#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/27/2012728.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_2012728
loop_
_publ_author_name
'Kemmitt, Tim'
'Gainsford, Graeme J.'
'Robson-Marsden, Hana'
_publ_section_title
;
 Multiple bridging modes in a novel trinuclear titanium
 1,3-dioxypropane compound,
 Ti₃(methyliminodiethanolate)₂(1,3-propanediolate)₄
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m310
_journal_page_last               m312
_journal_paper_doi               10.1107/S0108270102006273
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ti3 (C3 H6 O2)4 (C5 H11 N O2)2]'
_chemical_formula_moiety         'C22 H46 N2 O12 Ti3'
_chemical_formula_sum            'C22 H46 N2 O12 Ti3'
_chemical_formula_weight         674.31
_chemical_name_systematic
;
bis(2,2'-methyliminodiethanolato)-1κ³O,N,O';3κ³O,N,O'-di-μ₃-propane-
1,3-diolato-1:2:3-κ⁴O:O,O':O'-μ-propane-1,3-diolato-1:3κ²O:O'-propane-
1,3-diolato-2κ²O,O'-trititanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 92.842(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.732(4)
_cell_length_b                   18.415(6)
_cell_length_c                   13.703(5)
_cell_measurement_reflns_used    5609
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.21
_cell_volume                     2956.8(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
'SAINT (Siemens, 1996) and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    'ORTEP-3 in WinGX (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART? CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.046
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37694
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.044
_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)+(0.0575P)²+2.8442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                4627
_reflns_number_total             5953
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ta1372.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (100 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (100
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (32
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (238
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (237
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2956.9(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012728
_cod_database_fobs_code          2012728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
Ti1 0.68892(4) 0.15471(3) 0.12697(4) 0.03007(14) Uani d . 1 E . Ti
Ti2 0.85655(4) 0.24374(3) -0.02048(3) 0.02823(14) Uani d . 1 . . Ti
Ti3 0.69451(4) 0.38075(3) -0.10298(4) 0.03387(15) Uani d . 1 F . Ti
O1 0.72785(16) 0.16827(11) -0.01469(13) 0.0321(4) Uani d . 1 . . O
O2 0.83563(16) 0.21754(11) 0.11819(13) 0.0318(4) Uani d . 1 . . O
O3 0.57419(17) 0.22159(12) 0.12807(15) 0.0396(5) Uani d . 1 . . O
O4 0.71955(18) 0.14691(12) 0.26017(14) 0.0387(5) Uani d . 1 E . O
O5 0.59248(16) 0.07627(11) 0.09340(16) 0.0396(5) Uani d . 1 E . O
O6 0.79220(16) 0.34434(10) 0.01297(14) 0.0318(4) Uani d . 1 . . O
O7 0.77309(17) 0.28353(11) -0.13880(14) 0.0354(4) Uani d . 1 . . O
O8 0.55886(17) 0.35265(12) -0.05704(16) 0.0429(5) Uani d . 1 . . O
O9 0.92808(17) 0.17363(12) -0.09350(15) 0.0393(5) Uani d . 1 . . O
O10 0.99678(16) 0.28678(12) 0.00438(16) 0.0397(5) Uani d . 1 . . O
O11 0.64694(18) 0.39184(13) -0.23317(16) 0.0446(5) Uani d . 1 F . O
O12 0.69245(19) 0.47452(12) -0.05015(18) 0.0482(6) Uani d . 1 F . O
N1 0.8113(2) 0.05173(14) 0.14030(19) 0.0372(6) Uani d . 1 . . N
N2 0.8527(2) 0.43968(14) -0.17457(18) 0.0367(6) Uani d . 1 . . N
C1 0.6848(3) 0.13074(17) -0.1002(2) 0.0364(7) Uani d . 1 . . C
H1A 0.6220 0.0980 -0.0827 0.044 Uiso calc R 1 . . H
H1B 0.7461 0.1006 -0.1263 0.044 Uiso calc R 1 . . H
C2 0.6409(3) 0.18408(19) -0.1784(2) 0.0451(8) Uani d . 1 . . C
H2A 0.6079 0.1562 -0.2347 0.054 Uiso calc R 1 . . H
H2B 0.5787 0.2132 -0.1518 0.054 Uiso calc R 1 . . H
C3 0.7308(3) 0.23553(18) -0.2148(2) 0.0432(8) Uani d . 1 . . C
H3A 0.7950 0.2070 -0.2392 0.052 Uiso calc R 1 . . H
H3B 0.6974 0.2645 -0.2699 0.052 Uiso calc R 1 . . H
C4 0.8783(3) 0.26598(17) 0.1939(2) 0.0394(7) Uani d . 1 . . C
H4A 0.9605 0.2750 0.1859 0.047 Uiso calc R 1 . . H
H4B 0.8701 0.2428 0.2584 0.047 Uiso calc R 1 . . H
C5 0.8149(3) 0.33775(18) 0.1910(2) 0.0435(7) Uani d . 1 . . C
H5A 0.8410 0.3669 0.2485 0.052 Uiso calc R 1 . . H
H5B 0.7324 0.3280 0.1965 0.052 Uiso calc R 1 . . H
C6 0.8306(3) 0.38226(17) 0.0993(2) 0.0408(7) Uani d . 1 . . C
H6A 0.7876 0.4283 0.1037 0.049 Uiso calc R 1 . . H
H6B 0.9124 0.3945 0.0950 0.049 Uiso calc R 1 . . H
C7 0.4791(3) 0.22988(18) 0.0605(3) 0.0442(8) Uani d . 1 . . C
H7A 0.4189 0.1948 0.0767 0.053 Uiso calc R 1 . . H
H7B 0.5030 0.2186 -0.0061 0.053 Uiso calc R 1 . . H
C8 0.4304(3) 0.30665(19) 0.0620(3) 0.0491(9) Uani d . 1 . . C
H8A 0.3637 0.3093 0.0149 0.059 Uiso calc R 1 . . H
H8B 0.4030 0.3166 0.1279 0.059 Uiso calc R 1 . . H
C9 0.5148(3) 0.36515(19) 0.0369(3) 0.0470(8) Uani d . 1 . . C
H9A 0.4766 0.4131 0.0372 0.056 Uiso calc R 1 . . H
H9B 0.5785 0.3659 0.0870 0.056 Uiso calc R 1 . . H
C10 0.8057(3) 0.1013(2) 0.3028(2) 0.0506(8) Uani d . 1 . . C
H10A 0.7883 0.0898 0.3711 0.061 Uiso calc R 1 A 1 H
H10B 0.8804 0.1264 0.3036 0.061 Uiso calc R 1 A 1 H
C13 0.6243(3) 0.00294(18) 0.0881(3) 0.0528(9) Uani d . 1 . . C
H13A 0.5827 -0.0202 0.0317 0.063 Uiso calc R 1 B 1 H
H13B 0.6027 -0.0225 0.1482 0.063 Uiso calc R 1 B 1 H
C15 1.0357(3) 0.1810(2) -0.1380(2) 0.0482(8) Uani d . 1 . . C
H15A 1.0308 0.2204 -0.1871 0.058 Uiso calc R 1 . . H
H15B 1.0540 0.1353 -0.1719 0.058 Uiso calc R 1 . . H
C16 1.1291(3) 0.1980(2) -0.0616(3) 0.0532(9) Uani d . 1 . . C
H16A 1.1304 0.1600 -0.0105 0.064 Uiso calc R 1 . . H
H16B 1.2037 0.1972 -0.0923 0.064 Uiso calc R 1 . . H
C17 1.1128(3) 0.2710(2) -0.0148(3) 0.0502(8) Uani d . 1 . . C
H17A 1.1592 0.2730 0.0474 0.060 Uiso calc R 1 . . H
H17B 1.1415 0.3091 -0.0583 0.060 Uiso calc R 1 . . H
C18 0.7163(3) 0.4146(3) -0.3084(3) 0.0645(11) Uani d . 1 . . C
H18A 0.6891 0.4624 -0.3328 0.077 Uiso calc R 1 C 1 H
H18B 0.7082 0.3796 -0.3632 0.077 Uiso calc R 1 C 1 H
C21 0.7747(4) 0.5290(2) -0.0646(3) 0.0693(12) Uani d . 1 . . C
H21A 0.8337 0.5271 -0.0104 0.083 Uiso calc R 1 D 1 H
H21B 0.7375 0.5772 -0.0629 0.083 Uiso calc R 1 D 1 H
C11A 0.8113(4) 0.0309(3) 0.2431(3) 0.0454(12) Uani d P 0.772(7) E 1 C
H11A 0.8816 0.0035 0.2620 0.055 Uiso calc PR 0.772(7) E 1 H
H11B 0.7445 -0.0003 0.2549 0.055 Uiso calc PR 0.772(7) E 1 H
C12A 0.7485(4) -0.0046(2) 0.0774(4) 0.0457(13) Uani d P 0.772(7) E 1 C
H12A 0.7663 0.0023 0.0081 0.055 Uiso calc PR 0.772(7) E 1 H
H12B 0.7736 -0.0539 0.0977 0.055 Uiso calc PR 0.772(7) E 1 H
C14A 0.9289(4) 0.0592(3) 0.1064(4) 0.0429(11) Uani d P 0.772(7) E 1 C
H14A 0.9256 0.0733 0.0373 0.051 Uiso calc PR 0.772(7) E 1 H
H14B 0.9689 0.0126 0.1141 0.051 Uiso calc PR 0.772(7) E 1 H
H14C 0.9700 0.0964 0.1452 0.051 Uiso calc PR 0.772(7) E 1 H
C19A 0.8385(7) 0.4205(6) -0.2770(5) 0.046(2) Uani d P 0.520(13) F 1 C
H19A 0.8768 0.3736 -0.2882 0.055 Uiso calc PR 0.520(13) F 1 H
H19B 0.8751 0.4579 -0.3168 0.055 Uiso calc PR 0.520(13) F 1 H
C20A 0.8294(7) 0.5206(4) -0.1572(6) 0.0423(19) Uani d P 0.520(13) F 1 C
H20A 0.9020 0.5481 -0.1555 0.051 Uiso calc PR 0.520(13) F 1 H
H20B 0.7790 0.5401 -0.2111 0.051 Uiso calc PR 0.520(13) F 1 H
C22A 0.9715(6) 0.4240(5) -0.1373(7) 0.045(2) Uani d P 0.520(13) F 1 C
H22A 0.9797 0.4366 -0.0678 0.054 Uiso calc PR 0.520(13) F 1 H
H22B 1.0252 0.4528 -0.1738 0.054 Uiso calc PR 0.520(13) F 1 H
H22C 0.9878 0.3722 -0.1457 0.054 Uiso calc PR 0.520(13) F 1 H
C11B 0.8755(12) 0.0719(8) 0.2425(9) 0.038(4) Uani d P 0.228(7) E 2 C
H11C 0.9093 0.0274 0.2724 0.045 Uiso calc PR 0.228(7) E 2 H
H11D 0.9384 0.1063 0.2310 0.045 Uiso calc PR 0.228(7) E 2 H
C12B 0.7363(12) -0.0077(7) 0.1539(13) 0.042(4) Uani d P 0.228(7) E 2 C
H12C 0.7174 -0.0107 0.2234 0.050 Uiso calc PR 0.228(7) E 2 H
H12D 0.7740 -0.0536 0.1362 0.050 Uiso calc PR 0.228(7) E 2 H
C14B 0.8993(13) 0.0412(9) 0.0715(12) 0.035(4) Uiso d P 0.228(7) E 2 C
H14D 0.9226 0.0884 0.0461 0.042 Uiso calc PR 0.228(7) E 2 H
H14E 0.8698 0.0107 0.0173 0.042 Uiso calc PR 0.228(7) E 2 H
H14F 0.9653 0.0174 0.1044 0.042 Uiso calc PR 0.228(7) E 2 H
C19B 0.8064(8) 0.4603(7) -0.2722(6) 0.049(2) Uani d P 0.480(13) F 2 C
H19C 0.7780 0.5109 -0.2698 0.059 Uiso calc PR 0.480(13) F 2 H
H19D 0.8687 0.4590 -0.3183 0.059 Uiso calc PR 0.480(13) F 2 H
C20B 0.8691(8) 0.5008(5) -0.1113(9) 0.052(3) Uani d P 0.480(13) F 2 C
H20C 0.9275 0.4873 -0.0599 0.062 Uiso calc PR 0.480(13) F 2 H
H20D 0.9016 0.5405 -0.1498 0.062 Uiso calc PR 0.480(13) F 2 H
C22B 0.9591(7) 0.3966(6) -0.1842(9) 0.050(3) Uani d P 0.480(13) F 2 C
H22D 0.9437 0.3559 -0.2289 0.060 Uiso calc PR 0.480(13) F 2 H
H22E 0.9852 0.3780 -0.1199 0.060 Uiso calc PR 0.480(13) F 2 H
H22F 1.0183 0.4277 -0.2100 0.060 Uiso calc PR 0.480(13) F 2 H
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
_geom_angle_publ_flag
O3 Ti1 O4 98.72(10) y
O3 Ti1 O5 94.90(10) y
O4 Ti1 O5 105.51(10) y
O3 Ti1 O1 97.22(9) y
O4 Ti1 O1 155.68(9) y
O5 Ti1 O1 91.25(9) y
O3 Ti1 O2 103.75(9) y
O4 Ti1 O2 88.82(8) y
O5 Ti1 O2 154.54(9) y
O1 Ti1 O2 69.57(7) y
O3 Ti1 N1 168.34(9) y
O4 Ti1 N1 77.02(9) y
O5 Ti1 N1 76.10(9) y
O1 Ti1 N1 90.46(9) y
O2 Ti1 N1 87.13(9) y
O10 Ti2 O9 88.59(10) y
O10 Ti2 O2 94.54(9) y
O9 Ti2 O2 115.25(9) y
O10 Ti2 O7 113.00(9) y
O9 Ti2 O7 91.96(9) y
O2 Ti2 O7 142.05(8) y
O10 Ti2 O1 159.07(9) y
O9 Ti2 O1 84.46(9) y
O2 Ti2 O1 70.93(8) y
O7 Ti2 O1 87.01(8) y
O10 Ti2 O6 84.59(9) y
O9 Ti2 O6 157.56(9) y
O2 Ti2 O6 86.65(8) y
O7 Ti2 O6 71.31(8) y
O1 Ti2 O6 108.73(8) y
O8 Ti3 O11 97.92(10) n
O8 Ti3 O12 95.76(10) n
O11 Ti3 O12 105.15(11) n
O8 Ti3 O6 96.04(9) n
O11 Ti3 O6 157.28(9) n
O12 Ti3 O6 91.13(10) n
O8 Ti3 O7 104.03(10) n
O11 Ti3 O7 89.06(9) n
O12 Ti3 O7 153.84(10) n
O6 Ti3 O7 70.17(8) n
O8 Ti3 N2 168.27(9) n
O11 Ti3 N2 76.05(9) n
O12 Ti3 N2 76.48(9) n
O6 Ti3 N2 92.94(8) n
O7 Ti3 N2 86.11(9) n
C1 O1 Ti1 129.50(17) y
C1 O1 Ti2 121.67(17) n
Ti1 O1 Ti2 108.68(9) y
C4 O2 Ti2 118.92(17) n
C4 O2 Ti1 124.17(17) n
Ti2 O2 Ti1 109.38(9) n
C7 O3 Ti1 128.5(2) n
C10 O4 Ti1 123.5(2) n
C13 O5 Ti1 126.44(19) n
C6 O6 Ti3 129.10(18) n
C6 O6 Ti2 121.36(18) n
Ti3 O6 Ti2 108.80(9) n
C3 O7 Ti2 120.14(18) n
C3 O7 Ti3 123.99(18) n
Ti2 O7 Ti3 109.26(9) n
C9 O8 Ti3 129.0(2) n
C15 O9 Ti2 126.4(2) n
C17 O10 Ti2 136.8(2) n
C18 O11 Ti3 125.4(2) n
C21 O12 Ti3 125.3(2) n
C12B N1 C14B 116.7(9) n
C14B N1 C11A 128.9(7) n
C12B N1 C14A 134.7(6) n
C11A N1 C14A 111.8(3) n
C11A N1 C12A 110.2(3) n
C14A N1 C12A 108.5(3) n
C12B N1 C11B 109.3(9) n
C14B N1 C11B 106.3(8) n
C12B N1 Ti1 104.4(6) n
C14B N1 Ti1 120.3(6) n
C11A N1 Ti1 104.8(2) n
C14A N1 Ti1 118.0(2) n
C12A N1 Ti1 103.1(2) n
C11B N1 Ti1 97.9(5) n
C20B N2 C19A 141.8(6) n
C20B N2 C19B 112.5(6) n
C19A N2 C22A 110.3(5) n
C19B N2 C22A 131.4(5) n
C20B N2 C22B 112.6(6) n
C19B N2 C22B 109.3(5) n
C19A N2 C20A 111.9(5) n
C22A N2 C20A 107.8(5) n
C22B N2 C20A 133.3(5) n
C20B N2 Ti3 101.0(3) n
C19A N2 Ti3 103.4(3) n
C19B N2 Ti3 103.3(3) n
C22A N2 Ti3 120.1(3) n
C22B N2 Ti3 117.6(4) n
C20A N2 Ti3 103.2(3) n
O1 C1 C2 111.0(2) n
O1 C1 H1A 109.4 n
C2 C1 H1A 109.4 n
O1 C1 H1B 109.4 n
C2 C1 H1B 109.4 n
H1A C1 H1B 108.0 n
C3 C2 C1 114.6(3) n
C3 C2 H2A 108.6 n
C1 C2 H2A 108.6 n
C3 C2 H2B 108.6 n
C1 C2 H2B 108.6 n
H2A C2 H2B 107.6 n
O7 C3 C2 111.5(2) n
O7 C3 H3A 109.3 n
C2 C3 H3A 109.3 n
O7 C3 H3B 109.3 n
C2 C3 H3B 109.3 n
H3A C3 H3B 108.0 n
O2 C4 C5 111.6(2) n
O2 C4 H4A 109.3 n
C5 C4 H4A 109.3 n
O2 C4 H4B 109.3 n
C5 C4 H4B 109.3 n
H4A C4 H4B 108.0 n
C4 C5 C6 114.4(3) n
C4 C5 H5A 108.7 n
C6 C5 H5A 108.7 n
C4 C5 H5B 108.7 n
C6 C5 H5B 108.7 n
H5A C5 H5B 107.6 n
O6 C6 C5 112.0(2) n
O6 C6 H6A 109.2 n
C5 C6 H6A 109.2 n
O6 C6 H6B 109.2 n
C5 C6 H6B 109.2 n
H6A C6 H6B 107.9 n
O3 C7 C8 111.9(3) n
O3 C7 H7A 109.2 n
C8 C7 H7A 109.2 n
O3 C7 H7B 109.2 n
C8 C7 H7B 109.2 n
H7A C7 H7B 107.9 n
C9 C8 C7 114.0(3) n
C9 C8 H8A 108.8 n
C7 C8 H8A 108.8 n
C9 C8 H8B 108.8 n
C7 C8 H8B 108.8 n
H8A C8 H8B 107.6 n
O8 C9 C8 111.1(3) n
O8 C9 H9A 109.4 n
C8 C9 H9A 109.4 n
O8 C9 H9B 109.4 n
C8 C9 H9B 109.4 n
H9A C9 H9B 108.0 n
C11B C10 O4 116.1(6) n
O4 C10 C11A 109.2(3) n
C11B C10 H10A 132.3 n
O4 C10 H10A 109.8 n
C11A C10 H10A 109.8 n
O4 C10 H10B 109.8 n
C11A C10 H10B 109.8 n
H10A C10 H10B 108.3 n
O5 C13 C12A 111.2(3) n
O5 C13 C12B 107.9(5) n
O5 C13 H13A 109.4 n
C12A C13 H13A 109.4 n
C12B C13 H13A 139.6 n
O5 C13 H13B 109.4 n
C12A C13 H13B 109.4 n
H13A C13 H13B 108.0 n
O9 C15 C16 110.4(3) n
O9 C15 H15A 109.6 n
C16 C15 H15A 109.6 n
O9 C15 H15B 109.6 n
C16 C15 H15B 109.6 n
H15A C15 H15B 108.1 n
C17 C16 C15 112.1(3) n
C17 C16 H16A 109.2 n
C15 C16 H16A 109.2 n
C17 C16 H16B 109.2 n
C15 C16 H16B 109.2 n
H16A C16 H16B 107.9 n
O10 C17 C16 113.7(3) n
O10 C17 H17A 108.8 n
C16 C17 H17A 108.8 n
O10 C17 H17B 108.8 n
C16 C17 H17B 108.8 n
H17A C17 H17B 107.7 n
O11 C18 C19B 111.6(4) n
O11 C18 C19A 113.3(4) n
O11 C18 H18A 108.9 n
C19A C18 H18A 108.9 n
O11 C18 H18B 108.9 n
C19B C18 H18B 133.8 n
C19A C18 H18B 108.9 n
H18A C18 H18B 107.7 n
C20B C21 O12 111.1(4) n
O12 C21 C20A 112.3(4) n
O12 C21 H21A 109.1 n
C20A C21 H21A 109.1 n
C20B C21 H21B 134.4 n
O12 C21 H21B 109.1 n
C20A C21 H21B 109.1 n
H21A C21 H21B 107.9 n
N1 C11A C10 107.1(3) n
N1 C11A H11A 110.3 n
C10 C11A H11A 110.3 n
N1 C11A H11B 110.3 n
C10 C11A H11B 110.3 n
H11A C11A H11B 108.6 n
C13 C12A N1 109.5(3) n
C13 C12A H12A 109.8 n
N1 C12A H12A 109.8 n
C13 C12A H12B 109.8 n
N1 C12A H12B 109.8 n
H12A C12A H12B 108.2 n
N1 C14A H14A 109.5 n
N1 C14A H14B 109.5 n
H14A C14A H14B 109.5 n
N1 C14A H14C 109.5 n
H14A C14A H14C 109.5 n
H14B C14A H14C 109.5 n
N2 C19A C18 111.3(5) n
N2 C19A H19A 109.4 n
C18 C19A H19A 109.4 n
N2 C19A H19B 109.4 n
C18 C19A H19B 109.4 n
H19A C19A H19B 108.0 n
C21 C20A N2 109.1(5) n
C21 C20A H20A 109.9 n
N2 C20A H20A 109.9 n
C21 C20A H20B 109.9 n
N2 C20A H20B 109.9 n
H20A C20A H20B 108.3 n
N2 C22A H22A 109.5 n
N2 C22A H22B 109.5 n
H22A C22A H22B 109.5 n
N2 C22A H22C 109.5 n
H22A C22A H22C 109.5 n
H22B C22A H22C 109.5 n
C10 C11B N1 111.5(9) n
C10 C11B H11C 109.3 n
N1 C11B H11C 109.3 n
C10 C11B H11D 109.3 n
N1 C11B H11D 109.3 n
H11C C11B H11D 108.0 n
N1 C12B C13 109.6(9) n
N1 C12B H12C 109.8 n
C13 C12B H12C 109.8 n
N1 C12B H12D 109.8 n
C13 C12B H12D 109.8 n
H12C C12B H12D 108.2 n
N1 C14B H14D 109.5 n
N1 C14B H14E 109.5 n
H14D C14B H14E 109.5 n
N1 C14B H14F 109.5 n
H14D C14B H14F 109.5 n
H14E C14B H14F 109.5 n
C18 C19B N2 113.6(6) n
C18 C19B H19C 108.9 n
N2 C19B H19C 108.9 n
C18 C19B H19D 108.9 n
N2 C19B H19D 108.9 n
H19C C19B H19D 107.7 n
C21 C20B N2 118.8(6) n
C21 C20B H20C 107.6 n
N2 C20B H20C 107.6 n
C21 C20B H20D 107.6 n
N2 C20B H20D 107.6 n
H20C C20B H20D 107.0 n
N2 C22B H22D 109.5 n
N2 C22B H22E 109.5 n
H22D C22B H22E 109.5 n
N2 C22B H22F 109.5 n
H22D C22B H22F 109.5 n
H22E C22B H22F 109.5 n
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 . 1.825(2) y
Ti1 O4 . 1.848(2) y
Ti1 O5 . 1.878(2) y
Ti1 O1 . 2.031(2) y
Ti1 O2 . 2.082(2) y
Ti1 N1 . 2.380(3) y
Ti2 O10 . 1.843(2) y
Ti2 O9 . 1.859(2) y
Ti2 O2 . 1.988(2) y
Ti2 O7 . 1.992(2) y
Ti2 O1 . 2.057(2) y
Ti2 O6 . 2.061(2) y
Ti3 O8 . 1.816(2) y
Ti3 O11 . 1.854(2) y
Ti3 O12 . 1.873(2) y
Ti3 O6 . 2.027(2) y
Ti3 O7 . 2.084(2) y
Ti3 N2 . 2.401(2) y
O1 C1 . 1.431(3) n
O2 C4 . 1.439(3) n
O3 C7 . 1.422(4) n
O4 C10 . 1.418(4) n
O5 C13 . 1.404(4) n
O6 C6 . 1.427(3) n
O7 C3 . 1.435(4) n
O8 C9 . 1.429(4) n
O9 C15 . 1.436(4) n
O10 C17 . 1.429(4) n
O11 C18 . 1.408(4) n
O12 C21 . 1.413(4) n
N1 C12B . 1.422(13) n
N1 C14B . 1.446(15) n
N1 C11A . 1.460(5) n
N1 C14A . 1.485(5) n
N1 C12A . 1.516(5) n
N1 C11B . 1.601(13) n
N2 C20B . 1.428(8) n
N2 C19A . 1.448(8) n
N2 C19B . 1.468(8) n
N2 C22A . 1.489(8) n
N2 C22B . 1.490(8) n
N2 C20A . 1.536(8) n
C1 C2 . 1.524(4) n
C1 H1A . 0.9900 n
C1 H1B . 0.9900 n
C2 C3 . 1.520(5) n
C2 H2A . 0.9900 n
C2 H2B . 0.9900 n
C3 H3A . 0.9900 n
C3 H3B . 0.9900 n
C4 C5 . 1.516(5) n
C4 H4A . 0.9900 n
C4 H4B . 0.9900 n
C5 C6 . 1.519(4) n
C5 H5A . 0.9900 n
C5 H5B . 0.9900 n
C6 H6A . 0.9900 n
C6 H6B . 0.9900 n
C7 C8 . 1.525(5) n
C7 H7A . 0.9900 n
C7 H7B . 0.9900 n
C8 C9 . 1.514(5) n
C8 H8A . 0.9900 n
C8 H8B . 0.9900 n
C9 H9A . 0.9900 n
C9 H9B . 0.9900 n
C10 C11B . 1.309(14) n
C10 C11A . 1.536(6) n
C10 H10A . 0.9900 n
C10 H10B . 0.9900 n
C13 C12A . 1.479(6) n
C13 C12B . 1.568(16) n
C13 H13A . 0.9900 n
C13 H13B . 0.9900 n
C15 C16 . 1.510(5) n
C15 H15A . 0.9900 n
C15 H15B . 0.9900 n
C16 C17 . 1.506(5) n
C16 H16A . 0.9900 n
C16 H16B . 0.9900 n
C17 H17A . 0.9900 n
C17 H17B . 0.9900 n
C18 C19B . 1.421(9) n
C18 C19A . 1.480(9) n
C18 H18A . 0.9900 n
C18 H18B . 0.9900 n
C21 C20B . 1.405(9) n
C21 C20A . 1.458(8) n
C21 H21A . 0.9900 n
C21 H21B . 0.9900 n
C11A H11A . 0.9900 n
C11A H11B . 0.9900 n
C12A H12A . 0.9900 n
C12A H12B . 0.9900 n
C14A H14A . 0.9800 n
C14A H14B . 0.9800 n
C14A H14C . 0.9800 n
C19A H19A . 0.9900 n
C19A H19B . 0.9900 n
C20A H20A . 0.9900 n
C20A H20B . 0.9900 n
C22A H22A . 0.9800 n
C22A H22B . 0.9800 n
C22A H22C . 0.9800 n
C11B H11C . 0.9900 n
C11B H11D . 0.9900 n
C12B H12C . 0.9900 n
C12B H12D . 0.9900 n
C14B H14D . 0.9800 n
C14B H14E . 0.9800 n
C14B H14F . 0.9800 n
C19B H19C . 0.9900 n
C19B H19D . 0.9900 n
C20B H20C . 0.9900 n
C20B H20D . 0.9900 n
C22B H22D . 0.9800 n
C22B H22E . 0.9800 n
C22B H22F . 0.9800 n
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_publ_flag
O3 Ti1 O1 C1 -91.6(2) n
O4 Ti1 O1 C1 137.7(3) n
O5 Ti1 O1 C1 3.5(2) n
O2 Ti1 O1 C1 166.3(2) n
N1 Ti1 O1 C1 79.6(2) n
O3 Ti1 O1 Ti2 92.89(11) n
O4 Ti1 O1 Ti2 -37.8(3) n
O5 Ti1 O1 Ti2 -172.02(10) n
O2 Ti1 O1 Ti2 -9.14(8) n
N1 Ti1 O1 Ti2 -95.91(10) n
O10 Ti2 O1 C1 -118.4(3) n
O9 Ti2 O1 C1 -47.3(2) n
O2 Ti2 O1 C1 -166.4(2) n
O7 Ti2 O1 C1 45.0(2) n
O6 Ti2 O1 C1 114.1(2) n
O10 Ti2 O1 Ti1 57.5(3) n
O9 Ti2 O1 Ti1 128.64(11) n
O2 Ti2 O1 Ti1 9.50(9) n
O7 Ti2 O1 Ti1 -139.10(10) n
O6 Ti2 O1 Ti1 -69.98(10) n
O10 Ti2 O2 C4 35.1(2) n
O9 Ti2 O2 C4 125.7(2) n
O7 Ti2 O2 C4 -102.5(2) n
O1 Ti2 O2 C4 -160.3(2) n
O6 Ti2 O2 C4 -49.2(2) n
O10 Ti2 O2 Ti1 -173.87(10) n
O9 Ti2 O2 Ti1 -83.29(12) n
O7 Ti2 O2 Ti1 48.48(18) n
O1 Ti2 O2 Ti1 -9.31(8) n
O6 Ti2 O2 Ti1 101.83(10) n
O3 Ti1 O2 C4 65.9(2) n
O4 Ti1 O2 C4 -32.7(2) n
O5 Ti1 O2 C4 -158.1(2) n
O1 Ti1 O2 C4 158.6(2) n
N1 Ti1 O2 C4 -109.8(2) n
O3 Ti1 O2 Ti2 -83.19(11) n
O4 Ti1 O2 Ti2 178.12(10) n
O5 Ti1 O2 Ti2 52.7(2) n
O1 Ti1 O2 Ti2 9.50(9) n
N1 Ti1 O2 Ti2 101.06(10) n
O4 Ti1 O3 C7 -149.2(2) n
O5 Ti1 O3 C7 -42.7(2) n
O1 Ti1 O3 C7 49.2(2) n
O2 Ti1 O3 C7 119.9(2) n
N1 Ti1 O3 C7 -81.6(5) n
O3 Ti1 O4 C10 -179.1(2) n
O5 Ti1 O4 C10 83.3(2) n
O1 Ti1 O4 C10 -48.7(4) n
O2 Ti1 O4 C10 -75.4(2) n
N1 Ti1 O4 C10 11.9(2) n
O3 Ti1 O5 C13 -173.8(3) n
O4 Ti1 O5 C13 -73.4(3) n
O1 Ti1 O5 C13 88.8(3) n
O2 Ti1 O5 C13 48.9(4) n
N1 Ti1 O5 C13 -1.3(3) n
O8 Ti3 O6 C6 -92.4(2) n
O11 Ti3 O6 C6 139.9(3) n
O12 Ti3 O6 C6 3.6(2) n
O7 Ti3 O6 C6 164.9(2) n
N2 Ti3 O6 C6 80.1(2) n
O8 Ti3 O6 Ti2 97.58(11) n
O11 Ti3 O6 Ti2 -30.1(3) n
O12 Ti3 O6 Ti2 -166.51(10) n
O7 Ti3 O6 Ti2 -5.20(8) n
N2 Ti3 O6 Ti2 -89.98(10) n
O10 Ti2 O6 C6 -49.1(2) n
O9 Ti2 O6 C6 -122.0(3) n
O2 Ti2 O6 C6 45.8(2) n
O7 Ti2 O6 C6 -165.6(2) n
O1 Ti2 O6 C6 114.4(2) n
O10 Ti2 O6 Ti3 121.90(10) n
O9 Ti2 O6 Ti3 49.0(3) n
O2 Ti2 O6 Ti3 -143.21(9) n
O7 Ti2 O6 Ti3 5.40(8) n
O1 Ti2 O6 Ti3 -74.65(10) n
O10 Ti2 O7 C3 126.7(2) n
O9 Ti2 O7 C3 37.4(2) n
O2 Ti2 O7 C3 -100.1(2) n
O1 Ti2 O7 C3 -46.9(2) n
O6 Ti2 O7 C3 -157.8(2) n
O10 Ti2 O7 Ti3 -80.69(12) n
O9 Ti2 O7 Ti3 -170.00(10) n
O2 Ti2 O7 Ti3 52.45(17) n
O1 Ti2 O7 Ti3 105.66(10) n
O6 Ti2 O7 Ti3 -5.26(8) n
O8 Ti3 O7 C3 65.2(2) n
O11 Ti3 O7 C3 -32.7(2) n
O12 Ti3 O7 C3 -156.7(2) n
O6 Ti3 O7 C3 156.7(2) n
N2 Ti3 O7 C3 -108.8(2) n
O8 Ti3 O7 Ti2 -86.05(11) n
O11 Ti3 O7 Ti2 176.02(10) n
O12 Ti3 O7 Ti2 52.0(2) n
O6 Ti3 O7 Ti2 5.39(9) n
N2 Ti3 O7 Ti2 99.94(10) n
O11 Ti3 O8 C9 -148.5(2) n
O12 Ti3 O8 C9 -42.3(3) n
O6 Ti3 O8 C9 49.4(3) n
O7 Ti3 O8 C9 120.4(2) n
N2 Ti3 O8 C9 -90.3(5) n
O10 Ti2 O9 C15 -22.5(2) n
O2 Ti2 O9 C15 -116.8(2) n
O7 Ti2 O9 C15 90.5(2) n
O1 Ti2 O9 C15 177.3(2) n
O6 Ti2 O9 C15 49.7(4) n
O9 Ti2 O10 C17 -5.2(3) n
O2 Ti2 O10 C17 110.0(3) n
O7 Ti2 O10 C17 -96.8(3) n
O1 Ti2 O10 C17 65.2(4) n
O6 Ti2 O10 C17 -163.8(3) n
O8 Ti3 O11 C18 179.1(3) n
O12 Ti3 O11 C18 80.9(3) n
O6 Ti3 O11 C18 -53.5(4) n
O7 Ti3 O11 C18 -76.8(3) n
N2 Ti3 O11 C18 9.4(3) n
O8 Ti3 O12 C21 -176.0(3) n
O11 Ti3 O12 C21 -76.1(3) n
O6 Ti3 O12 C21 87.8(3) n
O7 Ti3 O12 C21 44.7(4) n
N2 Ti3 O12 C21 -4.9(3) n
O3 Ti1 N1 C12B 17.8(9) n
O4 Ti1 N1 C12B 87.4(7) n
O5 Ti1 N1 C12B -22.4(7) n
O1 Ti1 N1 C12B -113.6(7) n
O2 Ti1 N1 C12B 176.9(7) n
O3 Ti1 N1 C14B 151.1(9) n
O4 Ti1 N1 C14B -139.2(8) n
O5 Ti1 N1 C14B 111.0(8) n
O1 Ti1 N1 C14B 19.8(8) n
O2 Ti1 N1 C14B -49.7(8) n
O3 Ti1 N1 C11A -53.9(6) n
O4 Ti1 N1 C11A 15.8(2) n
O5 Ti1 N1 C11A -94.1(3) n
O1 Ti1 N1 C11A 174.8(2) n
O2 Ti1 N1 C11A 105.3(2) n
O3 Ti1 N1 C14A -178.9(5) n
O4 Ti1 N1 C14A -109.3(3) n
O5 Ti1 N1 C14A 140.9(3) n
O1 Ti1 N1 C14A 49.7(3) n
O2 Ti1 N1 C14A -19.8(3) n
O3 Ti1 N1 C12A 61.5(6) n
O4 Ti1 N1 C12A 131.2(3) n
O5 Ti1 N1 C12A 21.3(2) n
O1 Ti1 N1 C12A -69.9(2) n
O2 Ti1 N1 C12A -139.4(2) n
O3 Ti1 N1 C11B -94.6(7) n
O4 Ti1 N1 C11B -25.0(6) n
O5 Ti1 N1 C11B -134.8(6) n
O1 Ti1 N1 C11B 134.0(6) n
O2 Ti1 N1 C11B 64.5(6) n
O8 Ti3 N2 C20B 66.5(8) n
O11 Ti3 N2 C20B 126.7(6) n
O12 Ti3 N2 C20B 17.0(6) n
O6 Ti3 N2 C20B -73.4(6) n
O7 Ti3 N2 C20B -143.3(6) n
O8 Ti3 N2 C19A -83.9(7) n
O11 Ti3 N2 C19A -23.7(5) n
O12 Ti3 N2 C19A -133.4(5) n
O6 Ti3 N2 C19A 136.1(5) n
O7 Ti3 N2 C19A 66.3(5) n
O8 Ti3 N2 C19B -50.0(8) n
O11 Ti3 N2 C19B 10.2(6) n
O12 Ti3 N2 C19B -99.5(6) n
O6 Ti3 N2 C19B 170.1(6) n
O7 Ti3 N2 C19B 100.2(6) n
O8 Ti3 N2 C22A 152.8(7) n
O11 Ti3 N2 C22A -147.1(5) n
O12 Ti3 N2 C22A 103.3(5) n
O6 Ti3 N2 C22A 12.8(5) n
O7 Ti3 N2 C22A -57.1(5) n
O8 Ti3 N2 C22B -170.5(8) n
O11 Ti3 N2 C22B -110.3(7) n
O12 Ti3 N2 C22B 140.0(7) n
O6 Ti3 N2 C22B 49.5(6) n
O7 Ti3 N2 C22B -20.4(6) n
O8 Ti3 N2 C20A 32.9(7) n
O11 Ti3 N2 C20A 93.0(4) n
O12 Ti3 N2 C20A -16.7(4) n
O6 Ti3 N2 C20A -107.1(4) n
O7 Ti3 N2 C20A -177.0(4) n
Ti1 O1 C1 C2 127.6(2) n
Ti2 O1 C1 C2 -57.4(3) n
O1 C1 C2 C3 61.5(3) y
Ti2 O7 C3 C2 63.5(3) n
Ti3 O7 C3 C2 -84.9(3) n
C1 C2 C3 O7 -64.9(4) y
Ti2 O2 C4 C5 66.0(3) n
Ti1 O2 C4 C5 -80.5(3) n
O2 C4 C5 C6 -64.7(3) y
Ti3 O6 C6 C5 134.4(2) n
Ti2 O6 C6 C5 -56.6(3) n
C4 C5 C6 O6 59.8(4) y
Ti1 O3 C7 C8 -157.4(2) n
O3 C7 C8 C9 59.7(4) y
Ti3 O8 C9 C8 -153.5(2) n
C7 C8 C9 O8 57.3(4) y
Ti1 O4 C10 C11B 9.7(9) n
Ti1 O4 C10 C11A -36.7(4) n
Ti1 O5 C13 C12A -20.4(5) n
Ti1 O5 C13 C12B 22.9(7) n
Ti2 O9 C15 C16 58.7(3) n
O9 C15 C16 C17 -65.4(4) y
Ti2 O10 C17 C16 -5.3(5) n
C15 C16 C17 O10 40.3(4) y
Ti3 O11 C18 C19B -28.4(7) n
Ti3 O11 C18 C19A 7.5(7) n
Ti3 O12 C21 C20B -9.3(8) n
Ti3 O12 C21 C20A 27.7(6) n
C12B N1 C11A C10 -136.0(7) n
C14B N1 C11A C10 116.0(9) n
C14A N1 C11A C10 92.9(4) n
C12A N1 C11A C10 -146.3(3) n
C11B N1 C11A C10 48.9(8) n
Ti1 N1 C11A C10 -36.0(4) n
C11B C10 C11A N1 -61.1(8) n
O4 C10 C11A N1 47.0(4) n
O5 C13 C12A N1 38.9(5) n
C11A N1 C12A C13 74.7(4) n
C14A N1 C12A C13 -162.6(3) n
Ti1 N1 C12A C13 -36.7(4) n
C22A N2 C19A C18 163.1(7) n
C22B N2 C19A C18 149.9(9) n
C20A N2 C19A C18 -76.9(8) n
Ti3 N2 C19A C18 33.5(8) n
O11 C18 C19A N2 -30.5(9) n
O12 C21 C20A N2 -40.7(7) n
C19A N2 C20A C21 144.4(6) n
C19B N2 C20A C21 135.4(7) n
C22A N2 C20A C21 -94.2(7) n
Ti3 N2 C20A C21 33.8(6) n
O4 C10 C11B N1 -35.7(12) n
C12B N1 C11B C10 -70.2(12) n
C14B N1 C11B C10 163.0(11) n
Ti1 N1 C11B C10 38.1(10) n
C14B N1 C12B C13 -96.6(11) n
C11B N1 C12B C13 142.7(9) n
Ti1 N1 C12B C13 38.8(10) n
O5 C13 C12B N1 -41.8(11) n
O11 C18 C19B N2 36.1(11) n
C20B N2 C19B C18 -135.3(8) n
Ti3 N2 C19B C18 -27.2(10) n
O12 C21 C20B N2 28.1(12) n
C19B N2 C20B C21 80.8(11) n
C22B N2 C20B C21 -155.1(9) n
Ti3 N2 C20B C21 -28.8(11) n
