#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/10/2221007.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_2221007
loop_
_publ_author_name
'Fazaeli, Yousef'
'Najafi, Ezzatollah'
'Amini, Mostafa M.'
'Ng, Seik Weng'
_publ_section_title
Bis(5-chloroquinolin-8-olato-κ²N,O)bis(propan-2-olato-κO)titanium(IV)
_journal_coeditor_code           BT2867
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m271
_journal_paper_doi               10.1107/S1600536809004383
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ti (C9 H5 Cl N O)2 (C3 H7 O)2]'
_chemical_formula_moiety         'C24 H24 Cl2 N2 O4 Ti'
_chemical_formula_sum            'C24 H24 Cl2 N2 O4 Ti'
_chemical_formula_weight         523.25
_chemical_name_systematic
;
Bis(5-chloroquinolin-8-olato-κ²N,O)bis(propan-2-olato-
κO)titanium(IV)
;
_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                109.5550(10)
_cell_angle_beta                 105.0900(10)
_cell_angle_gamma                103.7850(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2170(2)
_cell_length_b                   12.1847(3)
_cell_length_c                   13.8113(3)
_cell_measurement_reflns_used    2883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.6
_cell_volume                     1174.89(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9665
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.7879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.5978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                4126
_reflns_number_total             5285
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2867.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221007
_cod_database_fobs_code          2221007
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_disorder_assembly
_atom_site_disorder_group
Ti Ti1 0.36699(5) 0.46368(4) 0.21132(3) 0.02005(11) Uani d . 1 A .
Cl Cl1 -0.42848(9) 0.06005(6) 0.18350(5) 0.03744(17) Uani d . 1 . .
Cl Cl2 0.23370(8) 1.01980(5) 0.47176(5) 0.02848(15) Uani d . 1 . .
O O1 0.3245(2) 0.35579(15) 0.28814(13) 0.0251(4) Uani d . 1 A .
O O2 0.3248(2) 0.59246(14) 0.16226(12) 0.0222(3) Uani d . 1 A .
O O3 0.6063(2) 0.52223(15) 0.27602(14) 0.0283(4) Uani d D 1 . .
O O4 0.3252(2) 0.34879(15) 0.07709(13) 0.0257(4) Uani d . 1 . .
N N1 0.0664(2) 0.40036(17) 0.17023(15) 0.0199(4) Uani d . 1 . .
N N2 0.3560(2) 0.60873(17) 0.35960(15) 0.0196(4) Uani d . 1 . .
C C1 0.1581(3) 0.2891(2) 0.27005(18) 0.0217(5) Uani d . 1 . .
C C2 0.1141(3) 0.1993(2) 0.30843(19) 0.0260(5) Uani d . 1 A .
H H2 0.2072 0.1836 0.3529 0.031 Uiso calc R 1 . .
C C3 -0.0671(4) 0.1311(2) 0.28229(19) 0.0286(5) Uani d . 1 . .
H H3 -0.0945 0.0692 0.3089 0.034 Uiso calc R 1 A .
C C4 -0.2052(3) 0.1516(2) 0.21957(19) 0.0259(5) Uani d . 1 A .
C C5 -0.1694(3) 0.2452(2) 0.18031(18) 0.0218(5) Uani d . 1 . .
C C6 0.0136(3) 0.3111(2) 0.20600(18) 0.0197(4) Uani d . 1 A .
C C7 -0.2991(3) 0.2793(2) 0.11910(19) 0.0259(5) Uani d . 1 A .
H H7 -0.4240 0.2386 0.1009 0.031 Uiso calc R 1 . .
C C8 -0.2436(3) 0.3709(2) 0.08642(19) 0.0260(5) Uani d . 1 . .
H H8 -0.3296 0.3954 0.0465 0.031 Uiso calc R 1 A .
C C9 -0.0594(3) 0.4286(2) 0.11196(19) 0.0233(5) Uani d . 1 A .
H H9 -0.0231 0.4904 0.0865 0.028 Uiso calc R 1 . .
C C10 0.3085(3) 0.6930(2) 0.22925(18) 0.0191(4) Uani d . 1 . .
C C11 0.2780(3) 0.7874(2) 0.20186(19) 0.0240(5) Uani d . 1 A .
H H11 0.2710 0.7842 0.1311 0.029 Uiso calc R 1 . .
C C12 0.2573(3) 0.8885(2) 0.2785(2) 0.0238(5) Uani d . 1 . .
H H12 0.2338 0.9518 0.2578 0.029 Uiso calc R 1 A .
C C13 0.2702(3) 0.8977(2) 0.38176(19) 0.0213(5) Uani d . 1 A .
C C14 0.3095(3) 0.8066(2) 0.41672(18) 0.0191(4) Uani d . 1 . .
C C15 0.3243(3) 0.7044(2) 0.33780(18) 0.0179(4) Uani d . 1 A .
C C16 0.3405(3) 0.8113(2) 0.52348(18) 0.0223(5) Uani d . 1 A .
H H16 0.3349 0.8796 0.5798 0.027 Uiso calc R 1 . .
C C17 0.3787(3) 0.7167(2) 0.54536(19) 0.0229(5) Uani d . 1 . .
H H17 0.4029 0.7196 0.6175 0.027 Uiso calc R 1 A .
C C18 0.3819(3) 0.6154(2) 0.46011(18) 0.0217(5) Uani d . 1 A .
H H18 0.4036 0.5487 0.4754 0.026 Uiso calc R 1 . .
C C19 0.7545(4) 0.6058(3) 0.3799(3) 0.0259(11) Uani d PDU 0.733(8) A 1
H H19 0.7047 0.6190 0.4400 0.031 Uiso calc PR 0.733(8) A 1
C C19' 0.7943(8) 0.5966(6) 0.3237(6) 0.017(2) Uani d PDU 0.267(8) A 2
H H19' 0.8420 0.5836 0.2628 0.020 Uiso calc PR 0.267(8) A 2
C C20 0.8248(4) 0.7275(2) 0.3771(3) 0.0434(7) Uani d D 1 . .
H H20A 0.7250 0.7564 0.3565 0.065 Uiso calc PR 0.733(8) A 1
H H20B 0.8825 0.7187 0.3225 0.065 Uiso calc PR 0.733(8) A 1
H H20C 0.9135 0.7882 0.4503 0.065 Uiso calc PR 0.733(8) A 1
H H20D 0.7137 0.7423 0.3483 0.065 Uiso calc PR 0.267(8) A 2
H H20E 0.9214 0.7755 0.3621 0.065 Uiso calc PR 0.267(8) A 2
H H20F 0.8600 0.7537 0.4571 0.065 Uiso calc PR 0.267(8) A 2
C C21 0.8883(3) 0.5458(2) 0.4018(2) 0.0340(6) Uani d D 1 . .
H H21A 0.9928 0.6047 0.4691 0.051 Uiso calc PR 0.733(8) A 1
H H21B 0.9275 0.5215 0.3390 0.051 Uiso calc PR 0.733(8) A 1
H H21C 0.8333 0.4716 0.4116 0.051 Uiso calc PR 0.733(8) A 1
H H21D 0.9897 0.6148 0.4651 0.051 Uiso calc PR 0.267(8) A 2
H H21E 0.9331 0.4846 0.3617 0.051 Uiso calc PR 0.267(8) A 2
H H21F 0.8019 0.5060 0.4280 0.051 Uiso calc PR 0.267(8) A 2
C C22 0.1934(3) 0.2575(2) -0.0269(2) 0.0297(5) Uani d . 1 A .
H H22 0.0879 0.2846 -0.0447 0.036 Uiso calc R 1 . .
C C23 0.1300(4) 0.1341(2) -0.0203(2) 0.0415(7) Uani d . 1 . .
H H23A 0.0799 0.1439 0.0379 0.062 Uiso calc R 1 A .
H H23B 0.2322 0.1064 -0.0029 0.062 Uiso calc R 1 . .
H H23C 0.0368 0.0718 -0.0915 0.062 Uiso calc R 1 . .
C C24 0.2717(4) 0.2478(3) -0.1150(2) 0.0473(8) Uani d . 1 . .
H H24A 0.3114 0.3294 -0.1168 0.071 Uiso calc R 1 A .
H H24B 0.1797 0.1868 -0.1871 0.071 Uiso calc R 1 . .
H H24C 0.3750 0.2210 -0.0987 0.071 Uiso calc R 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O3 Ti1 O4 . . 103.15(7) ?
O3 Ti1 O1 . . 95.29(7) ?
O4 Ti1 O1 . . 100.15(7) ?
O3 Ti1 O2 . . 101.90(7) ?
O4 Ti1 O2 . . 96.17(7) ?
O1 Ti1 O2 . . 152.90(7) ?
O3 Ti1 N2 . . 89.20(7) ?
O4 Ti1 N2 . . 166.55(7) ?
O1 Ti1 N2 . . 83.74(7) ?
O2 Ti1 N2 . . 75.79(6) ?
O3 Ti1 N1 . . 166.54(7) ?
O4 Ti1 N1 . . 88.50(7) ?
O1 Ti1 N1 . . 75.78(6) ?
O2 Ti1 N1 . . 83.22(7) ?
N2 Ti1 N1 . . 79.93(7) ?
C1 O1 Ti1 . . 120.40(14) ?
C10 O2 Ti1 . . 120.95(13) ?
C19' O3 C19 . . 36.5(3) ?
C19' O3 Ti1 . . 165.3(3) ?
C19 O3 Ti1 . . 142.82(19) ?
C22 O4 Ti1 . . 146.48(15) ?
C9 N1 C6 . . 118.54(19) ?
C9 N1 Ti1 . . 130.57(15) ?
C6 N1 Ti1 . . 110.63(14) ?
C18 N2 C15 . . 118.38(19) ?
C18 N2 Ti1 . . 130.30(15) ?
C15 N2 Ti1 . . 111.26(14) ?
O1 C1 C2 . . 124.8(2) ?
O1 C1 C6 . . 117.6(2) ?
C2 C1 C6 . . 117.6(2) ?
C1 C2 C3 . . 120.5(2) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
C4 C3 C2 . . 121.7(2) ?
C4 C3 H3 . . 119.2 ?
C2 C3 H3 . . 119.2 ?
C3 C4 C5 . . 120.7(2) ?
C3 C4 Cl1 . . 120.28(19) ?
C5 C4 Cl1 . . 118.97(19) ?
C6 C5 C7 . . 117.1(2) ?
C6 C5 C4 . . 116.6(2) ?
C7 C5 C4 . . 126.4(2) ?
N1 C6 C5 . . 122.5(2) ?
N1 C6 C1 . . 114.56(19) ?
C5 C6 C1 . . 122.9(2) ?
C8 C7 C5 . . 119.6(2) ?
C8 C7 H7 . . 120.2 ?
C5 C7 H7 . . 120.2 ?
C7 C8 C9 . . 119.8(2) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
N1 C9 C8 . . 122.5(2) ?
N1 C9 H9 . . 118.8 ?
C8 C9 H9 . . 118.8 ?
O2 C10 C11 . . 124.9(2) ?
O2 C10 C15 . . 117.33(19) ?
C11 C10 C15 . . 117.7(2) ?
C10 C11 C12 . . 120.2(2) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C13 C12 C11 . . 121.6(2) ?
C13 C12 H12 . . 119.2 ?
C11 C12 H12 . . 119.2 ?
C12 C13 C14 . . 120.9(2) ?
C12 C13 Cl2 . . 120.29(17) ?
C14 C13 Cl2 . . 118.76(17) ?
C16 C14 C15 . . 117.36(19) ?
C16 C14 C13 . . 126.0(2) ?
C15 C14 C13 . . 116.59(19) ?
N2 C15 C14 . . 122.49(19) ?
N2 C15 C10 . . 114.65(19) ?
C14 C15 C10 . . 122.86(19) ?
C17 C16 C14 . . 119.4(2) ?
C17 C16 H16 . . 120.3 ?
C14 C16 H16 . . 120.3 ?
C16 C17 C18 . . 119.3(2) ?
C16 C17 H17 . . 120.4 ?
C18 C17 H17 . . 120.4 ?
N2 C18 C17 . . 122.9(2) ?
N2 C18 H18 . . 118.5 ?
C17 C18 H18 . . 118.5 ?
O3 C19 C20 . . 108.7(3) ?
O3 C19 C21 . . 109.4(2) ?
C20 C19 C21 . . 115.5(3) ?
O3 C19 H19 . . 107.6 ?
C20 C19 H19 . . 107.6 ?
C21 C19 H19 . . 107.6 ?
O3 C19' C20 . . 111.7(5) ?
O3 C19' C21 . . 107.1(4) ?
C20 C19' C21 . . 113.8(5) ?
O3 C19' H19' . . 108.0 ?
C20 C19' H19' . . 108.0 ?
C21 C19' H19' . . 108.0 ?
C19' C20 C19 . . 36.0(3) ?
C19' C20 H20A . . 118.7 ?
C19 C20 H20A . . 109.5 ?
C19' C20 H20B . . 73.8 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19' C20 H20C . . 127.4 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19' C20 H20D . . 109.5 ?
C19 C20 H20D . . 102.1 ?
H20A C20 H20D . . 9.2 ?
H20B C20 H20D . . 107.9 ?
H20C C20 H20D . . 118.0 ?
C19' C20 H20E . . 109.5 ?
C19 C20 H20E . . 141.0 ?
H20A C20 H20E . . 104.6 ?
H20B C20 H20E . . 39.1 ?
H20C C20 H20E . . 75.3 ?
H20D C20 H20E . . 109.5 ?
C19' C20 H20F . . 109.5 ?
C19 C20 H20F . . 79.8 ?
H20A C20 H20F . . 104.7 ?
H20B C20 H20F . . 138.4 ?
H20C C20 H20F . . 34.5 ?
H20D C20 H20F . . 109.5 ?
H20E C20 H20F . . 109.5 ?
C19 C21 C19' . . 34.6(3) ?
C19 C21 H21A . . 109.5 ?
C19' C21 H21A . . 118.5 ?
C19 C21 H21B . . 109.5 ?
C19' C21 H21B . . 75.1 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
C19' C21 H21C . . 127.0 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C19 C21 H21D . . 102.1 ?
C19' C21 H21D . . 109.5 ?
H21A C21 H21D . . 9.1 ?
H21B C21 H21D . . 108.2 ?
H21C C21 H21D . . 117.7 ?
C19 C21 H21E . . 140.1 ?
C19' C21 H21E . . 109.5 ?
H21A C21 H21E . . 104.7 ?
H21B C21 H21E . . 37.6 ?
H21C C21 H21E . . 76.7 ?
H21D C21 H21E . . 109.5 ?
C19 C21 H21F . . 81.1 ?
C19' C21 H21F . . 109.5 ?
H21A C21 H21F . . 104.8 ?
H21B C21 H21F . . 137.4 ?
H21C C21 H21F . . 33.1 ?
H21D C21 H21F . . 109.5 ?
H21E C21 H21F . . 109.5 ?
O4 C22 C24 . . 109.4(2) ?
O4 C22 C23 . . 109.6(2) ?
C24 C22 C23 . . 111.8(2) ?
O4 C22 H22 . . 108.7 ?
C24 C22 H22 . . 108.7 ?
C23 C22 H22 . . 108.7 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 O3 . 1.7788(16) ?
Ti1 O4 . 1.7936(16) ?
Ti1 O1 . 1.9707(16) ?
Ti1 O2 . 1.9723(16) ?
Ti1 N2 . 2.2527(18) ?
Ti1 N1 . 2.2554(18) ?
Cl1 C4 . 1.742(2) ?
Cl2 C13 . 1.738(2) ?
O1 C1 . 1.323(3) ?
O2 C10 . 1.327(3) ?
O3 C19' . 1.430(6) ?
O3 C19 . 1.449(3) ?
O4 C22 . 1.421(3) ?
N1 C9 . 1.325(3) ?
N1 C6 . 1.365(3) ?
N2 C18 . 1.319(3) ?
N2 C15 . 1.362(3) ?
C1 C2 . 1.381(3) ?
C1 C6 . 1.424(3) ?
C2 C3 . 1.402(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.367(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.421(3) ?
C5 C6 . 1.410(3) ?
C5 C7 . 1.414(3) ?
C7 C8 . 1.364(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.400(3) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 C11 . 1.381(3) ?
C10 C15 . 1.427(3) ?
C11 C12 . 1.410(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.366(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.420(3) ?
C14 C16 . 1.408(3) ?
C14 C15 . 1.410(3) ?
C16 C17 . 1.369(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.403(3) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.475(4) ?
C19 C21 . 1.481(4) ?
C19 H19 . 1.0000 ?
C19' C20 . 1.441(7) ?
C19' C21 . 1.543(6) ?
C19' H19' . 1.0000 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C20 H20D . 0.9800 ?
C20 H20E . 0.9800 ?
C20 H20F . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C21 H21D . 0.9800 ?
C21 H21E . 0.9800 ?
C21 H21F . 0.9800 ?
C22 C24 . 1.503(4) ?
C22 C23 . 1.512(4) ?
C22 H22 . 1.0000 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Ti1 O1 C1 . . . . 178.69(16) ?
O4 Ti1 O1 C1 . . . . -76.91(16) ?
O2 Ti1 O1 C1 . . . . 49.2(2) ?
N2 Ti1 O1 C1 . . . . 90.08(16) ?
N1 Ti1 O1 C1 . . . . 8.91(15) ?
O3 Ti1 O2 C10 . . . . -86.92(16) ?
O4 Ti1 O2 C10 . . . . 168.21(15) ?
O1 Ti1 O2 C10 . . . . 41.3(2) ?
N2 Ti1 O2 C10 . . . . -0.82(15) ?
N1 Ti1 O2 C10 . . . . 80.46(16) ?
O4 Ti1 O3 C19' . . . . 107.6(14) ?
O1 Ti1 O3 C19' . . . . -150.7(14) ?
O2 Ti1 O3 C19' . . . . 8.3(14) ?
N2 Ti1 O3 C19' . . . . -67.0(14) ?
N1 Ti1 O3 C19' . . . . -103.0(15) ?
O4 Ti1 O3 C19 . . . . -174.9(3) ?
O1 Ti1 O3 C19 . . . . -73.2(3) ?
O2 Ti1 O3 C19 . . . . 85.8(3) ?
N2 Ti1 O3 C19 . . . . 10.5(3) ?
N1 Ti1 O3 C19 . . . . -25.5(5) ?
O3 Ti1 O4 C22 . . . . 179.3(3) ?
O1 Ti1 O4 C22 . . . . 81.4(3) ?
O2 Ti1 O4 C22 . . . . -76.9(3) ?
N2 Ti1 O4 C22 . . . . -24.4(5) ?
N1 Ti1 O4 C22 . . . . 6.1(3) ?
O3 Ti1 N1 C9 . . . . 128.4(3) ?
O4 Ti1 N1 C9 . . . . -81.3(2) ?
O1 Ti1 N1 C9 . . . . 177.9(2) ?
O2 Ti1 N1 C9 . . . . 15.1(2) ?
N2 Ti1 N1 C9 . . . . 91.8(2) ?
O3 Ti1 N1 C6 . . . . -57.6(4) ?
O4 Ti1 N1 C6 . . . . 92.72(15) ?
O1 Ti1 N1 C6 . . . . -8.15(14) ?
O2 Ti1 N1 C6 . . . . -170.88(15) ?
N2 Ti1 N1 C6 . . . . -94.18(14) ?
O3 Ti1 N2 C18 . . . . -73.6(2) ?
O4 Ti1 N2 C18 . . . . 129.5(3) ?
O1 Ti1 N2 C18 . . . . 21.80(19) ?
O2 Ti1 N2 C18 . . . . -176.1(2) ?
N1 Ti1 N2 C18 . . . . 98.4(2) ?
O3 Ti1 N2 C15 . . . . 103.48(15) ?
O4 Ti1 N2 C15 . . . . -53.4(4) ?
O1 Ti1 N2 C15 . . . . -161.11(15) ?
O2 Ti1 N2 C15 . . . . 0.99(14) ?
N1 Ti1 N2 C15 . . . . -84.50(14) ?
Ti1 O1 C1 C2 . . . . 171.39(17) ?
Ti1 O1 C1 C6 . . . . -8.4(3) ?
O1 C1 C2 C3 . . . . -178.3(2) ?
C6 C1 C2 C3 . . . . 1.5(3) ?
C1 C2 C3 C4 . . . . -0.7(4) ?
C2 C3 C4 C5 . . . . -1.3(4) ?
C2 C3 C4 Cl1 . . . . 177.01(18) ?
C3 C4 C5 C6 . . . . 2.3(3) ?
Cl1 C4 C5 C6 . . . . -176.04(16) ?
C3 C4 C5 C7 . . . . -177.1(2) ?
Cl1 C4 C5 C7 . . . . 4.6(3) ?
C9 N1 C6 C5 . . . . 2.1(3) ?
Ti1 N1 C6 C5 . . . . -172.73(16) ?
C9 N1 C6 C1 . . . . -178.61(19) ?
Ti1 N1 C6 C1 . . . . 6.6(2) ?
C7 C5 C6 N1 . . . . -2.8(3) ?
C4 C5 C6 N1 . . . . 177.79(19) ?
C7 C5 C6 C1 . . . . 177.9(2) ?
C4 C5 C6 C1 . . . . -1.5(3) ?
O1 C1 C6 N1 . . . . 0.1(3) ?
C2 C1 C6 N1 . . . . -179.7(2) ?
O1 C1 C6 C5 . . . . 179.4(2) ?
C2 C1 C6 C5 . . . . -0.4(3) ?
C6 C5 C7 C8 . . . . 1.1(3) ?
C4 C5 C7 C8 . . . . -179.5(2) ?
C5 C7 C8 C9 . . . . 1.2(3) ?
C6 N1 C9 C8 . . . . 0.4(3) ?
Ti1 N1 C9 C8 . . . . 173.98(17) ?
C7 C8 C9 N1 . . . . -2.0(4) ?
Ti1 O2 C10 C11 . . . . -179.65(17) ?
Ti1 O2 C10 C15 . . . . 0.5(3) ?
O2 C10 C11 C12 . . . . 178.0(2) ?
C15 C10 C11 C12 . . . . -2.2(3) ?
C10 C11 C12 C13 . . . . 1.3(3) ?
C11 C12 C13 C14 . . . . 1.5(3) ?
C11 C12 C13 Cl2 . . . . -177.04(17) ?
C12 C13 C14 C16 . . . . 174.5(2) ?
Cl2 C13 C14 C16 . . . . -6.9(3) ?
C12 C13 C14 C15 . . . . -3.3(3) ?
Cl2 C13 C14 C15 . . . . 175.28(16) ?
C18 N2 C15 C14 . . . . -3.2(3) ?
Ti1 N2 C15 C14 . . . . 179.36(16) ?
C18 N2 C15 C10 . . . . 176.46(19) ?
Ti1 N2 C15 C10 . . . . -1.0(2) ?
C16 C14 C15 N2 . . . . 4.1(3) ?
C13 C14 C15 N2 . . . . -177.96(19) ?
C16 C14 C15 C10 . . . . -175.5(2) ?
C13 C14 C15 C10 . . . . 2.4(3) ?
O2 C10 C15 N2 . . . . 0.4(3) ?
C11 C10 C15 N2 . . . . -179.40(19) ?
O2 C10 C15 C14 . . . . -179.95(19) ?
C11 C10 C15 C14 . . . . 0.2(3) ?
C15 C14 C16 C17 . . . . -1.6(3) ?
C13 C14 C16 C17 . . . . -179.3(2) ?
C14 C16 C17 C18 . . . . -1.5(3) ?
C15 N2 C18 C17 . . . . -0.2(3) ?
Ti1 N2 C18 C17 . . . . 176.69(16) ?
C16 C17 C18 N2 . . . . 2.6(3) ?
C19' O3 C19 C20 . . . . 59.8(5) ?
Ti1 O3 C19 C20 . . . . -95.6(4) ?
C19' O3 C19 C21 . . . . -67.2(5) ?
Ti1 O3 C19 C21 . . . . 137.4(2) ?
C19 O3 C19' C20 . . . . -64.4(6) ?
Ti1 O3 C19' C20 . . . . 32.8(18) ?
C19 O3 C19' C21 . . . . 60.8(5) ?
Ti1 O3 C19' C21 . . . . 158.0(10) ?
O3 C19' C20 C19 . . . . 63.7(5) ?
C21 C19' C20 C19 . . . . -57.7(5) ?
O3 C19 C20 C19' . . . . -60.2(5) ?
C21 C19 C20 C19' . . . . 63.2(5) ?
O3 C19 C21 C19' . . . . 63.4(5) ?
C20 C19 C21 C19' . . . . -59.6(5) ?
O3 C19' C21 C19 . . . . -63.4(5) ?
C20 C19' C21 C19 . . . . 60.5(5) ?
Ti1 O4 C22 C24 . . . . 150.1(2) ?
Ti1 O4 C22 C23 . . . . -87.0(3) ?
