#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:12:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178889 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/18/4111816.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_4111816
loop_
_publ_author_name
'Markus Albrecht'
'Sebastian Mirtschin'
'Marita de Groot'
'Ingo Janser'
'Jan Runsink'
'Gerhard Raabe'
'Michael Kogej'
'Christoph A. Schalley'
'Roland Fröhlich'
_publ_contact_author
;
        Prof. Dr. Markus Albrecht
        Institut für Organische Chemie
        RWTH Aachen
        Landoltweg 1
        D-52074 Aachen
        Germany
;
_publ_contact_author_email       markus.albrecht@oc.rwth-aachen.de
_publ_contact_author_fax         '49 241 809 2385'
_publ_contact_author_phone       '49 241 809 4678'
_publ_section_title
;
 Hierarchical Assembly of Helicate-Type Dinuclear Titanium(IV) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10371
_journal_page_last               10387
_journal_paper_doi               10.1021/ja052326j
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C54 H52 Li4 N4 O22 Ti2'
_chemical_formula_weight         1232.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.16(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.943(1)
_cell_length_b                   23.962(1)
_cell_length_c                   14.483(1)
_cell_measurement_temperature    198(2)
_cell_volume                     5834.1(6)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.9324
_exptl_absorpt_correction_T_min  0.8425
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.304
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         10252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1624P)²+13.8398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2901
_reflns_number_gt                6777
_reflns_number_total             10252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052326jsi20050419_054020_2.cif
_cod_data_source_block           fro3025
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4111816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti1 Ti 0.14324(6) 0.36897(4) 0.10999(6) 0.0394(3) Uani 1 1 d . .
Ti2 Ti 0.28773(7) 0.48025(4) 0.41964(6) 0.0421(3) Uani 1 1 d . .
Li1 Li 0.3105(7) 0.3683(4) 0.2727(6) 0.049(3) Uani 1 1 d . .
Li2 Li 0.1208(7) 0.4024(5) 0.3393(7) 0.055(3) Uani 1 1 d . .
Li3 Li 0.2129(6) 0.4978(5) 0.1850(7) 0.055(3) Uani 1 1 d . .
O11 O 0.2616(2) 0.38116(16) 0.1483(2) 0.0405(9) Uani 1 1 d . .
O12 O 0.1779(2) 0.37986(16) -0.0085(2) 0.0388(9) Uani 1 1 d . .
C11 C 0.3035(3) 0.3815(2) 0.0749(4) 0.0380(13) Uani 1 1 d . .
C12 C 0.2569(3) 0.3809(2) -0.0113(3) 0.0354(12) Uani 1 1 d . .
C13 C 0.2914(4) 0.3810(2) -0.0925(4) 0.0448(14) Uani 1 1 d . .
H13 H 0.2591 0.3802 -0.1510 0.054 Uiso 1 1 calc R .
C14 C 0.3746(4) 0.3824(3) -0.0883(4) 0.0519(16) Uani 1 1 d . .
H14 H 0.3989 0.3831 -0.1440 0.062 Uiso 1 1 calc R .
C15 C 0.4208(4) 0.3828(3) -0.0031(5) 0.0575(17) Uani 1 1 d . .
H15 H 0.4771 0.3839 -0.0006 0.069 Uiso 1 1 calc R .
C16 C 0.3867(4) 0.3816(3) 0.0791(4) 0.0461(15) Uani 1 1 d . .
C17 C 0.4398(4) 0.3807(3) 0.1659(5) 0.0579(18) Uani 1 1 d . .
H17 H 0.4952 0.3828 0.1616 0.069 Uiso 1 1 calc R .
O17 O 0.4196(3) 0.37757(18) 0.2445(3) 0.0568(12) Uani 1 1 d . .
O21 O 0.1386(2) 0.34744(17) 0.2449(2) 0.0431(10) Uani 1 1 d . .
O22 O 0.1424(2) 0.29057(17) 0.0998(2) 0.0430(9) Uani 1 1 d . .
C21 C 0.1271(3) 0.2933(2) 0.2555(3) 0.0390(13) Uani 1 1 d . .
C22 C 0.1291(3) 0.2608(3) 0.1764(3) 0.0403(13) Uani 1 1 d . .
C23 C 0.1197(4) 0.2039(3) 0.1770(4) 0.0466(15) Uani 1 1 d . .
H23 H 0.1230 0.1825 0.1225 0.056 Uiso 1 1 calc R .
C24 C 0.1052(4) 0.1783(3) 0.2597(4) 0.0558(17) Uani 1 1 d . .
H24 H 0.0976 0.1391 0.2611 0.067 Uiso 1 1 calc R .
C25 C 0.1017(4) 0.2087(3) 0.3380(4) 0.0568(18) Uani 1 1 d . .
H25 H 0.0920 0.1903 0.3935 0.068 Uiso 1 1 calc R .
C26 C 0.1122(4) 0.2669(3) 0.3387(4) 0.0465(15) Uani 1 1 d . .
C27 C 0.1065(4) 0.2972(3) 0.4245(4) 0.0539(17) Uani 1 1 d . .
H27 H 0.0977 0.2754 0.4771 0.065 Uiso 1 1 calc R .
O27 O 0.1119(3) 0.3475(2) 0.4365(2) 0.0526(11) Uani 1 1 d . .
O31 O 0.1259(2) 0.44814(17) 0.1506(2) 0.0435(10) Uani 1 1 d . .
O32 O 0.0320(2) 0.37671(18) 0.0714(2) 0.0462(10) Uani 1 1 d . .
C31 C 0.0511(3) 0.4668(3) 0.1297(3) 0.0423(14) Uani 1 1 d . .
C32 C -0.0020(4) 0.4266(3) 0.0864(3) 0.0456(15) Uani 1 1 d . .
C33 C -0.0812(4) 0.4392(3) 0.0610(4) 0.0514(17) Uani 1 1 d . .
H33 H -0.1171 0.4118 0.0331 0.062 Uiso 1 1 calc R .
C34 C -0.1076(4) 0.4934(3) 0.0771(4) 0.0560(18) Uani 1 1 d . .
H34 H -0.1619 0.5027 0.0595 0.067 Uiso 1 1 calc R .
C35 C -0.0568(4) 0.5330(3) 0.1176(4) 0.0510(16) Uani 1 1 d . .
H35 H -0.0763 0.5694 0.1277 0.061 Uiso 1 1 calc R .
C36 C 0.0240(4) 0.5208(3) 0.1445(4) 0.0435(14) Uani 1 1 d . .
C37 C 0.0751(4) 0.5651(3) 0.1792(4) 0.0541(16) Uani 1 1 d . .
H37 H 0.0502 0.5997 0.1898 0.065 Uiso 1 1 calc R .
O37 O 0.1473(3) 0.56359(19) 0.1969(3) 0.0586(12) Uani 1 1 d . .
O41 O 0.2923(3) 0.39747(16) 0.3924(2) 0.0457(10) Uani 1 1 d . .
O42 O 0.2924(2) 0.45110(17) 0.5424(2) 0.0474(10) Uani 1 1 d . .
C41 C 0.2998(3) 0.3660(2) 0.4699(4) 0.0400(13) Uani 1 1 d . .
C42 C 0.2998(3) 0.3954(3) 0.5522(4) 0.0407(13) Uani 1 1 d . .
C43 C 0.3060(4) 0.3680(3) 0.6370(4) 0.0507(16) Uani 1 1 d . .
H43 H 0.3062 0.3885 0.6931 0.061 Uiso 1 1 calc R .
C44 C 0.3120(4) 0.3108(3) 0.6388(5) 0.0614(19) Uani 1 1 d . .
H44 H 0.3161 0.2918 0.6967 0.074 Uiso 1 1 calc R .
C45 C 0.3122(4) 0.2808(3) 0.5585(4) 0.0510(16) Uani 1 1 d . .
H45 H 0.3159 0.2413 0.5613 0.061 Uiso 1 1 calc R .
C46 C 0.3069(3) 0.3077(2) 0.4721(4) 0.0417(13) Uani 1 1 d . .
C47 C 0.3109(4) 0.2741(3) 0.3913(5) 0.0534(16) Uani 1 1 d . .
H47 H 0.3116 0.2348 0.4005 0.064 Uiso 1 1 calc R .
O47 O 0.3134(3) 0.29053(17) 0.3104(3) 0.0572(12) Uani 1 1 d . .
O51 O 0.1700(2) 0.47337(17) 0.3785(3) 0.0473(10) Uani 1 1 d . .
O52 O 0.2542(3) 0.55253(17) 0.4526(3) 0.0529(11) Uani 1 1 d . .
C51 C 0.1282(4) 0.5175(3) 0.4047(4) 0.0516(16) Uani 1 1 d . .
C52 C 0.1744(5) 0.5614(3) 0.4454(4) 0.0573(18) Uani 1 1 d . .
C53 C 0.1386(5) 0.6089(3) 0.4736(5) 0.070(2) Uani 1 1 d . .
H53 H 0.1700 0.6388 0.5011 0.084 Uiso 1 1 calc R .
C54 C 0.0558(6) 0.6127(4) 0.4615(6) 0.084(3) Uani 1 1 d . .
H54 H 0.0309 0.6457 0.4798 0.100 Uiso 1 1 calc R .
C55 C 0.0118(6) 0.5708(4) 0.4248(6) 0.078(3) Uani 1 1 d . .
H55 H -0.0445 0.5740 0.4187 0.093 Uiso 1 1 calc R .
C56 C 0.0459(5) 0.5222(3) 0.3949(5) 0.0622(19) Uani 1 1 d . .
C57 C -0.0062(5) 0.4779(5) 0.3576(5) 0.077(3) Uani 1 1 d . .
H57 H -0.0615 0.4850 0.3559 0.092 Uiso 1 1 calc R .
O57 O 0.0114(3) 0.4324(3) 0.3279(3) 0.0657(14) Uani 1 1 d . .
O61 O 0.3010(2) 0.49203(15) 0.2831(2) 0.0382(9) Uani 1 1 d . .
O62 O 0.3974(2) 0.49735(16) 0.4296(2) 0.0427(10) Uani 1 1 d . .
C61 C 0.3756(3) 0.5040(2) 0.2690(3) 0.0352(12) Uani 1 1 d . .
C62 C 0.4300(3) 0.5065(2) 0.3508(4) 0.0378(13) Uani 1 1 d . .
C63 C 0.5097(4) 0.5160(2) 0.3466(4) 0.0484(15) Uani 1 1 d . .
H63 H 0.5462 0.5171 0.4020 0.058 Uiso 1 1 calc R .
C64 C 0.5362(4) 0.5240(3) 0.2601(5) 0.0585(18) Uani 1 1 d . .
H64 H 0.5911 0.5301 0.2565 0.070 Uiso 1 1 calc R .
C65 C 0.4833(4) 0.5231(3) 0.1803(4) 0.0488(15) Uani 1 1 d . .
H65 H 0.5022 0.5288 0.1220 0.059 Uiso 1 1 calc R .
C66 C 0.4018(3) 0.5137(2) 0.1832(4) 0.0385(13) Uani 1 1 d . .
C67 C 0.3498(4) 0.5159(2) 0.0959(4) 0.0419(14) Uani 1 1 d . .
H67 H 0.3745 0.5202 0.0410 0.050 Uiso 1 1 calc R .
O67 O 0.2775(2) 0.51273(17) 0.0859(3) 0.0466(10) Uani 1 1 d . .
Li4A Li -0.3531(12) 0.3520(10) 0.0850(15) 0.042(5) Uiso 0.460(4) 1 d P 1
O71A O -0.3705(5) 0.4311(4) 0.1148(6) 0.042(2) Uiso 0.460(4) 1 d P 1
C72A C -0.3118(9) 0.4308(7) 0.1422(10) 0.050(3) Uiso 0.460(4) 1 d P 1
H72A H -0.2734 0.4242 0.1009 0.060 Uiso 0.460(4) 1 calc PR 1
N73A N -0.2864(11) 0.4386(8) 0.2283(13) 0.071(6) Uiso 0.460(4) 1 d P 1
C74A C -0.292(3) 0.415(2) 0.299(4) 0.22(2) Uiso 0.460(4) 1 d P 1
H74A H -0.2977 0.4425 0.3479 0.328 Uiso 0.460(4) 1 calc PR 1
H74B H -0.2433 0.3931 0.3166 0.328 Uiso 0.460(4) 1 calc PR 1
H74C H -0.3379 0.3903 0.2912 0.328 Uiso 0.460(4) 1 calc PR 1
C75A C -0.2349(16) 0.4999(11) 0.253(2) 0.110(9) Uiso 0.460(4) 1 d P 1
H75A H -0.1789 0.4915 0.2733 0.165 Uiso 0.460(4) 1 calc PR 1
H75B H -0.2575 0.5198 0.3028 0.165 Uiso 0.460(4) 1 calc PR 1
H75C H -0.2392 0.5233 0.1972 0.165 Uiso 0.460(4) 1 calc PR 1
O76A O -0.2462(6) 0.3387(5) 0.1278(7) 0.066(3) Uiso 0.460(4) 1 d P 1
C77A C -0.1992(9) 0.3073(6) 0.0966(10) 0.053(3) Uiso 0.460(4) 1 d P 1
H77A H -0.2168 0.2871 0.0414 0.063 Uiso 0.460(4) 1 calc PR 1
N78A N -0.1256(7) 0.3001(5) 0.1351(7) 0.048(3) Uiso 0.460(4) 1 d P 1
C79A C -0.0915(8) 0.3298(6) 0.2188(9) 0.052(3) Uiso 0.460(4) 1 d P 1
H79A H -0.1328 0.3524 0.2424 0.078 Uiso 0.460(4) 1 calc PR 1
H79B H -0.0485 0.3541 0.2037 0.078 Uiso 0.460(4) 1 calc PR 1
H79C H -0.0704 0.3028 0.2663 0.078 Uiso 0.460(4) 1 calc PR 1
C80A C -0.0739(12) 0.2631(9) 0.0878(15) 0.089(6) Uiso 0.460(4) 1 d P 1
H80A H -0.0666 0.2277 0.1216 0.134 Uiso 0.460(4) 1 calc PR 1
H80B H -0.0221 0.2811 0.0863 0.134 Uiso 0.460(4) 1 calc PR 1
H80C H -0.0986 0.2561 0.0240 0.134 Uiso 0.460(4) 1 calc PR 1
O81A O -0.3810(6) 0.3466(4) -0.0487(6) 0.055(2) Uiso 0.460(4) 1 d P 1
C82A C -0.3399(8) 0.3492(6) -0.1110(9) 0.037(3) Uiso 0.460(4) 1 d P 1
H82A H -0.2844 0.3543 -0.0944 0.045 Uiso 0.460(4) 1 calc PR 1
N83A N -0.3669(7) 0.3455(5) -0.2019(8) 0.052(3) Uiso 0.460(4) 1 d P 1
C84A C -0.3172(10) 0.3528(7) -0.2793(12) 0.071(4) Uiso 0.460(4) 1 d P 1
H84A H -0.2629 0.3632 -0.2535 0.107 Uiso 0.460(4) 1 calc PR 1
H84B H -0.3400 0.3822 -0.3213 0.107 Uiso 0.460(4) 1 calc PR 1
H84C H -0.3159 0.3177 -0.3138 0.107 Uiso 0.460(4) 1 calc PR 1
C85A C -0.4509(8) 0.3373(6) -0.2318(10) 0.054(3) Uiso 0.460(4) 1 d P 1
H85A H -0.4804 0.3396 -0.1779 0.080 Uiso 0.460(4) 1 calc PR 1
H85B H -0.4592 0.3005 -0.2608 0.080 Uiso 0.460(4) 1 calc PR 1
H85C H -0.4700 0.3662 -0.2769 0.080 Uiso 0.460(4) 1 calc PR 1
O86A O -0.4165(6) 0.3053(4) 0.1554(7) 0.057(3) Uiso 0.460(4) 1 d P 1
C87A C -0.4213(9) 0.2548(7) 0.1552(10) 0.059(4) Uiso 0.460(4) 1 d P 1
H87A H -0.3948 0.2351 0.1112 0.071 Uiso 0.460(4) 1 calc PR 1
N88A N -0.4608(7) 0.2250(5) 0.2119(7) 0.050(3) Uiso 0.460(4) 1 d P 1
C89A C -0.4706(14) 0.1650(9) 0.1988(17) 0.103(7) Uiso 0.460(4) 1 d P 1
H89A H -0.4378 0.1453 0.2490 0.155 Uiso 0.460(4) 1 calc PR 1
H89B H -0.4539 0.1543 0.1388 0.155 Uiso 0.460(4) 1 calc PR 1
H89C H -0.5266 0.1551 0.1997 0.155 Uiso 0.460(4) 1 calc PR 1
C90A C -0.5005(10) 0.2487(7) 0.2790(12) 0.075(5) Uiso 0.460(4) 1 d P 1
H90A H -0.4743 0.2837 0.3003 0.112 Uiso 0.460(4) 1 calc PR 1
H90B H -0.5001 0.2230 0.3317 0.112 Uiso 0.460(4) 1 calc PR 1
H90C H -0.5557 0.2564 0.2530 0.112 Uiso 0.460(4) 1 calc PR 1
Li4B Li -0.3412(15) 0.3236(11) 0.0380(18) 0.074(6) Uiso 0.540(4) 1 d P 2
O71B O -0.3544(8) 0.3938(6) 0.1076(8) 0.099(4) Uiso 0.540(4) 1 d P 2
C72B C -0.3158(7) 0.4604(6) 0.1519(8) 0.052(3) Uiso 0.540(4) 1 d P 2
H72B H -0.3179 0.4936 0.1159 0.063 Uiso 0.540(4) 1 calc PR 2
N73B N -0.2847(8) 0.4575(6) 0.2391(9) 0.052(3) Uiso 0.540(4) 1 d P 2
C74B C -0.3231(10) 0.4126(6) 0.3014(10) 0.054(3) Uiso 0.540(4) 1 d P 2
H74D H -0.2885 0.3798 0.3099 0.080 Uiso 0.540(4) 1 calc PR 2
H74E H -0.3754 0.4015 0.2703 0.080 Uiso 0.540(4) 1 calc PR 2
H74F H -0.3290 0.4289 0.3622 0.080 Uiso 0.540(4) 1 calc PR 2
C75B C -0.2179(10) 0.4805(8) 0.2800(12) 0.071(4) Uiso 0.540(4) 1 d P 2
H75D H -0.1962 0.5057 0.2361 0.106 Uiso 0.540(4) 1 calc PR 2
H75E H -0.1790 0.4512 0.2994 0.106 Uiso 0.540(4) 1 calc PR 2
H75F H -0.2292 0.5018 0.3347 0.106 Uiso 0.540(4) 1 calc PR 2
O76B O -0.2453(12) 0.2856(8) 0.1009(14) 0.143(6) Uiso 0.540(4) 1 d P 2
C77B C -0.214(3) 0.2905(19) 0.173(4) 0.241(19) Uiso 0.540(4) 1 d P 2
H77B H -0.2467 0.3072 0.2139 0.290 Uiso 0.540(4) 1 calc PR 2
N78B N -0.1435(14) 0.2790(9) 0.2148(15) 0.135(7) Uiso 0.540(4) 1 d P 2
C79B C -0.105(4) 0.283(2) 0.329(4) 0.36(3) Uiso 0.540(4) 1 d P 2
H79D H -0.1298 0.3137 0.3586 0.543 Uiso 0.540(4) 1 calc PR 2
H79E H -0.0472 0.2894 0.3332 0.543 Uiso 0.540(4) 1 calc PR 2
H79F H -0.1146 0.2477 0.3600 0.543 Uiso 0.540(4) 1 calc PR 2
C80B C -0.084(2) 0.2640(16) 0.157(3) 0.213(15) Uiso 0.540(4) 1 d P 2
H80D H -0.1005 0.2763 0.0929 0.319 Uiso 0.540(4) 1 calc PR 2
H80E H -0.0765 0.2235 0.1579 0.319 Uiso 0.540(4) 1 calc PR 2
H80F H -0.0333 0.2822 0.1803 0.319 Uiso 0.540(4) 1 calc PR 2
O81B O -0.3174(11) 0.3398(7) -0.0753(12) 0.129(6) Uiso 0.540(4) 1 d P 2
C82B C -0.2912(11) 0.3519(8) -0.1495(13) 0.095(5) Uiso 0.540(4) 1 d P 2
H82B H -0.3057 0.3869 -0.1775 0.114 Uiso 0.540(4) 1 calc PR 2
N83B N -0.2429(9) 0.3177(6) -0.1931(10) 0.092(4) Uiso 0.540(4) 1 d P 2
C84B C -0.2152(11) 0.3331(8) -0.2828(13) 0.100(6) Uiso 0.540(4) 1 d P 2
H84D H -0.2294 0.3034 -0.3285 0.150 Uiso 0.540(4) 1 calc PR 2
H84E H -0.1573 0.3379 -0.2738 0.150 Uiso 0.540(4) 1 calc PR 2
H84F H -0.2405 0.3681 -0.3055 0.150 Uiso 0.540(4) 1 calc PR 2
C85B C -0.2181(17) 0.2622(12) -0.161(2) 0.170(11) Uiso 0.540(4) 1 d P 2
H85D H -0.1744 0.2652 -0.1101 0.255 Uiso 0.540(4) 1 calc PR 2
H85E H -0.2000 0.2411 -0.2125 0.255 Uiso 0.540(4) 1 calc PR 2
H85F H -0.2630 0.2427 -0.1389 0.255 Uiso 0.540(4) 1 calc PR 2
O86B O -0.4284(6) 0.2755(4) 0.0430(7) 0.077(3) Uiso 0.540(4) 1 d P 2
C87B C -0.4668(8) 0.2313(5) 0.0336(8) 0.057(3) Uiso 0.540(4) 1 d P 2
H87B H -0.5183 0.2313 0.0531 0.068 Uiso 0.540(4) 1 calc PR 2
N88B N -0.4402(6) 0.1807(5) -0.0039(7) 0.059(3) Uiso 0.540(4) 1 d P 2
C89B C -0.3574(7) 0.1716(5) -0.0240(8) 0.050(3) Uiso 0.540(4) 1 d P 2
H89D H -0.3264 0.2058 -0.0104 0.076 Uiso 0.540(4) 1 calc PR 2
H89E H -0.3578 0.1618 -0.0897 0.076 Uiso 0.540(4) 1 calc PR 2
H89F H -0.3333 0.1412 0.0150 0.076 Uiso 0.540(4) 1 calc PR 2
C90B C -0.4864(8) 0.1277(5) -0.0185(9) 0.062(3) Uiso 0.540(4) 1 d P 2
H90D H -0.5414 0.1342 -0.0069 0.093 Uiso 0.540(4) 1 calc PR 2
H90E H -0.4622 0.0992 0.0246 0.093 Uiso 0.540(4) 1 calc PR 2
H90F H -0.4858 0.1150 -0.0827 0.093 Uiso 0.540(4) 1 calc PR 2
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'
Li Li -0.0003 0.0001 '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_3
O22 Ti1 O12 93.81(16) .
O22 Ti1 O32 94.41(18) .
O12 Ti1 O32 97.33(16) .
O22 Ti1 O31 163.72(16) .
O12 Ti1 O31 101.94(16) .
O32 Ti1 O31 79.60(17) .
O22 Ti1 O21 79.71(16) .
O12 Ti1 O21 163.13(17) .
O32 Ti1 O21 98.68(16) .
O31 Ti1 O21 86.20(16) .
O22 Ti1 O11 99.30(17) .
O12 Ti1 O11 79.72(15) .
O32 Ti1 O11 166.12(18) .
O31 Ti1 O11 87.70(16) .
O21 Ti1 O11 85.93(15) .
O22 Ti1 Li3 156.9(2) .
O12 Ti1 Li3 91.7(2) .
O32 Ti1 Li3 107.1(2) .
O31 Ti1 Li3 28.3(2) .
O21 Ti1 Li3 88.7(2) .
O11 Ti1 Li3 59.7(2) .
O22 Ti1 Li1 92.6(2) .
O12 Ti1 Li1 107.3(2) .
O32 Ti1 Li1 153.9(2) .
O31 Ti1 Li1 86.7(2) .
O21 Ti1 Li1 58.0(2) .
O11 Ti1 Li1 28.0(2) .
Li3 Ti1 Li1 64.4(2) .
O62 Ti2 O52 96.04(19) .
O62 Ti2 O42 94.71(17) .
O52 Ti2 O42 94.51(18) .
O62 Ti2 O51 165.25(16) .
O52 Ti2 O51 80.37(19) .
O42 Ti2 O51 99.83(17) .
O62 Ti2 O41 99.53(17) .
O52 Ti2 O41 163.8(2) .
O42 Ti2 O41 79.89(16) .
O51 Ti2 O41 85.60(17) .
O62 Ti2 O61 79.47(15) .
O52 Ti2 O61 100.96(17) .
O42 Ti2 O61 163.93(17) .
O51 Ti2 O61 87.13(15) .
O41 Ti2 O61 86.28(15) .
O62 Ti2 Li2 153.6(2) .
O52 Ti2 Li2 108.5(2) .
O42 Ti2 Li2 93.1(2) .
O51 Ti2 Li2 28.4(2) .
O41 Ti2 Li2 57.2(2) .
O61 Ti2 Li2 86.17(19) .
O11 Li1 O41 133.5(6) .
O11 Li1 O47 114.4(5) .
O41 Li1 O47 95.5(4) .
O11 Li1 O17 95.5(5) .
O41 Li1 O17 114.0(5) .
O47 Li1 O17 100.2(5) .
O11 Li1 Ti1 29.9(2) .
O41 Li1 Ti1 113.7(5) .
O47 Li1 Ti1 100.8(4) .
O17 Li1 Ti1 125.1(4) .
O51 Li2 O27 116.7(5) .
O51 Li2 O21 134.2(6) .
O27 Li2 O21 94.7(6) .
O51 Li2 O57 94.1(6) .
O27 Li2 O57 98.6(5) .
O21 Li2 O57 114.4(6) .
O51 Li2 Ti2 29.6(2) .
O27 Li2 Ti2 104.7(4) .
O21 Li2 Ti2 114.1(4) .
O57 Li2 Ti2 123.4(5) .
O31 Li3 O61 130.3(6) .
O31 Li3 O67 114.1(6) .
O61 Li3 O67 95.8(5) .
O31 Li3 O37 95.6(5) .
O61 Li3 O37 112.9(6) .
O67 Li3 O37 107.2(6) .
O31 Li3 Ti1 30.0(3) .
O61 Li3 Ti1 111.8(5) .
O67 Li3 Ti1 97.7(4) .
O37 Li3 Ti1 125.3(5) .
C11 O11 Li1 122.3(5) .
C11 O11 Ti1 112.5(3) .
Li1 O11 Ti1 122.1(4) .
C12 O12 Ti1 116.8(3) .
O11 C11 C12 114.3(5) .
O11 C11 C16 126.1(5) .
C12 C11 C16 119.6(5) .
O12 C12 C13 123.8(5) .
O12 C12 C11 115.4(4) .
C13 C12 C11 120.8(5) .
C12 C13 C14 119.6(5) .
C15 C14 C13 119.7(6) .
C14 C15 C16 121.3(6) .
C15 C16 C11 119.0(5) .
C15 C16 C17 117.7(6) .
C11 C16 C17 123.2(6) .
O17 C17 C16 126.0(6) .
C17 O17 Li1 125.4(5) .
C21 O21 Li2 123.0(4) .
C21 O21 Ti1 112.5(3) .
Li2 O21 Ti1 122.1(4) .
C22 O22 Ti1 117.3(3) .
O21 C21 C22 115.8(4) .
O21 C21 C26 125.6(5) .
C22 C21 C26 118.6(5) .
O22 C22 C23 123.8(5) .
O22 C22 C21 113.8(5) .
C23 C22 C21 122.4(5) .
C22 C23 C24 118.4(6) .
C25 C24 C23 120.9(6) .
C24 C25 C26 121.4(5) .
C25 C26 C21 118.3(5) .
C25 C26 C27 118.7(5) .
C21 C26 C27 123.0(6) .
O27 C27 C26 127.1(5) .
C27 O27 Li2 125.2(5) .
C31 O31 Li3 121.8(5) .
C31 O31 Ti1 114.6(4) .
Li3 O31 Ti1 121.7(4) .
C32 O32 Ti1 117.6(4) .
O31 C31 C36 126.4(6) .
O31 C31 C32 113.8(6) .
C36 C31 C32 119.8(5) .
O32 C32 C33 124.7(6) .
O32 C32 C31 114.5(5) .
C33 C32 C31 120.9(6) .
C32 C33 C34 118.6(6) .
C35 C34 C33 121.2(6) .
C34 C35 C36 121.0(6) .
C31 C36 C35 118.5(6) .
C31 C36 C37 123.2(6) .
C35 C36 C37 118.1(6) .
O37 C37 C36 127.0(7) .
C37 O37 Li3 125.1(6) .
C41 O41 Li1 122.5(5) .
C41 O41 Ti2 112.8(3) .
Li1 O41 Ti2 123.0(3) .
C42 O42 Ti2 117.0(3) .
O41 C41 C42 115.0(5) .
O41 C41 C46 125.2(5) .
C42 C41 C46 119.8(5) .
O42 C42 C41 115.1(5) .
O42 C42 C43 124.0(5) .
C41 C42 C43 120.9(6) .
C44 C43 C42 119.2(6) .
C45 C44 C43 121.0(6) .
C44 C45 C46 120.7(6) .
C45 C46 C41 118.4(6) .
C45 C46 C47 117.8(6) .
C41 C46 C47 123.8(5) .
O47 C47 C46 127.2(6) .
C47 O47 Li1 124.6(5) .
C51 O51 Li2 122.9(5) .
C51 O51 Ti2 112.8(4) .
Li2 O51 Ti2 122.0(4) .
C52 O52 Ti2 116.6(4) .
O51 C51 C56 126.1(7) .
O51 C51 C52 114.9(6) .
C56 C51 C52 119.0(7) .
O52 C52 C53 125.3(7) .
O52 C52 C51 114.5(6) .
C53 C52 C51 120.2(8) .
C52 C53 C54 119.4(9) .
C55 C54 C53 120.6(8) .
C54 C55 C56 121.7(9) .
C51 C56 C55 119.1(8) .
C51 C56 C57 122.5(7) .
C55 C56 C57 118.4(8) .
O57 C57 C56 128.6(8) .
C57 O57 Li2 124.2(6) .
C61 O61 Li3 122.0(4) .
C61 O61 Ti2 113.6(3) .
Li3 O61 Ti2 123.7(4) .
C62 O62 Ti2 118.3(3) .
O61 C61 C66 125.9(5) .
O61 C61 C62 114.3(5) .
C66 C61 C62 119.8(5) .
O62 C62 C63 124.9(5) .
O62 C62 C61 114.4(5) .
C63 C62 C61 120.7(5) .
C62 C63 C64 119.3(5) .
C65 C64 C63 120.3(6) .
C64 C65 C66 121.3(6) .
C61 C66 C65 118.5(5) .
C61 C66 C67 123.9(5) .
C65 C66 C67 117.6(5) .
O67 C67 C66 126.5(5) .
C67 O67 Li3 125.0(5) .
O76A Li4A O86A 107.8(11) .
O76A Li4A O81A 115.2(12) .
O86A Li4A O81A 114.0(12) .
O76A Li4A O71A 104.9(12) .
O86A Li4A O71A 109.4(11) .
O81A Li4A O71A 105.0(11) .
O76A Li4A C72A 76.5(9) .
O86A Li4A C72A 118.9(12) .
O81A Li4A C72A 118.2(11) .
O71A Li4A C72A 28.4(6) .
C72A O71A Li4A 85.0(13) .
O71A C72A N73A 124.6(17) .
O71A C72A Li4A 66.5(12) .
N73A C72A Li4A 124.0(15) .
C74A N73A C72A 136(3) .
C74A N73A C75A 108(3) .
C72A N73A C75A 115.3(17) .
C77A O76A Li4A 129.2(13) .
O76A C77A N78A 123.5(14) .
C77A N78A C79A 123.1(12) .
C77A N78A C80A 118.0(13) .
C79A N78A C80A 118.8(13) .
C82A O81A Li4A 130.6(12) .
O81A C82A N83A 124.9(13) .
C82A N83A C85A 120.3(11) .
C82A N83A C84A 125.0(12) .
C85A N83A C84A 114.6(12) .
C87A O86A Li4A 128.3(12) .
O86A C87A N88A 125.0(14) .
C87A N88A C90A 122.9(14) .
C87A N88A C89A 120.6(14) .
C90A N88A C89A 116.3(14) .
C87A N88A C85A 137.9(12) 4_566
C90A N88A C85A 92.9(11) 4_566
C89A N88A C85A 36.7(10) 4_566
O81B Li4B O86B 115.9(15) .
O81B Li4B O76B 104.9(15) .
O86B Li4B O76B 107.6(15) .
O81B Li4B O71B 109.6(15) .
O86B Li4B O71B 111.1(14) .
O76B Li4B O71B 107.1(14) .
C72B O71B Li4B 150.0(11) .
N73B C72B O71B 112.3(12) .
C72B N73B C75B 128.7(14) .
C72B N73B C74B 116.0(12) .
C75B N73B C74B 114.4(13) .
C77B O76B Li4B 130(3) .
O76B C77B N78B 136(5) .
C77B N78B C80B 117(3) .
C77B N78B C79B 131(3) .
C80B N78B C79B 111(3) .
C82B O81B Li4B 172.2(19) .
O81B C82B N83B 123.9(19) .
C82B N83B C85B 124.5(18) .
C82B N83B C84B 122.0(16) .
C85B N83B C84B 113.4(17) .
C87B O86B Li4B 157.2(13) .
O86B C87B N88B 125.5(12) .
C87B N88B C89B 123.5(10) .
C87B N88B C90B 126.4(10) .
C89B N88B C90B 109.8(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O22 1.884(4) .
Ti1 O12 1.900(3) .
Ti1 O32 1.907(4) .
Ti1 O31 2.018(4) .
Ti1 O21 2.032(3) .
Ti1 O11 2.034(4) .
Ti1 Li3 3.433(12) .
Ti1 Li1 3.452(10) .
Ti2 O62 1.891(4) .
Ti2 O52 1.902(4) .
Ti2 O42 1.903(4) .
Ti2 O51 2.016(4) .
Ti2 O41 2.026(4) .
Ti2 O61 2.037(3) .
Ti2 Li2 3.466(11) .
Li1 O11 1.912(9) .
Li1 O41 1.930(10) .
Li1 O47 1.940(11) .
Li1 O17 1.954(12) .
Li2 O51 1.946(13) .
Li2 O27 1.947(11) .
Li2 O21 1.949(12) .
Li2 O57 1.975(13) .
Li3 O31 1.912(11) .
Li3 O61 1.933(11) .
Li3 O67 1.944(11) .
Li3 O37 1.949(13) .
O11 C11 1.350(6) .
O12 C12 1.344(6) .
C11 C12 1.392(7) .
C11 C16 1.405(8) .
C12 C13 1.377(7) .
C13 C14 1.405(8) .
C14 C15 1.376(9) .
C15 C16 1.387(9) .
C16 C17 1.451(8) .
C17 O17 1.232(8) .
O21 C21 1.324(7) .
O22 C22 1.361(6) .
C21 C22 1.387(8) .
C21 C26 1.412(7) .
C22 C23 1.374(8) .
C23 C24 1.394(8) .
C24 C25 1.355(9) .
C25 C26 1.406(9) .
C26 C27 1.453(9) .
C27 O27 1.219(8) .
O31 C31 1.343(7) .
O32 C32 1.355(7) .
C31 C36 1.397(9) .
C31 C32 1.412(9) .
C32 C33 1.380(8) .
C33 C34 1.403(10) .
C34 C35 1.363(10) .
C35 C36 1.406(8) .
C36 C37 1.422(9) .
C37 O37 1.220(8) .
O41 C41 1.345(6) .
O42 C42 1.346(7) .
C41 C42 1.384(8) .
C41 C46 1.401(8) .
C42 C43 1.385(7) .
C43 C44 1.374(9) .
C44 C45 1.367(10) .
C45 C46 1.400(8) .
C46 C47 1.430(9) .
C47 O47 1.242(7) .
O51 C51 1.353(7) .
O52 C52 1.359(8) .
C51 C56 1.388(10) .
C51 C52 1.398(10) .
C52 C53 1.375(9) .
C53 C54 1.394(12) .
C54 C55 1.322(12) .
C55 C56 1.393(11) .
C56 C57 1.441(12) .
C57 O57 1.223(10) .
O61 C61 1.336(6) .
O62 C62 1.345(7) .
C61 C66 1.391(8) .
C61 C62 1.409(7) .
C62 C63 1.379(8) .
C63 C64 1.395(9) .
C64 C65 1.371(8) .
C65 C66 1.404(8) .
C66 C67 1.450(7) .
C67 O67 1.217(7) .
Li4A O76A 1.87(2) .
Li4A O86A 1.93(2) .
Li4A O81A 1.94(2) .
Li4A O71A 1.97(2) .
Li4A C72A 2.14(3) .
O71A C72A 1.025(15) .
C72A N73A 1.28(2) .
N73A C74A 1.18(5) .
N73A C75A 1.72(3) .
O76A C77A 1.221(17) .
C77A N78A 1.312(18) .
N78A C79A 1.460(17) .
N78A C80A 1.47(2) .
O81A C82A 1.208(16) .
C82A N83A 1.342(17) .
N83A C85A 1.448(18) .
N83A C84A 1.495(19) .
O86A C87A 1.211(17) .
C87A N88A 1.329(17) .
N88A C90A 1.374(19) .
N88A C89A 1.46(2) .
N88A C85A 1.699(18) 4_566
Li4B O81B 1.78(3) .
Li4B O86B 1.88(3) .
Li4B O76B 1.98(3) .
Li4B O71B 1.99(3) .
O71B C72B 1.81(2) .
C72B N73B 1.310(18) .
N73B C75B 1.33(2) .
N73B C74B 1.593(19) .
O76B C77B 1.12(5) .
C77B N78B 1.30(5) .
N78B C80B 1.44(4) .
N78B C79B 1.70(6) .
O81B C82B 1.25(2) .
C82B N83B 1.37(2) .
N83B C85B 1.45(3) .
N83B C84B 1.48(2) .
O86B C87B 1.240(15) .
C87B N88B 1.424(16) .
N88B C89B 1.484(15) .
N88B C90B 1.492(16) .
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_4
O22 Ti1 Li1 O11 105.0(4) .
O12 Ti1 Li1 O11 10.2(5) .
O32 Ti1 Li1 O11 -149.5(4) .
O31 Ti1 Li1 O11 -91.3(4) .
O21 Ti1 Li1 O11 -178.9(5) .
Li3 Ti1 Li1 O11 -73.2(4) .
O22 Ti1 Li1 O41 -116.8(4) .
O12 Ti1 Li1 O41 148.3(4) .
O32 Ti1 Li1 O41 -11.3(8) .
O31 Ti1 Li1 O41 46.9(4) .
O21 Ti1 Li1 O41 -40.7(4) .
O11 Ti1 Li1 O41 138.1(7) .
Li3 Ti1 Li1 O41 64.9(4) .
O22 Ti1 Li1 O47 -15.9(4) .
O12 Ti1 Li1 O47 -110.7(4) .
O32 Ti1 Li1 O47 89.7(6) .
O31 Ti1 Li1 O47 147.8(4) .
O21 Ti1 Li1 O47 60.3(4) .
O11 Ti1 Li1 O47 -120.9(6) .
Li3 Ti1 Li1 O47 165.9(5) .
O22 Ti1 Li1 O17 94.9(5) .
O12 Ti1 Li1 O17 0.0(6) .
O32 Ti1 Li1 O17 -159.6(4) .
O31 Ti1 Li1 O17 -101.4(5) .
O21 Ti1 Li1 O17 171.0(6) .
O11 Ti1 Li1 O17 -10.2(3) .
Li3 Ti1 Li1 O17 -83.4(5) .
O62 Ti2 Li2 O51 -147.9(4) .
O52 Ti2 Li2 O51 9.2(4) .
O42 Ti2 Li2 O51 105.0(4) .
O41 Ti2 Li2 O51 -179.1(5) .
O61 Ti2 Li2 O51 -91.0(4) .
O62 Ti2 Li2 O27 93.6(5) .
O52 Ti2 Li2 O27 -109.2(4) .
O42 Ti2 Li2 O27 -13.4(4) .
O51 Ti2 Li2 O27 -118.4(6) .
O41 Ti2 Li2 O27 62.5(4) .
O61 Ti2 Li2 O27 150.5(4) .
O62 Ti2 Li2 O21 -8.5(8) .
O52 Ti2 Li2 O21 148.7(4) .
O42 Ti2 Li2 O21 -115.5(5) .
O51 Ti2 Li2 O21 139.4(7) .
O41 Ti2 Li2 O21 -39.7(4) .
O61 Ti2 Li2 O21 48.4(5) .
O62 Ti2 Li2 O57 -155.3(4) .
O52 Ti2 Li2 O57 1.9(5) .
O42 Ti2 Li2 O57 97.7(5) .
O51 Ti2 Li2 O57 -7.3(3) .
O41 Ti2 Li2 O57 173.6(6) .
O61 Ti2 Li2 O57 -98.4(5) .
O22 Ti1 Li3 O31 -143.7(4) .
O12 Ti1 Li3 O31 112.4(4) .
O32 Ti1 Li3 O31 14.2(4) .
O21 Ti1 Li3 O31 -84.5(4) .
O11 Ti1 Li3 O31 -170.5(5) .
Li1 Ti1 Li3 O31 -139.2(5) .
O22 Ti1 Li3 O61 -9.3(9) .
O12 Ti1 Li3 O61 -113.2(4) .
O32 Ti1 Li3 O61 148.6(4) .
O31 Ti1 Li3 O61 134.4(7) .
O21 Ti1 Li3 O61 49.9(4) .
O11 Ti1 Li3 O61 -36.1(4) .
Li1 Ti1 Li3 O61 -4.8(4) .
O22 Ti1 Li3 O67 90.2(6) .
O12 Ti1 Li3 O67 -13.7(4) .
O32 Ti1 Li3 O67 -111.9(4) .
O31 Ti1 Li3 O67 -126.1(6) .
O21 Ti1 Li3 O67 149.4(4) .
O11 Ti1 Li3 O67 63.4(4) .
Li1 Ti1 Li3 O67 94.7(4) .
O22 Ti1 Li3 O37 -152.3(4) .
O12 Ti1 Li3 O37 103.9(5) .
O32 Ti1 Li3 O37 5.6(6) .
O31 Ti1 Li3 O37 -8.6(3) .
O21 Ti1 Li3 O37 -93.0(5) .
O11 Ti1 Li3 O37 -179.1(6) .
Li1 Ti1 Li3 O37 -147.8(6) .
O41 Li1 O11 C11 144.1(7) .
O47 Li1 O11 C11 -90.7(7) .
O17 Li1 O11 C11 13.1(7) .
Ti1 Li1 O11 C11 -158.5(6) .
O41 Li1 O11 Ti1 -57.4(9) .
O47 Li1 O11 Ti1 67.8(7) .
O17 Li1 O11 Ti1 171.7(3) .
O22 Ti1 O11 C11 82.5(3) .
O12 Ti1 O11 C11 -9.7(3) .
O32 Ti1 O11 C11 -88.6(7) .
O31 Ti1 O11 C11 -112.3(3) .
O21 Ti1 O11 C11 161.4(4) .
Li3 Ti1 O11 C11 -107.8(4) .
Li1 Ti1 O11 C11 160.4(6) .
O22 Ti1 O11 Li1 -77.9(4) .
O12 Ti1 O11 Li1 -170.1(4) .
O32 Ti1 O11 Li1 111.0(7) .
O31 Ti1 O11 Li1 87.3(4) .
O21 Ti1 O11 Li1 1.0(4) .
Li3 Ti1 O11 Li1 91.8(5) .
O22 Ti1 O12 C12 -88.9(4) .
O32 Ti1 O12 C12 176.1(4) .
O31 Ti1 O12 C12 95.2(4) .
O21 Ti1 O12 C12 -22.4(8) .
O11 Ti1 O12 C12 9.8(4) .
Li3 Ti1 O12 C12 68.6(4) .
Li1 Ti1 O12 C12 5.0(4) .
Li1 O11 C11 C12 168.4(5) .
Ti1 O11 C11 C12 8.1(6) .
Li1 O11 C11 C16 -10.8(8) .
Ti1 O11 C11 C16 -171.2(5) .
Ti1 O12 C12 C13 171.1(4) .
Ti1 O12 C12 C11 -8.4(6) .
O11 C11 C12 O12 -0.3(7) .
C16 C11 C12 O12 179.0(5) .
O11 C11 C12 C13 -179.9(5) .
C16 C11 C12 C13 -0.6(8) .
O12 C12 C13 C14 179.7(5) .
C11 C12 C13 C14 -0.8(9) .
C12 C13 C14 C15 0.9(9) .
C13 C14 C15 C16 0.3(10) .
C14 C15 C16 C11 -1.6(10) .
C14 C15 C16 C17 178.5(6) .
O11 C11 C16 C15 -179.0(6) .
C12 C11 C16 C15 1.8(9) .
O11 C11 C16 C17 0.9(9) .
C12 C11 C16 C17 -178.3(6) .
C15 C16 C17 O17 -177.1(6) .
C11 C16 C17 O17 3.0(11) .
C16 C17 O17 Li1 4.0(10) .
O11 Li1 O17 C17 -10.4(8) .
O41 Li1 O17 C17 -153.5(6) .
O47 Li1 O17 C17 105.7(6) .
Ti1 Li1 O17 C17 -5.3(9) .
O51 Li2 O21 C21 147.4(7) .
O27 Li2 O21 C21 12.4(7) .
O57 Li2 O21 C21 -89.3(7) .
Ti2 Li2 O21 C21 120.8(5) .
O51 Li2 O21 Ti1 -51.6(10) .
O27 Li2 O21 Ti1 173.3(3) .
O57 Li2 O21 Ti1 71.6(6) .
Ti2 Li2 O21 Ti1 -78.2(5) .
O22 Ti1 O21 C21 -8.2(4) .
O12 Ti1 O21 C21 -76.7(7) .
O32 Ti1 O21 C21 84.8(4) .
O31 Ti1 O21 C21 163.6(4) .
O11 Ti1 O21 C21 -108.4(4) .
Li3 Ti1 O21 C21 -168.1(4) .
Li1 Ti1 O21 C21 -107.9(4) .
O22 Ti1 O21 Li2 -170.9(5) .
O12 Ti1 O21 Li2 120.6(7) .
O32 Ti1 O21 Li2 -78.0(5) .
O31 Ti1 O21 Li2 0.9(4) .
O11 Ti1 O21 Li2 88.8(4) .
Li3 Ti1 O21 Li2 29.1(5) .
Li1 Ti1 O21 Li2 89.4(5) .
O12 Ti1 O22 C22 172.6(4) .
O32 Ti1 O22 C22 -89.7(4) .
O31 Ti1 O22 C22 -22.2(8) .
O21 Ti1 O22 C22 8.3(4) .
O11 Ti1 O22 C22 92.4(4) .
Li3 Ti1 O22 C22 69.2(7) .
Li1 Ti1 O22 C22 65.1(4) .
Li2 O21 C21 C22 169.4(5) .
Ti1 O21 C21 C22 6.8(6) .
Li2 O21 C21 C26 -9.7(9) .
Ti1 O21 C21 C26 -172.3(5) .
Ti1 O22 C22 C23 173.9(5) .
Ti1 O22 C22 C21 -7.1(6) .
O21 C21 C22 O22 -0.3(7) .
C26 C21 C22 O22 178.8(5) .
O21 C21 C22 C23 178.7(5) .
C26 C21 C22 C23 -2.2(9) .
O22 C22 C23 C24 -179.1(5) .
C21 C22 C23 C24 2.0(9) .
C22 C23 C24 C25 -1.1(10) .
C23 C24 C25 C26 0.3(11) .
C24 C25 C26 C21 -0.5(10) .
C24 C25 C26 C27 179.1(6) .
O21 C21 C26 C25 -179.7(6) .
C22 C21 C26 C25 1.3(9) .
O21 C21 C26 C27 0.8(9) .
C22 C21 C26 C27 -178.2(6) .
C25 C26 C27 O27 -177.9(7) .
C21 C26 C27 O27 1.6(11) .
C26 C27 O27 Li2 5.6(11) .
O51 Li2 O27 C27 -156.1(6) .
O21 Li2 O27 C27 -10.7(8) .
O57 Li2 O27 C27 104.9(7) .
Ti2 Li2 O27 C27 -127.1(6) .
O61 Li3 O31 C31 136.4(7) .
O67 Li3 O31 C31 -101.8(7) .
O37 Li3 O31 C31 9.9(6) .
Ti1 Li3 O31 C31 -163.1(6) .
O61 Li3 O31 Ti1 -60.5(9) .
O67 Li3 O31 Ti1 61.3(7) .
O37 Li3 O31 Ti1 173.0(3) .
O22 Ti1 O31 C31 -71.5(7) .
O12 Ti1 O31 C31 93.5(3) .
O32 Ti1 O31 C31 -1.9(3) .
O21 Ti1 O31 C31 -101.5(3) .
O11 Ti1 O31 C31 172.4(3) .
Li3 Ti1 O31 C31 164.3(6) .
Li1 Ti1 O31 C31 -159.6(4) .
O22 Ti1 O31 Li3 124.3(6) .
O12 Ti1 O31 Li3 -70.8(4) .
O32 Ti1 O31 Li3 -166.2(4) .
O21 Ti1 O31 Li3 94.3(4) .
O11 Ti1 O31 Li3 8.2(4) .
Li1 Ti1 O31 Li3 36.2(4) .
O22 Ti1 O32 C32 165.8(3) .
O12 Ti1 O32 C32 -99.8(4) .
O31 Ti1 O32 C32 1.1(3) .
O21 Ti1 O32 C32 85.5(4) .
O11 Ti1 O32 C32 -23.0(8) .
Li3 Ti1 O32 C32 -5.7(4) .
Li1 Ti1 O32 C32 60.7(6) .
Li3 O31 C31 C36 -11.5(7) .
Ti1 O31 C31 C36 -175.8(4) .
Li3 O31 C31 C32 166.7(5) .
Ti1 O31 C31 C32 2.4(5) .
Ti1 O32 C32 C33 178.6(4) .
Ti1 O32 C32 C31 -0.1(6) .
O31 C31 C32 O32 -1.6(6) .
C36 C31 C32 O32 176.7(4) .
O31 C31 C32 C33 179.7(4) .
C36 C31 C32 C33 -2.0(8) .
O32 C32 C33 C34 -177.2(5) .
C31 C32 C33 C34 1.4(8) .
C32 C33 C34 C35 -0.4(8) .
C33 C34 C35 C36 0.0(9) .
O31 C31 C36 C35 179.6(5) .
C32 C31 C36 C35 1.6(7) .
O31 C31 C36 C37 4.4(8) .
C32 C31 C36 C37 -173.7(5) .
C34 C35 C36 C31 -0.6(8) .
C34 C35 C36 C37 174.9(5) .
C31 C36 C37 O37 3.2(9) .
C35 C36 C37 O37 -172.1(6) .
C36 C37 O37 Li3 -1.8(9) .
O31 Li3 O37 C37 -3.9(7) .
O61 Li3 O37 C37 -142.2(6) .
O67 Li3 O37 C37 113.5(6) .
Ti1 Li3 O37 C37 0.4(8) .
O11 Li1 O41 C41 143.4(7) .
O47 Li1 O41 C41 11.8(7) .
O17 Li1 O41 C41 -92.0(6) .
Ti1 Li1 O41 C41 116.1(5) .
O11 Li1 O41 Ti2 -52.2(10) .
O47 Li1 O41 Ti2 176.1(3) .
O17 Li1 O41 Ti2 72.3(6) .
Ti1 Li1 O41 Ti2 -79.6(5) .
O62 Ti2 O41 C41 90.3(4) .
O52 Ti2 O41 C41 -73.7(7) .
O42 Ti2 O41 C41 -2.8(4) .
O51 Ti2 O41 C41 -103.6(4) .
O61 Ti2 O41 C41 169.0(4) .
Li2 Ti2 O41 C41 -103.2(4) .
O62 Ti2 O41 Li1 -75.4(5) .
O52 Ti2 O41 Li1 120.6(7) .
O42 Ti2 O41 Li1 -168.5(5) .
O51 Ti2 O41 Li1 90.7(5) .
O61 Ti2 O41 Li1 3.3(5) .
Li2 Ti2 O41 Li1 91.1(5) .
O62 Ti2 O42 C42 -96.0(4) .
O52 Ti2 O42 C42 167.6(4) .
O51 Ti2 O42 C42 86.6(4) .
O41 Ti2 O42 C42 2.9(4) .
O61 Ti2 O42 C42 -28.1(9) .
Li2 Ti2 O42 C42 58.8(4) .
Li1 O41 C41 C42 168.1(5) .
Ti2 O41 C41 C42 2.3(6) .
Li1 O41 C41 C46 -12.1(9) .
Ti2 O41 C41 C46 -177.9(5) .
Ti2 O42 C42 C41 -2.5(6) .
Ti2 O42 C42 C43 178.3(5) .
O41 C41 C42 O42 0.0(7) .
C46 C41 C42 O42 -179.8(5) .
O41 C41 C42 C43 179.2(5) .
C46 C41 C42 C43 -0.6(9) .
O42 C42 C43 C44 178.9(6) .
C41 C42 C43 C44 -0.2(9) .
C42 C43 C44 C45 0.2(10) .
C43 C44 C45 C46 0.5(10) .
C44 C45 C46 C41 -1.3(9) .
C44 C45 C46 C47 177.3(6) .
O41 C41 C46 C45 -178.4(5) .
C42 C41 C46 C45 1.3(8) .
O41 C41 C46 C47 3.0(9) .
C42 C41 C46 C47 -177.2(5) .
C45 C46 C47 O47 -174.0(6) .
C41 C46 C47 O47 4.5(10) .
C46 C47 O47 Li1 -1.3(10) .
O11 Li1 O47 C47 -149.1(6) .
O41 Li1 O47 C47 -5.6(8) .
O17 Li1 O47 C47 110.1(6) .
Ti1 Li1 O47 C47 -121.0(5) .
O27 Li2 O51 C51 -89.4(7) .
O21 Li2 O51 C51 142.6(7) .
O57 Li2 O51 C51 12.4(6) .
Ti2 Li2 O51 C51 -161.5(6) .
O27 Li2 O51 Ti2 72.1(7) .
O21 Li2 O51 Ti2 -55.9(9) .
O57 Li2 O51 Ti2 173.9(3) .
O62 Ti2 O51 C51 -84.9(7) .
O52 Ti2 O51 C51 -7.9(3) .
O42 Ti2 O51 C51 85.0(4) .
O41 Ti2 O51 C51 164.0(4) .
O61 Ti2 O51 C51 -109.6(4) .
Li2 Ti2 O51 C51 163.2(6) .
O62 Ti2 O51 Li2 111.9(7) .
O52 Ti2 O51 Li2 -171.1(4) .
O42 Ti2 O51 Li2 -78.2(4) .
O41 Ti2 O51 Li2 0.8(4) .
O61 Ti2 O51 Li2 87.3(4) .
O62 Ti2 O52 C52 173.5(4) .
O42 Ti2 O52 C52 -91.3(4) .
O51 Ti2 O52 C52 8.0(4) .
O41 Ti2 O52 C52 -22.3(8) .
O61 Ti2 O52 C52 93.1(4) .
Li2 Ti2 O52 C52 3.5(4) .
Li2 O51 C51 C56 -10.1(8) .
Ti2 O51 C51 C56 -173.1(5) .
Li2 O51 C51 C52 169.7(5) .
Ti2 O51 C51 C52 6.6(6) .
Ti2 O52 C52 C53 173.9(5) .
Ti2 O52 C52 C51 -6.7(6) .
O51 C51 C52 O52 -0.4(7) .
C56 C51 C52 O52 179.4(5) .
O51 C51 C52 C53 179.1(5) .
C56 C51 C52 C53 -1.2(9) .
O52 C52 C53 C54 179.6(6) .
C51 C52 C53 C54 0.2(10) .
C52 C53 C54 C55 1.2(11) .
C53 C54 C55 C56 -1.6(12) .
O51 C51 C56 C55 -179.5(6) .
C52 C51 C56 C55 0.8(9) .
O51 C51 C56 C57 2.6(9) .
C52 C51 C56 C57 -177.1(6) .
C54 C55 C56 C51 0.6(10) .
C54 C55 C56 C57 178.6(7) .
C51 C56 C57 O57 -2.0(11) .
C55 C56 C57 O57 -180.0(7) .
C56 C57 O57 Li2 9.0(11) .
O51 Li2 O57 C57 -12.1(7) .
O27 Li2 O57 C57 105.6(7) .
O21 Li2 O57 C57 -155.2(6) .
Ti2 Li2 O57 C57 -8.5(8) .
O31 Li3 O61 C61 135.8(7) .
O67 Li3 O61 C61 7.1(8) .
O37 Li3 O61 C61 -104.4(6) .
Ti1 Li3 O61 C61 107.9(5) .
O31 Li3 O61 Ti2 -54.7(10) .
O67 Li3 O61 Ti2 176.6(3) .
O37 Li3 O61 Ti2 65.1(7) .
Ti1 Li3 O61 Ti2 -82.6(5) .
O62 Ti2 O61 C61 1.3(3) .
O52 Ti2 O61 C61 95.4(4) .
O42 Ti2 O61 C61 -68.6(7) .
O51 Ti2 O61 C61 175.1(4) .
O41 Ti2 O61 C61 -99.2(4) .
Li2 Ti2 O61 C61 -156.5(4) .
O62 Ti2 O61 Li3 -169.0(5) .
O52 Ti2 O61 Li3 -74.8(5) .
O42 Ti2 O61 Li3 121.1(7) .
O51 Ti2 O61 Li3 4.8(5) .
O41 Ti2 O61 Li3 90.5(5) .
Li2 Ti2 O61 Li3 33.3(5) .
O52 Ti2 O62 C62 -102.0(4) .
O42 Ti2 O62 C62 163.0(4) .
O51 Ti2 O62 C62 -27.0(9) .
O41 Ti2 O62 C62 82.4(4) .
O61 Ti2 O62 C62 -1.9(4) .
Li2 Ti2 O62 C62 56.3(6) .
Li3 O61 C61 C66 -9.9(8) .
Ti2 O61 C61 C66 179.7(4) .
Li3 O61 C61 C62 170.0(6) .
Ti2 O61 C61 C62 -0.4(6) .
Ti2 O62 C62 C63 -175.9(4) .
Ti2 O62 C62 C61 2.3(6) .
O61 C61 C62 O62 -1.1(7) .
C66 C61 C62 O62 178.8(5) .
O61 C61 C62 C63 177.2(5) .
C66 C61 C62 C63 -2.9(8) .
O62 C62 C63 C64 179.0(5) .
C61 C62 C63 C64 0.9(9) .
C62 C63 C64 C65 0.8(10) .
C63 C64 C65 C66 -0.4(10) .
O61 C61 C66 C65 -176.9(5) .
C62 C61 C66 C65 3.2(8) .
O61 C61 C66 C67 4.3(9) .
C62 C61 C66 C67 -175.6(5) .
C64 C65 C66 C61 -1.6(9) .
C64 C65 C66 C67 177.3(6) .
C61 C66 C67 O67 4.4(10) .
C65 C66 C67 O67 -174.5(6) .
C66 C67 O67 Li3 -5.3(10) .
O31 Li3 O67 C67 -139.3(6) .
O61 Li3 O67 C67 0.0(8) .
O37 Li3 O67 C67 116.2(6) .
Ti1 Li3 O67 C67 -113.0(5) .
O76A Li4A O71A C72A -0.4(12) .
O86A Li4A O71A C72A 115.1(13) .
O81A Li4A O71A C72A -122.3(13) .
Li4A O71A C72A N73A -116(2) .
O76A Li4A C72A O71A 179.6(12) .
O86A Li4A C72A O71A -77.3(14) .
O81A Li4A C72A O71A 68.0(14) .
O76A Li4A C72A N73A -63.4(17) .
O86A Li4A C72A N73A 40(2) .
O81A Li4A C72A N73A -175.0(15) .
O71A Li4A C72A N73A 117(2) .
O71A C72A N73A C74A 65(5) .
Li4A C72A N73A C74A -19(5) .
O71A C72A N73A C75A -112(2) .
Li4A C72A N73A C75A 165.1(15) .
O86A Li4A O76A C77A 96.0(17) .
O81A Li4A O76A C77A -33(2) .
O71A Li4A O76A C77A -147.4(14) .
C72A Li4A O76A C77A -147.6(15) .
Li4A O76A C77A N78A -177.5(13) .
O76A C77A N78A C79A -1(2) .
O76A C77A N78A C80A -177.0(15) .
O76A Li4A O81A C82A -20(2) .
O86A Li4A O81A C82A -145.5(13) .
O71A Li4A O81A C82A 94.8(15) .
C72A Li4A O81A C82A 67.6(19) .
Li4A O81A C82A N83A -179.1(13) .
O81A C82A N83A C85A -1(2) .
O81A C82A N83A C84A 175.4(13) .
O76A Li4A O86A C87A -66.5(18) .
O81A Li4A O86A C87A 62.8(19) .
O71A Li4A O86A C87A 179.9(12) .
C72A Li4A O86A C87A -150.6(14) .
Li4A O86A C87A N88A 173.5(13) .
O86A C87A N88A C90A -1(2) .
O86A C87A N88A C89A 172.8(16) .
O86A C87A N88A C85A -144.5(15) 4_566
O81B Li4B O71B C72B -55(3) .
O86B Li4B O71B C72B 175.5(16) .
O76B Li4B O71B C72B 58(3) .
Li4B O71B C72B N73B -97(2) .
O71B C72B N73B C75B 137.9(17) .
O71B C72B N73B C74B -30.7(16) .
O81B Li4B O76B C77B 137(4) .
O86B Li4B O76B C77B -99(4) .
O71B Li4B O76B C77B 20(4) .
Li4B O76B C77B N78B -160(4) .
O76B C77B N78B C80B 12(8) .
O76B C77B N78B C79B -173(5) .
O86B Li4B O81B C82B -151(13) .
O76B Li4B O81B C82B -32(14) .
O71B Li4B O81B C82B 83(14) .
Li4B O81B C82B N83B 69(14) .
O81B C82B N83B C85B 2(3) .
O81B C82B N83B C84B 178.1(18) .
O81B Li4B O86B C87B 66(4) .
O76B Li4B O86B C87B -51(4) .
O71B Li4B O86B C87B -168(3) .
Li4B O86B C87B N88B -2(4) .
O86B C87B N88B C89B 9.6(19) .
O86B C87B N88B C90B -178.0(12) .
