . 1.374(7)
C12 C19 . 1.393(7)
C13 C14 . 1.387(8)
C13 H13 . 0.9300
C14 C16 . 1.392(8)
C14 C15 . 1.508(8)
C15 H15A . 0.9600
C15 H15B . 0.9600
C15 H15C . 0.9600
C16 C17 . 1.385(8)
C16 H16 . 0.9300
C17 C19 . 1.407(7)
C17 C18 . 1.503(8)
C18 H18A . 0.9600
C18 H18B . 0.9600
C18 H18C . 0.9600
C20 C27 . 1.393(7)
C20 C21 . 1.409(7)
C21 C23 . 1.392(8)
C21 C22 . 1.485(8)
C22 H22A . 0.9600
C22 H22B . 0.9600
C22 H22C . 0.9600
C23 C24 . 1.401(8)
C23 H23 . 0.9300
C24 C26 . 1.386(7)
C24 C25 . 1.509(8)
C25 H25A . 0.9600
C25 H25B . 0.9600
C25 H25C . 0.9600
C26 C27 . 1.381(7)
C26 H26 . 0.9300
C27 C28 . 1.521(6)
C28 H28A . 0.9700
C28 H28B . 0.9700
C29 H29A . 0.9600
C29 H29B . 0.9600
C29 H29C . 0.9600
C30 C31 . 1.496(7)
C30 H30A . 0.9700
C30 H30B . 0.9700
C31 C32 . 1.372(7)
C31 C38 . 1.398(7)
C32 C33 . 1.394(7)
C32 H32 . 0.9300
C33 C35 . 1.375(8)
C33 C34 . 1.516(7)
C34 H34A . 0.9600
C34 H34B . 0.9600
C34 H34C . 0.9600
C35 C36 . 1.399(7)
C35 H35 . 0.9300
C36 C38 . 1.405(7)
C36 C37 . 1.499(7)
C37 H37A . 0.9600
C37 H37B . 0.9600
C37 H37C . 0.9600
C41 C42 . 1.523(18)
C41 H41A . 0.9600
C41 H41B . 0.9600
C41 H41C . 0.9600
C42 C47 . 1.35(2)
C42 C43 . 1.45(4)
C43 C44 . 1.34(4)
C43 H43 . 0.9300
C44 C45 . 1.35(2)
C44 H44 . 0.9300
C45 C46 . 1.36(2)
C45 H45 . 0.9300
C46 C47 . 1.40(2)
C46 H46 . 0.9300
C47 H47 . 0.9300
C51 C52 . 1.47(3)
C51 H51A . 0.9600
C51 H51B . 0.9600
C51 H51C . 0.9600
C52 C57 . 1.34(5)
C52 C53 . 1.41(3)
C53 C54 . 1.36(4)
C53 H53 . 0.9300
C54 C55 . 1.39(5)
C54 H54 . 0.9300
C55 C56 . 1.37(4)
C55 H55 . 0.9300
C56 C57 . 1.31(6)
C56 H56 . 0.9300
C57 H57 . 0.9300
C61 C62 . 1.292(17)
C61 H61A . 0.9600
C61 H61B . 0.9600
C61 H61C . 0.9600
C62 C64 2_665 1.399(12)
C62 C63 . 1.408(14)
C63 C64 . 1.334(13)
C63 H63 . 0.9300
C64 C62 2_665 1.399(12)
C64 H64 . 0.9300
