#------------------------------------------------------------------------------
#$Date: 2017-11-10 01:56:45 +0200 (Fri, 10 Nov 2017) $
#$Revision: 203005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/67/4126708.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_4126708
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         'C54 H48 Li3 O24 Ti2, 0.5(C18 H42 Li2 N6 O6)'
_chemical_formula_sum            'C63 H69 Li4 N3 O27 Ti2'
_chemical_formula_weight         1423.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 121.121(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.1059(15)
_cell_length_b                   22.5991(10)
_cell_length_c                   25.3240(13)
_cell_measurement_reflns_used    17087
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.0226
_cell_measurement_theta_min      3.8540
_cell_volume                     14259.9(18)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    SHELXL-2016/6
_computing_publication_material  SHELXL-2016/6
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled ω/2τ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.2356
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12938
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.746
_diffrn_reflns_theta_min         2.640
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  0.7325
_exptl_absorpt_correction_T_min  0.4186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       prism
_exptl_crystal_F_000             5920
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         12699
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.3142
_refine_ls_R_factor_gt           0.1260
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3123
_refine_ls_wR_factor_ref         0.4050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4710
_reflns_number_total             12699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b10098_si_003.cif
_cod_data_source_block           Li_Ti_ethyl
_cod_original_cell_volume        14259.9(17)
_cod_database_code               4126708
_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   0.520
_shelx_estimated_absorpt_t_max   0.638
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.71316(7) 0.47836(10) 0.55526(9) 0.0551(6) Uani 1 1 d . . . . .
Ti2 Ti 0.68448(7) 0.31356(10) 0.70145(9) 0.0567(6) Uani 1 1 d . . . . .
O1 O 0.7800(3) 0.4970(4) 0.5649(4) 0.075(3) Uani 1 1 d . . . . .
O2 O 0.7611(3) 0.4647(4) 0.6471(3) 0.062(2) Uani 1 1 d . . . . .
O3 O 0.7999(3) 0.4517(4) 0.7738(4) 0.077(3) Uani 1 1 d . . . . .
O4 O 0.8912(9) 0.4545(16) 0.8342(9) 0.096(6) Uani 0.5 1 d D U P A 1
O4B O 0.8859(9) 0.4681(15) 0.8406(9) 0.096(6) Uani 0.5 1 d D U P A 2
O5 O 0.6953(3) 0.5593(3) 0.5519(3) 0.061(2) Uani 1 1 d . . . . .
O6 O 0.6510(2) 0.4729(3) 0.5700(3) 0.0448(17) Uani 1 1 d . . . . .
O7 O 0.5640(2) 0.4318(3) 0.5797(3) 0.0456(17) Uani 1 1 d . . . . .
O8 O 0.5135(2) 0.5026(3) 0.5846(3) 0.0494(18) Uani 1 1 d . . . . .
O9 O 0.6801(3) 0.4682(4) 0.4678(4) 0.064(2) Uani 1 1 d . . . . .
O10 O 0.7072(2) 0.3893(3) 0.5476(3) 0.0508(19) Uani 1 1 d . . . . .
O11 O 0.7218(3) 0.2665(3) 0.5720(3) 0.060(2) Uani 1 1 d . . . . .
O12 O 0.6816(3) 0.2086(4) 0.4895(3) 0.056(2) Uani 1 1 d . . . . .
O13 O 0.7403(3) 0.2925(4) 0.7821(3) 0.067(2) Uani 1 1 d . . . . .
O14 O 0.7508(2) 0.3276(3) 0.6967(3) 0.057(2) Uani 1 1 d . . . . .
O15 O 0.8200(3) 0.3441(4) 0.6524(4) 0.075(3) Uani 1 1 d . . . . .
O16 O 0.9068(6) 0.3280(10) 0.7144(11) 0.080(5) Uani 0.5 1 d D U P B 1
O16B O 0.9092(5) 0.3486(9) 0.7300(9) 0.074(4) Uani 0.5 1 d D U P B 2
O17 O 0.6651(3) 0.2343(3) 0.6786(3) 0.063(2) Uani 1 1 d . . . . .
O18 O 0.6410(3) 0.3210(3) 0.6075(3) 0.0513(18) Uani 1 1 d . . . . .
O19 O 0.5805(3) 0.3652(4) 0.4878(3) 0.0519(18) Uani 1 1 d . . . . .
O20 O 0.5307(3) 0.2994(4) 0.4127(3) 0.060(2) Uani 1 1 d . . . . .
O21 O 0.6298(3) 0.3224(4) 0.7213(3) 0.062(2) Uani 1 1 d . . . . .
O22 O 0.6799(2) 0.4021(3) 0.7044(3) 0.0521(19) Uani 1 1 d . . . . .
O23 O 0.7001(3) 0.5255(4) 0.7097(4) 0.066(2) Uani 1 1 d . . . . .
O24 O 0.6510(3) 0.5839(4) 0.7312(4) 0.068(2) Uani 1 1 d . . . . .
Li1 Li 0.7313(7) 0.4541(9) 0.6985(8) 0.056(5) Uani 1 1 d . . . . .
Li2 Li 0.6201(6) 0.3976(9) 0.5693(8) 0.057(5) Uani 1 1 d . . . . .
Li3 Li 0.7451(7) 0.3371(9) 0.6170(9) 0.060(5) Uani 1 1 d . . . . .
C1 C 0.8226(5) 0.4999(7) 0.6213(7) 0.086(5) Uani 1 1 d . . . . .
C2 C 0.8121(4) 0.4818(6) 0.6704(6) 0.078(4) Uani 1 1 d . . . . .
C3 C 0.8540(4) 0.4818(6) 0.7328(7) 0.084(4) Uani 1 1 d . . . . .
C4 C 0.9052(6) 0.5028(9) 0.7479(9) 0.125(7) Uani 1 1 d . . . . .
H4 H 0.933970 0.503980 0.789570 0.150 Uiso 1 1 calc R U . . .
C5 C 0.9128(6) 0.5214(10) 0.7008(10) 0.138(8) Uani 1 1 d . . . . .
H5 H 0.946887 0.536723 0.711479 0.166 Uiso 1 1 calc R U . . .
C6 C 0.8736(5) 0.5189(9) 0.6397(8) 0.129(7) Uani 1 1 d . . . . .
H6 H 0.881767 0.530521 0.609408 0.155 Uiso 1 1 calc R U . . .
C7 C 0.8430(5) 0.4642(6) 0.7817(5) 0.074(4) Uani 1 1 d D . . . .
C8 C 0.8827(12) 0.4345(15) 0.8839(14) 0.104(6) Uani 0.5 1 d D U P A 1
H8A H 0.857986 0.400195 0.871120 0.125 Uiso 0.5 1 calc R U P A 1
H8B H 0.869065 0.466691 0.898753 0.125 Uiso 0.5 1 calc R U P A 1
C9 C 0.9391(12) 0.4176(17) 0.9311(16) 0.151(10) Uani 0.5 1 d D U P A 1
H9A H 0.940406 0.402916 0.968227 0.226 Uiso 0.5 1 calc R U P A 1
H9B H 0.951457 0.386611 0.914264 0.226 Uiso 0.5 1 calc R U P A 1
H9C H 0.962414 0.452371 0.941591 0.226 Uiso 0.5 1 calc R U P A 1
C8B C 0.8810(12) 0.4641(17) 0.8963(12) 0.106(6) Uani 0.5 1 d D U P A 2
H8B1 H 0.862636 0.426343 0.893699 0.127 Uiso 0.5 1 calc R U P A 2
H8B2 H 0.857045 0.496426 0.893821 0.127 Uiso 0.5 1 calc R U P A 2
C9B C 0.9314(13) 0.4669(18) 0.9592(15) 0.147(10) Uani 0.5 1 d D U P A 2
H9B1 H 0.921951 0.463683 0.991043 0.221 Uiso 0.5 1 calc R U P A 2
H9B2 H 0.955248 0.434228 0.963607 0.221 Uiso 0.5 1 calc R U P A 2
H9B3 H 0.949628 0.504664 0.963729 0.221 Uiso 0.5 1 calc R U P A 2
C10 C 0.6498(4) 0.5737(5) 0.5532(5) 0.051(3) Uani 1 1 d . . . . .
C11 C 0.6275(3) 0.5238(5) 0.5651(4) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.5807(4) 0.5337(5) 0.5680(4) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.5616(4) 0.5908(5) 0.5610(5) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.530413 0.596963 0.563262 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5846(4) 0.6397(5) 0.5508(5) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.569969 0.678232 0.546254 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6309(4) 0.6297(6) 0.5476(5) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.648723 0.661789 0.541495 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5540(4) 0.4835(6) 0.5786(4) 0.050(3) Uani 1 1 d . . . . .
C17 C 0.4841(4) 0.4564(5) 0.5961(5) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.508935 0.432970 0.633126 0.062 Uiso 1 1 calc R U . . .
H17B H 0.465753 0.429308 0.560329 0.062 Uiso 1 1 calc R U . . .
C18 C 0.4432(4) 0.4891(6) 0.6061(6) 0.071(4) Uani 1 1 d . . . . .
H18A H 0.422241 0.460384 0.613974 0.107 Uiso 1 1 calc R U . . .
H18B H 0.462057 0.515781 0.641485 0.107 Uiso 1 1 calc R U . . .
H18C H 0.419116 0.512139 0.569096 0.107 Uiso 1 1 calc R U . . .
C19 C 0.6732(4) 0.4136(6) 0.4464(5) 0.051(3) Uani 1 1 d . . . . .
C20 C 0.6882(4) 0.3696(5) 0.4896(5) 0.051(3) Uani 1 1 d . . . . .
C21 C 0.6818(4) 0.3113(6) 0.4715(5) 0.050(3) Uani 1 1 d . . . . .
C22 C 0.6630(4) 0.2973(6) 0.4088(6) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.660308 0.257177 0.396283 0.073 Uiso 1 1 calc R U . . .
C23 C 0.6488(4) 0.3417(7) 0.3665(6) 0.067(4) Uani 1 1 d . . . . .
H23 H 0.635061 0.332028 0.324404 0.080 Uiso 1 1 calc R U . . .
C24 C 0.6541(4) 0.4006(6) 0.3837(5) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.645098 0.431320 0.354362 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6974(4) 0.2618(6) 0.5151(6) 0.056(3) Uani 1 1 d . . . . .
C26 C 0.6958(4) 0.1584(6) 0.5314(6) 0.067(4) Uani 1 1 d . . . . .
H26A H 0.735256 0.153773 0.556288 0.081 Uiso 1 1 calc R U . . .
H26B H 0.682409 0.164868 0.559815 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6714(5) 0.1053(6) 0.4945(7) 0.091(4) Uani 1 1 d . . . . .
H27A H 0.680417 0.071043 0.521877 0.137 Uiso 1 1 calc R U . . .
H27B H 0.632285 0.110178 0.470242 0.137 Uiso 1 1 calc R U . . .
H27C H 0.684950 0.099122 0.466727 0.137 Uiso 1 1 calc R U . . .
C28 C 0.7917(4) 0.2920(5) 0.7968(5) 0.066(3) Uani 1 1 d . . . . .
C29 C 0.7979(4) 0.3136(5) 0.7469(5) 0.057(3) Uani 1 1 d . . . . .
C30 C 0.8480(4) 0.3153(6) 0.7570(6) 0.069(4) Uani 1 1 d . . . . .
C31 C 0.8923(4) 0.3009(6) 0.8128(7) 0.083(4) Uani 1 1 d . . . . .
H31 H 0.927188 0.303882 0.818505 0.100 Uiso 1 1 calc R U . . .
C32 C 0.8860(5) 0.2820(6) 0.8609(7) 0.089(5) Uani 1 1 d . . . . .
H32 H 0.916345 0.272334 0.899886 0.106 Uiso 1 1 calc R U . . .
C33 C 0.8343(5) 0.2776(6) 0.8509(6) 0.078(4) Uani 1 1 d . . . . .
H33 H 0.829460 0.264008 0.883190 0.094 Uiso 1 1 calc R U . . .
C34 C 0.8563(4) 0.3349(6) 0.7035(7) 0.081(4) Uani 1 1 d D . . . .
C35 C 0.9133(10) 0.3467(13) 0.6642(12) 0.084(5) Uani 0.5 1 d D U P B 1
H35A H 0.928787 0.386860 0.670090 0.101 Uiso 0.5 1 calc R U P B 1
H35B H 0.879782 0.343601 0.623396 0.101 Uiso 0.5 1 calc R U P B 1
C36 C 0.9524(11) 0.2990(13) 0.6753(16) 0.105(9) Uani 0.5 1 d D U P B 1
H36A H 0.963760 0.302181 0.645133 0.158 Uiso 0.5 1 calc R U P B 1
H36B H 0.983704 0.302961 0.717046 0.158 Uiso 0.5 1 calc R U P B 1
H36C H 0.935483 0.260393 0.671099 0.158 Uiso 0.5 1 calc R U P B 1
C35B C 0.9226(10) 0.3753(12) 0.6884(13) 0.083(5) Uani 0.5 1 d D U P B 2
H35C H 0.943200 0.411750 0.708329 0.099 Uiso 0.5 1 calc R U P B 2
H35D H 0.888641 0.387721 0.651283 0.099 Uiso 0.5 1 calc R U P B 2
C36B C 0.9537(12) 0.3406(15) 0.6671(15) 0.106(8) Uani 0.5 1 d D U P B 2
H36D H 0.959629 0.364931 0.639093 0.158 Uiso 0.5 1 calc R U P B 2
H36E H 0.988438 0.329172 0.702809 0.158 Uiso 0.5 1 calc R U P B 2
H36F H 0.933569 0.305007 0.645439 0.158 Uiso 0.5 1 calc R U P B 2
C37 C 0.6278(4) 0.2215(5) 0.6185(5) 0.050(3) Uani 1 1 d . . . . .
C38 C 0.6154(3) 0.2720(5) 0.5793(5) 0.044(3) Uani 1 1 d . . . . .
C39 C 0.5788(3) 0.2644(5) 0.5162(5) 0.047(3) Uani 1 1 d . . . . .
C40 C 0.5545(4) 0.2100(6) 0.4952(5) 0.054(3) Uani 1 1 d . . . . .
H40 H 0.527976 0.205667 0.452737 0.065 Uiso 1 1 calc R U . . .
C41 C 0.5673(4) 0.1626(6) 0.5331(6) 0.068(4) Uani 1 1 d . . . . .
H41 H 0.550905 0.125377 0.516613 0.082 Uiso 1 1 calc R U . . .
C42 C 0.6041(4) 0.1680(6) 0.5959(6) 0.063(3) Uani 1 1 d . . . . .
H42 H 0.612594 0.134981 0.622621 0.076 Uiso 1 1 calc R U . . .
C43 C 0.5643(4) 0.3151(6) 0.4733(5) 0.052(3) Uani 1 1 d . . . . .
C44 C 0.5191(4) 0.3475(6) 0.3686(5) 0.065(3) Uani 1 1 d . U . . .
H44A H 0.510241 0.384335 0.382618 0.078 Uiso 1 1 calc R U . . .
H44B H 0.550586 0.355151 0.364406 0.078 Uiso 1 1 calc R U . . .
C45 C 0.4739(6) 0.3283(7) 0.3104(6) 0.112(5) Uani 1 1 d . U . . .
H45A H 0.464623 0.359179 0.279328 0.168 Uiso 1 1 calc R U . . .
H45B H 0.483283 0.291850 0.297217 0.168 Uiso 1 1 calc R U . . .
H45C H 0.443137 0.320890 0.315340 0.168 Uiso 1 1 calc R U . . .
C46 C 0.6184(4) 0.3768(6) 0.7316(5) 0.055(3) Uani 1 1 d . . . . .
C47 C 0.6463(4) 0.4212(5) 0.7216(4) 0.052(3) Uani 1 1 d . . . . .
C48 C 0.6365(4) 0.4808(6) 0.7294(4) 0.053(3) Uani 1 1 d . . . . .
C49 C 0.5986(4) 0.4920(6) 0.7483(5) 0.068(4) Uani 1 1 d . . . . .
H49 H 0.590627 0.531569 0.753454 0.082 Uiso 1 1 calc R U . . .
C50 C 0.5736(5) 0.4459(8) 0.7591(6) 0.087(5) Uani 1 1 d . . . . .
H50 H 0.548817 0.454492 0.771830 0.105 Uiso 1 1 calc R U . . .
C51 C 0.5835(4) 0.3873(7) 0.7522(5) 0.066(3) Uani 1 1 d . . . . .
H51 H 0.566986 0.355756 0.761104 0.079 Uiso 1 1 calc R U . . .
C52 C 0.6651(4) 0.5302(6) 0.7221(5) 0.059(3) Uani 1 1 d . . . . .
C53 C 0.6814(5) 0.6339(6) 0.7314(6) 0.073(4) Uani 1 1 d . . . . .
H53A H 0.659800 0.670155 0.723806 0.088 Uiso 1 1 calc R U . . .
H53B H 0.688210 0.629640 0.697130 0.088 Uiso 1 1 calc R U . . .
C54 C 0.7332(4) 0.6410(6) 0.7895(6) 0.082(4) Uani 1 1 d . . . . .
H54A H 0.751819 0.675838 0.786616 0.123 Uiso 1 1 calc R U . . .
H54B H 0.726823 0.646297 0.823668 0.123 Uiso 1 1 calc R U . . .
H54C H 0.755262 0.605740 0.796965 0.123 Uiso 1 1 calc R U . . .
O55 O 0.6818(5) 0.3459(7) 0.9306(6) 0.151(4) Uani 1 1 d D U . . .
O60 O 0.6330(5) 0.2434(6) 0.9630(6) 0.147(4) Uani 1 1 d D U . . .
O65 O 0.7396(5) 0.2167(6) 0.9504(7) 0.162(4) Uani 1 1 d D U . . .
N57 N 0.7331(7) 0.4107(8) 0.9138(8) 0.150(5) Uani 1 1 d D U . . .
N62 N 0.5454(6) 0.2734(8) 0.9140(7) 0.128(4) Uani 1 1 d D U . . .
N67 N 0.6917(7) 0.1750(8) 0.8491(9) 0.143(5) Uani 1 1 d D U . . .
Li4 Li 0.7007(14) 0.2741(18) 0.9710(18) 0.147(6) Uani 1 1 d . U . . .
C56 C 0.6930(8) 0.4020(10) 0.9178(10) 0.162(5) Uani 1 1 d D U . . .
H56 H 0.669641 0.433930 0.912078 0.194 Uiso 1 1 calc R U . . .
C58 C 0.7676(9) 0.3710(11) 0.9099(12) 0.218(9) Uani 1 1 d D U . . .
H58A H 0.758259 0.330547 0.914935 0.328 Uiso 1 1 calc R U . . .
H58B H 0.804655 0.379515 0.942506 0.328 Uiso 1 1 calc R U . . .
H58C H 0.764360 0.374736 0.869545 0.328 Uiso 1 1 calc R U . . .
C59 C 0.7466(8) 0.4669(9) 0.9021(9) 0.160(7) Uani 1 1 d D U . . .
H59A H 0.715081 0.492769 0.885110 0.241 Uiso 1 1 calc R U . . .
H59B H 0.758474 0.463227 0.872475 0.241 Uiso 1 1 calc R U . . .
H59C H 0.775565 0.483769 0.940720 0.241 Uiso 1 1 calc R U . . .
C61 C 0.5800(8) 0.2418(10) 0.9518(10) 0.156(5) Uani 1 1 d D U . . .
H61 H 0.571619 0.215219 0.974633 0.187 Uiso 1 1 calc R U . . .
C63 C 0.5656(9) 0.3096(10) 0.8837(10) 0.182(8) Uani 1 1 d D U . . .
H63A H 0.604707 0.312705 0.909787 0.273 Uiso 1 1 calc R U . . .
H63B H 0.549646 0.349159 0.876496 0.273 Uiso 1 1 calc R U . . .
H63C H 0.556152 0.291594 0.844117 0.273 Uiso 1 1 calc R U . . .
C64 C 0.4943(5) 0.2834(7) 0.8993(8) 0.111(5) Uani 1 1 d D U . . .
H64A H 0.469708 0.274298 0.855563 0.167 Uiso 1 1 calc R U . . .
H64B H 0.490257 0.325008 0.906972 0.167 Uiso 1 1 calc R U . . .
H64C H 0.485915 0.258085 0.924603 0.167 Uiso 1 1 calc R U . . .
C66 C 0.7293(9) 0.1754(10) 0.9041(10) 0.161(5) Uani 1 1 d D U . . .
H66 H 0.754059 0.143570 0.916092 0.193 Uiso 1 1 calc R U . . .
C68 C 0.6522(8) 0.2196(9) 0.8247(9) 0.159(7) Uani 1 1 d D U . . .
H68A H 0.632068 0.218961 0.845978 0.239 Uiso 1 1 calc R U . . .
H68B H 0.627641 0.212501 0.780569 0.239 Uiso 1 1 calc R U . . .
H68C H 0.669434 0.258258 0.830599 0.239 Uiso 1 1 calc R U . . .
C69 C 0.6958(7) 0.1368(8) 0.8083(7) 0.136(6) Uani 1 1 d D U . . .
H69A H 0.724564 0.108107 0.831683 0.203 Uiso 1 1 calc R U . . .
H69B H 0.703862 0.159699 0.781190 0.203 Uiso 1 1 calc R U . . .
H69C H 0.661712 0.115756 0.783277 0.203 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 '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
O1 Ti1 O5 91.8(4) . .
O1 Ti1 O9 92.6(3) . .
O5 Ti1 O9 95.9(3) . .
O1 Ti1 O10 105.5(3) . .
O5 Ti1 O10 161.9(3) . .
O9 Ti1 O10 78.6(3) . .
O1 Ti1 O2 80.3(3) . .
O5 Ti1 O2 102.1(3) . .
O9 Ti1 O2 160.8(3) . .
O10 Ti1 O2 86.1(3) . .
O1 Ti1 O6 161.9(3) . .
O5 Ti1 O6 79.4(3) . .
O9 Ti1 O6 104.0(3) . .
O10 Ti1 O6 85.2(3) . .
O2 Ti1 O6 86.0(3) . .
O1 Ti1 Li1 108.4(4) . .
O5 Ti1 Li1 95.2(4) . .
O9 Ti1 Li1 155.9(4) . .
O10 Ti1 Li1 84.3(4) . .
O2 Ti1 Li1 28.7(3) . .
O6 Ti1 Li1 57.3(3) . .
O1 Ti1 Li2 157.6(4) . .
O5 Ti1 Li2 107.8(4) . .
O9 Ti1 Li2 96.0(4) . .
O10 Ti1 Li2 56.4(4) . .
O2 Ti1 Li2 85.0(4) . .
O6 Ti1 Li2 28.8(4) . .
Li1 Ti1 Li2 60.2(4) . .
O1 Ti1 Li3 97.4(4) . .
O5 Ti1 Li3 156.2(4) . .
O9 Ti1 Li3 105.5(4) . .
O10 Ti1 Li3 27.8(4) . .
O2 Ti1 Li3 58.4(4) . .
O6 Ti1 Li3 85.3(4) . .
Li1 Ti1 Li3 61.1(4) . .
Li2 Ti1 Li3 60.4(4) . .
O17 Ti2 O13 92.7(4) . .
O17 Ti2 O21 91.3(3) . .
O13 Ti2 O21 96.2(3) . .
O17 Ti2 O22 161.1(3) . .
O13 Ti2 O22 104.2(3) . .
O21 Ti2 O22 78.8(3) . .
O17 Ti2 O14 106.0(3) . .
O13 Ti2 O14 78.0(3) . .
O21 Ti2 O14 161.9(3) . .
O22 Ti2 O14 86.0(3) . .
O17 Ti2 O18 79.2(3) . .
O13 Ti2 O18 160.6(3) . .
O21 Ti2 O18 101.5(3) . .
O22 Ti2 O18 87.0(3) . .
O14 Ti2 O18 87.3(3) . .
O17 Ti2 Li2 107.5(4) . .
O13 Ti2 Li2 156.6(4) . .
O21 Ti2 Li2 95.1(4) . .
O22 Ti2 Li2 58.2(4) . .
O14 Ti2 Li2 84.9(4) . .
O18 Ti2 Li2 28.9(4) . .
O17 Ti2 Li3 97.2(4) . .
O13 Ti2 Li3 106.2(4) . .
O21 Ti2 Li3 155.6(4) . .
O22 Ti2 Li3 86.3(4) . .
O14 Ti2 Li3 29.2(4) . .
O18 Ti2 Li3 58.2(4) . .
Li2 Ti2 Li3 60.5(4) . .
C1 O1 Ti1 118.7(7) . .
C2 O2 Li1 121.6(9) . .
C2 O2 Ti1 114.3(8) . .
Li1 O2 Ti1 120.9(6) . .
C7 O3 Li1 128.3(10) . .
C7 O4 C8 110(2) . .
C7 O4B C8B 123(2) . .
C10 O5 Ti1 118.2(7) . .
C11 O6 Li2 123.9(8) . .
C11 O6 Ti1 113.6(6) . .
Li2 O6 Ti1 120.6(6) . .
C16 O7 Li2 126.4(9) . .
C16 O8 C17 115.5(9) . .
C19 O9 Ti1 117.7(7) . .
C20 O10 Li3 120.6(9) . .
C20 O10 Ti1 113.6(7) . .
Li3 O10 Ti1 122.9(7) . .
C25 O11 Li3 126.1(11) . .
C25 O12 C26 116.9(9) . .
C28 O13 Ti2 120.8(7) . .
C29 O14 Li3 120.4(8) . .
C29 O14 Ti2 116.5(7) . .
Li3 O14 Ti2 120.5(6) . .
C34 O15 Li3 131.2(12) . .
C34 O16 C35 114.1(19) . .
C34 O16B C35B 113.8(19) . .
C37 O17 Ti2 119.0(7) . .
C38 O18 Li2 122.7(8) . .
C38 O18 Ti2 113.5(6) . .
Li2 O18 Ti2 120.2(7) . .
C43 O19 Li2 127.5(10) . .
C43 O20 C44 114.2(9) . .
C46 O21 Ti2 118.2(7) . .
C47 O22 Li1 123.1(9) . .
C47 O22 Ti2 114.2(7) . .
Li1 O22 Ti2 121.7(6) . .
C52 O23 Li1 128.9(10) . .
C52 O24 C53 118.2(9) . .
O2 Li1 O3 94.3(8) . .
O2 Li1 O23 114.0(11) . .
O3 Li1 O23 101.7(9) . .
O2 Li1 O22 139.0(10) . .
O3 Li1 O22 110.5(10) . .
O23 Li1 O22 93.1(8) . .
O2 Li1 Ti1 30.4(4) . .
O3 Li1 Ti1 124.5(8) . .
O23 Li1 Ti1 101.2(8) . .
O22 Li1 Ti1 117.9(7) . .
O2 Li1 Li2 86.2(7) . .
O3 Li1 Li2 156.4(10) . .
O23 Li1 Li2 99.5(7) . .
O22 Li1 Li2 58.1(6) . .
Ti1 Li1 Li2 59.9(4) . .
O2 Li1 Li3 57.5(6) . .
O3 Li1 Li3 100.7(8) . .
O23 Li1 Li3 156.6(9) . .
O22 Li1 Li3 85.2(7) . .
Ti1 Li1 Li3 59.9(5) . .
Li2 Li1 Li3 59.9(5) . .
O19 Li2 O6 111.5(10) . .
O19 Li2 O18 93.2(9) . .
O6 Li2 O18 140.3(9) . .
O19 Li2 O7 102.6(7) . .
O6 Li2 O7 93.9(9) . .
O18 Li2 O7 111.1(10) . .
O19 Li2 Ti1 99.2(7) . .
O6 Li2 Ti1 30.6(4) . .
O18 Li2 Ti1 118.0(7) . .
O7 Li2 Ti1 124.4(9) . .
O19 Li2 Ti2 124.0(9) . .
O6 Li2 Ti2 117.6(7) . .
O18 Li2 Ti2 30.9(4) . .
O7 Li2 Ti2 99.3(7) . .
Ti1 Li2 Ti2 109.4(4) . .
O19 Li2 Li1 155.8(9) . .
O6 Li2 Li1 57.1(6) . .
O18 Li2 Li1 87.6(7) . .
O7 Li2 Li1 99.6(8) . .
Ti1 Li2 Li1 59.8(4) . .
Ti2 Li2 Li1 60.6(4) . .
O19 Li2 Li3 99.4(8) . .
O6 Li2 Li3 86.8(7) . .
O18 Li2 Li3 57.8(6) . .
O7 Li2 Li3 156.0(9) . .
Ti1 Li2 Li3 60.3(5) . .
Ti2 Li2 Li3 59.9(4) . .
Li1 Li2 Li3 60.9(5) . .
O11 Li3 O15 109.2(9) . .
O11 Li3 O10 96.4(9) . .
O15 Li3 O10 111.1(11) . .
O11 Li3 O14 110.2(11) . .
O15 Li3 O14 93.3(9) . .
O10 Li3 O14 135.6(10) . .
O11 Li3 C25 21.0(4) . .
O15 Li3 C25 113.1(8) . .
O10 Li3 C25 75.7(7) . .
O14 Li3 C25 128.7(10) . .
O11 Li3 Ti2 96.0(8) . .
O15 Li3 Ti2 123.6(9) . .
O10 Li3 Ti2 115.2(7) . .
O14 Li3 Ti2 30.4(4) . .
C25 Li3 Ti2 108.1(6) . .
O11 Li3 Ti1 125.7(8) . .
O15 Li3 Ti1 96.4(8) . .
O10 Li3 Ti1 29.3(4) . .
O14 Li3 Ti1 115.3(8) . .
C25 Li3 Ti1 104.8(6) . .
Ti2 Li3 Ti1 108.5(5) . .
O11 Li3 Li2 97.9(7) . .
O15 Li3 Li2 151.5(10) . .
O10 Li3 Li2 55.7(6) . .
O14 Li3 Li2 85.1(7) . .
C25 Li3 Li2 89.3(6) . .
Ti2 Li3 Li2 59.6(4) . .
Ti1 Li3 Li2 59.4(5) . .
O11 Li3 Li1 152.3(9) . .
O15 Li3 Li1 96.4(8) . .
O10 Li3 Li1 83.6(7) . .
O14 Li3 Li1 56.4(6) . .
C25 Li3 Li1 148.4(7) . .
Ti2 Li3 Li1 59.9(4) . .
Ti1 Li3 Li1 58.9(5) . .
Li2 Li3 Li1 59.2(5) . .
O1 C1 C6 128.7(15) . .
O1 C1 C2 114.1(10) . .
C6 C1 C2 117.2(14) . .
O2 C2 C3 127.8(12) . .
O2 C2 C1 111.8(11) . .
C3 C2 C1 120.3(11) . .
C2 C3 C4 118.8(15) . .
C2 C3 C7 120.0(10) . .
C4 C3 C7 121.0(14) . .
C5 C4 C3 118.9(16) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C6 C5 C4 123.4(15) . .
C6 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C5 C6 C1 121.2(17) . .
C5 C6 H6 119.4 . .
C1 C6 H6 119.4 . .
O3 C7 O4 126(2) . .
O3 C7 O4B 119.0(19) . .
O3 C7 C3 125.7(11) . .
O4 C7 C3 107.5(19) . .
O4B C7 C3 115.1(19) . .
O4 C8 C9 99(3) . .
O4 C8 H8A 111.9 . .
C9 C8 H8A 111.9 . .
O4 C8 H8B 111.9 . .
C9 C8 H8B 111.9 . .
H8A C8 H8B 109.6 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O4B C8B C9B 119(3) . .
O4B C8B H8B1 107.6 . .
C9B C8B H8B1 107.6 . .
O4B C8B H8B2 107.6 . .
C9B C8B H8B2 107.6 . .
H8B1 C8B H8B2 107.1 . .
C8B C9B H9B1 109.5 . .
C8B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C8B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C15 C10 O5 124.0(10) . .
C15 C10 C11 124.2(10) . .
O5 C10 C11 111.6(9) . .
O6 C11 C10 116.6(9) . .
O6 C11 C12 127.1(10) . .
C10 C11 C12 116.3(9) . .
C13 C12 C11 118.4(10) . .
C13 C12 C16 121.9(9) . .
C11 C12 C16 119.7(9) . .
C12 C13 C14 124.7(10) . .
C12 C13 H13 117.6 . .
C14 C13 H13 117.6 . .
C13 C14 C15 116.8(11) . .
C13 C14 H14 121.6 . .
C15 C14 H14 121.6 . .
C10 C15 C14 119.4(11) . .
C10 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
O7 C16 O8 121.9(10) . .
O7 C16 C12 127.5(9) . .
O8 C16 C12 110.5(10) . .
O8 C17 C18 105.7(9) . .
O8 C17 H17A 110.6 . .
C18 C17 H17A 110.6 . .
O8 C17 H17B 110.6 . .
C18 C17 H17B 110.6 . .
H17A C17 H17B 108.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O9 C19 C20 115.5(10) . .
O9 C19 C24 122.9(11) . .
C20 C19 C24 121.6(12) . .
O10 C20 C19 114.3(11) . .
O10 C20 C21 126.0(11) . .
C19 C20 C21 119.7(11) . .
C20 C21 C22 119.5(11) . .
C20 C21 C25 122.9(11) . .
C22 C21 C25 117.4(12) . .
C23 C22 C21 119.8(12) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 121.3(12) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C23 C24 C19 117.9(12) . .
C23 C24 H24 121.0 . .
C19 C24 H24 121.0 . .
O11 C25 O12 119.4(11) . .
O11 C25 C21 125.3(12) . .
O12 C25 C21 115.3(11) . .
O11 C25 Li3 32.8(7) . .
O12 C25 Li3 152.1(10) . .
C21 C25 Li3 92.4(9) . .
C27 C26 O12 108.3(11) . .
C27 C26 H26A 110.0 . .
O12 C26 H26A 110.0 . .
C27 C26 H26B 110.0 . .
O12 C26 H26B 110.0 . .
H26A C26 H26B 108.4 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C33 C28 O13 127.0(13) . .
C33 C28 C29 120.7(12) . .
O13 C28 C29 112.3(9) . .
O14 C29 C30 130.6(12) . .
O14 C29 C28 112.3(10) . .
C30 C29 C28 117.1(10) . .
C29 C30 C31 122.7(13) . .
C29 C30 C34 118.8(10) . .
C31 C30 C34 118.5(11) . .
C30 C31 C32 119.6(12) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C31 C32 C33 118.8(12) . .
C31 C32 H32 120.6 . .
C33 C32 H32 120.6 . .
C28 C33 C32 121.0(14) . .
C28 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
O15 C34 O16 120.0(17) . .
O15 C34 O16B 129.6(17) . .
O15 C34 C30 123.1(11) . .
O16 C34 C30 115.4(14) . .
O16B C34 C30 106.2(14) . .
O16 C35 C36 93(2) . .
O16 C35 H35A 113.1 . .
C36 C35 H35A 113.1 . .
O16 C35 H35B 113.1 . .
C36 C35 H35B 113.1 . .
H35A C35 H35B 110.4 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O16B C35B C36B 119(2) . .
O16B C35B H35C 107.5 . .
C36B C35B H35C 107.4 . .
O16B C35B H35D 107.5 . .
C36B C35B H35D 107.5 . .
H35C C35B H35D 107.0 . .
C35B C36B H36D 109.5 . .
C35B C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C35B C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
C42 C37 O17 126.4(11) . .
C42 C37 C38 121.6(11) . .
O17 C37 C38 112.0(10) . .
O18 C38 C39 127.2(10) . .
O18 C38 C37 115.1(9) . .
C39 C38 C37 117.7(10) . .
C40 C39 C38 119.1(10) . .
C40 C39 C43 120.7(10) . .
C38 C39 C43 120.1(10) . .
C41 C40 C39 122.1(11) . .
C41 C40 H40 118.9 . .
C39 C40 H40 118.9 . .
C40 C41 C42 120.5(12) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C37 C42 C41 118.9(12) . .
C37 C42 H42 120.6 . .
C41 C42 H42 120.6 . .
O19 C43 O20 121.4(11) . .
O19 C43 C39 125.7(11) . .
O20 C43 C39 112.8(10) . .
C45 C44 O20 106.5(10) . .
C45 C44 H44A 110.4 . .
O20 C44 H44A 110.4 . .
C45 C44 H44B 110.4 . .
O20 C44 H44B 110.4 . .
H44A C44 H44B 108.6 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O21 C46 C51 122.5(12) . .
O21 C46 C47 113.7(10) . .
C51 C46 C47 123.7(13) . .
O22 C47 C46 114.8(11) . .
O22 C47 C48 126.2(10) . .
C46 C47 C48 118.9(10) . .
C47 C48 C49 117.4(11) . .
C47 C48 C52 122.8(10) . .
C49 C48 C52 119.7(11) . .
C50 C49 C48 120.6(12) . .
C50 C49 H49 119.7 . .
C48 C49 H49 119.7 . .
C49 C50 C51 122.2(12) . .
C49 C50 H50 118.9 . .
C51 C50 H50 118.9 . .
C46 C51 C50 117.0(13) . .
C46 C51 H51 121.5 . .
C50 C51 H51 121.5 . .
O23 C52 O24 119.7(12) . .
O23 C52 C48 125.1(12) . .
O24 C52 C48 115.3(10) . .
O24 C53 C54 113.7(11) . .
O24 C53 H53A 108.8 . .
C54 C53 H53A 108.8 . .
O24 C53 H53B 108.8 . .
C54 C53 H53B 108.8 . .
H53A C53 H53B 107.7 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 O55 Li4 153.4(19) . .
C61 O60 Li4 160.6(17) . .
C66 O65 Li4 130.4(17) . 7_657
C66 O65 Li4 139.3(18) . .
Li4 O65 Li4 89.4(17) 7_657 .
C56 N57 C58 130(2) . .
C56 N57 C59 122.6(19) . .
C58 N57 C59 106.2(19) . .
C61 N62 C64 131.9(19) . .
C61 N62 C63 111.0(19) . .
C64 N62 C63 116.9(18) . .
C66 N67 C69 117.9(16) . .
C66 N67 C68 122(2) . .
C69 N67 C68 118.6(19) . .
O55 Li4 O65 110(2) . 7_657
O55 Li4 O65 119(2) . .
O65 Li4 O65 90.6(17) 7_657 .
O55 Li4 O60 104.7(17) . .
O65 Li4 O60 118(2) 7_657 .
O65 Li4 O60 115(2) . .
O55 Li4 Li4 126(3) . 7_657
O65 Li4 Li4 46.9(13) 7_657 7_657
O65 Li4 Li4 43.7(11) . 7_657
O60 Li4 Li4 129(3) . 7_657
N57 C56 O55 121(2) . .
N57 C56 H56 119.7 . .
O55 C56 H56 119.7 . .
N57 C58 H58A 109.5 . .
N57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N57 C59 H59A 109.5 . .
N57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N62 C61 O60 121(2) . .
N62 C61 H61 119.3 . .
O60 C61 H61 119.3 . .
N62 C63 H63A 109.5 . .
N62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N62 C64 H64A 109.5 . .
N62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N67 C66 O65 128(2) . .
N67 C66 H66 115.8 . .
O65 C66 H66 115.8 . .
N67 C68 H68A 109.5 . .
N67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N67 C69 H69A 109.5 . .
N67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.880(7) .
Ti1 O5 1.891(8) .
Ti1 O9 1.919(8) .
Ti1 O10 2.021(8) .
Ti1 O2 2.024(7) .
Ti1 O6 2.033(6) .
Ti1 Li1 3.430(19) .
Ti1 Li2 3.434(19) .
Ti1 Li3 3.46(2) .
Ti2 O17 1.878(8) .
Ti2 O13 1.899(7) .
Ti2 O21 1.910(7) .
Ti2 O22 2.009(8) .
Ti2 O14 2.021(7) .
Ti2 O18 2.043(7) .
Ti2 Li2 3.439(18) .
Ti2 Li3 3.447(19) .
O1 C1 1.322(14) .
O2 C2 1.338(12) .
O2 Li1 1.92(2) .
O3 C7 1.196(14) .
O3 Li1 1.922(18) .
O4 C7 1.363(17) .
O4 C8 1.475(19) .
O4B C7 1.367(17) .
O4B C8B 1.492(18) .
O5 C10 1.381(11) .
O6 C11 1.310(11) .
O6 Li2 1.92(2) .
O7 C16 1.201(12) .
O7 Li2 1.944(19) .
O8 C16 1.337(11) .
O8 C17 1.472(12) .
O9 C19 1.321(13) .
O10 C20 1.349(12) .
O10 Li3 1.92(2) .
O11 C25 1.239(13) .
O11 Li3 1.87(2) .
O12 C25 1.329(13) .
O12 C26 1.461(14) .
O13 C28 1.342(13) .
O14 C29 1.340(11) .
O14 Li3 1.95(2) .
O15 C34 1.192(14) .
O15 Li3 1.886(19) .
O16 C34 1.357(16) .
O16 C35 1.444(18) .
O16B C34 1.360(16) .
O16B C35B 1.432(18) .
O17 C37 1.367(12) .
O18 C38 1.319(11) .
O18 Li2 1.92(2) .
O19 C43 1.207(12) .
O19 Li2 1.92(2) .
O20 C43 1.373(12) .
O20 C44 1.468(13) .
O21 C46 1.334(13) .
O22 C47 1.332(12) .
O22 Li1 1.97(2) .
O23 C52 1.215(12) .
O23 Li1 1.94(2) .
O24 C52 1.339(13) .
O24 C53 1.432(13) .
Li1 Li2 3.44(2) .
Li1 Li3 3.51(3) .
Li2 Li3 3.47(2) .
Li3 C25 2.79(2) .
C1 C6 1.375(16) .
C1 C2 1.482(18) .
C2 C3 1.412(17) .
C3 C4 1.417(18) .
C3 C7 1.484(19) .
C4 C5 1.38(2) .
C4 H4 0.9500 .
C5 C6 1.37(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C8 C9 1.497(19) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C8B C9B 1.509(19) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C10 C15 1.356(14) .
C10 C11 1.411(14) .
C11 C12 1.418(12) .
C12 C13 1.378(14) .
C12 C16 1.476(15) .
C13 C14 1.384(15) .
C13 H13 0.9500 .
C14 C15 1.409(14) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C17 C18 1.529(13) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.373(15) .
C19 C24 1.414(15) .
C20 C21 1.374(15) .
C21 C22 1.424(14) .
C21 C25 1.469(15) .
C22 C23 1.367(16) .
C22 H22 0.9500 .
C23 C24 1.383(16) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C26 C27 1.458(16) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C33 1.328(14) .
C28 C29 1.451(16) .
C29 C30 1.344(15) .
C30 C31 1.372(15) .
C30 C34 1.558(19) .
C31 C32 1.390(19) .
C31 H31 0.9500 .
C32 C33 1.395(17) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C35 C36 1.485(18) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C35B C36B 1.494(18) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
C37 C42 1.363(15) .
C37 C38 1.430(14) .
C38 C39 1.400(13) .
C39 C40 1.380(14) .
C39 C43 1.483(15) .
C40 C41 1.357(15) .
C40 H40 0.9500 .
C41 C42 1.390(16) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C44 C45 1.444(15) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C51 1.381(15) .
C46 C47 1.394(15) .
C47 C48 1.411(15) .
C48 C49 1.435(14) .
C48 C52 1.460(16) .
C49 C50 1.376(18) .
C49 H49 0.9500 .
C50 C51 1.385(19) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C53 C54 1.472(15) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O55 C56 1.387(17) .
O55 Li4 1.84(4) .
O60 C61 1.418(17) .
O60 Li4 2.00(4) .
O65 C66 1.405(17) .
O65 Li4 1.86(4) 7_657
O65 Li4 1.96(4) .
N57 C56 1.240(16) .
N57 C58 1.389(14) .
N57 C59 1.403(14) .
N62 C61 1.201(16) .
N62 C64 1.353(13) .
N62 C63 1.438(14) .
N67 C66 1.248(17) .
N67 C69 1.400(14) .
N67 C68 1.408(13) .
Li4 Li4 2.69(7) 7_657
C56 H56 0.9500 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C61 H61 0.9500 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C66 H66 0.9500 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Ti1 O1 C1 94.5(10) . .
O9 Ti1 O1 C1 -169.6(10) . .
O10 Ti1 O1 C1 -90.7(10) . .
O2 Ti1 O1 C1 -7.5(10) . .
O6 Ti1 O1 C1 34.0(17) . .
Li1 Ti1 O1 C1 -1.6(11) . .
Li2 Ti1 O1 C1 -57.1(16) . .
Li3 Ti1 O1 C1 -63.6(10) . .
O1 Ti1 O5 C10 -171.2(7) . .
O9 Ti1 O5 C10 96.1(7) . .
O10 Ti1 O5 C10 25.1(14) . .
O2 Ti1 O5 C10 -90.7(7) . .
O6 Ti1 O5 C10 -7.1(7) . .
Li1 Ti1 O5 C10 -62.5(7) . .
Li2 Ti1 O5 C10 -2.1(8) . .
Li3 Ti1 O5 C10 -58.0(12) . .
O17 Ti2 O13 C28 101.3(9) . .
O21 Ti2 O13 C28 -167.1(9) . .
O22 Ti2 O13 C28 -87.1(9) . .
O14 Ti2 O13 C28 -4.5(8) . .
O18 Ti2 O13 C28 37.0(16) . .
Li2 Ti2 O13 C28 -48.6(15) . .
Li3 Ti2 O13 C28 3.1(10) . .
O13 Ti2 O17 C37 -172.7(7) . .
O21 Ti2 O17 C37 91.0(7) . .
O22 Ti2 O17 C37 33.4(14) . .
O14 Ti2 O17 C37 -94.5(7) . .
O18 Ti2 O17 C37 -10.4(7) . .
Li2 Ti2 O17 C37 -4.8(8) . .
Li3 Ti2 O17 C37 -66.0(7) . .
C25 O11 Li3 O15 -104.6(12) . .
C25 O11 Li3 O10 10.4(13) . .
C25 O11 Li3 O14 154.2(9) . .
C25 O11 Li3 Ti2 126.6(8) . .
C25 O11 Li3 Ti1 8.7(14) . .
C25 O11 Li3 Li2 66.5(11) . .
C25 O11 Li3 Li1 99(2) . .
C34 O15 Li3 O11 -100.8(15) . .
C34 O15 Li3 O10 154.1(12) . .
C34 O15 Li3 O14 11.9(17) . .
C34 O15 Li3 C25 -123.0(13) . .
C34 O15 Li3 Ti2 10.5(19) . .
C34 O15 Li3 Ti1 127.8(13) . .
C34 O15 Li3 Li2 98(2) . .
C34 O15 Li3 Li1 68.5(15) . .
Ti1 O1 C1 C6 -172.0(14) . .
Ti1 O1 C1 C2 5.7(16) . .
Li1 O2 C2 C3 15(2) . .
Ti1 O2 C2 C3 175.4(12) . .
Li1 O2 C2 C1 -167.2(11) . .
Ti1 O2 C2 C1 -7.3(14) . .
O1 C1 C2 O2 1.5(18) . .
C6 C1 C2 O2 179.4(14) . .
O1 C1 C2 C3 179.0(12) . .
C6 C1 C2 C3 -3(2) . .
O2 C2 C3 C4 -179.0(14) . .
C1 C2 C3 C4 4(2) . .
O2 C2 C3 C7 -3(2) . .
C1 C2 C3 C7 179.4(13) . .
C2 C3 C4 C5 -1(3) . .
C7 C3 C4 C5 -176.8(17) . .
C3 C4 C5 C6 -2(3) . .
C4 C5 C6 C1 3(3) . .
O1 C1 C6 C5 177.2(17) . .
C2 C1 C6 C5 0(3) . .
Li1 O3 C7 O4 -171(2) . .
Li1 O3 C7 O4B 170.1(19) . .
Li1 O3 C7 C3 -4(2) . .
C8 O4 C7 O3 -9(4) . .
C8 O4 C7 C3 -178(2) . .
C8B O4B C7 O3 -7(4) . .
C8B O4B C7 C3 168(3) . .
C2 C3 C7 O3 -3(2) . .
C4 C3 C7 O3 172.1(15) . .
C2 C3 C7 O4 165.8(19) . .
C4 C3 C7 O4 -19(2) . .
C2 C3 C7 O4B -177.4(19) . .
C4 C3 C7 O4B -2(3) . .
C7 O4 C8 C9 171(3) . .
C7 O4B C8B C9B 178(3) . .
Ti1 O5 C10 C15 -176.1(9) . .
Ti1 O5 C10 C11 7.7(11) . .
Li2 O6 C11 C10 -166.9(9) . .
Ti1 O6 C11 C10 -2.6(11) . .
Li2 O6 C11 C12 10.4(15) . .
Ti1 O6 C11 C12 174.7(8) . .
C15 C10 C11 O6 -179.1(10) . .
O5 C10 C11 O6 -2.9(13) . .
C15 C10 C11 C12 3.3(16) . .
O5 C10 C11 C12 179.5(8) . .
O6 C11 C12 C13 -179.2(9) . .
C10 C11 C12 C13 -2.0(14) . .
O6 C11 C12 C16 1.1(15) . .
C10 C11 C12 C16 178.4(9) . .
C11 C12 C13 C14 0.5(16) . .
C16 C12 C13 C14 -179.9(10) . .
C12 C13 C14 C15 0.0(17) . .
O5 C10 C15 C14 -178.7(9) . .
C11 C10 C15 C14 -3.0(17) . .
C13 C14 C15 C10 1.2(16) . .
Li2 O7 C16 O8 178.3(9) . .
Li2 O7 C16 C12 1.3(16) . .
C17 O8 C16 O7 3.2(13) . .
C17 O8 C16 C12 -179.4(8) . .
C13 C12 C16 O7 172.7(10) . .
C11 C12 C16 O7 -7.7(16) . .
C13 C12 C16 O8 -4.6(13) . .
C11 C12 C16 O8 175.0(8) . .
C16 O8 C17 C18 175.9(8) . .
Ti1 O9 C19 C20 3.4(11) . .
Ti1 O9 C19 C24 -173.9(7) . .
Li3 O10 C20 C19 -165.7(9) . .
Ti1 O10 C20 C19 -4.2(10) . .
Li3 O10 C20 C21 16.1(14) . .
Ti1 O10 C20 C21 177.6(7) . .
O9 C19 C20 O10 0.8(12) . .
C24 C19 C20 O10 178.1(8) . .
O9 C19 C20 C21 179.0(8) . .
C24 C19 C20 C21 -3.7(14) . .
O10 C20 C21 C22 -177.9(8) . .
C19 C20 C21 C22 4.1(14) . .
O10 C20 C21 C25 -2.6(15) . .
C19 C20 C21 C25 179.4(9) . .
C20 C21 C22 C23 -3.4(14) . .
C25 C21 C22 C23 -179.0(9) . .
C21 C22 C23 C24 2.3(15) . .
C22 C23 C24 C19 -1.8(15) . .
O9 C19 C24 C23 179.5(9) . .
C20 C19 C24 C23 2.5(15) . .
Li3 O11 C25 O12 -177.6(9) . .
Li3 O11 C25 C21 -0.3(15) . .
C26 O12 C25 O11 -1.7(13) . .
C26 O12 C25 C21 -179.3(8) . .
C26 O12 C25 Li3 -4.4(19) . .
C20 C21 C25 O11 -6.7(15) . .
C22 C21 C25 O11 168.7(9) . .
C20 C21 C25 O12 170.7(8) . .
C22 C21 C25 O12 -13.9(12) . .
C20 C21 C25 Li3 -6.8(10) . .
C22 C21 C25 Li3 168.5(8) . .
C25 O12 C26 C27 175.6(9) . .
Ti2 O13 C28 C33 -179.2(11) . .
Ti2 O13 C28 C29 4.9(14) . .
Li3 O14 C29 C30 15.1(18) . .
Ti2 O14 C29 C30 176.9(11) . .
Li3 O14 C29 C28 -163.4(10) . .
Ti2 O14 C29 C28 -1.7(12) . .
C33 C28 C29 O14 -178.0(11) . .
O13 C28 C29 O14 -1.8(15) . .
C33 C28 C29 C30 3.2(19) . .
O13 C28 C29 C30 179.5(11) . .
O14 C29 C30 C31 177.8(12) . .
C28 C29 C30 C31 -3.7(19) . .
O14 C29 C30 C34 -2(2) . .
C28 C29 C30 C34 176.6(11) . .
C29 C30 C31 C32 2(2) . .
C34 C30 C31 C32 -178.5(13) . .
C30 C31 C32 C33 1(2) . .
O13 C28 C33 C32 -176.5(12) . .
C29 C28 C33 C32 -1(2) . .
C31 C32 C33 C28 -1(2) . .
Li3 O15 C34 O16 162.5(15) . .
Li3 O15 C34 O16B -169.1(16) . .
Li3 O15 C34 C30 -3(2) . .
C35 O16 C34 O15 14(3) . .
C35 O16 C34 C30 -179.7(18) . .
C35B O16B C34 O15 -4(3) . .
C35B O16B C34 C30 -171.9(17) . .
C29 C30 C34 O15 -6(2) . .
C31 C30 C34 O15 174.5(13) . .
C29 C30 C34 O16 -171.5(14) . .
C31 C30 C34 O16 9(2) . .
C29 C30 C34 O16B 163.4(13) . .
C31 C30 C34 O16B -16.3(18) . .
C34 O16 C35 C36 -144(2) . .
C34 O16B C35B C36B -108(3) . .
Ti2 O17 C37 C42 -170.7(8) . .
Ti2 O17 C37 C38 9.5(10) . .
Li2 O18 C38 C39 15.2(14) . .
Ti2 O18 C38 C39 173.8(8) . .
Li2 O18 C38 C37 -165.9(9) . .
Ti2 O18 C38 C37 -7.3(10) . .
C42 C37 C38 O18 179.4(9) . .
O17 C37 C38 O18 -0.7(12) . .
C42 C37 C38 C39 -1.5(14) . .
O17 C37 C38 C39 178.3(8) . .
O18 C38 C39 C40 -178.0(9) . .
C37 C38 C39 C40 3.1(13) . .
O18 C38 C39 C43 -1.0(14) . .
C37 C38 C39 C43 -179.9(8) . .
C38 C39 C40 C41 -3.9(15) . .
C43 C39 C40 C41 179.2(9) . .
C39 C40 C41 C42 2.9(17) . .
O17 C37 C42 C41 -179.3(10) . .
C38 C37 C42 C41 0.5(16) . .
C40 C41 C42 C37 -1.1(17) . .
Li2 O19 C43 O20 171.9(8) . .
Li2 O19 C43 C39 -10.0(16) . .
C44 O20 C43 O19 3.0(13) . .
C44 O20 C43 C39 -175.3(8) . .
C40 C39 C43 O19 174.7(9) . .
C38 C39 C43 O19 -2.2(15) . .
C40 C39 C43 O20 -7.1(13) . .
C38 C39 C43 O20 176.0(8) . .
C43 O20 C44 C45 -165.9(10) . .
Ti2 O21 C46 C51 -173.4(8) . .
Ti2 O21 C46 C47 4.5(12) . .
Li1 O22 C47 C46 -171.2(9) . .
Ti2 O22 C47 C46 -3.0(11) . .
Li1 O22 C47 C48 9.7(14) . .
Ti2 O22 C47 C48 177.9(8) . .
O21 C46 C47 O22 -0.8(13) . .
C51 C46 C47 O22 177.1(9) . .
O21 C46 C47 C48 178.4(9) . .
C51 C46 C47 C48 -3.7(16) . .
O22 C47 C48 C49 -179.9(9) . .
C46 C47 C48 C49 0.9(14) . .
O22 C47 C48 C52 -3.1(16) . .
C46 C47 C48 C52 177.7(9) . .
C47 C48 C49 C50 0.9(16) . .
C52 C48 C49 C50 -176.0(10) . .
C48 C49 C50 C51 -0.3(18) . .
O21 C46 C51 C50 -178.0(10) . .
C47 C46 C51 C50 4.3(17) . .
C49 C50 C51 C46 -2.2(18) . .
Li1 O23 C52 O24 176.4(9) . .
Li1 O23 C52 C48 -2.5(18) . .
C53 O24 C52 O23 -5.7(15) . .
C53 O24 C52 C48 173.3(9) . .
C47 C48 C52 O23 -1.0(17) . .
C49 C48 C52 O23 175.7(10) . .
C47 C48 C52 O24 180.0(9) . .
C49 C48 C52 O24 -3.3(14) . .
C52 O24 C53 C54 -78.2(13) . .
C56 O55 Li4 O65 31(5) . 7_657
C56 O55 Li4 O65 -71(5) . .
C56 O55 Li4 O60 159(3) . .
C56 O55 Li4 Li4 -19(6) . 7_657
C58 N57 C56 O55 12(4) . .
C59 N57 C56 O55 -178.7(18) . .
Li4 O55 C56 N57 40(5) . .
C64 N62 C61 O60 -173.4(17) . .
C63 N62 C61 O60 1(3) . .
Li4 O60 C61 N62 32(6) . .
C69 N67 C66 O65 167(2) . .
C68 N67 C66 O65 0(4) . .
Li4 O65 C66 N67 -170(3) 7_657 .
Li4 O65 C66 N67 25(5) . .
