#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/00/4330067.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_4330067
loop_
_publ_author_name
'María Gómez-Pantoja'
'Pilar Gómez-Sal'
'Alberto Hernán-Gómez'
'Avelino Martín'
'Miguel Mena'
'Cristina Santamaría'
_publ_section_title
;
 Co-complexation of Lithium Gallates on the Titanium Molecular Oxide
 {[Ti(η5-C5Me5)(μ-O)}3(μ3-CH)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8964
_journal_page_last               8972
_journal_paper_doi               10.1021/ic301057u
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C62H92Li1O6Ti6,C38H36N1Ga2, 2(C6H6)'
_chemical_formula_sum            'C112 H140 Ga2 Li N O6 Ti6'
_chemical_formula_weight         2030.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 94.04(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.272(3)
_cell_length_b                   14.0450(13)
_cell_length_c                   28.726(6)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     10573(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.1639
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            142218
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.4
_diffrn_reflns_theta_max         25.4
_diffrn_reflns_theta_min         3
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       prism
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.87
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         19329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0710P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                9515
_reflns_number_total             19329
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic301057u_si_001_4.cif
_cod_data_source_block           5
_cod_original_formula_sum        'C112 H140 Ga2 Li1 N1 O6 Ti6'
_cod_database_code               4330067
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
C1 C -0.07060(19) 0.3230(4) 0.07045(17) 0.0309(13) Uani 1 1 d .
C2 C 0.4434(2) 0.6894(4) 0.9226(2) 0.0386(15) Uani 1 1 d .
C3 C 0.2026(2) 0.9277(4) 0.09711(17) 0.0467(15) Uani 1 1 d .
H3A H 0.1738 0.885 0.1017 0.07 Uiso 1 1 calc R
H3B H 0.2345 0.8913 0.0999 0.07 Uiso 1 1 calc R
H3C H 0.1982 0.9564 0.066 0.07 Uiso 1 1 calc R
C4 C 0.15945(19) 1.0669(4) 0.12172(19) 0.0467(15) Uani 1 1 d .
H4A H 0.1635 1.0994 0.092 0.07 Uiso 1 1 calc R
H4B H 0.157 1.1142 0.1465 0.07 Uiso 1 1 calc R
H4C H 0.1283 1.0283 0.1191 0.07 Uiso 1 1 calc R
C11 C -0.1453(2) 0.4833(4) 0.11661(19) 0.0456(15) Uani 1 1 d .
C12 C -0.1355(3) 0.5710(5) 0.09545(19) 0.0592(19) Uani 1 1 d .
C13 C -0.0893(3) 0.6063(4) 0.1168(2) 0.0605(19) Uani 1 1 d .
C14 C -0.0713(2) 0.5410(4) 0.15063(18) 0.0436(14) Uani 1 1 d .
C15 C -0.1051(2) 0.4648(4) 0.15026(16) 0.0337(13) Uani 1 1 d .
C16 C -0.1923(2) 0.4244(6) 0.1096(2) 0.100(3) Uani 1 1 d .
H16A H -0.2189 0.451 0.128 0.151 Uiso 1 1 calc R
H16B H -0.1847 0.359 0.1198 0.151 Uiso 1 1 calc R
H16C H -0.2041 0.4245 0.0765 0.151 Uiso 1 1 calc R
C17 C -0.1707(3) 0.6206(7) 0.0592(3) 0.149(5) Uani 1 1 d .
H17A H -0.1915 0.5731 0.0416 0.223 Uiso 1 1 calc R
H17B H -0.1504 0.6563 0.0378 0.223 Uiso 1 1 calc R
H17C H -0.193 0.6645 0.0748 0.223 Uiso 1 1 calc R
C18 C -0.0637(4) 0.6998(4) 0.1062(3) 0.137(4) Uani 1 1 d .
H18A H -0.0573 0.7363 0.1351 0.206 Uiso 1 1 calc R
H18B H -0.086 0.7365 0.084 0.206 Uiso 1 1 calc R
H18C H -0.0312 0.6871 0.0925 0.206 Uiso 1 1 calc R
C19 C -0.0244(2) 0.5527(6) 0.1835(2) 0.094(3) Uani 1 1 d .
H19A H 0.0031 0.5811 0.1667 0.141 Uiso 1 1 calc R
H19B H -0.0134 0.4902 0.1957 0.141 Uiso 1 1 calc R
H19C H -0.0322 0.5943 0.2094 0.141 Uiso 1 1 calc R
C20 C -0.1040(3) 0.3815(4) 0.18271(19) 0.072(2) Uani 1 1 d .
H20A H -0.1306 0.3892 0.2047 0.107 Uiso 1 1 calc R
H20B H -0.0706 0.3778 0.2 0.107 Uiso 1 1 calc R
H20C H -0.1103 0.3229 0.1647 0.107 Uiso 1 1 calc R
C21 C 0.0279(2) 0.2266(4) 0.13051(18) 0.0430(14) Uani 1 1 d .
C22 C 0.0662(2) 0.2953(4) 0.12858(18) 0.0432(15) Uani 1 1 d .
C23 C 0.09006(19) 0.2831(4) 0.0866(2) 0.0396(14) Uani 1 1 d .
C24 C 0.0665(2) 0.2059(4) 0.06269(17) 0.0386(14) Uani 1 1 d .
C25 C 0.0281(2) 0.1709(4) 0.08971(19) 0.0431(14) Uani 1 1 d .
C26 C -0.0043(3) 0.2081(5) 0.1710(2) 0.086(2) Uani 1 1 d .
H26A H 0.0115 0.1578 0.1908 0.13 Uiso 1 1 calc R
H26B H -0.0385 0.1879 0.1592 0.13 Uiso 1 1 calc R
H26C H -0.0068 0.2665 0.1893 0.13 Uiso 1 1 calc R
C27 C 0.0819(3) 0.3670(4) 0.1672(2) 0.081(2) Uani 1 1 d .
H27A H 0.0532 0.378 0.1865 0.121 Uiso 1 1 calc R
H27B H 0.0917 0.4272 0.1531 0.121 Uiso 1 1 calc R
H27C H 0.111 0.3417 0.1867 0.121 Uiso 1 1 calc R
C28 C 0.1337(2) 0.3412(4) 0.0711(2) 0.074(2) Uani 1 1 d .
H28A H 0.1218 0.4059 0.0635 0.111 Uiso 1 1 calc R
H28B H 0.1469 0.3119 0.0434 0.111 Uiso 1 1 calc R
H28C H 0.1608 0.3438 0.0963 0.111 Uiso 1 1 calc R
C29 C 0.0813(2) 0.1666(4) 0.01600(19) 0.073(2) Uani 1 1 d .
H29A H 0.0803 0.218 -0.0071 0.109 Uiso 1 1 calc R
H29B H 0.0572 0.1165 0.0054 0.109 Uiso 1 1 calc R
H29C H 0.1158 0.14 0.0197 0.109 Uiso 1 1 calc R
C30 C -0.0028(3) 0.0822(4) 0.0806(3) 0.086(2) Uani 1 1 d .
H30A H 0.0129 0.0295 0.0988 0.129 Uiso 1 1 calc R
H30B H -0.0038 0.0666 0.0473 0.129 Uiso 1 1 calc R
H30C H -0.0376 0.0925 0.0898 0.129 Uiso 1 1 calc R
C31 C -0.1195(2) 0.1966(4) -0.02004(19) 0.0452(15) Uani 1 1 d .
C32 C -0.09532(19) 0.2300(4) -0.05899(18) 0.0384(14) Uani 1 1 d .
C33 C -0.1190(2) 0.3155(4) -0.07375(17) 0.0388(14) Uani 1 1 d .
C34 C -0.15867(19) 0.3329(4) -0.0437(2) 0.0423(14) Uani 1 1 d .
C35 C -0.1585(2) 0.2604(4) -0.01031(19) 0.0466(15) Uani 1 1 d .
C36 C -0.1109(3) 0.1036(4) 0.0054(2) 0.085(2) Uani 1 1 d .
H36A H -0.139 0.0599 -0.0034 0.127 Uiso 1 1 calc R
H36B H -0.1094 0.1149 0.0391 0.127 Uiso 1 1 calc R
H36C H -0.0786 0.0755 -0.003 0.127 Uiso 1 1 calc R
C37 C -0.0526(2) 0.1802(5) -0.0816(2) 0.073(2) Uani 1 1 d .
H37A H -0.0257 0.1632 -0.0577 0.109 Uiso 1 1 calc R
H37B H -0.0386 0.2227 -0.1045 0.109 Uiso 1 1 calc R
H37C H -0.0658 0.1223 -0.0972 0.109 Uiso 1 1 calc R
C38 C -0.1062(2) 0.3797(4) -0.11319(19) 0.0649(19) Uani 1 1 d .
H38A H -0.0832 0.3464 -0.1331 0.097 Uiso 1 1 calc R
H38B H -0.0894 0.4374 -0.1005 0.097 Uiso 1 1 calc R
H38C H -0.1376 0.3972 -0.1316 0.097 Uiso 1 1 calc R
C39 C -0.1953(2) 0.4159(4) -0.0464(2) 0.074(2) Uani 1 1 d .
H39A H -0.2293 0.3939 -0.0393 0.111 Uiso 1 1 calc R
H39B H -0.1969 0.4431 -0.0778 0.111 Uiso 1 1 calc R
H39C H -0.1834 0.4645 -0.0236 0.111 Uiso 1 1 calc R
C40 C -0.1968(2) 0.2430(5) 0.0252(2) 0.082(2) Uani 1 1 d .
H40A H -0.22 0.2974 0.0258 0.124 Uiso 1 1 calc R
H40B H -0.1789 0.2348 0.056 0.124 Uiso 1 1 calc R
H40C H -0.2163 0.1852 0.0168 0.124 Uiso 1 1 calc R
C41 C 0.5191(3) 0.4846(5) 0.8438(2) 0.064(2) Uani 1 1 d .
C42 C 0.5389(3) 0.5745(6) 0.8408(2) 0.068(2) Uani 1 1 d .
C43 C 0.4995(5) 0.6343(5) 0.8276(2) 0.097(3) Uani 1 1 d .
C44 C 0.4563(4) 0.5812(11) 0.8214(3) 0.117(4) Uani 1 1 d .
C45 C 0.4678(3) 0.4897(7) 0.8313(3) 0.081(3) Uani 1 1 d .
C46 C 0.5485(5) 0.3953(7) 0.8556(3) 0.230(8) Uani 1 1 d .
H46A H 0.5299 0.3404 0.842 0.345 Uiso 1 1 calc R
H46B H 0.5529 0.3881 0.8895 0.345 Uiso 1 1 calc R
H46C H 0.5821 0.3992 0.8428 0.345 Uiso 1 1 calc R
C47 C 0.5947(3) 0.5968(11) 0.8493(3) 0.253(9) Uani 1 1 d .
H47A H 0.6038 0.6484 0.8284 0.38 Uiso 1 1 calc R
H47B H 0.6148 0.54 0.8431 0.38 Uiso 1 1 calc R
H47C H 0.6018 0.6167 0.8818 0.38 Uiso 1 1 calc R
C48 C 0.5046(7) 0.7373(6) 0.8145(3) 0.326(12) Uani 1 1 d .
H48A H 0.5071 0.7426 0.7807 0.489 Uiso 1 1 calc R
H48B H 0.5354 0.764 0.8308 0.489 Uiso 1 1 calc R
H48C H 0.4746 0.7726 0.8234 0.489 Uiso 1 1 calc R
C49 C 0.4062(5) 0.6199(14) 0.8027(3) 0.387(15) Uani 1 1 d .
H49A H 0.3929 0.5811 0.7762 0.58 Uiso 1 1 calc R
H49B H 0.4107 0.6857 0.7923 0.58 Uiso 1 1 calc R
H49C H 0.3821 0.6186 0.8272 0.58 Uiso 1 1 calc R
C50 C 0.4314(5) 0.4045(10) 0.8286(3) 0.288(11) Uani 1 1 d .
H50A H 0.3991 0.4232 0.812 0.433 Uiso 1 1 calc R
H50B H 0.4251 0.3835 0.8602 0.433 Uiso 1 1 calc R
H50C H 0.4468 0.3523 0.8118 0.433 Uiso 1 1 calc R
C51 C 0.33043(19) 0.5444(5) 0.9933(2) 0.0572(18) Uani 1 1 d .
C52 C 0.32366(18) 0.5369(4) 0.9445(2) 0.0483(16) Uani 1 1 d .
C53 C 0.3241(3) 0.6294(8) 0.9280(3) 0.104(4) Uani 1 1 d .
C54 C 0.3305(5) 0.6893(8) 0.9649(10) 0.227(15) Uani 1 1 d .
C55 C 0.3330(3) 0.6407(9) 1.0018(4) 0.122(5) Uani 1 1 d .
C56 C 0.3319(3) 0.4624(9) 1.0268(4) 0.216(7) Uani 1 1 d .
H56A H 0.3367 0.4865 1.0588 0.324 Uiso 1 1 calc R
H56B H 0.3603 0.4201 1.0205 0.324 Uiso 1 1 calc R
H56C H 0.2997 0.4271 1.023 0.324 Uiso 1 1 calc R
C57 C 0.3172(3) 0.4440(7) 0.9190(4) 0.169(5) Uani 1 1 d .
H57A H 0.3091 0.4562 0.8857 0.253 Uiso 1 1 calc R
H57B H 0.2893 0.4078 0.9315 0.253 Uiso 1 1 calc R
H57C H 0.3489 0.4073 0.9231 0.253 Uiso 1 1 calc R
C58 C 0.3133(3) 0.6542(14) 0.8770(5) 0.369(15) Uani 1 1 d .
H58A H 0.2821 0.6923 0.8731 0.554 Uiso 1 1 calc R
H58B H 0.309 0.5955 0.8587 0.554 Uiso 1 1 calc R
H58C H 0.342 0.6908 0.8661 0.554 Uiso 1 1 calc R
C59 C 0.3281(4) 0.7955(7) 0.9569(10) 0.441(19) Uani 1 1 d .
H59A H 0.2982 0.8108 0.936 0.662 Uiso 1 1 calc R
H59B H 0.3591 0.8164 0.9428 0.662 Uiso 1 1 calc R
H59C H 0.3255 0.8281 0.9868 0.662 Uiso 1 1 calc R
C60 C 0.3386(3) 0.6833(15) 1.0513(6) 0.410(17) Uani 1 1 d .
H60A H 0.3734 0.6723 1.0649 0.615 Uiso 1 1 calc R
H60B H 0.3141 0.6528 1.0708 0.615 Uiso 1 1 calc R
H60C H 0.3319 0.7519 1.0497 0.615 Uiso 1 1 calc R
C61 C 0.5235(4) 0.8589(5) 0.9558(2) 0.072(2) Uani 1 1 d .
C62 C 0.5649(3) 0.8133(6) 0.9796(4) 0.087(3) Uani 1 1 d .
C63 C 0.5514(3) 0.7991(4) 1.0253(3) 0.070(2) Uani 1 1 d .
C64 C 0.5027(3) 0.8339(4) 1.0293(2) 0.0508(16) Uani 1 1 d .
C65 C 0.4853(2) 0.8705(4) 0.9858(2) 0.0485(16) Uani 1 1 d .
C66 C 0.5213(5) 0.8975(6) 0.9064(3) 0.218(8) Uani 1 1 d .
H66A H 0.5004 0.8553 0.8857 0.326 Uiso 1 1 calc R
H66B H 0.5559 0.9006 0.8958 0.326 Uiso 1 1 calc R
H66C H 0.5064 0.9614 0.9058 0.326 Uiso 1 1 calc R
C67 C 0.6136(3) 0.7878(7) 0.9590(5) 0.243(8) Uani 1 1 d .
H67A H 0.6282 0.8448 0.9454 0.364 Uiso 1 1 calc R
H67B H 0.6069 0.7398 0.9346 0.364 Uiso 1 1 calc R
H67C H 0.6377 0.7622 0.9834 0.364 Uiso 1 1 calc R
C68 C 0.5849(4) 0.7548(5) 1.0638(4) 0.212(7) Uani 1 1 d .
H68A H 0.5778 0.7839 1.0936 0.318 Uiso 1 1 calc R
H68B H 0.6208 0.7652 1.058 0.318 Uiso 1 1 calc R
H68C H 0.5781 0.6862 1.065 0.318 Uiso 1 1 calc R
C69 C 0.4746(4) 0.8349(6) 1.0736(3) 0.157(5) Uani 1 1 d .
H69A H 0.4628 0.7705 1.0803 0.236 Uiso 1 1 calc R
H69B H 0.4452 0.8778 1.0697 0.236 Uiso 1 1 calc R
H69C H 0.4977 0.8572 1.0997 0.236 Uiso 1 1 calc R
C70 C 0.4373(3) 0.9257(5) 0.9749(4) 0.159(5) Uani 1 1 d .
H70A H 0.4422 0.9915 0.9856 0.238 Uiso 1 1 calc R
H70B H 0.4094 0.8965 0.9908 0.238 Uiso 1 1 calc R
H70C H 0.4288 0.9252 0.9411 0.238 Uiso 1 1 calc R
C101 C 0.24057(18) 0.8219(3) 0.20121(18) 0.0359(13) Uani 1 1 d .
C102 C 0.2395(2) 0.7484(4) 0.16978(19) 0.0476(15) Uani 1 1 d .
H102 H 0.2167 0.7526 0.1427 0.057 Uiso 1 1 calc R
C103 C 0.2700(3) 0.6681(4) 0.1756(2) 0.0626(18) Uani 1 1 d .
H103 H 0.2687 0.6198 0.1524 0.075 Uiso 1 1 calc R
C104 C 0.3023(3) 0.6591(4) 0.2150(3) 0.071(2) Uani 1 1 d .
H104 H 0.3236 0.6047 0.2195 0.085 Uiso 1 1 calc R
C105 C 0.3032(2) 0.7299(5) 0.2479(3) 0.077(2) Uani 1 1 d .
H105 H 0.3251 0.7241 0.2755 0.093 Uiso 1 1 calc R
C106 C 0.2728(2) 0.8094(4) 0.2414(2) 0.0541(16) Uani 1 1 d .
H106 H 0.2738 0.8569 0.265 0.065 Uiso 1 1 calc R
C111 C 0.12217(19) 0.8992(4) 0.19614(15) 0.0332(13) Uani 1 1 d .
C112 C 0.1111(2) 0.8031(4) 0.20566(16) 0.0399(14) Uani 1 1 d .
H112 H 0.1384 0.7585 0.2077 0.048 Uiso 1 1 calc R
C113 C 0.0624(2) 0.7708(4) 0.21209(17) 0.0477(15) Uani 1 1 d .
H113 H 0.0571 0.7057 0.2194 0.057 Uiso 1 1 calc R
C114 C 0.0218(2) 0.8326(5) 0.20799(17) 0.0501(16) Uani 1 1 d .
H114 H -0.0119 0.8103 0.2117 0.06 Uiso 1 1 calc R
C115 C 0.0302(2) 0.9267(5) 0.19857(17) 0.0497(15) Uani 1 1 d .
H115 H 0.0024 0.97 0.1959 0.06 Uiso 1 1 calc R
C116 C 0.0795(2) 0.9589(4) 0.19283(17) 0.0447(14) Uani 1 1 d .
H116 H 0.0844 1.0245 0.1864 0.054 Uiso 1 1 calc R
C121 C 0.2135(2) 1.0336(3) 0.24734(16) 0.0340(13) Uani 1 1 d .
C122 C 0.1755(2) 1.0812(4) 0.26945(17) 0.0419(14) Uani 1 1 d .
H122 H 0.1409 1.065 0.2615 0.05 Uiso 1 1 calc R
C123 C 0.1864(2) 1.1516(4) 0.30282(18) 0.0510(16) Uani 1 1 d .
H123 H 0.1596 1.1832 0.3172 0.061 Uiso 1 1 calc R
C124 C 0.2371(3) 1.1748(4) 0.31485(18) 0.0531(17) Uani 1 1 d .
H124 H 0.2452 1.2229 0.3374 0.064 Uiso 1 1 calc R
C125 C 0.2751(2) 1.1285(4) 0.29418(19) 0.0493(15) Uani 1 1 d .
H125 H 0.3098 1.1442 0.3024 0.059 Uiso 1 1 calc R
C126 C 0.2632(2) 1.0579(3) 0.26092(18) 0.0408(14) Uani 1 1 d .
H126 H 0.2902 1.0256 0.2472 0.049 Uiso 1 1 calc R
C201 C 0.25520(18) 1.2185(3) 0.14657(18) 0.0359(13) Uani 1 1 d .
C202 C 0.2288(2) 1.2421(4) 0.18516(19) 0.0445(15) Uani 1 1 d .
C203 C 0.2224(2) 1.3338(4) 0.20066(19) 0.0514(16) Uani 1 1 d .
H203 H 0.2043 1.3455 0.2276 0.062 Uiso 1 1 calc R
C204 C 0.2426(2) 1.4087(4) 0.1768(2) 0.0517(16) Uani 1 1 d .
H204 H 0.238 1.4725 0.1867 0.062 Uiso 1 1 calc R
C205 C 0.2690(2) 1.3896(4) 0.1389(2) 0.0600(18) Uani 1 1 d .
H205 H 0.2836 1.4405 0.1226 0.072 Uiso 1 1 calc R
C206 C 0.2750(2) 1.2969(4) 0.1237(2) 0.0531(16) Uani 1 1 d .
H206 H 0.2931 1.2861 0.0967 0.064 Uiso 1 1 calc R
C211 C 0.33008(19) 1.0241(4) 0.15197(17) 0.0382(13) Uani 1 1 d .
C212 C 0.3428(2) 0.9295(4) 0.1454(2) 0.0565(17) Uani 1 1 d .
H212 H 0.3193 0.8898 0.1279 0.068 Uiso 1 1 calc R
C213 C 0.3888(3) 0.8901(6) 0.1633(3) 0.077(2) Uani 1 1 d .
H213 H 0.3962 0.825 0.1581 0.093 Uiso 1 1 calc R
C214 C 0.4232(3) 0.9459(7) 0.1885(3) 0.085(3) Uani 1 1 d .
H214 H 0.4547 0.9195 0.2007 0.102 Uiso 1 1 calc R
C215 C 0.4127(2) 1.0390(6) 0.1962(2) 0.072(2) Uani 1 1 d .
H215 H 0.4368 1.0775 0.2137 0.087 Uiso 1 1 calc R
C216 C 0.3659(2) 1.0787(4) 0.17833(19) 0.0557(16) Uani 1 1 d .
H216 H 0.3587 1.1437 0.1843 0.067 Uiso 1 1 calc R
C221 C 0.26880(19) 1.0892(4) 0.05249(18) 0.0383(13) Uani 1 1 d .
C222 C 0.3005(2) 1.0304(4) 0.02869(19) 0.0465(15) Uani 1 1 d .
H222 H 0.3214 0.9857 0.0459 0.056 Uiso 1 1 calc R
C223 C 0.3026(2) 1.0345(4) -0.0194(2) 0.0632(18) Uani 1 1 d .
H223 H 0.3251 0.9934 -0.0343 0.076 Uiso 1 1 calc R
C224 C 0.2727(3) 1.0969(5) -0.0457(2) 0.074(2) Uani 1 1 d .
H224 H 0.274 1.0992 -0.0787 0.089 Uiso 1 1 calc R
C225 C 0.2409(3) 1.1555(5) -0.0236(2) 0.090(2) Uani 1 1 d .
H225 H 0.2193 1.1985 -0.0412 0.108 Uiso 1 1 calc R
C226 C 0.2401(2) 1.1527(4) 0.0252(2) 0.0619(18) Uani 1 1 d .
H226 H 0.2188 1.1964 0.04 0.074 Uiso 1 1 calc R
C401 C 0.3254(7) 0.4069(15) 0.2974(6) 0.180(8) Uani 1 1 d .
H401 H 0.2922 0.3807 0.2921 0.216 Uiso 1 1 calc R
C402 C 0.3632(11) 0.3674(14) 0.2770(6) 0.222(13) Uani 1 1 d .
H402 H 0.3575 0.3146 0.2567 0.266 Uiso 1 1 calc R
C403 C 0.4096(7) 0.4033(14) 0.2856(5) 0.207(7) Uani 1 1 d .
H403 H 0.4375 0.3727 0.2726 0.248 Uiso 1 1 calc R
C404 C 0.4183(5) 0.4777(12) 0.3109(5) 0.178(6) Uani 1 1 d .
H404 H 0.4518 0.5034 0.3144 0.213 Uiso 1 1 calc R
C405 C 0.3813(7) 0.5186(10) 0.3319(5) 0.174(5) Uani 1 1 d .
H405 H 0.3892 0.5721 0.3513 0.208 Uiso 1 1 calc R
C406 C 0.3322(6) 0.4875(13) 0.3272(5) 0.164(5) Uani 1 1 d .
H406 H 0.3051 0.5167 0.3422 0.197 Uiso 1 1 calc R
C411 C 0.1397(11) 0.480(2) 0.3443(7) 0.299(18) Uani 1 1 d .
H411 H 0.1244 0.4334 0.363 0.358 Uiso 1 1 calc R
C412 C 0.1260(6) 0.4729(14) 0.3022(10) 0.230(12) Uani 1 1 d .
H412 H 0.1024 0.4252 0.2915 0.276 Uiso 1 1 calc R
C413 C 0.1446(7) 0.5319(16) 0.2730(5) 0.170(7) Uani 1 1 d .
H413 H 0.1361 0.5278 0.2404 0.204 Uiso 1 1 calc R
C414 C 0.1762(9) 0.5983(13) 0.2910(9) 0.174(7) Uani 1 1 d .
C415 C 0.1907(6) 0.6020(12) 0.3358(9) 0.180(8) Uani 1 1 d .
H415 H 0.2149 0.648 0.3473 0.216 Uiso 1 1 calc R
C416 C 0.1692(11) 0.535(2) 0.3674(7) 0.258(14) Uani 1 1 d .
H416 H 0.1764 0.5326 0.4003 0.31 Uiso 1 1 calc R
Ga1 Ga 0.19595(2) 0.93882(4) 0.196006(18) 0.03250(16) Uani 1 1 d .
Ga2 Ga 0.26715(2) 1.08634(4) 0.123123(19) 0.03492(17) Uani 1 1 d .
Li1 Li 0 0.5 0 0.035(3) Uani 1 2 d S
Li2 Li 0.5 0.5 1 0.044(3) Uani 1 2 d S
N1 N 0.20438(14) 1.0041(3) 0.13310(13) 0.0328(10) Uani 1 1 d .
O12 O 0.00176(11) 0.4606(2) 0.07686(10) 0.0284(8) Uani 1 1 d .
O13 O -0.08228(11) 0.4742(2) 0.01203(10) 0.0275(8) Uani 1 1 d .
O23 O -0.00787(11) 0.3374(2) 0.00016(10) 0.0279(8) Uani 1 1 d .
O45 O 0.44201(11) 0.4997(2) 0.93774(11) 0.0376(9) Uani 1 1 d .
O46 O 0.53193(11) 0.6046(2) 0.95095(11) 0.0348(8) Uani 1 1 d .
O56 O 0.45439(11) 0.6289(2) 1.01187(11) 0.0362(8) Uani 1 1 d .
Ti1 Ti -0.06857(3) 0.47056(6) 0.07643(3) 0.0271(2) Uani 1 1 d .
Ti2 Ti 0.00756(3) 0.33106(6) 0.06458(3) 0.0283(2) Uani 1 1 d .
Ti3 Ti -0.07816(3) 0.34521(6) -0.00111(3) 0.0280(2) Uani 1 1 d .
Ti4 Ti 0.48483(3) 0.57174(7) 0.90250(3) 0.0385(3) Uani 1 1 d .
Ti5 Ti 0.40583(3) 0.59651(6) 0.96440(3) 0.0391(3) Uani 1 1 d .
Ti6 Ti 0.49734(3) 0.70320(6) 0.97812(3) 0.0346(2) Uani 1 1 d .
H1 H -0.0863(15) 0.284(3) 0.0878(13) 0.017(13) Uiso 1 1 d .
H2 H 0.4308(18) 0.727(3) 0.9056(16) 0.032(17) Uiso 1 1 d .
H202 H 0.2132(17) 1.190(3) 0.1992(15) 0.037(14) Uiso 1 1 d .
H414 H 0.189(2) 0.630(4) 0.276(2) 0.04(2) Uiso 1 1 d .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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 0.006 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.173
7 1 1 0.188
0 1 0 0.157
-7 0 -1 0.2
1 1 -19 0.02
-1 -2 12 0.07
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
Ti3 C1 Ti2 86.4(2) . .
Ti3 C1 Ti1 86.1(2) . .
Ti2 C1 Ti1 86.1(2) . .
Ti6 C2 Ti5 86.6(2) . .
Ti6 C2 Ti4 86.8(2) . .
Ti5 C2 Ti4 86.6(2) . .
C15 C11 C12 107.9(5) . .
C15 C11 C16 124.5(6) . .
C12 C11 C16 127.2(6) . .
C15 C11 Ti1 72.6(3) . .
C12 C11 Ti1 70.8(3) . .
C16 C11 Ti1 127.7(4) . .
C11 C12 C13 107.3(5) . .
C11 C12 C17 125.4(8) . .
C13 C12 C17 127.1(7) . .
C11 C12 Ti1 74.8(3) . .
C13 C12 Ti1 71.2(3) . .
C17 C12 Ti1 123.2(4) . .
C14 C13 C12 108.1(5) . .
C14 C13 C18 125.2(8) . .
C12 C13 C18 126.6(7) . .
C14 C13 Ti1 74.2(3) . .
C12 C13 Ti1 73.6(3) . .
C18 C13 Ti1 119.3(4) . .
C15 C14 C13 108.4(5) . .
C15 C14 C19 125.6(6) . .
C13 C14 C19 125.9(6) . .
C15 C14 Ti1 74.3(3) . .
C13 C14 Ti1 71.1(3) . .
C19 C14 Ti1 122.5(4) . .
C14 C15 C11 108.2(5) . .
C14 C15 C20 127.9(5) . .
C11 C15 C20 123.6(5) . .
C14 C15 Ti1 71.6(3) . .
C11 C15 Ti1 73.3(3) . .
C20 C15 Ti1 126.0(3) . .
C22 C21 C25 107.8(5) . .
C22 C21 C26 126.4(6) . .
C25 C21 C26 125.5(6) . .
C22 C21 Ti2 70.8(3) . .
C25 C21 Ti2 72.5(3) . .
C26 C21 Ti2 127.0(4) . .
C21 C22 C23 108.4(5) . .
C21 C22 C27 125.7(6) . .
C23 C22 C27 125.8(6) . .
C21 C22 Ti2 75.3(3) . .
C23 C22 Ti2 70.5(3) . .
C27 C22 Ti2 123.3(4) . .
C24 C23 C22 107.8(5) . .
C24 C23 C28 126.5(6) . .
C22 C23 C28 125.7(5) . .
C24 C23 Ti2 73.7(3) . .
C22 C23 Ti2 74.6(3) . .
C28 C23 Ti2 118.7(3) . .
C23 C24 C25 108.0(5) . .
C23 C24 C29 125.4(6) . .
C25 C24 C29 126.6(5) . .
C23 C24 Ti2 71.3(3) . .
C25 C24 Ti2 75.4(3) . .
C29 C24 Ti2 120.0(3) . .
C24 C25 C21 108.1(5) . .
C24 C25 C30 126.5(6) . .
C21 C25 C30 124.9(6) . .
C24 C25 Ti2 70.3(3) . .
C21 C25 Ti2 73.6(3) . .
C30 C25 Ti2 128.1(4) . .
C35 C31 C32 108.8(5) . .
C35 C31 C36 123.0(6) . .
C32 C31 C36 127.9(6) . .
C35 C31 Ti3 74.0(3) . .
C32 C31 Ti3 70.6(3) . .
C36 C31 Ti3 126.5(3) . .
C33 C32 C31 108.1(5) . .
C33 C32 C37 126.4(6) . .
C31 C32 C37 125.5(5) . .
C33 C32 Ti3 71.4(3) . .
C31 C32 Ti3 75.0(3) . .
C37 C32 Ti3 121.0(3) . .
C32 C33 C34 107.0(5) . .
C32 C33 C38 128.5(5) . .
C34 C33 C38 124.5(5) . .
C32 C33 Ti3 73.4(3) . .
C34 C33 Ti3 74.6(3) . .
C38 C33 Ti3 117.2(3) . .
C35 C34 C33 109.0(5) . .
C35 C34 C39 124.5(6) . .
C33 C34 C39 126.5(5) . .
C35 C34 Ti3 74.9(3) . .
C33 C34 Ti3 70.1(3) . .
C39 C34 Ti3 120.7(3) . .
C34 C35 C31 107.1(5) . .
C34 C35 C40 128.0(6) . .
C31 C35 C40 124.3(6) . .
C34 C35 Ti3 71.2(3) . .
C31 C35 Ti3 72.1(3) . .
C40 C35 Ti3 128.8(4) . .
C45 C41 C42 107.8(6) . .
C45 C41 C46 125.8(10) . .
C42 C41 C46 126.3(9) . .
C45 C41 Ti4 74.8(4) . .
C42 C41 Ti4 74.3(4) . .
C46 C41 Ti4 119.9(4) . .
C43 C42 C41 107.4(6) . .
C43 C42 C47 128.9(10) . .
C41 C42 C47 123.6(10) . .
C43 C42 Ti4 74.5(4) . .
C41 C42 Ti4 71.6(3) . .
C47 C42 Ti4 121.1(4) . .
C44 C43 C42 108.0(7) . .
C44 C43 C48 125.6(14) . .
C42 C43 C48 125.7(13) . .
C44 C43 Ti4 74.2(5) . .
C42 C43 Ti4 71.9(4) . .
C48 C43 Ti4 127.2(5) . .
C45 C44 C43 108.8(7) . .
C45 C44 C49 127.3(15) . .
C43 C44 C49 123.7(15) . .
C45 C44 Ti4 72.0(5) . .
C43 C44 Ti4 72.7(4) . .
C49 C44 Ti4 125.3(6) . .
C44 C45 C41 107.9(7) . .
C44 C45 C50 127.2(12) . .
C41 C45 C50 124.8(11) . .
C44 C45 Ti4 75.2(4) . .
C41 C45 Ti4 71.1(4) . .
C50 C45 Ti4 120.4(5) . .
C55 C51 C52 104.6(7) . .
C55 C51 C56 130.0(10) . .
C52 C51 C56 125.3(8) . .
C55 C51 Ti5 73.8(5) . .
C52 C51 Ti5 73.6(3) . .
C56 C51 Ti5 119.2(4) . .
C53 C52 C51 105.6(7) . .
C53 C52 C57 130.7(9) . .
C51 C52 C57 123.7(8) . .
C53 C52 Ti5 73.7(4) . .
C51 C52 Ti5 71.4(3) . .
C57 C52 Ti5 120.0(4) . .
C54 C53 C52 108.5(10) . .
C54 C53 C58 128.3(15) . .
C52 C53 C58 122.9(13) . .
C54 C53 Ti5 73.5(7) . .
C52 C53 Ti5 72.2(3) . .
C58 C53 Ti5 125.1(5) . .
C55 C54 C53 108.6(10) . .
C55 C54 C59 132(2) . .
C53 C54 C59 119(2) . .
C55 C54 Ti5 73.3(8) . .
C53 C54 Ti5 73.2(6) . .
C59 C54 Ti5 124.6(8) . .
C54 C55 C51 112.7(12) . .
C54 C55 C60 124.2(17) . .
C51 C55 C60 123.1(15) . .
C54 C55 Ti5 75.7(8) . .
C51 C55 Ti5 71.9(4) . .
C60 C55 Ti5 119.9(5) . .
C65 C61 C62 108.9(6) . .
C65 C61 C66 124.3(10) . .
C62 C61 C66 126.6(10) . .
C65 C61 Ti6 72.9(3) . .
C62 C61 Ti6 71.3(4) . .
C66 C61 Ti6 125.8(4) . .
C61 C62 C63 106.5(6) . .
C61 C62 C67 125.2(11) . .
C63 C62 C67 128.2(11) . .
C61 C62 Ti6 74.5(4) . .
C63 C62 Ti6 71.5(4) . .
C67 C62 Ti6 120.2(5) . .
C64 C63 C62 108.8(6) . .
C64 C63 C68 125.8(10) . .
C62 C63 C68 125.3(10) . .
C64 C63 Ti6 73.8(3) . .
C62 C63 Ti6 73.7(4) . .
C68 C63 Ti6 119.5(4) . .
C63 C64 C65 107.7(5) . .
C63 C64 C69 125.4(8) . .
C65 C64 C69 126.9(7) . .
C63 C64 Ti6 71.8(3) . .
C65 C64 Ti6 74.2(3) . .
C69 C64 Ti6 121.5(4) . .
C61 C65 C64 108.0(5) . .
C61 C65 C70 124.8(8) . .
C64 C65 C70 126.6(7) . .
C61 C65 Ti6 73.6(3) . .
C64 C65 Ti6 71.5(3) . .
C70 C65 Ti6 127.3(4) . .
C102 C101 C106 115.8(5) . .
C102 C101 Ga1 125.4(4) . .
C106 C101 Ga1 118.7(4) . .
C101 C102 C103 123.2(5) . .
C104 C103 C102 119.5(6) . .
C105 C104 C103 118.8(6) . .
C104 C105 C106 120.9(6) . .
C105 C106 C101 121.7(6) . .
C116 C111 C112 114.4(5) . .
C116 C111 Ga1 126.9(4) . .
C112 C111 Ga1 118.3(4) . .
C113 C112 C111 123.0(5) . .
C114 C113 C112 120.2(5) . .
C115 C114 C113 119.3(5) . .
C114 C115 C116 120.2(6) . .
C115 C116 C111 123.0(5) . .
C126 C121 C122 116.6(5) . .
C126 C121 Ga1 122.2(4) . .
C122 C121 Ga1 121.1(4) . .
C121 C122 C123 122.4(5) . .
C122 C123 C124 119.0(6) . .
C125 C124 C123 119.9(5) . .
C124 C125 C126 120.1(5) . .
C121 C126 C125 122.0(5) . .
C202 C201 C206 114.1(5) . .
C202 C201 Ga2 126.0(4) . .
C206 C201 Ga2 119.9(4) . .
C203 C202 C201 124.1(5) . .
C204 C203 C202 119.5(6) . .
C205 C204 C203 118.9(5) . .
C204 C205 C206 120.9(6) . .
C205 C206 C201 122.5(5) . .
C212 C211 C216 116.2(5) . .
C212 C211 Ga2 124.3(4) . .
C216 C211 Ga2 119.4(4) . .
C211 C212 C213 122.7(6) . .
C214 C213 C212 119.5(7) . .
C215 C214 C213 120.3(7) . .
C214 C215 C216 120.2(7) . .
C211 C216 C215 121.1(6) . .
C226 C221 C222 115.4(5) . .
C226 C221 Ga2 122.1(4) . .
C222 C221 Ga2 122.4(4) . .
C221 C222 C223 122.2(5) . .
C224 C223 C222 121.0(6) . .
C225 C224 C223 118.4(6) . .
C224 C225 C226 120.2(6) . .
C221 C226 C225 122.6(5) . .
C402 C401 C406 122.6(19) . .
C401 C402 C403 118(2) . .
C404 C403 C402 122.7(18) . .
C403 C404 C405 120.6(14) . .
C404 C405 C406 122.8(14) . .
C405 C406 C401 113.1(14) . .
C412 C411 C416 134(3) . .
C411 C412 C413 118.9(19) . .
C412 C413 C414 116.8(17) . .
C415 C414 C413 122.5(16) . .
C414 C415 C416 119.1(18) . .
C411 C416 C415 109(2) . .
C121 Ga1 C111 110.5(2) . .
C121 Ga1 C101 112.5(2) . .
C111 Ga1 C101 109.2(2) . .
C121 Ga1 N1 108.41(17) . .
C111 Ga1 N1 106.74(17) . .
C101 Ga1 N1 109.32(18) . .
C211 Ga2 C201 114.2(2) . .
C211 Ga2 C221 110.3(2) . .
C201 Ga2 C221 109.4(2) . .
C211 Ga2 N1 110.21(18) . .
C201 Ga2 N1 109.14(18) . .
C221 Ga2 N1 102.97(18) . .
O13 Li1 O13 180.00(14) 3_565 .
O13 Li1 O12 76.40(11) 3_565 3_565
O13 Li1 O12 103.60(11) . 3_565
O13 Li1 O12 103.60(11) 3_565 .
O13 Li1 O12 76.40(11) . .
O12 Li1 O12 180.00(15) 3_565 .
O13 Li1 O23 75.55(10) 3_565 3_565
O13 Li1 O23 104.45(10) . 3_565
O12 Li1 O23 75.61(10) 3_565 3_565
O12 Li1 O23 104.39(10) . 3_565
O13 Li1 O23 104.45(10) 3_565 .
O13 Li1 O23 75.55(10) . .
O12 Li1 O23 104.39(10) 3_565 .
O12 Li1 O23 75.61(10) . .
O23 Li1 O23 180 3_565 .
O13 Li1 Ti1 38.82(7) 3_565 3_565
O13 Li1 Ti1 141.18(7) . 3_565
O12 Li1 Ti1 38.64(8) 3_565 3_565
O12 Li1 Ti1 141.36(8) . 3_565
O23 Li1 Ti1 78.47(7) 3_565 3_565
O23 Li1 Ti1 101.53(7) . 3_565
O13 Li1 Ti1 141.18(7) 3_565 .
O13 Li1 Ti1 38.82(7) . .
O12 Li1 Ti1 141.36(8) 3_565 .
O12 Li1 Ti1 38.64(8) . .
O23 Li1 Ti1 101.53(7) 3_565 .
O23 Li1 Ti1 78.47(7) . .
Ti1 Li1 Ti1 180.00(3) 3_565 .
O13 Li1 Ti3 38.28(8) 3_565 3_565
O13 Li1 Ti3 141.72(8) . 3_565
O12 Li1 Ti3 78.49(8) 3_565 3_565
O12 Li1 Ti3 101.51(8) . 3_565
O23 Li1 Ti3 38.16(7) 3_565 3_565
O23 Li1 Ti3 141.84(7) . 3_565
Ti1 Li1 Ti3 56.90(3) 3_565 3_565
Ti1 Li1 Ti3 123.10(3) . 3_565
O13 Li1 Ti3 141.72(8) 3_565 .
O13 Li1 Ti3 38.28(8) . .
O12 Li1 Ti3 101.51(8) 3_565 .
O12 Li1 Ti3 78.49(8) . .
O23 Li1 Ti3 141.84(7) 3_565 .
O23 Li1 Ti3 38.16(7) . .
Ti1 Li1 Ti3 123.10(3) 3_565 .
Ti1 Li1 Ti3 56.90(3) . .
Ti3 Li1 Ti3 180.00(4) 3_565 .
O13 Li1 Ti2 78.46(8) 3_565 3_565
O13 Li1 Ti2 101.54(8) . 3_565
O12 Li1 Ti2 38.16(7) 3_565 3_565
O12 Li1 Ti2 141.84(7) . 3_565
O23 Li1 Ti2 38.34(7) 3_565 3_565
O23 Li1 Ti2 141.66(7) . 3_565
Ti1 Li1 Ti2 56.70(2) 3_565 3_565
Ti1 Li1 Ti2 123.30(2) . 3_565
Ti3 Li1 Ti2 56.54(3) 3_565 3_565
Ti3 Li1 Ti2 123.46(3) . 3_565
O13 Li1 Ti2 101.54(8) 3_565 .
O13 Li1 Ti2 78.46(8) . .
O12 Li1 Ti2 141.84(7) 3_565 .
O12 Li1 Ti2 38.16(7) . .
O23 Li1 Ti2 141.66(7) 3_565 .
O23 Li1 Ti2 38.34(7) . .
Ti1 Li1 Ti2 123.30(2) 3_565 .
Ti1 Li1 Ti2 56.70(2) . .
Ti3 Li1 Ti2 123.46(3) 3_565 .
Ti3 Li1 Ti2 56.54(3) . .
Ti2 Li1 Ti2 180.00(3) 3_565 .
O56 Li2 O56 180.00(16) . 3_667
O56 Li2 O46 77.94(11) . .
O56 Li2 O46 102.06(11) 3_667 .
O56 Li2 O46 102.06(11) . 3_667
O56 Li2 O46 77.94(11) 3_667 3_667
O46 Li2 O46 180.0000(10) . 3_667
O56 Li2 O45 102.62(11) . 3_667
O56 Li2 O45 77.38(11) 3_667 3_667
O46 Li2 O45 103.56(11) . 3_667
O46 Li2 O45 76.44(11) 3_667 3_667
O56 Li2 O45 77.38(11) . .
O56 Li2 O45 102.62(11) 3_667 .
O46 Li2 O45 76.44(11) . .
O46 Li2 O45 103.56(11) 3_667 .
O45 Li2 O45 180.0000(10) 3_667 .
O56 Li2 Ti6 39.51(8) . .
O56 Li2 Ti6 140.49(8) 3_667 .
O46 Li2 Ti6 39.48(8) . .
O46 Li2 Ti6 140.52(8) 3_667 .
O45 Li2 Ti6 99.94(8) 3_667 .
O45 Li2 Ti6 80.06(8) . .
O56 Li2 Ti6 140.49(8) . 3_667
O56 Li2 Ti6 39.51(8) 3_667 3_667
O46 Li2 Ti6 140.52(8) . 3_667
O46 Li2 Ti6 39.48(8) 3_667 3_667
O45 Li2 Ti6 80.06(8) 3_667 3_667
O45 Li2 Ti6 99.94(8) . 3_667
Ti6 Li2 Ti6 180 . 3_667
O56 Li2 Ti5 39.13(8) . .
O56 Li2 Ti5 140.87(8) 3_667 .
O46 Li2 Ti5 79.75(8) . .
O46 Li2 Ti5 100.25(8) 3_667 .
O45 Li2 Ti5 140.89(8) 3_667 .
O45 Li2 Ti5 39.11(8) . .
Ti6 Li2 Ti5 57.87(2) . .
Ti6 Li2 Ti5 122.13(2) 3_667 .
O56 Li2 Ti5 140.87(8) . 3_667
O56 Li2 Ti5 39.13(8) 3_667 3_667
O46 Li2 Ti5 100.25(8) . 3_667
O46 Li2 Ti5 79.75(8) 3_667 3_667
O45 Li2 Ti5 39.11(8) 3_667 3_667
O45 Li2 Ti5 140.89(8) . 3_667
Ti6 Li2 Ti5 122.13(2) . 3_667
Ti6 Li2 Ti5 57.87(2) 3_667 3_667
Ti5 Li2 Ti5 180.00(4) . 3_667
O56 Li2 Ti4 80.21(9) . .
O56 Li2 Ti4 99.79(9) 3_667 .
O46 Li2 Ti4 38.48(8) . .
O46 Li2 Ti4 141.52(8) 3_667 .
O45 Li2 Ti4 141.25(8) 3_667 .
O45 Li2 Ti4 38.75(8) . .
Ti6 Li2 Ti4 57.82(2) . .
Ti6 Li2 Ti4 122.18(2) 3_667 .
Ti5 Li2 Ti4 57.53(4) . .
Ti5 Li2 Ti4 122.47(4) 3_667 .
O56 Li2 Ti4 99.79(9) . 3_667
O56 Li2 Ti4 80.21(9) 3_667 3_667
O46 Li2 Ti4 141.52(8) . 3_667
O46 Li2 Ti4 38.48(8) 3_667 3_667
O45 Li2 Ti4 38.75(8) 3_667 3_667
O45 Li2 Ti4 141.25(8) . 3_667
Ti6 Li2 Ti4 122.18(2) . 3_667
Ti6 Li2 Ti4 57.82(2) 3_667 3_667
Ti5 Li2 Ti4 122.47(4) . 3_667
Ti5 Li2 Ti4 57.53(4) 3_667 3_667
Ti4 Li2 Ti4 180 . 3_667
C3 N1 C4 106.7(4) . .
C3 N1 Ga2 107.2(3) . .
C4 N1 Ga2 105.5(3) . .
C3 N1 Ga1 106.8(3) . .
C4 N1 Ga1 108.9(3) . .
Ga2 N1 Ga1 120.84(18) . .
Ti1 O12 Ti2 99.63(14) . .
Ti1 O12 Li1 91.34(12) . .
Ti2 O12 Li1 92.87(12) . .
Ti3 O13 Ti1 99.56(14) . .
Ti3 O13 Li1 93.21(12) . .
Ti1 O13 Li1 92.09(12) . .
Ti3 O23 Ti2 99.74(14) . .
Ti3 O23 Li1 91.78(12) . .
Ti2 O23 Li1 92.08(12) . .
Ti5 O45 Ti4 99.95(15) . .
Ti5 O45 Li2 90.49(13) . .
Ti4 O45 Li2 91.71(12) . .
Ti4 O46 Ti6 100.40(14) . .
Ti4 O46 Li2 92.81(13) . .
Ti6 O46 Li2 90.50(13) . .
Ti5 O56 Ti6 99.51(15) . .
Ti5 O56 Li2 92.20(13) . .
Ti6 O56 Li2 91.37(13) . .
O12 Ti1 O13 97.57(14) . .
O12 Ti1 C1 86.87(17) . .
O13 Ti1 C1 86.72(17) . .
O12 Ti1 C13 109.1(2) . .
O13 Ti1 C13 116.1(2) . .
C1 Ti1 C13 148.9(2) . .
O12 Ti1 C12 143.8(2) . .
O13 Ti1 C12 96.86(17) . .
C1 Ti1 C12 127.0(2) . .
C13 Ti1 C12 35.2(2) . .
O12 Ti1 C14 96.86(17) . .
O13 Ti1 C14 150.73(18) . .
C1 Ti1 C14 119.4(2) . .
C13 Ti1 C14 34.7(2) . .
C12 Ti1 C14 57.7(2) . .
O12 Ti1 C15 117.03(16) . .
O13 Ti1 C15 145.25(16) . .
C1 Ti1 C15 91.73(19) . .
C13 Ti1 C15 57.32(19) . .
C12 Ti1 C15 57.29(18) . .
C14 Ti1 C15 34.06(17) . .
O12 Ti1 C11 150.93(17) . .
O13 Ti1 C11 111.48(17) . .
C1 Ti1 C11 95.5(2) . .
C13 Ti1 C11 57.5(2) . .
C12 Ti1 C11 34.42(19) . .
C14 Ti1 C11 56.86(18) . .
C15 Ti1 C11 34.10(17) . .
O12 Ti1 Ti3 89.53(10) . .
O13 Ti1 Ti3 40.15(9) . .
C1 Ti1 Ti3 46.87(14) . .
C13 Ti1 Ti3 153.3(2) . .
C12 Ti1 Ti3 121.94(18) . .
C14 Ti1 Ti3 164.72(15) . .
C15 Ti1 Ti3 131.07(13) . .
C11 Ti1 Ti3 113.15(14) . .
O12 Ti1 Ti2 40.31(9) . .
O13 Ti1 Ti2 89.32(10) . .
C1 Ti1 Ti2 46.87(14) . .
C13 Ti1 Ti2 145.2(2) . .
C12 Ti1 Ti2 171.23(16) . .
C14 Ti1 Ti2 117.72(15) . .
C15 Ti1 Ti2 114.45(12) . .
C11 Ti1 Ti2 137.10(16) . .
Ti3 Ti1 Ti2 60.10(4) . .
O12 Ti1 Li1 50.03(9) . .
O13 Ti1 Li1 49.09(9) . .
C1 Ti1 Li1 95.23(15) . .
C13 Ti1 Li1 115.62(15) . .
C12 Ti1 Li1 126.32(16) . .
C14 Ti1 Li1 132.07(14) . .
C15 Ti1 Li1 164.70(14) . .
C11 Ti1 Li1 157.03(15) . .
Ti3 Ti1 Li1 61.97(3) . .
Ti2 Ti1 Li1 62.44(3) . .
O12 Ti2 O23 97.24(13) . .
O12 Ti2 C1 86.73(17) . .
O23 Ti2 C1 86.34(17) . .
O12 Ti2 C23 108.68(16) . .
O23 Ti2 C23 114.72(18) . .
C1 Ti2 C23 151.0(2) . .
O12 Ti2 C24 143.10(17) . .
O23 Ti2 C24 96.33(15) . .
C1 Ti2 C24 128.3(2) . .
C23 Ti2 C24 35.04(17) . .
O12 Ti2 C22 96.78(16) . .
O23 Ti2 C22 149.65(17) . .
C1 Ti2 C22 121.2(2) . .
C23 Ti2 C22 34.97(17) . .
C24 Ti2 C22 57.61(17) . .
O12 Ti2 C25 150.98(16) . .
O23 Ti2 C25 111.67(16) . .
C1 Ti2 C25 97.3(2) . .
C23 Ti2 C25 57.43(18) . .
C24 Ti2 C25 34.34(17) . .
C22 Ti2 C25 56.64(18) . .
O12 Ti2 C21 117.39(17) . .
O23 Ti2 C21 145.35(17) . .
C1 Ti2 C21 93.9(2) . .
C23 Ti2 C21 57.31(18) . .
C24 Ti2 C21 56.99(17) . .
C22 Ti2 C21 33.88(18) . .
C25 Ti2 C21 33.86(17) . .
O12 Ti2 Ti1 40.06(9) . .
O23 Ti2 Ti1 88.87(10) . .
C1 Ti2 Ti1 46.99(14) . .
C23 Ti2 Ti1 145.34(14) . .
C24 Ti2 Ti1 172.88(14) . .
C22 Ti2 Ti1 118.63(13) . .
C25 Ti2 Ti1 138.81(15) . .
C21 Ti2 Ti1 116.27(13) . .
O12 Ti2 Ti3 89.18(9) . .
O23 Ti2 Ti3 39.86(9) . .
C1 Ti2 Ti3 46.78(14) . .
C23 Ti2 Ti3 152.24(15) . .
C24 Ti2 Ti3 122.05(13) . .
C22 Ti2 Ti3 166.49(16) . .
C25 Ti2 Ti3 114.45(13) . .
C21 Ti2 Ti3 132.96(15) . .
Ti1 Ti2 Ti3 59.93(3) . .
O12 Ti2 Li1 48.97(9) . .
O23 Ti2 Li1 49.58(9) . .
C1 Ti2 Li1 94.02(15) . .
C23 Ti2 Li1 114.70(14) . .
C24 Ti2 Li1 126.25(14) . .
C22 Ti2 Li1 131.08(16) . .
C25 Ti2 Li1 157.44(15) . .
C21 Ti2 Li1 163.66(15) . .
Ti1 Ti2 Li1 60.86(3) . .
Ti3 Ti2 Li1 61.36(3) . .
O23 Ti3 O13 97.26(13) . .
O23 Ti3 C1 86.89(17) . .
O13 Ti3 C1 87.00(16) . .
O23 Ti3 C33 113.95(17) . .
O13 Ti3 C33 109.22(17) . .
C1 Ti3 C33 150.7(2) . .
O23 Ti3 C32 96.62(16) . .
O13 Ti3 C32 143.95(17) . .
C1 Ti3 C32 126.9(2) . .
C33 Ti3 C32 35.11(17) . .
O23 Ti3 C34 149.17(17) . .
O13 Ti3 C34 96.50(16) . .
C1 Ti3 C34 121.3(2) . .
C33 Ti3 C34 35.23(18) . .
C32 Ti3 C34 57.56(17) . .
O23 Ti3 C31 112.90(18) . .
O13 Ti3 C31 149.79(18) . .
C1 Ti3 C31 96.0(2) . .
C33 Ti3 C31 57.68(18) . .
C32 Ti3 C31 34.48(17) . .
C34 Ti3 C31 56.42(18) . .
O23 Ti3 C35 146.65(18) . .
O13 Ti3 C35 116.05(18) . .
C1 Ti3 C35 93.2(2) . .
C33 Ti3 C35 57.89(18) . .
C32 Ti3 C35 57.32(19) . .
C34 Ti3 C35 33.90(17) . .
C31 Ti3 C35 33.89(18) . .
O23 Ti3 Ti1 89.31(10) . .
O13 Ti3 Ti1 40.29(9) . .
C1 Ti3 Ti1 47.00(14) . .
C33 Ti3 Ti1 146.01(15) . .
C32 Ti3 Ti1 171.39(15) . .
C34 Ti3 Ti1 118.46(14) . .
C31 Ti3 Ti1 137.06(15) . .
C35 Ti3 Ti1 114.78(14) . .
O23 Ti3 Ti2 40.40(9) . .
O13 Ti3 Ti2 89.31(9) . .
C1 Ti3 Ti2 46.80(14) . .
C33 Ti3 Ti2 151.76(15) . .
C32 Ti3 Ti2 121.82(13) . .
C34 Ti3 Ti2 166.64(15) . .
C31 Ti3 Ti2 114.51(13) . .
C35 Ti3 Ti2 133.00(15) . .
Ti1 Ti3 Ti2 59.96(3) . .
O23 Ti3 Li1 50.06(9) . .
O13 Ti3 Li1 48.51(9) . .
C1 Ti3 Li1 94.64(15) . .
C33 Ti3 Li1 114.50(13) . .
C32 Ti3 Li1 127.46(15) . .
C34 Ti3 Li1 130.15(14) . .
C31 Ti3 Li1 159.31(16) . .
C35 Ti3 Li1 162.10(15) . .
Ti1 Ti3 Li1 61.13(3) . .
Ti2 Ti3 Li1 62.10(3) . .
O46 Ti4 O45 97.12(14) . .
O46 Ti4 C2 85.92(18) . .
O45 Ti4 C2 86.16(19) . .
O46 Ti4 C41 113.9(2) . .
O45 Ti4 C41 112.9(2) . .
C2 Ti4 C41 149.1(2) . .
O46 Ti4 C42 98.91(18) . .
O45 Ti4 C42 147.1(2) . .
C2 Ti4 C42 123.5(3) . .
C41 Ti4 C42 34.2(2) . .
O46 Ti4 C45 147.9(3) . .
O45 Ti4 C45 96.9(2) . .
C2 Ti4 C45 123.8(3) . .
C41 Ti4 C45 34.1(2) . .
C42 Ti4 C45 56.1(2) . .
O46 Ti4 C43 116.4(3) . .
O45 Ti4 C43 146.5(3) . .
C2 Ti4 C43 94.5(3) . .
C41 Ti4 C43 56.0(2) . .
C42 Ti4 C43 33.5(3) . .
C45 Ti4 C43 55.3(3) . .
O46 Ti4 C44 149.4(4) . .
O45 Ti4 C44 113.4(4) . .
C2 Ti4 C44 95.2(3) . .
C41 Ti4 C44 55.5(2) . .
C42 Ti4 C44 55.3(3) . .
C45 Ti4 C44 32.8(3) . .
C43 Ti4 C44 33.1(3) . .
O46 Ti4 Ti5 88.75(10) . .
O45 Ti4 Ti5 39.91(10) . .
C2 Ti4 Ti5 46.52(16) . .
C41 Ti4 Ti5 148.9(2) . .
C42 Ti4 Ti5 167.3(2) . .
C45 Ti4 Ti5 119.87(18) . .
C43 Ti4 Ti5 133.7(3) . .
C44 Ti4 Ti5 114.1(2) . .
O46 Ti4 Ti6 39.84(10) . .
O45 Ti4 Ti6 88.81(10) . .
C2 Ti4 Ti6 46.36(16) . .
C41 Ti4 Ti6 150.1(2) . .
C42 Ti4 Ti6 121.37(17) . .
C45 Ti4 Ti6 168.4(3) . .
C43 Ti4 Ti6 115.60(19) . .
C44 Ti4 Ti6 135.6(3) . .
Ti5 Ti4 Ti6 59.69(3) . .
O46 Ti4 Li2 48.71(10) . .
O45 Ti4 Li2 49.55(10) . .
C2 Ti4 Li2 92.64(17) . .
C41 Ti4 Li2 118.22(15) . .
C42 Ti4 Li2 131.9(2) . .
C45 Ti4 Li2 130.8(3) . .
C43 Ti4 Li2 162.9(3) . .
C44 Ti4 Li2 160.7(4) . .
Ti5 Ti4 Li2 60.60(3) . .
Ti6 Ti4 Li2 60.13(3) . .
O45 Ti5 O56 97.86(14) . .
O45 Ti5 C2 86.73(19) . .
O56 Ti5 C2 86.63(19) . .
O45 Ti5 C51 113.1(2) . .
O56 Ti5 C51 112.0(2) . .
C2 Ti5 C51 149.4(2) . .
O45 Ti5 C55 147.4(3) . .
O56 Ti5 C55 98.0(2) . .
C2 Ti5 C55 122.5(4) . .
C51 Ti5 C55 34.3(3) . .
O45 Ti5 C52 97.32(17) . .
O56 Ti5 C52 146.95(19) . .
C2 Ti5 C52 123.4(2) . .
C51 Ti5 C52 35.0(2) . .
C55 Ti5 C52 55.9(2) . .
O45 Ti5 C53 115.8(3) . .
O56 Ti5 C53 146.3(3) . .
C2 Ti5 C53 94.3(2) . .
C51 Ti5 C53 56.6(2) . .
C55 Ti5 C53 53.6(4) . .
C52 Ti5 C53 34.1(3) . .
O45 Ti5 C54 149.1(6) . .
O56 Ti5 C54 113.0(6) . .
C2 Ti5 C54 95.1(4) . .
C51 Ti5 C54 55.7(4) . .
C55 Ti5 C54 31.0(5) . .
C52 Ti5 C54 56.2(4) . .
C53 Ti5 C54 33.3(5) . .
O45 Ti5 Ti6 89.46(10) . .
O56 Ti5 Ti6 40.28(10) . .
C2 Ti5 Ti6 46.67(16) . .
C51 Ti5 Ti6 148.60(19) . .
C55 Ti5 Ti6 120.5(2) . .
C52 Ti5 Ti6 167.90(17) . .
C53 Ti5 Ti6 133.8(3) . .
C54 Ti5 Ti6 114.1(3) . .
O45 Ti5 Ti4 40.14(10) . .
O56 Ti5 Ti4 89.72(10) . .
C2 Ti5 Ti4 46.87(16) . .
C51 Ti5 Ti4 149.7(2) . .
C55 Ti5 Ti4 166.7(4) . .
C52 Ti5 Ti4 120.17(15) . .
C53 Ti5 Ti4 115.2(2) . .
C54 Ti5 Ti4 135.8(6) . .
Ti6 Ti5 Ti4 60.23(3) . .
O45 Ti5 Li2 50.40(10) . .
O56 Ti5 Li2 48.68(10) . .
C2 Ti5 Li2 93.92(16) . .
C51 Ti5 Li2 116.68(15) . .
C55 Ti5 Li2 131.1(4) . .
C52 Ti5 Li2 131.06(16) . .
C53 Ti5 Li2 163.4(3) . .
C54 Ti5 Li2 159.0(7) . .
Ti6 Ti5 Li2 60.73(3) . .
Ti4 Ti5 Li2 61.87(3) . .
O46 Ti6 O56 97.66(14) . .
O46 Ti6 C2 86.26(18) . .
O56 Ti6 C2 86.65(19) . .
O46 Ti6 C63 112.3(2) . .
O56 Ti6 C63 112.9(3) . .
C2 Ti6 C63 149.6(2) . .
O46 Ti6 C64 146.7(2) . .
O56 Ti6 C64 97.14(17) . .
C2 Ti6 C64 124.3(2) . .
C63 Ti6 C64 34.4(2) . .
O46 Ti6 C62 96.13(19) . .
O56 Ti6 C62 147.6(3) . .
C2 Ti6 C62 123.4(4) . .
C63 Ti6 C62 34.8(2) . .
C64 Ti6 C62 57.5(2) . .
O46 Ti6 C65 147.8(2) . .
O56 Ti6 C65 114.6(2) . .
C2 Ti6 C65 94.4(2) . .
C63 Ti6 C65 56.9(2) . .
C64 Ti6 C65 34.29(19) . .
C62 Ti6 C65 57.0(2) . .
O46 Ti6 C61 114.2(2) . .
O56 Ti6 C61 148.1(2) . .
C2 Ti6 C61 94.2(3) . .
C63 Ti6 C61 56.7(2) . .
C64 Ti6 C61 56.5(2) . .
C62 Ti6 C61 34.3(3) . .
C65 Ti6 C61 33.5(2) . .
O46 Ti6 Ti5 89.02(10) . .
O56 Ti6 Ti5 40.21(10) . .
C2 Ti6 Ti5 46.76(17) . .
C63 Ti6 Ti5 149.8(3) . .
C64 Ti6 Ti5 120.81(15) . .
C62 Ti6 Ti5 168.7(3) . .
C65 Ti6 Ti5 114.66(14) . .
C61 Ti6 Ti5 134.6(2) . .
O46 Ti6 Ti4 39.76(10) . .
O56 Ti6 Ti4 89.54(10) . .
C2 Ti6 Ti4 46.79(16) . .
C63 Ti6 Ti4 148.5(2) . .
C64 Ti6 Ti4 168.74(17) . .
C62 Ti6 Ti4 119.1(2) . .
C65 Ti6 Ti4 134.45(16) . .
C61 Ti6 Ti4 114.06(15) . .
Ti5 Ti6 Ti4 60.08(4) . .
O46 Ti6 Li2 50.02(10) . .
O56 Ti6 Li2 49.12(10) . .
C2 Ti6 Li2 94.53(17) . .
C63 Ti6 Li2 115.85(16) . .
C64 Ti6 Li2 128.99(16) . .
C62 Ti6 Li2 129.2(3) . .
C65 Ti6 Li2 160.77(18) . .
C61 Ti6 Li2 161.3(2) . .
Ti5 Ti6 Li2 61.39(3) . .
Ti4 Ti6 Li2 62.05(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Ti3 2.075(5) .
C1 Ti2 2.075(5) .
C1 Ti1 2.079(5) .
C2 Ti6 2.067(6) .
C2 Ti5 2.070(6) .
C2 Ti4 2.082(6) .
C3 N1 1.489(6) .
C4 N1 1.491(6) .
C11 C15 1.404(7) .
C11 C12 1.405(8) .
C11 C16 1.488(8) .
C11 Ti1 2.398(5) .
C12 C13 1.411(9) .
C12 C17 1.513(8) .
C12 Ti1 2.348(5) .
C13 C14 1.394(8) .
C13 C18 1.517(8) .
C13 Ti1 2.317(5) .
C14 C15 1.390(7) .
C14 C19 1.508(8) .
C14 Ti1 2.355(5) .
C15 C20 1.495(7) .
C15 Ti1 2.390(5) .
C21 C22 1.398(7) .
C21 C25 1.408(7) .
C21 C26 1.508(7) .
C21 Ti2 2.426(5) .
C22 C23 1.408(7) .
C22 C27 1.534(7) .
C22 Ti2 2.368(5) .
C23 C24 1.403(7) .
C23 C28 1.500(7) .
C23 Ti2 2.315(5) .
C24 C25 1.406(7) .
C24 C29 1.525(7) .
C24 Ti2 2.346(5) .
C25 C30 1.499(7) .
C25 Ti2 2.411(5) .
C31 C35 1.405(7) .
C31 C32 1.406(7) .
C31 C36 1.505(7) .
C31 Ti3 2.398(5) .
C32 C33 1.405(7) .
C32 C37 1.507(7) .
C32 Ti3 2.341(5) .
C33 C34 1.420(7) .
C33 C38 1.504(7) .
C33 Ti3 2.315(5) .
C34 C35 1.399(7) .
C34 C39 1.510(7) .
C34 Ti3 2.374(5) .
C35 C40 1.500(7) .
C35 Ti3 2.423(5) .
C41 C45 1.371(9) .
C41 C42 1.372(9) .
C41 C46 1.499(9) .
C41 Ti4 2.316(6) .
C42 C43 1.365(11) .
C42 C47 1.501(9) .
C42 Ti4 2.350(6) .
C43 C44 1.362(13) .
C43 C48 1.503(10) .
C43 Ti4 2.382(7) .
C44 C45 1.346(12) .
C44 C49 1.488(11) .
C44 Ti4 2.401(7) .
C45 C50 1.530(10) .
C45 Ti4 2.362(6) .
C51 C55 1.374(11) .
C51 C52 1.405(8) .
C51 C56 1.500(9) .
C51 Ti5 2.320(5) .
C52 C53 1.384(10) .
C52 C57 1.500(8) .
C52 Ti5 2.348(5) .
C53 C54 1.36(2) .
C53 C58 1.512(13) .
C53 Ti5 2.367(7) .
C54 C55 1.26(2) .
C54 C59 1.509(15) .
C54 Ti5 2.370(12) .
C55 C60 1.539(14) .
C55 Ti5 2.343(8) .
C61 C65 1.377(9) .
C61 C62 1.398(10) .
C61 C66 1.517(10) .
C61 Ti6 2.393(6) .
C62 C63 1.399(10) .
C62 C67 1.490(9) .
C62 Ti6 2.352(6) .
C63 C64 1.384(9) .
C63 C68 1.498(9) .
C63 Ti6 2.324(6) .
C64 C65 1.396(8) .
C64 C69 1.517(8) .
C64 Ti6 2.349(5) .
C65 C70 1.495(8) .
C65 Ti6 2.384(5) .
C101 C102 1.370(7) .
C101 C106 1.394(7) .
C101 Ga1 2.017(5) .
C102 C103 1.387(8) .
C103 C104 1.372(8) .
C104 C105 1.371(8) .
C105 C106 1.377(8) .
C111 C116 1.396(7) .
C111 C112 1.412(7) .
C111 Ga1 2.017(5) .
C112 C113 1.382(7) .
C113 C114 1.376(7) .
C114 C115 1.369(7) .
C115 C116 1.393(7) .
C121 C126 1.380(7) .
C121 C122 1.391(7) .
C121 Ga1 2.016(5) .
C122 C123 1.393(7) .
C123 C124 1.391(8) .
C124 C125 1.362(7) .
C125 C126 1.397(7) .
C201 C202 1.389(7) .
C201 C206 1.402(7) .
C201 Ga2 2.006(5) .
C202 C203 1.377(7) .
C203 C204 1.381(7) .
C204 C205 1.359(8) .
C205 C206 1.385(7) .
C211 C212 1.386(7) .
C211 C216 1.396(7) .
C211 Ga2 1.998(5) .
C212 C213 1.394(8) .
C213 C214 1.365(10) .
C214 C215 1.357(9) .
C215 C216 1.413(8) .
C221 C226 1.377(7) .
C221 C222 1.386(7) .
C221 Ga2 2.033(5) .
C222 C223 1.388(7) .
C223 C224 1.368(8) .
C224 C225 1.362(8) .
C225 C226 1.404(8) .
C401 C402 1.31(2) .
C401 C406 1.422(17) .
C402 C403 1.33(2) .
C403 C404 1.284(15) .
C404 C405 1.311(14) .
C405 C406 1.361(14) .
C411 C412 1.24(2) .
C411 C416 1.25(3) .
C412 C413 1.297(19) .
C413 C414 1.33(2) .
C414 C415 1.32(2) .
C415 C416 1.45(3) .
Ga1 N1 2.052(4) .
Ga2 N1 2.050(4) .
Li1 O13 2.243(3) 3_565
Li1 O13 2.243(3) .
Li1 O12 2.273(3) 3_565
Li1 O12 2.273(3) .
Li1 O23 2.293(3) 3_565
Li1 O23 2.293(3) .
Li1 Ti1 2.9655(13) 3_565
Li1 Ti1 2.9655(13) .
Li1 Ti3 2.9891(9) 3_565
Li1 Ti3 2.9891(9) .
Li1 Ti2 3.0098(9) 3_565
Li1 Ti2 3.0098(9) .
Li2 O56 2.210(3) .
Li2 O56 2.210(3) 3_667
Li2 O46 2.239(3) .
Li2 O46 2.239(3) 3_667
Li2 O45 2.266(3) 3_667
Li2 O45 2.266(3) .
Li2 Ti6 2.9221(9) .
Li2 Ti6 2.9221(9) 3_667
Li2 Ti5 2.9408(11) .
Li2 Ti5 2.9408(11) 3_667
Li2 Ti4 2.9767(11) .
Li2 Ti4 2.9767(11) 3_667
O12 Ti1 1.852(3) .
O12 Ti2 1.862(3) .
O13 Ti3 1.855(3) .
O13 Ti1 1.860(3) .
O23 Ti3 1.848(3) .
O23 Ti2 1.868(3) .
O45 Ti5 1.855(3) .
O45 Ti4 1.864(3) .
O46 Ti4 1.855(3) .
O46 Ti6 1.858(3) .
O56 Ti5 1.857(3) .
O56 Ti6 1.860(3) .
Ti1 Ti3 2.8366(12) .
Ti1 Ti2 2.8375(12) .
Ti2 Ti3 2.8415(16) .
Ti4 Ti5 2.8479(16) .
Ti4 Ti6 2.8522(13) .
Ti5 Ti6 2.8368(13) .
