#------------------------------------------------------------------------------
#$Date: 2017-03-29 15:46:26 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/72/2207231.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_2207231
loop_
_publ_author_name
'Jia-Lin Ren'
'Yun-Long Fu'
'Zhi-Wei Xu'
_publ_section_title
;
 Piperazinium
 fac-tris(salicylato-κ²O,O')titanate(IV)
 dimethylformamide solvate
;
_journal_coeditor_code           HB6276
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2228
_journal_page_last               m2229
_journal_paper_doi               10.1107/S1600536805031417
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C4 H12 N2) [Ti (C7 H4 O3)3], C3 H7 N O'
_chemical_formula_moiety         'C4 H12 N2 2+, C21 H12 O9 Ti 2-, C3 H7 N O'
_chemical_formula_sum            'C28 H31 N3 O10 Ti'
_chemical_formula_weight         617.46
_chemical_name_systematic
;
Piperazinium fac-tris(salicylato-κ²O,O')titanate(IV) dimethylformamide
solvate
;
_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                92.088(4)
_cell_angle_beta                 104.987(3)
_cell_angle_gamma                118.429(3)
_cell_formula_units_Z            2
_cell_length_a                   10.552(2)
_cell_length_b                   10.622(2)
_cell_length_c                   14.881(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.22
_cell_volume                     1391.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, date?)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and 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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6808
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'yellow '
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block '
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0942P)²+0.038P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                3425
_reflns_number_total             4772
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6276.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2207231
_cod_database_fobs_code          2207231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_type_symbol
Ti1 0.68563(7) 0.70217(7) 0.23066(5) 0.0287(2) Uani d . 1 Ti
O1 0.7026(3) 0.6527(3) 0.11430(18) 0.0335(6) Uani d . 1 O
O2 0.8599(3) 0.8960(3) 0.23624(18) 0.0347(6) Uani d . 1 O
O3 1.0820(3) 1.0607(3) 0.2280(2) 0.0479(8) Uani d . 1 O
O4 0.9537(3) 0.5950(3) 0.43121(18) 0.0397(7) Uani d . 1 O
O5 0.8429(3) 0.6635(3) 0.31070(18) 0.0333(6) Uani d . 1 O
O6 0.5476(3) 0.5112(3) 0.23821(18) 0.0345(6) Uani d . 1 O
O7 0.6987(3) 0.7925(3) 0.35855(18) 0.0366(6) Uani d . 1 O
O8 0.5295(3) 0.7417(3) 0.18184(17) 0.0334(6) Uani d . 1 O
O9 0.6520(3) 0.8985(3) 0.46522(19) 0.0484(8) Uani d . 1 O
O10 0.8633(4) 0.3456(4) 0.2073(2) 0.0681(10) Uani d . 1 O
N1 0.6180(4) 0.2331(4) 0.1126(2) 0.0472(9) Uani d . 1 N
N2 0.9762(4) 0.6497(4) 0.6205(2) 0.0436(9) Uani d . 1 N
H2A 0.9602 0.6085 0.5618 0.052 Uiso calc R 1 H
H2B 1.0272 0.6174 0.6622 0.052 Uiso calc R 1 H
N3 0.8365(4) 0.8246(3) 0.5865(2) 0.0381(8) Uani d . 1 N
H3A 0.8553 0.8635 0.6465 0.046 Uiso calc R 1 H
H3B 0.7850 0.8591 0.5475 0.046 Uiso calc R 1 H
C1 0.4269(4) 0.7430(4) 0.2194(3) 0.0304(9) Uani d . 1 C
C2 0.2833(4) 0.7015(4) 0.1604(3) 0.0424(10) Uani d . 1 C
H2 0.2596 0.6739 0.0955 0.051 Uiso calc R 1 H
C3 0.1750(5) 0.7002(5) 0.1962(4) 0.0497(12) Uani d . 1 C
H3 0.0777 0.6677 0.1557 0.060 Uiso calc R 1 H
C4 0.2090(5) 0.7465(5) 0.2911(4) 0.0505(12) Uani d . 1 C
H4 0.1364 0.7476 0.3151 0.061 Uiso calc R 1 H
C5 0.3502(4) 0.7904(4) 0.3486(3) 0.0402(10) Uani d . 1 C
H5 0.3740 0.8236 0.4127 0.048 Uiso calc R 1 H
C6 0.4619(4) 0.7882(4) 0.3163(3) 0.0290(8) Uani d . 1 C
C7 0.6145(4) 0.8322(4) 0.3850(3) 0.0348(9) Uani d . 1 C
C8 0.5571(4) 0.4100(4) 0.2851(3) 0.0296(8) Uani d . 1 C
C9 0.4272(4) 0.2735(4) 0.2681(3) 0.0384(10) Uani d . 1 C
H9 0.3370 0.2545 0.2238 0.046 Uiso calc R 1 H
C10 0.4315(5) 0.1670(4) 0.3163(3) 0.0451(11) Uani d . 1 C
H10 0.3444 0.0759 0.3031 0.054 Uiso calc R 1 H
C11 0.5615(5) 0.1923(4) 0.3833(3) 0.0428(10) Uani d . 1 C
H11 0.5630 0.1196 0.4158 0.051 Uiso calc R 1 H
C12 0.6899(4) 0.3269(4) 0.4019(3) 0.0367(9) Uani d . 1 C
H12 0.7775 0.3453 0.4489 0.044 Uiso calc R 1 H
C13 0.6925(4) 0.4370(4) 0.3522(2) 0.0274(8) Uani d . 1 C
C14 0.8378(4) 0.5721(4) 0.3665(3) 0.0307(9) Uani d . 1 C
C15 1.0470(5) 0.8971(5) 0.0609(3) 0.0426(10) Uani d . 1 C
H15 1.1333 0.9884 0.0856 0.051 Uiso calc R 1 H
C16 1.0340(6) 0.8212(5) -0.0165(3) 0.0557(13) Uani d . 1 C
H16 1.1116 0.8555 -0.0437 0.067 Uiso calc R 1 H
C17 0.9001(6) 0.6874(5) -0.0566(3) 0.0543(12) Uani d . 1 C
H17 0.8862 0.6348 -0.1131 0.065 Uiso calc R 1 H
C18 0.7891(5) 0.6327(5) -0.0137(3) 0.0462(11) Uani d . 1 C
H18 0.7009 0.5435 -0.0409 0.055 Uiso calc R 1 H
C19 0.8092(4) 0.7123(4) 0.0716(3) 0.0317(9) Uani d . 1 C
C20 0.9380(4) 0.8475(4) 0.1075(3) 0.0297(8) Uani d . 1 C
C21 0.9645(4) 0.9412(4) 0.1959(3) 0.0299(8) Uani d . 1 C
C22 0.9829(4) 0.8695(4) 0.5681(3) 0.0392(10) Uani d . 1 C
H22A 1.0424 0.9750 0.5788 0.047 Uiso calc R 1 H
H22B 0.9633 0.8319 0.5027 0.047 Uiso calc R 1 H
C23 1.0704(4) 0.8121(4) 0.6327(3) 0.0423(10) Uani d . 1 C
H23A 1.1631 0.8375 0.6181 0.051 Uiso calc R 1 H
H23B 1.0978 0.8565 0.6980 0.051 Uiso calc R 1 H
C24 0.8282(5) 0.6048(5) 0.6354(3) 0.0502(11) Uani d . 1 C
H24A 0.8448 0.6390 0.7010 0.060 Uiso calc R 1 H
H24B 0.7675 0.4993 0.6224 0.060 Uiso calc R 1 H
C25 0.7437(5) 0.6657(4) 0.5720(3) 0.0445(10) Uani d . 1 C
H25A 0.7178 0.6238 0.5064 0.053 Uiso calc R 1 H
H25B 0.6500 0.6396 0.5857 0.053 Uiso calc R 1 H
C26 0.7540(6) 0.3469(6) 0.1530(3) 0.0564(13) Uani d . 1 C
H26 0.7691 0.4367 0.1393 0.068 Uiso calc R 1 H
C27 0.5846(7) 0.0905(6) 0.1343(4) 0.0834(18) Uani d . 1 C
H27A 0.6672 0.0753 0.1340 0.125 Uiso calc R 1 H
H27B 0.4933 0.0166 0.0875 0.125 Uiso calc R 1 H
H27C 0.5711 0.0852 0.1957 0.125 Uiso calc R 1 H
C28 0.4954(5) 0.2474(6) 0.0504(3) 0.0609(13) Uani d . 1 C
H28A 0.5297 0.3486 0.0488 0.091 Uiso calc R 1 H
H28B 0.4100 0.2076 0.0738 0.091 Uiso calc R 1 H
H28C 0.4659 0.1955 -0.0124 0.091 Uiso calc R 1 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
O1 Ti1 O2 84.75(10) n
O1 Ti1 O5 96.39(11) n
O1 Ti1 O6 95.95(11) n
O1 Ti1 O7 169.66(11) n
O2 Ti1 O5 84.97(10) n
O2 Ti1 O7 84.92(10) n
O5 Ti1 O7 82.99(10) n
O6 Ti1 O2 169.50(10) n
O6 Ti1 O5 84.54(10) n
O6 Ti1 O7 94.26(11) n
O8 Ti1 O1 96.52(11) n
O8 Ti1 O2 98.46(11) n
O8 Ti1 O5 166.89(11) n
O8 Ti1 O6 91.87(11) n
O8 Ti1 O7 84.72(10) n
C19 O1 Ti1 134.6(2) ?
C21 O2 Ti1 133.8(2) ?
C14 O5 Ti1 133.3(2) ?
C8 O6 Ti1 135.3(2) ?
C7 O7 Ti1 133.1(3) ?
C1 O8 Ti1 130.7(2) ?
C26 N1 C27 119.8(4) ?
C26 N1 C28 121.7(4) ?
C27 N1 C28 118.4(4) ?
C24 N2 C23 111.7(3) ?
C24 N2 H2A 109.3 ?
C23 N2 H2A 109.3 ?
C24 N2 H2B 109.3 ?
C23 N2 H2B 109.3 ?
H2A N2 H2B 107.9 ?
C25 N3 C22 111.3(3) ?
C25 N3 H3A 109.4 ?
C22 N3 H3A 109.4 ?
C25 N3 H3B 109.4 ?
C22 N3 H3B 109.4 ?
H3A N3 H3B 108.0 ?
O8 C1 C2 119.2(3) ?
O8 C1 C6 122.1(3) ?
C2 C1 C6 118.7(4) ?
C3 C2 C1 120.9(4) ?
C3 C2 H2 119.5 ?
C1 C2 H2 119.5 ?
C4 C3 C2 120.8(4) ?
C4 C3 H3 119.6 ?
C2 C3 H3 119.6 ?
C5 C4 C3 118.4(4) ?
C5 C4 H4 120.8 ?
C3 C4 H4 120.8 ?
C4 C5 C6 122.9(4) ?
C4 C5 H5 118.5 ?
C6 C5 H5 118.5 ?
C5 C6 C1 118.2(3) ?
C5 C6 C7 120.1(3) ?
C1 C6 C7 121.7(3) ?
O9 C7 O7 122.2(4) ?
O9 C7 C6 119.6(3) ?
O7 C7 C6 118.1(4) ?
O6 C8 C9 118.7(3) ?
O6 C8 C13 122.3(3) ?
C9 C8 C13 119.0(3) ?
C10 C9 C8 120.6(4) ?
C10 C9 H9 119.7 ?
C8 C9 H9 119.7 ?
C11 C10 C9 121.2(4) ?
C11 C10 H10 119.4 ?
C9 C10 H10 119.4 ?
C10 C11 C12 119.0(4) ?
C10 C11 H11 120.5 ?
C12 C11 H11 120.5 ?
C11 C12 C13 121.9(4) ?
C11 C12 H12 119.1 ?
C13 C12 H12 119.1 ?
C12 C13 C8 118.3(3) ?
C12 C13 C14 119.4(3) ?
C8 C13 C14 122.1(3) ?
O4 C14 O5 121.6(3) ?
O4 C14 C13 119.6(3) ?
O5 C14 C13 118.8(3) ?
C16 C15 C20 123.4(4) ?
C16 C15 H15 118.3 ?
C20 C15 H15 118.3 ?
C15 C16 C17 118.1(4) ?
C15 C16 H16 120.9 ?
C17 C16 H16 120.9 ?
C18 C17 C16 121.0(4) ?
C18 C17 H17 119.5 ?
C16 C17 H17 119.5 ?
C17 C18 C19 119.7(4) ?
C17 C18 H18 120.2 ?
C19 C18 H18 120.2 ?
O1 C19 C20 123.1(3) ?
O1 C19 C18 118.3(3) ?
C20 C19 C18 118.6(4) ?
C19 C20 C15 119.0(4) ?
C19 C20 C21 121.7(3) ?
C15 C20 C21 119.3(3) ?
O3 C21 O2 120.8(3) ?
O3 C21 C20 120.7(3) ?
O2 C21 C20 118.5(3) ?
N3 C22 C23 110.1(3) ?
N3 C22 H22A 109.6 ?
C23 C22 H22A 109.6 ?
N3 C22 H22B 109.6 ?
C23 C22 H22B 109.6 ?
H22A C22 H22B 108.2 ?
N2 C23 C22 110.1(3) ?
N2 C23 H23A 109.6 ?
C22 C23 H23A 109.6 ?
N2 C23 H23B 109.6 ?
C22 C23 H23B 109.6 ?
H23A C23 H23B 108.1 ?
N2 C24 C25 111.1(3) ?
N2 C24 H24A 109.4 ?
C25 C24 H24A 109.4 ?
N2 C24 H24B 109.4 ?
C25 C24 H24B 109.4 ?
H24A C24 H24B 108.0 ?
N3 C25 C24 110.5(3) ?
N3 C25 H25A 109.6 ?
C24 C25 H25A 109.6 ?
N3 C25 H25B 109.6 ?
C24 C25 H25B 109.6 ?
H25A C25 H25B 108.1 ?
O10 C26 N1 126.2(5) ?
O10 C26 H26 116.9 ?
N1 C26 H26 116.9 ?
N1 C27 H27A 109.5 ?
N1 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
N1 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
N1 C28 H28A 109.5 ?
N1 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
N1 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 O1 1.868(3) y
Ti1 O2 1.983(2) y
Ti1 O5 2.001(2) y
Ti1 O6 1.881(2) y
Ti1 O7 2.041(3) y
Ti1 O8 1.865(2) y
O1 C19 1.338(4) ?
O2 C21 1.292(4) ?
O3 C21 1.236(4) ?
O4 C14 1.254(4) ?
O5 C14 1.291(4) ?
O6 C8 1.331(4) ?
O7 C7 1.284(4) ?
O8 C1 1.346(4) ?
O9 C7 1.227(5) ?
O10 C26 1.231(5) ?
N1 C26 1.315(6) ?
N1 C27 1.453(6) ?
N1 C28 1.460(5) ?
N2 C24 1.481(5) ?
N2 C23 1.499(5) ?
N2 H2A 0.9000 ?
N2 H2B 0.9000 ?
N3 C25 1.465(5) ?
N3 C22 1.488(5) ?
N3 H3A 0.9000 ?
N3 H3B 0.9000 ?
C1 C2 1.382(5) ?
C1 C6 1.397(5) ?
C2 C3 1.376(6) ?
C2 H2 0.9300 ?
C3 C4 1.372(7) ?
C3 H3 0.9300 ?
C4 C5 1.349(6) ?
C4 H4 0.9300 ?
C5 C6 1.393(5) ?
C5 H5 0.9300 ?
C6 C7 1.502(5) ?
C8 C9 1.395(5) ?
C8 C13 1.404(5) ?
C9 C10 1.374(6) ?
C9 H9 0.9300 ?
C10 C11 1.368(6) ?
C10 H10 0.9300 ?
C11 C12 1.374(5) ?
C11 H11 0.9300 ?
C12 C13 1.399(5) ?
C12 H12 0.9300 ?
C13 C14 1.473(5) ?
C15 C16 1.320(6) ?
C15 C20 1.394(5) ?
C15 H15 0.9300 ?
C16 C17 1.401(6) ?
C16 H16 0.9300 ?
C17 C18 1.372(6) ?
C17 H17 0.9300 ?
C18 C19 1.408(5) ?
C18 H18 0.9300 ?
C19 C20 1.380(5) ?
C20 C21 1.499(5) ?
C22 C23 1.505(5) ?
C22 H22A 0.9700 ?
C22 H22B 0.9700 ?
C23 H23A 0.9700 ?
C23 H23B 0.9700 ?
C24 C25 1.504(6) ?
C24 H24A 0.9700 ?
C24 H24B 0.9700 ?
C25 H25A 0.9700 ?
C25 H25B 0.9700 ?
C26 H26 0.9300 ?
C27 H27A 0.9600 ?
C27 H27B 0.9600 ?
C27 H27C 0.9600 ?
C28 H28A 0.9600 ?
C28 H28B 0.9600 ?
C28 H28C 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3B O9 . 0.90 1.83 2.722(4) 170 y
N3 H3A O3 2_776 0.90 1.82 2.715(4) 172 y
N2 H2B O10 2_766 0.90 1.90 2.665(5) 142 y
N2 H2A O4 . 0.90 1.92 2.782(4) 159 y
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
O8 Ti1 O1 C19 113.0(3)
O6 Ti1 O1 C19 -154.4(3)
O2 Ti1 O1 C19 15.0(3)
O5 Ti1 O1 C19 -69.3(3)
O7 Ti1 O1 C19 16.7(8)
O8 Ti1 O2 C21 -117.9(3)
O1 Ti1 O2 C21 -22.1(3)
O6 Ti1 O2 C21 72.2(7)
O5 Ti1 O2 C21 74.8(3)
O7 Ti1 O2 C21 158.2(3)
O8 Ti1 O5 C14 53.0(6)
O1 Ti1 O5 C14 -117.0(3)
O6 Ti1 O5 C14 -21.6(3)
O2 Ti1 O5 C14 158.9(3)
O7 Ti1 O5 C14 73.4(3)
O8 Ti1 O6 C8 -161.0(3)
O1 Ti1 O6 C8 102.2(3)
O2 Ti1 O6 C8 9.0(8)
O5 Ti1 O6 C8 6.4(3)
O7 Ti1 O6 C8 -76.2(3)
O8 Ti1 O7 C7 9.4(3)
O1 Ti1 O7 C7 106.8(6)
O6 Ti1 O7 C7 -82.1(3)
O2 Ti1 O7 C7 108.4(3)
O5 Ti1 O7 C7 -166.1(3)
O1 Ti1 O8 C1 157.8(3)
O6 Ti1 O8 C1 61.6(3)
O2 Ti1 O8 C1 -116.6(3)
O5 Ti1 O8 C1 -12.2(7)
O7 Ti1 O8 C1 -32.5(3)
Ti1 O8 C1 C2 -146.9(3)
Ti1 O8 C1 C6 34.6(5)
O8 C1 C2 C3 179.5(3)
C6 C1 C2 C3 -1.9(6)
C1 C2 C3 C4 2.9(6)
C2 C3 C4 C5 -1.3(7)
C3 C4 C5 C6 -1.3(7)
C4 C5 C6 C1 2.2(6)
C4 C5 C6 C7 -177.2(4)
O8 C1 C6 C5 178.0(3)
C2 C1 C6 C5 -0.6(5)
O8 C1 C6 C7 -2.6(5)
C2 C1 C6 C7 178.8(3)
Ti1 O7 C7 O9 -172.5(3)
Ti1 O7 C7 C6 10.8(5)
C5 C6 C7 O9 -15.4(6)
C1 C6 C7 O9 165.3(4)
C5 C6 C7 O7 161.4(3)
C1 C6 C7 O7 -17.9(5)
Ti1 O6 C8 C9 -176.4(3)
Ti1 O6 C8 C13 4.8(5)
O6 C8 C9 C10 -178.8(3)
C13 C8 C9 C10 0.1(6)
C8 C9 C10 C11 1.3(6)
C9 C10 C11 C12 -0.4(6)
C10 C11 C12 C13 -2.0(6)
C11 C12 C13 C8 3.4(5)
C11 C12 C13 C14 -172.2(3)
O6 C8 C13 C12 176.5(3)
C9 C8 C13 C12 -2.3(5)
O6 C8 C13 C14 -8.0(5)
C9 C8 C13 C14 173.1(3)
Ti1 O5 C14 O4 -157.4(3)
Ti1 O5 C14 C13 23.7(5)
C12 C13 C14 O4 -8.9(5)
C8 C13 C14 O4 175.7(3)
C12 C13 C14 O5 170.1(3)
C8 C13 C14 O5 -5.4(5)
C20 C15 C16 C17 3.5(7)
C15 C16 C17 C18 -3.7(7)
C16 C17 C18 C19 0.3(7)
Ti1 O1 C19 C20 -7.4(5)
Ti1 O1 C19 C18 172.3(3)
C17 C18 C19 O1 -176.6(4)
C17 C18 C19 C20 3.2(6)
O1 C19 C20 C15 176.4(3)
C18 C19 C20 C15 -3.4(5)
O1 C19 C20 C21 -2.7(5)
C18 C19 C20 C21 177.6(3)
C16 C15 C20 C19 0.0(6)
C16 C15 C20 C21 179.1(4)
Ti1 O2 C21 O3 -162.0(3)
Ti1 O2 C21 C20 19.9(5)
C19 C20 C21 O3 178.5(3)
C15 C20 C21 O3 -0.6(5)
C19 C20 C21 O2 -3.4(5)
C15 C20 C21 O2 177.5(3)
C25 N3 C22 C23 -58.8(4)
C24 N2 C23 C22 -55.2(5)
N3 C22 C23 N2 56.3(4)
C23 N2 C24 C25 54.9(4)
C22 N3 C25 C24 58.1(4)
N2 C24 C25 N3 -55.9(4)
C27 N1 C26 O10 2.8(7)
C28 N1 C26 O10 179.0(4)
