#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:19:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179476 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/73/4337349.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_4337349
loop_
_publ_author_name
'Kosińska-Klähn, Magdalena'
'John, Lukasz'
'Drąg-Jarząbek, Anna'
'Utko, Józef'
'Petrus, Rafał'
'Jerzykiewicz, Lucjan B.'
'Sobota, Piotr'
_publ_section_title
;
 Transformation of Barium-Titanium Chloro-Alkoxide Compound to BaTiO3
 Nanoparticles by BaCl2 Elimination.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1630
_journal_page_last               1636
_journal_paper_doi               10.1021/ic402987n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C42 H98 Ba4 Cl4 O29 Ti2'
_chemical_formula_sum            'C42 H98 Ba4 Cl4 O29 Ti2'
_chemical_formula_weight         1854.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.28(2)
_cell_angle_beta                 102.530(10)
_cell_angle_gamma                112.24(2)
_cell_formula_units_Z            1
_cell_length_a                   12.377(4)
_cell_length_b                   12.681(4)
_cell_length_c                   13.374(5)
_cell_measurement_reflns_used    3821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1721.6(11)
_computing_cell_refinement
'Oxford Diffraion software, CrystAlis 1.171.31'
_computing_data_collection
'Oxford Diffraion software, CrystAlis 1.171.31'
_computing_data_reduction
'Oxford Diffraion software, CrystAlis 1.171.31'
_computing_molecular_graphics
' DIAMOND. Version 3.1f. (Brandenburg, K.  2007)'
_computing_publication_material
;
SHELXTL. Version 6.14 (Bruker, 2003)
;
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       ω
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17635
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED V1.171.33, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.086
_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     374
_refine_ls_number_reflns         6081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0196
_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)+(0.0283P)²+1.2091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                5321
_reflns_number_total             6081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402987n_si_003.cif
_cod_data_source_block           ad13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1721.6(10)
_cod_database_code               4337349
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba -0.083026(14) 0.654208(14) 0.153545(12) 0.01418(5) Uani 1 1 d .
Ba2 Ba 0.138086(13) 0.470040(14) 0.204377(12) 0.01314(5) Uani 1 1 d .
Ti1 Ti 0.14910(4) 0.65154(4) 0.03652(4) 0.01192(10) Uani 1 1 d .
Cl2 Cl 0.28547(7) 0.32073(7) 0.19038(6) 0.02444(15) Uani 1 1 d .
Cl1 Cl -0.05412(7) 0.74238(7) 0.40211(6) 0.02440(15) Uani 1 1 d .
O71 O 0.29236(16) 0.79312(17) 0.07018(15) 0.0161(4) Uani 1 1 d .
C71 C 0.4121(3) 0.8800(3) 0.0836(2) 0.0210(6) Uani 1 1 d .
H71A H 0.4202 0.8603 0.0091 0.025 Uiso 1 1 calc R
H71B H 0.4765 0.8702 0.1330 0.025 Uiso 1 1 calc R
C72 C 0.4385(3) 1.0143(3) 0.1335(2) 0.0255(7) Uani 1 1 d .
H72A H 0.5156 1.0686 0.1260 0.031 Uiso 1 1 calc R
H72B H 0.3677 1.0226 0.0920 0.031 Uiso 1 1 calc R
O70 O 0.45456(19) 1.05337(18) 0.24889(16) 0.0251(5) Uani 1 1 d .
C73 C 0.4833(3) 1.1816(3) 0.2976(3) 0.0374(8) Uani 1 1 d .
H73A H 0.5034 1.2099 0.3791 0.056 Uiso 1 1 calc R
H73B H 0.4106 1.1905 0.2634 0.056 Uiso 1 1 calc R
H73C H 0.5558 1.2327 0.2838 0.056 Uiso 1 1 calc R
O11 O 0.03457(16) 0.72706(16) 0.01774(15) 0.0143(4) Uani 1 1 d .
C11 C 0.0577(3) 0.8499(2) 0.0307(2) 0.0180(6) Uani 1 1 d .
H11A H -0.0239 0.8483 0.0020 0.022 Uiso 1 1 calc R
H11B H 0.1054 0.8742 -0.0165 0.022 Uiso 1 1 calc R
C12 C 0.1302(3) 0.9492(3) 0.1512(2) 0.0207(6) Uani 1 1 d .
H12A H 0.2152 0.9574 0.1789 0.025 Uiso 1 1 calc R
H12B H 0.1398 1.0313 0.1541 0.025 Uiso 1 1 calc R
O10 O 0.06415(18) 0.91473(18) 0.22198(16) 0.0214(4) Uani 1 1 d .
C13 C 0.1262(3) 1.0084(3) 0.3361(2) 0.0241(6) Uani 1 1 d .
H13A H 0.1278 1.0869 0.3380 0.036 Uiso 1 1 calc R
H13B H 0.2126 1.0226 0.3659 0.036 Uiso 1 1 calc R
H13C H 0.0808 0.9798 0.3823 0.036 Uiso 1 1 calc R
O1 O 0.0000 0.5000 0.0000 0.0143(5) Uani 1 2 d S
O21 O 0.23663(16) 0.54755(17) 0.04764(14) 0.0143(4) Uani 1 1 d .
C21 C 0.3653(2) 0.5778(3) 0.0727(2) 0.0165(6) Uani 1 1 d .
H21A H 0.3773 0.5107 0.0886 0.020 Uiso 1 1 calc R
H21B H 0.4172 0.6567 0.1423 0.020 Uiso 1 1 calc R
C22 C 0.4130(2) 0.5934(3) -0.0194(2) 0.0185(6) Uani 1 1 d .
H22A H 0.4152 0.6693 -0.0274 0.022 Uiso 1 1 calc R
H22B H 0.4997 0.6047 0.0010 0.022 Uiso 1 1 calc R
O20 O 0.33371(17) 0.48632(18) -0.12390(15) 0.0199(4) Uani 1 1 d .
C23 C 0.3790(3) 0.4949(3) -0.2123(2) 0.0231(6) Uani 1 1 d .
H23A H 0.3198 0.4214 -0.2832 0.035 Uiso 1 1 calc R
H23B H 0.4615 0.4979 -0.1936 0.035 Uiso 1 1 calc R
H23C H 0.3867 0.5713 -0.2208 0.035 Uiso 1 1 calc R
O31 O 0.10959(16) 0.58355(17) -0.13070(14) 0.0143(4) Uani 1 1 d .
C31 C 0.1793(2) 0.6399(3) -0.1891(2) 0.0172(6) Uani 1 1 d .
H31A H 0.1516 0.5761 -0.2664 0.021 Uiso 1 1 calc R
H31B H 0.2695 0.6681 -0.1501 0.021 Uiso 1 1 calc R
C32 C 0.1646(2) 0.7502(3) -0.1968(2) 0.0177(6) Uani 1 1 d .
H32A H 0.2010 0.8192 -0.1206 0.021 Uiso 1 1 calc R
H32B H 0.2092 0.7815 -0.2434 0.021 Uiso 1 1 calc R
O30 O 0.03383(17) 0.70959(18) -0.24685(16) 0.0202(4) Uani 1 1 d .
C33 C 0.0072(3) 0.7995(3) -0.2753(3) 0.0237(6) Uani 1 1 d .
H33A H -0.0835 0.7708 -0.2993 0.036 Uiso 1 1 calc R
H33B H 0.0348 0.8090 -0.3369 0.036 Uiso 1 1 calc R
H33C H 0.0519 0.8805 -0.2092 0.036 Uiso 1 1 calc R
O41 O 0.16486(16) 0.69248(17) 0.19722(14) 0.0143(4) Uani 1 1 d .
C41 C 0.2578(2) 0.8004(2) 0.2962(2) 0.0164(6) Uani 1 1 d .
H41A H 0.2272 0.8038 0.3591 0.020 Uiso 1 1 calc R
H41B H 0.2692 0.8763 0.2835 0.020 Uiso 1 1 calc R
C42 C 0.3839(2) 0.8028(2) 0.3306(2) 0.0188(6) Uani 1 1 d .
H42A H 0.4200 0.8087 0.2720 0.023 Uiso 1 1 calc R
H42B H 0.4428 0.8771 0.4023 0.023 Uiso 1 1 calc R
O40 O 0.36773(17) 0.69103(18) 0.34425(16) 0.0205(4) Uani 1 1 d .
C43 C 0.4838(3) 0.6900(3) 0.3832(3) 0.0254(7) Uani 1 1 d .
H43A H 0.5387 0.7616 0.4563 0.038 Uiso 1 1 calc R
H43B H 0.5248 0.6959 0.3286 0.038 Uiso 1 1 calc R
H43C H 0.4678 0.6118 0.3913 0.038 Uiso 1 1 calc R
O50 O -0.2905(2) 0.9613(2) 0.25046(19) 0.0353(5) Uani 1 1 d .
C52 C -0.2481(3) 0.8728(3) 0.2164(3) 0.0274(7) Uani 1 1 d .
H52A H -0.3006 0.7947 0.2215 0.033 Uiso 1 1 calc R
H52B H -0.1599 0.9067 0.2664 0.033 Uiso 1 1 calc R
C51 C -0.2570(3) 0.8455(3) 0.0971(3) 0.0262(7) Uani 1 1 d .
H51A H -0.3417 0.8253 0.0496 0.031 Uiso 1 1 calc R
H51B H -0.1942 0.9202 0.0941 0.031 Uiso 1 1 calc R
O51 O -0.23409(18) 0.74239(19) 0.05561(17) 0.0245(4) Uani 1 1 d .
C53 C -0.2719(3) 1.0054(3) 0.3668(3) 0.0379(8) Uani 1 1 d .
H53A H -0.3147 1.0559 0.3828 0.057 Uiso 1 1 calc R
H53B H -0.1817 1.0571 0.4122 0.057 Uiso 1 1 calc R
H53C H -0.3066 0.9337 0.3855 0.057 Uiso 1 1 calc R
O60 O 0.25184(18) 0.49141(19) 0.43890(16) 0.0224(4) Uani 1 1 d .
C62 C 0.1940(3) 0.5295(3) 0.5136(2) 0.0237(6) Uani 1 1 d .
H62A H 0.2493 0.5589 0.5925 0.028 Uiso 1 1 calc R
H62B H 0.1132 0.4572 0.4972 0.028 Uiso 1 1 calc R
C61 C 0.1710(3) 0.6335(3) 0.4996(2) 0.0248(6) Uani 1 1 d .
H61A H 0.1339 0.6618 0.5538 0.030 Uiso 1 1 calc R
H61B H 0.2520 0.7057 0.5162 0.030 Uiso 1 1 calc R
O61 O 0.08803(19) 0.59210(19) 0.38753(16) 0.0240(4) Uani 1 1 d .
C63 C 0.3147(3) 0.4287(3) 0.4764(3) 0.0288(7) Uani 1 1 d .
H63A H 0.3864 0.4882 0.5474 0.043 Uiso 1 1 calc R
H63B H 0.3448 0.3944 0.4192 0.043 Uiso 1 1 calc R
H63C H 0.2563 0.3602 0.4884 0.043 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
Cl1 Ba1 O1 137.01(3) . . yes
Cl1 Ba1 O10 81.92(5) . . yes
Cl1 Ba1 O11 140.59(5) . . yes
Cl1 Ba1 O41 94.74(4) . . yes
Cl1 Ba1 O51 105.89(5) . . yes
Cl1 Ba1 O20 81.32(5) . 2_565 yes
Cl1 Ba1 O21 139.37(5) . 2_565 yes
Cl1 Ba1 O31 94.10(4) . 2_565 yes
O1 Ba1 O10 112.34(5) . . yes
O1 Ba1 O11 55.17(5) . . yes
O1 Ba1 O41 54.36(4) . . yes
O1 Ba1 O51 117.07(5) . . yes
O1 Ba1 O20 111.53(5) . 2_565 yes
O1 Ba1 O21 54.40(5) . 2_565 yes
O1 Ba1 O31 53.94(4) . 2_565 yes
O10 Ba1 O11 62.56(6) . . yes
O10 Ba1 O41 75.36(7) . . yes
O10 Ba1 O51 71.40(7) . . yes
O10 Ba1 O20 130.62(7) . 2_565 yes
O10 Ba1 O21 135.19(6) . 2_565 yes
O10 Ba1 O31 152.07(7) . 2_565 yes
O11 Ba1 O41 61.61(6) . . yes
O11 Ba1 O51 79.66(7) . . yes
O11 Ba1 O20 134.44(6) . 2_565 yes
O11 Ba1 O21 79.97(6) . 2_565 yes
O11 Ba1 O31 109.10(6) . 2_565 yes
O41 Ba1 O51 137.47(7) . . yes
O20 Ba1 O41 152.09(7) 2_565 . yes
O21 Ba1 O41 108.76(6) 2_565 . yes
O31 Ba1 O41 77.46(6) 2_565 . yes
O20 Ba1 O51 69.26(7) 2_565 . yes
O21 Ba1 O51 78.82(7) 2_565 . yes
O31 Ba1 O51 135.55(6) 2_565 . yes
O20 Ba1 O21 62.31(6) 2_565 2_565 yes
O20 Ba1 O31 75.30(7) 2_565 2_565 yes
O21 Ba1 O31 61.06(6) 2_565 2_565 yes
Cl2 Ba2 O1 123.79(2) . . yes
Cl2 Ba2 O21 85.43(5) . . yes
Cl2 Ba2 O40 88.59(5) . . yes
Cl2 Ba2 O41 137.84(5) . . yes
Cl2 Ba2 O60 72.01(5) . . yes
Cl2 Ba2 O61 129.92(5) . . yes
Cl2 Ba2 O11 84.46(5) . 2_565 yes
Cl2 Ba2 O30 88.29(5) . 2_565 yes
Cl2 Ba2 O31 136.84(5) . 2_565 yes
O1 Ba2 O21 52.26(5) . . yes
O1 Ba2 O40 110.44(5) . . yes
O1 Ba2 O41 54.00(4) . . yes
O1 Ba2 O60 164.12(5) . . yes
O1 Ba2 O61 106.22(5) . . yes
O1 Ba2 O11 52.75(5) . 2_565 yes
O1 Ba2 O30 109.84(5) . 2_565 yes
O1 Ba2 O31 53.63(4) . 2_565 yes
O21 Ba2 O40 76.15(6) . . yes
O21 Ba2 O41 60.31(6) . . yes
O21 Ba2 O60 135.12(6) . . yes
O21 Ba2 O61 133.16(7) . . yes
O11 Ba2 O21 74.46(6) 2_565 . yes
O21 Ba2 O30 149.83(6) . 2_565 yes
O21 Ba2 O31 105.84(6) . 2_565 yes
O40 Ba2 O41 61.36(6) . . yes
O40 Ba2 O60 65.31(6) . . yes
O40 Ba2 O61 75.48(7) . . yes
O11 Ba2 O40 150.22(6) 2_565 . yes
O30 Ba2 O40 133.22(6) 2_565 . yes
O31 Ba2 O40 134.40(7) 2_565 . yes
O41 Ba2 O60 114.29(6) . . yes
O41 Ba2 O61 73.48(7) . . yes
O11 Ba2 O41 106.71(6) 2_565 . yes
O30 Ba2 O41 133.71(7) 2_565 . yes
O31 Ba2 O41 79.82(7) 2_565 . yes
O60 Ba2 O61 58.11(7) . . yes
O11 Ba2 O60 137.85(6) 2_565 . yes
O30 Ba2 O60 69.40(6) 2_565 . yes
O31 Ba2 O60 117.28(6) 2_565 . yes
O11 Ba2 O61 129.87(7) 2_565 . yes
O30 Ba2 O61 71.28(7) 2_565 . yes
O31 Ba2 O61 71.01(6) 2_565 . yes
O11 Ba2 O30 75.58(6) 2_565 2_565 yes
O11 Ba2 O31 60.20(6) 2_565 2_565 yes
O30 Ba2 O31 60.95(7) 2_565 2_565 yes
O1 Ti1 O11 85.82(7) . . yes
O1 Ti1 O21 84.13(7) . . yes
O1 Ti1 O31 84.89(7) . . yes
O1 Ti1 O41 85.83(7) . . yes
O1 Ti1 O71 178.66(8) . . yes
O11 Ti1 O21 169.94(9) . . yes
O11 Ti1 O31 89.98(9) . . yes
O11 Ti1 O41 90.18(9) . . yes
O11 Ti1 O71 95.43(10) . . yes
O21 Ti1 O31 88.76(8) . . yes
O21 Ti1 O41 89.46(8) . . yes
O21 Ti1 O71 94.63(10) . . yes
O31 Ti1 O41 170.68(9) . . yes
O31 Ti1 O71 94.61(9) . . yes
O41 Ti1 O71 94.66(9) . . yes
Ba1 O1 Ba2 88.82(2) . . yes
Ba1 O1 Ti1 89.24(3) . . yes
Ba1 O1 Ba1 180.00 . 2_565 yes
Ba1 O1 Ba2 91.18(2) . 2_565 yes
Ba1 O1 Ti1 90.76(3) . 2_565 yes
Ba2 O1 Ti1 89.99(3) . . yes
Ba1 O1 Ba2 91.18(2) 2_565 . yes
Ba2 O1 Ba2 180.00 . 2_565 yes
Ba2 O1 Ti1 90.01(3) . 2_565 yes
Ba1 O1 Ti1 90.76(3) 2_565 . yes
Ba2 O1 Ti1 90.01(3) 2_565 . yes
Ti1 O1 Ti1 180.00 . 2_565 yes
Ba1 O1 Ba2 88.82(2) 2_565 2_565 yes
Ba1 O1 Ti1 89.24(3) 2_565 2_565 yes
Ba2 O1 Ti1 89.99(3) 2_565 2_565 yes
Ba1 O10 C12 115.74(17) . . yes
Ba1 O10 C13 125.70(19) . . yes
C12 O10 C13 111.9(2) . . yes
Ba1 O11 Ti1 96.84(8) . . yes
Ba1 O11 C11 111.78(17) . . yes
Ba1 O11 Ba2 102.16(7) . 2_565 yes
Ti1 O11 C11 132.2(2) . . yes
Ba2 O11 Ti1 94.38(7) 2_565 . yes
Ba2 O11 C11 114.66(14) 2_565 . yes
C22 O20 C23 112.2(2) . . yes
Ba1 O20 C22 117.47(17) 2_565 . yes
Ba1 O20 C23 125.48(17) 2_565 . yes
Ba2 O21 Ti1 94.87(8) . . yes
Ba2 O21 C21 113.37(15) . . yes
Ba1 O21 Ba2 102.80(7) 2_565 . yes
Ti1 O21 C21 131.2(2) . . yes
Ba1 O21 Ti1 98.04(7) 2_565 . yes
Ba1 O21 C21 112.20(15) 2_565 . yes
C32 O30 C33 113.8(3) . . yes
Ba2 O30 C32 119.67(18) 2_565 . yes
Ba2 O30 C33 121.4(2) 2_565 . yes
Ti1 O31 C31 127.29(17) . . yes
Ba1 O31 Ti1 95.11(8) 2_565 . yes
Ba2 O31 Ti1 99.03(8) 2_565 . yes
Ba1 O31 C31 116.02(17) 2_565 . yes
Ba2 O31 C31 114.08(15) 2_565 . yes
Ba1 O31 Ba2 100.73(7) 2_565 2_565 yes
Ba2 O40 C42 117.44(15) . . yes
Ba2 O40 C43 122.8(2) . . yes
C42 O40 C43 112.6(2) . . yes
Ba1 O41 Ba2 100.90(7) . . yes
Ba1 O41 Ti1 93.95(7) . . yes
Ba1 O41 C41 115.33(16) . . yes
Ba2 O41 Ti1 99.28(8) . . yes
Ba2 O41 C41 113.78(15) . . yes
Ti1 O41 C41 128.81(17) . . yes
C52 O50 C53 113.2(3) . . yes
Ba1 O51 C51 134.32(19) . . yes
Ba2 O60 C62 113.54(18) . . yes
Ba2 O60 C63 130.75(19) . . yes
C62 O60 C63 110.9(2) . . yes
Ba2 O61 C61 119.2(2) . . yes
C72 O70 C73 110.4(3) . . yes
Ti1 O71 C71 165.5(2) . . yes
O11 C11 C12 114.3(2) . . yes
O10 C12 C11 109.7(3) . . yes
O21 C21 C22 114.8(2) . . yes
O20 C22 C21 110.5(3) . . yes
O31 C31 C32 113.4(2) . . yes
O30 C32 C31 108.0(3) . . yes
O41 C41 C42 113.6(2) . . yes
O40 C42 C41 109.4(2) . . yes
O51 C51 C52 109.1(3) . . yes
O50 C52 C51 108.5(3) . . yes
O61 C61 C62 110.8(2) . . yes
O60 C62 C61 110.0(3) . . yes
O71 C71 C72 113.8(3) . . yes
O70 C72 C71 110.1(3) . . yes
O11 C11 H11A 109.00 . . no
O11 C11 H11B 109.00 . . no
C12 C11 H11A 109.00 . . no
C12 C11 H11B 109.00 . . no
H11A C11 H11B 108.00 . . no
O10 C12 H12A 110.00 . . no
O10 C12 H12B 110.00 . . no
C11 C12 H12A 110.00 . . no
C11 C12 H12B 110.00 . . no
H12A C12 H12B 108.00 . . no
O10 C13 H13A 109.00 . . no
O10 C13 H13B 109.00 . . no
O10 C13 H13C 109.00 . . no
H13A C13 H13B 109.00 . . no
H13A C13 H13C 110.00 . . no
H13B C13 H13C 109.00 . . no
O21 C21 H21A 109.00 . . no
O21 C21 H21B 109.00 . . no
C22 C21 H21A 109.00 . . no
C22 C21 H21B 109.00 . . no
H21A C21 H21B 107.00 . . no
O20 C22 H22A 109.00 . . no
O20 C22 H22B 110.00 . . no
C21 C22 H22A 110.00 . . no
C21 C22 H22B 110.00 . . no
H22A C22 H22B 108.00 . . no
O20 C23 H23A 109.00 . . no
O20 C23 H23B 109.00 . . no
O20 C23 H23C 109.00 . . no
H23A C23 H23B 109.00 . . no
H23A C23 H23C 109.00 . . no
H23B C23 H23C 110.00 . . no
O31 C31 H31A 109.00 . . no
O31 C31 H31B 109.00 . . no
C32 C31 H31A 109.00 . . no
C32 C31 H31B 109.00 . . no
H31A C31 H31B 108.00 . . no
O30 C32 H32A 110.00 . . no
O30 C32 H32B 110.00 . . no
C31 C32 H32A 110.00 . . no
C31 C32 H32B 110.00 . . no
H32A C32 H32B 108.00 . . no
O30 C33 H33A 110.00 . . no
O30 C33 H33B 110.00 . . no
O30 C33 H33C 109.00 . . no
H33A C33 H33B 109.00 . . no
H33A C33 H33C 109.00 . . no
H33B C33 H33C 109.00 . . no
O41 C41 H41A 109.00 . . no
O41 C41 H41B 109.00 . . no
C42 C41 H41A 109.00 . . no
C42 C41 H41B 109.00 . . no
H41A C41 H41B 108.00 . . no
O40 C42 H42A 110.00 . . no
O40 C42 H42B 110.00 . . no
C41 C42 H42A 110.00 . . no
C41 C42 H42B 110.00 . . no
H42A C42 H42B 108.00 . . no
O40 C43 H43A 109.00 . . no
O40 C43 H43B 109.00 . . no
O40 C43 H43C 110.00 . . no
H43A C43 H43B 109.00 . . no
H43A C43 H43C 110.00 . . no
H43B C43 H43C 109.00 . . no
O51 C51 H51A 110.00 . . no
O51 C51 H51B 110.00 . . no
C52 C51 H51A 110.00 . . no
C52 C51 H51B 110.00 . . no
H51A C51 H51B 108.00 . . no
O50 C52 H52A 110.00 . . no
O50 C52 H52B 110.00 . . no
C51 C52 H52A 110.00 . . no
C51 C52 H52B 110.00 . . no
H52A C52 H52B 108.00 . . no
O50 C53 H53A 109.00 . . no
O50 C53 H53B 109.00 . . no
O50 C53 H53C 109.00 . . no
H53A C53 H53B 109.00 . . no
H53A C53 H53C 109.00 . . no
H53B C53 H53C 110.00 . . no
O61 C61 H61A 109.00 . . no
O61 C61 H61B 109.00 . . no
C62 C61 H61A 110.00 . . no
C62 C61 H61B 109.00 . . no
H61A C61 H61B 108.00 . . no
O60 C62 H62A 110.00 . . no
O60 C62 H62B 110.00 . . no
C61 C62 H62A 110.00 . . no
C61 C62 H62B 110.00 . . no
H62A C62 H62B 108.00 . . no
O60 C63 H63A 110.00 . . no
O60 C63 H63B 109.00 . . no
O60 C63 H63C 110.00 . . no
H63A C63 H63B 109.00 . . no
H63A C63 H63C 109.00 . . no
H63B C63 H63C 109.00 . . no
O71 C71 H71A 109.00 . . no
O71 C71 H71B 109.00 . . no
C72 C71 H71A 109.00 . . no
C72 C71 H71B 109.00 . . no
H71A C71 H71B 108.00 . . no
O70 C72 H72A 110.00 . . no
O70 C72 H72B 110.00 . . no
C71 C72 H72A 110.00 . . no
C71 C72 H72B 110.00 . . no
H72A C72 H72B 108.00 . . no
O70 C73 H73A 109.00 . . no
O70 C73 H73B 109.00 . . no
O70 C73 H73C 109.00 . . no
H73A C73 H73B 109.00 . . no
H73A C73 H73C 109.00 . . no
H73B C73 H73C 109.00 . . no
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 Cl1 3.066(2) . yes
Ba1 O1 3.025(2) . yes
Ba1 O10 2.828(3) . yes
Ba1 O11 2.720(2) . yes
Ba1 O41 2.814(2) . yes
Ba1 O51 2.802(3) . yes
Ba1 O20 2.797(3) 2_565 yes
Ba1 O21 2.722(2) 2_565 yes
Ba1 O31 2.820(2) 2_565 yes
Ba2 Cl2 3.082(2) . yes
Ba2 O1 3.101(2) . yes
Ba2 O21 2.876(2) . yes
Ba2 O40 2.825(2) . yes
Ba2 O41 2.746(2) . yes
Ba2 O60 3.030(2) . yes
Ba2 O61 2.813(2) . yes
Ba2 O11 2.903(2) 2_565 yes
Ba2 O30 2.768(3) 2_565 yes
Ba2 O31 2.747(2) 2_565 yes
Ti1 O1 1.925(1) . yes
Ti1 O11 2.001(2) . yes
Ti1 O21 2.016(2) . yes
Ti1 O31 2.011(2) . yes
Ti1 O41 2.001(2) . yes
Ti1 O71 1.826(2) . yes
O10 C12 1.438(4) . yes
O10 C13 1.433(3) . yes
O11 C11 1.421(3) . yes
O20 C22 1.424(3) . yes
O20 C23 1.429(4) . yes
O21 C21 1.423(4) . yes
O30 C32 1.424(4) . yes
O30 C33 1.429(5) . yes
O31 C31 1.422(4) . yes
O40 C42 1.427(3) . yes
O40 C43 1.424(5) . yes
O41 C41 1.421(3) . yes
O50 C52 1.410(5) . yes
O50 C53 1.420(4) . yes
O51 C51 1.420(5) . yes
O60 C62 1.425(4) . yes
O60 C63 1.423(5) . yes
O61 C61 1.426(3) . yes
O70 C72 1.416(3) . yes
O70 C73 1.424(4) . yes
O71 C71 1.405(4) . yes
C11 C12 1.516(4) . no
C21 C22 1.509(4) . no
C31 C32 1.507(5) . no
C41 C42 1.514(4) . no
C51 C52 1.498(5) . no
C61 C62 1.504(5) . no
C71 C72 1.504(5) . no
C11 H11A 0.9900 . no
C11 H11B 0.9900 . no
C12 H12A 0.9900 . no
C12 H12B 0.9900 . no
C13 H13A 0.9800 . no
C13 H13B 0.9800 . no
C13 H13C 0.9800 . no
C21 H21A 0.9900 . no
C21 H21B 0.9900 . no
C22 H22A 0.9900 . no
C22 H22B 0.9900 . no
C23 H23A 0.9800 . no
C23 H23B 0.9800 . no
C23 H23C 0.9800 . no
C31 H31A 0.9900 . no
C31 H31B 0.9900 . no
C32 H32A 0.9900 . no
C32 H32B 0.9900 . no
C33 H33A 0.9800 . no
C33 H33B 0.9800 . no
C33 H33C 0.9800 . no
C41 H41A 0.9900 . no
C41 H41B 0.9900 . no
C42 H42A 0.9900 . no
C42 H42B 0.9900 . no
C43 H43A 0.9800 . no
C43 H43B 0.9800 . no
C43 H43C 0.9800 . no
C51 H51A 0.9900 . no
C51 H51B 0.9900 . no
C52 H52A 0.9900 . no
C52 H52B 0.9900 . no
C53 H53A 0.9800 . no
C53 H53B 0.9800 . no
C53 H53C 0.9800 . no
C61 H61A 0.9900 . no
C61 H61B 0.9900 . no
C62 H62A 0.9900 . no
C62 H62B 0.9900 . no
C63 H63A 0.9800 . no
C63 H63B 0.9800 . no
C63 H63C 0.9800 . no
C71 H71A 0.9900 . no
C71 H71B 0.9900 . no
C72 H72A 0.9900 . no
C72 H72B 0.9900 . no
C73 H73A 0.9800 . no
C73 H73B 0.9800 . no
C73 H73C 0.9800 . no
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Ba1 O1 Ba2 -1.33(3) . . . no
Cl1 Ba1 O1 Ti1 -91.34(4) . . . no
Cl1 Ba1 O1 Ba2 178.67(3) . . 2_565 no
Cl1 Ba1 O1 Ti1 88.66(4) . . 2_565 no
O10 Ba1 O1 Ba2 101.25(5) . . . no
O10 Ba1 O1 Ti1 11.24(5) . . . no
O10 Ba1 O1 Ba2 -78.75(5) . . 2_565 no
O10 Ba1 O1 Ti1 -168.76(5) . . 2_565 no
O11 Ba1 O1 Ba2 128.00(5) . . . no
O11 Ba1 O1 Ti1 37.99(6) . . . no
O11 Ba1 O1 Ba2 -52.00(5) . . 2_565 no
O11 Ba1 O1 Ti1 -142.01(6) . . 2_565 no
O41 Ba1 O1 Ba2 50.36(6) . . . no
O41 Ba1 O1 Ti1 -39.65(6) . . . no
O41 Ba1 O1 Ba2 -129.64(6) . . 2_565 no
O41 Ba1 O1 Ti1 140.35(6) . . 2_565 no
O51 Ba1 O1 Ba2 -178.95(6) . . . no
O51 Ba1 O1 Ti1 91.04(6) . . . no
O51 Ba1 O1 Ba2 1.05(6) . . 2_565 no
O51 Ba1 O1 Ti1 -88.96(6) . . 2_565 no
O20 Ba1 O1 Ba2 -102.02(5) 2_565 . . no
O20 Ba1 O1 Ti1 167.97(5) 2_565 . . no
O21 Ba1 O1 Ba2 -128.27(6) 2_565 . . no
O21 Ba1 O1 Ti1 141.72(6) 2_565 . . no
O31 Ba1 O1 Ba2 -50.67(5) 2_565 . . no
O31 Ba1 O1 Ti1 -140.68(5) 2_565 . . no
Cl1 Ba1 O10 C12 159.1(2) . . . no
Cl1 Ba1 O10 C13 10.2(2) . . . no
O1 Ba1 O10 C12 21.4(2) . . . no
O1 Ba1 O10 C13 -127.6(2) . . . no
O11 Ba1 O10 C12 -3.24(19) . . . no
O11 Ba1 O10 C13 -152.2(3) . . . no
O41 Ba1 O10 C12 62.0(2) . . . no
O41 Ba1 O10 C13 -86.9(3) . . . no
O51 Ba1 O10 C12 -91.0(2) . . . no
O51 Ba1 O10 C13 120.0(3) . . . no
O20 Ba1 O10 C12 -129.7(2) 2_565 . . no
O20 Ba1 O10 C13 81.4(3) 2_565 . . no
O21 Ba1 O10 C12 -40.0(2) 2_565 . . no
O21 Ba1 O10 C13 171.0(2) 2_565 . . no
O31 Ba1 O10 C12 75.7(2) 2_565 . . no
O31 Ba1 O10 C13 -73.3(3) 2_565 . . no
Cl1 Ba1 O11 Ti1 87.25(9) . . . no
Cl1 Ba1 O11 C11 -53.7(2) . . . no
Cl1 Ba1 O11 Ba2 -176.75(4) . . 2_565 no
O1 Ba1 O11 Ti1 -36.59(5) . . . no
O1 Ba1 O11 C11 -177.52(19) . . . no
O1 Ba1 O11 Ba2 59.41(5) . . 2_565 no
O10 Ba1 O11 Ti1 115.43(9) . . . no
O10 Ba1 O11 C11 -25.50(17) . . . no
O10 Ba1 O11 Ba2 -148.57(9) . . 2_565 no
O41 Ba1 O11 Ti1 27.89(7) . . . no
O41 Ba1 O11 C11 -113.04(18) . . . no
O41 Ba1 O11 Ba2 123.89(8) . . 2_565 no
O51 Ba1 O11 Ti1 -170.27(8) . . . no
O51 Ba1 O11 C11 48.80(18) . . . no
O51 Ba1 O11 Ba2 -74.27(7) . . 2_565 no
O20 Ba1 O11 Ti1 -123.37(9) 2_565 . . no
O20 Ba1 O11 C11 95.70(18) 2_565 . . no
O20 Ba1 O11 Ba2 -27.37(12) 2_565 . 2_565 no
O21 Ba1 O11 Ti1 -89.93(8) 2_565 . . no
O21 Ba1 O11 C11 129.14(18) 2_565 . . no
O21 Ba1 O11 Ba2 6.07(7) 2_565 . 2_565 no
O31 Ba1 O11 Ti1 -35.46(9) 2_565 . . no
O31 Ba1 O11 C11 -176.39(17) 2_565 . . no
O31 Ba1 O11 Ba2 60.54(8) 2_565 . 2_565 no
Cl1 Ba1 O41 Ba2 85.23(5) . . . no
Cl1 Ba1 O41 Ti1 -174.52(7) . . . no
Cl1 Ba1 O41 C41 -37.81(16) . . . no
O1 Ba1 O41 Ba2 -62.30(5) . . . no
O1 Ba1 O41 Ti1 37.96(5) . . . no
O1 Ba1 O41 C41 174.66(18) . . . no
O10 Ba1 O41 Ba2 165.59(7) . . . no
O10 Ba1 O41 Ti1 -94.16(8) . . . no
O10 Ba1 O41 C41 42.55(16) . . . no
O11 Ba1 O41 Ba2 -128.00(8) . . . no
O11 Ba1 O41 Ti1 -27.75(7) . . . no
O11 Ba1 O41 C41 108.95(17) . . . no
O51 Ba1 O41 Ba2 -154.98(7) . . . no
O51 Ba1 O41 Ti1 -54.73(12) . . . no
O51 Ba1 O41 C41 81.98(17) . . . no
O20 Ba1 O41 Ba2 4.83(13) 2_565 . . no
O20 Ba1 O41 Ti1 105.08(12) 2_565 . . no
O20 Ba1 O41 C41 -118.22(17) 2_565 . . no
O21 Ba1 O41 Ba2 -61.12(7) 2_565 . . no
O21 Ba1 O41 Ti1 39.13(9) 2_565 . . no
O21 Ba1 O41 C41 175.84(16) 2_565 . . no
O31 Ba1 O41 Ba2 -7.92(5) 2_565 . . no
O31 Ba1 O41 Ti1 92.33(8) 2_565 . . no
O31 Ba1 O41 C41 -130.97(17) 2_565 . . no
Cl1 Ba1 O51 C51 27.1(3) . . . no
O1 Ba1 O51 C51 -154.6(3) . . . no
O10 Ba1 O51 C51 -48.4(3) . . . no
O11 Ba1 O51 C51 -112.8(3) . . . no
O41 Ba1 O51 C51 -88.8(3) . . . no
O20 Ba1 O51 C51 101.1(3) 2_565 . . no
O21 Ba1 O51 C51 165.5(3) 2_565 . . no
O31 Ba1 O51 C51 140.4(3) 2_565 . . no
Cl1 Ba1 O20 C22 -160.0(2) . 2_565 2_565 no
Cl1 Ba1 O20 C23 -6.6(2) . 2_565 2_565 no
O10 Ba1 O20 C22 128.6(2) . 2_565 2_565 no
O10 Ba1 O20 C23 -78.1(3) . 2_565 2_565 no
O11 Ba1 O20 C22 39.1(2) . 2_565 2_565 no
O11 Ba1 O20 C23 -167.5(2) . 2_565 2_565 no
O41 Ba1 O20 C22 -76.2(2) . 2_565 2_565 no
O41 Ba1 O20 C23 77.1(3) . 2_565 2_565 no
O51 Ba1 O20 C22 89.3(2) . 2_565 2_565 no
O51 Ba1 O20 C23 -117.3(2) . 2_565 2_565 no
Cl1 Ba1 O21 Ba2 176.61(3) . 2_565 2_565 no
Cl1 Ba1 O21 Ti1 -86.50(10) . 2_565 2_565 no
Cl1 Ba1 O21 C21 54.5(2) . 2_565 2_565 no
O10 Ba1 O21 Ba2 26.49(12) . 2_565 2_565 no
O10 Ba1 O21 Ti1 123.39(9) . 2_565 2_565 no
O10 Ba1 O21 C21 -95.7(2) . 2_565 2_565 no
O11 Ba1 O21 Ba2 -6.14(7) . 2_565 2_565 no
O11 Ba1 O21 Ti1 90.75(8) . 2_565 2_565 no
O11 Ba1 O21 C21 -128.29(19) . 2_565 2_565 no
O41 Ba1 O21 Ba2 -61.39(8) . 2_565 2_565 no
O41 Ba1 O21 Ti1 35.50(9) . 2_565 2_565 no
O41 Ba1 O21 C21 176.46(18) . 2_565 2_565 no
O51 Ba1 O21 Ba2 75.18(8) . 2_565 2_565 no
O51 Ba1 O21 Ti1 172.07(9) . 2_565 2_565 no
O51 Ba1 O21 C21 -46.97(19) . 2_565 2_565 no
Cl1 Ba1 O31 Ba2 -86.05(5) . 2_565 . no
Cl1 Ba1 O31 Ti1 173.74(7) . 2_565 2_565 no
Cl1 Ba1 O31 C31 37.64(16) . 2_565 2_565 no
O1 Ba1 O31 Ba2 62.72(5) . 2_565 . no
O10 Ba1 O31 Ba2 -5.59(14) . 2_565 . no
O10 Ba1 O31 Ti1 -105.80(12) . 2_565 2_565 no
O10 Ba1 O31 C31 118.09(18) . 2_565 2_565 no
O11 Ba1 O31 Ba2 61.57(7) . 2_565 . no
O11 Ba1 O31 Ti1 -38.64(9) . 2_565 2_565 no
O11 Ba1 O31 C31 -174.75(15) . 2_565 2_565 no
O41 Ba1 O31 Ba2 7.91(5) . 2_565 . no
O41 Ba1 O31 Ti1 -92.30(8) . 2_565 2_565 no
O41 Ba1 O31 C31 131.59(16) . 2_565 2_565 no
O51 Ba1 O31 Ba2 156.26(7) . 2_565 . no
O51 Ba1 O31 Ti1 56.04(12) . 2_565 2_565 no
O51 Ba1 O31 C31 -80.06(17) . 2_565 2_565 no
O20 Ba1 O31 Ba2 -165.96(7) 2_565 2_565 . no
O21 Ba1 O31 Ba2 127.87(8) 2_565 2_565 . no
Cl2 Ba2 O1 Ba1 179.54(3) . . . no
Cl2 Ba2 O1 Ti1 -91.22(3) . . . no
Cl2 Ba2 O1 Ba1 -0.46(3) . . 2_565 no
Cl2 Ba2 O1 Ti1 88.78(3) . . 2_565 no
O21 Ba2 O1 Ba1 -130.19(5) . . . no
O21 Ba2 O1 Ti1 -40.95(6) . . . no
O21 Ba2 O1 Ba1 49.81(5) . . 2_565 no
O21 Ba2 O1 Ti1 139.05(6) . . 2_565 no
O40 Ba2 O1 Ba1 -77.88(5) . . . no
O40 Ba2 O1 Ti1 11.36(5) . . . no
O40 Ba2 O1 Ba1 102.12(5) . . 2_565 no
O40 Ba2 O1 Ti1 -168.64(5) . . 2_565 no
O41 Ba2 O1 Ba1 -52.42(6) . . . no
O41 Ba2 O1 Ti1 36.82(6) . . . no
O41 Ba2 O1 Ba1 127.58(6) . . 2_565 no
O41 Ba2 O1 Ti1 -143.18(6) . . 2_565 no
O61 Ba2 O1 Ba1 2.31(6) . . . no
O61 Ba2 O1 Ti1 91.55(6) . . . no
O61 Ba2 O1 Ba1 -177.69(6) . . 2_565 no
O61 Ba2 O1 Ti1 -88.45(6) . . 2_565 no
O11 Ba2 O1 Ba1 130.44(6) 2_565 . . no
O11 Ba2 O1 Ti1 -140.32(6) 2_565 . . no
O30 Ba2 O1 Ba1 77.81(5) 2_565 . . no
O30 Ba2 O1 Ti1 167.05(5) 2_565 . . no
O31 Ba2 O1 Ba1 52.87(6) 2_565 . . no
O31 Ba2 O1 Ti1 142.12(6) 2_565 . . no
Cl2 Ba2 O21 Ti1 179.03(7) . . . no
Cl2 Ba2 O21 C21 -41.72(18) . . . no
Cl2 Ba2 O21 Ba1 79.63(6) . . 2_565 no
O1 Ba2 O21 Ti1 38.91(5) . . . no
O1 Ba2 O21 C21 178.2(2) . . . no
O1 Ba2 O21 Ba1 -60.49(5) . . 2_565 no
O40 Ba2 O21 Ti1 -91.30(8) . . . no
O40 Ba2 O21 C21 47.95(18) . . . no
O40 Ba2 O21 Ba1 169.31(8) . . 2_565 no
O41 Ba2 O21 Ti1 -26.62(7) . . . no
O41 Ba2 O21 C21 112.63(19) . . . no
O41 Ba2 O21 Ba1 -126.01(9) . . 2_565 no
O60 Ba2 O21 Ti1 -122.27(9) . . . no
O60 Ba2 O21 C21 17.0(2) . . . no
O60 Ba2 O21 Ba1 138.34(7) . . 2_565 no
O61 Ba2 O21 Ti1 -37.12(11) . . . no
O61 Ba2 O21 C21 102.13(19) . . . no
O61 Ba2 O21 Ba1 -136.52(8) . . 2_565 no
O11 Ba2 O21 Ti1 93.52(8) 2_565 . . no
O11 Ba2 O21 C21 -127.23(19) 2_565 . . no
O11 Ba2 O21 Ba1 -5.88(7) 2_565 . 2_565 no
O30 Ba2 O21 Ti1 100.39(13) 2_565 . . no
O30 Ba2 O21 C21 -120.36(19) 2_565 . . no
O30 Ba2 O21 Ba1 1.00(16) 2_565 . 2_565 no
O31 Ba2 O21 Ti1 41.47(8) 2_565 . . no
O31 Ba2 O21 C21 -179.28(18) 2_565 . . no
O31 Ba2 O21 Ba1 -57.92(8) 2_565 . 2_565 no
Cl2 Ba2 O40 C42 142.90(17) . . . no
Cl2 Ba2 O40 C43 -5.3(2) . . . no
O1 Ba2 O40 C42 17.12(18) . . . no
O1 Ba2 O40 C43 -131.1(2) . . . no
O21 Ba2 O40 C42 57.26(17) . . . no
O21 Ba2 O40 C43 -91.0(2) . . . no
O41 Ba2 O40 C42 -6.22(16) . . . no
O41 Ba2 O40 C43 -154.5(2) . . . no
O60 Ba2 O40 C42 -146.30(19) . . . no
O60 Ba2 O40 C43 65.5(2) . . . no
O61 Ba2 O40 C42 -85.08(17) . . . no
O61 Ba2 O40 C43 126.7(2) . . . no
O11 Ba2 O40 C42 66.6(2) 2_565 . . no
O11 Ba2 O40 C43 -81.6(3) 2_565 . . no
O30 Ba2 O40 C42 -130.78(16) 2_565 . . no
O30 Ba2 O40 C43 81.0(2) 2_565 . . no
O31 Ba2 O40 C42 -41.5(2) 2_565 . . no
O31 Ba2 O40 C43 170.3(2) 2_565 . . no
Cl2 Ba2 O41 Ba1 162.98(3) . . . no
Cl2 Ba2 O41 Ti1 67.09(10) . . . no
Cl2 Ba2 O41 C41 -72.90(17) . . . no
O1 Ba2 O41 Ba1 60.16(4) . . . no
O1 Ba2 O41 Ti1 -35.73(5) . . . no
O1 Ba2 O41 C41 -175.72(19) . . . no
O21 Ba2 O41 Ba1 122.99(7) . . . no
O21 Ba2 O41 Ti1 27.10(7) . . . no
O21 Ba2 O41 C41 -112.89(18) . . . no
O40 Ba2 O41 Ba1 -147.16(8) . . . no
O40 Ba2 O41 Ti1 116.95(10) . . . no
O40 Ba2 O41 C41 -23.04(16) . . . no
O60 Ba2 O41 Ba1 -107.40(7) . . . no
O60 Ba2 O41 Ti1 156.72(8) . . . no
O60 Ba2 O41 C41 16.73(18) . . . no
O61 Ba2 O41 Ba1 -64.98(7) . . . no
O61 Ba2 O41 Ti1 -160.87(10) . . . no
O61 Ba2 O41 C41 59.14(17) . . . no
O11 Ba2 O41 Ba1 62.54(7) 2_565 . . no
O11 Ba2 O41 Ti1 -33.35(10) 2_565 . . no
O11 Ba2 O41 C41 -173.34(16) 2_565 . . no
O30 Ba2 O41 Ba1 -23.29(9) 2_565 . . no
O30 Ba2 O41 Ti1 -119.18(9) 2_565 . . no
O30 Ba2 O41 C41 100.83(17) 2_565 . . no
O31 Ba2 O41 Ba1 8.06(5) 2_565 . . no
O31 Ba2 O41 Ti1 -87.83(8) 2_565 . . no
O31 Ba2 O41 C41 132.18(17) 2_565 . . no
Cl2 Ba2 O60 C62 -161.5(2) . . . no
Cl2 Ba2 O60 C63 -8.7(3) . . . no
O21 Ba2 O60 C62 134.9(2) . . . no
O21 Ba2 O60 C63 -72.3(3) . . . no
O40 Ba2 O60 C62 101.5(2) . . . no
O40 Ba2 O60 C63 -105.6(3) . . . no
O41 Ba2 O60 C62 63.4(2) . . . no
O41 Ba2 O60 C63 -143.8(3) . . . no
O61 Ba2 O60 C62 13.8(2) . . . no
O61 Ba2 O60 C63 166.6(3) . . . no
O11 Ba2 O60 C62 -102.2(2) 2_565 . . no
O11 Ba2 O60 C63 50.7(3) 2_565 . . no
O30 Ba2 O60 C62 -66.5(2) 2_565 . . no
O30 Ba2 O60 C63 86.4(3) 2_565 . . no
O31 Ba2 O60 C62 -27.5(2) 2_565 . . no
O31 Ba2 O60 C63 125.4(3) 2_565 . . no
Cl2 Ba2 O61 C61 25.1(2) . . . no
O1 Ba2 O61 C61 -158.0(2) . . . no
O21 Ba2 O61 C61 -104.9(2) . . . no
O40 Ba2 O61 C61 -50.5(2) . . . no
O41 Ba2 O61 C61 -114.4(2) . . . no
O60 Ba2 O61 C61 19.2(2) . . . no
O11 Ba2 O61 C61 147.4(2) 2_565 . . no
O30 Ba2 O61 C61 96.1(2) 2_565 . . no
O31 Ba2 O61 C61 160.9(2) 2_565 . . no
Cl2 Ba2 O11 Ba1 -80.91(6) . 2_565 2_565 no
Cl2 Ba2 O11 Ti1 -178.88(7) . 2_565 2_565 no
Cl2 Ba2 O11 C11 40.2(2) . 2_565 2_565 no
O21 Ba2 O11 Ba1 5.87(7) . 2_565 2_565 no
O21 Ba2 O11 Ti1 -92.10(8) . 2_565 2_565 no
O21 Ba2 O11 C11 127.0(2) . 2_565 2_565 no
O40 Ba2 O11 Ba1 -3.57(16) . 2_565 2_565 no
O40 Ba2 O11 Ti1 -101.54(13) . 2_565 2_565 no
O40 Ba2 O11 C11 117.5(2) . 2_565 2_565 no
O41 Ba2 O11 Ba1 57.54(8) . 2_565 2_565 no
O41 Ba2 O11 Ti1 -40.43(9) . 2_565 2_565 no
O41 Ba2 O11 C11 178.6(2) . 2_565 2_565 no
O60 Ba2 O11 Ba1 -136.19(8) . 2_565 2_565 no
O60 Ba2 O11 Ti1 125.84(9) . 2_565 2_565 no
O60 Ba2 O11 C11 -15.1(2) . 2_565 2_565 no
O61 Ba2 O11 Ba1 139.72(8) . 2_565 2_565 no
O61 Ba2 O11 Ti1 41.75(11) . 2_565 2_565 no
O61 Ba2 O11 C11 -99.2(2) . 2_565 2_565 no
Cl2 Ba2 O30 C32 -140.18(18) . 2_565 2_565 no
Cl2 Ba2 O30 C33 13.1(2) . 2_565 2_565 no
O21 Ba2 O30 C32 -62.3(2) . 2_565 2_565 no
O21 Ba2 O30 C33 91.0(2) . 2_565 2_565 no
O40 Ba2 O30 C32 133.36(17) . 2_565 2_565 no
O40 Ba2 O30 C33 -73.3(2) . 2_565 2_565 no
O41 Ba2 O30 C32 44.0(2) . 2_565 2_565 no
O41 Ba2 O30 C33 -162.65(19) . 2_565 2_565 no
O60 Ba2 O30 C32 148.42(19) . 2_565 2_565 no
O60 Ba2 O30 C33 -58.3(2) . 2_565 2_565 no
O61 Ba2 O30 C32 86.35(18) . 2_565 2_565 no
O61 Ba2 O30 C33 -120.3(2) . 2_565 2_565 no
Cl2 Ba2 O31 Ba1 -163.46(3) . 2_565 . no
Cl2 Ba2 O31 Ti1 -66.46(10) . 2_565 2_565 no
Cl2 Ba2 O31 C31 71.53(18) . 2_565 2_565 no
O1 Ba2 O31 Ba1 -60.49(5) . 2_565 . no
O21 Ba2 O31 Ba1 -63.01(7) . 2_565 . no
O21 Ba2 O31 Ti1 33.99(9) . 2_565 2_565 no
O21 Ba2 O31 C31 171.98(17) . 2_565 2_565 no
O40 Ba2 O31 Ba1 22.95(10) . 2_565 . no
O40 Ba2 O31 Ti1 119.95(8) . 2_565 2_565 no
O40 Ba2 O31 C31 -102.07(19) . 2_565 2_565 no
O41 Ba2 O31 Ba1 -8.04(6) . 2_565 . no
O41 Ba2 O31 Ti1 88.97(8) . 2_565 2_565 no
O41 Ba2 O31 C31 -133.05(18) . 2_565 2_565 no
O60 Ba2 O31 Ba1 104.15(7) . 2_565 . no
O60 Ba2 O31 Ti1 -158.85(7) . 2_565 2_565 no
O60 Ba2 O31 C31 -20.87(19) . 2_565 2_565 no
O61 Ba2 O31 Ba1 67.86(7) . 2_565 . no
O61 Ba2 O31 Ti1 164.86(10) . 2_565 2_565 no
O61 Ba2 O31 C31 -57.16(18) . 2_565 2_565 no
O11 Ba2 O31 Ba1 -124.10(8) 2_565 2_565 . no
O30 Ba2 O31 Ba1 146.48(8) 2_565 2_565 . no
O11 Ti1 O1 Ba1 -43.51(6) . . . no
O11 Ti1 O1 Ba2 -132.33(6) . . . no
O11 Ti1 O1 Ba1 136.49(6) . . 2_565 no
O11 Ti1 O1 Ba2 47.67(6) . . 2_565 no
O21 Ti1 O1 Ba1 136.86(5) . . . no
O21 Ti1 O1 Ba2 48.04(5) . . . no
O21 Ti1 O1 Ba1 -43.14(5) . . 2_565 no
O21 Ti1 O1 Ba2 -131.96(5) . . 2_565 no
O31 Ti1 O1 Ba1 -133.86(7) . . . no
O31 Ti1 O1 Ba2 137.32(7) . . . no
O31 Ti1 O1 Ba1 46.14(7) . . 2_565 no
O31 Ti1 O1 Ba2 -42.68(7) . . 2_565 no
O41 Ti1 O1 Ba1 46.98(7) . . . no
O41 Ti1 O1 Ba2 -41.85(7) . . . no
O41 Ti1 O1 Ba1 -133.02(7) . . 2_565 no
O41 Ti1 O1 Ba2 138.16(7) . . 2_565 no
O1 Ti1 O11 Ba1 50.45(5) . . . no
O1 Ti1 O11 C11 178.3(2) . . . no
O1 Ti1 O11 Ba2 -52.37(5) . . 2_565 no
O31 Ti1 O11 Ba1 135.32(8) . . . no
O31 Ti1 O11 C11 -96.9(2) . . . no
O31 Ti1 O11 Ba2 32.50(8) . . 2_565 no
O41 Ti1 O11 Ba1 -35.35(8) . . . no
O41 Ti1 O11 C11 92.5(2) . . . no
O41 Ti1 O11 Ba2 -138.17(8) . . 2_565 no
O71 Ti1 O11 Ba1 -130.05(8) . . . no
O71 Ti1 O11 C11 -2.2(2) . . . no
O71 Ti1 O11 Ba2 127.13(8) . . 2_565 no
O1 Ti1 O21 Ba2 -53.57(5) . . . no
O1 Ti1 O21 C21 179.26(19) . . . no
O1 Ti1 O21 Ba1 50.11(6) . . 2_565 no
O31 Ti1 O21 Ba2 -138.56(8) . . . no
O31 Ti1 O21 C21 94.3(2) . . . no
O31 Ti1 O21 Ba1 -34.87(8) . . 2_565 no
O41 Ti1 O21 Ba2 32.29(8) . . . no
O41 Ti1 O21 C21 -94.9(2) . . . no
O41 Ti1 O21 Ba1 135.97(8) . . 2_565 no
O71 Ti1 O21 Ba2 126.92(7) . . . no
O71 Ti1 O21 C21 -0.3(2) . . . no
O71 Ti1 O21 Ba1 -129.40(8) . . 2_565 no
O1 Ti1 O31 C31 -179.4(2) . . . no
O1 Ti1 O31 Ba1 -50.93(5) . . 2_565 no
O1 Ti1 O31 Ba2 50.81(6) . . 2_565 no
O11 Ti1 O31 C31 94.8(2) . . . no
O11 Ti1 O31 Ba1 -136.74(8) . . 2_565 no
O11 Ti1 O31 Ba2 -34.99(8) . . 2_565 no
O21 Ti1 O31 C31 -95.2(2) . . . no
O21 Ti1 O31 Ba1 33.28(8) . . 2_565 no
O21 Ti1 O31 Ba2 135.02(9) . . 2_565 no
O71 Ti1 O31 C31 -0.6(2) . . . no
O71 Ti1 O31 Ba1 127.82(9) . . 2_565 no
O71 Ti1 O31 Ba2 -130.43(9) . . 2_565 no
O1 Ti1 O41 Ba1 -51.97(5) . . . no
O1 Ti1 O41 Ba2 49.76(6) . . . no
O1 Ti1 O41 C41 -179.3(2) . . . no
O11 Ti1 O41 Ba1 33.82(8) . . . no
O11 Ti1 O41 Ba2 135.55(8) . . . no
O11 Ti1 O41 C41 -93.5(2) . . . no
O21 Ti1 O41 Ba1 -136.12(8) . . . no
O21 Ti1 O41 Ba2 -34.39(9) . . . no
O21 Ti1 O41 C41 96.6(2) . . . no
O71 Ti1 O41 Ba1 129.28(9) . . . no
O71 Ti1 O41 Ba2 -128.99(9) . . . no
O71 Ti1 O41 C41 2.0(2) . . . no
Ba1 O10 C12 C11 29.3(3) . . . no
C13 O10 C12 C11 -177.5(3) . . . no
Ba1 O11 C11 C12 54.8(3) . . . no
Ti1 O11 C11 C12 -67.6(4) . . . no
Ba2 O11 C11 C12 170.4(2) 2_565 . . no
C23 O20 C22 C21 -177.3(3) . . . no
Ba1 O20 C22 C21 25.9(3) 2_565 . . no
Ba2 O21 C21 C22 168.2(2) . . . no
Ti1 O21 C21 C22 -71.7(3) . . . no
Ba1 O21 C21 C22 52.3(3) 2_565 . . no
C33 O30 C32 C31 -170.8(2) . . . no
Ba2 O30 C32 C31 34.0(2) 2_565 . . no
Ti1 O31 C31 C32 -73.9(3) . . . no
Ba1 O31 C31 C32 166.29(16) 2_565 . . no
Ba2 O31 C31 C32 49.9(2) 2_565 . . no
Ba2 O40 C42 C41 32.1(2) . . . no
C43 O40 C42 C41 -176.5(2) . . . no
Ba1 O41 C41 C42 167.47(16) . . . no
Ba2 O41 C41 C42 51.6(2) . . . no
Ti1 O41 C41 C42 -73.9(3) . . . no
C53 O50 C52 C51 -172.8(3) . . . no
Ba1 O51 C51 C52 -32.7(4) . . . no
Ba2 O60 C62 C61 -42.7(3) . . . no
C63 O60 C62 C61 159.1(3) . . . no
Ba2 O61 C61 C62 -50.1(3) . . . no
C73 O70 C72 C71 178.3(3) . . . no
O11 C11 C12 O10 -57.2(4) . . . no
O21 C21 C22 O20 -52.9(4) . . . no
O31 C31 C32 O30 -55.1(3) . . . no
O41 C41 C42 O40 -55.9(3) . . . no
O51 C51 C52 O50 -170.7(3) . . . no
O61 C61 C62 O60 61.4(4) . . . no
O71 C71 C72 O70 71.1(3) . . . no
