#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515586.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_1515586
loop_
_publ_author_name
'Silvia, Jared S.'
'Cummins, Christopher C.'
_publ_section_title
;
 Binding, release, and functionalization of CO2 at a nucleophilic oxo
 anion complex of titanium
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              1474
_journal_paper_doi               10.1039/c1sc00215e
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C37 H54 Li N3 O3 Ti, 1.33(C6 H6)'
_chemical_formula_sum            'C45 H62 Li N3 O3 Ti'
_chemical_formula_weight         747.82
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   30.8490(6)
_cell_length_b                   30.8490(6)
_cell_length_c                   23.5478(6)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.00
_cell_measurement_theta_min      4.76
_cell_volume                     19407.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46114
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.80
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.987
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7236
_exptl_crystal_recrystallization_method 'slow evaporation of benzene'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7754
_refine_ls_number_restraints     768
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0834P)²+36.7732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                6044
_reflns_number_total             7754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00215e.txt
_cod_data_source_block           LiO2COTi(N[tBu]Ar)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1515586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.481639(17) 0.169682(17) 0.46808(2) 0.02975(15) Uani 1 1 d . . .
Li1 Li 0.59925(18) 0.32956(17) 0.3733(2) 0.0372(11) Uani 1 1 d . . .
N1 N 0.46017(9) 0.21263(9) 0.50168(11) 0.0369(5) Uani 1 1 d . . .
N2 N 0.43063(8) 0.12576(8) 0.41536(10) 0.0330(5) Uani 1 1 d . . .
N3 N 0.48571(8) 0.12879(8) 0.52710(10) 0.0324(5) Uani 1 1 d . . .
O4 O 0.54304(7) 0.20644(7) 0.43266(8) 0.0357(4) Uani 1 1 d . . .
O411 O 0.62223(7) 0.22452(7) 0.42638(9) 0.0394(5) Uani 1 1 d . . .
O412 O 0.59610(7) 0.26715(7) 0.37546(8) 0.0334(4) Uani 1 1 d . . .
C11 C 0.40798(11) 0.19789(10) 0.50216(14) 0.0373(6) Uani 1 1 d . . .
C12 C 0.37830(11) 0.17153(10) 0.54866(14) 0.0391(7) Uani 1 1 d . . .
H12 H 0.3929 0.1635 0.5796 0.047 Uiso 1 1 calc R . .
C13 C 0.32757(11) 0.15682(11) 0.55027(14) 0.0423(7) Uani 1 1 d . . .
C14 C 0.30693(12) 0.16830(13) 0.50438(16) 0.0508(8) Uani 1 1 d . . .
H14 H 0.2723 0.1580 0.5049 0.061 Uiso 1 1 calc R . .
C15 C 0.33562(13) 0.19440(14) 0.45782(17) 0.0536(9) Uani 1 1 d . . .
C16 C 0.38621(12) 0.20887(12) 0.45717(16) 0.0460(8) Uani 1 1 d . . .
H16 H 0.4061 0.2266 0.4253 0.055 Uiso 1 1 calc R . .
C17 C 0.49334(12) 0.26473(11) 0.52438(15) 0.0437(7) Uani 1 1 d . . .
C21 C 0.39185(10) 0.07747(10) 0.43441(12) 0.0337(6) Uani 1 1 d . . .
C22 C 0.39793(11) 0.03576(11) 0.43265(13) 0.0392(7) Uani 1 1 d . . .
H22 H 0.4281 0.0391 0.4179 0.047 Uiso 1 1 calc R . .
C23 C 0.36090(12) -0.01055(11) 0.45190(14) 0.0438(7) Uani 1 1 d . . .
C24 C 0.31664(12) -0.01498(11) 0.47281(13) 0.0443(7) Uani 1 1 d . . .
H24 H 0.2910 -0.0466 0.4861 0.053 Uiso 1 1 calc R . .
C25 C 0.30933(11) 0.02557(12) 0.47467(13) 0.0415(7) Uani 1 1 d . . .
C26 C 0.34732(11) 0.07197(11) 0.45559(12) 0.0364(6) Uani 1 1 d . . .
H26 H 0.3427 0.1002 0.4571 0.044 Uiso 1 1 calc R . .
C27 C 0.42806(12) 0.13584(12) 0.35344(13) 0.0428(7) Uani 1 1 d . . .
C31 C 0.45876(10) 0.12199(11) 0.57924(12) 0.0342(6) Uani 1 1 d . . .
C32 C 0.48009(11) 0.15517(12) 0.62421(13) 0.0399(7) Uani 1 1 d . . .
H32 H 0.5128 0.1832 0.6202 0.048 Uiso 1 1 calc R . .
C33 C 0.45439(12) 0.14807(13) 0.67507(13) 0.0432(7) Uani 1 1 d . . .
C34 C 0.40649(12) 0.10721(13) 0.68016(13) 0.0436(7) Uani 1 1 d . . .
H34 H 0.3886 0.1023 0.7146 0.052 Uiso 1 1 calc R . .
C35 C 0.38397(11) 0.07319(12) 0.63585(13) 0.0398(7) Uani 1 1 d . . .
C36 C 0.41045(10) 0.08115(11) 0.58516(12) 0.0350(6) Uani 1 1 d . . .
H36 H 0.3954 0.0585 0.5544 0.042 Uiso 1 1 calc R . .
C37 C 0.51892(11) 0.10591(11) 0.52762(13) 0.0364(6) Uani 1 1 d . . .
C41 C 0.58863(10) 0.23294(10) 0.41195(12) 0.0311(6) Uani 1 1 d . . .
C131 C 0.29621(12) 0.12892(13) 0.60156(16) 0.0506(8) Uani 1 1 d . . .
H13A H 0.2910 0.1520 0.6254 0.076 Uiso 1 1 calc R . .
H13B H 0.3136 0.1152 0.6235 0.076 Uiso 1 1 calc R . .
H13C H 0.2637 0.1015 0.5889 0.076 Uiso 1 1 calc R . .
C151 C 0.31302(16) 0.2070(2) 0.4075(2) 0.0837(15) Uani 1 1 d . . .
H15A H 0.2786 0.1984 0.4167 0.126 Uiso 1 1 calc R . .
H15B H 0.3128 0.1878 0.3743 0.126 Uiso 1 1 calc R . .
H15C H 0.3330 0.2428 0.3992 0.126 Uiso 1 1 calc R . .
C171 C 0.54695(12) 0.27450(13) 0.52899(17) 0.0534(9) Uani 1 1 d . . .
H17A H 0.5469 0.2465 0.5488 0.080 Uiso 1 1 calc R . .
H17B H 0.5674 0.3055 0.5502 0.080 Uiso 1 1 calc R . .
H17C H 0.5609 0.2777 0.4908 0.080 Uiso 1 1 calc R . .
C172 C 0.47614(14) 0.27025(13) 0.58343(16) 0.0538(9) Uani 1 1 d . . .
H17D H 0.4422 0.2653 0.5810 0.081 Uiso 1 1 calc R . .
H17E H 0.4990 0.3038 0.5981 0.081 Uiso 1 1 calc R . .
H17F H 0.4762 0.2452 0.6090 0.081 Uiso 1 1 calc R . .
C173 C 0.49267(13) 0.30295(12) 0.48421(16) 0.0526(9) Uani 1 1 d . . .
H17G H 0.5032 0.2988 0.4463 0.079 Uiso 1 1 calc R . .
H17H H 0.5157 0.3368 0.4982 0.079 Uiso 1 1 calc R . .
H17I H 0.4587 0.2979 0.4823 0.079 Uiso 1 1 calc R . .
C231 C 0.36850(15) -0.05524(13) 0.4495(2) 0.0630(10) Uani 1 1 d . . .
H23A H 0.3741 -0.0636 0.4880 0.095 Uiso 1 1 calc R . .
H23B H 0.3977 -0.0473 0.4258 0.095 Uiso 1 1 calc R . .
H23C H 0.3387 -0.0839 0.4333 0.095 Uiso 1 1 calc R . .
C251 C 0.26084(12) 0.02045(13) 0.49679(16) 0.0523(8) Uani 1 1 d . . .
H25A H 0.2336 -0.0141 0.4914 0.078 Uiso 1 1 calc R . .
H25B H 0.2532 0.0433 0.4760 0.078 Uiso 1 1 calc R . .
H25C H 0.2644 0.0288 0.5373 0.078 Uiso 1 1 calc R . .
C271 C 0.44269(15) 0.10406(16) 0.31786(15) 0.0593(9) Uani 1 1 d . . .
H27A H 0.4767 0.1119 0.3280 0.089 Uiso 1 1 calc R . .
H27B H 0.4416 0.1113 0.2775 0.089 Uiso 1 1 calc R . .
H27C H 0.4192 0.0685 0.3251 0.089 Uiso 1 1 calc R . .
C272 C 0.37520(12) 0.12422(14) 0.33638(15) 0.0530(9) Uani 1 1 d . . .
H27D H 0.3513 0.0889 0.3440 0.079 Uiso 1 1 calc R . .
H27E H 0.3747 0.1311 0.2958 0.079 Uiso 1 1 calc R . .
H27F H 0.3659 0.1453 0.3585 0.079 Uiso 1 1 calc R . .
C273 C 0.46399(13) 0.19105(13) 0.34094(15) 0.0543(9) Uani 1 1 d . . .
H27G H 0.4567 0.2117 0.3665 0.081 Uiso 1 1 calc R . .
H27H H 0.4598 0.1983 0.3015 0.081 Uiso 1 1 calc R . .
H27I H 0.4985 0.1986 0.3469 0.081 Uiso 1 1 calc R . .
C331 C 0.47896(14) 0.18510(15) 0.72293(15) 0.0566(9) Uani 1 1 d . . .
H33A H 0.5111 0.1876 0.7323 0.085 Uiso 1 1 calc R . .
H33B H 0.4571 0.1737 0.7564 0.085 Uiso 1 1 calc R . .
H33C H 0.4846 0.2180 0.7111 0.085 Uiso 1 1 calc R . .
C351 C 0.33222(12) 0.02845(13) 0.64206(15) 0.0493(8) Uani 1 1 d . . .
H35A H 0.3328 0.0055 0.6704 0.074 Uiso 1 1 calc R . .
H35B H 0.3212 0.0112 0.6055 0.074 Uiso 1 1 calc R . .
H35C H 0.3090 0.0396 0.6544 0.074 Uiso 1 1 calc R . .
C371 C 0.53592(11) 0.10393(11) 0.46737(13) 0.0390(7) Uani 1 1 d . . .
H37A H 0.5067 0.0876 0.4424 0.059 Uiso 1 1 calc R . .
H37B H 0.5536 0.0849 0.4672 0.059 Uiso 1 1 calc R . .
H37C H 0.5584 0.1380 0.4538 0.059 Uiso 1 1 calc R . .
C372 C 0.56507(13) 0.13808(16) 0.56402(17) 0.0596(10) Uani 1 1 d . . .
H37D H 0.5818 0.1727 0.5501 0.089 Uiso 1 1 calc R . .
H37E H 0.5881 0.1250 0.5617 0.089 Uiso 1 1 calc R . .
H37F H 0.5549 0.1373 0.6036 0.089 Uiso 1 1 calc R . .
C373 C 0.49049(13) 0.05229(13) 0.55043(15) 0.0505(8) Uani 1 1 d . . .
H37G H 0.4824 0.0528 0.5906 0.076 Uiso 1 1 calc R . .
H37H H 0.5114 0.0368 0.5465 0.076 Uiso 1 1 calc R . .
H37I H 0.4595 0.0329 0.5288 0.076 Uiso 1 1 calc R . .
C1T C 0.5780(4) 0.15557(14) 0.77758(17) 0.066(4) Uani 0.33 1 d PRDU A -1
H1T H 0.5512 0.1555 0.7975 0.080 Uiso 0.33 1 calc PR B -1
C2T C 0.5719(5) 0.1340(5) 0.7215(4) 0.065(3) Uani 0.33 1 d PDU A -1
H2T H 0.5400 0.1186 0.7038 0.078 Uiso 0.33 1 calc PR A -1
C3T C 0.6126(5) 0.1357(7) 0.6932(6) 0.087(4) Uani 0.33 1 d PDU A -1
H3T H 0.6082 0.1209 0.6568 0.104 Uiso 0.33 1 calc PR A -1
C4T C 0.6591(5) 0.1590(6) 0.7183(6) 0.097(5) Uani 0.33 1 d PDU A -1
H4T H 0.6872 0.1614 0.6989 0.116 Uiso 0.33 1 calc PR A -1
C5T C 0.6642(5) 0.1785(6) 0.7718(6) 0.095(4) Uani 0.33 1 d PDU A -1
H5T H 0.6961 0.1942 0.7897 0.113 Uiso 0.33 1 calc PR A -1
C6T C 0.6242(5) 0.1757(6) 0.7994(7) 0.081(4) Uani 0.33 1 d PDU A -1
H6T H 0.6294 0.1888 0.8369 0.097 Uiso 0.33 1 calc PR A -1
C1U C 0.7909(6) 0.4171(6) 0.8085(6) 0.096(7) Uani 0.33 1 d PDU C -3
H1U H 0.7960 0.4196 0.8484 0.116 Uiso 0.33 1 calc PR C -3
C2U C 0.8239(6) 0.4549(5) 0.7737(5) 0.083(5) Uani 0.33 1 d PDU C -3
H2U H 0.8516 0.4840 0.7893 0.099 Uiso 0.33 1 calc PR C -3
C3U C 0.8164(5) 0.4501(6) 0.7159(5) 0.078(4) Uani 0.33 1 d PDU C -3
H3U H 0.8380 0.4768 0.6915 0.094 Uiso 0.33 1 calc PR C -3
C4U C 0.7787(4) 0.4078(5) 0.6935(5) 0.077(3) Uani 0.33 1 d PDU C -3
H4U H 0.7758 0.4035 0.6534 0.093 Uiso 0.33 1 calc PR C -3
C5U C 0.7448(5) 0.3709(5) 0.7282(5) 0.080(4) Uani 0.33 1 d PDU C -3
H5U H 0.7171 0.3420 0.7123 0.096 Uiso 0.33 1 calc PR C -3
C6U C 0.7505(4) 0.3755(4) 0.7857(4) 0.062(3) Uani 0.33 1 d PDU C -3
H6U H 0.7266 0.3501 0.8098 0.074 Uiso 0.33 1 calc PR C -3
C1S C 0.6696(9) 0.3418(9) 0.6099(6) 0.114(5) Uani 0.33 1 d PDU D -2
H1S H 0.6586 0.3238 0.5752 0.137 Uiso 0.33 1 calc PR D -2
C2S C 0.6406(7) 0.3584(7) 0.6378(7) 0.113(6) Uani 0.33 1 d PDU D -2
H2S H 0.6092 0.3513 0.6227 0.135 Uiso 0.33 1 calc PR D -2
C3S C 0.6581(5) 0.3851(7) 0.6873(6) 0.102(5) Uani 0.33 1 d PDU D -2
H3S H 0.6385 0.3954 0.7081 0.123 Uiso 0.33 1 calc PR D -2
C4S C 0.7039(5) 0.3961(6) 0.7054(6) 0.088(4) Uani 0.33 1 d PDU D -2
H4S H 0.7175 0.4187 0.7364 0.106 Uiso 0.33 1 calc PR D -2
C5S C 0.7318(6) 0.3784(7) 0.6839(7) 0.100(4) Uani 0.33 1 d PDU D -2
H5S H 0.7615 0.3835 0.7021 0.121 Uiso 0.33 1 calc PR D -2
C6S C 0.7151(9) 0.3523(8) 0.6341(8) 0.112(5) Uani 0.33 1 d PDU D -2
H6S H 0.7350 0.3411 0.6156 0.134 Uiso 0.33 1 calc PR D -2
C1V C 0.5670(7) 0.4221(7) 0.7548(9) 0.105(6) Uani 0.33 1 d PDU E -4
H1V H 0.5718 0.4546 0.7479 0.126 Uiso 0.33 1 calc PR E -4
C2V C 0.5871(8) 0.4123(9) 0.8016(9) 0.151(8) Uani 0.33 1 d PDU E -4
H2V H 0.6079 0.4388 0.8266 0.181 Uiso 0.33 1 calc PR E -4
C3V C 0.5775(10) 0.3648(10) 0.8127(10) 0.140(9) Uani 0.33 1 d PDU E -4
H3V H 0.5930 0.3589 0.8444 0.168 Uiso 0.33 1 calc PR E -4
C4V C 0.5461(9) 0.3258(8) 0.7788(9) 0.148(8) Uani 0.33 1 d PDU E -4
H4V H 0.5387 0.2927 0.7875 0.178 Uiso 0.33 1 calc PR E -4
C5V C 0.5253(8) 0.3348(7) 0.7318(8) 0.114(7) Uani 0.33 1 d PDU E -4
H5V H 0.5013 0.3077 0.7096 0.136 Uiso 0.33 1 calc PR E -4
C6V C 0.5390(9) 0.3824(6) 0.7175(8) 0.113(6) Uani 0.33 1 d PDU E -4
H6V H 0.5295 0.3891 0.6816 0.136 Uiso 0.33 1 calc PR E -4
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
O4 Ti1 N3 110.20(9) . .
O4 Ti1 N1 111.29(9) . .
N3 Ti1 N1 108.21(11) . .
O4 Ti1 N2 111.48(10) . .
N3 Ti1 N2 107.59(10) . .
N1 Ti1 N2 107.93(10) . .
O412 Li1 O411 137.5(3) . 3_665
O412 Li1 O412 98.5(2) . 17
O411 Li1 O412 124.0(3) 3_665 17
O412 Li1 O412 124.2(3) . 3_665
O411 Li1 O412 63.40(16) 3_665 3_665
O412 Li1 O412 86.9(2) 17 3_665
O412 Li1 C41 141.5(3) . 3_665
O411 Li1 C41 31.24(11) 3_665 3_665
O412 Li1 C41 106.3(2) 17 3_665
O412 Li1 C41 32.23(10) 3_665 3_665
O412 Li1 Li1 116.3(2) . 17
O411 Li1 Li1 96.9(2) 3_665 17
O412 Li1 Li1 42.8(2) 17 17
O412 Li1 Li1 44.22(9) 3_665 17
C41 Li1 Li1 69.06(15) 3_665 17
O412 Li1 Li1 44.74(10) . 18_545
O411 Li1 Li1 175.0(2) 3_665 18_545
O412 Li1 Li1 53.9(2) 17 18_545
O412 Li1 Li1 111.65(17) 3_665 18_545
C41 Li1 Li1 143.8(2) 3_665 18_545
Li1 Li1 Li1 78.7(3) 17 18_545
O412 Li1 Li1 35.45(16) . 2_655
O411 Li1 Li1 127.64(17) 3_665 2_655
O412 Li1 Li1 95.23(15) 17 2_655
O412 Li1 Li1 88.87(14) 3_665 2_655
C41 Li1 Li1 111.86(17) 3_665 2_655
Li1 Li1 Li1 89.998(1) 17 2_655
Li1 Li1 Li1 50.63(13) 18_545 2_655
O412 Li1 Li1 95.42(16) . 3_665
O411 Li1 Li1 85.4(2) 3_665 3_665
O412 Li1 Li1 88.69(16) 17 3_665
O412 Li1 Li1 28.90(14) 3_665 3_665
C41 Li1 Li1 56.94(18) 3_665 3_665
Li1 Li1 Li1 50.63(13) 17 3_665
Li1 Li1 Li1 89.999(1) 18_545 3_665
Li1 Li1 Li1 60.0 2_655 3_665
C11 N1 C17 113.0(2) . .
C11 N1 Ti1 120.15(18) . .
C17 N1 Ti1 126.62(18) . .
C21 N2 C27 114.5(2) . .
C21 N2 Ti1 119.39(18) . .
C27 N2 Ti1 126.06(18) . .
C31 N3 C37 113.8(2) . .
C31 N3 Ti1 119.36(17) . .
C37 N3 Ti1 126.57(18) . .
C41 O4 Ti1 174.84(19) . .
C41 O411 Li1 95.5(2) . 2_655
C41 O412 Li1 138.9(2) . .
C41 O412 Li1 128.5(2) . 18_545
Li1 O412 Li1 92.5(2) . 18_545
C41 O412 Li1 78.82(19) . 2_655
Li1 O412 Li1 115.6(3) . 2_655
Li1 O412 Li1 81.9(2) 18_545 2_655
C16 C11 C12 119.0(3) . .
C16 C11 N1 121.3(3) . .
C12 C11 N1 119.6(3) . .
C13 C12 C11 120.8(3) . .
C14 C13 C12 118.6(3) . .
C14 C13 C131 121.4(3) . .
C12 C13 C131 120.0(3) . .
C15 C14 C13 121.5(3) . .
C14 C15 C16 118.9(3) . .
C14 C15 C151 121.6(3) . .
C16 C15 C151 119.6(3) . .
C11 C16 C15 121.1(3) . .
N1 C17 C173 109.9(3) . .
N1 C17 C172 110.7(3) . .
C173 C17 C172 109.9(3) . .
N1 C17 C171 109.0(2) . .
C173 C17 C171 108.9(3) . .
C172 C17 C171 108.4(3) . .
C26 C21 C22 118.7(3) . .
C26 C21 N2 119.8(3) . .
C22 C21 N2 121.5(3) . .
C23 C22 C21 121.4(3) . .
C22 C23 C24 118.6(3) . .
C22 C23 C231 120.3(3) . .
C24 C23 C231 121.0(3) . .
C25 C24 C23 121.3(3) . .
C24 C25 C26 119.1(3) . .
C24 C25 C251 121.1(3) . .
C26 C25 C251 119.8(3) . .
C21 C26 C25 120.8(3) . .
N2 C27 C271 109.8(3) . .
N2 C27 C273 109.5(3) . .
C271 C27 C273 109.2(3) . .
N2 C27 C272 111.4(3) . .
C271 C27 C272 109.2(3) . .
C273 C27 C272 107.7(3) . .
C32 C31 C36 119.2(3) . .
C32 C31 N3 121.1(3) . .
C36 C31 N3 119.7(3) . .
C31 C32 C33 121.2(3) . .
C34 C33 C32 118.8(3) . .
C34 C33 C331 121.8(3) . .
C32 C33 C331 119.5(3) . .
C33 C34 C35 121.5(3) . .
C34 C35 C36 118.7(3) . .
C34 C35 C351 121.2(3) . .
C36 C35 C351 120.2(3) . .
C31 C36 C35 120.7(3) . .
N3 C37 C371 109.8(2) . .
N3 C37 C372 109.3(2) . .
C371 C37 C372 108.7(3) . .
N3 C37 C373 110.6(2) . .
C371 C37 C373 107.8(3) . .
C372 C37 C373 110.5(3) . .
O411 C41 O412 122.0(2) . .
O411 C41 O4 121.0(2) . .
O412 C41 O4 117.0(2) . .
O411 C41 Li1 53.26(18) . 2_655
O412 C41 Li1 68.95(18) . 2_655
O4 C41 Li1 171.9(2) . 2_655
C6T C1T C2T 115.2(11) . .
C3T C2T C1T 120.6(11) . .
C4T C3T C2T 119.8(12) . .
C5T C4T C3T 119.1(12) . .
C6T C5T C4T 120.7(12) . .
C1T C6T C5T 124.6(14) . .
C2U C1U C6U 120.1(12) . .
C1U C2U C3U 119.0(12) . .
C4U C3U C2U 120.6(11) . .
C3U C4U C5U 120.2(10) . .
C6U C5U C4U 120.2(10) . .
C5U C6U C1U 119.7(10) . .
C6S C1S C2S 118.4(12) . .
C3S C2S C1S 119.2(12) . .
C4S C3S C2S 118.0(12) . .
C5S C4S C3S 126.1(13) . .
C4S C5S C6S 116.0(12) . .
C5S C6S C1S 121.7(13) . .
C2V C1V C6V 117.5(15) . .
C3V C2V C1V 120.6(17) . .
C4V C3V C2V 120.8(17) . .
C3V C4V C5V 119.4(16) . .
C6V C5V C4V 119.7(16) . .
C5V C6V C1V 121.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O4 1.8497(19) .
Ti1 N3 1.923(2) .
Ti1 N1 1.923(2) .
Ti1 N2 1.929(2) .
Li1 O412 1.879(5) .
Li1 O411 1.909(5) 3_665
Li1 O412 1.947(5) 17
Li1 O412 2.256(5) 3_665
Li1 C41 2.371(5) 3_665
Li1 Li1 2.764(8) 17
Li1 Li1 2.764(8) 18_545
Li1 Li1 3.506(8) 2_655
Li1 Li1 3.506(8) 3_665
N1 C11 1.438(4) .
N1 C17 1.507(4) .
N2 C21 1.439(4) .
N2 C27 1.501(4) .
N3 C31 1.438(4) .
N3 C37 1.507(3) .
O4 C41 1.317(3) .
O411 C41 1.235(3) .
O411 Li1 1.909(5) 2_655
O412 C41 1.289(3) .
O412 Li1 1.947(5) 18_545
O412 Li1 2.256(5) 2_655
C11 C16 1.384(5) .
C11 C12 1.398(4) .
C12 C13 1.395(4) .
C13 C14 1.387(5) .
C13 C131 1.518(5) .
C14 C15 1.386(5) .
C15 C16 1.392(5) .
C15 C151 1.520(5) .
C17 C173 1.520(5) .
C17 C172 1.528(5) .
C17 C171 1.529(5) .
C21 C26 1.390(4) .
C21 C22 1.390(4) .
C22 C23 1.385(4) .
C23 C24 1.393(5) .
C23 C231 1.511(5) .
C24 C25 1.378(5) .
C25 C26 1.395(4) .
C25 C251 1.516(5) .
C27 C271 1.520(5) .
C27 C273 1.526(4) .
C27 C272 1.538(4) .
C31 C32 1.389(4) .
C31 C36 1.397(4) .
C32 C33 1.392(4) .
C33 C34 1.387(5) .
C33 C331 1.511(5) .
C34 C35 1.394(5) .
C35 C36 1.397(4) .
C35 C351 1.507(4) .
C37 C371 1.524(4) .
C37 C372 1.528(4) .
C37 C373 1.531(4) .
C41 Li1 2.371(5) 2_655
C1T C6T 1.342(12) .
C1T C2T 1.447(11) .
C2T C3T 1.399(12) .
C3T C4T 1.375(13) .
C4T C5T 1.370(13) .
C5T C6T 1.358(13) .
C1U C2U 1.371(13) .
C1U C6U 1.375(13) .
C2U C3U 1.378(12) .
C3U C4U 1.348(12) .
C4U C5U 1.367(12) .
C5U C6U 1.362(11) .
C1S C6S 1.395(13) .
C1S C2S 1.396(13) .
C2S C3S 1.371(13) .
C3S C4S 1.345(12) .
C4S C5S 1.327(12) .
C5S C6S 1.368(13) .
C1V C2V 1.372(13) .
C1V C6V 1.398(13) .
C2V C3V 1.367(14) .
C3V C4V 1.364(14) .
C4V C5V 1.375(13) .
C5V C6V 1.353(13) .
