#------------------------------------------------------------------------------
#$Date: 2019-11-14 03:52:39 +0100 (Thu 14 de Nov de 2019) $
#$Revision: 227752 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/44/7124496.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_7124496
loop_
_publ_author_name
'Liu, Gang'
'Yang, Xing'
'Bonnefont, Antoine'
'Lv, Yaokang'
'Chen, Jun'
'Dan, Wenyan'
'Chen, Zuofeng'
'Ruhlmann, Laurent'
'Wright, Dominic S.'
'Zhang, Cheng'
_publ_section_title
;
 Conjugated hybrid films based on a new polyoxotitanate monomer.
;
_journal_issue                   100
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14132
_journal_page_last               14135
_journal_paper_doi               10.1039/c8cc07527a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C27 H35 O12 S3 Ti3'
_chemical_formula_weight         791.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-12 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                105.493(2)
_cell_angle_beta                 99.264(2)
_cell_angle_gamma                107.574(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2226(7)
_cell_length_b                   13.5319(9)
_cell_length_c                   13.5794(9)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.01
_cell_volume                     1664.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35237
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         3.014
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6398
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7666
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+2.8264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6940
_reflns_number_total             7666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc07527a2.cif
_cod_data_source_block           mo_170309c
_cod_database_code               7124496
_shelx_shelxl_version_number     2014/7
_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   0.732
_shelx_estimated_absorpt_t_max   0.871
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.53960(3) 0.17654(3) 0.61017(2) 0.00835(8) Uani 1 1 d . . . . .
Ti2 Ti 0.66228(3) -0.03746(3) 0.61511(2) 0.00855(8) Uani 1 1 d . . . . .
Ti02 Ti 0.29676(3) -0.08914(3) 0.54700(3) 0.00869(8) Uani 1 1 d . . . . .
S1 S 1.00580(7) 0.66625(5) 0.89503(5) 0.03140(14) Uani 1 1 d . . . . .
C7 C 1.1126(2) 0.12699(16) 0.64511(16) 0.0145(4) Uani 1 1 d D U . . .
H7A H 1.1630 0.1534 0.5953 0.017 Uiso 1 1 calc R U . A 1
H7B H 1.1458 0.0702 0.6614 0.017 Uiso 1 1 calc R U . A 1
C8 C 1.1453(10) 0.2217(8) 0.7457(7) 0.0134(14) Uani 0.805(3) 1 d D U P B 1
C9 C 1.0566(8) 0.2824(7) 0.7739(4) 0.0188(11) Uani 0.805(3) 1 d D U P B 1
H9 H 0.9641 0.2649 0.7310 0.023 Uiso 0.805(3) 1 calc R U P B 1
C10 C 1.1155(13) 0.3674(10) 0.8674(9) 0.0298(19) Uani 0.805(3) 1 d D U P B 1
H10 H 1.0714 0.4162 0.8976 0.036 Uiso 0.805(3) 1 calc R U P B 1
S2 S 1.28541(17) 0.37292(14) 0.92338(10) 0.0321(3) Uani 0.805(3) 1 d D U P B 1
C11 C 1.2707(8) 0.2604(8) 0.8207(7) 0.0239(16) Uani 0.805(3) 1 d D U P B 1
H11 H 1.3419 0.2289 0.8168 0.029 Uiso 0.805(3) 1 calc R U P B 1
C8' C 1.156(4) 0.229(4) 0.741(3) 0.0134(14) Uani 0.195(3) 1 d D U P B 2
C9' C 1.285(4) 0.275(3) 0.823(3) 0.020(4) Uani 0.195(3) 1 d D U P B 2
H9' H 1.3671 0.2579 0.8150 0.024 Uiso 0.195(3) 1 calc R U P B 2
C10' C 1.281(3) 0.345(2) 0.915(2) 0.035(5) Uani 0.195(3) 1 d D U P B 2
H10' H 1.3458 0.3694 0.9823 0.042 Uiso 0.195(3) 1 calc R U P B 2
S2' S 1.1327(16) 0.3842(12) 0.8842(10) 0.0308(18) Uani 0.195(3) 1 d D U P B 2
C11' C 1.068(4) 0.285(3) 0.762(2) 0.0188(11) Uani 0.195(3) 1 d D U P B 2
H11' H 0.9805 0.2702 0.7139 0.023 Uiso 0.195(3) 1 calc R U P B 2
S3 S 0.43255(7) 0.60821(5) 0.77155(5) 0.02842(13) Uani 1 1 d . . . . .
O1 O 0.70505(14) 0.31661(11) 0.62537(11) 0.0137(3) Uani 1 1 d . . . . .
O2 O 0.81462(15) 0.25742(11) 0.50539(11) 0.0148(3) Uani 1 1 d . . . . .
O3 O 0.90781(14) 0.10377(11) 0.51741(11) 0.0130(3) Uani 1 1 d . . . . .
O4 O 0.87823(14) 0.01693(11) 0.63542(11) 0.0132(3) Uani 1 1 d . . . . .
O5 O 0.43451(14) 0.27891(11) 0.58283(11) 0.0136(3) Uani 1 1 d . . . . .
O6 O 0.29883(14) 0.18208(11) 0.41803(11) 0.0135(3) Uani 1 1 d . . . . .
O7 O 0.55599(14) 0.21243(11) 0.74850(10) 0.0130(3) Uani 1 1 d . . . . .
O8 O 0.68360(15) -0.02187(12) 0.75104(11) 0.0158(3) Uani 1 1 d . . . . .
O9 O 0.27332(15) -0.07133(12) 0.67463(11) 0.0148(3) Uani 1 1 d . . . . .
O10 O 0.67212(13) 0.10355(10) 0.60930(10) 0.0098(2) Uani 1 1 d . . . . .
O11 O 0.46593(13) -0.12058(10) 0.55673(10) 0.0098(2) Uani 1 1 d . . . . .
O12 O 0.36266(13) 0.05992(10) 0.55194(10) 0.0098(2) Uani 1 1 d . . . . .
C1 C 0.9054(2) 0.44798(16) 0.60344(17) 0.0189(4) Uani 1 1 d . . . . .
H1A H 1.0014 0.4450 0.6061 0.023 Uiso 1 1 calc R U . . .
H1B H 0.8805 0.4761 0.5456 0.023 Uiso 1 1 calc R U . . .
C2 C 0.9112(2) 0.52830(16) 0.70646(17) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.7955(2) 0.55837(17) 0.73243(17) 0.0189(4) Uani 1 1 d . . . . .
H3 H 0.7031 0.5293 0.6853 0.023 Uiso 1 1 calc R U . . .
C4 C 0.8313(2) 0.63386(18) 0.83271(18) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.7681 0.6637 0.8629 0.027 Uiso 1 1 calc R U . . .
C5 C 1.0315(2) 0.58155(18) 0.78783(19) 0.0245(5) Uani 1 1 d . . . . .
H5 H 1.1197 0.5726 0.7852 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8001(2) 0.33176(16) 0.57648(15) 0.0131(4) Uani 1 1 d . . . . .
C12 C 0.9545(2) 0.07799(15) 0.59480(15) 0.0118(4) Uani 1 1 d . . . . .
C13 C 0.2661(2) 0.34567(17) 0.50435(17) 0.0185(4) Uani 1 1 d . . . . .
H13A H 0.2560 0.3581 0.4354 0.022 Uiso 1 1 calc R U . . .
H13B H 0.1691 0.3117 0.5111 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3370(2) 0.45598(16) 0.59082(17) 0.0168(4) Uani 1 1 d . . . . .
C15 C 0.3497(3) 0.47245(19) 0.69559(19) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.3163 0.4150 0.7235 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4512(3) 0.64689(18) 0.66318(19) 0.0255(5) Uani 1 1 d . . . . .
H16 H 0.4939 0.7206 0.6655 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3963(2) 0.55707(18) 0.57252(18) 0.0220(4) Uani 1 1 d . . . . .
H17 H 0.3975 0.5617 0.5041 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3406(2) 0.26369(15) 0.50191(15) 0.0124(4) Uani 1 1 d . . . . .
C19 C 0.6607(2) 0.24651(17) 0.84660(16) 0.0176(4) Uani 1 1 d . . . . .
H19 H 0.7358 0.2152 0.8335 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7284(3) 0.3704(2) 0.8871(2) 0.0417(7) Uani 1 1 d . . . . .
H20A H 0.7741 0.3951 0.8353 0.063 Uiso 1 1 calc R U . . .
H20B H 0.7999 0.3945 0.9545 0.063 Uiso 1 1 calc R U . . .
H20C H 0.6553 0.4022 0.8977 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5915(3) 0.2020(3) 0.9239(2) 0.0399(7) Uani 1 1 d . . . . .
H21A H 0.5267 0.2394 0.9446 0.060 Uiso 1 1 calc R U . . .
H21B H 0.6650 0.2149 0.9869 0.060 Uiso 1 1 calc R U . . .
H21C H 0.5380 0.1228 0.8903 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7584(4) -0.0187(4) 0.8484(3) 0.0798(14) Uani 1 1 d . U . . .
H22 H 0.7186 0.0310 0.8922 0.096 Uiso 1 1 calc R U . . .
C23 C 0.9047(3) 0.0598(2) 0.8870(2) 0.0324(6) Uani 1 1 d . U . . .
H23A H 0.9630 0.0325 0.8442 0.049 Uiso 1 1 calc R U . . .
H23B H 0.9425 0.0685 0.9612 0.049 Uiso 1 1 calc R U . . .
H23C H 0.9068 0.1310 0.8816 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7060(4) -0.1036(3) 0.8843(3) 0.0774(15) Uani 1 1 d . U . . .
H24A H 0.6204 -0.1632 0.8434 0.093 Uiso 1 1 calc R U . . .
H24B H 0.7549 -0.1032 0.9502 0.093 Uiso 1 1 calc R U . . .
C25 C 0.2171(3) -0.0829(3) 0.7616(2) 0.0342(6) Uani 1 1 d . . . . .
H25 H 0.2238 -0.0085 0.8056 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3055(4) -0.1222(3) 0.8279(3) 0.0516(8) Uani 1 1 d . . . . .
H26A H 0.2978 -0.1964 0.7873 0.077 Uiso 1 1 calc R U . . .
H26B H 0.2722 -0.1239 0.8914 0.077 Uiso 1 1 calc R U . . .
H26C H 0.4050 -0.0724 0.8487 0.077 Uiso 1 1 calc R U . . .
C27 C 0.0605(3) -0.1558(3) 0.7190(3) 0.0416(7) Uani 1 1 d . . . . .
H27A H 0.0100 -0.1220 0.6787 0.062 Uiso 1 1 calc R U . . .
H27B H 0.0197 -0.1641 0.7782 0.062 Uiso 1 1 calc R U . . .
H27C H 0.0508 -0.2283 0.6726 0.062 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 0.0033 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'
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
O7 Ti1 O12 102.92(6) . .
O7 Ti1 O10 95.70(6) . .
O12 Ti1 O10 103.27(6) . .
O7 Ti1 O1 93.87(6) . .
O12 Ti1 O1 158.81(6) . .
O10 Ti1 O1 87.59(6) . .
O7 Ti1 O5 96.72(6) . .
O12 Ti1 O5 87.24(6) . .
O10 Ti1 O5 161.49(6) . .
O1 Ti1 O5 77.93(6) . .
O7 Ti1 O11 173.25(6) . 2_656
O12 Ti1 O11 77.77(5) . 2_656
O10 Ti1 O11 77.65(5) . 2_656
O1 Ti1 O11 87.07(5) . 2_656
O5 Ti1 O11 90.01(5) . 2_656
O7 Ti1 Ti2 145.51(5) . 2_656
O12 Ti1 Ti2 43.21(4) . 2_656
O10 Ti1 Ti2 98.70(4) . 2_656
O1 Ti1 Ti2 117.82(4) . 2_656
O5 Ti1 Ti2 78.41(4) . 2_656
O11 Ti1 Ti2 36.70(3) 2_656 2_656
O7 Ti1 Ti02 137.17(5) . 2_656
O12 Ti1 Ti02 98.61(4) . 2_656
O10 Ti1 Ti02 42.99(4) . 2_656
O1 Ti1 Ti02 76.83(4) . 2_656
O5 Ti1 Ti02 121.06(4) . 2_656
O11 Ti1 Ti02 36.70(3) 2_656 2_656
Ti2 Ti1 Ti02 68.330(12) 2_656 2_656
O8 Ti2 O11 102.30(6) . .
O8 Ti2 O10 104.02(6) . .
O11 Ti2 O10 101.66(6) . .
O8 Ti2 O4 91.38(6) . .
O11 Ti2 O4 161.38(6) . .
O10 Ti2 O4 86.93(6) . .
O8 Ti2 O6 92.59(6) . 2_656
O11 Ti2 O6 89.05(6) . 2_656
O10 Ti2 O6 157.62(6) . 2_656
O4 Ti2 O6 77.65(5) . 2_656
O8 Ti2 O12 178.69(6) . 2_656
O11 Ti2 O12 77.75(5) . 2_656
O10 Ti2 O12 77.23(5) . 2_656
O4 Ti2 O12 88.29(5) . 2_656
O6 Ti2 O12 86.09(5) 2_656 2_656
O8 Ti2 Ti1 143.22(5) . 2_656
O11 Ti2 Ti1 43.46(4) . 2_656
O10 Ti2 Ti1 97.44(4) . 2_656
O4 Ti2 Ti1 119.57(4) . 2_656
O6 Ti2 Ti1 76.80(4) 2_656 2_656
O12 Ti2 Ti1 36.43(3) 2_656 2_656
O8 Ti2 Ti02 144.47(5) . 2_656
O11 Ti2 Ti02 97.74(4) . 2_656
O10 Ti2 Ti02 42.66(4) . 2_656
O4 Ti2 Ti02 77.31(4) . 2_656
O6 Ti2 Ti02 116.93(4) 2_656 2_656
O12 Ti2 Ti02 36.61(3) 2_656 2_656
Ti1 Ti2 Ti02 67.622(11) 2_656 2_656
O9 Ti02 O11 102.78(6) . .
O9 Ti02 O12 100.13(6) . .
O11 Ti02 O12 101.97(6) . .
O9 Ti02 O3 93.61(6) . 2_656
O11 Ti02 O3 157.90(6) . 2_656
O12 Ti02 O3 89.43(6) . 2_656
O9 Ti02 O2 93.17(6) . 2_656
O11 Ti02 O2 87.51(6) . 2_656
O12 Ti02 O2 161.42(6) . 2_656
O3 Ti02 O2 76.75(6) 2_656 2_656
O9 Ti02 O10 177.50(6) . 2_656
O11 Ti02 O10 78.10(5) . 2_656
O12 Ti02 O10 77.39(5) . 2_656
O3 Ti02 O10 86.16(5) 2_656 2_656
O2 Ti02 O10 89.20(5) 2_656 2_656
O9 Ti02 Ti1 144.62(5) . 2_656
O11 Ti02 Ti1 43.31(4) . 2_656
O12 Ti02 Ti1 97.69(4) . 2_656
O3 Ti02 Ti1 116.95(4) 2_656 2_656
O2 Ti02 Ti1 78.16(4) 2_656 2_656
O10 Ti02 Ti1 36.84(3) 2_656 2_656
O9 Ti02 Ti2 140.93(5) . 2_656
O11 Ti02 Ti2 98.15(4) . 2_656
O12 Ti02 Ti2 42.82(4) . 2_656
O3 Ti02 Ti2 77.32(4) 2_656 2_656
O2 Ti02 Ti2 120.55(4) 2_656 2_656
O10 Ti02 Ti2 36.62(3) 2_656 2_656
Ti1 Ti02 Ti2 67.953(11) 2_656 2_656
C5 S1 C4 92.52(11) . .
C12 C7 C8 109.6(4) . .
C12 C7 C8' 113.0(15) . .
C12 C7 H7A 109.7 . .
C8 C7 H7A 109.7 . .
C12 C7 H7B 109.7 . .
C8 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C11 C8 C9 111.9(4) . .
C11 C8 C7 121.3(6) . .
C9 C8 C7 126.7(6) . .
C10 C9 C8 114.4(6) . .
C10 C9 H9 122.8 . .
C8 C9 H9 122.8 . .
C9 C10 S2 109.4(8) . .
C9 C10 H10 125.3 . .
S2 C10 H10 125.3 . .
C11 S2 C10 92.1(4) . .
C8 C11 S2 112.1(4) . .
C8 C11 H11 124.0 . .
S2 C11 H11 124.0 . .
C11' C8' C9' 111.3(14) . .
C11' C8' C7 122(2) . .
C9' C8' C7 127(2) . .
C10' C9' C8' 114(2) . .
C10' C9' H9' 122.8 . .
C8' C9' H9' 122.8 . .
C9' C10' S2' 107.5(18) . .
C9' C10' H10' 126.3 . .
S2' C10' H10' 126.3 . .
C11' S2' C10' 92.0(13) . .
C8' C11' S2' 112.3(16) . .
C8' C11' H11' 123.8 . .
S2' C11' H11' 123.8 . .
C16 S3 C15 92.21(11) . .
C6 O1 Ti1 131.18(13) . .
C6 O2 Ti02 128.59(13) . 2_656
C12 O3 Ti02 129.30(12) . 2_656
C12 O4 Ti2 130.04(12) . .
C18 O5 Ti1 128.70(12) . .
C18 O6 Ti2 130.86(12) . 2_656
C19 O7 Ti1 140.51(13) . .
C22 O8 Ti2 152.4(2) . .
C25 O9 Ti02 163.38(16) . .
Ti1 O10 Ti2 133.56(7) . .
Ti1 O10 Ti02 100.16(6) . 2_656
Ti2 O10 Ti02 100.72(6) . 2_656
Ti2 O11 Ti02 135.53(7) . .
Ti2 O11 Ti1 99.85(6) . 2_656
Ti02 O11 Ti1 99.99(6) . 2_656
Ti1 O12 Ti02 133.71(7) . .
Ti1 O12 Ti2 100.36(6) . 2_656
Ti02 O12 Ti2 100.57(6) . 2_656
C2 C1 C6 114.95(17) . .
C2 C1 H1A 108.5 . .
C6 C1 H1A 108.5 . .
C2 C1 H1B 108.5 . .
C6 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C5 C2 C3 111.51(19) . .
C5 C2 C1 122.7(2) . .
C3 C2 C1 125.75(19) . .
C4 C3 C2 113.3(2) . .
C4 C3 H3 123.4 . .
C2 C3 H3 123.4 . .
C3 C4 S1 110.37(17) . .
C3 C4 H4 124.8 . .
S1 C4 H4 124.8 . .
C2 C5 S1 112.32(18) . .
C2 C5 H5 123.8 . .
S1 C5 H5 123.8 . .
O2 C6 O1 124.85(18) . .
O2 C6 C1 116.64(17) . .
O1 C6 C1 118.50(17) . .
O4 C12 O3 124.75(17) . .
O4 C12 C7 117.48(17) . .
O3 C12 C7 117.73(17) . .
C14 C13 C18 116.53(17) . .
C14 C13 H13A 108.2 . .
C18 C13 H13A 108.2 . .
C14 C13 H13B 108.2 . .
C18 C13 H13B 108.2 . .
H13A C13 H13B 107.3 . .
C15 C14 C17 111.31(19) . .
C15 C14 C13 124.63(19) . .
C17 C14 C13 124.04(19) . .
C14 C15 S3 112.34(17) . .
C14 C15 H15 123.8 . .
S3 C15 H15 123.8 . .
C17 C16 S3 110.69(17) . .
C17 C16 H16 124.7 . .
S3 C16 H16 124.7 . .
C16 C17 C14 113.4(2) . .
C16 C17 H17 123.3 . .
C14 C17 H17 123.3 . .
O6 C18 O5 124.68(17) . .
O6 C18 C13 115.98(17) . .
O5 C18 C13 119.29(17) . .
O7 C19 C20 108.93(17) . .
O7 C19 C21 109.23(18) . .
C20 C19 C21 112.6(2) . .
O7 C19 H19 108.7 . .
C20 C19 H19 108.7 . .
C21 C19 H19 108.7 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C22 O8 118.6(3) . .
C24 C22 C23 124.5(3) . .
O8 C22 C23 114.7(2) . .
C24 C22 H22 95.0 . .
O8 C22 H22 95.0 . .
C23 C22 H22 95.0 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 120.0 . .
C22 C24 H24B 120.0 . .
H24A C24 H24B 120.0 . .
O9 C25 C26 109.3(2) . .
O9 C25 C27 108.4(2) . .
C26 C25 C27 115.2(2) . .
O9 C25 H25 107.9 . .
C26 C25 H25 107.9 . .
C27 C25 H25 107.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O7 1.7762(13) .
Ti1 O12 1.8806(13) .
Ti1 O10 1.9020(13) .
Ti1 O1 2.0588(14) .
Ti1 O5 2.0630(14) .
Ti1 O11 2.1747(13) 2_656
Ti1 Ti2 3.1153(5) 2_656
Ti1 Ti02 3.1222(5) 2_656
Ti2 O8 1.7703(14) .
Ti2 O11 1.8896(13) .
Ti2 O10 1.9037(13) .
Ti2 O4 2.0507(13) .
Ti2 O6 2.0609(14) 2_656
Ti2 O12 2.1683(13) 2_656
Ti2 Ti1 3.1153(5) 2_656
Ti2 Ti02 3.1360(5) 2_656
Ti02 O9 1.7506(14) .
Ti02 O11 1.8947(13) .
Ti02 O12 1.9025(13) .
Ti02 O3 2.0605(14) 2_656
Ti02 O2 2.0726(14) 2_656
Ti02 O10 2.1629(13) 2_656
Ti02 Ti1 3.1222(5) 2_656
Ti02 Ti2 3.1359(5) 2_656
S1 C5 1.707(2) .
S1 C4 1.713(2) .
C7 C12 1.507(3) .
C7 C8 1.510(4) .
C7 C8' 1.510(14) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C11 1.358(7) .
C8 C9 1.427(6) .
C9 C10 1.361(10) .
C9 H9 0.9500 .
C10 S2 1.751(11) .
C10 H10 0.9500 .
S2 C11 1.716(6) .
C11 H11 0.9500 .
C8' C11' 1.36(2) .
C8' C9' 1.42(2) .
C9' C10' 1.36(2) .
C9' H9' 0.9500 .
C10' S2' 1.771(18) .
C10' H10' 0.9500 .
S2' C11' 1.710(19) .
C11' H11' 0.9500 .
S3 C16 1.708(2) .
S3 C15 1.710(2) .
O1 C6 1.260(2) .
O2 C6 1.258(2) .
O2 Ti02 2.0726(14) 2_656
O3 C12 1.261(2) .
O3 Ti02 2.0606(14) 2_656
O4 C12 1.260(2) .
O5 C18 1.262(2) .
O6 C18 1.259(2) .
O6 Ti2 2.0610(14) 2_656
O7 C19 1.431(2) .
O8 C22 1.400(3) .
O9 C25 1.419(3) .
O10 Ti02 2.1629(13) 2_656
O11 Ti1 2.1747(13) 2_656
O12 Ti2 2.1682(13) 2_656
C1 C2 1.504(3) .
C1 C6 1.519(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C5 1.362(3) .
C2 C3 1.427(3) .
C3 C4 1.379(3) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C5 H5 0.9500 .
C13 C14 1.506(3) .
C13 C18 1.520(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.358(3) .
C14 C17 1.425(3) .
C15 H15 0.9500 .
C16 C17 1.369(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C19 C20 1.509(3) .
C19 C21 1.512(3) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.361(4) .
C22 C23 1.460(4) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9500 .
C24 H24B 0.9500 .
C25 C26 1.481(4) .
C25 C27 1.522(4) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 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
C12 C7 C8 C11 161.6(11) . .
C12 C7 C8 C9 -20.0(15) . .
C11 C8 C9 C10 1.6(17) . .
C7 C8 C9 C10 -176.9(12) . .
C8 C9 C10 S2 -0.4(15) . .
C9 C10 S2 C11 -0.7(11) . .
C9 C8 C11 S2 -2.1(15) . .
C7 C8 C11 S2 176.5(9) . .
C10 S2 C11 C8 1.6(12) . .
C12 C7 C8' C11' -16(7) . .
C12 C7 C8' C9' 160(5) . .
C11' C8' C9' C10' 15(8) . .
C7 C8' C9' C10' -162(5) . .
C8' C9' C10' S2' -17(6) . .
C9' C10' S2' C11' 11(4) . .
C9' C8' C11' S2' -5(7) . .
C7 C8' C11' S2' 171(4) . .
C10' S2' C11' C8' -3(5) . .
O12 Ti1 O7 C19 141.64(19) . .
O10 Ti1 O7 C19 36.6(2) . .
O1 Ti1 O7 C19 -51.4(2) . .
O5 Ti1 O7 C19 -129.66(19) . .
Ti2 Ti1 O7 C19 151.04(16) 2_656 .
Ti02 Ti1 O7 C19 23.4(2) 2_656 .
O11 Ti2 O8 C22 139.8(4) . .
O10 Ti2 O8 C22 -114.7(4) . .
O4 Ti2 O8 C22 -27.5(4) . .
O6 Ti2 O8 C22 50.2(4) 2_656 .
Ti1 Ti2 O8 C22 121.5(4) 2_656 .
Ti02 Ti2 O8 C22 -97.3(4) 2_656 .
O11 Ti02 O9 C25 -119.6(5) . .
O12 Ti02 O9 C25 135.6(5) . .
O3 Ti02 O9 C25 45.5(5) 2_656 .
O2 Ti02 O9 C25 -31.4(5) 2_656 .
Ti1 Ti02 O9 C25 -105.3(5) 2_656 .
Ti2 Ti02 O9 C25 119.8(5) 2_656 .
O8 Ti2 O11 Ti02 80.55(11) . .
O10 Ti2 O11 Ti02 -26.81(11) . .
O4 Ti2 O11 Ti02 -143.03(14) . .
O6 Ti2 O11 Ti02 173.00(10) 2_656 .
O12 Ti2 O11 Ti02 -100.79(10) 2_656 .
Ti1 Ti2 O11 Ti02 -115.34(12) 2_656 .
Ti02 Ti2 O11 Ti02 -69.94(10) 2_656 .
O8 Ti2 O11 Ti1 -164.11(6) . 2_656
O10 Ti2 O11 Ti1 88.54(6) . 2_656
O4 Ti2 O11 Ti1 -27.7(2) . 2_656
O6 Ti2 O11 Ti1 -71.66(6) 2_656 2_656
O12 Ti2 O11 Ti1 14.55(5) 2_656 2_656
Ti02 Ti2 O11 Ti1 45.40(5) 2_656 2_656
O9 Ti02 O11 Ti2 -76.69(11) . .
O12 Ti02 O11 Ti2 26.75(11) . .
O3 Ti02 O11 Ti2 146.41(12) 2_656 .
O2 Ti02 O11 Ti2 -169.38(10) 2_656 .
O10 Ti02 O11 Ti2 100.91(10) 2_656 .
Ti1 Ti02 O11 Ti2 115.29(12) 2_656 .
Ti2 Ti02 O11 Ti2 70.10(10) 2_656 .
O9 Ti02 O11 Ti1 168.01(6) . 2_656
O12 Ti02 O11 Ti1 -88.55(6) . 2_656
O3 Ti02 O11 Ti1 31.12(17) 2_656 2_656
O2 Ti02 O11 Ti1 75.32(6) 2_656 2_656
O10 Ti02 O11 Ti1 -14.38(5) 2_656 2_656
Ti2 Ti02 O11 Ti1 -45.19(5) 2_656 2_656
O7 Ti1 O12 Ti02 -72.12(10) . .
O10 Ti1 O12 Ti02 27.03(11) . .
O1 Ti1 O12 Ti02 146.29(13) . .
O5 Ti1 O12 Ti02 -168.39(10) . .
O11 Ti1 O12 Ti02 101.01(10) 2_656 .
Ti2 Ti1 O12 Ti02 115.65(11) 2_656 .
Ti02 Ti1 O12 Ti02 70.61(9) 2_656 .
O7 Ti1 O12 Ti2 172.24(6) . 2_656
O10 Ti1 O12 Ti2 -88.62(6) . 2_656
O1 Ti1 O12 Ti2 30.64(18) . 2_656
O5 Ti1 O12 Ti2 75.96(6) . 2_656
O11 Ti1 O12 Ti2 -14.64(5) 2_656 2_656
Ti02 Ti1 O12 Ti2 -45.04(5) 2_656 2_656
C6 C1 C2 C5 119.3(2) . .
C6 C1 C2 C3 -60.4(3) . .
C5 C2 C3 C4 0.2(3) . .
C1 C2 C3 C4 179.91(19) . .
C2 C3 C4 S1 -0.7(2) . .
C5 S1 C4 C3 0.81(18) . .
C3 C2 C5 S1 0.5(2) . .
C1 C2 C5 S1 -179.30(16) . .
C4 S1 C5 C2 -0.73(18) . .
Ti02 O2 C6 O1 -5.0(3) 2_656 .
Ti02 O2 C6 C1 175.53(13) 2_656 .
Ti1 O1 C6 O2 -2.0(3) . .
Ti1 O1 C6 C1 177.38(13) . .
C2 C1 C6 O2 -164.09(18) . .
C2 C1 C6 O1 16.5(3) . .
Ti2 O4 C12 O3 -12.8(3) . .
Ti2 O4 C12 C7 164.85(12) . .
Ti02 O3 C12 O4 15.2(3) 2_656 .
Ti02 O3 C12 C7 -162.42(12) 2_656 .
C8 C7 C12 O4 -76.6(6) . .
C8' C7 C12 O4 -82(3) . .
C8 C7 C12 O3 101.2(6) . .
C8' C7 C12 O3 96(3) . .
C18 C13 C14 C15 -67.9(3) . .
C18 C13 C14 C17 113.7(2) . .
C17 C14 C15 S3 -0.1(3) . .
C13 C14 C15 S3 -178.67(16) . .
C16 S3 C15 C14 0.4(2) . .
C15 S3 C16 C17 -0.6(2) . .
S3 C16 C17 C14 0.7(3) . .
C15 C14 C17 C16 -0.4(3) . .
C13 C14 C17 C16 178.2(2) . .
Ti2 O6 C18 O5 9.9(3) 2_656 .
Ti2 O6 C18 C13 -167.67(13) 2_656 .
Ti1 O5 C18 O6 -4.2(3) . .
Ti1 O5 C18 C13 173.29(13) . .
C14 C13 C18 O6 -165.37(18) . .
C14 C13 C18 O5 16.9(3) . .
Ti1 O7 C19 C20 88.9(3) . .
Ti1 O7 C19 C21 -147.81(19) . .
Ti2 O8 C22 C24 -108.4(5) . .
Ti2 O8 C22 C23 55.3(7) . .
Ti02 O9 C25 C26 111.8(5) . .
Ti02 O9 C25 C27 -14.5(7) . .
