#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:53:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/77/7047753.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_7047753
loop_
_publ_author_name
'Fandos, Rosa'
'Bruña, Sonia'
'Hernández, Carolina'
'Otero, Antonio'
'Rodríguez, Ana'
'Ruiz, María José'
'Terreros, Pilar'
'Cuadrado, Isabel'
_publ_section_title
;
 Titanium thiosalicylate complexes: functional metalloligands for the
 construction of redox-active heterometallic architectures.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15391
_journal_page_last               15398
_journal_paper_doi               10.1039/c8dt02641f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C60 H72 Li2 O12 S4 Ti2, C4 H8 O'
_chemical_formula_sum            'C64 H80 Li2 O13 S4 Ti2'
_chemical_formula_weight         1295.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-09-21 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.77(2)
_cell_length_b                   21.68(2)
_cell_length_c                   14.279(16)
_cell_measurement_reflns_used    521
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      11.484
_cell_measurement_theta_min      2.283
_cell_volume                     7049(12)
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3141
_diffrn_reflns_av_unetI/netI     0.4174
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46082
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.250
_diffrn_reflns_theta_min         1.683
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.669
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7239
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      0.670
_refine_ls_R_factor_all          0.2977
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0861P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1336
_reflns_number_total             7239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02641f2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7047752--7047754.cif.'
_cod_original_cell_volume        7050(13)
_cod_database_code               7047753
_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   0.954
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.67458(6) 0.55393(7) 0.86025(10) 0.0679(5) Uani 1 1 d . . . . .
S1 S 0.73333(11) 0.48269(13) 0.77349(16) 0.0904(9) Uani 1 1 d . . . . .
S2 S 0.59934(10) 0.48573(12) 0.80145(17) 0.0835(8) Uani 1 1 d . . . . .
Li1 Li 0.7686(9) 0.7500 0.7621(16) 0.097(8) Uani 1 2 d S T P A .
Li2 Li 0.5312(9) 0.7500 0.7110(14) 0.084(7) Uani 1 2 d S T P B .
O1 O 0.7365(2) 0.6130(2) 0.8208(3) 0.0722(17) Uani 1 1 d . . . . .
O2 O 0.8084(3) 0.6757(4) 0.7826(5) 0.109(3) Uani 1 1 d . . . . .
O3 O 0.6203(2) 0.6194(2) 0.8096(4) 0.0657(16) Uani 1 1 d . . . . .
O4 O 0.5706(3) 0.6790(3) 0.7143(5) 0.109(3) Uani 1 1 d . . . . .
O5 O 0.6840(3) 0.7500 0.8080(5) 0.109(3) Uani 1 2 d S T P . .
H5A H 0.6691 0.7369 0.8611 0.060 Uiso 0.5 1 d . . P . .
H5B H 0.6529 0.7500 0.7716 0.060 Uiso 1 2 d S . P . .
O6 O 0.7561(5) 0.7500 0.6303(7) 0.134(4) Uani 1 2 d DS T P . .
C1 C 0.8264(5) 0.5678(6) 0.7793(6) 0.092(3) Uani 1 1 d . U . . .
C2 C 0.8858(4) 0.5782(5) 0.7707(5) 0.102(3) Uani 1 1 d . U . . .
H2 H 0.8997 0.6184 0.7752 0.123 Uiso 1 1 calc R U . . .
C3 C 0.9261(5) 0.5301(6) 0.7555(6) 0.114(4) Uani 1 1 d . U . . .
H3 H 0.9661 0.5386 0.7518 0.137 Uiso 1 1 calc R U . . .
C4 C 0.9065(5) 0.4708(6) 0.7461(7) 0.121(4) Uani 1 1 d . U . . .
H4 H 0.9326 0.4386 0.7355 0.145 Uiso 1 1 calc R U . . .
C5 C 0.8471(4) 0.4598(5) 0.7527(6) 0.110(3) Uani 1 1 d . U . . .
H5 H 0.8332 0.4198 0.7451 0.132 Uiso 1 1 calc R U . . .
C6 C 0.8073(4) 0.5075(6) 0.7706(6) 0.088(3) Uani 1 1 d . U . . .
C7 C 0.7909(4) 0.6247(7) 0.7941(7) 0.086(4) Uani 1 1 d . . . . .
C8 C 0.5912(3) 0.5149(5) 0.6872(6) 0.080(3) Uani 1 1 d . U . . .
C9 C 0.5841(3) 0.4711(5) 0.6154(6) 0.092(3) Uani 1 1 d . U . . .
H9 H 0.5853 0.4292 0.6290 0.110 Uiso 1 1 calc R U . . .
C10 C 0.5752(4) 0.4910(6) 0.5237(7) 0.102(3) Uani 1 1 d . U . . .
H10 H 0.5712 0.4615 0.4769 0.123 Uiso 1 1 calc R U . . .
C11 C 0.5720(5) 0.5528(6) 0.4986(8) 0.119(4) Uani 1 1 d . U . . .
H11 H 0.5654 0.5650 0.4371 0.142 Uiso 1 1 calc R U . . .
C12 C 0.5791(4) 0.5942(5) 0.5688(6) 0.097(3) Uani 1 1 d . U . . .
H12 H 0.5771 0.6359 0.5541 0.117 Uiso 1 1 calc R U . . .
C13 C 0.5894(4) 0.5774(5) 0.6627(7) 0.081(3) Uani 1 1 d . U . . .
C14 C 0.5921(4) 0.6298(6) 0.7296(6) 0.072(3) Uani 1 1 d . . . . .
C15 C 0.6643(5) 0.6005(5) 1.0109(5) 0.066(3) Uani 1 1 d . . . . .
C16 C 0.6223(4) 0.5546(6) 1.0045(5) 0.069(3) Uani 1 1 d . . . . .
C17 C 0.6495(5) 0.4966(5) 0.9971(5) 0.070(3) Uani 1 1 d . . . . .
C18 C 0.7118(5) 0.5085(6) 1.0011(5) 0.076(3) Uani 1 1 d . . . . .
C19 C 0.7213(5) 0.5728(5) 1.0077(5) 0.073(3) Uani 1 1 d . . . . .
C20 C 0.6538(4) 0.6687(4) 1.0198(6) 0.099(3) Uani 1 1 d . . . . .
H20A H 0.6909 0.6898 1.0225 0.149 Uiso 1 1 calc R U . . .
H20B H 0.6320 0.6768 1.0760 0.149 Uiso 1 1 calc R U . . .
H20C H 0.6320 0.6830 0.9666 0.149 Uiso 1 1 calc R U . . .
C21 C 0.5557(4) 0.5658(4) 1.0061(5) 0.106(3) Uani 1 1 d . . . . .
H21A H 0.5355 0.5271 1.0010 0.159 Uiso 1 1 calc R U . . .
H21B H 0.5450 0.5918 0.9544 0.159 Uiso 1 1 calc R U . . .
H21C H 0.5450 0.5855 1.0638 0.159 Uiso 1 1 calc R U . . .
C22 C 0.6224(4) 0.4336(4) 1.0043(6) 0.093(3) Uani 1 1 d . . . . .
H22A H 0.6523 0.4028 0.9965 0.139 Uiso 1 1 calc R U . . .
H22B H 0.5932 0.4288 0.9563 0.139 Uiso 1 1 calc R U . . .
H22C H 0.6044 0.4289 1.0647 0.139 Uiso 1 1 calc R U . . .
C23 C 0.7583(4) 0.4577(4) 1.0058(6) 0.094(3) Uani 1 1 d . . . . .
H23A H 0.7397 0.4182 0.9998 0.141 Uiso 1 1 calc R U . . .
H23B H 0.7784 0.4599 1.0648 0.141 Uiso 1 1 calc R U . . .
H23C H 0.7859 0.4632 0.9557 0.141 Uiso 1 1 calc R U . . .
C24 C 0.7794(4) 0.6040(4) 1.0190(5) 0.094(3) Uani 1 1 d . . . . .
H24A H 0.8102 0.5740 1.0133 0.141 Uiso 1 1 calc R U . . .
H24B H 0.7814 0.6230 1.0797 0.141 Uiso 1 1 calc R U . . .
H24C H 0.7839 0.6349 0.9714 0.141 Uiso 1 1 calc R U . . .
C25 C 0.7303(13) 0.6970(9) 0.5923(19) 0.146(9) Uiso 0.5 1 d D U P A 1
H25A H 0.6999 0.6817 0.6340 0.175 Uiso 0.5 1 calc R U P A 1
H25B H 0.7596 0.6649 0.5846 0.175 Uiso 0.5 1 calc R U P A 1
C26 C 0.7030(11) 0.7142(4) 0.4951(18) 0.171(10) Uiso 0.5 1 d D U P A 1
H26A H 0.6634 0.6981 0.4893 0.206 Uiso 0.5 1 calc R U P A 1
H26B H 0.7267 0.6981 0.4442 0.206 Uiso 0.5 1 calc R U P A 1
C25A C 0.7461(14) 0.7006(10) 0.571(2) 0.173(10) Uiso 0.5 1 d D U P A 2
H25C H 0.7452 0.6621 0.6060 0.208 Uiso 0.5 1 calc R U P A 2
H25D H 0.7763 0.6979 0.5234 0.208 Uiso 0.5 1 calc R U P A 2
C26A C 0.6845(12) 0.7147(4) 0.527(2) 0.183(10) Uiso 0.5 1 d D U P A 2
H26C H 0.6816 0.6983 0.4635 0.220 Uiso 0.5 1 calc R U P A 2
H26D H 0.6528 0.6983 0.5644 0.220 Uiso 0.5 1 calc R U P A 2
O7 O 0.4793(4) 0.7500 0.6003(6) 0.121(3) Uiso 1 2 d S . P . .
C27 C 0.4731(9) 0.8033(9) 0.5304(14) 0.109(7) Uiso 0.5 1 d . . P B 1
H27A H 0.4690 0.8427 0.5618 0.131 Uiso 0.5 1 calc R U P B 1
H27B H 0.5059 0.8050 0.4871 0.131 Uiso 0.5 1 calc R U P B 1
C28 C 0.4158(9) 0.7837(8) 0.4811(14) 0.089(7) Uiso 0.5 1 d . . P B 1
H28A H 0.3819 0.7994 0.5147 0.107 Uiso 0.5 1 calc R U P B 1
H28B H 0.4147 0.7994 0.4175 0.107 Uiso 0.5 1 calc R U P B 1
C27A C 0.4351(11) 0.7956(10) 0.5809(18) 0.150(10) Uiso 0.5 1 d . . P B 2
H27C H 0.4184 0.8082 0.6403 0.181 Uiso 0.5 1 calc R U P B 2
H27D H 0.4548 0.8313 0.5547 0.181 Uiso 0.5 1 calc R U P B 2
C28A C 0.3869(12) 0.7803(13) 0.519(2) 0.208(16) Uiso 0.5 1 d . . P B 2
H28C H 0.3501 0.7964 0.5430 0.249 Uiso 0.5 1 calc R U P B 2
H28D H 0.3935 0.7964 0.4566 0.249 Uiso 0.5 1 calc R U P B 2
O8 O 0.4735(5) 0.7500 0.8190(7) 0.133(4) Uiso 1 2 d DS . P . .
C31 C 0.5110(15) 0.7500 0.903(2) 0.266(18) Uiso 0.5 2 d DS U P B 1
H31A H 0.5357 0.7864 0.9042 0.319 Uiso 0.25 1 calc R U P B 1
H31B H 0.5357 0.7136 0.9042 0.319 Uiso 0.25 1 calc R U P B 1
C32 C 0.4667(14) 0.7500 0.989(2) 0.184(13) Uiso 0.5 2 d DS U P B 1
H32A H 0.4728 0.7863 1.0277 0.221 Uiso 0.25 1 calc R U P B 1
H32B H 0.4728 0.7137 1.0277 0.221 Uiso 0.25 1 calc R U P B 1
C33 C 0.4015(14) 0.7500 0.947(2) 0.187(14) Uiso 0.5 2 d DS U P B 1
H33A H 0.3800 0.7136 0.9665 0.225 Uiso 0.25 1 calc R U P B 1
H33B H 0.3800 0.7864 0.9665 0.225 Uiso 0.25 1 calc R U P B 1
C34 C 0.4113(13) 0.7500 0.838(2) 0.183(14) Uiso 0.5 2 d DS U P B 1
H34A H 0.3932 0.7137 0.8102 0.220 Uiso 0.25 1 calc R U P B 1
H34B H 0.3932 0.7863 0.8102 0.220 Uiso 0.25 1 calc R U P B 1
C31A C 0.4834(12) 0.8055(13) 0.8853(19) 0.204(12) Uiso 0.5 1 d . . P B 2
H31C H 0.5206 0.8037 0.9181 0.245 Uiso 0.5 1 calc R U P B 2
H31D H 0.4789 0.8450 0.8541 0.245 Uiso 0.5 1 calc R U P B 2
C32A C 0.4347(14) 0.7903(13) 0.943(2) 0.235(16) Uiso 0.5 1 d . . P B 2
H32C H 0.3983 0.8064 0.9176 0.282 Uiso 0.5 1 calc R U P B 2
H32D H 0.4399 0.8064 1.0062 0.282 Uiso 0.5 1 calc R U P B 2
O101 O 0.5866(18) 0.7500 0.322(3) 0.32(2) Uiso 0.5 2 d S . P . .
C101 C 0.5601(12) 0.7990(13) 0.290(2) 0.199(12) Uiso 0.5 1 d . . P . .
H10A H 0.5874 0.8244 0.2550 0.238 Uiso 0.5 1 calc R U P . .
H10B H 0.5446 0.8232 0.3417 0.238 Uiso 0.5 1 calc R U P . .
C102 C 0.5143(9) 0.7789(9) 0.2322(14) 0.158(10) Uiso 0.5 1 d . . P . .
H10C H 0.4770 0.7943 0.2554 0.189 Uiso 0.5 1 calc R U P . .
H10D H 0.5200 0.7943 0.1691 0.189 Uiso 0.5 1 calc R U P . .
O201 O 0.8509(10) 0.7500 0.3238(17) 0.174(9) Uiso 0.5 2 d S . P . .
C201 C 0.8273(8) 0.7011(9) 0.2816(13) 0.111(7) Uiso 0.5 1 d . . P . .
H20D H 0.8223 0.6675 0.3257 0.134 Uiso 0.5 1 calc R U P . .
H20E H 0.8521 0.6872 0.2307 0.134 Uiso 0.5 1 calc R U P . .
C202 C 0.7689(7) 0.7220(7) 0.2450(11) 0.111(8) Uiso 0.5 1 d . . P . .
H20F H 0.7628 0.7065 0.1820 0.133 Uiso 0.5 1 calc R U P . .
H20G H 0.7375 0.7065 0.2847 0.133 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Li Li -0.0003 0.0001 '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 O3 83.1(2) . .
O1 Ti1 C16 126.7(3) . .
O3 Ti1 C16 90.0(3) . .
O1 Ti1 C17 137.6(3) . .
O3 Ti1 C17 120.9(3) . .
C16 Ti1 C17 34.3(3) . .
O1 Ti1 C15 93.0(3) . .
O3 Ti1 C15 88.0(3) . .
C16 Ti1 C15 33.7(3) . .
C17 Ti1 C15 57.2(3) . .
O1 Ti1 C19 79.8(3) . .
O3 Ti1 C19 117.9(3) . .
C16 Ti1 C19 57.3(3) . .
C17 Ti1 C19 58.4(3) . .
C15 Ti1 C19 34.8(3) . .
O1 Ti1 S1 82.64(19) . .
O3 Ti1 S1 127.75(18) . .
C16 Ti1 S1 137.1(3) . .
C17 Ti1 S1 102.8(3) . .
C15 Ti1 S1 142.7(3) . .
C19 Ti1 S1 108.5(3) . .
O1 Ti1 C18 104.6(3) . .
O3 Ti1 C18 143.9(3) . .
C16 Ti1 C18 56.8(3) . .
C17 Ti1 C18 35.2(3) . .
C15 Ti1 C18 56.8(3) . .
C19 Ti1 C18 34.4(3) . .
S1 Ti1 C18 88.4(3) . .
O1 Ti1 S2 143.13(17) . .
O3 Ti1 S2 82.60(18) . .
C16 Ti1 S2 87.1(3) . .
C17 Ti1 S2 78.2(3) . .
C15 Ti1 S2 120.2(3) . .
C19 Ti1 S2 136.6(3) . .
S1 Ti1 S2 79.70(12) . .
C18 Ti1 S2 106.9(3) . .
C6 S1 Ti1 110.4(4) . .
C8 S2 Ti1 100.2(3) . .
O2 Li1 O2 118.8(12) 7_575 .
O2 Li1 O6 103.1(8) 7_575 .
O2 Li1 O6 103.1(8) . .
O2 Li1 O5 114.1(7) 7_575 .
O2 Li1 O5 114.1(7) . .
O6 Li1 O5 100.2(10) . .
O4 Li2 O4 119.4(12) 7_575 .
O4 Li2 O7 108.8(7) 7_575 .
O4 Li2 O7 108.8(7) . .
O4 Li2 O8 107.9(7) 7_575 .
O4 Li2 O8 107.9(7) . .
O7 Li2 O8 102.8(10) . .
C7 O1 Ti1 150.7(8) . .
C7 O2 Li1 131.4(10) . .
C14 O3 Ti1 136.4(6) . .
C14 O4 Li2 169.4(10) . .
C25A O6 C25A 102(3) . 7_575
C25 O6 C25 110(2) . 7_575
C25A O6 Li1 128.9(14) . .
C25A O6 Li1 128.9(14) 7_575 .
C25 O6 Li1 116.4(13) . .
C25 O6 Li1 116.4(13) 7_575 .
C2 C1 C6 117.1(11) . .
C2 C1 C7 114.3(12) . .
C6 C1 C7 128.6(11) . .
C1 C2 C3 122.3(12) . .
C4 C3 C2 119.9(13) . .
C3 C4 C5 118.6(13) . .
C4 C5 C6 121.4(12) . .
C1 C6 C5 120.7(11) . .
C1 C6 S1 125.8(9) . .
C5 C6 S1 113.5(9) . .
O2 C7 O1 122.3(12) . .
O2 C7 C1 124.7(11) . .
O1 C7 C1 113.0(11) . .
C9 C8 C13 117.8(9) . .
C9 C8 S2 116.4(9) . .
C13 C8 S2 125.7(8) . .
C10 C9 C8 119.5(10) . .
C11 C10 C9 123.3(11) . .
C12 C11 C10 116.3(11) . .
C11 C12 C13 123.6(11) . .
C8 C13 C12 119.5(9) . .
C8 C13 C14 125.2(10) . .
C12 C13 C14 115.0(10) . .
O4 C14 O3 120.5(10) . .
O4 C14 C13 123.2(10) . .
O3 C14 C13 116.4(10) . .
C16 C15 C19 108.9(9) . .
C16 C15 C20 127.2(10) . .
C19 C15 C20 124.0(10) . .
C16 C15 Ti1 72.8(5) . .
C19 C15 Ti1 72.8(5) . .
C20 C15 Ti1 120.5(5) . .
C15 C16 C17 110.1(9) . .
C15 C16 C21 124.6(10) . .
C17 C16 C21 125.3(10) . .
C15 C16 Ti1 73.5(5) . .
C17 C16 Ti1 73.1(5) . .
C21 C16 Ti1 120.5(5) . .
C16 C17 C18 105.7(9) . .
C16 C17 C22 128.9(10) . .
C18 C17 C22 124.2(11) . .
C16 C17 Ti1 72.7(5) . .
C18 C17 Ti1 72.8(5) . .
C22 C17 Ti1 128.9(6) . .
C19 C18 C17 109.2(10) . .
C19 C18 C23 126.9(10) . .
C17 C18 C23 123.7(11) . .
C19 C18 Ti1 72.8(5) . .
C17 C18 Ti1 72.0(5) . .
C23 C18 Ti1 125.3(5) . .
C18 C19 C15 106.0(9) . .
C18 C19 C24 126.1(10) . .
C15 C19 C24 127.6(10) . .
C18 C19 Ti1 72.8(5) . .
C15 C19 Ti1 72.3(5) . .
C24 C19 Ti1 124.5(6) . .
O6 C25 C26 108.3(17) . .
C25 C26 C26 103.8(8) . 7_575
O6 C25A C26A 104.1(18) . .
C26A C26A C25A 101.3(9) 7_575 .
C27A O7 C27A 87(2) 7_575 .
C27 O7 C27 97.7(17) . 7_575
C27A O7 Li2 125.0(11) 7_575 .
C27A O7 Li2 125.0(11) . .
C27 O7 Li2 125.2(9) . .
C27 O7 Li2 125.2(9) 7_575 .
C28 C27 O7 99.7(14) . .
C28 C28 C27 106.0(10) 7_575 .
C28A C27A O7 119(2) . .
C28A C27A C27A 76.7(16) . 7_575
O7 C27A C27A 46.6(10) . 7_575
C28A C28A C27A 103.3(16) 7_575 .
C34 O8 C31 115(2) . .
C31A O8 C31A 102(2) 7_575 .
C34 O8 Li2 141.1(16) . .
C31 O8 Li2 104.1(17) . .
C31A O8 Li2 111.8(12) 7_575 .
C31A O8 Li2 111.8(12) . .
O8 C31 C32 105(2) . .
C31 C32 C33 107.1(17) . .
C34 C33 C32 104.1(16) . .
O8 C34 C33 108.8(19) . .
C32A C31A O8 94(2) . .
C31A C32A C32A 103.4(18) . 7_575
C101 O101 C101 109(4) 7_575 .
O101 C101 C102 107(3) . .
C102 C102 C101 108.1(15) 7_575 .
C201 O201 C201 105(3) . 7_575
O201 C201 C202 106.0(19) . .
C202 C202 C201 107.6(10) 7_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.986(6) .
Ti1 O3 2.016(5) .
Ti1 C16 2.380(9) .
Ti1 C17 2.385(9) .
Ti1 C15 2.389(9) .
Ti1 C19 2.395(9) .
Ti1 S1 2.390(3) .
Ti1 C18 2.395(9) .
Ti1 S2 2.414(3) .
S1 C6 1.768(10) .
S2 C8 1.760(10) .
Li1 O2 1.871(13) 7_575
Li1 O2 1.871(13) .
Li1 O6 1.90(2) .
Li1 O5 2.03(2) .
Li2 O4 1.782(12) 7_575
Li2 O4 1.782(12) .
Li2 O7 1.973(19) .
Li2 O8 2.02(2) .
O1 C7 1.321(10) .
O2 C7 1.187(12) .
O3 C14 1.329(9) .
O4 C14 1.195(10) .
O6 C25A 1.382(16) .
O6 C25A 1.382(16) 7_575
O6 C25 1.401(15) .
O6 C25 1.401(15) 7_575
C1 C2 1.376(12) .
C1 C6 1.385(12) .
C1 C7 1.489(14) .
C2 C3 1.407(12) .
C3 C4 1.368(13) .
C4 C5 1.375(12) .
C5 C6 1.400(11) .
C8 C9 1.408(11) .
C8 C13 1.401(12) .
C9 C10 1.393(11) .
C10 C11 1.387(12) .
C11 C12 1.355(12) .
C12 C13 1.409(11) .
C13 C14 1.485(12) .
C15 C16 1.384(11) .
C15 C19 1.432(11) .
C15 C20 1.502(10) .
C16 C17 1.404(11) .
C16 C21 1.536(10) .
C17 C18 1.444(11) .
C17 C22 1.503(10) .
C18 C19 1.415(11) .
C18 C23 1.528(11) .
C19 C24 1.493(11) .
C25 C26 1.566(15) .
C26 C26 1.553(17) 7_575
C25A C26A 1.572(15) .
C26A C26A 1.529(18) 7_575
O7 C27A 1.44(2) 7_575
O7 C27A 1.44(2) .
O7 C27 1.534(18) .
O7 C27 1.534(18) 7_575
C27 C28 1.54(2) .
C28 C28 1.46(4) 7_575
C27A C28A 1.45(3) .
C27A C27A 1.98(5) 7_575
C28A C28A 1.31(6) 7_575
O8 C34 1.44(3) .
O8 C31 1.47(3) .
O8 C31A 1.55(3) 7_575
O8 C31A 1.55(3) .
C31 C32 1.59(3) .
C32 C33 1.60(3) .
C33 C34 1.57(3) .
C31A C32A 1.42(3) .
C32A C32A 1.75(6) 7_575
O101 C101 1.30(3) 7_575
O101 C101 1.30(3) .
C101 C102 1.40(3) .
C102 C102 1.26(4) 7_575
O201 C201 1.333(19) .
O201 C201 1.333(19) 7_575
C201 C202 1.50(2) .
C202 C202 1.22(3) 7_575
