#------------------------------------------------------------------------------
#$Date: 2022-02-16 01:53:29 +0200 (Wed, 16 Feb 2022) $
#$Revision: 272980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709489.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_7709489
loop_
_publ_author_name
'Gao, Chang'
'Liu, Caiyun'
'Said, Amir'
'Niu, Huihui'
'Wang, Dexin'
'Wang, Guo'
'Tung, Chen-Ho'
'Wang, Yifeng'
_publ_section_title
;
 Syntheses, structures and ligand binding modes of titanium-oxide
 complexes of 2-picolinate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04170C
_journal_year                    2022
_chemical_formula_moiety         'C56 H96 N4 O48 Ti17'
_chemical_formula_sum            'C56 H96 N4 O48 Ti17'
_chemical_formula_weight         2407.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.466(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1453(18)
_cell_length_b                   25.9558(14)
_cell_length_c                   14.178(2)
_cell_measurement_reflns_used    3589
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      72.2260
_cell_measurement_theta_min      3.3290
_cell_volume                     4810.4(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.824
_diffrn_measured_fraction_theta_max 0.738
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  66.00   1.00   11.83    --  106.49 -57.00 -90.00   32
  2  ω     35.00  66.00   1.00   11.83    --  106.49 -57.00-120.00   31
  3  ω     37.00 106.00   1.00   11.83    --  106.49-125.00-150.00   69
  4  ω     39.00  85.00   1.00   11.83    --  106.49-134.00  29.00   46
  5  ω     37.00  66.00   1.00   11.83    --  106.49 -57.00  60.00   29
  6  ω    -27.00  27.00   1.00    4.05    --  -48.20  19.00-150.00   54
  7  ω    -78.00 -19.00   1.00   11.83    --  -86.25 103.00-155.00   59
  8  ω   -120.00 -37.00   1.00    4.05    --  -48.20 -21.00-111.00   83
  9  ω   -147.00 -74.00   1.00   11.83    --  -86.25 -21.00-111.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0545305000
_diffrn_orient_matrix_UB_12      0.0148197000
_diffrn_orient_matrix_UB_13      -0.1132351000
_diffrn_orient_matrix_UB_21      0.1010175000
_diffrn_orient_matrix_UB_22      -0.0076137000
_diffrn_orient_matrix_UB_23      -0.0157585000
_diffrn_orient_matrix_UB_31      -0.0278238000
_diffrn_orient_matrix_UB_32      -0.0569380000
_diffrn_orient_matrix_UB_33      -0.0273316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.824
_diffrn_reflns_Laue_measured_fraction_max 0.738
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15616
_diffrn_reflns_point_group_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.110
_diffrn_reflns_theta_min         3.381
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       needle
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1802P)²+27.5065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2870
_refine_ls_wR_factor_ref         0.3121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5265
_reflns_number_total             7758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04170c2.cif
_cod_data_source_block           ti17pa4
_cod_original_cell_volume        4810.3(11)
_cod_database_code               7709489
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'Ti O C N'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.889
_shelx_estimated_absorpt_t_min   0.531
_reflns_odcompleteness_completeness 83.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O21-C23B = C23B-C24
 1.45 with sigma of 0.02
 C26_$1-C26
 2.35 with sigma of 0.02
 O27-C28
 2.35 with sigma of 0.001
 C26_$1-C25_$1 = O20-C25_$1
 1.45 with sigma of 0.02
 C28-C27
 1.45 with sigma of 0.01
 O20-C26_$1
 2.35 with sigma of 0.02
 O27-C27
 1.45 with sigma of 0.01
 O21-C23A = C23A-C24
 1.45 with sigma of 0.02
 O26-C30A
 2.35 with sigma of 0.02
 C14-O19
 2.35 with sigma of 0.02
 C14-C13
 1.45 with sigma of 0.02
 O23-C19
 1.45 with sigma of 0.02
 C20-C19
 1.45 with sigma of 0.02
 O24-C18
 2.35 with sigma of 0.02
 C17-C18
 1.45 with sigma of 0.02
 O24-C17
 1.45 with sigma of 0.02
 O26-C29
 1.45 with sigma of 0.02
 O26-C30B
 2.35 with sigma of 0.02
 C29-C30B
 1.45 with sigma of 0.02
 O21-C24
 2.35 with sigma of 0.02
 O21-C23A = C23A-C24 = C23B-C24 = O21-C23B
 1.45 with sigma of 0.02
 O22-C22A
 2.35 with sigma of 0.02
 C22A-C21
 1.45 with sigma of 0.02
 O22-C21
 1.45 with sigma of 0.02
 C31-C32
 1.45 with sigma of 0.02
 C18-C17
 1.45 with sigma of 0.02
 C30B-C29
 1.45 with sigma of 0.02
 C30A-C29
 1.45 with sigma of 0.02
 C16-C15 = O25-C15
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O20 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O27 \\sim C27 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O21 \\sim C23B \\sim C24: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O21 \\sim C23A \\sim C24: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O19 \\sim C13 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O26 \\sim C29 \\sim C30A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O28 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O22 \\sim C21 \\sim C22B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O23 \\sim C19 \\sim C20: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O24 \\sim C17 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O26 \\sim C29 \\sim C30B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O21 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O25 \\sim C15 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O22 \\sim C21 \\sim C22A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Others
 Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(1)
 Sof(H29C)=Sof(H29D)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=FVAR(1)
 Fixed Sof: C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) H15A(0.5) H15B(0.5) H16A(0.5) H16B(0.5) H16C(0.5) H17A(0.5)
 H17B(0.5) H18B(0.5) H18C(0.5) H21A(0.5) H21B(0.5) H21C(0.5) H21D(0.5)
 C22A(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C22B(0.5) H22D(0.5) H22E(0.5)
 H22F(0.5) C23A(0.5) H23A(0.5) H23B(0.5) C23B(0.5) H23C(0.5) H23D(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5) H24D(0.5) H24E(0.5) H24F(0.5) C26(0.5) H26A(0.5)
 H26B(0.5) H26C(0.5) C25(0.5) H25A(0.5) H25B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,
 H21B), C21(H21C,H21D), C23A(H23A,H23B), C23B(H23C,H23D), C27(H27A,H27B),
 C29(H29A,H29B), C29(H29C,H29D), C31(H31A,H31B), C25(H25A,H25B)
5.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C22A(H22A,H22B,H22C), C22B(H22D,
 H22E,H22F), C24(H24A,H24B,H24C), C24(H24D,H24E,H24F), C28(H28A,H28B,H28C),
 C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.667
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.70047(16) 0.63807(6) 0.53373(15) 0.0469(5) Uani 1 1 d . . . . .
Ti2 Ti 0.55112(16) 0.63923(6) 0.09126(15) 0.0462(5) Uani 1 1 d . . . . .
Ti3 Ti 0.60830(15) 0.61444(6) 0.31125(15) 0.0433(5) Uani 1 1 d . . . . .
Ti4 Ti 0.48664(15) 0.68211(6) 0.42784(16) 0.0449(5) Uani 1 1 d . . . . .
Ti5 Ti 0.40179(15) 0.68216(6) 0.17608(16) 0.0463(5) Uani 1 1 d . . . . .
Ti6 Ti 0.5576(2) 0.7500 0.0468(2) 0.0446(6) Uani 1 2 d S T P . .
Ti7 Ti 0.76611(15) 0.68551(6) 0.19173(16) 0.0453(5) Uani 1 1 d . . . . .
Ti8 Ti 0.85535(15) 0.68600(6) 0.46053(16) 0.0475(5) Uani 1 1 d . . . . .
Ti9 Ti 0.7358(2) 0.7500 0.5798(2) 0.0449(6) Uani 1 2 d S T P . .
Ti10 Ti 0.62708(18) 0.7500 0.31371(19) 0.0357(5) Uani 1 2 d S T P . .
O1 O 0.4535(7) 0.6219(3) -0.0476(7) 0.063(2) Uani 1 1 d . . . . .
O2 O 0.4085(9) 0.5775(4) -0.1929(8) 0.092(3) Uani 1 1 d . . . . .
O3 O 0.7772(7) 0.5746(3) 0.5926(7) 0.063(2) Uani 1 1 d . . . . .
O4 O 0.8630(8) 0.5265(3) 0.7294(8) 0.085(3) Uani 1 1 d . . . . .
O5 O 0.6708(5) 0.6369(2) 0.2155(5) 0.0422(16) Uani 1 1 d . . . . .
O6 O 0.4875(5) 0.6159(2) 0.1816(6) 0.0483(17) Uani 1 1 d . . . . .
O7 O 0.6368(6) 0.6875(2) 0.0553(6) 0.0488(18) Uani 1 1 d . . . . .
O8 O 0.4781(5) 0.7002(2) 0.0907(6) 0.0456(16) Uani 1 1 d . . . . .
O9 O 0.7383(6) 0.6384(2) 0.4191(6) 0.0465(16) Uani 1 1 d . . . . .
O10 O 0.8141(5) 0.6878(2) 0.5825(6) 0.0442(16) Uani 1 1 d . . . . .
O11 O 0.6235(6) 0.6995(2) 0.5299(6) 0.0460(17) Uani 1 1 d . . . . .
O12 O 0.5723(5) 0.6161(2) 0.4339(5) 0.0439(16) Uani 1 1 d . . . . .
O13 O 0.8433(6) 0.6905(2) 0.3269(6) 0.0510(18) Uani 1 1 d . . . . .
O14 O 0.3714(8) 0.7500 0.1847(9) 0.054(3) Uani 1 2 d S T P . .
O15 O 0.4514(8) 0.7500 0.4154(9) 0.047(2) Uani 1 2 d S T P . .
O16 O 0.5484(5) 0.6934(2) 0.3083(5) 0.0404(15) Uani 1 1 d . . . . .
O17 O 0.7449(7) 0.7500 0.4285(7) 0.040(2) Uani 1 2 d S T P . .
O18 O 0.6694(7) 0.7500 0.2087(7) 0.039(2) Uani 1 2 d S T P . .
O19 O 0.9404(7) 0.7500 0.5077(10) 0.058(3) Uani 1 2 d DS TU P . .
O20 O 0.7643(10) 0.7500 0.7139(9) 0.068(3) Uani 1 2 d DS TU P . .
O21 O 0.4286(7) 0.6605(3) 0.5112(7) 0.069(2) Uani 1 1 d D U . . .
O22 O 0.3774(6) 0.6557(2) 0.2979(6) 0.0546(18) Uani 1 1 d D U . . .
O23 O 0.2864(6) 0.6587(3) 0.0792(7) 0.069(2) Uani 1 1 d D U . . .
O24 O 0.4882(10) 0.7500 -0.0854(10) 0.073(3) Uani 1 2 d DS TU P . .
O25 O 0.8166(10) 0.7500 0.1455(10) 0.065(3) Uani 1 2 d DS TU P . .
O26 O 0.8384(6) 0.6406(3) 0.1501(7) 0.059(2) Uani 1 1 d D U . . .
O27 O 0.9554(7) 0.6404(3) 0.5133(8) 0.078(3) Uani 1 1 d D U . . .
O28 O 0.6295(7) 0.5464(2) 0.3167(6) 0.061(2) Uani 1 1 d . U . . .
N1 N 0.6916(8) 0.6288(3) 0.6884(8) 0.060(3) Uani 1 1 d . . . . .
N2 N 0.6068(7) 0.5650(3) 0.0511(8) 0.052(2) Uani 1 1 d . . . . .
C1 C 0.6454(11) 0.6580(4) 0.7346(11) 0.068(3) Uani 1 1 d . . . . .
H1 H 0.5992 0.6833 0.6941 0.081 Uiso 1 1 calc R U . . .
C2 C 0.6577(12) 0.6551(5) 0.8339(12) 0.072(4) Uani 1 1 d . . . . .
H2 H 0.6224 0.6781 0.8613 0.086 Uiso 1 1 calc R U . . .
C3 C 0.7211(12) 0.6190(6) 0.8929(12) 0.079(4) Uani 1 1 d . . . . .
H3 H 0.7321 0.6160 0.9630 0.095 Uiso 1 1 calc R U . . .
C4 C 0.7720(12) 0.5851(6) 0.8471(11) 0.080(4) Uani 1 1 d . . . . .
H4 H 0.8158 0.5584 0.8856 0.096 Uiso 1 1 calc R U . . .
C5 C 0.7553(10) 0.5925(4) 0.7455(10) 0.060(3) Uani 1 1 d . . . . .
C6 C 0.8025(10) 0.5610(4) 0.6897(9) 0.060(3) Uani 1 1 d . . . . .
C7 C 0.6858(10) 0.5368(4) 0.1100(10) 0.059(3) Uani 1 1 d . . . . .
H7 H 0.7235 0.5476 0.1782 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7146(11) 0.4919(4) 0.0740(12) 0.072(4) Uani 1 1 d . . . . .
H8 H 0.7719 0.4725 0.1169 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6585(12) 0.4756(4) -0.0256(13) 0.075(4) Uani 1 1 d . . . . .
H9 H 0.6763 0.4448 -0.0511 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5765(12) 0.5051(4) -0.0866(12) 0.067(4) Uani 1 1 d . . . . .
H10 H 0.5379 0.4953 -0.1552 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5512(10) 0.5499(4) -0.0456(9) 0.055(3) Uani 1 1 d . . . . .
C12 C 0.4631(11) 0.5848(4) -0.1029(11) 0.068(3) Uani 1 1 d . . . . .
C13 C 1.0499(15) 0.754(3) 0.5471(19) 0.084(6) Uani 0.5 1 d D U P A -1
H13A H 1.0808 0.7203 0.5763 0.101 Uiso 0.5 1 calc R U P A -1
H13B H 1.0733 0.7801 0.6019 0.101 Uiso 0.5 1 calc R U P A -1
C14 C 1.082(2) 0.7683(12) 0.464(3) 0.107(9) Uani 0.5 1 d D U P A -1
H14A H 1.0393 0.7503 0.4019 0.160 Uiso 0.5 1 calc R U P A -1
H14B H 1.1537 0.7588 0.4826 0.160 Uiso 0.5 1 calc R U P A -1
H14C H 1.0740 0.8056 0.4534 0.160 Uiso 0.5 1 calc R U P A -1
C15 C 0.8722(17) 0.7500 0.0793(17) 0.085(4) Uani 1 2 d DS TU P . .
H15A H 0.8548 0.7190 0.0352 0.102 Uiso 0.5 1 calc R U P . .
H15B H 0.8548 0.7810 0.0352 0.102 Uiso 0.5 1 calc R U P . .
C16 C 0.9788(19) 0.7500 0.143(2) 0.122(7) Uani 1 2 d DS TU P . .
H16A H 0.9893 0.7314 0.2066 0.183 Uiso 0.5 1 calc R U P B -1
H16B H 1.0027 0.7856 0.1594 0.183 Uiso 0.5 1 calc R U P B -1
H16C H 1.0175 0.7330 0.1075 0.183 Uiso 0.5 1 calc R U P B -1
C17 C 0.4010(17) 0.7500 -0.1760(16) 0.115(6) Uani 1 2 d DS TU P . .
H17A H 0.4017 0.7191 -0.2167 0.138 Uiso 0.5 1 calc R U P . .
H17B H 0.4017 0.7809 -0.2167 0.138 Uiso 0.5 1 calc R U P . .
C18 C 0.3093(15) 0.7500 -0.155(3) 0.181(12) Uani 1 2 d DS TU P . .
H18A H 0.2495 0.7500 -0.2195 0.271 Uiso 0.5 1 calc R U P C -1
H18B H 0.3080 0.7192 -0.1156 0.271 Uiso 0.5 1 calc R U P C -1
H18C H 0.3080 0.7808 -0.1156 0.271 Uiso 0.5 1 calc R U P C -1
C19 C 0.1956(14) 0.6745(7) -0.0023(15) 0.125(5) Uani 1 1 d D U . . .
H19A H 0.1400 0.6777 0.0236 0.150 Uiso 1 1 calc R U . . .
H19B H 0.2069 0.7090 -0.0258 0.150 Uiso 1 1 calc R U . . .
C20 C 0.164(2) 0.6406(10) -0.086(2) 0.207(11) Uani 1 1 d D U . . .
H20A H 0.1012 0.6538 -0.1389 0.311 Uiso 1 1 calc R U . . .
H20B H 0.2178 0.6379 -0.1131 0.311 Uiso 1 1 calc R U . . .
H20C H 0.1508 0.6066 -0.0636 0.311 Uiso 1 1 calc R U . . .
C21 C 0.2936(11) 0.6240(5) 0.2991(13) 0.085(3) Uani 1 1 d D U . . .
H21A H 0.3020 0.6179 0.3708 0.102 Uiso 0.5 1 calc R U P D 1
H21B H 0.2285 0.6428 0.2649 0.102 Uiso 0.5 1 calc R U P D 1
H21C H 0.3125 0.6063 0.3657 0.102 Uiso 0.5 1 calc R U P E 2
H21D H 0.2755 0.5977 0.2445 0.102 Uiso 0.5 1 calc R U P E 2
C22A C 0.288(2) 0.5760(7) 0.250(3) 0.082(6) Uani 0.5 1 d D U P F 1
H22A H 0.2270 0.5573 0.2487 0.122 Uiso 0.5 1 calc R U P F 1
H22B H 0.3491 0.5558 0.2877 0.122 Uiso 0.5 1 calc R U P F 1
H22C H 0.2831 0.5817 0.1802 0.122 Uiso 0.5 1 calc R U P F 1
C22B C 0.206(2) 0.6597(12) 0.282(3) 0.081(7) Uani 0.5 1 d . U P F 2
H22D H 0.2051 0.6859 0.2317 0.121 Uiso 0.5 1 calc R U P F 2
H22E H 0.2139 0.6765 0.3463 0.121 Uiso 0.5 1 calc R U P F 2
H22F H 0.1420 0.6402 0.2561 0.121 Uiso 0.5 1 calc R U P F 2
C23A C 0.4053(18) 0.6334(11) 0.588(2) 0.091(5) Uani 0.5 1 d D U P G 1
H23A H 0.4564 0.6425 0.6562 0.109 Uiso 0.5 1 calc R U P G 1
H23B H 0.4096 0.5959 0.5781 0.109 Uiso 0.5 1 calc R U P G 1
C23B C 0.373(2) 0.6823(8) 0.567(3) 0.089(5) Uani 0.5 1 d D U P G 2
H23C H 0.4215 0.6946 0.6343 0.106 Uiso 0.5 1 calc R U P G 2
H23D H 0.3332 0.7124 0.5295 0.106 Uiso 0.5 1 calc R U P G 2
C24 C 0.3040(14) 0.6462(7) 0.5832(17) 0.108(4) Uani 1 1 d D U . . .
H24A H 0.2667 0.6650 0.5199 0.162 Uiso 0.5 1 calc R U P G 1
H24B H 0.3097 0.6678 0.6419 0.162 Uiso 0.5 1 calc R U P G 1
H24C H 0.2671 0.6145 0.5846 0.162 Uiso 0.5 1 calc R U P G 1
H24D H 0.2616 0.6304 0.5179 0.162 Uiso 0.5 1 calc R U P G 2
H24E H 0.2601 0.6640 0.6119 0.162 Uiso 0.5 1 calc R U P G 2
H24F H 0.3433 0.6194 0.6307 0.162 Uiso 0.5 1 calc R U P G 2
C26 C 0.902(2) 0.7055(4) 0.836(3) 0.138(11) Uani 0.5 1 d D U P H -1
H26A H 0.9629 0.7087 0.8994 0.208 Uiso 0.5 1 calc R U P H -1
H26B H 0.8537 0.6815 0.8468 0.208 Uiso 0.5 1 calc R U P H -1
H26C H 0.9222 0.6925 0.7816 0.208 Uiso 0.5 1 calc R U P H -1
C27 C 1.0171(15) 0.6071(6) 0.5961(12) 0.128(5) Uani 1 1 d D U . . .
H27A H 1.0898 0.6177 0.6206 0.153 Uiso 1 1 calc R U . . .
H27B H 0.9942 0.6097 0.6537 0.153 Uiso 1 1 calc R U . . .
C28 C 1.006(2) 0.5548(4) 0.559(2) 0.210(11) Uani 1 1 d D U . . .
H28A H 0.9339 0.5474 0.5201 0.315 Uiso 1 1 calc R U . . .
H28B H 1.0326 0.5311 0.6174 0.315 Uiso 1 1 calc R U . . .
H28C H 1.0451 0.5503 0.5155 0.315 Uiso 1 1 calc R U . . .
C29 C 0.9226(11) 0.6069(5) 0.1775(12) 0.086(3) Uani 1 1 d D U . . .
H29A H 0.9804 0.6255 0.1698 0.103 Uiso 0.80(3) 1 calc R U P I 5
H29B H 0.9043 0.5779 0.1283 0.103 Uiso 0.80(3) 1 calc R U P I 5
H29C H 0.9043 0.5742 0.2022 0.103 Uiso 0.20(3) 1 calc R U P I 6
H29D H 0.9806 0.6223 0.2345 0.103 Uiso 0.20(3) 1 calc R U P I 6
C30A C 0.9570(15) 0.5861(8) 0.2778(14) 0.097(6) Uani 0.80(3) 1 d D U P I 5
H30A H 0.8987 0.5716 0.2901 0.146 Uiso 0.80(3) 1 calc R U P I 5
H30B H 0.9888 0.6134 0.3276 0.146 Uiso 0.80(3) 1 calc R U P I 5
H30C H 1.0073 0.5588 0.2848 0.146 Uiso 0.80(3) 1 calc R U P I 5
C30B C 0.955(5) 0.596(3) 0.095(3) 0.103(13) Uani 0.20(3) 1 d D U P I 6
H30D H 1.0294 0.5991 0.1190 0.154 Uiso 0.20(3) 1 calc R U P I 6
H30E H 0.9225 0.6201 0.0390 0.154 Uiso 0.20(3) 1 calc R U P I 6
H30F H 0.9348 0.5606 0.0706 0.154 Uiso 0.20(3) 1 calc R U P I 6
C31 C 0.6520(13) 0.5031(4) 0.3816(12) 0.081(3) Uani 1 1 d D U . . .
H31A H 0.7061 0.5121 0.4482 0.098 Uiso 1 1 calc R U . . .
H31B H 0.6780 0.4749 0.3511 0.098 Uiso 1 1 calc R U . . .
C32 C 0.5596(17) 0.4856(8) 0.397(2) 0.147(7) Uani 1 1 d D U . . .
H32A H 0.5142 0.4674 0.3361 0.221 Uiso 1 1 calc R U . . .
H32B H 0.5237 0.5155 0.4098 0.221 Uiso 1 1 calc R U . . .
H32C H 0.5795 0.4624 0.4561 0.221 Uiso 1 1 calc R U . . .
C25 C 0.8525(19) 0.7574(9) 0.8066(18) 0.101(6) Uani 0.5 1 d . U P H -1
H25A H 0.8317 0.7710 0.8610 0.121 Uiso 0.5 1 calc R U P H -1
H25B H 0.9005 0.7821 0.7955 0.121 Uiso 0.5 1 calc R U P H -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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
_geom_angle_publ_flag
O3 Ti1 N1 74.1(4) . . ?
O9 Ti1 O3 94.4(3) . . ?
O9 Ti1 O10 80.7(3) . . ?
O9 Ti1 O11 108.4(3) . . ?
O9 Ti1 O12 82.3(3) . . ?
O9 Ti1 N1 166.5(4) . . ?
O10 Ti1 O3 99.0(3) . . ?
O10 Ti1 N1 94.0(3) . . ?
O11 Ti1 O3 156.8(3) . . ?
O11 Ti1 O10 81.0(3) . . ?
O11 Ti1 N1 82.8(3) . . ?
O12 Ti1 O3 106.0(3) . . ?
O12 Ti1 O10 150.6(3) . . ?
O12 Ti1 O11 82.0(3) . . ?
O12 Ti1 N1 107.3(4) . . ?
O1 Ti2 N2 74.3(3) . . ?
O5 Ti2 O1 160.2(3) . . ?
O5 Ti2 O6 81.5(3) . . ?
O5 Ti2 O7 80.9(3) . . ?
O5 Ti2 N2 86.2(3) . . ?
O6 Ti2 O1 105.3(3) . . ?
O6 Ti2 O7 151.2(3) . . ?
O6 Ti2 N2 101.4(3) . . ?
O7 Ti2 O1 98.9(3) . . ?
O7 Ti2 N2 100.0(3) . . ?
O8 Ti2 O1 90.8(3) . . ?
O8 Ti2 O5 108.6(3) . . ?
O8 Ti2 O6 82.7(3) . . ?
O8 Ti2 O7 81.6(3) . . ?
O8 Ti2 N2 165.1(4) . . ?
O5 Ti3 O6 79.0(3) . . ?
O5 Ti3 O9 84.9(3) . . ?
O5 Ti3 O12 158.1(3) . . ?
O5 Ti3 O16 89.0(2) . . ?
O6 Ti3 O9 157.9(3) . . ?
O6 Ti3 O12 113.2(3) . . ?
O6 Ti3 O16 77.0(3) . . ?
O9 Ti3 O12 78.0(3) . . ?
O9 Ti3 O16 87.7(3) . . ?
O12 Ti3 O16 76.9(2) . . ?
O28 Ti3 O5 102.1(3) . . ?
O28 Ti3 O6 97.5(3) . . ?
O28 Ti3 O9 100.6(3) . . ?
O28 Ti3 O12 94.5(3) . . ?
O28 Ti3 O16 166.5(3) . . ?
O11 Ti4 O12 76.5(3) . . ?
O11 Ti4 O16 88.1(3) . . ?
O11 Ti4 O22 160.0(3) . . ?
O12 Ti4 O16 75.3(2) . . ?
O15 Ti4 O11 90.3(4) . . ?
O15 Ti4 O12 159.1(3) . . ?
O15 Ti4 O16 88.4(3) . . ?
O15 Ti4 O22 98.9(4) . . ?
O21 Ti4 O11 99.1(4) . . ?
O21 Ti4 O12 97.0(3) . . ?
O21 Ti4 O15 101.1(4) . . ?
O21 Ti4 O16 168.0(3) . . ?
O21 Ti4 O22 96.5(4) . . ?
O22 Ti4 O12 89.4(3) . . ?
O22 Ti4 O16 74.5(3) . . ?
O6 Ti5 O16 74.6(3) . . ?
O8 Ti5 O6 76.8(3) . . ?
O8 Ti5 O16 86.2(3) . . ?
O8 Ti5 O22 158.3(3) . . ?
O14 Ti5 O6 159.9(4) . . ?
O14 Ti5 O8 90.6(4) . . ?
O14 Ti5 O16 89.1(4) . . ?
O14 Ti5 O22 98.6(4) . . ?
O22 Ti5 O6 88.5(3) . . ?
O22 Ti5 O16 74.4(3) . . ?
O23 Ti5 O6 95.4(3) . . ?
O23 Ti5 O8 99.4(4) . . ?
O23 Ti5 O14 102.1(4) . . ?
O23 Ti5 O16 167.3(3) . . ?
O23 Ti5 O22 97.9(4) . . ?
O7 Ti6 O7 112.7(4) 4_575 . ?
O7 Ti6 O8 156.0(3) 4_575 . ?
O7 Ti6 O8 79.5(3) 4_575 4_575 ?
O7 Ti6 O8 79.5(3) . . ?
O7 Ti6 O8 156.0(3) . 4_575 ?
O7 Ti6 O18 76.8(3) . . ?
O7 Ti6 O18 76.8(3) 4_575 . ?
O8 Ti6 O8 82.2(4) 4_575 . ?
O8 Ti6 O18 86.6(3) . . ?
O8 Ti6 O18 86.6(3) 4_575 . ?
O24 Ti6 O7 98.1(3) . . ?
O24 Ti6 O7 98.1(3) . 4_575 ?
O24 Ti6 O8 100.6(4) . . ?
O24 Ti6 O8 100.6(4) . 4_575 ?
O24 Ti6 O18 170.4(5) . . ?
O5 Ti7 O7 76.1(3) . . ?
O5 Ti7 O18 88.5(2) . . ?
O5 Ti7 O25 159.3(4) . . ?
O7 Ti7 O18 74.1(3) . . ?
O13 Ti7 O5 92.3(3) . . ?
O13 Ti7 O7 159.3(3) . . ?
O13 Ti7 O18 88.8(3) . . ?
O13 Ti7 O25 98.0(5) . . ?
O25 Ti7 O7 88.4(5) . . ?
O25 Ti7 O18 73.8(3) . . ?
O26 Ti7 O5 98.9(3) . . ?
O26 Ti7 O7 96.8(3) . . ?
O26 Ti7 O13 101.9(4) . . ?
O26 Ti7 O18 166.7(4) . . ?
O26 Ti7 O25 96.6(3) . . ?
O9 Ti8 Ti9 86.1(2) . 4_575 ?
O9 Ti8 O10 77.6(3) . . ?
O9 Ti8 O17 87.9(3) . . ?
O9 Ti8 O19 161.3(3) . . ?
O10 Ti8 Ti9 34.00(17) . 4_575 ?
O10 Ti8 O17 75.3(3) . . ?
O13 Ti8 Ti9 129.7(2) . 4_575 ?
O13 Ti8 O9 89.8(3) . . ?
O13 Ti8 O10 159.0(3) . . ?
O13 Ti8 O17 87.7(3) . . ?
O13 Ti8 O19 95.7(4) . . ?
O17 Ti8 Ti9 42.0(3) . 4_575 ?
O19 Ti8 Ti9 76.7(3) . 4_575 ?
O19 Ti8 O10 91.6(4) . . ?
O19 Ti8 O17 74.5(3) . . ?
O27 Ti8 Ti9 127.4(3) . 4_575 ?
O27 Ti8 O9 98.7(4) . . ?
O27 Ti8 O10 95.7(4) . . ?
O27 Ti8 O13 102.8(4) . . ?
O27 Ti8 O17 167.5(4) . . ?
O27 Ti8 O19 97.5(4) . . ?
Ti9 Ti9 Ti1 0(10) 4_575 4_575 ?
Ti9 Ti9 O10 0(10) 4_575 . ?
Ti9 Ti9 O10 0(10) 4_575 4_575 ?
Ti9 Ti9 O11 0(10) 4_575 . ?
Ti9 Ti9 O11 0(10) 4_575 4_575 ?
Ti9 Ti9 O17 0(10) 4_575 . ?
Ti9 Ti9 O20 0(10) 4_575 . ?
O10 Ti9 Ti1 40.8(2) 4_575 4_575 ?
O10 Ti9 Ti1 149.2(2) . 4_575 ?
O10 Ti9 O10 111.8(4) . 4_575 ?
O10 Ti9 O11 80.2(3) . . ?
O10 Ti9 O11 158.7(3) . 4_575 ?
O10 Ti9 O11 80.2(3) 4_575 4_575 ?
O10 Ti9 O11 158.7(3) 4_575 . ?
O10 Ti9 O17 77.0(3) . . ?
O10 Ti9 O17 77.0(3) 4_575 . ?
O11 Ti9 Ti1 39.44(19) 4_575 4_575 ?
O11 Ti9 Ti1 121.7(2) . 4_575 ?
O11 Ti9 O11 83.3(4) . 4_575 ?
O11 Ti9 O17 89.4(3) . . ?
O11 Ti9 O17 89.4(3) 4_575 . ?
O17 Ti9 Ti1 81.57(8) . 4_575 ?
O20 Ti9 Ti1 100.61(8) . 4_575 ?
O20 Ti9 O10 94.8(3) . 4_575 ?
O20 Ti9 O10 94.8(3) . . ?
O20 Ti9 O11 101.9(4) . . ?
O20 Ti9 O11 101.9(4) . 4_575 ?
O20 Ti9 O17 164.9(5) . . ?
O16 Ti10 O16 107.0(4) 4_575 . ?
O16 Ti10 O17 111.7(3) . . ?
O16 Ti10 O17 111.7(3) 4_575 . ?
O18 Ti10 O16 110.7(3) . 4_575 ?
O18 Ti10 O16 110.7(3) . . ?
O18 Ti10 O17 104.9(4) . . ?
C12 O1 Ti2 125.7(9) . . ?
C6 O3 Ti1 123.1(7) . . ?
Ti2 O5 Ti3 99.8(3) . . ?
Ti2 O5 Ti7 104.1(3) . . ?
Ti7 O5 Ti3 145.6(4) . . ?
Ti2 O6 Ti3 99.6(3) . . ?
Ti2 O6 Ti5 97.4(3) . . ?
Ti3 O6 Ti5 109.5(3) . . ?
Ti2 O7 Ti6 98.7(3) . . ?
Ti2 O7 Ti7 98.8(3) . . ?
Ti6 O7 Ti7 110.9(3) . . ?
Ti2 O8 Ti5 103.1(3) . . ?
Ti2 O8 Ti6 100.0(3) . . ?
Ti5 O8 Ti6 150.4(4) . . ?
Ti1 O9 Ti3 100.2(3) . . ?
Ti1 O9 Ti8 103.1(3) . . ?
Ti8 O9 Ti3 148.3(4) . . ?
Ti1 O10 Ti8 98.5(3) . . ?
Ti9 O10 Ti1 98.9(3) 4_575 . ?
Ti9 O10 Ti1 98.9(3) . . ?
Ti9 O10 Ti8 110.5(3) . . ?
Ti9 O10 Ti8 110.5(3) 4_575 . ?
Ti9 O10 Ti9 0.00(17) 4_575 . ?
Ti1 O11 Ti4 102.5(3) . . ?
Ti1 O11 Ti9 99.9(3) . . ?
Ti1 O11 Ti9 99.9(3) . 4_575 ?
Ti9 O11 Ti4 147.7(4) . . ?
Ti9 O11 Ti4 147.7(4) 4_575 . ?
Ti9 O11 Ti9 0.0 4_575 . ?
Ti1 O12 Ti3 99.5(3) . . ?
Ti1 O12 Ti4 99.0(3) . . ?
Ti3 O12 Ti4 108.7(3) . . ?
Ti7 O13 Ti8 150.0(4) . . ?
Ti5 O14 Ti5 148.9(6) . 4_575 ?
Ti4 O15 Ti4 150.7(6) 4_575 . ?
Ti3 O16 Ti5 97.0(2) . . ?
Ti4 O16 Ti3 97.1(2) . . ?
Ti4 O16 Ti5 96.6(3) . . ?
Ti10 O16 Ti3 121.4(3) . . ?
Ti10 O16 Ti4 119.3(3) . . ?
Ti10 O16 Ti5 119.9(3) . . ?
Ti8 O17 Ti8 97.7(4) 4_575 . ?
Ti9 O17 Ti8 95.7(3) 4_575 . ?
Ti9 O17 Ti8 95.7(3) . . ?
Ti9 O17 Ti8 95.7(3) 4_575 4_575 ?
Ti9 O17 Ti8 95.7(3) . 4_575 ?
Ti9 O17 Ti9 0.00(15) 4_575 . ?
Ti10 O17 Ti8 121.0(3) . 4_575 ?
Ti10 O17 Ti8 121.0(3) . . ?
Ti10 O17 Ti9 119.7(4) . . ?
Ti10 O17 Ti9 119.7(4) . 4_575 ?
Ti7 O18 Ti6 96.4(3) 4_575 . ?
Ti7 O18 Ti6 96.4(3) . . ?
Ti7 O18 Ti7 97.1(3) 4_575 . ?
Ti10 O18 Ti6 121.4(5) . . ?
Ti10 O18 Ti7 120.0(3) . 4_575 ?
Ti10 O18 Ti7 120.0(3) . . ?
Ti8 O19 Ti8 111.5(5) . 4_575 ?
C13 O19 Ti8 127(3) . . ?
C13 O19 Ti8 119(3) . 4_575 ?
Ti9 O20 Ti9 0.000(1) 4_575 . ?
C25 O20 Ti9 137.5(17) . 4_575 ?
C25 O20 Ti9 137.5(17) 4_575 . ?
C25 O20 Ti9 137.5(17) 4_575 4_575 ?
C25 O20 Ti9 137.5(17) . . ?
C25 O20 C25 15.3(19) . 4_575 ?
C23A O21 Ti4 164.1(10) . . ?
C23B O21 Ti4 137.7(11) . . ?
Ti5 O22 Ti4 110.2(3) . . ?
C21 O22 Ti4 121.8(8) . . ?
C21 O22 Ti5 128.0(8) . . ?
C19 O23 Ti5 143.2(9) . . ?
C17 O24 Ti6 156.6(14) . . ?
Ti7 O25 Ti7 111.5(4) . 4_575 ?
C15 O25 Ti7 124.1(2) . . ?
C15 O25 Ti7 124.1(2) . 4_575 ?
C29 O26 Ti7 147.4(8) . . ?
C27 O27 Ti8 151.0(12) . . ?
C31 O28 Ti3 143.9(8) . . ?
C1 N1 Ti1 129.9(8) . . ?
C1 N1 C5 116.6(11) . . ?
C5 N1 Ti1 112.8(8) . . ?
C7 N2 Ti2 127.4(8) . . ?
C7 N2 C11 120.0(9) . . ?
C11 N2 Ti2 112.6(7) . . ?
N1 C1 H1 116.9 . . ?
N1 C1 C2 126.3(13) . . ?
C2 C1 H1 116.9 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(14) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(13) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(14) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.4(13) . . ?
N1 C5 C6 114.0(11) . . ?
C4 C5 C6 123.6(12) . . ?
O3 C6 C5 114.3(10) . . ?
O4 C6 O3 122.5(12) . . ?
O4 C6 C5 123.1(12) . . ?
N2 C7 H7 119.2 . . ?
N2 C7 C8 121.5(13) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(14) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(11) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(13) . . ?
C11 C10 H10 120.5 . . ?
N2 C11 C10 121.2(12) . . ?
N2 C11 C12 114.4(9) . . ?
C10 C11 C12 124.3(12) . . ?
O1 C12 C11 112.5(12) . . ?
O2 C12 O1 125.5(13) . . ?
O2 C12 C11 122.1(11) . . ?
O19 C13 H13A 109.9 . . ?
O19 C13 H13B 109.9 . . ?
O19 C13 C14 109.0(17) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O25 C15 H15A 110.3 . . ?
O25 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C16 C15 O25 107(2) . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O24 C17 H17A 109.4 . . ?
O24 C17 H17B 109.4 . . ?
O24 C17 C18 111.1(17) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O23 C19 H19A 108.8 . . ?
O23 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 O23 113.7(18) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O22 C21 H21A 109.0 . . ?
O22 C21 H21B 109.0 . . ?
O22 C21 H21C 110.5 . . ?
O22 C21 H21D 110.5 . . ?
O22 C21 C22B 106.1(14) . . ?
H21A C21 H21B 107.8 . . ?
H21C C21 H21D 108.7 . . ?
C22A C21 O22 112.9(13) . . ?
C22A C21 H21A 109.0 . . ?
C22A C21 H21B 109.0 . . ?
C22B C21 H21C 110.5 . . ?
C22B C21 H21D 110.5 . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21 C22B H22D 109.5 . . ?
C21 C22B H22E 109.5 . . ?
C21 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O21 C23A H23A 109.4 . . ?
O21 C23A H23B 109.4 . . ?
O21 C23A C24 111.3(13) . . ?
H23A C23A H23B 108.0 . . ?
C24 C23A H23A 109.4 . . ?
C24 C23A H23B 109.4 . . ?
O21 C23B H23C 109.1 . . ?
O21 C23B H23D 109.1 . . ?
H23C C23B H23D 107.9 . . ?
C24 C23B O21 112.4(13) . . ?
C24 C23B H23C 109.1 . . ?
C24 C23B H23D 109.1 . . ?
C23A C24 H24A 109.5 . . ?
C23A C24 H24B 109.5 . . ?
C23A C24 H24C 109.5 . . ?
C23B C24 H24D 109.5 . . ?
C23B C24 H24E 109.5 . . ?
C23B C24 H24F 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
O27 C27 H27A 109.9 . . ?
O27 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 O27 108.7(8) . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O26 C29 H29A 108.2 . . ?
O26 C29 H29B 108.2 . . ?
O26 C29 H29C 108.9 . . ?
O26 C29 H29D 108.9 . . ?
O26 C29 C30A 116.2(12) . . ?
O26 C29 C30B 113.5(18) . . ?
H29A C29 H29B 107.4 . . ?
H29C C29 H29D 107.7 . . ?
C30A C29 H29A 108.2 . . ?
C30A C29 H29B 108.2 . . ?
C30B C29 H29C 108.9 . . ?
C30B C29 H29D 108.9 . . ?
C29 C30A H30A 109.5 . . ?
C29 C30A H30B 109.5 . . ?
C29 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O28 C31 H31A 109.6 . . ?
O28 C31 H31B 109.6 . . ?
O28 C31 C32 110.5(14) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O20 C25 C26 106.6(17) . . ?
O20 C25 H25A 110.4 . . ?
O20 C25 H25B 110.4 . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O3 1.973(7) . ?
Ti1 O9 1.896(7) . ?
Ti1 O10 1.970(7) . ?
Ti1 O11 1.920(6) . ?
Ti1 O12 1.912(7) . ?
Ti1 N1 2.256(10) . ?
Ti2 O1 1.977(9) . ?
Ti2 O5 1.921(7) . ?
Ti2 O6 1.923(7) . ?
Ti2 O7 1.943(7) . ?
Ti2 O8 1.889(7) . ?
Ti2 N2 2.235(8) . ?
Ti3 O5 1.970(7) . ?
Ti3 O6 1.975(8) . ?
Ti3 O9 1.989(8) . ?
Ti3 O12 1.991(7) . ?
Ti3 O16 2.212(6) . ?
Ti3 O28 1.788(7) . ?
Ti4 O11 1.976(8) . ?
Ti4 O12 2.082(6) . ?
Ti4 O15 1.821(3) . ?
Ti4 O16 2.203(7) . ?
Ti4 O21 1.769(7) . ?
Ti4 O22 2.019(8) . ?
Ti5 O6 2.089(7) . ?
Ti5 O8 1.962(7) . ?
Ti5 O14 1.828(3) . ?
Ti5 O16 2.220(7) . ?
Ti5 O22 2.008(8) . ?
Ti5 O23 1.791(8) . ?
Ti6 O7 1.949(6) . ?
Ti6 O7 1.948(6) 4_575 ?
Ti6 O8 1.964(7) . ?
Ti6 O8 1.964(7) 4_575 ?
Ti6 O18 2.235(10) . ?
Ti6 O24 1.753(13) . ?
Ti7 O5 1.968(6) . ?
Ti7 O7 2.094(8) . ?
Ti7 O13 1.812(9) . ?
Ti7 O18 2.233(6) . ?
Ti7 O25 2.025(5) . ?
Ti7 O26 1.792(6) . ?
Ti8 Ti9 3.265(3) 4_575 ?
Ti8 O9 1.968(7) . ?
Ti8 O10 2.026(8) . ?
Ti8 O13 1.839(8) . ?
Ti8 O17 2.206(6) . ?
Ti8 O19 2.010(6) . ?
Ti8 O27 1.776(7) . ?
Ti9 Ti1 2.9779(17) 4_575 ?
Ti9 Ti9 0.000(6) 4_575 ?
Ti9 O10 1.949(6) . ?
Ti9 O10 1.949(6) 4_575 ?
Ti9 O11 1.970(7) 4_575 ?
Ti9 O11 1.970(7) . ?
Ti9 O17 2.197(10) . ?
Ti9 O20 1.786(12) . ?
Ti10 O16 1.827(6) . ?
Ti10 O16 1.827(6) 4_575 ?
Ti10 O17 1.831(10) . ?
Ti10 O18 1.804(9) . ?
O1 C12 1.281(14) . ?
O2 C12 1.228(17) . ?
O3 C6 1.332(14) . ?
O4 C6 1.217(14) . ?
O10 Ti9 1.949(6) 4_575 ?
O11 Ti9 1.970(7) 4_575 ?
O14 Ti5 1.828(3) 4_575 ?
O15 Ti4 1.821(3) 4_575 ?
O17 Ti8 2.206(6) 4_575 ?
O17 Ti9 2.197(10) 4_575 ?
O18 Ti7 2.233(6) 4_575 ?
O19 Ti8 2.010(6) 4_575 ?
O19 C13 1.44(2) . ?
O20 Ti9 1.786(12) 4_575 ?
O20 C25 1.438(17) 4_575 ?
O20 C25 1.438(17) . ?
O21 C23A 1.434(13) . ?
O21 C23B 1.436(13) . ?
O22 C21 1.448(12) . ?
O23 C19 1.421(15) . ?
O24 C17 1.400(17) . ?
O25 Ti7 2.025(5) 4_575 ?
O25 C15 1.436(15) . ?
O26 C29 1.409(12) . ?
O27 C27 1.451(10) . ?
O28 C31 1.409(15) . ?
N1 C1 1.325(15) . ?
N1 C5 1.341(16) . ?
N2 C7 1.331(16) . ?
N2 C11 1.351(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.35(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.35(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.44(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(19) . ?
C5 C6 1.464(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.38(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(15) . ?
C11 C12 1.504(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.456(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.433(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.436(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.403(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22A 1.413(16) . ?
C21 C22B 1.49(3) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24 1.447(14) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24 1.427(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.501(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.440(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30A 1.422(16) . ?
C29 C30B 1.438(14) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.479(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti9 O20 Ti9 0(100) 4_575 . . 4_575 ?
Ti1 Ti9 O20 C25 -108.3(13) 4_575 . . 4_575 ?
Ti1 Ti9 O20 C25 -85.6(13) 4_575 . . . ?
Ti1 O3 C6 O4 -168.1(9) . . . . ?
Ti1 O3 C6 C5 9.1(14) . . . . ?
Ti1 N1 C1 C2 -167.8(11) . . . . ?
Ti1 N1 C5 C4 171.4(10) . . . . ?
Ti1 N1 C5 C6 -10.2(13) . . . . ?
Ti2 O1 C12 O2 -171.6(11) . . . . ?
Ti2 O1 C12 C11 8.1(15) . . . . ?
Ti2 N2 C7 C8 -177.8(8) . . . . ?
Ti2 N2 C11 C10 177.6(9) . . . . ?
Ti2 N2 C11 C12 -2.0(12) . . . . ?
Ti3 O28 C31 C32 78(2) . . . . ?
Ti4 O21 C23A C24 -170(4) . . . . ?
Ti4 O21 C23B C24 152.0(15) . . . . ?
Ti4 O22 C21 C22A -122.7(19) . . . . ?
Ti4 O22 C21 C22B 96.4(17) . . . . ?
Ti5 O22 C21 C22A 60(2) . . . . ?
Ti5 O22 C21 C22B -80.9(18) . . . . ?
Ti5 O23 C19 C20 144(2) . . . . ?
Ti6 O24 C17 C18 0.000(4) . . . . ?
Ti7 O25 C15 C16 93.4(11) 4_575 . . . ?
Ti7 O25 C15 C16 -93.4(11) . . . . ?
Ti7 O26 C29 C30A 26(3) . . . . ?
Ti7 O26 C29 C30B -159(4) . . . . ?
Ti8 O19 C13 C14 96(4) . . . . ?
Ti8 O19 C13 C14 -68(5) 4_575 . . . ?
Ti8 O27 C27 C28 121(2) . . . . ?
Ti9 Ti8 O13 Ti7 -60.3(8) 4_575 . . . ?
Ti9 Ti8 O27 C27 12(2) 4_575 . . . ?
Ti9 Ti9 O20 C25 0.0(6) 4_575 . . 4_575 ?
Ti9 Ti9 O20 C25 0.0(6) 4_575 . . . ?
Ti9 O20 C25 C26 -88(3) 4_575 . . . ?
Ti9 O20 C25 C26 -88(3) . . . . ?
O1 Ti2 O8 Ti5 102.9(4) . . . . ?
O1 Ti2 O8 Ti6 -95.8(4) . . . . ?
O3 Ti1 O9 Ti3 104.7(3) . . . . ?
O3 Ti1 O9 Ti8 -96.9(3) . . . . ?
O5 Ti2 O8 Ti5 -80.9(4) . . . . ?
O5 Ti2 O8 Ti6 80.4(4) . . . . ?
O5 Ti3 O28 C31 144.1(15) . . . . ?
O5 Ti7 O13 Ti8 -25.3(8) . . . . ?
O5 Ti7 O26 C29 -88.6(15) . . . . ?
O6 Ti2 O8 Ti5 -2.5(3) . . . . ?
O6 Ti2 O8 Ti6 158.9(4) . . . . ?
O6 Ti3 O28 C31 -135.6(15) . . . . ?
O6 Ti5 O14 Ti5 28(2) . . . 4_575 ?
O6 Ti5 O23 C19 -152(2) . . . . ?
O7 Ti2 O8 Ti5 -158.3(4) . . . . ?
O7 Ti2 O8 Ti6 3.1(3) . . . . ?
O7 Ti6 O24 C17 122.8(2) . . . . ?
O7 Ti6 O24 C17 -122.8(2) 4_575 . . . ?
O7 Ti7 O13 Ti8 29.6(13) . . . . ?
O7 Ti7 O26 C29 -165.5(15) . . . . ?
O8 Ti5 O14 Ti5 -22.0(14) . . . 4_575 ?
O8 Ti5 O23 C19 -74(2) . . . . ?
O8 Ti6 O24 C17 42.0(2) . . . . ?
O8 Ti6 O24 C17 -42.0(2) 4_575 . . . ?
O9 Ti3 O28 C31 57.1(16) . . . . ?
O9 Ti8 O13 Ti7 24.4(8) . . . . ?
O9 Ti8 O27 C27 -79(2) . . . . ?
O10 Ti1 O9 Ti3 -156.9(3) . . . . ?
O10 Ti1 O9 Ti8 1.5(3) . . . . ?
O10 Ti8 O13 Ti7 -28.0(13) . . . . ?
O10 Ti8 O27 C27 -1(2) . . . . ?
O10 Ti9 O20 Ti9 0(100) 4_575 . . 4_575 ?
O10 Ti9 O20 Ti9 0(100) . . . 4_575 ?
O10 Ti9 O20 C25 67.5(13) . . . . ?
O10 Ti9 O20 C25 44.9(14) . . . 4_575 ?
O10 Ti9 O20 C25 -67.5(13) 4_575 . . 4_575 ?
O10 Ti9 O20 C25 -44.9(14) 4_575 . . . ?
O11 Ti1 O9 Ti3 -79.8(3) . . . . ?
O11 Ti1 O9 Ti8 78.6(4) . . . . ?
O11 Ti4 O15 Ti4 22.7(13) . . . 4_575 ?
O11 Ti4 O21 C23A -56(6) . . . . ?
O11 Ti4 O21 C23B 88(3) . . . . ?
O11 Ti9 O20 Ti9 0(100) 4_575 . . 4_575 ?
O11 Ti9 O20 Ti9 0(100) . . . 4_575 ?
O11 Ti9 O20 C25 148.5(13) . . . . ?
O11 Ti9 O20 C25 125.9(14) . . . 4_575 ?
O11 Ti9 O20 C25 -148.5(13) 4_575 . . 4_575 ?
O11 Ti9 O20 C25 -125.9(14) 4_575 . . . ?
O12 Ti1 O9 Ti3 -1.0(3) . . . . ?
O12 Ti1 O9 Ti8 157.5(3) . . . . ?
O12 Ti3 O28 C31 -21.5(16) . . . . ?
O12 Ti4 O15 Ti4 -27(2) . . . 4_575 ?
O12 Ti4 O21 C23A 21(6) . . . . ?
O12 Ti4 O21 C23B 166(3) . . . . ?
O13 Ti7 O26 C29 5.7(16) . . . . ?
O13 Ti8 O27 C27 -171(2) . . . . ?
O14 Ti5 O23 C19 18(2) . . . . ?
O15 Ti4 O21 C23A -148(6) . . . . ?
O15 Ti4 O21 C23B -4(3) . . . . ?
O16 Ti3 O28 C31 -71(2) . . . . ?
O16 Ti4 O15 Ti4 -65.4(13) . . . 4_575 ?
O16 Ti4 O21 C23A 70(7) . . . . ?
O16 Ti4 O21 C23B -145(3) . . . . ?
O16 Ti5 O14 Ti5 64.2(14) . . . 4_575 ?
O16 Ti5 O23 C19 171(2) . . . . ?
O16 Ti10 O16 Ti3 179.53(10) 4_575 . . . ?
O16 Ti10 O16 Ti4 -59.9(6) 4_575 . . . ?
O16 Ti10 O16 Ti5 58.4(5) 4_575 . . . ?
O16 Ti10 O17 Ti8 -58.5(5) 4_575 . . 4_575 ?
O16 Ti10 O17 Ti8 58.5(5) . . . . ?
O16 Ti10 O17 Ti8 178.5(4) 4_575 . . . ?
O16 Ti10 O17 Ti8 -178.5(4) . . . 4_575 ?
O16 Ti10 O17 Ti9 60.0(3) 4_575 . . . ?
O16 Ti10 O17 Ti9 -60.0(3) . . . . ?
O16 Ti10 O17 Ti9 -60.0(3) . . . 4_575 ?
O16 Ti10 O17 Ti9 60.0(3) 4_575 . . 4_575 ?
O16 Ti10 O18 Ti6 59.3(3) . . . . ?
O16 Ti10 O18 Ti6 -59.3(3) 4_575 . . . ?
O16 Ti10 O18 Ti7 -179.4(4) 4_575 . . . ?
O16 Ti10 O18 Ti7 -60.8(6) . . . . ?
O16 Ti10 O18 Ti7 179.4(4) . . . 4_575 ?
O16 Ti10 O18 Ti7 60.8(6) 4_575 . . 4_575 ?
O17 Ti8 O13 Ti7 -63.5(7) . . . . ?
O17 Ti8 O27 C27 42(3) . . . . ?
O17 Ti9 O20 Ti9 0(100) . . . 4_575 ?
O17 Ti9 O20 C25 -11.3(13) . . . 4_575 ?
O17 Ti9 O20 C25 11.3(13) . . . . ?
O17 Ti10 O16 Ti3 -57.8(5) . . . . ?
O17 Ti10 O16 Ti4 62.7(4) . . . . ?
O17 Ti10 O16 Ti5 -178.9(3) . . . . ?
O17 Ti10 O18 Ti6 180.000(1) . . . . ?
O17 Ti10 O18 Ti7 -59.9(4) . . . 4_575 ?
O17 Ti10 O18 Ti7 59.9(4) . . . . ?
O18 Ti7 O13 Ti8 63.2(7) . . . . ?
O18 Ti7 O26 C29 148.3(17) . . . . ?
O18 Ti10 O16 Ti3 58.7(5) . . . . ?
O18 Ti10 O16 Ti4 179.3(4) . . . . ?
O18 Ti10 O16 Ti5 -62.4(5) . . . . ?
O18 Ti10 O17 Ti8 61.5(4) . . . 4_575 ?
O18 Ti10 O17 Ti8 -61.5(4) . . . . ?
O18 Ti10 O17 Ti9 180.000(1) . . . . ?
O18 Ti10 O17 Ti9 180.000(1) . . . 4_575 ?
O19 Ti8 O13 Ti7 -137.7(7) . . . . ?
O19 Ti8 O27 C27 91(2) . . . . ?
O21 Ti4 O15 Ti4 122.0(13) . . . 4_575 ?
O22 Ti4 O15 Ti4 -139.5(13) . . . 4_575 ?
O22 Ti4 O21 C23A 111(6) . . . . ?
O22 Ti4 O21 C23B -104(3) . . . . ?
O22 Ti5 O14 Ti5 138.2(13) . . . 4_575 ?
O22 Ti5 O23 C19 119(2) . . . . ?
O23 Ti5 O14 Ti5 -121.7(13) . . . 4_575 ?
O25 Ti7 O13 Ti8 136.7(7) . . . . ?
O25 Ti7 O26 C29 105.3(16) . . . . ?
O26 Ti7 O13 Ti8 -124.9(7) . . . . ?
O27 Ti8 O13 Ti7 123.2(8) . . . . ?
N1 Ti1 O9 Ti3 135.4(13) . . . . ?
N1 Ti1 O9 Ti8 -66.2(14) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
N1 C5 C6 O3 2.2(15) . . . . ?
N1 C5 C6 O4 179.3(11) . . . . ?
N2 Ti2 O8 Ti5 104.7(12) . . . . ?
N2 Ti2 O8 Ti6 -94.0(12) . . . . ?
N2 C7 C8 C9 -0.9(18) . . . . ?
N2 C11 C12 O1 -3.1(15) . . . . ?
N2 C11 C12 O2 176.6(12) . . . . ?
C1 N1 C5 C4 0.5(18) . . . . ?
C1 N1 C5 C6 178.9(10) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C3 C4 C5 C6 179.7(12) . . . . ?
C4 C5 C6 O3 -179.5(11) . . . . ?
C4 C5 C6 O4 -2(2) . . . . ?
C5 N1 C1 C2 1(2) . . . . ?
C7 N2 C11 C10 -1.4(16) . . . . ?
C7 N2 C11 C12 179.0(10) . . . . ?
C7 C8 C9 C10 1.0(19) . . . . ?
C8 C9 C10 C11 -1.3(18) . . . . ?
C9 C10 C11 N2 1.5(17) . . . . ?
C9 C10 C11 C12 -179.0(11) . . . . ?
C10 C11 C12 O1 177.3(11) . . . . ?
C10 C11 C12 O2 -3(2) . . . . ?
C11 N2 C7 C8 1.1(17) . . . . ?
C25 O20 C25 C26 10(3) 4_575 . . . ?
