#------------------------------------------------------------------------------
#$Date: 2017-11-10 01:57:14 +0200 (Fri, 10 Nov 2017) $
#$Revision: 203006 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/67/4126709.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_4126709
loop_
_publ_author_name
'Van Craen, David'
'Rath, Wolfgang H.'
'Huth, Marina'
'Kemp, Laura'
'Räuber, Christoph'
'Wollschläger, Jan M'
'Schalley, Christoph A.'
'Valkonen, Arto'
'Rissanen, Kari'
'Albrecht, Markus'
_publ_section_title
;
 Chasing Weak Forces: Hierarchically Assembled Helicates as a Probe for
 the Evaluation of the Energetics of Weak Interactions.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10098
_journal_year                    2017
_chemical_formula_moiety         'C68 H68 Li4 O26 Ti2, C4 H10 O'
_chemical_formula_sum            'C72 H78 Li4 O27 Ti2'
_chemical_formula_weight         1498.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.6070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.28670(10)
_cell_length_b                   27.4625(3)
_cell_length_c                   19.3402(2)
_cell_measurement_reflns_used    20957
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.1340
_cell_measurement_theta_min      3.9860
_cell_volume                     7551.79(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46869
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_min         3.500
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       prism
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         14291
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0545P)²+4.2785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12458
_reflns_number_total             14291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b10098_si_001.cif
_cod_data_source_block           Li_Ti_cyclobutyl
_cod_database_code               4126709
_shelx_shelxl_version_number     2016/6
_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_min   0.694
_shelx_estimated_absorpt_t_max   0.887
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_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 0.56858(2) 0.20458(2) 0.51732(2) 0.02097(8) Uani 1 1 d . . . . .
Ti2 Ti 0.75014(2) 0.19738(2) 0.77885(2) 0.02179(8) Uani 1 1 d . . . . .
O1 O 0.50379(9) 0.26228(5) 0.48147(7) 0.0253(3) Uani 1 1 d . . . . .
O2 O 0.64947(9) 0.25647(5) 0.56530(7) 0.0235(3) Uani 1 1 d . . . . .
O3 O 0.80501(10) 0.30614(5) 0.63308(7) 0.0305(3) Uani 1 1 d . . . . .
O4 O 0.80183(11) 0.38720(5) 0.62372(9) 0.0396(4) Uani 1 1 d . . . . .
O5 O 0.46467(10) 0.16477(5) 0.48226(7) 0.0286(3) Uani 1 1 d . . . . .
O6 O 0.51011(9) 0.19051(5) 0.60509(7) 0.0232(3) Uani 1 1 d . . . . .
O7 O 0.45142(9) 0.19965(5) 0.73844(7) 0.0285(3) Uani 1 1 d . . . . .
O8 O 0.33436(9) 0.15086(5) 0.76391(7) 0.0286(3) Uani 1 1 d . . . . .
O9 O 0.62708(9) 0.19627(5) 0.43236(7) 0.0258(3) Uani 1 1 d . . . . .
O10 O 0.67212(9) 0.15762(5) 0.54869(6) 0.0231(3) Uani 1 1 d . . . . .
O11 O 0.78666(9) 0.08904(5) 0.62477(7) 0.0279(3) Uani 1 1 d . . . . .
O12 O 0.90814(10) 0.06140(5) 0.57143(8) 0.0331(3) Uani 1 1 d . . . . .
O13 O 0.86337(9) 0.16426(5) 0.81264(7) 0.0265(3) Uani 1 1 d . . . . .
O14 O 0.81382(9) 0.19547(5) 0.69158(7) 0.0233(3) Uani 1 1 d . . . . .
O15 O 0.86995(9) 0.21806(5) 0.56057(7) 0.0261(3) Uani 1 1 d . . . . .
O16 O 0.99947(10) 0.17964(5) 0.53359(7) 0.0305(3) Uani 1 1 d . . . . .
O17 O 0.68832(9) 0.17716(5) 0.85823(7) 0.0272(3) Uani 1 1 d D . . . .
O18 O 0.66339(9) 0.14643(5) 0.73553(7) 0.0236(3) Uani 1 1 d . . . . .
O19 O 0.57985(10) 0.07763(5) 0.64411(7) 0.0286(3) Uani 1 1 d . . . . .
O20 O 0.47276(10) 0.02907(5) 0.68479(8) 0.0336(3) Uani 1 1 d . . . . .
O21 O 0.80332(9) 0.25596(5) 0.82234(7) 0.0276(3) Uani 1 1 d . . . . .
O22 O 0.66134(9) 0.24812(5) 0.73651(7) 0.0233(3) Uani 1 1 d . . . . .
O23 O 0.50022(10) 0.29452(5) 0.67205(7) 0.0300(3) Uani 1 1 d . . . . .
O24 O 0.49366(12) 0.37471(6) 0.68345(10) 0.0496(4) Uani 1 1 d D . . . .
Li1 Li 0.7715(2) 0.23920(12) 0.61405(18) 0.0281(7) Uani 1 1 d . . . . .
Li2 Li 0.6761(2) 0.12528(12) 0.63972(17) 0.0270(7) Uani 1 1 d . . . . .
Li3 Li 0.5428(2) 0.22935(13) 0.68682(18) 0.0294(7) Uani 1 1 d . . . . .
Li4 Li 0.9056(3) 0.24158(19) 0.89768(19) 0.0481(11) Uani 1 1 d . . . . .
C1 C 0.54323(14) 0.30602(7) 0.50040(10) 0.0256(4) Uani 1 1 d . . . . .
C2 C 0.62547(13) 0.30245(7) 0.54668(10) 0.0243(4) Uani 1 1 d . . . . .
C3 C 0.67481(14) 0.34487(7) 0.56756(10) 0.0280(4) Uani 1 1 d . . . . .
C4 C 0.63734(16) 0.39004(8) 0.54304(12) 0.0373(5) Uani 1 1 d . . . . .
H4 H 0.669385 0.419239 0.557136 0.045 Uiso 1 1 calc R U . . .
C5 C 0.55586(17) 0.39270(8) 0.49941(12) 0.0392(5) Uani 1 1 d . . . . .
H5 H 0.531913 0.423568 0.484218 0.047 Uiso 1 1 calc R U . . .
C6 C 0.50766(15) 0.35023(8) 0.47705(11) 0.0316(4) Uani 1 1 d . . . . .
H6 H 0.451586 0.351932 0.446411 0.038 Uiso 1 1 calc R U . . .
C7 C 0.76482(15) 0.34281(7) 0.61089(11) 0.0296(4) Uani 1 1 d . . . . .
C8 C 0.88967(18) 0.38911(9) 0.66606(14) 0.0448(6) Uani 1 1 d . . . . .
H8 H 0.889537 0.367929 0.708110 0.054 Uiso 1 1 calc R U . . .
C9 C 0.9791(2) 0.38279(11) 0.63015(19) 0.0613(8) Uani 1 1 d . . . . .
H9A H 0.971344 0.389814 0.579709 0.074 Uiso 1 1 calc R U . . .
H9B H 1.011395 0.351277 0.639895 0.074 Uiso 1 1 calc R U . . .
C10 C 1.0210(2) 0.42562(13) 0.6755(2) 0.0821(11) Uani 1 1 d . . . . .
H10A H 1.057791 0.415267 0.718987 0.099 Uiso 1 1 calc R U . . .
H10B H 1.056406 0.449455 0.649794 0.099 Uiso 1 1 calc R U . . .
C11 C 0.9200(2) 0.44146(10) 0.68506(19) 0.0626(8) Uani 1 1 d . . . . .
H11A H 0.894276 0.466278 0.651274 0.075 Uiso 1 1 calc R U . . .
H11B H 0.910308 0.450921 0.733228 0.075 Uiso 1 1 calc R U . . .
C12 C 0.40748(13) 0.14775(7) 0.52822(10) 0.0267(4) Uani 1 1 d . . . . .
C13 C 0.43232(13) 0.16273(7) 0.59716(10) 0.0231(4) Uani 1 1 d . . . . .
C14 C 0.37618(13) 0.14884(7) 0.64934(10) 0.0248(4) Uani 1 1 d . . . . .
C25 C 0.79561(13) 0.10782(7) 0.50458(10) 0.0255(4) Uani 1 1 d . . . . .
C16 C 0.27686(15) 0.10257(8) 0.56394(12) 0.0354(5) Uani 1 1 d . . . . .
H16 H 0.224714 0.081525 0.553085 0.042 Uiso 1 1 calc R U . . .
C27 C 0.81049(15) 0.11468(8) 0.38086(11) 0.0321(4) Uani 1 1 d . . . . .
H27 H 0.839713 0.104715 0.341126 0.039 Uiso 1 1 calc R U . . .
C18 C 0.39299(13) 0.16883(7) 0.72006(10) 0.0246(4) Uani 1 1 d . . . . .
C19 C 0.34037(14) 0.17383(8) 0.83153(10) 0.0304(4) Uani 1 1 d . . . . .
H19 H 0.407035 0.177855 0.851788 0.036 Uiso 1 1 calc R U . . .
C20 C 0.28363(18) 0.22082(9) 0.83633(12) 0.0418(5) Uani 1 1 d . . . . .
H20A H 0.232862 0.225033 0.798151 0.050 Uiso 1 1 calc R U . . .
H20B H 0.322731 0.250532 0.842841 0.050 Uiso 1 1 calc R U . . .
C21 C 0.24958(19) 0.20070(10) 0.90424(14) 0.0496(6) Uani 1 1 d . . . . .
H21A H 0.285559 0.213135 0.946946 0.060 Uiso 1 1 calc R U . . .
H21B H 0.181042 0.204129 0.906876 0.060 Uiso 1 1 calc R U . . .
C22 C 0.27967(16) 0.14949(9) 0.88274(11) 0.0391(5) Uani 1 1 d . . . . .
H22A H 0.316155 0.131182 0.920368 0.047 Uiso 1 1 calc R U . . .
H22B H 0.227568 0.129545 0.860253 0.047 Uiso 1 1 calc R U . . .
C23 C 0.69609(13) 0.16286(7) 0.43232(10) 0.0250(4) Uani 1 1 d . . . . .
C24 C 0.72235(13) 0.14180(7) 0.49787(10) 0.0233(4) Uani 1 1 d . . . . .
C15 C 0.29867(14) 0.11786(8) 0.63109(11) 0.0304(4) Uani 1 1 d . . . . .
H15 H 0.260889 0.107418 0.666063 0.036 Uiso 1 1 calc R U . . .
C26 C 0.83909(14) 0.09494(7) 0.44460(11) 0.0298(4) Uani 1 1 d . . . . .
H26 H 0.889272 0.072101 0.448516 0.036 Uiso 1 1 calc R U . . .
C17 C 0.33086(14) 0.11772(8) 0.51127(11) 0.0327(4) Uani 1 1 d . . . . .
H17 H 0.315166 0.107560 0.464630 0.039 Uiso 1 1 calc R U . . .
C28 C 0.73850(14) 0.14941(7) 0.37404(10) 0.0287(4) Uani 1 1 d . . . . .
H28 H 0.719140 0.163487 0.330095 0.034 Uiso 1 1 calc R U . . .
C29 C 0.82695(13) 0.08591(7) 0.57201(10) 0.0257(4) Uani 1 1 d . . . . .
C30 C 0.94343(15) 0.03899(8) 0.63599(12) 0.0350(5) Uani 1 1 d . . . . .
H30 H 0.947495 0.062719 0.675388 0.042 Uiso 1 1 calc R U . . .
C31 C 0.89727(18) -0.00866(9) 0.65479(15) 0.0465(6) Uani 1 1 d . . . . .
H31A H 0.863239 -0.025654 0.614752 0.056 Uiso 1 1 calc R U . . .
H31B H 0.857962 -0.005937 0.694027 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9975(2) -0.02835(11) 0.67543(19) 0.0648(9) Uani 1 1 d . . . . .
H32A H 1.017849 -0.025775 0.725711 0.078 Uiso 1 1 calc R U . . .
H32B H 1.008207 -0.061575 0.657985 0.078 Uiso 1 1 calc R U . . .
C33 C 1.03607(18) 0.01249(10) 0.63123(15) 0.0504(6) Uani 1 1 d . . . . .
H33A H 1.091540 0.029617 0.654374 0.060 Uiso 1 1 calc R U . . .
H33B H 1.046990 0.002343 0.583564 0.060 Uiso 1 1 calc R U . . .
C34 C 0.92940(13) 0.15958(7) 0.76749(10) 0.0260(4) Uani 1 1 d . . . . .
C35 C 0.90136(13) 0.17685(7) 0.69992(10) 0.0232(4) Uani 1 1 d . . . . .
C36 C 0.96415(13) 0.17401(7) 0.64878(10) 0.0254(4) Uani 1 1 d . . . . .
C37 C 1.05408(14) 0.15382(8) 0.66674(11) 0.0316(4) Uani 1 1 d . . . . .
H37 H 1.097190 0.151437 0.632477 0.038 Uiso 1 1 calc R U . . .
C38 C 1.08033(14) 0.13751(9) 0.73317(11) 0.0351(5) Uani 1 1 d . . . . .
H38 H 1.141432 0.124342 0.744321 0.042 Uiso 1 1 calc R U . . .
C39 C 1.01758(14) 0.14018(8) 0.78448(11) 0.0311(4) Uani 1 1 d . . . . .
H39 H 1.035605 0.128786 0.830230 0.037 Uiso 1 1 calc R U . . .
C40 C 0.93831(13) 0.19292(7) 0.57825(10) 0.0250(4) Uani 1 1 d . . . . .
C41 C 0.98093(15) 0.19866(7) 0.46414(10) 0.0291(4) Uani 1 1 d . . . . .
H41 H 0.914066 0.193098 0.445369 0.035 Uiso 1 1 calc R U . . .
C42 C 1.01157(17) 0.25080(8) 0.45163(12) 0.0385(5) Uani 1 1 d . . . . .
H42A H 1.062589 0.262750 0.485743 0.046 Uiso 1 1 calc R U . . .
H42B H 0.959112 0.274434 0.445303 0.046 Uiso 1 1 calc R U . . .
C43 C 1.0457(2) 0.23195(9) 0.38269(13) 0.0468(6) Uani 1 1 d . . . . .
H43A H 0.998980 0.235849 0.341790 0.056 Uiso 1 1 calc R U . . .
H43B H 1.107990 0.244709 0.373128 0.056 Uiso 1 1 calc R U . . .
C44 C 1.04899(16) 0.18031(9) 0.41406(11) 0.0372(5) Uani 1 1 d . . . . .
H44A H 1.022610 0.154741 0.381723 0.045 Uiso 1 1 calc R U . . .
H44B H 1.111422 0.170777 0.436746 0.045 Uiso 1 1 calc R U . . .
C45 C 0.62544(13) 0.14051(7) 0.84869(10) 0.0262(4) Uani 1 1 d . . . . .
C46 C 0.61211(13) 0.12313(7) 0.77974(10) 0.0238(4) Uani 1 1 d . . . . .
C47 C 0.54965(13) 0.08459(7) 0.76316(10) 0.0261(4) Uani 1 1 d . . . . .
C48 C 0.49954(14) 0.06520(7) 0.81648(11) 0.0311(4) Uani 1 1 d . . . . .
H48 H 0.456255 0.039340 0.806131 0.037 Uiso 1 1 calc R U . . .
C49 C 0.51264(15) 0.08328(8) 0.88312(12) 0.0349(5) Uani 1 1 d . . . . .
H49 H 0.478138 0.069801 0.918082 0.042 Uiso 1 1 calc R U . . .
C50 C 0.57603(15) 0.12121(8) 0.90002(11) 0.0311(4) Uani 1 1 d . . . . .
H50 H 0.584928 0.133491 0.946119 0.037 Uiso 1 1 calc R U . . .
C51 C 0.53676(13) 0.06458(7) 0.69239(11) 0.0264(4) Uani 1 1 d . . . . .
C52 C 0.45839(15) 0.00803(8) 0.61605(12) 0.0362(5) Uani 1 1 d . . . . .
H52 H 0.444029 0.033553 0.579682 0.043 Uiso 1 1 calc R U . . .
C53 C 0.53191(18) -0.02811(9) 0.59510(15) 0.0469(6) Uani 1 1 d . . . . .
H53A H 0.570875 -0.042811 0.634837 0.056 Uiso 1 1 calc R U . . .
H53B H 0.571444 -0.015454 0.559838 0.056 Uiso 1 1 calc R U . . .
C54 C 0.4491(2) -0.06068(10) 0.56484(18) 0.0604(8) Uani 1 1 d . . . . .
H54A H 0.432438 -0.056442 0.514306 0.072 Uiso 1 1 calc R U . . .
H54B H 0.456690 -0.095546 0.577134 0.072 Uiso 1 1 calc R U . . .
C55 C 0.38457(18) -0.03231(10) 0.61065(16) 0.0512(7) Uani 1 1 d . . . . .
H55A H 0.323438 -0.022548 0.586039 0.061 Uiso 1 1 calc R U . . .
H55B H 0.375975 -0.048377 0.655420 0.061 Uiso 1 1 calc R U . . .
C56 C 0.76081(14) 0.29876(7) 0.80461(10) 0.0271(4) Uani 1 1 d . . . . .
C57 C 0.68000(13) 0.29419(7) 0.75723(10) 0.0245(4) Uani 1 1 d . . . . .
C58 C 0.62699(14) 0.33559(7) 0.73780(10) 0.0279(4) Uani 1 1 d . . . . .
C59 C 0.66043(15) 0.38125(8) 0.76355(12) 0.0341(5) Uani 1 1 d . . . . .
H59 H 0.625999 0.409898 0.750208 0.041 Uiso 1 1 calc R U . . .
C60 C 0.74173(16) 0.38497(8) 0.80747(13) 0.0382(5) Uani 1 1 d . . . . .
H60 H 0.763585 0.416111 0.823161 0.046 Uiso 1 1 calc R U . . .
C61 C 0.79254(15) 0.34329(8) 0.82925(12) 0.0342(5) Uani 1 1 d . . . . .
H61 H 0.847944 0.345728 0.860487 0.041 Uiso 1 1 calc R U . . .
C62 C 0.53640(14) 0.33197(7) 0.69485(11) 0.0294(4) Uani 1 1 d . . . . .
C63 C 0.4075(5) 0.3736(3) 0.6356(4) 0.0484(15) Uani 0.585(6) 1 d D U P A 1
H63 H 0.412520 0.351529 0.594995 0.058 Uiso 0.585(6) 1 calc R U P A 1
C64 C 0.3190(4) 0.3643(3) 0.6723(3) 0.0665(15) Uani 0.585(6) 1 d D U P A 1
H64A H 0.325773 0.372535 0.722386 0.080 Uiso 0.585(6) 1 calc R U P A 1
H64B H 0.291661 0.331427 0.664171 0.080 Uiso 0.585(6) 1 calc R U P A 1
C65 C 0.2707(4) 0.4044(3) 0.6252(4) 0.0856(18) Uani 0.585(6) 1 d D U P A 1
H65A H 0.235445 0.391732 0.582361 0.103 Uiso 0.585(6) 1 calc R U P A 1
H65B H 0.231741 0.427124 0.649881 0.103 Uiso 0.585(6) 1 calc R U P A 1
C66 C 0.3693(4) 0.4243(2) 0.6142(3) 0.0689(15) Uani 0.585(6) 1 d D U P A 1
H66A H 0.377284 0.433279 0.565554 0.083 Uiso 0.585(6) 1 calc R U P A 1
H66B H 0.391372 0.450708 0.646744 0.083 Uiso 0.585(6) 1 calc R U P A 1
C63B C 0.3961(7) 0.3709(4) 0.6549(6) 0.050(2) Uani 0.415(6) 1 d D U P A 2
H63B H 0.393131 0.363047 0.604211 0.060 Uiso 0.415(6) 1 calc R U P A 2
C64B C 0.3226(5) 0.3409(3) 0.6885(4) 0.0487(17) Uani 0.415(6) 1 d D U P A 2
H64C H 0.337418 0.335712 0.739017 0.058 Uiso 0.415(6) 1 calc R U P A 2
H64D H 0.305508 0.309983 0.664196 0.058 Uiso 0.415(6) 1 calc R U P A 2
C65B C 0.2534(5) 0.3828(3) 0.6700(5) 0.072(2) Uani 0.415(6) 1 d D U P A 2
H65C H 0.214131 0.378379 0.625324 0.087 Uiso 0.415(6) 1 calc R U P A 2
H65D H 0.214385 0.391656 0.707690 0.087 Uiso 0.415(6) 1 calc R U P A 2
C66B C 0.3378(5) 0.4157(3) 0.6653(5) 0.0670(17) Uani 0.415(6) 1 d D U P A 2
H66C H 0.331623 0.437907 0.624776 0.080 Uiso 0.415(6) 1 calc R U P A 2
H66D H 0.357309 0.433602 0.708681 0.080 Uiso 0.415(6) 1 calc R U P A 2
O25 O 1.00438(11) 0.26133(7) 0.83859(8) 0.0467(4) Uani 1 1 d D . . . .
H25O H 1.0550(17) 0.2740(11) 0.8618(14) 0.070 Uiso 1 1 d D U . . .
C67 C 1.00828(17) 0.28055(10) 0.77138(13) 0.0454(6) Uani 1 1 d . . . . .
H67A H 0.946213 0.277891 0.745200 0.068 Uiso 1 1 calc R U . . .
H67B H 1.054373 0.262256 0.747416 0.068 Uiso 1 1 calc R U . . .
H67C H 1.026987 0.314865 0.774783 0.068 Uiso 1 1 calc R U . . .
O26 O 0.8129(3) 0.2099(5) 0.9624(3) 0.043(2) Uani 0.61(3) 1 d D . P B 1
H26O H 0.765(3) 0.1971(19) 0.9400(18) 0.065 Uiso 0.61(3) 1 d D U P B 1
O26B O 0.7955(10) 0.2353(8) 0.9577(4) 0.056(3) Uani 0.39(3) 1 d D . P B 2
H26P H 0.753(4) 0.219(3) 0.932(4) 0.084 Uiso 0.39(3) 1 d D U P B 2
C68 C 0.7897(2) 0.23232(14) 1.02406(17) 0.0661(8) Uani 1 1 d D . . . .
H68A H 0.846272 0.235152 1.056787 0.099 Uiso 0.61(3) 1 calc R U P B 1
H68B H 0.742671 0.212586 1.044917 0.099 Uiso 0.61(3) 1 calc R U P B 1
H68C H 0.763961 0.264829 1.013304 0.099 Uiso 0.61(3) 1 calc R U P B 1
H68D H 0.848977 0.243167 1.049074 0.099 Uiso 0.39(3) 1 calc R U P B 2
H68E H 0.777467 0.198472 1.036479 0.099 Uiso 0.39(3) 1 calc R U P B 2
H68F H 0.738205 0.253041 1.036770 0.099 Uiso 0.39(3) 1 calc R U P B 2
O27 O 0.6763(5) 0.5095(3) 0.5698(5) 0.087(2) Uani 0.570(8) 1 d D U P C 1
C69 C 0.5502(8) 0.5098(3) 0.6391(4) 0.110(3) Uani 0.570(8) 1 d D U P C 1
H69A H 0.520590 0.524943 0.677392 0.165 Uiso 0.570(8) 1 calc R U P C 1
H69B H 0.507296 0.511781 0.596419 0.165 Uiso 0.570(8) 1 calc R U P C 1
H69C H 0.564058 0.475616 0.650199 0.165 Uiso 0.570(8) 1 calc R U P C 1
C70 C 0.6301(8) 0.5333(3) 0.6299(5) 0.091(3) Uani 0.570(8) 1 d D U P C 1
H70A H 0.673496 0.531712 0.673030 0.110 Uiso 0.570(8) 1 calc R U P C 1
H70B H 0.616590 0.567969 0.619112 0.110 Uiso 0.570(8) 1 calc R U P C 1
C71 C 0.7629(6) 0.5303(3) 0.5606(7) 0.097(3) Uani 0.570(8) 1 d D U P C 1
H71A H 0.805253 0.528475 0.604152 0.116 Uiso 0.570(8) 1 calc R U P C 1
H71B H 0.754809 0.564983 0.547177 0.116 Uiso 0.570(8) 1 calc R U P C 1
C72 C 0.8071(9) 0.4997(4) 0.4988(7) 0.108(4) Uani 0.570(8) 1 d D U P C 1
H72A H 0.868489 0.513393 0.490819 0.162 Uiso 0.570(8) 1 calc R U P C 1
H72B H 0.814828 0.465499 0.512745 0.162 Uiso 0.570(8) 1 calc R U P C 1
H72C H 0.764604 0.501848 0.456020 0.162 Uiso 0.570(8) 1 calc R U P C 1
O27B O 0.7181(9) 0.5125(4) 0.5615(6) 0.088(3) Uani 0.430(8) 1 d . U P C 2
C69B C 0.6673(16) 0.5305(6) 0.6714(10) 0.156(6) Uani 0.430(8) 1 d . U P C 2
H69D H 0.649184 0.559034 0.697420 0.234 Uiso 0.430(8) 1 calc R U P C 2
H69E H 0.614598 0.507563 0.665620 0.234 Uiso 0.430(8) 1 calc R U P C 2
H69F H 0.721614 0.514610 0.696948 0.234 Uiso 0.430(8) 1 calc R U P C 2
C70B C 0.6898(7) 0.5443(3) 0.6097(5) 0.066(2) Uani 0.430(8) 1 d . U P C 2
H70C H 0.740547 0.568795 0.618077 0.079 Uiso 0.430(8) 1 calc R U P C 2
H70D H 0.634433 0.561807 0.587014 0.079 Uiso 0.430(8) 1 calc R U P C 2
C71B C 0.7729(9) 0.5229(4) 0.5129(6) 0.080(3) Uani 0.430(8) 1 d . U P C 2
H71C H 0.834120 0.533612 0.536309 0.096 Uiso 0.430(8) 1 calc R U P C 2
H71D H 0.745108 0.551183 0.486692 0.096 Uiso 0.430(8) 1 calc R U P C 2
C72B C 0.7918(11) 0.4859(5) 0.4628(8) 0.096(4) Uani 0.430(8) 1 d . U P C 2
H72D H 0.833593 0.499187 0.430245 0.144 Uiso 0.430(8) 1 calc R U P C 2
H72E H 0.822115 0.457826 0.487092 0.144 Uiso 0.430(8) 1 calc R U P C 2
H72F H 0.732600 0.475496 0.437195 0.144 Uiso 0.430(8) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Ti1 O9 90.93(6) . .
O5 Ti1 O1 90.78(6) . .
O9 Ti1 O1 91.36(6) . .
O5 Ti1 O6 79.43(5) . .
O9 Ti1 O6 162.05(6) . .
O1 Ti1 O6 103.76(5) . .
O5 Ti1 O2 164.24(6) . .
O9 Ti1 O2 101.57(6) . .
O1 Ti1 O2 79.46(6) . .
O6 Ti1 O2 90.80(5) . .
O5 Ti1 O10 105.23(6) . .
O9 Ti1 O10 79.28(5) . .
O1 Ti1 O10 161.45(6) . .
O6 Ti1 O10 88.62(5) . .
O2 Ti1 O10 86.70(5) . .
O5 Ti1 Li3 107.59(7) . .
O9 Ti1 Li3 160.25(7) . .
O1 Ti1 Li3 95.09(7) . .
O6 Ti1 Li3 29.32(7) . .
O2 Ti1 Li3 61.55(7) . .
O10 Ti1 Li3 89.03(7) . .
O5 Ti1 Li1 159.60(7) . .
O9 Ti1 Li1 94.83(7) . .
O1 Ti1 Li1 108.59(7) . .
O6 Ti1 Li1 89.50(7) . .
O2 Ti1 Li1 29.72(7) . .
O10 Ti1 Li1 56.99(7) . .
Li3 Ti1 Li1 65.42(8) . .
O5 Ti1 Li4 63.77(10) . 4_565
O9 Ti1 Li4 78.44(7) . 4_565
O1 Ti1 Li4 30.53(9) . 4_565
O6 Ti1 Li4 109.95(7) . 4_565
O2 Ti1 Li4 109.06(9) . 4_565
O10 Ti1 Li4 154.87(7) . 4_565
Li3 Ti1 Li4 115.52(8) . 4_565
Li1 Ti1 Li4 136.59(10) . 4_565
O5 Ti1 Li2 99.20(7) . .
O9 Ti1 Li2 107.92(7) . .
O1 Ti1 Li2 157.99(7) . .
O6 Ti1 Li2 59.53(6) . .
O2 Ti1 Li2 86.18(7) . .
O10 Ti1 Li2 29.13(6) . .
Li3 Ti1 Li2 63.24(8) . .
Li1 Ti1 Li2 60.41(8) . .
Li4 Ti1 Li2 162.33(10) 4_565 .
O13 Ti2 O17 91.66(6) . .
O13 Ti2 O21 87.92(6) . .
O17 Ti2 O21 94.83(6) . .
O13 Ti2 O14 80.58(5) . .
O17 Ti2 O14 161.69(6) . .
O21 Ti2 O14 101.38(6) . .
O13 Ti2 O18 106.22(6) . .
O17 Ti2 O18 79.54(5) . .
O21 Ti2 O18 164.81(6) . .
O14 Ti2 O18 86.70(5) . .
O13 Ti2 O22 161.74(6) . .
O17 Ti2 O22 101.82(6) . .
O21 Ti2 O22 78.80(5) . .
O14 Ti2 O22 89.74(5) . .
O18 Ti2 O22 88.49(5) . .
O13 Ti2 Li4 56.16(10) . .
O17 Ti2 Li4 83.09(8) . .
O21 Ti2 Li4 34.44(10) . .
O14 Ti2 Li4 105.65(7) . .
O18 Ti2 Li4 154.89(9) . .
O22 Ti2 Li4 112.85(10) . .
O13 Ti2 Li3 163.79(7) . .
O17 Ti2 Li3 92.72(7) . .
O21 Ti2 Li3 107.23(7) . .
O14 Ti2 Li3 90.57(7) . .
O18 Ti2 Li3 59.41(7) . .
O22 Ti2 Li3 29.20(7) . .
Li4 Ti2 Li3 139.93(11) . .
O13 Ti2 Li2 100.33(7) . .
O17 Ti2 Li2 109.22(7) . .
O21 Ti2 Li2 154.16(7) . .
O14 Ti2 Li2 56.72(7) . .
O18 Ti2 Li2 30.04(6) . .
O22 Ti2 Li2 86.93(7) . .
Li4 Ti2 Li2 154.62(10) . .
Li3 Ti2 Li2 63.51(8) . .
O13 Ti2 Li1 109.12(7) . .
O17 Ti2 Li1 157.91(7) . .
O21 Ti2 Li1 93.37(7) . .
O14 Ti2 Li1 29.90(7) . .
O18 Ti2 Li1 87.29(7) . .
O22 Ti2 Li1 59.85(7) . .
Li4 Ti2 Li1 114.40(9) . .
Li3 Ti2 Li1 65.24(8) . .
Li2 Ti2 Li1 60.78(8) . .
C1 O1 Ti1 117.16(12) . .
C1 O1 Li4 119.60(19) . 4_565
Ti1 O1 Li4 120.75(16) . 4_565
C2 O2 Li1 123.16(15) . .
C2 O2 Ti1 114.97(12) . .
Li1 O2 Ti1 119.78(12) . .
C7 O3 Li1 128.51(17) . .
C7 O4 C8 116.53(18) . .
C12 O5 Ti1 117.62(12) . .
C13 O6 Li3 122.64(15) . .
C13 O6 Ti1 114.94(11) . .
Li3 O6 Ti1 120.09(12) . .
C18 O7 Li3 129.12(16) . .
C18 O8 C19 115.14(15) . .
C23 O9 Ti1 117.34(12) . .
C24 O10 Li2 122.51(15) . .
C24 O10 Ti1 114.58(11) . .
Li2 O10 Ti1 121.04(11) . .
C29 O11 Li2 128.75(16) . .
C29 O12 C30 115.93(15) . .
C34 O13 Ti2 116.37(12) . .
C35 O14 Li1 122.38(14) . .
C35 O14 Ti2 113.82(11) . .
Li1 O14 Ti2 119.77(11) . .
C40 O15 Li1 129.16(16) . .
C40 O16 C41 115.52(15) . .
C45 O17 Ti2 117.18(11) . .
C46 O18 Li2 124.49(15) . .
C46 O18 Ti2 114.95(12) . .
Li2 O18 Ti2 119.40(11) . .
C51 O19 Li2 130.94(16) . .
C51 O20 C52 115.30(16) . .
C56 O21 Ti2 117.70(12) . .
C56 O21 Li4 129.4(2) . .
Ti2 O21 Li4 112.35(17) . .
C57 O22 Li3 122.48(16) . .
C57 O22 Ti2 115.64(12) . .
Li3 O22 Ti2 120.41(12) . .
C62 O23 Li3 128.56(17) . .
C62 O24 C63B 114.0(5) . .
C62 O24 C63 115.4(4) . .
O15 Li1 O3 102.13(16) . .
O15 Li1 O2 118.67(18) . .
O3 Li1 O2 93.09(15) . .
O15 Li1 O14 92.24(15) . .
O3 Li1 O14 112.59(18) . .
O2 Li1 O14 135.03(18) . .
O15 Li1 Ti1 104.35(13) . .
O3 Li1 Ti1 123.39(15) . .
O2 Li1 Ti1 30.51(7) . .
O14 Li1 Ti1 115.28(13) . .
O15 Li1 Ti2 122.47(15) . .
O3 Li1 Ti2 100.66(13) . .
O2 Li1 Ti2 111.91(13) . .
O14 Li1 Ti2 30.33(7) . .
Ti1 Li1 Ti2 105.50(9) . .
O15 Li1 Li2 97.09(14) . .
O3 Li1 Li2 158.08(16) . .
O2 Li1 Li2 86.78(13) . .
O14 Li1 Li2 55.71(11) . .
Ti1 Li1 Li2 60.32(8) . .
Ti2 Li1 Li2 59.53(8) . .
O19 Li2 O11 105.04(17) . .
O19 Li2 O18 91.55(14) . .
O11 Li2 O18 116.73(18) . .
O19 Li2 O10 113.05(18) . .
O11 Li2 O10 92.97(14) . .
O18 Li2 O10 135.43(18) . .
O19 Li2 Ti2 122.06(13) . .
O11 Li2 Ti2 102.92(13) . .
O18 Li2 Ti2 30.56(7) . .
O10 Li2 Ti2 114.96(13) . .
O19 Li2 Ti1 100.85(13) . .
O11 Li2 Ti1 122.79(14) . .
O18 Li2 Ti1 112.49(13) . .
O10 Li2 Ti1 29.83(7) . .
Ti2 Li2 Ti1 104.82(9) . .
O19 Li2 Li1 157.07(17) . .
O11 Li2 Li1 96.09(13) . .
O18 Li2 Li1 86.70(13) . .
O10 Li2 Li1 56.10(10) . .
Ti2 Li2 Li1 59.69(8) . .
Ti1 Li2 Li1 59.27(8) . .
O7 Li3 O23 104.84(17) . .
O7 Li3 O6 93.98(16) . .
O23 Li3 O6 110.43(18) . .
O7 Li3 O22 117.78(19) . .
O23 Li3 O22 94.33(16) . .
O6 Li3 O22 133.31(18) . .
O7 Li3 Ti1 124.34(14) . .
O23 Li3 Ti1 96.11(13) . .
O6 Li3 Ti1 30.59(7) . .
O22 Li3 Ti1 111.10(13) . .
O7 Li3 Ti2 102.76(14) . .
O23 Li3 Ti2 124.61(14) . .
O6 Li3 Ti2 114.42(14) . .
O22 Li3 Ti2 30.39(7) . .
Ti1 Li3 Ti2 106.29(9) . .
O25 Li4 O21 92.10(16) . .
O25 Li4 O1 89.95(15) . 4_666
O21 Li4 O1 170.4(3) . 4_666
O25 Li4 O26B 168.6(7) . .
O21 Li4 O26B 83.3(4) . .
O1 Li4 O26B 93.0(3) 4_666 .
O25 Li4 O26 170.6(5) . .
O21 Li4 O26 93.3(3) . .
O1 Li4 O26 86.0(2) 4_666 .
O25 Li4 Ti2 99.78(15) . .
O21 Li4 Ti2 33.20(9) . .
O1 Li4 Ti2 155.0(2) 4_666 .
O26B Li4 Ti2 82.0(2) . .
O26 Li4 Ti2 80.82(15) . .
O25 Li4 Ti1 78.28(13) . 4_666
O21 Li4 Ti1 143.2(2) . 4_666
O1 Li4 Ti1 28.72(9) 4_666 4_666
O26 Li4 Ti1 101.62(16) . 4_666
Ti2 Li4 Ti1 176.24(16) . 4_666
O1 C1 C6 124.09(18) . .
O1 C1 C2 114.01(16) . .
C6 C1 C2 121.90(18) . .
O2 C2 C3 126.46(18) . .
O2 C2 C1 114.16(16) . .
C3 C2 C1 119.36(17) . .
C2 C3 C4 118.00(19) . .
C2 C3 C7 121.44(18) . .
C4 C3 C7 120.51(18) . .
C5 C4 C3 121.6(2) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 120.5(2) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C6 C5 118.6(2) . .
C1 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
O3 C7 O4 121.52(19) . .
O3 C7 C3 126.23(18) . .
O4 C7 C3 112.24(18) . .
O4 C8 C9 117.6(2) . .
O4 C8 C11 112.5(2) . .
C9 C8 C11 89.2(2) . .
O4 C8 H8 111.9 . .
C9 C8 H8 111.9 . .
C11 C8 H8 111.9 . .
C8 C9 C10 87.1(2) . .
C8 C9 H9A 114.1 . .
C10 C9 H9A 114.1 . .
C8 C9 H9B 114.1 . .
C10 C9 H9B 114.1 . .
H9A C9 H9B 111.3 . .
C11 C10 C9 88.2(2) . .
C11 C10 H10A 114.0 . .
C9 C10 H10A 114.0 . .
C11 C10 H10B 114.0 . .
C9 C10 H10B 114.0 . .
H10A C10 H10B 111.2 . .
C10 C11 C8 87.3(2) . .
C10 C11 H11A 114.1 . .
C8 C11 H11A 114.1 . .
C10 C11 H11B 114.1 . .
C8 C11 H11B 114.1 . .
H11A C11 H11B 111.3 . .
O5 C12 C17 124.52(18) . .
O5 C12 C13 114.22(16) . .
C17 C12 C13 121.26(17) . .
O6 C13 C14 126.66(17) . .
O6 C13 C12 113.77(16) . .
C14 C13 C12 119.57(17) . .
C13 C14 C15 118.25(17) . .
C13 C14 C18 120.97(17) . .
C15 C14 C18 120.62(17) . .
C24 C25 C26 118.41(18) . .
C24 C25 C29 121.13(17) . .
C26 C25 C29 120.46(17) . .
C15 C16 C17 120.50(19) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C26 C27 C28 120.37(18) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
O7 C18 O8 121.57(17) . .
O7 C18 C14 125.16(17) . .
O8 C18 C14 113.24(16) . .
O8 C19 C20 115.92(18) . .
O8 C19 C22 114.00(17) . .
C20 C19 C22 89.54(16) . .
O8 C19 H19 111.9 . .
C20 C19 H19 111.9 . .
C22 C19 H19 111.9 . .
C19 C20 C21 87.87(17) . .
C19 C20 H20A 114.0 . .
C21 C20 H20A 114.0 . .
C19 C20 H20B 114.0 . .
C21 C20 H20B 114.0 . .
H20A C20 H20B 111.2 . .
C22 C21 C20 88.72(17) . .
C22 C21 H21A 113.9 . .
C20 C21 H21A 113.9 . .
C22 C21 H21B 113.9 . .
C20 C21 H21B 113.9 . .
H21A C21 H21B 111.1 . .
C19 C22 C21 88.10(17) . .
C19 C22 H22A 114.0 . .
C21 C22 H22A 114.0 . .
C19 C22 H22B 114.0 . .
C21 C22 H22B 114.0 . .
H22A C22 H22B 111.2 . .
O9 C23 C28 124.20(18) . .
O9 C23 C24 114.16(16) . .
C28 C23 C24 121.63(18) . .
O10 C24 C25 126.56(17) . .
O10 C24 C23 114.24(16) . .
C25 C24 C23 119.20(17) . .
C16 C15 C14 121.38(18) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C27 C26 C25 121.50(19) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C12 C17 C16 118.97(19) . .
C12 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C23 C28 C27 118.84(19) . .
C23 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
O11 C29 O12 121.33(18) . .
O11 C29 C25 125.86(17) . .
O12 C29 C25 112.80(16) . .
O12 C30 C33 112.68(18) . .
O12 C30 C31 116.8(2) . .
C33 C30 C31 90.18(18) . .
O12 C30 H30 111.8 . .
C33 C30 H30 111.8 . .
C31 C30 H30 111.8 . .
C30 C31 C32 87.17(19) . .
C30 C31 H31A 114.1 . .
C32 C31 H31A 114.1 . .
C30 C31 H31B 114.1 . .
C32 C31 H31B 114.1 . .
H31A C31 H31B 111.3 . .
C33 C32 C31 88.56(19) . .
C33 C32 H32A 113.9 . .
C31 C32 H32A 113.9 . .
C33 C32 H32B 113.9 . .
C31 C32 H32B 113.9 . .
H32A C32 H32B 111.1 . .
C30 C33 C32 87.36(18) . .
C30 C33 H33A 114.1 . .
C32 C33 H33A 114.1 . .
C30 C33 H33B 114.1 . .
C32 C33 H33B 114.1 . .
H33A C33 H33B 111.3 . .
O13 C34 C39 124.20(18) . .
O13 C34 C35 114.40(16) . .
C39 C34 C35 121.40(17) . .
O14 C35 C36 126.02(17) . .
O14 C35 C34 114.52(16) . .
C36 C35 C34 119.46(17) . .
C35 C36 C37 118.58(18) . .
C35 C36 C40 120.97(17) . .
C37 C36 C40 120.42(17) . .
C38 C37 C36 121.04(18) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C39 120.54(19) . .
C37 C38 H38 119.7 . .
C39 C38 H38 119.7 . .
C34 C39 C38 118.96(19) . .
C34 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
O15 C40 O16 121.99(18) . .
O15 C40 C36 125.58(17) . .
O16 C40 C36 112.43(16) . .
O16 C41 C42 117.33(18) . .
O16 C41 C44 113.70(17) . .
C42 C41 C44 89.93(16) . .
O16 C41 H41 111.4 . .
C42 C41 H41 111.4 . .
C44 C41 H41 111.4 . .
C41 C42 C43 86.70(16) . .
C41 C42 H42A 114.2 . .
C43 C42 H42A 114.2 . .
C41 C42 H42B 114.2 . .
C43 C42 H42B 114.2 . .
H42A C42 H42B 111.4 . .
C44 C43 C42 88.20(16) . .
C44 C43 H43A 114.0 . .
C42 C43 H43A 114.0 . .
C44 C43 H43B 114.0 . .
C42 C43 H43B 114.0 . .
H43A C43 H43B 111.2 . .
C41 C44 C43 87.09(16) . .
C41 C44 H44A 114.1 . .
C43 C44 H44A 114.1 . .
C41 C44 H44B 114.1 . .
C43 C44 H44B 114.1 . .
H44A C44 H44B 111.3 . .
O17 C45 C50 124.67(18) . .
O17 C45 C46 114.07(16) . .
C50 C45 C46 121.26(19) . .
O18 C46 C47 126.13(17) . .
O18 C46 C45 114.16(17) . .
C47 C46 C45 119.71(17) . .
C46 C47 C48 118.27(18) . .
C46 C47 C51 120.98(17) . .
C48 C47 C51 120.75(18) . .
C49 C48 C47 120.93(19) . .
C49 C48 H48 119.5 . .
C47 C48 H48 119.5 . .
C48 C49 C50 120.90(18) . .
C48 C49 H49 119.6 . .
C50 C49 H49 119.6 . .
C45 C50 C49 118.91(19) . .
C45 C50 H50 120.5 . .
C49 C50 H50 120.5 . .
O19 C51 O20 121.41(18) . .
O19 C51 C47 125.13(17) . .
O20 C51 C47 113.45(17) . .
O20 C52 C55 112.84(19) . .
O20 C52 C53 117.6(2) . .
C55 C52 C53 89.92(18) . .
O20 C52 H52 111.6 . .
C55 C52 H52 111.6 . .
C53 C52 H52 111.6 . .
C52 C53 C54 87.49(18) . .
C52 C53 H53A 114.1 . .
C54 C53 H53A 114.1 . .
C52 C53 H53B 114.1 . .
C54 C53 H53B 114.1 . .
H53A C53 H53B 111.3 . .
C55 C54 C53 88.22(18) . .
C55 C54 H54A 113.9 . .
C53 C54 H54A 113.9 . .
C55 C54 H54B 113.9 . .
C53 C54 H54B 113.9 . .
H54A C54 H54B 111.2 . .
C52 C55 C54 87.60(18) . .
C52 C55 H55A 114.1 . .
C54 C55 H55A 114.1 . .
C52 C55 H55B 114.1 . .
C54 C55 H55B 114.1 . .
H55A C55 H55B 111.2 . .
O21 C56 C61 124.15(19) . .
O21 C56 C57 114.03(17) . .
C61 C56 C57 121.82(19) . .
O22 C57 C58 126.77(18) . .
O22 C57 C56 113.81(17) . .
C58 C57 C56 119.41(17) . .
C57 C58 C59 118.11(19) . .
C57 C58 C62 121.37(18) . .
C59 C58 C62 120.45(18) . .
C60 C59 C58 121.3(2) . .
C60 C59 H59 119.4 . .
C58 C59 H59 119.4 . .
C59 C60 C61 120.53(19) . .
C59 C60 H60 119.7 . .
C61 C60 H60 119.7 . .
C56 C61 C60 118.7(2) . .
C56 C61 H61 120.6 . .
C60 C61 H61 120.6 . .
O23 C62 O24 120.95(19) . .
O23 C62 C58 125.60(19) . .
O24 C62 C58 113.43(18) . .
O24 C63 C64 113.0(5) . .
O24 C63 C66 113.9(6) . .
C64 C63 C66 89.3(5) . .
O24 C63 H63 112.9 . .
C64 C63 H63 112.9 . .
C66 C63 H63 112.9 . .
C63 C64 C65 87.1(5) . .
C63 C64 H64A 114.1 . .
C65 C64 H64A 114.1 . .
C63 C64 H64B 114.1 . .
C65 C64 H64B 114.1 . .
H64A C64 H64B 111.3 . .
C66 C65 C64 88.5(4) . .
C66 C65 H65A 113.9 . .
C64 C65 H65A 113.9 . .
C66 C65 H65B 113.9 . .
C64 C65 H65B 113.9 . .
H65A C65 H65B 111.1 . .
C63 C66 C65 86.9(5) . .
C63 C66 H66A 114.2 . .
C65 C66 H66A 114.2 . .
C63 C66 H66B 114.2 . .
C65 C66 H66B 114.2 . .
H66A C66 H66B 111.3 . .
O24 C63B C66B 114.4(8) . .
O24 C63B C64B 123.4(8) . .
C66B C63B C64B 88.4(7) . .
O24 C63B H63B 109.6 . .
C66B C63B H63B 109.6 . .
C64B C63B H63B 109.6 . .
C63B C64B C65B 87.2(6) . .
C63B C64B H64C 114.1 . .
C65B C64B H64C 114.1 . .
C63B C64B H64D 114.1 . .
C65B C64B H64D 114.1 . .
H64C C64B H64D 111.3 . .
C66B C65B C64B 87.8(5) . .
C66B C65B H65C 114.0 . .
C64B C65B H65C 114.0 . .
C66B C65B H65D 114.0 . .
C64B C65B H65D 114.0 . .
H65C C65B H65D 111.2 . .
C63B C66B C65B 88.6(6) . .
C63B C66B H66C 113.9 . .
C65B C66B H66C 113.9 . .
C63B C66B H66D 113.9 . .
C65B C66B H66D 113.9 . .
H66C C66B H66D 111.1 . .
C67 O25 Li4 136.97(18) . .
C67 O25 H25O 103(2) . .
Li4 O25 H25O 114(2) . .
O25 C67 H67A 109.5 . .
O25 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
O25 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C68 O26 Li4 122.5(7) . .
C68 O26 H26O 111(3) . .
Li4 O26 H26O 113(3) . .
C68 O26B Li4 133.8(8) . .
C68 O26B H26P 115(6) . .
Li4 O26B H26P 105(6) . .
O26 C68 H68A 109.5 . .
O26 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
O26 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O26B C68 H68D 109.5 . .
O26B C68 H68E 109.5 . .
H68D C68 H68E 109.5 . .
O26B C68 H68F 109.5 . .
H68D C68 H68F 109.5 . .
H68E C68 H68F 109.5 . .
C71 O27 C70 112.1(7) . .
C70 C69 H69A 109.5 . .
C70 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C70 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C69 C70 O27 109.3(6) . .
C69 C70 H70A 109.8 . .
O27 C70 H70A 109.8 . .
C69 C70 H70B 109.8 . .
O27 C70 H70B 109.8 . .
H70A C70 H70B 108.3 . .
O27 C71 C72 107.2(7) . .
O27 C71 H71A 110.3 . .
C72 C71 H71A 110.3 . .
O27 C71 H71B 110.3 . .
C72 C71 H71B 110.3 . .
H71A C71 H71B 108.5 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71B O27B C70B 126.0(11) . .
C70B C69B H69D 109.5 . .
C70B C69B H69E 109.5 . .
H69D C69B H69E 109.5 . .
C70B C69B H69F 109.5 . .
H69D C69B H69F 109.5 . .
H69E C69B H69F 109.5 . .
C69B C70B O27B 123.1(10) . .
C69B C70B H70C 106.6 . .
O27B C70B H70C 106.6 . .
C69B C70B H70D 106.6 . .
O27B C70B H70D 106.6 . .
H70C C70B H70D 106.5 . .
O27B C71B C72B 119.4(10) . .
O27B C71B H71C 107.5 . .
C72B C71B H71C 107.5 . .
O27B C71B H71D 107.5 . .
C72B C71B H71D 107.5 . .
H71C C71B H71D 107.0 . .
C71B C72B H72D 109.5 . .
C71B C72B H72E 109.5 . .
H72D C72B H72E 109.5 . .
C71B C72B H72F 109.5 . .
H72D C72B H72F 109.5 . .
H72E C72B H72F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O5 1.9138(14) .
Ti1 O9 1.9284(13) .
Ti1 O1 1.9295(14) .
Ti1 O6 2.0016(13) .
Ti1 O2 2.0044(13) .
Ti1 O10 2.0111(13) .
Ti1 Li3 3.403(3) .
Ti1 Li1 3.427(3) .
Ti1 Li4 3.451(4) 4_565
Ti1 Li2 3.464(3) .
Ti2 O13 1.9143(14) .
Ti2 O17 1.9263(13) .
Ti2 O21 1.9359(14) .
Ti2 O14 1.9947(13) .
Ti2 O18 1.9983(13) .
Ti2 O22 2.0047(13) .
Ti2 Li4 3.270(4) .
Ti2 Li3 3.418(3) .
Ti2 Li2 3.424(3) .
Ti2 Li1 3.429(3) .
O1 C1 1.362(2) .
O1 Li4 2.040(4) 4_565
O2 C2 1.348(2) .
O2 Li1 1.957(4) .
O3 C7 1.217(3) .
O3 Li1 1.926(4) .
O4 C7 1.342(2) .
O4 C8 1.431(3) .
O5 C12 1.348(2) .
O6 C13 1.345(2) .
O6 Li3 1.926(4) .
O7 C18 1.217(2) .
O7 Li3 1.903(4) .
O8 C18 1.343(2) .
O8 C19 1.447(2) .
O9 C23 1.347(2) .
O10 C24 1.344(2) .
O10 Li2 1.968(3) .
O11 C29 1.223(2) .
O11 Li2 1.912(3) .
O12 C29 1.342(2) .
O12 C30 1.438(3) .
O13 C34 1.353(2) .
O14 C35 1.346(2) .
O14 Li1 1.970(4) .
O15 C40 1.217(2) .
O15 Li1 1.916(3) .
O16 C40 1.338(2) .
O16 C41 1.441(2) .
O17 C45 1.350(2) .
O18 C46 1.341(2) .
O18 Li2 1.967(3) .
O19 C51 1.221(2) .
O19 Li2 1.907(4) .
O20 C51 1.335(2) .
O20 C52 1.446(3) .
O21 C56 1.352(2) .
O21 Li4 2.000(4) .
O22 C57 1.346(2) .
O22 Li3 1.934(4) .
O23 C62 1.214(2) .
O23 Li3 1.903(4) .
O24 C62 1.332(3) .
O24 C63B 1.452(10) .
O24 C63 1.466(7) .
Li1 Li2 3.467(5) .
Li4 O25 1.977(4) .
Li4 O26B 2.052(13) .
Li4 O26 2.099(8) .
C1 C6 1.375(3) .
C1 C2 1.409(3) .
C2 C3 1.400(3) .
C3 C4 1.415(3) .
C3 C7 1.466(3) .
C4 C5 1.371(3) .
C4 H4 0.9500 .
C5 C6 1.401(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C8 C9 1.523(4) .
C8 C11 1.536(3) .
C8 H8 1.0000 .
C9 C10 1.551(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.535(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.384(3) .
C12 C13 1.407(3) .
C13 C14 1.402(3) .
C14 C15 1.414(3) .
C14 C18 1.472(3) .
C25 C24 1.399(3) .
C25 C26 1.413(3) .
C25 C29 1.466(3) .
C16 C15 1.371(3) .
C16 C17 1.400(3) .
C16 H16 0.9500 .
C27 C26 1.372(3) .
C27 C28 1.399(3) .
C27 H27 0.9500 .
C19 C20 1.532(3) .
C19 C22 1.532(3) .
C19 H19 1.0000 .
C20 C21 1.546(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.540(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C28 1.381(3) .
C23 C24 1.410(3) .
C15 H15 0.9500 .
C26 H26 0.9500 .
C17 H17 0.9500 .
C28 H28 0.9500 .
C30 C33 1.521(3) .
C30 C31 1.525(3) .
C30 H30 1.0000 .
C31 C32 1.546(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.544(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C39 1.378(3) .
C34 C35 1.411(3) .
C35 C36 1.401(3) .
C36 C37 1.411(3) .
C36 C40 1.472(3) .
C37 C38 1.378(3) .
C37 H37 0.9500 .
C38 C39 1.403(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C41 C42 1.524(3) .
C41 C44 1.524(3) .
C41 H41 1.0000 .
C42 C43 1.553(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.542(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C50 1.379(3) .
C45 C46 1.412(3) .
C46 C47 1.401(3) .
C47 C48 1.416(3) .
C47 C51 1.470(3) .
C48 C49 1.377(3) .
C48 H48 0.9500 .
C49 C50 1.398(3) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C52 C55 1.526(3) .
C52 C53 1.528(3) .
C52 H52 1.0000 .
C53 C54 1.551(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.550(4) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C61 1.373(3) .
C56 C57 1.408(3) .
C57 C58 1.397(3) .
C58 C59 1.415(3) .
C58 C62 1.471(3) .
C59 C60 1.374(3) .
C59 H59 0.9500 .
C60 C61 1.398(3) .
C60 H60 0.9500 .
C61 H61 0.9500 .
C63 C64 1.531(8) .
C63 C66 1.538(9) .
C63 H63 1.0000 .
C64 C65 1.546(8) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.546(8) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C63B C66B 1.509(11) .
C63B C64B 1.528(11) .
C63B H63B 1.0000 .
C64B C65B 1.537(9) .
C64B H64C 0.9900 .
C64B H64D 0.9900 .
C65B C66B 1.516(10) .
C65B H65C 0.9900 .
C65B H65D 0.9900 .
C66B H66C 0.9900 .
C66B H66D 0.9900 .
O25 C67 1.409(3) .
O25 H25O 0.885(15) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
O26 C68 1.410(6) .
O26 H26O 0.853(17) .
O26B C68 1.296(7) .
O26B H26P 0.873(18) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C68 H68D 0.9800 .
C68 H68E 0.9800 .
C68 H68F 0.9800 .
O27 C71 1.390(10) .
O27 C70 1.536(13) .
C69 C70 1.339(12) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.637(16) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
O27B C71B 1.311(12) .
O27B C70B 1.367(12) .
C69B C70B 1.322(18) .
C69B H69D 0.9800 .
C69B H69E 0.9800 .
C69B H69F 0.9800 .
C70B H70C 0.9900 .
C70B H70D 0.9900 .
C71B C72B 1.448(16) .
C71B H71C 0.9900 .
C71B H71D 0.9900 .
C72B H72D 0.9800 .
C72B H72E 0.9800 .
C72B H72F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O25 H25O O9 0.885(15) 1.820(15) 2.664(2) 159(3) 4_666
O26 H26O O17 0.853(17) 1.911(17) 2.708(4) 155(4) .
O26B H26P O17 0.873(18) 1.986(18) 2.832(10) 163(7) .
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
Ti1 O1 C1 C6 177.33(15) .
Li4 O1 C1 C6 15.1(3) 4_565
Ti1 O1 C1 C2 -2.5(2) .
Li4 O1 C1 C2 -164.68(16) 4_565
Li1 O2 C2 C3 -10.6(3) .
Ti1 O2 C2 C3 -174.06(15) .
Li1 O2 C2 C1 167.93(16) .
Ti1 O2 C2 C1 4.46(19) .
O1 C1 C2 O2 -1.4(2) .
C6 C1 C2 O2 178.79(17) .
O1 C1 C2 C3 177.22(16) .
C6 C1 C2 C3 -2.6(3) .
O2 C2 C3 C4 -179.13(18) .
C1 C2 C3 C4 2.4(3) .
O2 C2 C3 C7 3.6(3) .
C1 C2 C3 C7 -174.80(17) .
C2 C3 C4 C5 -0.8(3) .
C7 C3 C4 C5 176.4(2) .
C3 C4 C5 C6 -0.8(4) .
O1 C1 C6 C5 -178.80(18) .
C2 C1 C6 C5 1.0(3) .
C4 C5 C6 C1 0.7(3) .
Li1 O3 C7 O4 -173.51(18) .
Li1 O3 C7 C3 5.3(3) .
C8 O4 C7 O3 -1.4(3) .
C8 O4 C7 C3 179.62(18) .
C2 C3 C7 O3 -0.5(3) .
C4 C3 C7 O3 -177.6(2) .
C2 C3 C7 O4 178.43(17) .
C4 C3 C7 O4 1.3(3) .
C7 O4 C8 C9 85.5(3) .
C7 O4 C8 C11 -173.0(2) .
O4 C8 C9 C10 136.5(3) .
C11 C8 C9 C10 21.4(3) .
C8 C9 C10 C11 -21.4(3) .
C9 C10 C11 C8 21.2(3) .
O4 C8 C11 C10 -141.3(3) .
C9 C8 C11 C10 -21.6(3) .
Ti1 O5 C12 C17 -178.50(17) .
Ti1 O5 C12 C13 0.9(2) .
Li3 O6 C13 C14 -15.1(3) .
Ti1 O6 C13 C14 -177.75(15) .
Li3 O6 C13 C12 163.92(18) .
Ti1 O6 C13 C12 1.3(2) .
O5 C12 C13 O6 -1.4(2) .
C17 C12 C13 O6 178.01(18) .
O5 C12 C13 C14 177.69(17) .
C17 C12 C13 C14 -2.9(3) .
O6 C13 C14 C15 -177.73(18) .
C12 C13 C14 C15 3.3(3) .
O6 C13 C14 C18 6.8(3) .
C12 C13 C14 C18 -172.19(17) .
Li3 O7 C18 O8 178.61(19) .
Li3 O7 C18 C14 -3.7(3) .
C19 O8 C18 O7 5.3(3) .
C19 O8 C18 C14 -172.62(16) .
C13 C14 C18 O7 3.6(3) .
C15 C14 C18 O7 -171.74(19) .
C13 C14 C18 O8 -178.54(16) .
C15 C14 C18 O8 6.1(3) .
C18 O8 C19 C20 83.6(2) .
C18 O8 C19 C22 -174.47(17) .
O8 C19 C20 C21 134.71(19) .
C22 C19 C20 C21 18.07(19) .
C19 C20 C21 C22 -17.98(19) .
O8 C19 C22 C21 -136.51(19) .
C20 C19 C22 C21 -18.15(19) .
C20 C21 C22 C19 17.97(19) .
Ti1 O9 C23 C28 173.60(15) .
Ti1 O9 C23 C24 -6.1(2) .
Li2 O10 C24 C25 -12.9(3) .
Ti1 O10 C24 C25 -177.44(15) .
Li2 O10 C24 C23 167.43(17) .
Ti1 O10 C24 C23 2.86(19) .
C26 C25 C24 O10 178.74(17) .
C29 C25 C24 O10 -1.3(3) .
C26 C25 C24 C23 -1.6(3) .
C29 C25 C24 C23 178.42(17) .
O9 C23 C24 O10 1.9(2) .
C28 C23 C24 O10 -177.80(17) .
O9 C23 C24 C25 -177.84(16) .
C28 C23 C24 C25 2.5(3) .
C17 C16 C15 C14 -0.5(3) .
C13 C14 C15 C16 -1.6(3) .
C18 C14 C15 C16 173.8(2) .
C28 C27 C26 C25 1.8(3) .
C24 C25 C26 C27 -0.5(3) .
C29 C25 C26 C27 179.49(19) .
O5 C12 C17 C16 -179.9(2) .
C13 C12 C17 C16 0.7(3) .
C15 C16 C17 C12 1.0(3) .
O9 C23 C28 C27 179.12(18) .
C24 C23 C28 C27 -1.2(3) .
C26 C27 C28 C23 -0.9(3) .
Li2 O11 C29 O12 175.31(18) .
Li2 O11 C29 C25 -3.8(3) .
C30 O12 C29 O11 0.6(3) .
C30 O12 C29 C25 179.84(17) .
C24 C25 C29 O11 10.8(3) .
C26 C25 C29 O11 -169.21(19) .
C24 C25 C29 O12 -168.38(17) .
C26 C25 C29 O12 11.6(3) .
C29 O12 C30 C33 -179.32(19) .
C29 O12 C30 C31 78.3(2) .
O12 C30 C31 C32 135.3(2) .
C33 C30 C31 C32 19.6(2) .
C30 C31 C32 C33 -19.3(2) .
O12 C30 C33 C32 -138.9(2) .
C31 C30 C33 C32 -19.6(2) .
C31 C32 C33 C30 19.3(2) .
Ti2 O13 C34 C39 174.84(16) .
Ti2 O13 C34 C35 -4.6(2) .
Li1 O14 C35 C36 -18.4(3) .
Ti2 O14 C35 C36 -175.70(15) .
Li1 O14 C35 C34 160.92(17) .
Ti2 O14 C35 C34 3.6(2) .
O13 C34 C35 O14 0.5(2) .
C39 C34 C35 O14 -178.97(18) .
O13 C34 C35 C36 179.81(17) .
C39 C34 C35 C36 0.4(3) .
O14 C35 C36 C37 179.24(18) .
C34 C35 C36 C37 0.0(3) .
O14 C35 C36 C40 1.0(3) .
C34 C35 C36 C40 -178.27(17) .
C35 C36 C37 C38 -0.5(3) .
C40 C36 C37 C38 177.8(2) .
C36 C37 C38 C39 0.6(3) .
O13 C34 C39 C38 -179.6(2) .
C35 C34 C39 C38 -0.2(3) .
C37 C38 C39 C34 -0.3(3) .
Li1 O15 C40 O16 177.33(18) .
Li1 O15 C40 C36 -3.0(3) .
C41 O16 C40 O15 2.4(3) .
C41 O16 C40 C36 -177.36(16) .
C35 C36 C40 O15 11.2(3) .
C37 C36 C40 O15 -167.01(19) .
C35 C36 C40 O16 -169.12(17) .
C37 C36 C40 O16 12.7(3) .
C40 O16 C41 C42 80.3(2) .
C40 O16 C41 C44 -176.71(17) .
O16 C41 C42 C43 138.21(19) .
C44 C41 C42 C43 21.35(19) .
C41 C42 C43 C44 -21.10(18) .
O16 C41 C44 C43 -141.56(19) .
C42 C41 C44 C43 -21.51(19) .
C42 C43 C44 C41 21.09(18) .
Ti2 O17 C45 C50 179.10(16) .
Ti2 O17 C45 C46 -1.9(2) .
Li2 O18 C46 C47 -9.4(3) .
Ti2 O18 C46 C47 -176.87(15) .
Li2 O18 C46 C45 170.40(17) .
Ti2 O18 C46 C45 2.9(2) .
O17 C45 C46 O18 -0.7(2) .
C50 C45 C46 O18 178.32(17) .
O17 C45 C46 C47 179.05(16) .
C50 C45 C46 C47 -1.9(3) .
O18 C46 C47 C48 -178.42(18) .
C45 C46 C47 C48 1.8(3) .
O18 C46 C47 C51 1.9(3) .
C45 C46 C47 C51 -177.85(17) .
C46 C47 C48 C49 -0.8(3) .
C51 C47 C48 C49 178.86(19) .
C47 C48 C49 C50 -0.2(3) .
O17 C45 C50 C49 179.83(18) .
C46 C45 C50 C49 0.9(3) .
C48 C49 C50 C45 0.2(3) .
Li2 O19 C51 O20 -178.11(18) .
Li2 O19 C51 C47 0.8(3) .
C52 O20 C51 O19 -0.5(3) .
C52 O20 C51 C47 -179.50(17) .
C46 C47 C51 O19 2.9(3) .
C48 C47 C51 O19 -176.72(19) .
C46 C47 C51 O20 -178.07(17) .
C48 C47 C51 O20 2.3(3) .
C51 O20 C52 C55 179.98(19) .
C51 O20 C52 C53 77.3(2) .
O20 C52 C53 C54 135.6(2) .
C55 C52 C53 C54 19.7(2) .
C52 C53 C54 C55 -19.3(2) .
O20 C52 C55 C54 -139.9(2) .
C53 C52 C55 C54 -19.7(2) .
C53 C54 C55 C52 19.4(2) .
Ti2 O21 C56 C61 -177.55(16) .
Li4 O21 C56 C61 11.6(3) .
Ti2 O21 C56 C57 1.8(2) .
Li4 O21 C56 C57 -168.99(18) .
Li3 O22 C57 C58 -11.0(3) .
Ti2 O22 C57 C58 -177.17(15) .
Li3 O22 C57 C56 167.41(17) .
Ti2 O22 C57 C56 1.2(2) .
O21 C56 C57 O22 -1.9(2) .
C61 C56 C57 O22 177.47(18) .
O21 C56 C57 C58 176.57(16) .
C61 C56 C57 C58 -4.0(3) .
O22 C57 C58 C59 -177.83(18) .
C56 C57 C58 C59 3.9(3) .
O22 C57 C58 C62 5.4(3) .
C56 C57 C58 C62 -172.93(18) .
C57 C58 C59 C60 -1.2(3) .
C62 C58 C59 C60 175.6(2) .
C58 C59 C60 C61 -1.5(3) .
O21 C56 C61 C60 -179.38(19) .
C57 C56 C61 C60 1.3(3) .
C59 C60 C61 C56 1.5(3) .
Li3 O23 C62 O24 -175.08(19) .
Li3 O23 C62 C58 3.3(3) .
C63B O24 C62 O23 11.6(6) .
C63 O24 C62 O23 -6.9(4) .
C63B O24 C62 C58 -167.0(5) .
C63 O24 C62 C58 174.5(3) .
C57 C58 C62 O23 -0.9(3) .
C59 C58 C62 O23 -177.66(19) .
C57 C58 C62 O24 177.59(18) .
C59 C58 C62 O24 0.8(3) .
C62 O24 C63 C64 89.6(7) .
C62 O24 C63 C66 -170.3(4) .
O24 C63 C64 C65 137.3(6) .
C66 C63 C64 C65 21.5(5) .
C63 C64 C65 C66 -21.4(5) .
O24 C63 C66 C65 -136.5(5) .
C64 C63 C66 C65 -21.5(5) .
C64 C65 C66 C63 21.3(5) .
C62 O24 C63B C66B 159.3(6) .
C62 O24 C63B C64B 54.1(10) .
O24 C63B C64B C65B 139.5(9) .
C66B C63B C64B C65B 21.1(6) .
C63B C64B C65B C66B -21.0(7) .
O24 C63B C66B C65B -147.7(8) .
C64B C63B C66B C65B -21.4(7) .
C64B C65B C66B C63B 21.3(7) .
C71 O27 C70 C69 -176.2(7) .
C70 O27 C71 C72 176.5(7) .
C71B O27B C70B C69B -152.8(17) .
C70B O27B C71B C72B -176.1(13) .
