#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:47:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179155 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311693.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_4311693
loop_
_publ_author_name
'Yuan-Fu Deng'
'Zhao-Hui Zhou'
'Hui-Lin Wan'
_publ_section_title
;
 pH-Dependent Isolations and Spectroscopic, Structural, and Thermal
 Studies of Titanium Citrate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6266
_journal_page_last               6273
_journal_paper_doi               10.1021/ic0496018
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H32 Ba2 O29 Ti'
_chemical_formula_weight         1035.02
_chemical_name_common            'dibarium titanium(IV)citrate octahydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.311(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1605(11)
_cell_length_b                   10.4522(10)
_cell_length_c                   26.816(3)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.83
_cell_volume                     3127.3(6)
_computing_cell_refinement       'SAIRT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAIRT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Smart Apex Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18516
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SDABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.882
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7256
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                5713
_reflns_number_total             7256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0496018si20040727_105443.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3127.3(5)
_cod_database_code               4311693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba -0.47333(3) 0.13069(4) 0.189440(14) 0.01537(11) Uani 1 1 d . . .
Ba2 Ba 0.20565(4) 0.28655(4) 0.107188(15) 0.02243(12) Uani 1 1 d . . .
Ti1 Ti -0.19257(9) 0.11260(11) 0.12989(4) 0.0117(2) Uani 1 1 d . . .
O1 O -0.2200(3) 0.2027(4) 0.18937(15) 0.0137(9) Uani 1 1 d . . .
O2 O -0.0463(3) 0.2251(4) 0.13441(15) 0.0151(9) Uani 1 1 d . . .
O3 O 0.0465(4) 0.3756(5) 0.17743(16) 0.0226(11) Uani 1 1 d . . .
O4 O -0.4201(4) 0.3997(5) 0.19658(18) 0.0241(11) Uani 1 1 d D . .
O5 O -0.3309(4) 0.5283(5) 0.25087(18) 0.0277(12) Uani 1 1 d . . .
O6 O -0.1275(4) 0.1081(5) 0.30154(19) 0.0281(12) Uani 1 1 d D . .
O7 O 0.0134(4) 0.1242(5) 0.24580(17) 0.0242(11) Uani 1 1 d . . .
O11 O -0.3158(4) 0.2045(4) 0.09977(15) 0.0154(9) Uani 1 1 d . . .
O12 O -0.1580(4) 0.0847(4) 0.05784(15) 0.0167(10) Uani 1 1 d . . .
O13 O -0.2262(4) 0.1117(5) -0.01949(17) 0.0309(12) Uani 1 1 d . . .
O14 O -0.6480(4) 0.2048(5) 0.02851(16) 0.0311(13) Uani 1 1 d . . .
O15 O -0.5718(4) 0.1883(5) 0.10260(17) 0.0328(13) Uani 1 1 d . . .
O16 O -0.2702(5) 0.5351(6) 0.0309(3) 0.064(2) Uani 1 1 d D . .
O17 O -0.1474(5) 0.3722(6) 0.0368(3) 0.0567(18) Uani 1 1 d . . .
O21 O -0.2922(3) -0.0189(4) 0.15213(14) 0.0119(9) Uani 1 1 d . . .
O22 O -0.0743(4) -0.0310(4) 0.13769(16) 0.0175(10) Uani 1 1 d . . .
O23 O -0.0634(4) -0.2416(4) 0.13992(17) 0.0254(11) Uani 1 1 d . . .
O24 O -0.4122(4) -0.0737(5) 0.24509(16) 0.0241(11) Uani 1 1 d . . .
O25 O -0.3223(4) -0.2105(4) 0.29576(16) 0.0219(10) Uani 1 1 d . . .
O26 O -0.2965(4) -0.1908(5) 0.06417(17) 0.0272(12) Uani 1 1 d D . .
O27 O -0.4779(5) -0.2446(7) 0.08588(19) 0.0504(18) Uani 1 1 d . . .
C1 C -0.1508(5) 0.3088(6) 0.2018(2) 0.0133(13) Uani 1 1 d . . .
C2 C -0.0379(5) 0.3055(6) 0.1701(2) 0.0133(13) Uani 1 1 d . . .
C3 C -0.2136(5) 0.4354(6) 0.1875(2) 0.0168(14) Uani 1 1 d . . .
H3A H -0.1586 0.5056 0.1940 0.020 Uiso 1 1 calc R . .
H3B H -0.2323 0.4346 0.1520 0.020 Uiso 1 1 calc R . .
C4 C -0.3263(6) 0.4592(6) 0.2151(2) 0.0176(14) Uani 1 1 d . . .
C5 C -0.1158(5) 0.3020(6) 0.2570(2) 0.0140(13) Uani 1 1 d . . .
H5A H -0.0550 0.3656 0.2650 0.017 Uiso 1 1 calc R . .
H5B H -0.1851 0.3188 0.2772 0.017 Uiso 1 1 calc R . .
C6 C -0.0679(6) 0.1699(6) 0.2677(2) 0.0170(14) Uani 1 1 d . . .
C11 C -0.3390(5) 0.1991(6) 0.0482(2) 0.0159(14) Uani 1 1 d . . .
C12 C -0.2342(6) 0.1293(6) 0.0248(2) 0.0180(14) Uani 1 1 d . . .
C13 C -0.4509(5) 0.1194(6) 0.0365(2) 0.0175(14) Uani 1 1 d . . .
H13A H -0.4605 0.1113 0.0006 0.021 Uiso 1 1 calc R . .
H13B H -0.4393 0.0342 0.0501 0.021 Uiso 1 1 calc R . .
C14 C -0.5641(5) 0.1745(6) 0.0569(2) 0.0171(14) Uani 1 1 d . . .
C15 C -0.3547(6) 0.3323(6) 0.0273(3) 0.0223(15) Uani 1 1 d . . .
H15A H -0.3777 0.3261 -0.0077 0.027 Uiso 1 1 calc R . .
H15B H -0.4196 0.3741 0.0444 0.027 Uiso 1 1 calc R . .
C16 C -0.2463(7) 0.4125(7) 0.0322(3) 0.0286(17) Uani 1 1 d . . .
C21 C -0.2428(5) -0.1375(6) 0.1666(2) 0.0132(13) Uani 1 1 d . . .
C22 C -0.1158(5) -0.1434(7) 0.1453(2) 0.0168(14) Uani 1 1 d . . .
C23 C -0.2200(5) -0.1488(6) 0.2235(2) 0.0156(14) Uani 1 1 d . . .
H23A H -0.1777 -0.2286 0.2297 0.019 Uiso 1 1 calc R . .
H23B H -0.1663 -0.0801 0.2335 0.019 Uiso 1 1 calc R . .
C24 C -0.3258(5) -0.1453(6) 0.2572(2) 0.0162(14) Uani 1 1 d . . .
C25 C -0.3243(6) -0.2456(6) 0.1482(2) 0.0177(14) Uani 1 1 d . . .
H25A H -0.2794 -0.3251 0.1492 0.021 Uiso 1 1 calc R . .
H25B H -0.3904 -0.2541 0.1708 0.021 Uiso 1 1 calc R . .
C26 C -0.3738(6) -0.2267(7) 0.0966(2) 0.0224(15) Uani 1 1 d . . .
O1W O -0.6058(5) -0.0853(6) 0.1511(2) 0.0396(14) Uani 1 1 d D . .
O2W O -0.4055(5) 0.1946(6) 0.28643(18) 0.0344(13) Uani 1 1 d D . .
O3W O 0.0752(6) 0.4678(7) 0.0644(3) 0.069(2) Uani 1 1 d D . .
O4W O 0.3285(7) 0.5214(8) 0.1163(3) 0.080(2) Uani 1 1 d D . .
O5W O 0.0904(5) 0.1136(6) 0.0418(2) 0.0456(16) Uani 1 1 d D . .
O6W O 0.1747(4) 0.0547(6) 0.15831(18) 0.0310(12) Uani 1 1 d D . .
O7W O 0.0742(7) 0.3183(7) -0.0347(3) 0.072(2) Uani 1 1 d D . .
O8W O 0.1840(7) 0.7342(8) 0.1007(3) 0.080(2) Uani 1 1 d D . .
H1 H -0.477(6) 0.413(10) 0.216(3) 0.096 Uiso 1 1 d D . .
H2 H -0.092(8) 0.038(5) 0.307(4) 0.096 Uiso 1 1 d D . .
H3 H -0.197(3) 0.557(11) 0.032(4) 0.096 Uiso 1 1 d D . .
H4 H -0.331(8) -0.184(11) 0.0358(18) 0.096 Uiso 1 1 d D . .
H1W1 H -0.6811(19) -0.074(10) 0.147(3) 0.096 Uiso 1 1 d D . .
H1W2 H -0.579(7) -0.122(10) 0.125(2) 0.096 Uiso 1 1 d D . .
H2W1 H -0.406(10) 0.263(5) 0.303(3) 0.096 Uiso 1 1 d D . .
H2W2 H -0.373(9) 0.135(6) 0.303(3) 0.096 Uiso 1 1 d D . .
H3W1 H 0.118(6) 0.533(6) 0.072(4) 0.096 Uiso 1 1 d D . .
H3W2 H 0.002(2) 0.488(8) 0.065(4) 0.096 Uiso 1 1 d D . .
H4W1 H 0.398(4) 0.489(8) 0.114(4) 0.096 Uiso 1 1 d D . .
H4W2 H 0.328(8) 0.597(4) 0.105(4) 0.096 Uiso 1 1 d D . .
H5W1 H 0.026(4) 0.093(9) 0.056(3) 0.096 Uiso 1 1 d D . .
H5W2 H 0.076(8) 0.171(8) 0.020(3) 0.096 Uiso 1 1 d D . .
H6W1 H 0.179(7) 0.064(11) 0.1898(7) 0.096 Uiso 1 1 d D . .
H6W2 H 0.105(4) 0.030(10) 0.150(3) 0.096 Uiso 1 1 d D . .
H7W1 H 0.077(10) 0.318(9) -0.0029(5) 0.096 Uiso 1 1 d D . .
H7W2 H 0.101(10) 0.247(5) -0.045(3) 0.096 Uiso 1 1 d D . .
H8W1 H 0.198(8) 0.773(9) 0.074(2) 0.096 Uiso 1 1 d D . .
H8W2 H 0.116(5) 0.757(10) 0.112(3) 0.096 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
_geom_angle_publ_flag
O15 Ba1 O24 140.54(16) . . ?
O15 Ba1 O21 95.95(13) . . ?
O24 Ba1 O21 64.66(12) . . ?
O15 Ba1 O2W 151.31(17) . . ?
O24 Ba1 O2W 67.06(16) . . ?
O21 Ba1 O2W 106.86(14) . . ?
O15 Ba1 O25 70.74(14) . 2_455 ?
O24 Ba1 O25 125.36(13) . 2_455 ?
O21 Ba1 O25 166.67(12) . 2_455 ?
O2W Ba1 O25 86.06(14) . 2_455 ?
O15 Ba1 O1W 70.19(17) . . ?
O24 Ba1 O1W 72.30(16) . . ?
O21 Ba1 O1W 78.50(14) . . ?
O2W Ba1 O1W 130.63(17) . . ?
O25 Ba1 O1W 95.74(14) 2_455 . ?
O15 Ba1 O4 85.21(16) . . ?
O24 Ba1 O4 133.68(14) . . ?
O21 Ba1 O4 115.18(12) . . ?
O2W Ba1 O4 69.57(16) . . ?
O25 Ba1 O4 65.64(12) 2_455 . ?
O1W Ba1 O4 153.38(15) . . ?
O15 Ba1 O1 109.02(13) . . ?
O24 Ba1 O1 88.39(13) . . ?
O21 Ba1 O1 55.26(11) . . ?
O2W Ba1 O1 72.29(14) . . ?
O25 Ba1 O1 128.72(12) 2_455 . ?
O1W Ba1 O1 133.69(14) . . ?
O4 Ba1 O1 63.31(12) . . ?
O15 Ba1 O5 105.40(14) . 2_445 ?
O24 Ba1 O5 65.81(13) . 2_445 ?
O21 Ba1 O5 123.40(13) . 2_445 ?
O2W Ba1 O5 76.54(16) . 2_445 ?
O25 Ba1 O5 61.97(13) 2_455 2_445 ?
O1W Ba1 O5 61.72(15) . 2_445 ?
O4 Ba1 O5 118.30(13) . 2_445 ?
O1 Ba1 O5 145.51(12) . 2_445 ?
O15 Ba1 O11 59.27(12) . . ?
O24 Ba1 O11 119.11(12) . . ?
O21 Ba1 O11 55.15(11) . . ?
O2W Ba1 O11 121.24(14) . . ?
O25 Ba1 O11 115.52(12) 2_455 . ?
O1W Ba1 O11 102.35(14) . . ?
O4 Ba1 O11 71.90(12) . . ?
O1 Ba1 O11 51.09(10) . . ?
O5 Ba1 O11 162.22(12) 2_445 . ?
O15 Ba1 Ti1 88.23(10) . . ?
O24 Ba1 Ti1 89.54(9) . . ?
O21 Ba1 Ti1 31.45(8) . . ?
O2W Ba1 Ti1 102.11(12) . . ?
O25 Ba1 Ti1 143.94(10) 2_455 . ?
O1W Ba1 Ti1 104.42(11) . . ?
O4 Ba1 Ti1 84.21(9) . . ?
O1 Ba1 Ti1 31.96(8) . . ?
O5 Ba1 Ti1 154.05(10) 2_445 . ?
O11 Ba1 Ti1 31.31(7) . . ?
O15 Ba1 Ba2 33.22(10) . 1_455 ?
O24 Ba1 Ba2 138.98(10) . 1_455 ?
O21 Ba1 Ba2 127.77(8) . 1_455 ?
O2W Ba1 Ba2 124.96(12) . 1_455 ?
O25 Ba1 Ba2 39.04(9) 2_455 1_455 ?
O1W Ba1 Ba2 73.15(12) . 1_455 ?
O4 Ba1 Ba2 80.72(9) . 1_455 ?
O1 Ba1 Ba2 132.02(8) . 1_455 ?
O5 Ba1 Ba2 78.71(9) 2_445 1_455 ?
O11 Ba1 Ba2 89.37(7) . 1_455 ?
Ti1 Ba1 Ba2 120.16(2) . 1_455 ?
O3W Ba2 O15 139.02(19) . 1_655 ?
O3W Ba2 O3 72.5(2) . . ?
O15 Ba2 O3 139.75(13) 1_655 . ?
O3W Ba2 O6W 139.43(18) . . ?
O15 Ba2 O6W 79.45(15) 1_655 . ?
O3 Ba2 O6W 82.57(14) . . ?
O3W Ba2 O5W 87.2(2) . . ?
O15 Ba2 O5W 97.78(15) 1_655 . ?
O3 Ba2 O5W 110.37(14) . . ?
O6W Ba2 O5W 71.94(17) . . ?
O3W Ba2 O4W 71.0(2) . . ?
O15 Ba2 O4W 83.6(2) 1_655 . ?
O3 Ba2 O4W 88.1(2) . . ?
O6W Ba2 O4W 140.7(2) . . ?
O5W Ba2 O4W 146.0(2) . . ?
O3W Ba2 O14 102.4(2) . 1_655 ?
O15 Ba2 O14 45.74(13) 1_655 1_655 ?
O3 Ba2 O14 174.46(13) . 1_655 ?
O6W Ba2 O14 100.53(15) . 1_655 ?
O5W Ba2 O14 66.67(15) . 1_655 ?
O4W Ba2 O14 92.3(2) . 1_655 ?
O3W Ba2 O25 128.2(2) . 2 ?
O15 Ba2 O25 69.36(13) 1_655 2 ?
O3 Ba2 O25 70.55(12) . 2 ?
O6W Ba2 O25 68.09(14) . 2 ?
O5W Ba2 O25 139.55(16) . 2 ?
O4W Ba2 O25 72.8(2) . 2 ?
O14 Ba2 O25 114.82(12) 1_655 2 ?
O3W Ba2 O2 75.40(17) . . ?
O15 Ba2 O2 143.35(15) 1_655 . ?
O3 Ba2 O2 44.56(12) . . ?
O6W Ba2 O2 64.46(12) . . ?
O5W Ba2 O2 66.09(13) . . ?
O4W Ba2 O2 128.6(2) . . ?
O14 Ba2 O2 132.76(13) 1_655 . ?
O25 Ba2 O2 100.92(12) 2 . ?
O3W Ba2 C14 121.9(2) . 1_655 ?
O15 Ba2 C14 22.75(14) 1_655 1_655 ?
O3 Ba2 C14 162.48(14) . 1_655 ?
O6W Ba2 C14 89.93(16) . 1_655 ?
O5W Ba2 C14 81.95(15) . 1_655 ?
O4W Ba2 C14 87.8(2) . 1_655 ?
O14 Ba2 C14 22.99(14) 1_655 1_655 ?
O25 Ba2 C14 91.97(14) 2 1_655 ?
O2 Ba2 C14 143.52(14) . 1_655 ?
O3W Ba2 C2 73.8(2) . . ?
O15 Ba2 C2 146.43(15) 1_655 . ?
O3 Ba2 C2 21.42(13) . . ?
O6W Ba2 C2 71.61(15) . . ?
O5W Ba2 C2 89.25(15) . . ?
O4W Ba2 C2 108.3(2) . . ?
O14 Ba2 C2 155.89(15) 1_655 . ?
O25 Ba2 C2 84.03(13) 2 . ?
O2 Ba2 C2 23.21(13) . . ?
C14 Ba2 C2 161.30(16) 1_655 . ?
O3W Ba2 Ba1 154.79(15) . 1_655 ?
O15 Ba2 Ba1 32.24(10) 1_655 1_655 ?
O3 Ba2 Ba1 107.76(9) . 1_655 ?
O6W Ba2 Ba1 63.32(9) . 1_655 ?
O5W Ba2 Ba1 115.06(12) . 1_655 ?
O4W Ba2 Ba1 83.77(18) . 1_655 ?
O14 Ba2 Ba1 77.77(9) 1_655 1_655 ?
O25 Ba2 Ba1 38.60(9) 2 1_655 ?
O2 Ba2 Ba1 123.26(8) . 1_655 ?
C14 Ba2 Ba1 54.85(11) 1_655 1_655 ?
C2 Ba2 Ba1 115.97(10) . 1_655 ?
O11 Ti1 O21 94.55(18) . . ?
O11 Ti1 O1 88.66(18) . . ?
O21 Ti1 O1 89.33(18) . . ?
O11 Ti1 O12 79.15(17) . . ?
O21 Ti1 O12 109.25(18) . . ?
O1 Ti1 O12 158.37(19) . . ?
O11 Ti1 O22 156.28(19) . . ?
O21 Ti1 O22 79.14(17) . . ?
O1 Ti1 O22 113.88(18) . . ?
O12 Ti1 O22 81.42(17) . . ?
O11 Ti1 O2 108.49(19) . . ?
O21 Ti1 O2 153.56(18) . . ?
O1 Ti1 O2 78.71(17) . . ?
O12 Ti1 O2 88.22(17) . . ?
O22 Ti1 O2 84.26(18) . . ?
O11 Ti1 Ba1 60.91(13) . . ?
O21 Ti1 Ba1 50.24(12) . . ?
O1 Ti1 Ba1 55.32(12) . . ?
O12 Ti1 Ba1 129.30(12) . . ?
O22 Ti1 Ba1 125.26(13) . . ?
O2 Ti1 Ba1 131.61(12) . . ?
C1 O1 Ti1 120.2(4) . . ?
C1 O1 Ba1 137.5(3) . . ?
Ti1 O1 Ba1 92.72(15) . . ?
C2 O2 Ti1 118.4(4) . . ?
C2 O2 Ba2 89.3(3) . . ?
Ti1 O2 Ba2 151.22(19) . . ?
C2 O3 Ba2 101.2(4) . . ?
C4 O4 Ba1 130.7(4) . . ?
C4 O5 Ba1 134.3(4) . 2_455 ?
C11 O11 Ti1 121.9(4) . . ?
C11 O11 Ba1 131.2(3) . . ?
Ti1 O11 Ba1 87.78(15) . . ?
C12 O12 Ti1 117.9(4) . . ?
C14 O14 Ba2 93.5(4) . 1_455 ?
C14 O15 Ba1 144.5(4) . . ?
C14 O15 Ba2 100.1(4) . 1_455 ?
Ba1 O15 Ba2 114.54(17) . 1_455 ?
C21 O21 Ti1 120.2(3) . . ?
C21 O21 Ba1 133.1(3) . . ?
Ti1 O21 Ba1 98.31(16) . . ?
C22 O22 Ti1 117.6(4) . . ?
C24 O24 Ba1 143.1(4) . . ?
C24 O25 Ba1 115.2(4) . 2_445 ?
C24 O25 Ba2 139.9(4) . 2_545 ?
Ba1 O25 Ba2 102.35(13) 2_445 2_545 ?
O1 C1 C5 109.0(5) . . ?
O1 C1 C2 107.9(5) . . ?
C5 C1 C2 109.9(5) . . ?
O1 C1 C3 112.3(5) . . ?
C5 C1 C3 112.7(5) . . ?
C2 C1 C3 104.8(5) . . ?
O3 C2 O2 124.5(6) . . ?
O3 C2 C1 122.9(5) . . ?
O2 C2 C1 112.5(5) . . ?
O3 C2 Ba2 57.3(3) . . ?
O2 C2 Ba2 67.5(3) . . ?
C1 C2 Ba2 176.9(4) . . ?
C4 C3 C1 113.8(5) . . ?
O5 C4 O4 122.7(6) . . ?
O5 C4 C3 123.1(6) . . ?
O4 C4 C3 114.2(6) . . ?
C6 C5 C1 108.1(5) . . ?
O7 C6 O6 123.3(6) . . ?
O7 C6 C5 122.9(6) . . ?
O6 C6 C5 113.7(6) . . ?
O11 C11 C15 110.2(5) . . ?
O11 C11 C12 107.3(5) . . ?
C15 C11 C12 111.9(5) . . ?
O11 C11 C13 110.8(5) . . ?
C15 C11 C13 109.8(5) . . ?
C12 C11 C13 106.7(5) . . ?
O13 C12 O12 123.6(6) . . ?
O13 C12 C11 123.5(6) . . ?
O12 C12 C11 112.9(5) . . ?
C14 C13 C11 114.0(5) . . ?
O14 C14 O15 120.7(6) . . ?
O14 C14 C13 120.4(6) . . ?
O15 C14 C13 118.9(5) . . ?
O14 C14 Ba2 63.5(4) . 1_455 ?
O15 C14 Ba2 57.2(3) . 1_455 ?
C13 C14 Ba2 176.1(4) . 1_455 ?
C16 C15 C11 113.8(5) . . ?
O17 C16 O16 122.7(7) . . ?
O17 C16 C15 124.6(7) . . ?
O16 C16 C15 112.8(6) . . ?
O21 C21 C25 109.6(5) . . ?
O21 C21 C22 106.9(5) . . ?
C25 C21 C22 113.3(5) . . ?
O21 C21 C23 113.3(5) . . ?
C25 C21 C23 110.4(5) . . ?
C22 C21 C23 103.3(5) . . ?
O23 C22 O22 126.2(6) . . ?
O23 C22 C21 122.5(6) . . ?
O22 C22 C21 111.2(6) . . ?
C24 C23 C21 118.4(5) . . ?
O25 C24 O24 123.5(6) . . ?
O25 C24 C23 118.5(6) . . ?
O24 C24 C23 118.0(5) . . ?
C26 C25 C21 114.1(5) . . ?
O27 C26 O26 122.6(6) . . ?
O27 C26 C25 122.4(6) . . ?
O26 C26 C25 115.0(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O15 2.622(5) . ?
Ba1 O24 2.685(4) . ?
Ba1 O21 2.761(4) . ?
Ba1 O2W 2.774(5) . ?
Ba1 O25 2.856(4) 2_455 ?
Ba1 O1W 2.876(6) . ?
Ba1 O4 2.879(5) . ?
Ba1 O1 2.926(4) . ?
Ba1 O5 2.939(5) 2_445 ?
Ba1 O11 3.108(4) . ?
Ba1 Ti1 3.5543(12) . ?
Ba1 Ba2 4.4714(6) 1_455 ?
Ba2 O3W 2.636(6) . ?
Ba2 O15 2.693(5) 1_655 ?
Ba2 O3 2.779(4) . ?
Ba2 O6W 2.809(5) . ?
Ba2 O5W 2.810(6) . ?
Ba2 O4W 2.819(8) . ?
Ba2 O14 2.830(4) 1_655 ?
Ba2 O25 2.883(4) 2 ?
Ba2 O2 2.991(4) . ?
Ba2 C14 3.155(7) 1_655 ?
Ba2 C2 3.237(6) . ?
Ba2 Ba1 4.4714(6) 1_655 ?
Ti1 O11 1.848(4) . ?
Ti1 O21 1.874(4) . ?
Ti1 O1 1.883(4) . ?
Ti1 O12 2.000(4) . ?
Ti1 O22 2.007(4) . ?
Ti1 O2 2.013(4) . ?
O1 C1 1.387(7) . ?
O2 C2 1.276(7) . ?
O3 C2 1.205(7) . ?
O4 C4 1.306(7) . ?
O5 C4 1.203(7) . ?
O5 Ba1 2.939(5) 2_455 ?
O6 C6 1.307(8) . ?
O7 C6 1.193(8) . ?
O11 C11 1.403(7) . ?
O12 C12 1.300(7) . ?
O13 C12 1.208(7) . ?
O14 C14 1.235(7) . ?
O14 Ba2 2.830(4) 1_455 ?
O15 C14 1.239(7) . ?
O15 Ba2 2.693(5) 1_455 ?
O16 C16 1.309(9) . ?
O17 C16 1.186(8) . ?
O21 C21 1.408(7) . ?
O22 C22 1.281(8) . ?
O23 C22 1.191(7) . ?
O24 C24 1.256(7) . ?
O25 C24 1.240(7) . ?
O25 Ba1 2.856(4) 2_445 ?
O25 Ba2 2.883(4) 2_545 ?
O26 C26 1.295(8) . ?
O27 C26 1.205(8) . ?
C1 C5 1.525(8) . ?
C1 C2 1.537(8) . ?
C1 C3 1.541(8) . ?
C3 C4 1.494(9) . ?
C5 C6 1.506(9) . ?
C11 C15 1.510(9) . ?
C11 C12 1.524(9) . ?
C11 C13 1.528(8) . ?
C13 C14 1.502(9) . ?
C14 Ba2 3.155(7) 1_455 ?
C15 C16 1.475(9) . ?
C21 C25 1.526(8) . ?
C21 C22 1.542(8) . ?
C21 C23 1.544(8) . ?
C23 C24 1.503(8) . ?
C25 C26 1.490(8) . ?
