#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:13:56 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246334.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_7246334
loop_
_publ_author_name
'Pei, Xin-Yue'
'He, Ying'
'Wang, Jia-Yin'
'Wang, Hong-Yan'
'Bo, Qi-Bing'
_publ_section_title
;
 Substituted benzoate-anchored decanuclear titanium-oxo clusters featuring
 an unprecedented defective double-cubane geometry
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1617
_journal_page_last               1625
_journal_paper_doi               10.1039/D2CE01653B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C84 H126 N2 O36 Ti10'
_chemical_formula_sum            'C84 H126 N2 O36 Ti10'
_chemical_formula_weight         2218.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-08
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-12-09 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                119.360(4)
_cell_angle_beta                 99.503(4)
_cell_angle_gamma                106.205(4)
_cell_formula_units_Z            1
_cell_length_a                   15.2841(7)
_cell_length_b                   15.8379(5)
_cell_length_c                   16.1254(6)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7360
_cell_measurement_theta_min      3.1820
_cell_volume                     3046.9(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12433
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.064
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.684
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         12433
_refine_ls_number_restraints     311
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0963P)²+0.9085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8412
_reflns_number_total             12433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01653b2.cif
_cod_data_source_block           Ti-MB
_cod_depositor_comments
'Adding full bibliography for 7246333--7246336.cif.'
_cod_original_cell_volume        3046.9(2)
_cod_database_code               7246334
_shelx_shelxl_version_number     2018/3
_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   0.935
_shelx_estimated_absorpt_t_min   0.875
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8894(13)
 0.1106(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C36-C34 = C47-C46 = C47-C35 = C45-C34
 1.52 with sigma of 0.02
 C39-C37 = C44-C37 = C48-C37A = C43-C37A
 1.52 with sigma of 0.02
 O17-C34 = O17-C47
 1.4 with sigma of 0.02
 C51-C32 = C53-C31 = C33-C31 = C52-C51
 1.52 with sigma of 0.02
 O17-C47 \\sim O17-C34
 with sigma of 0.02
 O14-C49 \\sim O14-C28
 with sigma of 0.02
 C29-C28 \\sim C49-C38 \\sim C50-C28 \\sim C49-C30
 with sigma of 0.02
 O15-C51 \\sim O15-C31
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C48 \\sim C37A \\sim O16 \\sim C43: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C47 \\sim C46 \\sim C35 \\sim O17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C36 \\sim C34 \\sim C45 \\sim O17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C44 \\sim C37 \\sim C39 \\sim O16: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C49 \\sim C38 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C29 \\sim C28 \\sim C50 \\sim O14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C48) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C39) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C48, C37A, C43, O16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C47, C35, C46, O17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C36, C45, O17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C39, C37, C44, O16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, C49, C30, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28, C50, C29, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C32, C51, C52, O15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C53, C31, C33, O15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(H45C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(C37A)=Sof(H37A)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C49)=Sof(H49)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C51)=Sof(H51)=1-
 FVAR(1)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 FVAR(1)
7.a Riding coordinates:
 C48(H48A,H48B,H48C)
7.b Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C31(H31), C34(H34), C37(H37), C47(H47), C37A(H37A),
 C49(H49), C51(H51)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16),
 C19(H19), C20(H20), C23(H23), C24(H24), C40(H40)
7.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C38(H38A,
 H38B,H38C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.49568(5) 0.65605(5) 0.50963(5) 0.02692(17) Uani 1 1 d . . . . .
Ti2 Ti 0.35294(5) 0.43808(5) 0.53195(5) 0.02729(17) Uani 1 1 d . . . . .
Ti3 Ti 0.49288(5) 0.45066(5) 0.25853(5) 0.02819(17) Uani 1 1 d . . . . .
Ti4 Ti 0.35474(5) 0.23136(5) 0.27894(5) 0.03234(18) Uani 1 1 d . . . . .
Ti5 Ti 0.57012(5) 0.32514(5) 0.31740(5) 0.03199(18) Uani 1 1 d . . . . .
O1 O 0.40948(18) 0.56797(19) 0.53668(18) 0.0284(5) Uani 1 1 d . . . . .
O2 O 0.51035(18) 0.55044(18) 0.39443(17) 0.0271(5) Uani 1 1 d . . . . .
O3 O 0.38065(17) 0.34604(18) 0.42234(18) 0.0280(5) Uani 1 1 d . . . . .
O4 O 0.43780(18) 0.33170(19) 0.26259(18) 0.0303(6) Uani 1 1 d . . . . .
O5 O 0.61919(19) 0.45237(19) 0.32436(18) 0.0305(6) Uani 1 1 d . . . . .
O6 O 0.47626(19) 0.23489(19) 0.33918(19) 0.0314(6) Uani 1 1 d . . . . .
O7 O 0.6994(2) 0.6639(2) 0.4220(2) 0.0358(6) Uani 1 1 d . . . . .
O8 O 0.5893(2) 0.5763(2) 0.2644(2) 0.0350(6) Uani 1 1 d . . . . .
O9 O 0.4019(2) 0.2113(2) 0.4724(2) 0.0361(6) Uani 1 1 d . . . . .
O10 O 0.2855(2) 0.1349(2) 0.3215(2) 0.0420(7) Uani 1 1 d . . . . .
O11 O 0.5106(2) 0.3471(2) 0.12467(19) 0.0360(6) Uani 1 1 d . . . . .
O12 O 0.5456(2) 0.2394(2) 0.1640(2) 0.0408(7) Uani 1 1 d . . . . .
O13 O 0.4087(2) 0.6823(2) 0.4474(2) 0.0378(6) Uani 1 1 d . . . . .
O14 O 0.22775(18) 0.4030(2) 0.4719(2) 0.0398(6) Uani 1 1 d D U . . .
O15 O 0.3894(2) 0.4441(2) 0.1815(2) 0.0418(7) Uani 1 1 d D . . . .
O16 O 0.3062(2) 0.1159(2) 0.1509(2) 0.0519(8) Uani 1 1 d . U . . .
O17 O 0.6697(2) 0.2924(3) 0.3369(2) 0.0505(8) Uani 1 1 d D U . . .
O18 O 0.2378(2) 0.2636(2) 0.2413(2) 0.0450(7) Uani 1 1 d . . . . .
N1 N 0.1636(3) 0.3695(3) 0.2453(3) 0.0577(11) Uani 1 1 d . . . . .
C1 C 0.6677(3) 0.6517(3) 0.3376(3) 0.0323(8) Uani 1 1 d . . . . .
C2 C 0.7258(3) 0.7310(3) 0.3215(3) 0.0364(9) Uani 1 1 d . . . . .
C3 C 0.8213(3) 0.8008(3) 0.3846(3) 0.0462(11) Uani 1 1 d . . . . .
H3 H 0.850014 0.799758 0.439441 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8745(4) 0.8722(4) 0.3671(4) 0.0552(12) Uani 1 1 d . . . . .
H4 H 0.939277 0.918001 0.409947 0.066 Uiso 1 1 calc R U . . .
C5 C 0.8348(4) 0.8775(4) 0.2884(4) 0.0594(13) Uani 1 1 d . . . . .
C6 C 0.8934(5) 0.9547(5) 0.2686(5) 0.098(2) Uani 1 1 d . . . . .
H6A H 0.958698 0.995189 0.317942 0.146 Uiso 1 1 calc R U . . .
H6B H 0.863521 1.002118 0.273861 0.146 Uiso 1 1 calc R U . . .
H6C H 0.895213 0.915915 0.201292 0.146 Uiso 1 1 calc R U . . .
C7 C 0.7384(4) 0.8095(4) 0.2265(4) 0.0611(14) Uani 1 1 d . . . . .
H7 H 0.709049 0.813654 0.174148 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6844(4) 0.7349(4) 0.2411(3) 0.0498(11) Uani 1 1 d . . . . .
H8 H 0.620350 0.687585 0.196905 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5262(3) 0.2654(3) 0.1024(3) 0.0378(9) Uani 1 1 d . . . . .
C10 C 0.5255(3) 0.1973(3) -0.0016(3) 0.0399(10) Uani 1 1 d . . . . .
C11 C 0.5013(4) 0.2191(4) -0.0736(3) 0.0528(12) Uani 1 1 d . . . . .
H11 H 0.486275 0.277241 -0.056190 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4995(4) 0.1542(4) -0.1715(4) 0.0659(15) Uani 1 1 d . . . . .
H12 H 0.483344 0.169932 -0.218909 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5211(5) 0.0669(4) -0.2005(4) 0.0664(16) Uani 1 1 d . . . . .
C14 C 0.5226(6) -0.0001(5) -0.3052(4) 0.101(3) Uani 1 1 d . . . . .
H14A H 0.471488 -0.006269 -0.354151 0.152 Uiso 1 1 calc R U . . .
H14B H 0.512806 -0.069835 -0.321392 0.152 Uiso 1 1 calc R U . . .
H14C H 0.584638 0.032814 -0.307236 0.152 Uiso 1 1 calc R U . . .
C15 C 0.5465(5) 0.0472(4) -0.1269(4) 0.0703(16) Uani 1 1 d . . . . .
H15 H 0.564101 -0.009211 -0.143200 0.084 Uiso 1 1 calc R U . . .
C16 C 0.5462(4) 0.1095(4) -0.0305(3) 0.0549(13) Uani 1 1 d . . . . .
H16 H 0.560142 0.092182 0.016059 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3213(3) 0.1408(3) 0.4022(3) 0.0376(9) Uani 1 1 d . . . . .
C18 C 0.2627(3) 0.0570(3) 0.4130(3) 0.0411(10) Uani 1 1 d . . . . .
C19 C 0.1704(4) -0.0198(4) 0.3404(4) 0.0577(13) Uani 1 1 d . . . . .
H19 H 0.144282 -0.019164 0.284457 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1186(4) -0.0961(4) 0.3526(5) 0.0727(16) Uani 1 1 d . . . . .
H20 H 0.057736 -0.148229 0.302903 0.087 Uiso 1 1 calc R U . . .
C21 C 0.1530(4) -0.0985(4) 0.4357(5) 0.0652(15) Uani 1 1 d . . . . .
C22 C 0.0923(5) -0.1841(5) 0.4458(6) 0.096(2) Uani 1 1 d . . . . .
H22A H 0.024255 -0.205928 0.412764 0.144 Uiso 1 1 calc R U . . .
H22B H 0.106018 -0.156398 0.516686 0.144 Uiso 1 1 calc R U . . .
H22C H 0.108206 -0.244359 0.414267 0.144 Uiso 1 1 calc R U . . .
C23 C 0.2435(4) -0.0229(4) 0.5069(5) 0.0621(14) Uani 1 1 d . . . . .
H23 H 0.268697 -0.023746 0.562982 0.074 Uiso 1 1 calc R U . . .
C24 C 0.2987(3) 0.0558(3) 0.4966(4) 0.0466(11) Uani 1 1 d . . . . .
H24 H 0.359802 0.107397 0.546090 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4040(4) 0.7503(4) 0.4159(4) 0.0568(13) Uani 1 1 d . . . . .
H25 H 0.459069 0.819861 0.466013 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3130(5) 0.7666(5) 0.4159(5) 0.087(2) Uani 1 1 d . . . . .
H26A H 0.258000 0.701643 0.361705 0.130 Uiso 1 1 calc R U . . .
H26B H 0.316521 0.822282 0.406015 0.130 Uiso 1 1 calc R U . . .
H26C H 0.305577 0.786329 0.480064 0.130 Uiso 1 1 calc R U . . .
C27 C 0.4174(5) 0.7083(5) 0.3156(4) 0.0763(17) Uani 1 1 d . . . . .
H27A H 0.480319 0.706351 0.322659 0.114 Uiso 1 1 calc R U . . .
H27B H 0.413353 0.754103 0.293727 0.114 Uiso 1 1 calc R U . . .
H27C H 0.367309 0.637647 0.265870 0.114 Uiso 1 1 calc R U . . .
C28 C 0.1286(7) 0.3593(9) 0.4575(13) 0.063(3) Uani 0.625(6) 1 d D U P A 1
H28 H 0.097696 0.386662 0.424021 0.076 Uiso 0.625(6) 1 calc R U P A 1
C29 C 0.1108(7) 0.3991(9) 0.5508(8) 0.085(3) Uani 0.625(6) 1 d D U P A 1
H29A H 0.042614 0.363382 0.536445 0.127 Uiso 0.625(6) 1 calc R U P A 1
H29B H 0.128936 0.474392 0.585169 0.127 Uiso 0.625(6) 1 calc R U P A 1
H29C H 0.148704 0.386391 0.593518 0.127 Uiso 0.625(6) 1 calc R U P A 1
C30 C 0.100(2) 0.2323(17) 0.381(3) 0.080(6) Uani 0.375(6) 1 d D U P A 2
H30A H 0.030891 0.193677 0.362038 0.120 Uiso 0.375(6) 1 calc R U P A 2
H30B H 0.135406 0.205596 0.409360 0.120 Uiso 0.375(6) 1 calc R U P A 2
H30C H 0.113279 0.223178 0.321973 0.120 Uiso 0.375(6) 1 calc R U P A 2
C31 C 0.3465(6) 0.4043(8) 0.0746(6) 0.055(2) Uani 0.625(6) 1 d D . P A 1
H31 H 0.358411 0.340964 0.034827 0.066 Uiso 0.625(6) 1 calc R U P A 1
C32 C 0.368(2) 0.466(3) 0.045(3) 0.082(6) Uani 0.375(6) 1 d D . P A 2
H32A H 0.430354 0.461660 0.050861 0.122 Uiso 0.375(6) 1 calc R U P A 2
H32B H 0.378483 0.539064 0.075721 0.122 Uiso 0.375(6) 1 calc R U P A 2
H32C H 0.328423 0.424872 -0.026319 0.122 Uiso 0.375(6) 1 calc R U P A 2
C33 C 0.2382(7) 0.3666(12) 0.0452(8) 0.098(4) Uani 0.625(6) 1 d D . P A 1
H33A H 0.222515 0.426882 0.077244 0.147 Uiso 0.625(6) 1 calc R U P A 1
H33B H 0.214205 0.320955 0.066875 0.147 Uiso 0.625(6) 1 calc R U P A 1
H33C H 0.208265 0.327637 -0.027590 0.147 Uiso 0.625(6) 1 calc R U P A 1
C34 C 0.7075(12) 0.2194(13) 0.2810(13) 0.076(3) Uani 0.375(6) 1 d D U P A 2
H34 H 0.654503 0.160422 0.216313 0.091 Uiso 0.375(6) 1 calc R U P A 2
C35 C 0.8274(10) 0.3252(13) 0.4237(12) 0.174(7) Uani 0.625(6) 1 d D U P A 1
H35A H 0.819474 0.384861 0.474944 0.261 Uiso 0.625(6) 1 calc R U P A 1
H35B H 0.879044 0.350339 0.403621 0.261 Uiso 0.625(6) 1 calc R U P A 1
H35C H 0.843458 0.287059 0.450765 0.261 Uiso 0.625(6) 1 calc R U P A 1
C36 C 0.7444(19) 0.1736(19) 0.3306(17) 0.107(5) Uani 0.375(6) 1 d D U P A 2
H36A H 0.810740 0.221038 0.376356 0.160 Uiso 0.375(6) 1 calc R U P A 2
H36B H 0.741737 0.106063 0.279831 0.160 Uiso 0.375(6) 1 calc R U P A 2
H36C H 0.704876 0.163420 0.368287 0.160 Uiso 0.375(6) 1 calc R U P A 2
C37 C 0.2390(9) 0.0275(10) 0.0630(8) 0.101(3) Uani 0.625(6) 1 d D U P A 1
H37 H 0.252092 -0.027919 0.066877 0.122 Uiso 0.625(6) 1 calc R U P A 1
C39 C 0.1356(9) 0.0021(11) 0.0645(11) 0.151(6) Uani 0.625(6) 1 d D U P A 1
H39A H 0.106485 0.036598 0.041107 0.227 Uiso 0.625(6) 1 calc R U P A 1
H39B H 0.138014 0.027399 0.132859 0.227 Uiso 0.625(6) 1 calc R U P A 1
H39C H 0.097246 -0.073638 0.020558 0.227 Uiso 0.625(6) 1 calc R U P A 1
C40 C 0.2388(3) 0.3537(4) 0.2747(3) 0.0462(11) Uani 1 1 d . . . . .
H40 H 0.296526 0.413180 0.323500 0.055 Uiso 1 1 calc R U . . .
C41 C 0.0712(4) 0.2791(5) 0.1672(5) 0.0849(19) Uani 1 1 d . . . . .
H41A H 0.080042 0.214180 0.139521 0.127 Uiso 1 1 calc R U . . .
H41B H 0.050986 0.288252 0.113633 0.127 Uiso 1 1 calc R U . . .
H41C H 0.022163 0.275614 0.197124 0.127 Uiso 1 1 calc R U . . .
C42 C 0.1707(5) 0.4782(5) 0.2893(5) 0.0859(19) Uani 1 1 d . . . . .
H42A H 0.234635 0.528517 0.340131 0.129 Uiso 1 1 calc R U . . .
H42B H 0.122444 0.486841 0.320206 0.129 Uiso 1 1 calc R U . . .
H42C H 0.159746 0.490287 0.236529 0.129 Uiso 1 1 calc R U . . .
C45 C 0.7895(14) 0.2688(16) 0.2559(16) 0.109(5) Uani 0.375(6) 1 d D U P A 2
H45A H 0.763729 0.280933 0.206281 0.164 Uiso 0.375(6) 1 calc R U P A 2
H45B H 0.820445 0.221468 0.228809 0.164 Uiso 0.375(6) 1 calc R U P A 2
H45C H 0.836578 0.335494 0.316732 0.164 Uiso 0.375(6) 1 calc R U P A 2
C46 C 0.7084(13) 0.1477(12) 0.2583(14) 0.187(9) Uani 0.625(6) 1 d D U P A 1
H46A H 0.643834 0.107833 0.250535 0.280 Uiso 0.625(6) 1 calc R U P A 1
H46B H 0.751924 0.119747 0.273910 0.280 Uiso 0.625(6) 1 calc R U P A 1
H46C H 0.707134 0.142104 0.196054 0.280 Uiso 0.625(6) 1 calc R U P A 1
C47 C 0.7418(8) 0.2584(10) 0.3403(11) 0.121(4) Uani 0.625(6) 1 d D U P A 1
H47 H 0.767794 0.283439 0.300924 0.145 Uiso 0.625(6) 1 calc R U P A 1
C48 C 0.187(2) -0.0520(14) 0.018(2) 0.159(8) Uani 0.375(6) 1 d D U P A 2
H48A H 0.137157 -0.096565 -0.049045 0.239 Uiso 0.375(6) 1 d R U P A 2
H48B H 0.160757 -0.058105 0.065305 0.239 Uiso 0.375(6) 1 d R U P A 2
H48C H 0.239787 -0.074085 0.015575 0.239 Uiso 0.375(6) 1 d R U P A 2
C44 C 0.2603(14) 0.0116(14) -0.0249(9) 0.166(6) Uani 0.625(6) 1 d D U P A 1
H44A H 0.240730 -0.063098 -0.073748 0.248 Uiso 0.625(6) 1 calc R U P A 1
H44B H 0.329168 0.049511 -0.005626 0.248 Uiso 0.625(6) 1 calc R U P A 1
H44C H 0.225284 0.037856 -0.054558 0.248 Uiso 0.625(6) 1 calc R U P A 1
C43 C 0.2685(19) 0.094(2) -0.0067(14) 0.132(7) Uani 0.375(6) 1 d D U P A 2
H43A H 0.332680 0.095407 0.005654 0.198 Uiso 0.375(6) 1 calc R U P A 2
H43B H 0.273416 0.163779 0.013804 0.198 Uiso 0.375(6) 1 calc R U P A 2
H43C H 0.229921 0.043758 -0.078034 0.198 Uiso 0.375(6) 1 calc R U P A 2
C37A C 0.2227(16) 0.0629(14) 0.0514(13) 0.097(4) Uani 0.375(6) 1 d D U P A 2
H37A H 0.171756 0.088668 0.063748 0.117 Uiso 0.375(6) 1 calc R U P A 2
C38 C 0.0824(12) 0.4219(16) 0.479(2) 0.113(7) Uani 0.375(6) 1 d D U P A 2
H38A H 0.080922 0.439744 0.429888 0.170 Uiso 0.375(6) 1 calc R U P A 2
H38B H 0.118939 0.485571 0.546321 0.170 Uiso 0.375(6) 1 calc R U P A 2
H38C H 0.016919 0.388642 0.473689 0.170 Uiso 0.375(6) 1 calc R U P A 2
C49 C 0.1293(14) 0.3475(16) 0.458(3) 0.092(6) Uani 0.375(6) 1 d D U P A 2
H49 H 0.139759 0.349464 0.521096 0.110 Uiso 0.375(6) 1 calc R U P A 2
C50 C 0.0769(13) 0.2411(11) 0.3851(16) 0.081(5) Uani 0.625(6) 1 d D U P A 1
H50A H 0.092619 0.208395 0.418755 0.122 Uiso 0.625(6) 1 calc R U P A 1
H50B H 0.097140 0.218277 0.327310 0.122 Uiso 0.625(6) 1 calc R U P A 1
H50C H 0.007680 0.220316 0.362586 0.122 Uiso 0.625(6) 1 calc R U P A 1
C52 C 0.2635(13) 0.3001(13) 0.0312(11) 0.083(5) Uani 0.375(6) 1 d D . P A 2
H52A H 0.223943 0.276541 -0.035248 0.124 Uiso 0.375(6) 1 calc R U P A 2
H52B H 0.222504 0.278189 0.062510 0.124 Uiso 0.375(6) 1 calc R U P A 2
H52C H 0.309902 0.269251 0.025042 0.124 Uiso 0.375(6) 1 calc R U P A 2
C51 C 0.3179(11) 0.4221(13) 0.0974(10) 0.061(4) Uani 0.375(6) 1 d D . P A 2
H51 H 0.273212 0.454615 0.120168 0.074 Uiso 0.375(6) 1 calc R U P A 2
C53 C 0.4011(12) 0.4843(16) 0.0573(16) 0.075(4) Uani 0.625(6) 1 d D . P A 1
H53A H 0.378242 0.455364 -0.014221 0.112 Uiso 0.625(6) 1 calc R U P A 1
H53B H 0.469548 0.501547 0.080868 0.112 Uiso 0.625(6) 1 calc R U P A 1
H53C H 0.390685 0.547736 0.094128 0.112 Uiso 0.625(6) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ti4 Ti1 Ti2 76.55(2) 2_666 2_666 ?
Ti5 Ti1 Ti2 117.42(3) 2_666 2_666 ?
Ti5 Ti1 Ti4 59.75(2) 2_666 2_666 ?
O1 Ti1 Ti2 103.41(8) . 2_666 ?
O1 Ti1 Ti4 89.40(8) . 2_666 ?
O1 Ti1 Ti5 40.78(7) . 2_666 ?
O1 Ti1 O3 95.64(10) . 2_666 ?
O1 Ti1 O6 79.88(10) . 2_666 ?
O1 Ti1 O9 161.91(11) . 2_666 ?
O2 Ti1 Ti2 43.21(7) . 2_666 ?
O2 Ti1 Ti4 119.69(8) . 2_666 ?
O2 Ti1 Ti5 137.70(7) . 2_666 ?
O2 Ti1 O1 100.09(10) . . ?
O2 Ti1 O3 79.06(10) . 2_666 ?
O2 Ti1 O6 158.05(11) . 2_666 ?
O2 Ti1 O9 96.98(10) . 2_666 ?
O3 Ti1 Ti2 36.11(7) 2_666 2_666 ?
O3 Ti1 Ti4 40.64(7) 2_666 2_666 ?
O3 Ti1 Ti5 88.34(7) 2_666 2_666 ?
O3 Ti1 O6 79.10(10) 2_666 2_666 ?
O3 Ti1 O9 81.70(10) 2_666 2_666 ?
O6 Ti1 Ti2 115.13(8) 2_666 2_666 ?
O6 Ti1 Ti4 38.60(7) 2_666 2_666 ?
O6 Ti1 Ti5 39.17(7) 2_666 2_666 ?
O6 Ti1 O9 82.05(10) 2_666 2_666 ?
O9 Ti1 Ti2 85.04(8) 2_666 2_666 ?
O9 Ti1 Ti4 76.89(8) 2_666 2_666 ?
O9 Ti1 Ti5 121.12(8) 2_666 2_666 ?
O13 Ti1 Ti2 139.50(9) . 2_666 ?
O13 Ti1 Ti4 137.41(9) . 2_666 ?
O13 Ti1 Ti5 101.55(9) . 2_666 ?
O13 Ti1 O1 98.89(12) . . ?
O13 Ti1 O2 99.98(11) . . ?
O13 Ti1 O3 165.37(11) . 2_666 ?
O13 Ti1 O6 101.71(11) . 2_666 ?
O13 Ti1 O9 83.94(12) . 2_666 ?
Ti3 Ti2 Ti1 75.05(2) 2_666 2_666 ?
Ti5 Ti2 Ti1 117.17(3) 2_666 2_666 ?
Ti5 Ti2 Ti3 59.59(2) 2_666 2_666 ?
O1 Ti2 Ti1 102.37(8) . 2_666 ?
O1 Ti2 Ti3 88.50(7) . 2_666 ?
O1 Ti2 Ti5 41.61(7) . 2_666 ?
O1 Ti2 O2 95.12(10) . 2_666 ?
O1 Ti2 O5 79.32(10) . 2_666 ?
O1 Ti2 O7 160.84(11) . 2_666 ?
O2 Ti2 Ti1 37.43(6) 2_666 2_666 ?
O2 Ti2 Ti3 37.68(6) 2_666 2_666 ?
O2 Ti2 Ti5 87.24(7) 2_666 2_666 ?
O3 Ti2 Ti1 40.04(7) . 2_666 ?
O3 Ti2 Ti3 114.91(8) . 2_666 ?
O3 Ti2 Ti5 136.47(8) . 2_666 ?
O3 Ti2 O1 99.06(10) . . ?
O3 Ti2 O2 77.23(10) . 2_666 ?
O3 Ti2 O5 155.64(11) . 2_666 ?
O3 Ti2 O7 98.53(10) . 2_666 ?
O5 Ti2 Ti1 116.13(8) 2_666 2_666 ?
O5 Ti2 Ti3 41.10(7) 2_666 2_666 ?
O5 Ti2 Ti5 37.77(7) 2_666 2_666 ?
O5 Ti2 O2 78.71(10) 2_666 2_666 ?
O5 Ti2 O7 81.52(10) 2_666 2_666 ?
O7 Ti2 Ti1 86.38(8) 2_666 2_666 ?
O7 Ti2 Ti3 77.21(8) 2_666 2_666 ?
O7 Ti2 Ti5 119.23(8) 2_666 2_666 ?
O7 Ti2 O2 81.41(10) 2_666 2_666 ?
O14 Ti2 Ti1 138.64(10) . 2_666 ?
O14 Ti2 Ti3 141.56(10) . 2_666 ?
O14 Ti2 Ti5 101.92(10) . 2_666 ?
O14 Ti2 O1 97.90(12) . . ?
O14 Ti2 O2 166.95(11) . 2_666 ?
O14 Ti2 O3 101.51(12) . . ?
O14 Ti2 O5 102.78(12) . 2_666 ?
O14 Ti2 O7 85.97(12) . 2_666 ?
O2 Ti3 Ti2 43.91(8) . 2_666 ?
O2 Ti3 O5 83.48(10) . . ?
O2 Ti3 O8 87.06(10) . . ?
O2 Ti3 O11 165.17(11) . . ?
O4 Ti3 Ti2 89.21(8) . 2_666 ?
O4 Ti3 O2 94.41(10) . . ?
O4 Ti3 O5 82.13(10) . . ?
O4 Ti3 O8 163.70(12) . . ?
O4 Ti3 O11 86.58(10) . . ?
O5 Ti3 Ti2 39.64(7) . 2_666 ?
O5 Ti3 O8 81.91(10) . . ?
O5 Ti3 O11 82.00(10) . . ?
O8 Ti3 Ti2 80.60(8) . 2_666 ?
O8 Ti3 O11 87.93(10) . . ?
O11 Ti3 Ti2 121.40(8) . 2_666 ?
O15 Ti3 Ti2 148.70(10) . 2_666 ?
O15 Ti3 O2 105.57(12) . . ?
O15 Ti3 O4 102.24(12) . . ?
O15 Ti3 O5 169.44(12) . . ?
O15 Ti3 O8 92.95(12) . . ?
O15 Ti3 O11 88.63(12) . . ?
O3 Ti4 Ti1 41.77(7) . 2_666 ?
O3 Ti4 O10 81.97(10) . . ?
O3 Ti4 O18 85.14(11) . . ?
O4 Ti4 Ti1 88.51(8) . 2_666 ?
O4 Ti4 O3 91.12(10) . . ?
O4 Ti4 O6 82.52(11) . . ?
O4 Ti4 O10 169.38(11) . . ?
O4 Ti4 O18 91.43(11) . . ?
O6 Ti4 Ti1 41.87(7) . 2_666 ?
O6 Ti4 O3 83.49(10) . . ?
O6 Ti4 O10 88.67(11) . . ?
O6 Ti4 O18 167.00(11) . . ?
O10 Ti4 Ti1 80.97(8) . 2_666 ?
O16 Ti4 Ti1 144.25(11) . 2_666 ?
O16 Ti4 O3 167.61(13) . . ?
O16 Ti4 O4 99.37(12) . . ?
O16 Ti4 O6 104.30(13) . . ?
O16 Ti4 O10 88.50(12) . . ?
O16 Ti4 O18 88.00(14) . . ?
O18 Ti4 Ti1 126.88(9) . 2_666 ?
O18 Ti4 O10 95.98(12) . . ?
Ti2 Ti5 Ti1 77.00(2) 2_666 2_666 ?
O1 Ti5 Ti1 38.18(7) 2_666 2_666 ?
O1 Ti5 Ti2 40.10(7) 2_666 2_666 ?
O1 Ti5 O4 91.92(10) 2_666 . ?
O1 Ti5 O12 168.08(10) 2_666 . ?
O4 Ti5 Ti1 84.92(7) . 2_666 ?
O4 Ti5 Ti2 86.12(7) . 2_666 ?
O5 Ti5 Ti1 115.33(8) . 2_666 ?
O5 Ti5 Ti2 39.87(7) . 2_666 ?
O5 Ti5 O1 79.91(10) . 2_666 ?
O5 Ti5 O4 79.56(10) . . ?
O5 Ti5 O6 148.30(11) . . ?
O5 Ti5 O12 89.52(11) . . ?
O6 Ti5 Ti1 42.17(7) . 2_666 ?
O6 Ti5 Ti2 117.27(8) . 2_666 ?
O6 Ti5 O1 80.27(10) . 2_666 ?
O6 Ti5 O4 76.64(10) . . ?
O6 Ti5 O12 106.78(11) . . ?
O12 Ti5 Ti1 148.43(9) . 2_666 ?
O12 Ti5 Ti2 129.33(8) . 2_666 ?
O12 Ti5 O4 80.67(10) . . ?
O17 Ti5 Ti1 101.51(10) . 2_666 ?
O17 Ti5 Ti2 105.79(11) . 2_666 ?
O17 Ti5 O1 99.83(13) . 2_666 ?
O17 Ti5 O4 167.40(13) . . ?
O17 Ti5 O5 106.82(13) . . ?
O17 Ti5 O6 100.76(13) . . ?
O17 Ti5 O12 88.43(13) . . ?
Ti1 O1 Ti2 152.93(14) . . ?
Ti1 O1 Ti5 101.04(11) . 2_666 ?
Ti2 O1 Ti5 98.30(10) . 2_666 ?
Ti1 O2 Ti2 99.36(10) . 2_666 ?
Ti3 O2 Ti1 161.67(14) . . ?
Ti3 O2 Ti2 98.41(10) . 2_666 ?
Ti2 O3 Ti1 103.85(11) . 2_666 ?
Ti2 O3 Ti4 157.29(14) . . ?
Ti4 O3 Ti1 97.59(11) . 2_666 ?
Ti3 O4 Ti4 161.97(15) . . ?
Ti3 O4 Ti5 97.38(11) . . ?
Ti4 O4 Ti5 97.27(10) . . ?
Ti2 O5 Ti3 99.26(11) 2_666 . ?
Ti5 O5 Ti2 102.36(11) . 2_666 ?
Ti5 O5 Ti3 100.36(12) . . ?
Ti4 O6 Ti1 99.53(11) . 2_666 ?
Ti4 O6 Ti5 103.17(11) . . ?
Ti5 O6 Ti1 98.66(11) . 2_666 ?
C1 O7 Ti2 129.6(3) . 2_666 ?
C1 O8 Ti3 127.2(2) . . ?
C17 O9 Ti1 130.9(2) . 2_666 ?
C17 O10 Ti4 125.8(3) . . ?
C9 O11 Ti3 127.4(2) . . ?
C9 O12 Ti5 127.7(3) . . ?
C25 O13 Ti1 141.1(3) . . ?
C28 O14 Ti2 151.5(9) . . ?
C49 O14 Ti2 145.0(18) . . ?
C31 O15 Ti3 136.5(4) . . ?
C51 O15 Ti3 162.7(8) . . ?
C37 O16 Ti4 158.2(6) . . ?
C37A O16 Ti4 139.0(9) . . ?
C34 O17 Ti5 139.9(8) . . ?
C47 O17 Ti5 173.5(6) . . ?
C40 O18 Ti4 126.4(3) . . ?
C40 N1 C41 120.6(4) . . ?
C40 N1 C42 120.4(4) . . ?
C41 N1 C42 119.0(4) . . ?
O7 C1 O8 125.0(3) . . ?
O7 C1 C2 118.3(4) . . ?
O8 C1 C2 116.7(3) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C8 118.7(4) . . ?
C8 C2 C1 120.0(4) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 C7 118.0(4) . . ?
C7 C5 C6 120.3(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 119.5 . . ?
C5 C7 C8 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C2 C8 C7 120.0(4) . . ?
C2 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O11 C9 O12 124.7(4) . . ?
O11 C9 C10 117.8(3) . . ?
O12 C9 C10 117.5(3) . . ?
C11 C10 C9 120.2(4) . . ?
C16 C10 C9 121.4(4) . . ?
C16 C10 C11 118.4(4) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 C15 117.4(4) . . ?
C15 C13 C14 121.3(5) . . ?
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 . . ?
C13 C15 H15 119.4 . . ?
C16 C15 C13 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C10 C16 H16 119.4 . . ?
C15 C16 C10 121.1(4) . . ?
C15 C16 H16 119.4 . . ?
O9 C17 O10 125.0(4) . . ?
O9 C17 C18 118.2(4) . . ?
O10 C17 C18 116.9(4) . . ?
C19 C18 C17 120.6(4) . . ?
C24 C18 C17 120.1(4) . . ?
C24 C18 C19 119.3(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(5) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 120.4(5) . . ?
C23 C21 C20 118.1(4) . . ?
C23 C21 C22 121.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 119.6 . . ?
C21 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C18 C24 C23 120.1(5) . . ?
C18 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O13 C25 H25 107.4 . . ?
O13 C25 C26 110.9(4) . . ?
O13 C25 C27 109.5(4) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 113.9(5) . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O14 C28 H28 104.6 . . ?
O14 C28 C29 113.2(11) . . ?
O14 C28 C50 115.1(10) . . ?
C29 C28 H28 104.6 . . ?
C29 C28 C50 113.2(14) . . ?
C50 C28 H28 104.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C49 C30 H30A 109.5 . . ?
C49 C30 H30B 109.5 . . ?
C49 C30 H30C 109.5 . . ?
O15 C31 H31 106.4 . . ?
O15 C31 C33 108.9(7) . . ?
O15 C31 C53 108.9(10) . . ?
C33 C31 H31 106.4 . . ?
C53 C31 H31 106.4 . . ?
C53 C31 C33 119.0(11) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C51 C32 H32A 109.5 . . ?
C51 C32 H32B 109.5 . . ?
C51 C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O17 C34 H34 107.5 . . ?
O17 C34 C36 115.3(13) . . ?
O17 C34 C45 112.1(12) . . ?
C36 C34 H34 107.5 . . ?
C36 C34 C45 106.7(17) . . ?
C45 C34 H34 107.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C47 C35 H35A 109.5 . . ?
C47 C35 H35B 109.5 . . ?
C47 C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O16 C37 H37 101.1 . . ?
O16 C37 C39 112.7(9) . . ?
O16 C37 C44 113.8(11) . . ?
C39 C37 H37 101.1 . . ?
C44 C37 H37 101.1 . . ?
C44 C37 C39 122.6(13) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O18 C40 N1 123.9(4) . . ?
O18 C40 H40 118.0 . . ?
N1 C40 H40 118.0 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C45 H45A 109.5 . . ?
C34 C45 H45B 109.5 . . ?
C34 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
O17 C47 C35 118.3(10) . . ?
O17 C47 C46 111.3(9) . . ?
O17 C47 H47 92.6 . . ?
C35 C47 C46 129.8(11) . . ?
C35 C47 H47 92.6 . . ?
C46 C47 H47 92.6 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37A C48 H48A 109.3 . . ?
C37A C48 H48B 108.0 . . ?
C37A C48 H48C 111.1 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37A C43 H43A 109.5 . . ?
C37A C43 H43B 109.5 . . ?
C37A C43 H43C 109.5 . . ?
O16 C37A H37A 111.0 . . ?
C48 C37A O16 100.2(14) . . ?
C48 C37A H37A 111.0 . . ?
C43 C37A O16 103.8(15) . . ?
C43 C37A C48 119(2) . . ?
C43 C37A H37A 111.0 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C49 C38 H38A 109.5 . . ?
C49 C38 H38B 109.5 . . ?
C49 C38 H38C 109.5 . . ?
O14 C49 C30 107.0(17) . . ?
O14 C49 C38 106.9(15) . . ?
O14 C49 H49 100.7 . . ?
C30 C49 H49 100.7 . . ?
C38 C49 C30 135(3) . . ?
C38 C49 H49 100.7 . . ?
C28 C50 H50A 109.5 . . ?
C28 C50 H50B 109.5 . . ?
C28 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
O15 C51 C32 108.9(16) . . ?
O15 C51 C52 103.7(11) . . ?
O15 C51 H51 110.2 . . ?
C32 C51 C52 113(2) . . ?
C32 C51 H51 110.2 . . ?
C52 C51 H51 110.2 . . ?
C31 C53 H53A 109.5 . . ?
C31 C53 H53B 109.5 . . ?
C31 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
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 Ti2 3.0793(9) 2_666 ?
Ti1 Ti4 3.0364(10) 2_666 ?
Ti1 Ti5 3.0264(9) 2_666 ?
Ti1 O1 1.906(2) . ?
Ti1 O2 1.897(2) . ?
Ti1 O3 2.040(2) 2_666 ?
Ti1 O6 2.055(3) 2_666 ?
Ti1 O9 2.089(3) 2_666 ?
Ti1 O13 1.796(3) . ?
Ti2 Ti3 3.0477(9) 2_666 ?
Ti2 Ti5 3.0016(10) 2_666 ?
Ti2 O1 1.954(2) . ?
Ti2 O2 2.137(2) 2_666 ?
Ti2 O3 1.869(2) . ?
Ti2 O5 1.970(2) 2_666 ?
Ti2 O7 2.109(2) 2_666 ?
Ti2 O14 1.782(3) . ?
Ti3 O2 1.883(2) . ?
Ti3 O4 1.875(2) . ?
Ti3 O5 2.030(3) . ?
Ti3 O8 2.067(3) . ?
Ti3 O11 2.096(3) . ?
Ti3 O15 1.786(3) . ?
Ti4 O3 1.995(2) . ?
Ti4 O4 1.898(2) . ?
Ti4 O6 1.921(3) . ?
Ti4 O10 2.071(3) . ?
Ti4 O16 1.787(3) . ?
Ti4 O18 2.069(3) . ?
Ti5 O1 2.014(2) 2_666 ?
Ti5 O4 2.121(3) . ?
Ti5 O5 1.882(2) . ?
Ti5 O6 1.934(3) . ?
Ti5 O12 2.054(3) . ?
Ti5 O17 1.768(3) . ?
O7 C1 1.265(4) . ?
O8 C1 1.267(5) . ?
O9 C17 1.256(5) . ?
O10 C17 1.273(5) . ?
O11 C9 1.267(4) . ?
O12 C9 1.271(5) . ?
O13 C25 1.410(5) . ?
O14 C28 1.404(8) . ?
O14 C49 1.432(14) . ?
O15 C31 1.459(7) . ?
O15 C51 1.410(11) . ?
O16 C37 1.340(10) . ?
O16 C37A 1.521(18) . ?
O17 C34 1.416(11) . ?
O17 C47 1.360(8) . ?
O18 C40 1.249(5) . ?
N1 C40 1.306(5) . ?
N1 C41 1.465(7) . ?
N1 C42 1.466(7) . ?
C1 C2 1.486(5) . ?
C2 C3 1.376(6) . ?
C2 C8 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(7) . ?
C5 C6 1.504(6) . ?
C5 C7 1.380(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.386(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.480(5) . ?
C10 C11 1.388(6) . ?
C10 C16 1.382(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(7) . ?
C13 C14 1.500(7) . ?
C13 C15 1.391(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.486(5) . ?
C18 C19 1.393(6) . ?
C18 C24 1.380(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(8) . ?
C21 C22 1.513(7) . ?
C21 C23 1.367(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.399(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9800 . ?
C25 C26 1.484(7) . ?
C25 C27 1.495(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.428(15) . ?
C28 C50 1.490(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C49 1.487(16) . ?
C31 H31 0.9800 . ?
C31 C33 1.494(11) . ?
C31 C53 1.489(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C51 1.517(17) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C36 1.461(16) . ?
C34 C45 1.509(16) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C47 1.375(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9800 . ?
C37 C39 1.526(14) . ?
C37 C44 1.423(14) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C47 1.444(13) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9601 . ?
C48 H48C 0.9601 . ?
C48 C37A 1.510(17) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C37A 1.445(17) . ?
C37A H37A 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C49 1.475(17) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C51 1.534(16) . ?
C51 H51 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
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 Ti2 O3 Ti4 160.3(4) 2_666 . . . ?
Ti1 Ti2 O14 C28 95.5(11) 2_666 . . . ?
Ti1 Ti2 O14 C49 87(2) 2_666 . . . ?
Ti1 Ti4 O4 Ti3 -97.9(5) 2_666 . . . ?
Ti1 Ti4 O4 Ti5 46.21(8) 2_666 . . . ?
Ti1 Ti4 O16 C37 125.5(17) 2_666 . . . ?
Ti1 Ti4 O16 C37A 172.7(12) 2_666 . . . ?
Ti1 Ti5 O5 Ti2 17.27(13) 2_666 . . 2_666 ?
Ti1 Ti5 O5 Ti3 -84.72(10) 2_666 . . . ?
Ti1 Ti5 O17 C34 133.4(11) 2_666 . . . ?
Ti1 O9 C17 O10 2.2(6) 2_666 . . . ?
Ti1 O9 C17 C18 -178.2(2) 2_666 . . . ?
Ti1 O13 C25 C26 -151.1(4) . . . . ?
Ti1 O13 C25 C27 82.4(6) . . . . ?
Ti2 Ti1 O2 Ti3 -165.6(5) 2_666 . . . ?
Ti2 Ti1 O13 C25 -70.8(5) 2_666 . . . ?
Ti2 Ti3 O2 Ti1 165.7(5) 2_666 . . . ?
Ti2 Ti3 O4 Ti4 99.6(5) 2_666 . . . ?
Ti2 Ti3 O4 Ti5 -44.56(8) 2_666 . . . ?
Ti2 Ti3 O15 C31 153.0(6) 2_666 . . . ?
Ti2 Ti3 O15 C51 157(2) 2_666 . . . ?
Ti2 Ti5 O5 Ti3 -101.98(14) 2_666 . . . ?
Ti2 Ti5 O17 C34 -147.0(11) 2_666 . . . ?
Ti2 O7 C1 O8 7.0(6) 2_666 . . . ?
Ti2 O7 C1 C2 -172.9(2) 2_666 . . . ?
Ti2 O14 C28 C29 49.0(18) . . . . ?
Ti2 O14 C28 C50 -83(2) . . . . ?
Ti2 O14 C49 C30 -80(4) . . . . ?
Ti2 O14 C49 C38 129.9(19) . . . . ?
Ti3 Ti2 O3 Ti1 5.91(12) 2_666 . . 2_666 ?
Ti3 Ti2 O3 Ti4 166.2(3) 2_666 . . . ?
Ti3 Ti2 O14 C28 -47.9(11) 2_666 . . . ?
Ti3 Ti2 O14 C49 -57(2) 2_666 . . . ?
Ti3 O8 C1 O7 -1.7(6) . . . . ?
Ti3 O8 C1 C2 178.2(2) . . . . ?
Ti3 O11 C9 O12 -8.9(6) . . . . ?
Ti3 O11 C9 C10 173.4(3) . . . . ?
Ti3 O15 C31 C33 148.4(8) . . . . ?
Ti3 O15 C31 C53 -80.3(13) . . . . ?
Ti3 O15 C51 C32 -56(4) . . . . ?
Ti3 O15 C51 C52 65(3) . . . . ?
Ti4 Ti1 O2 Ti2 -3.78(12) 2_666 . . 2_666 ?
Ti4 Ti1 O2 Ti3 -169.4(4) 2_666 . . . ?
Ti4 Ti1 O13 C25 67.3(5) 2_666 . . . ?
Ti4 O10 C17 O9 5.3(6) . . . . ?
Ti4 O10 C17 C18 -174.3(3) . . . . ?
Ti4 O16 C37 C39 1(3) . . . . ?
Ti4 O16 C37 C44 146.4(15) . . . . ?
Ti4 O16 C37A C48 -136.3(17) . . . . ?
Ti4 O16 C37A C43 100.2(19) . . . . ?
Ti4 O18 C40 N1 177.2(3) . . . . ?
Ti5 Ti1 O2 Ti2 -80.19(13) 2_666 . . 2_666 ?
Ti5 Ti1 O2 Ti3 114.2(4) 2_666 . . . ?
Ti5 Ti1 O13 C25 124.8(4) 2_666 . . . ?
Ti5 Ti2 O3 Ti1 77.15(13) 2_666 . . 2_666 ?
Ti5 Ti2 O3 Ti4 -122.5(3) 2_666 . . . ?
Ti5 Ti2 O14 C28 -103.4(11) 2_666 . . . ?
Ti5 Ti2 O14 C49 -112(2) 2_666 . . . ?
Ti5 O12 C9 O11 -6.3(6) . . . . ?
Ti5 O12 C9 C10 171.4(3) . . . . ?
Ti5 O17 C34 C36 -137.9(15) . . . . ?
Ti5 O17 C34 C45 99.8(16) . . . . ?
O1 Ti1 O2 Ti2 -98.89(10) . . . 2_666 ?
O1 Ti1 O2 Ti3 95.5(4) . . . . ?
O1 Ti1 O13 C25 166.2(4) . . . . ?
O1 Ti2 O3 Ti1 98.48(11) . . . 2_666 ?
O1 Ti2 O3 Ti4 -101.2(3) . . . . ?
O1 Ti2 O14 C28 -145.5(10) . . . . ?
O1 Ti2 O14 C49 -154(2) . . . . ?
O1 Ti5 O5 Ti2 2.64(11) 2_666 . . 2_666 ?
O1 Ti5 O5 Ti3 -99.35(11) 2_666 . . . ?
O1 Ti5 O17 C34 172.3(11) 2_666 . . . ?
O2 Ti1 O13 C25 -91.8(4) . . . . ?
O2 Ti2 O3 Ti1 5.23(9) 2_666 . . 2_666 ?
O2 Ti2 O3 Ti4 165.6(4) 2_666 . . . ?
O2 Ti2 O14 C28 30.4(13) 2_666 . . . ?
O2 Ti2 O14 C49 22(2) 2_666 . . . ?
O2 Ti3 O4 Ti4 55.9(5) . . . . ?
O2 Ti3 O4 Ti5 -88.20(11) . . . . ?
O2 Ti3 O15 C31 164.1(6) . . . . ?
O2 Ti3 O15 C51 168(2) . . . . ?
O3 Ti1 O2 Ti2 -5.04(9) 2_666 . . 2_666 ?
O3 Ti1 O2 Ti3 -170.7(4) 2_666 . . . ?
O3 Ti1 O13 C25 -6.9(8) 2_666 . . . ?
O3 Ti2 O14 C28 113.5(11) . . . . ?
O3 Ti2 O14 C49 105(2) . . . . ?
O3 Ti4 O4 Ti3 -56.2(5) . . . . ?
O3 Ti4 O4 Ti5 87.90(10) . . . . ?
O3 Ti4 O16 C37 14(2) . . . . ?
O3 Ti4 O16 C37A 60.8(14) . . . . ?
O4 Ti3 O2 Ti1 -110.1(4) . . . . ?
O4 Ti3 O2 Ti2 84.25(11) . . . 2_666 ?
O4 Ti3 O15 C31 -97.7(6) . . . . ?
O4 Ti3 O15 C51 -94(2) . . . . ?
O4 Ti4 O16 C37 -133.9(18) . . . . ?
O4 Ti4 O16 C37A -86.7(12) . . . . ?
O4 Ti5 O5 Ti2 96.50(12) . . . 2_666 ?
O4 Ti5 O5 Ti3 -5.48(10) . . . . ?
O4 Ti5 O17 C34 13.6(13) . . . . ?
O5 Ti2 O3 Ti1 14.4(3) 2_666 . . 2_666 ?
O5 Ti2 O3 Ti4 174.7(2) 2_666 . . . ?
O5 Ti2 O14 C28 -64.7(11) 2_666 . . . ?
O5 Ti2 O14 C49 -73(2) 2_666 . . . ?
O5 Ti3 O2 Ti1 168.4(4) . . . . ?
O5 Ti3 O2 Ti2 2.71(9) . . . 2_666 ?
O5 Ti3 O4 Ti4 138.7(5) . . . . ?
O5 Ti3 O4 Ti5 -5.42(9) . . . . ?
O5 Ti3 O15 C31 15.8(10) . . . . ?
O5 Ti3 O15 C51 20(3) . . . . ?
O5 Ti5 O17 C34 -105.4(11) . . . . ?
O6 Ti1 O2 Ti2 -11.0(3) 2_666 . . 2_666 ?
O6 Ti1 O2 Ti3 -176.6(3) 2_666 . . . ?
O6 Ti1 O13 C25 84.8(4) 2_666 . . . ?
O6 Ti4 O4 Ti3 -139.5(5) . . . . ?
O6 Ti4 O4 Ti5 4.62(10) . . . . ?
O6 Ti4 O16 C37 141.5(18) . . . . ?
O6 Ti4 O16 C37A -171.3(12) . . . . ?
O6 Ti5 O5 Ti2 54.7(3) . . . 2_666 ?
O6 Ti5 O5 Ti3 -47.3(2) . . . . ?
O6 Ti5 O17 C34 90.4(11) . . . . ?
O7 Ti2 O3 Ti1 -73.88(12) 2_666 . . 2_666 ?
O7 Ti2 O3 Ti4 86.5(3) 2_666 . . . ?
O7 Ti2 O14 C28 15.6(11) 2_666 . . . ?
O7 Ti2 O14 C49 7(2) 2_666 . . . ?
O7 C1 C2 C3 15.0(6) . . . . ?
O7 C1 C2 C8 -165.6(4) . . . . ?
O8 Ti3 O2 Ti1 86.2(4) . . . . ?
O8 Ti3 O2 Ti2 -79.48(10) . . . 2_666 ?
O8 Ti3 O4 Ti4 150.5(4) . . . . ?
O8 Ti3 O4 Ti5 6.4(4) . . . . ?
O8 Ti3 O15 C31 76.3(6) . . . . ?
O8 Ti3 O15 C51 80(2) . . . . ?
O8 C1 C2 C3 -164.9(4) . . . . ?
O8 C1 C2 C8 14.5(6) . . . . ?
O9 Ti1 O2 Ti2 75.08(11) 2_666 . . 2_666 ?
O9 Ti1 O2 Ti3 -90.5(4) 2_666 . . . ?
O9 Ti1 O13 C25 4.2(4) 2_666 . . . ?
O9 C17 C18 C19 176.4(4) . . . . ?
O9 C17 C18 C24 -2.3(6) . . . . ?
O10 Ti4 O4 Ti3 -105.4(7) . . . . ?
O10 Ti4 O4 Ti5 38.7(7) . . . . ?
O10 Ti4 O16 C37 53.3(18) . . . . ?
O10 Ti4 O16 C37A 100.5(12) . . . . ?
O10 C17 C18 C19 -4.0(6) . . . . ?
O10 C17 C18 C24 177.4(4) . . . . ?
O11 Ti3 O2 Ti1 156.6(4) . . . . ?
O11 Ti3 O2 Ti2 -9.1(4) . . . 2_666 ?
O11 Ti3 O4 Ti4 -138.9(5) . . . . ?
O11 Ti3 O4 Ti5 76.97(11) . . . . ?
O11 Ti3 O15 C31 -11.5(6) . . . . ?
O11 Ti3 O15 C51 -8(2) . . . . ?
O11 C9 C10 C11 -4.6(6) . . . . ?
O11 C9 C10 C16 177.1(4) . . . . ?
O12 Ti5 O5 Ti2 177.11(12) . . . 2_666 ?
O12 Ti5 O5 Ti3 75.12(12) . . . . ?
O12 Ti5 O17 C34 -16.4(11) . . . . ?
O12 C9 C10 C11 177.5(4) . . . . ?
O12 C9 C10 C16 -0.7(6) . . . . ?
O13 Ti1 O2 Ti2 160.12(11) . . . 2_666 ?
O13 Ti1 O2 Ti3 -5.5(5) . . . . ?
O14 Ti2 O3 Ti1 -161.48(11) . . . 2_666 ?
O14 Ti2 O3 Ti4 -1.1(4) . . . . ?
O15 Ti3 O2 Ti1 -6.1(5) . . . . ?
O15 Ti3 O2 Ti2 -171.73(11) . . . 2_666 ?
O15 Ti3 O4 Ti4 -51.1(5) . . . . ?
O15 Ti3 O4 Ti5 164.81(11) . . . . ?
O16 Ti4 O4 Ti3 117.2(5) . . . . ?
O16 Ti4 O4 Ti5 -98.72(13) . . . . ?
O17 Ti5 O5 Ti2 -94.68(14) . . . 2_666 ?
O17 Ti5 O5 Ti3 163.33(12) . . . . ?
O18 Ti4 O4 Ti3 29.0(5) . . . . ?
O18 Ti4 O4 Ti5 173.07(11) . . . . ?
O18 Ti4 O16 C37 -42.8(18) . . . . ?
O18 Ti4 O16 C37A 4.4(12) . . . . ?
C1 C2 C3 C4 178.6(4) . . . . ?
C1 C2 C8 C7 179.5(4) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C3 C2 C8 C7 -1.1(7) . . . . ?
C3 C4 C5 C6 -179.3(5) . . . . ?
C3 C4 C5 C7 0.7(8) . . . . ?
C4 C5 C7 C8 -2.6(8) . . . . ?
C5 C7 C8 C2 2.8(8) . . . . ?
C6 C5 C7 C8 177.4(5) . . . . ?
C8 C2 C3 C4 -0.7(7) . . . . ?
C9 C10 C11 C12 -179.2(5) . . . . ?
C9 C10 C16 C15 -179.3(5) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C11 C10 C16 C15 2.4(8) . . . . ?
C11 C12 C13 C14 -177.6(6) . . . . ?
C11 C12 C13 C15 -1.1(9) . . . . ?
C12 C13 C15 C16 2.7(10) . . . . ?
C13 C15 C16 C10 -3.4(9) . . . . ?
C14 C13 C15 C16 179.2(6) . . . . ?
C16 C10 C11 C12 -0.8(8) . . . . ?
C17 C18 C19 C20 179.8(5) . . . . ?
C17 C18 C24 C23 179.8(4) . . . . ?
C18 C19 C20 C21 1.8(9) . . . . ?
C19 C18 C24 C23 1.1(7) . . . . ?
C19 C20 C21 C22 179.5(5) . . . . ?
C19 C20 C21 C23 -1.5(9) . . . . ?
C20 C21 C23 C24 1.1(8) . . . . ?
C21 C23 C24 C18 -0.9(7) . . . . ?
C22 C21 C23 C24 -179.9(5) . . . . ?
C24 C18 C19 C20 -1.5(7) . . . . ?
C41 N1 C40 O18 -1.3(7) . . . . ?
C42 N1 C40 O18 179.4(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.500 0.000 714 124 ' '
2 0.500 1.000 0.500 18 -1 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8894(13)
2 0.1106(13)
