#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:19:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179476 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/73/4337350.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_4337350
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         'C116 H146 Ba4 O33 Ti2, 4(C7 H8)'
_chemical_formula_sum            'C144 H178 Ba4 O33 Ti2'
_chemical_formula_weight         3081.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                107.01(2)
_cell_angle_beta                 106.43(3)
_cell_angle_gamma                103.81(2)
_cell_formula_units_Z            1
_cell_length_a                   13.381(3)
_cell_length_b                   15.794(3)
_cell_length_c                   18.948(4)
_cell_measurement_reflns_used    16066
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.8269
_cell_measurement_theta_min      2.7837
_cell_volume                     3440.0(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26493
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.4272
_exptl_crystal_size_mid          0.1974
_exptl_crystal_size_min          0.0627
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         14640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0154P)²+2.4755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                12713
_reflns_number_total             14640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402987n_si_002.cif
_cod_data_source_block           mkos105abs
_cod_database_code               4337350
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.565894(10) 0.450056(8) 0.355115(7) 0.01072(3) Uani 1 1 d . A .
Ba2 Ba 0.596633(10) 0.707001(8) 0.526699(7) 0.01238(3) Uani 1 1 d . . .
Ti1 Ti 0.64350(3) 0.50924(3) 0.56806(2) 0.01125(8) Uani 1 1 d . . .
O1 O 0.5000 0.5000 0.5000 0.0126(4) Uani 1 2 d S . .
O2 O 0.70782(12) 0.57836(10) 0.51080(9) 0.0150(3) Uani 1 1 d . A .
O3A O 0.7955(2) 0.48256(18) 0.40611(15) 0.0186(6) Uani 0.628(3) 1 d P A 1
C2A C 0.8645(3) 0.5398(2) 0.4873(2) 0.0175(8) Uani 0.628(3) 1 d P A 1
H2A H 0.9414 0.5689 0.4918 0.021 Uiso 0.628(3) 1 calc PR A 1
H2B H 0.8662 0.5000 0.5192 0.021 Uiso 0.628(3) 1 calc PR A 1
C3A C 0.8483(16) 0.4265(12) 0.3677(10) 0.028(3) Uani 0.628(3) 1 d P A 1
H3A H 0.9190 0.4677 0.3717 0.042 Uiso 0.628(3) 1 calc PR A 1
H3B H 0.7998 0.3905 0.3113 0.042 Uiso 0.628(3) 1 calc PR A 1
H3C H 0.8623 0.3828 0.3935 0.042 Uiso 0.628(3) 1 calc PR A 1
O3B O 0.8352(4) 0.7808(3) 0.6032(3) 0.0207(11) Uani 0.372(3) 1 d P A 2
C2B C 0.8928(5) 0.7162(4) 0.5964(4) 0.0201(14) Uani 0.372(3) 1 d P A 2
H2C H 0.9115 0.7029 0.6456 0.024 Uiso 0.372(3) 1 calc PR A 2
H2D H 0.9633 0.7450 0.5913 0.024 Uiso 0.372(3) 1 calc PR A 2
C3B C 0.901(2) 0.8686(15) 0.6689(10) 0.033(4) Uani 0.372(3) 1 d P A 2
H3D H 0.9211 0.8576 0.7185 0.050 Uiso 0.372(3) 1 calc PR A 2
H3E H 0.8579 0.9110 0.6718 0.050 Uiso 0.372(3) 1 calc PR A 2
H3F H 0.9685 0.8976 0.6615 0.050 Uiso 0.372(3) 1 calc PR A 2
O4 O 0.68668(17) 0.75444(12) 0.42773(12) 0.0349(5) Uani 1 1 d . A .
O5 O 0.66565(14) 0.61201(11) 0.34838(10) 0.0266(4) Uani 1 1 d . A .
O6 O 0.43950(12) 0.56277(10) 0.38351(8) 0.0134(3) Uani 1 1 d . . .
O7A O 0.40792(19) 0.46037(16) 0.22012(14) 0.0161(6) Uani 0.643(3) 1 d P A 1
C25A C 0.3385(3) 0.5129(2) 0.2390(2) 0.0160(7) Uani 0.643(3) 1 d P A 1
H25A H 0.2703 0.4702 0.2381 0.019 Uiso 0.643(3) 1 calc PR A 1
H25B H 0.3161 0.5395 0.1982 0.019 Uiso 0.643(3) 1 calc PR A 1
C26A C 0.3575(12) 0.3954(10) 0.1389(10) 0.018(2) Uani 0.643(3) 1 d P A 1
H26A H 0.2868 0.3497 0.1303 0.027 Uiso 0.643(3) 1 calc PR A 1
H26B H 0.4072 0.3618 0.1267 0.027 Uiso 0.643(3) 1 calc PR A 1
H26C H 0.3438 0.4299 0.1040 0.027 Uiso 0.643(3) 1 calc PR A 1
O7B O 0.4443(4) 0.7535(3) 0.4152(3) 0.0224(12) Uani 0.357(3) 1 d P A 2
C25B C 0.3581(5) 0.6766(4) 0.3477(4) 0.0190(14) Uani 0.357(3) 1 d P A 2
H25C H 0.3346 0.6974 0.3033 0.023 Uiso 0.357(3) 1 calc PR A 2
H25D H 0.2930 0.6552 0.3614 0.023 Uiso 0.357(3) 1 calc PR A 2
C26B C 0.414(2) 0.8368(18) 0.4293(17) 0.030(5) Uani 0.357(3) 1 d P A 2
H26D H 0.3969 0.8502 0.3808 0.046 Uiso 0.357(3) 1 calc PR A 2
H26E H 0.4769 0.8906 0.4728 0.046 Uiso 0.357(3) 1 calc PR A 2
H26F H 0.3493 0.8265 0.4440 0.046 Uiso 0.357(3) 1 calc PR A 2
O8 O 0.59591(13) 0.35100(10) 0.21919(9) 0.0194(3) Uani 1 1 d . A .
O9 O 0.51198(15) 0.25653(11) 0.26676(10) 0.0297(4) Uani 1 1 d . A .
O10 O 0.35446(12) 0.37031(10) 0.35830(8) 0.0125(3) Uani 1 1 d . . .
O11A O 0.8018(2) 0.79086(16) 0.64960(15) 0.0181(6) Uani 0.639(3) 1 d P A 1
C48A C 0.8295(3) 0.7532(2) 0.7094(2) 0.0170(8) Uani 0.639(3) 1 d P . 1
H48A H 0.8771 0.8057 0.7614 0.020 Uiso 0.639(3) 1 calc PR A 1
H48B H 0.8724 0.7120 0.6960 0.020 Uiso 0.639(3) 1 calc PR A 1
C49A C 0.8972(11) 0.8489(7) 0.6454(5) 0.025(2) Uani 0.639(3) 1 d P A 1
H49A H 0.9351 0.9062 0.6944 0.037 Uiso 0.639(3) 1 calc PR A 1
H49B H 0.8745 0.8664 0.5994 0.037 Uiso 0.639(3) 1 calc PR A 1
H49C H 0.9480 0.8141 0.6396 0.037 Uiso 0.639(3) 1 calc PR A 1
O11B O 0.3712(4) 0.3660(3) 0.2093(3) 0.0208(11) Uani 0.361(3) 1 d P A 2
C48B C 0.2649(5) 0.3402(5) 0.2134(4) 0.0200(14) Uani 0.361(3) 1 d P A 2
H48C H 0.2099 0.2898 0.1623 0.024 Uiso 0.361(3) 1 calc PR A 2
H48D H 0.2404 0.3954 0.2239 0.024 Uiso 0.361(3) 1 calc PR A 2
C49B C 0.371(2) 0.384(2) 0.1407(18) 0.023(5) Uani 0.361(3) 1 d P A 2
H49D H 0.3205 0.3283 0.0929 0.034 Uiso 0.361(3) 1 calc PR A 2
H49E H 0.4466 0.3993 0.1407 0.034 Uiso 0.361(3) 1 calc PR A 2
H49F H 0.3464 0.4379 0.1409 0.034 Uiso 0.361(3) 1 calc PR A 2
O12 O 0.61618(12) 0.38580(10) 0.48206(9) 0.0165(3) Uani 1 1 d . . .
O13A O 0.5643(2) 0.22019(17) 0.52100(15) 0.0162(6) Uani 0.626(3) 1 d P . 1
C51A C 0.6750(3) 0.2676(2) 0.5296(2) 0.0166(8) Uani 0.626(3) 1 d P A 1
H51A H 0.7108 0.2202 0.5165 0.020 Uiso 0.626(3) 1 calc PR . 1
H51B H 0.7183 0.3112 0.5859 0.020 Uiso 0.626(3) 1 calc PR . 1
C52A C 0.5614(11) 0.1621(11) 0.5643(10) 0.021(2) Uani 0.626(3) 1 d P . 1
H52A H 0.5891 0.1119 0.5435 0.032 Uiso 0.626(3) 1 calc PR . 1
H52B H 0.4847 0.1337 0.5590 0.032 Uiso 0.626(3) 1 calc PR . 1
H52C H 0.6084 0.1998 0.6207 0.032 Uiso 0.626(3) 1 calc PR . 1
O13B O 0.7579(3) 0.4053(3) 0.3895(3) 0.0189(11) Uani 0.374(3) 1 d P A 2
C51B C 0.7940(5) 0.3821(4) 0.4572(4) 0.0161(13) Uani 0.374(3) 1 d P A 2
H51C H 0.8430 0.4404 0.5047 0.019 Uiso 0.374(3) 1 calc PR . 2
H51D H 0.8371 0.3399 0.4481 0.019 Uiso 0.374(3) 1 calc PR . 2
C52B C 0.846(2) 0.443(2) 0.3656(17) 0.021(3) Uani 0.374(3) 1 d P A 2
H52D H 0.8978 0.5035 0.4077 0.031 Uiso 0.374(3) 1 calc PR . 2
H52E H 0.8140 0.4521 0.3163 0.031 Uiso 0.374(3) 1 calc PR . 2
H52F H 0.8852 0.3983 0.3564 0.031 Uiso 0.374(3) 1 calc PR . 2
O14 O 0.58268(18) 0.83125(12) 0.65956(11) 0.0375(5) Uani 1 1 d . A .
H14' H 0.5558 0.8140 0.6903 0.056 Uiso 1 1 calc R . .
O15 O 0.67409(14) 0.91972(11) 0.57683(10) 0.0239(4) Uani 1 1 d . A .
O16 O 0.78051(12) 0.51819(10) 0.63388(9) 0.0155(3) Uani 1 1 d . A .
O17 O 1.04197(14) 0.52827(12) 0.76407(11) 0.0288(4) Uani 1 1 d . A .
C1 C 0.81979(18) 0.61845(16) 0.52054(14) 0.0191(5) Uani 1 1 d . . .
H1A H 0.8660 0.6556 0.5779 0.023 Uiso 0.628(3) 1 calc PR A 1
H1B H 0.8249 0.6618 0.4920 0.023 Uiso 0.628(3) 1 calc PR A 1
H1C H 0.8203 0.6294 0.4718 0.023 Uiso 0.372(3) 1 calc PR A 2
H1D H 0.8566 0.5717 0.5248 0.023 Uiso 0.372(3) 1 calc PR A 2
C4 C 0.69575(18) 0.69882(16) 0.36992(14) 0.0175(5) Uani 1 1 d . . .
C5 C 0.75930(18) 0.74488(14) 0.32468(13) 0.0146(4) Uani 1 1 d . A .
C6 C 0.72947(18) 0.83059(15) 0.31645(13) 0.0166(5) Uani 1 1 d . . .
C7 C 0.6252(2) 0.83542(17) 0.31080(16) 0.0276(6) Uani 1 1 d . A .
H7 H 0.5732 0.7870 0.3158 0.033 Uiso 1 1 calc R . .
C8 C 0.5957(2) 0.90996(18) 0.29796(17) 0.0312(6) Uani 1 1 d . . .
H8 H 0.5241 0.9120 0.2943 0.037 Uiso 1 1 calc R A .
C9 C 0.6700(2) 0.98081(17) 0.29058(14) 0.0256(6) Uani 1 1 d . A .
H9 H 0.6506 1.0325 0.2831 0.031 Uiso 1 1 calc R . .
C10 C 0.7725(2) 0.97621(16) 0.29408(14) 0.0238(5) Uani 1 1 d . . .
H10 H 0.8236 1.0242 0.2881 0.029 Uiso 1 1 calc R A .
C11 C 0.8017(2) 0.90126(16) 0.30643(13) 0.0193(5) Uani 1 1 d . A .
H11 H 0.8724 0.8984 0.3080 0.023 Uiso 1 1 calc R . .
C12 C 0.73217(18) 0.67764(15) 0.23891(13) 0.0160(4) Uani 1 1 d . . .
C13 C 0.62730(19) 0.60888(16) 0.19186(14) 0.0214(5) Uani 1 1 d . A .
H13 H 0.5723 0.5996 0.2142 0.026 Uiso 1 1 calc R . .
C14 C 0.6020(2) 0.55375(17) 0.11289(15) 0.0277(6) Uani 1 1 d . . .
H14 H 0.5304 0.5065 0.0821 0.033 Uiso 1 1 calc R A .
C15 C 0.6795(2) 0.56663(17) 0.07861(15) 0.0266(5) Uani 1 1 d . A .
H15 H 0.6616 0.5288 0.0244 0.032 Uiso 1 1 calc R . .
C16 C 0.7830(2) 0.63482(18) 0.12362(16) 0.0296(6) Uani 1 1 d . . .
H16 H 0.8370 0.6444 0.1005 0.036 Uiso 1 1 calc R A .
C17 C 0.8090(2) 0.68995(17) 0.20333(15) 0.0259(5) Uani 1 1 d . A .
H17 H 0.8808 0.7369 0.2338 0.031 Uiso 1 1 calc R . .
C18 C 0.88020(18) 0.77119(15) 0.38026(14) 0.0168(5) Uani 1 1 d . . .
C19 C 0.9358(2) 0.85741(16) 0.44558(14) 0.0220(5) Uani 1 1 d . A .
H19 H 0.9014 0.9037 0.4521 0.026 Uiso 1 1 calc R . .
C20 C 1.0396(2) 0.87708(17) 0.50098(16) 0.0305(6) Uani 1 1 d . . .
H20 H 1.0759 0.9366 0.5446 0.037 Uiso 1 1 calc R A .
C21 C 1.0908(2) 0.81073(19) 0.49331(18) 0.0373(7) Uani 1 1 d . A .
H21 H 1.1624 0.8240 0.5311 0.045 Uiso 1 1 calc R . .
C22 C 1.0360(2) 0.72427(19) 0.42954(18) 0.0360(7) Uani 1 1 d . . .
H22 H 1.0706 0.6780 0.4238 0.043 Uiso 1 1 calc R A .
C23 C 0.9320(2) 0.70416(17) 0.37409(16) 0.0275(6) Uani 1 1 d . A .
H23 H 0.8954 0.6440 0.3313 0.033 Uiso 1 1 calc R . .
C24 C 0.40037(18) 0.59315(15) 0.32134(13) 0.0157(4) Uani 1 1 d . . .
H24A H 0.4645 0.6386 0.3200 0.019 Uiso 0.643(3) 1 calc PR A 1
H24B H 0.3500 0.6270 0.3332 0.019 Uiso 0.643(3) 1 calc PR A 1
H24C H 0.3389 0.5394 0.2756 0.019 Uiso 0.357(3) 1 calc PR A 2
H24D H 0.4612 0.6134 0.3032 0.019 Uiso 0.357(3) 1 calc PR A 2
C27 C 0.54536(18) 0.27086(15) 0.21391(13) 0.0158(4) Uani 1 1 d . . .
C28 C 0.52797(17) 0.18261(14) 0.13986(13) 0.0128(4) Uani 1 1 d . A .
C29 C 0.44538(17) 0.09355(15) 0.13588(12) 0.0136(4) Uani 1 1 d . . .
C30 C 0.33937(19) 0.09162(16) 0.13331(14) 0.0193(5) Uani 1 1 d . A .
H30 H 0.3211 0.1471 0.1381 0.023 Uiso 1 1 calc R . .
C31 C 0.2608(2) 0.01012(18) 0.12392(15) 0.0274(6) Uani 1 1 d . . .
H31 H 0.1891 0.0100 0.1222 0.033 Uiso 1 1 calc R A .
C32 C 0.2858(2) -0.07149(17) 0.11698(15) 0.0273(6) Uani 1 1 d . A .
H32 H 0.2314 -0.1276 0.1101 0.033 Uiso 1 1 calc R . .
C33 C 0.3900(2) -0.07050(16) 0.12015(14) 0.0226(5) Uani 1 1 d . . .
H33 H 0.4080 -0.1259 0.1161 0.027 Uiso 1 1 calc R A .
C34 C 0.46907(19) 0.01118(15) 0.12929(13) 0.0166(5) Uani 1 1 d . A .
H34 H 0.5406 0.0108 0.1311 0.020 Uiso 1 1 calc R . .
C35 C 0.48636(18) 0.19737(15) 0.06098(13) 0.0139(4) Uani 1 1 d . . .
C36 C 0.5410(2) 0.27869(16) 0.05241(14) 0.0204(5) Uani 1 1 d . A .
H36 H 0.6038 0.3268 0.0961 0.024 Uiso 1 1 calc R . .
C37 C 0.5044(2) 0.28995(17) -0.01945(15) 0.0258(5) Uani 1 1 d . . .
H37 H 0.5415 0.3464 -0.0238 0.031 Uiso 1 1 calc R A .
C38 C 0.4147(2) 0.22034(18) -0.08477(15) 0.0265(6) Uani 1 1 d . A .
H38 H 0.3900 0.2288 -0.1336 0.032 Uiso 1 1 calc R . .
C39 C 0.3619(2) 0.13867(18) -0.07800(14) 0.0251(5) Uani 1 1 d . . .
H39 H 0.3012 0.0897 -0.1227 0.030 Uiso 1 1 calc R A .
C40 C 0.39718(19) 0.12759(16) -0.00581(14) 0.0191(5) Uani 1 1 d . A .
H40 H 0.3595 0.0710 -0.0020 0.023 Uiso 1 1 calc R . .
C41 C 0.64388(17) 0.17406(14) 0.15472(13) 0.0142(4) Uani 1 1 d . . .
C42 C 0.71573(19) 0.19404(16) 0.23187(14) 0.0196(5) Uani 1 1 d . A .
H42 H 0.6936 0.2144 0.2755 0.024 Uiso 1 1 calc R . .
C43 C 0.81891(19) 0.18439(17) 0.24532(16) 0.0256(6) Uani 1 1 d . . .
H43 H 0.8674 0.1992 0.2982 0.031 Uiso 1 1 calc R A .
C44 C 0.8520(2) 0.15351(17) 0.18261(17) 0.0276(6) Uani 1 1 d . A .
H44 H 0.9230 0.1471 0.1922 0.033 Uiso 1 1 calc R . .
C45 C 0.7811(2) 0.13192(17) 0.10565(16) 0.0256(5) Uani 1 1 d . . .
H45 H 0.8029 0.1099 0.0621 0.031 Uiso 1 1 calc R A .
C46 C 0.67762(18) 0.14243(15) 0.09199(14) 0.0182(5) Uani 1 1 d . A .
H46 H 0.6295 0.1278 0.0390 0.022 Uiso 1 1 calc R . .
C47 C 0.27357(18) 0.30329(15) 0.28396(13) 0.0175(5) Uani 1 1 d . . .
H47A H 0.3068 0.2593 0.2589 0.021 Uiso 0.639(3) 1 calc PR A 1
H47B H 0.2518 0.3366 0.2485 0.021 Uiso 0.639(3) 1 calc PR A 1
H47C H 0.2002 0.2868 0.2887 0.021 Uiso 0.361(3) 1 calc PR A 2
H47D H 0.2921 0.2450 0.2704 0.021 Uiso 0.361(3) 1 calc PR A 2
C50 C 0.6798(2) 0.32641(18) 0.47370(15) 0.0264(6) Uani 1 1 d . . .
H50A H 0.7580 0.3653 0.4882 0.032 Uiso 0.626(3) 1 calc PR A 1
H50B H 0.6508 0.2821 0.4173 0.032 Uiso 0.626(3) 1 calc PR . 1
H50C H 0.6340 0.2653 0.4283 0.032 Uiso 0.374(3) 1 calc PR . 2
H50D H 0.7047 0.3137 0.5227 0.032 Uiso 0.374(3) 1 calc PR . 2
C53 C 0.5793(2) 0.92103(17) 0.66598(15) 0.0254(5) Uani 1 1 d . . .
H53A H 0.5831 0.9562 0.7199 0.030 Uiso 1 1 calc R A .
H53B H 0.5085 0.9147 0.6264 0.030 Uiso 1 1 calc R . .
C54 C 0.6746(2) 0.97392(17) 0.65172(16) 0.0278(6) Uani 1 1 d . A .
H54A H 0.6688 1.0353 0.6519 0.033 Uiso 1 1 calc R . .
H54B H 0.7454 0.9867 0.6949 0.033 Uiso 1 1 calc R . .
C55 C 0.7477(2) 0.97393(19) 0.55125(18) 0.0346(6) Uani 1 1 d . . .
H55A H 0.7225 1.0249 0.5428 0.052 Uiso 1 1 calc R A .
H55B H 0.7477 0.9329 0.5012 0.052 Uiso 1 1 calc R . .
H55C H 0.8231 1.0011 0.5922 0.052 Uiso 1 1 calc R . .
C56A C 0.8615(5) 0.4868(4) 0.6710(3) 0.0152(10) Uani 0.643(3) 1 d P A 1
H56A H 0.8863 0.4518 0.6308 0.018 Uiso 0.643(3) 1 calc PR A 1
H56B H 0.8286 0.4427 0.6929 0.018 Uiso 0.643(3) 1 calc PR A 1
C56B C 0.8811(12) 0.5037(10) 0.6662(10) 0.045(5) Uiso 0.357(3) 1 d P A 2
H56C H 0.8612 0.4418 0.6712 0.054 Uiso 0.357(3) 1 calc PR A 2
H56D H 0.9157 0.4975 0.6260 0.054 Uiso 0.357(3) 1 calc PR A 2
C57 C 0.9626(2) 0.56874(17) 0.73860(15) 0.0246(5) Uani 1 1 d . . .
H57A H 0.9927 0.6169 0.7190 0.030 Uiso 1 1 calc R A 1
H57B H 0.9417 0.5992 0.7830 0.030 Uiso 1 1 calc R A 1
C58 C 1.1401(2) 0.5939(2) 0.83007(16) 0.0337(6) Uani 1 1 d . . .
H58A H 1.1739 0.6458 0.8163 0.051 Uiso 1 1 calc R A .
H58B H 1.1928 0.5619 0.8431 0.051 Uiso 1 1 calc R . .
H58C H 1.1210 0.6191 0.8762 0.051 Uiso 1 1 calc R . .
C59A C 0.9490(3) 0.8526(3) 0.07479(18) 0.0295(11) Uani 0.607(5) 1 d PG B 1
C60A C 0.9901(4) 0.7791(3) 0.0598(2) 0.0408(17) Uani 0.607(5) 1 d PG B 1
H60A H 1.0126 0.7548 0.0996 0.049 Uiso 0.607(5) 1 calc PR B 1
C61A C 0.9984(4) 0.7411(3) -0.0135(2) 0.038(2) Uani 0.607(5) 1 d PG B 1
H61A H 1.0265 0.6908 -0.0238 0.046 Uiso 0.607(5) 1 calc PR B 1
C62A C 0.9655(3) 0.7765(3) -0.07179(19) 0.0404(13) Uani 0.607(5) 1 d PG B 1
H62A H 0.9712 0.7505 -0.1219 0.049 Uiso 0.607(5) 1 calc PR B 1
C63A C 0.9243(4) 0.8500(3) -0.0568(2) 0.0456(14) Uani 0.607(5) 1 d PG B 1
H63A H 0.9019 0.8743 -0.0966 0.055 Uiso 0.607(5) 1 calc PR B 1
C64A C 0.9161(4) 0.8880(3) 0.0165(2) 0.0458(19) Uani 0.607(5) 1 d PG B 1
H64A H 0.8880 0.9383 0.0268 0.055 Uiso 0.607(5) 1 calc PR B 1
C65A C 0.9420(6) 0.8949(5) 0.1548(4) 0.0459(17) Uani 0.607(5) 1 d P B 1
H65A H 0.8927 0.8461 0.1640 0.069 Uiso 0.607(5) 1 calc PR B 1
H65B H 0.9124 0.9462 0.1557 0.069 Uiso 0.607(5) 1 calc PR B 1
H65C H 1.0164 0.9201 0.1969 0.069 Uiso 0.607(5) 1 calc PR B 1
C59B C 0.9858(5) 0.8041(4) 0.0236(4) 0.049(2) Uani 0.393(5) 1 d PG B 2
C60B C 1.0047(7) 0.8096(5) 0.1011(5) 0.072(4) Uani 0.393(5) 1 d PG B 2
H60B H 1.0330 0.7665 0.1186 0.087 Uiso 0.393(5) 1 calc PR B 2
C61B C 0.9821(8) 0.8782(6) 0.1529(4) 0.079(5) Uani 0.393(5) 1 d PG B 2
H61B H 0.9951 0.8820 0.2059 0.094 Uiso 0.393(5) 1 calc PR B 2
C62B C 0.9407(6) 0.9413(5) 0.1273(5) 0.068(3) Uani 0.393(5) 1 d PG B 2
H62B H 0.9253 0.9882 0.1627 0.081 Uiso 0.393(5) 1 calc PR B 2
C63B C 0.9217(6) 0.9358(5) 0.0498(6) 0.077(4) Uani 0.393(5) 1 d PG B 2
H63B H 0.8934 0.9789 0.0323 0.093 Uiso 0.393(5) 1 calc PR B 2
C64B C 0.9443(6) 0.8672(6) -0.0021(4) 0.077(5) Uani 0.393(5) 1 d PG B 2
H64B H 0.9314 0.8634 -0.0550 0.092 Uiso 0.393(5) 1 calc PR B 2
C65B C 1.0073(15) 0.7295(11) -0.0349(10) 0.074(4) Uani 0.393(5) 1 d P B 2
H65D H 1.0713 0.7162 -0.0064 0.110 Uiso 0.393(5) 1 calc PR B 2
H65E H 1.0229 0.7523 -0.0749 0.110 Uiso 0.393(5) 1 calc PR B 2
H65F H 0.9415 0.6715 -0.0615 0.110 Uiso 0.393(5) 1 calc PR B 2
C66A C 0.8398(3) 0.3255(2) 0.80885(18) 0.0331(11) Uani 0.662(4) 1 d PG C 1
C67A C 0.9049(2) 0.4144(2) 0.8680(2) 0.0372(16) Uani 0.662(4) 1 d PG C 1
H67A H 0.9722 0.4492 0.8664 0.045 Uiso 0.662(4) 1 calc PR C 1
C68A C 0.8717(3) 0.4525(2) 0.92959(19) 0.0503(14) Uani 0.662(4) 1 d PG C 1
H68A H 0.9162 0.5133 0.9700 0.060 Uiso 0.662(4) 1 calc PR C 1
C69A C 0.7733(3) 0.4016(3) 0.93200(19) 0.0497(16) Uani 0.662(4) 1 d PG C 1
H69A H 0.7505 0.4276 0.9741 0.060 Uiso 0.662(4) 1 calc PR C 1
C70A C 0.7081(3) 0.3126(2) 0.8728(2) 0.0471(14) Uani 0.662(4) 1 d PG C 1
H70A H 0.6409 0.2778 0.8745 0.056 Uiso 0.662(4) 1 calc PR C 1
C71A C 0.7414(2) 0.27455(18) 0.81125(18) 0.0384(13) Uani 0.662(4) 1 d PG C 1
H71A H 0.6969 0.2137 0.7708 0.046 Uiso 0.662(4) 1 calc PR C 1
C72A C 0.8781(4) 0.2827(4) 0.7441(3) 0.0393(12) Uani 0.662(4) 1 d P C 1
H72A H 0.9400 0.3314 0.7449 0.059 Uiso 0.662(4) 1 calc PR C 1
H72B H 0.8164 0.2571 0.6922 0.059 Uiso 0.662(4) 1 calc PR C 1
H72C H 0.9028 0.2318 0.7531 0.059 Uiso 0.662(4) 1 calc PR C 1
C66B C 0.8268(5) 0.3812(4) 0.8786(3) 0.032(2) Uani 0.338(4) 1 d PG C 2
C67B C 0.7613(4) 0.2864(4) 0.8497(3) 0.029(2) Uani 0.338(4) 1 d PG C 2
H67B H 0.7072 0.2672 0.8707 0.034 Uiso 0.338(4) 1 calc PR C 2
C68B C 0.7750(5) 0.2196(3) 0.7902(3) 0.045(3) Uani 0.338(4) 1 d PG C 2
H68B H 0.7302 0.1549 0.7704 0.054 Uiso 0.338(4) 1 calc PR C 2
C69B C 0.8541(6) 0.2477(4) 0.7594(3) 0.042(3) Uani 0.338(4) 1 d PG C 2
H69B H 0.8635 0.2021 0.7187 0.050 Uiso 0.338(4) 1 calc PR C 2
C70B C 0.9196(5) 0.3425(4) 0.7883(4) 0.0269(19) Uani 0.338(4) 1 d PG C 2
H70B H 0.9737 0.3616 0.7673 0.032 Uiso 0.338(4) 1 calc PR C 2
C71B C 0.9059(5) 0.4092(3) 0.8479(4) 0.031(3) Uani 0.338(4) 1 d PG C 2
H71B H 0.9507 0.4740 0.8676 0.037 Uiso 0.338(4) 1 calc PR C 2
C72B C 0.8115(11) 0.4523(9) 0.9443(9) 0.060(4) Uani 0.338(4) 1 d P C 2
H72D H 0.7379 0.4569 0.9239 0.090 Uiso 0.338(4) 1 calc PR C 2
H72E H 0.8690 0.5142 0.9626 0.090 Uiso 0.338(4) 1 calc PR C 2
H72F H 0.8178 0.4318 0.9890 0.090 Uiso 0.338(4) 1 calc PR C 2
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
O5 Ba1 O13B 93.68(10) . .
O5 Ba1 O6 73.45(5) . .
O13B Ba1 O6 154.08(10) . .
O5 Ba1 O8 90.21(5) . .
O13B Ba1 O8 66.81(10) . .
O6 Ba1 O8 133.80(5) . .
O5 Ba1 O2 71.51(5) . .
O13B Ba1 O2 73.81(10) . .
O6 Ba1 O2 80.71(5) . .
O8 Ba1 O2 135.22(5) . .
O5 Ba1 O3A 72.05(7) . .
O13B Ba1 O3A 22.90(10) . .
O6 Ba1 O3A 134.24(6) . .
O8 Ba1 O3A 75.24(7) . .
O2 Ba1 O3A 60.40(7) . .
O5 Ba1 O9 136.53(5) . .
O13B Ba1 O9 70.95(11) . .
O6 Ba1 O9 133.53(5) . .
O8 Ba1 O9 46.32(5) . .
O2 Ba1 O9 135.34(5) . .
O3A Ba1 O9 92.21(7) . .
O5 Ba1 O10 132.79(5) . .
O13B Ba1 O10 132.46(9) . .
O6 Ba1 O10 60.34(4) . .
O8 Ba1 O10 114.26(6) . .
O2 Ba1 O10 107.73(5) . .
O3A Ba1 O10 150.53(6) . .
O9 Ba1 O10 78.31(5) . .
O5 Ba1 O12 129.73(5) . .
O13B Ba1 O12 63.18(9) . .
O6 Ba1 O12 107.60(4) . .
O8 Ba1 O12 115.65(4) . .
O2 Ba1 O12 59.64(5) . .
O3A Ba1 O12 74.18(7) . .
O9 Ba1 O12 80.17(5) . .
O10 Ba1 O12 76.72(5) . .
O5 Ba1 O11B 101.63(10) . .
O13B Ba1 O11B 128.76(13) . .
O6 Ba1 O11B 76.62(9) . .
O8 Ba1 O11B 64.57(9) . .
O2 Ba1 O11B 157.34(9) . .
O3A Ba1 O11B 139.41(10) . .
O9 Ba1 O11B 64.38(10) . .
O10 Ba1 O11B 60.42(9) . .
O12 Ba1 O11B 128.03(9) . .
O5 Ba1 O7A 75.10(7) . .
O13B Ba1 O7A 138.04(10) . .
O6 Ba1 O7A 61.33(6) . .
O8 Ba1 O7A 72.84(6) . .
O2 Ba1 O7A 135.08(6) . .
O3A Ba1 O7A 133.46(7) . .
O9 Ba1 O7A 89.54(7) . .
O10 Ba1 O7A 74.89(6) . .
O12 Ba1 O7A 151.22(6) . .
O11B Ba1 O7A 27.72(9) . .
O5 Ba1 O1 106.62(4) . .
O13B Ba1 O1 111.25(9) . .
O6 Ba1 O1 54.31(3) . .
O8 Ba1 O1 163.17(3) . .
O2 Ba1 O1 54.14(3) . .
O3A Ba1 O1 109.69(6) . .
O9 Ba1 O1 116.85(4) . .
O10 Ba1 O1 53.64(4) . .
O12 Ba1 O1 53.32(3) . .
O11B Ba1 O1 110.46(9) . .
O7A Ba1 O1 110.71(5) . .
O4 Ba2 O13A 89.91(7) . 2_666
O4 Ba2 O11A 90.47(7) . .
O13A Ba2 O11A 130.51(8) 2_666 .
O4 Ba2 O2 82.34(5) . .
O13A Ba2 O2 156.02(6) 2_666 .
O11A Ba2 O2 72.48(6) . .
O4 Ba2 O14 126.40(5) . .
O13A Ba2 O14 70.04(7) 2_666 .
O11A Ba2 O14 70.34(8) . .
O2 Ba2 O14 132.16(5) . .
O4 Ba2 O10 137.47(5) . 2_666
O13A Ba2 O10 132.47(6) 2_666 2_666
O11A Ba2 O10 61.09(6) . 2_666
O2 Ba2 O10 60.14(4) . 2_666
O14 Ba2 O10 75.85(5) . 2_666
O4 Ba2 O6 82.09(6) . .
O13A Ba2 O6 75.72(7) 2_666 .
O11A Ba2 O6 152.95(6) . .
O2 Ba2 O6 80.74(5) . .
O14 Ba2 O6 134.12(6) . .
O10 Ba2 O6 108.51(5) 2_666 .
O4 Ba2 O12 136.99(6) . 2_666
O13A Ba2 O12 63.16(6) 2_666 2_666
O11A Ba2 O12 132.53(7) . 2_666
O2 Ba2 O12 108.40(5) . 2_666
O14 Ba2 O12 77.46(6) . 2_666
O10 Ba2 O12 78.05(5) 2_666 2_666
O6 Ba2 O12 59.97(5) . 2_666
O4 Ba2 O3B 70.19(11) . .
O13A Ba2 O3B 135.49(10) 2_666 .
O11A Ba2 O3B 22.05(10) . .
O2 Ba2 O3B 62.46(9) . .
O14 Ba2 O3B 89.93(11) . .
O10 Ba2 O3B 74.74(10) 2_666 .
O6 Ba2 O3B 135.84(10) . .
O12 Ba2 O3B 152.09(10) 2_666 .
O4 Ba2 O7B 69.49(11) . .
O13A Ba2 O7B 24.59(10) 2_666 .
O11A Ba2 O7B 139.95(10) . .
O2 Ba2 O7B 134.19(10) . .
O14 Ba2 O7B 93.55(10) . .
O10 Ba2 O7B 151.95(10) 2_666 .
O6 Ba2 O7B 60.69(10) . .
O12 Ba2 O7B 74.28(10) 2_666 .
O3B Ba2 O7B 131.97(13) . .
O4 Ba2 O15 70.64(5) . .
O13A Ba2 O15 64.01(7) 2_666 .
O11A Ba2 O15 69.61(6) . .
O2 Ba2 O15 132.56(5) . .
O14 Ba2 O15 55.80(5) . .
O10 Ba2 O15 119.72(5) 2_666 .
O6 Ba2 O15 130.42(5) . .
O12 Ba2 O15 118.07(5) 2_666 .
O3B Ba2 O15 71.80(9) . .
O7B Ba2 O15 71.06(10) . .
O4 Ba2 O1 120.01(4) . .
O13A Ba2 O1 112.46(6) 2_666 .
O11A Ba2 O1 109.84(5) . .
O2 Ba2 O1 54.56(3) . .
O14 Ba2 O1 113.59(4) . .
O10 Ba2 O1 54.20(4) 2_666 .
O6 Ba2 O1 54.33(3) . .
O12 Ba2 O1 53.86(3) 2_666 .
O3B Ba2 O1 111.97(9) . .
O7B Ba2 O1 110.21(10) . .
O15 Ba2 O1 169.26(3) . .
O16 Ti1 O1 179.55(5) . .
O16 Ti1 O2 93.50(7) . .
O1 Ti1 O2 86.87(5) . .
O16 Ti1 O6 93.50(7) . 2_666
O1 Ti1 O6 86.14(5) . 2_666
O2 Ti1 O6 172.99(6) . 2_666
O16 Ti1 O10 94.04(7) . 2_666
O1 Ti1 O10 85.70(5) . 2_666
O2 Ti1 O10 89.78(6) . 2_666
O6 Ti1 O10 90.24(6) 2_666 2_666
O16 Ti1 O12 95.55(7) . .
O1 Ti1 O12 84.71(5) . .
O2 Ti1 O12 89.90(7) . .
O6 Ti1 O12 88.91(7) 2_666 .
O10 Ti1 O12 170.41(6) 2_666 .
O16 Ti1 Ba2 121.99(5) . .
O1 Ti1 Ba2 58.08(2) . .
O2 Ti1 Ba2 50.62(4) . .
O6 Ti1 Ba2 125.11(4) 2_666 .
O10 Ti1 Ba2 50.83(4) 2_666 .
O12 Ti1 Ba2 122.99(5) . .
O16 Ti1 Ba1 121.46(5) . 2_666
O1 Ti1 Ba1 58.091(19) . 2_666
O2 Ti1 Ba1 125.90(4) . 2_666
O6 Ti1 Ba1 49.85(4) 2_666 2_666
O10 Ti1 Ba1 51.53(5) 2_666 2_666
O12 Ti1 Ba1 122.05(5) . 2_666
Ba2 Ti1 Ba1 75.375(18) . 2_666
O16 Ti1 Ba2 122.78(5) . 2_666
O1 Ti1 Ba2 57.14(3) . 2_666
O2 Ti1 Ba2 124.73(5) . 2_666
O6 Ti1 Ba2 50.14(5) 2_666 2_666
O10 Ti1 Ba2 123.03(5) 2_666 2_666
O12 Ti1 Ba2 50.42(5) . 2_666
Ba2 Ti1 Ba2 115.22(2) . 2_666
Ba1 Ti1 Ba2 71.73(2) 2_666 2_666
O16 Ti1 Ba1 123.01(6) . .
O1 Ti1 Ba1 57.43(3) . .
O2 Ti1 Ba1 50.19(5) . .
O6 Ti1 Ba1 124.65(5) 2_666 .
O10 Ti1 Ba1 122.53(5) 2_666 .
O12 Ti1 Ba1 51.33(4) . .
Ba2 Ti1 Ba1 71.86(2) . .
Ba1 Ti1 Ba1 115.53(3) 2_666 .
Ba2 Ti1 Ba1 74.60(3) 2_666 .
Ti1 O1 Ti1 180.0 2_666 .
Ti1 O1 Ba2 89.34(3) 2_666 2_666
Ti1 O1 Ba2 90.66(3) . 2_666
Ti1 O1 Ba2 90.66(3) 2_666 .
Ti1 O1 Ba2 89.34(3) . .
Ba2 O1 Ba2 180.000(5) 2_666 .
Ti1 O1 Ba1 89.54(3) 2_666 .
Ti1 O1 Ba1 90.46(3) . .
Ba2 O1 Ba1 92.14(2) 2_666 .
Ba2 O1 Ba1 87.86(2) . .
Ti1 O1 Ba1 90.46(3) 2_666 2_666
Ti1 O1 Ba1 89.54(3) . 2_666
Ba2 O1 Ba1 87.86(2) 2_666 2_666
Ba2 O1 Ba1 92.14(2) . 2_666
Ba1 O1 Ba1 180.0 . 2_666
C1 O2 Ti1 130.68(13) . .
C1 O2 Ba2 113.99(12) . .
Ti1 O2 Ba2 96.27(6) . .
C1 O2 Ba1 114.59(12) . .
Ti1 O2 Ba1 97.25(6) . .
Ba2 O2 Ba1 98.26(5) . .
C2A O3A C3A 111.8(8) . .
C2A O3A Ba1 118.94(19) . .
C3A O3A Ba1 126.4(8) . .
O3A C2A C1 110.2(3) . .
O3A C2A H2A 109.6 . .
C1 C2A H2A 109.6 . .
O3A C2A H2B 109.6 . .
C1 C2A H2B 109.6 . .
H2A C2A H2B 108.1 . .
C2B O3B C3B 112.0(10) . .
C2B O3B Ba2 118.2(3) . .
C3B O3B Ba2 126.3(10) . .
O3B C2B C1 111.7(4) . .
O3B C2B H2C 109.3 . .
C1 C2B H2C 109.3 . .
O3B C2B H2D 109.3 . .
C1 C2B H2D 109.3 . .
H2C C2B H2D 107.9 . .
O3B C3B H3D 109.5 . .
O3B C3B H3E 109.5 . .
H3D C3B H3E 109.5 . .
O3B C3B H3F 109.5 . .
H3D C3B H3F 109.5 . .
H3E C3B H3F 109.5 . .
C4 O4 Ba2 126.13(15) . .
C4 O5 Ba1 153.22(16) . .
C24 O6 Ti1 130.28(13) . 2_666
C24 O6 Ba1 113.70(12) . .
Ti1 O6 Ba1 96.96(5) 2_666 .
C24 O6 Ba2 114.72(12) . .
Ti1 O6 Ba2 96.84(6) 2_666 .
Ba1 O6 Ba2 98.81(5) . .
C26A O7A C25A 110.7(6) . .
C26A O7A Ba1 129.0(6) . .
C25A O7A Ba1 115.44(18) . .
O7A C25A C24 110.6(2) . .
O7A C25A H25A 109.5 . .
C24 C25A H25A 109.5 . .
O7A C25A H25B 109.5 . .
C24 C25A H25B 109.5 . .
H25A C25A H25B 108.1 . .
C25B O7B C26B 110.1(11) . .
C25B O7B Ba2 117.0(3) . .
C26B O7B Ba2 128.7(12) . .
O7B C25B C24 110.0(4) . .
O7B C25B H25C 109.7 . .
C24 C25B H25C 109.7 . .
O7B C25B H25D 109.7 . .
C24 C25B H25D 109.7 . .
H25C C25B H25D 108.2 . .
O7B C26B H26D 109.5 . .
O7B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
O7B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C27 O8 Ba1 95.86(13) . .
C27 O9 Ba1 94.03(13) . .
C47 O10 Ti1 131.30(13) . 2_666
C47 O10 Ba2 112.92(12) . 2_666
Ti1 O10 Ba2 95.61(6) 2_666 2_666
C47 O10 Ba1 114.51(12) . .
Ti1 O10 Ba1 95.09(6) 2_666 .
Ba2 O10 Ba1 102.75(5) 2_666 .
C49A O11A C48A 112.6(5) . .
C49A O11A Ba2 123.5(4) . .
C48A O11A Ba2 120.38(19) . .
O11A C48A C47 111.5(3) . 2_666
O11A C48A H48A 109.3 . .
C47 C48A H48A 109.3 2_666 .
O11A C48A H48B 109.3 . .
C47 C48A H48B 109.3 2_666 .
H48A C48A H48B 108.0 . .
C49B O11B C48B 113.8(12) . .
C49B O11B Ba1 122.0(12) . .
C48B O11B Ba1 118.9(3) . .
O11B C48B C47 108.1(4) . .
O11B C48B H48C 110.1 . .
C47 C48B H48C 110.1 . .
O11B C48B H48D 110.1 . .
C47 C48B H48D 110.1 . .
H48C C48B H48D 108.4 . .
O11B C49B H49D 109.5 . .
O11B C49B H49E 109.5 . .
H49D C49B H49E 109.5 . .
O11B C49B H49F 109.5 . .
H49D C49B H49F 109.5 . .
H49E C49B H49F 109.5 . .
C50 O12 Ti1 132.63(14) . .
C50 O12 Ba2 113.20(14) . 2_666
Ti1 O12 Ba2 96.02(6) . 2_666
C50 O12 Ba1 112.86(13) . .
Ti1 O12 Ba1 95.16(5) . .
Ba2 O12 Ba1 102.05(5) 2_666 .
C52A O13A C51A 112.2(6) . .
C52A O13A Ba2 125.2(6) . 2_666
C51A O13A Ba2 118.71(17) . 2_666
O13A C51A C50 113.3(2) . .
O13A C51A H51A 108.9 . .
C50 C51A H51A 108.9 . .
O13A C51A H51B 108.9 . .
C50 C51A H51B 108.9 . .
H51A C51A H51B 107.7 . .
C51B O13B C52B 114.0(11) . .
C51B O13B Ba1 119.7(3) . .
C52B O13B Ba1 120.9(11) . .
O13B C51B C50 109.7(4) . .
O13B C51B H51C 109.7 . .
C50 C51B H51C 109.7 . .
O13B C51B H51D 109.7 . .
C50 C51B H51D 109.7 . .
H51C C51B H51D 108.2 . .
O13B C52B H52D 109.5 . .
O13B C52B H52E 109.5 . .
H52D C52B H52E 109.5 . .
O13B C52B H52F 109.5 . .
H52D C52B H52F 109.5 . .
H52E C52B H52F 109.5 . .
C53 O14 Ba2 122.65(13) . .
C53 O14 H14' 109.5 . .
Ba2 O14 H14' 123.9 . .
C54 O15 C55 112.48(19) . .
C54 O15 Ba2 117.07(13) . .
C55 O15 Ba2 126.06(14) . .
C56A O16 Ti1 157.4(3) . .
C56B O16 Ti1 164.4(7) . .
C57 O17 C58 113.71(19) . .
O2 C1 C2A 110.4(2) . .
O2 C1 C2B 115.9(3) . .
C2A C1 C2B 125.0(3) . .
O2 C1 H1A 109.6 . .
C2A C1 H1A 109.6 . .
O2 C1 H1B 109.6 . .
C2A C1 H1B 109.6 . .
C2B C1 H1B 81.4 . .
H1A C1 H1B 108.1 . .
O2 C1 H1C 108.3 . .
C2A C1 H1C 82.5 . .
C2B C1 H1C 108.3 . .
H1A C1 H1C 132.4 . .
O2 C1 H1D 108.3 . .
C2B C1 H1D 108.3 . .
H1A C1 H1D 86.9 . .
H1B C1 H1D 131.0 . .
H1C C1 H1D 107.4 . .
O5 C4 O4 126.0(2) . .
O5 C4 C5 117.6(2) . .
O4 C4 C5 116.3(2) . .
C18 C5 C6 113.43(18) . .
C18 C5 C12 112.82(18) . .
C6 C5 C12 105.37(17) . .
C18 C5 C4 100.24(17) . .
C6 C5 C4 111.55(17) . .
C12 C5 C4 113.69(18) . .
C11 C6 C7 117.6(2) . .
C11 C6 C5 120.9(2) . .
C7 C6 C5 121.2(2) . .
C8 C7 C6 121.1(2) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C9 C8 C7 120.2(2) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 119.6(2) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 120.1(2) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C6 C11 C10 121.3(2) . .
C6 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C17 C12 C13 117.5(2) . .
C17 C12 C5 120.4(2) . .
C13 C12 C5 121.8(2) . .
C14 C13 C12 120.9(2) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C15 C14 C13 120.8(2) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C16 C15 C14 119.3(2) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 120.1(2) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C12 C17 C16 121.4(2) . .
C12 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C23 C18 C19 117.4(2) . .
C23 C18 C5 120.5(2) . .
C19 C18 C5 121.4(2) . .
C20 C19 C18 121.6(2) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C21 C20 C19 120.3(2) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 118.8(2) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C23 C22 C21 121.1(2) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C18 120.7(2) . .
C22 C23 H23 119.7 . .
C18 C23 H23 119.7 . .
O6 C24 C25A 113.95(19) . .
O6 C24 C25B 112.3(3) . .
C25A C24 C25B 121.3(3) . .
O6 C24 H24A 108.8 . .
C25A C24 H24A 108.8 . .
C25B C24 H24A 88.0 . .
O6 C24 H24B 108.8 . .
C25A C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
O6 C24 H24C 109.1 . .
C25B C24 H24C 109.1 . .
H24A C24 H24C 127.6 . .
H24B C24 H24C 92.8 . .
O6 C24 H24D 109.1 . .
C25A C24 H24D 87.6 . .
C25B C24 H24D 109.1 . .
H24B C24 H24D 127.1 . .
H24C C24 H24D 107.9 . .
O8 C27 O9 123.2(2) . .
O8 C27 C28 118.36(19) . .
O9 C27 C28 118.32(18) . .
O8 C27 Ba1 61.13(12) . .
O9 C27 Ba1 62.55(12) . .
C28 C27 Ba1 176.03(14) . .
C29 C28 C41 110.44(16) . .
C29 C28 C35 110.06(17) . .
C41 C28 C35 109.55(17) . .
C29 C28 C27 109.99(17) . .
C41 C28 C27 105.13(17) . .
C35 C28 C27 111.57(16) . .
C34 C29 C30 117.8(2) . .
C34 C29 C28 122.30(19) . .
C30 C29 C28 119.72(19) . .
C31 C30 C29 120.8(2) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 120.5(2) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C33 C32 C31 119.4(2) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C32 C33 C34 120.3(2) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C33 C34 C29 121.2(2) . .
C33 C34 H34 119.4 . .
C29 C34 H34 119.4 . .
C40 C35 C36 117.3(2) . .
C40 C35 C28 121.28(19) . .
C36 C35 C28 121.3(2) . .
C37 C36 C35 120.6(2) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C38 C37 C36 121.1(2) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C39 C38 C37 119.0(2) . .
C39 C38 H38 120.5 . .
C37 C38 H38 120.5 . .
C38 C39 C40 120.2(2) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C39 C40 C35 121.7(2) . .
C39 C40 H40 119.1 . .
C35 C40 H40 119.1 . .
C46 C41 C42 118.3(2) . .
C46 C41 C28 121.27(19) . .
C42 C41 C28 120.3(2) . .
C43 C42 C41 120.6(2) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C44 C43 C42 120.7(2) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C43 C44 C45 119.5(2) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
C44 C45 C46 120.0(2) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C41 C46 C45 120.9(2) . .
C41 C46 H46 119.5 . .
C45 C46 H46 119.5 . .
O10 C47 C48A 113.2(2) . 2_666
O10 C47 C48B 113.1(3) . .
C48A C47 C48B 121.2(3) 2_666 .
O10 C47 H47A 108.9 . .
C48A C47 H47A 108.9 2_666 .
C48B C47 H47A 87.9 . .
O10 C47 H47B 108.9 . .
C48A C47 H47B 108.9 2_666 .
H47A C47 H47B 107.8 . .
O10 C47 H47C 109.0 . .
C48B C47 H47C 109.0 . .
H47A C47 H47C 127.3 . .
H47B C47 H47C 92.9 . .
O10 C47 H47D 109.0 . .
C48A C47 H47D 87.9 2_666 .
C48B C47 H47D 109.0 . .
H47B C47 H47D 127.3 . .
H47C C47 H47D 107.8 . .
O12 C50 C51A 111.0(2) . .
O12 C50 C51B 108.7(2) . .
C51A C50 C51B 128.1(3) . .
O12 C50 H50A 109.4 . .
C51A C50 H50A 109.4 . .
O12 C50 H50B 109.4 . .
C51A C50 H50B 109.4 . .
C51B C50 H50B 86.7 . .
H50A C50 H50B 108.0 . .
O12 C50 H50C 109.9 . .
C51A C50 H50C 86.2 . .
C51B C50 H50C 109.9 . .
H50A C50 H50C 128.1 . .
O12 C50 H50D 109.9 . .
C51B C50 H50D 109.9 . .
H50A C50 H50D 88.2 . .
H50B C50 H50D 128.7 . .
H50C C50 H50D 108.3 . .
O14 C53 C54 109.8(2) . .
O14 C53 H53A 109.7 . .
C54 C53 H53A 109.7 . .
O14 C53 H53B 109.7 . .
C54 C53 H53B 109.7 . .
H53A C53 H53B 108.2 . .
O15 C54 C53 109.6(2) . .
O15 C54 H54A 109.7 . .
C53 C54 H54A 109.7 . .
O15 C54 H54B 109.7 . .
C53 C54 H54B 109.7 . .
H54A C54 H54B 108.2 . .
O15 C55 H55A 109.5 . .
O15 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O15 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O16 C56A C57 112.2(4) . .
O16 C56A H56A 109.2 . .
C57 C56A H56A 109.2 . .
O16 C56A H56B 109.2 . .
C57 C56A H56B 109.2 . .
H56A C56A H56B 107.9 . .
C57 C56B O16 120.6(12) . .
C57 C56B H56C 107.2 . .
O16 C56B H56C 107.2 . .
C57 C56B H56D 107.2 . .
O16 C56B H56D 107.2 . .
H56C C56B H56D 106.8 . .
C56B C57 O17 108.5(7) . .
O17 C57 C56A 106.0(2) . .
C56B C57 H57A 97.4 . .
O17 C57 H57A 110.5 . .
C56A C57 H57A 110.5 . .
C56B C57 H57B 120.2 . .
O17 C57 H57B 110.5 . .
C56A C57 H57B 110.5 . .
H57A C57 H57B 108.7 . .
O17 C58 H58A 109.5 . .
O17 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O17 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60A C59A C64A 120.0 . .
C60A C59A C65A 119.9(3) . .
C64A C59A C65A 120.1(3) . .
C61A C60A C59A 120.0 . .
C61A C60A H60A 120.0 . .
C59A C60A H60A 120.0 . .
C62A C61A C60A 120.0 . .
C62A C61A H61A 120.0 . .
C60A C61A H61A 120.0 . .
C61A C62A C63A 120.0 . .
C61A C62A H62A 120.0 . .
C63A C62A H62A 120.0 . .
C64A C63A C62A 120.0 . .
C64A C63A H63A 120.0 . .
C62A C63A H63A 120.0 . .
C63A C64A C59A 120.0 . .
C63A C64A H64A 120.0 . .
C59A C64A H64A 120.0 . .
C60B C59B C64B 120.0 . .
C60B C59B C65B 121.6(7) . .
C64B C59B C65B 118.4(7) . .
C59B C60B C61B 120.0 . .
C59B C60B H60B 120.0 . .
C61B C60B H60B 120.0 . .
C62B C61B C60B 120.0 . .
C62B C61B H61B 120.0 . .
C60B C61B H61B 120.0 . .
C61B C62B C63B 120.0 . .
C61B C62B H62B 120.0 . .
C63B C62B H62B 120.0 . .
C64B C63B C62B 120.0 . .
C64B C63B H63B 120.0 . .
C62B C63B H63B 120.0 . .
C63B C64B C59B 120.0 . .
C63B C64B H64B 120.0 . .
C59B C64B H64B 120.0 . .
C59B C65B H65D 109.5 . .
C59B C65B H65E 109.5 . .
H65D C65B H65E 109.5 . .
C59B C65B H65F 109.5 . .
H65D C65B H65F 109.5 . .
H65E C65B H65F 109.5 . .
C67A C66A C71A 120.0 . .
C67A C66A C72A 120.0(3) . .
C71A C66A C72A 120.0(3) . .
C66A C67A C68A 120.0 . .
C66A C67A H67A 120.0 . .
C68A C67A H67A 120.0 . .
C69A C68A C67A 120.0 . .
C69A C68A H68A 120.0 . .
C67A C68A H68A 120.0 . .
C70A C69A C68A 120.0 . .
C70A C69A H69A 120.0 . .
C68A C69A H69A 120.0 . .
C69A C70A C71A 120.0 . .
C69A C70A H70A 120.0 . .
C71A C70A H70A 120.0 . .
C70A C71A C66A 120.0 . .
C70A C71A H71A 120.0 . .
C66A C71A H71A 120.0 . .
C67B C66B C71B 120.0 . .
C67B C66B C72B 119.0(6) . .
C71B C66B C72B 121.0(6) . .
C68B C67B C66B 120.0 . .
C68B C67B H67B 120.0 . .
C66B C67B H67B 120.0 . .
C67B C68B C69B 120.0 . .
C67B C68B H68B 120.0 . .
C69B C68B H68B 120.0 . .
C68B C69B C70B 120.0 . .
C68B C69B H69B 120.0 . .
C70B C69B H69B 120.0 . .
C71B C70B C69B 120.0 . .
C71B C70B H70B 120.0 . .
C69B C70B H70B 120.0 . .
C70B C71B C66B 120.0 . .
C70B C71B H71B 120.0 . .
C66B C71B H71B 120.0 . .
C66B C72B H72D 109.5 . .
C66B C72B H72E 109.5 . .
H72D C72B H72E 109.5 . .
C66B C72B H72F 109.5 . .
H72D C72B H72F 109.5 . .
H72E C72B H72F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O5 2.6454(16) .
Ba1 O13B 2.777(4) .
Ba1 O6 2.7768(15) .
Ba1 O8 2.7875(17) .
Ba1 O2 2.813(2) .
Ba1 O3A 2.814(3) .
Ba1 O9 2.8171(18) .
Ba1 O10 2.8345(16) .
Ba1 O12 2.8474(15) .
Ba1 O11B 2.884(5) .
Ba1 O7A 2.896(2) .
Ba1 O1 3.0611(7) .
Ba2 O4 2.6832(18) .
Ba2 O13A 2.732(2) 2_666
Ba2 O11A 2.749(3) .
Ba2 O2 2.7877(15) .
Ba2 O14 2.7881(18) .
Ba2 O10 2.7927(15) 2_666
Ba2 O6 2.800(2) .
Ba2 O12 2.8075(17) 2_666
Ba2 O3B 2.876(5) .
Ba2 O7B 2.889(4) .
Ba2 O15 3.0295(18) .
Ba2 O1 3.0431(8) .
Ti1 O16 1.8483(16) .
Ti1 O1 1.9305(8) .
Ti1 O2 1.9704(15) .
Ti1 O6 1.9883(15) 2_666
Ti1 O10 1.9918(15) 2_666
Ti1 O12 2.0134(16) .
O1 Ti1 1.9305(8) 2_666
O1 Ba2 3.0431(8) 2_666
O1 Ba1 3.0612(7) 2_666
O2 C1 1.415(3) .
O3A C2A 1.422(4) .
O3A C3A 1.423(17) .
C2A C1 1.552(4) .
C2A H2A 0.9900 .
C2A H2B 0.9900 .
C3A H3A 0.9800 .
C3A H3B 0.9800 .
C3A H3C 0.9800 .
O3B C2B 1.416(7) .
O3B C3B 1.426(19) .
C2B C1 1.610(6) .
C2B H2C 0.9900 .
C2B H2D 0.9900 .
C3B H3D 0.9800 .
C3B H3E 0.9800 .
C3B H3F 0.9800 .
O4 C4 1.245(3) .
O5 C4 1.235(3) .
O6 C24 1.412(2) .
O6 Ti1 1.9883(15) 2_666
O7A C26A 1.427(17) .
O7A C25A 1.436(4) .
C25A C24 1.529(4) .
C25A H25A 0.9900 .
C25A H25B 0.9900 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
O7B C25B 1.424(8) .
O7B C26B 1.44(3) .
C25B C24 1.561(6) .
C25B H25C 0.9900 .
C25B H25D 0.9900 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
O8 C27 1.245(3) .
O9 C27 1.261(3) .
O10 C47 1.412(3) .
O10 Ti1 1.9918(15) 2_666
O10 Ba2 2.7926(15) 2_666
O11A C49A 1.421(13) .
O11A C48A 1.427(4) .
C48A C47 1.514(4) 2_666
C48A H48A 0.9900 .
C48A H48B 0.9900 .
C49A H49A 0.9800 .
C49A H49B 0.9800 .
C49A H49C 0.9800 .
O11B C49B 1.41(3) .
O11B C48B 1.414(7) .
C48B C47 1.593(6) .
C48B H48C 0.9900 .
C48B H48D 0.9900 .
C49B H49D 0.9800 .
C49B H49E 0.9800 .
C49B H49F 0.9800 .
O12 C50 1.414(3) .
O12 Ba2 2.8075(17) 2_666
O13A C52A 1.400(14) .
O13A C51A 1.430(4) .
O13A Ba2 2.732(2) 2_666
C51A C50 1.604(4) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
O13B C51B 1.422(6) .
O13B C52B 1.44(3) .
C51B C50 1.731(6) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B H52D 0.9800 .
C52B H52E 0.9800 .
C52B H52F 0.9800 .
O14 C53 1.400(3) .
O14 H14' 0.8400 .
O15 C54 1.424(3) .
O15 C55 1.431(3) .
O16 C56A 1.393(5) .
O16 C56B 1.415(16) .
O17 C57 1.408(3) .
O17 C58 1.423(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 H1C 0.9900 .
C1 H1D 0.9900 .
C4 C5 1.571(3) .
C5 C18 1.536(3) .
C5 C6 1.537(3) .
C5 C12 1.541(3) .
C6 C11 1.388(3) .
C6 C7 1.392(3) .
C7 C8 1.391(3) .
C7 H7 0.9500 .
C8 C9 1.379(4) .
C8 H8 0.9500 .
C9 C10 1.375(4) .
C9 H9 0.9500 .
C10 C11 1.392(3) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C17 1.387(3) .
C12 C13 1.393(3) .
C13 C14 1.387(3) .
C13 H13 0.9500 .
C14 C15 1.377(4) .
C14 H14 0.9500 .
C15 C16 1.374(4) .
C15 H15 0.9500 .
C16 C17 1.396(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.392(3) .
C18 C19 1.396(3) .
C19 C20 1.381(3) .
C19 H19 0.9500 .
C20 C21 1.377(4) .
C20 H20 0.9500 .
C21 C22 1.385(4) .
C21 H21 0.9500 .
C22 C23 1.382(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 H24C 0.9900 .
C24 H24D 0.9900 .
C27 C28 1.575(3) .
C28 C29 1.534(3) .
C28 C41 1.542(3) .
C28 C35 1.547(3) .
C29 C34 1.390(3) .
C29 C30 1.398(3) .
C30 C31 1.381(3) .
C30 H30 0.9500 .
C31 C32 1.386(4) .
C31 H31 0.9500 .
C32 C33 1.375(3) .
C32 H32 0.9500 .
C33 C34 1.388(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C40 1.394(3) .
C35 C36 1.397(3) .
C36 C37 1.390(3) .
C36 H36 0.9500 .
C37 C38 1.384(4) .
C37 H37 0.9500 .
C38 C39 1.376(3) .
C38 H38 0.9500 .
C39 C40 1.392(3) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C46 1.389(3) .
C41 C42 1.397(3) .
C42 C43 1.385(3) .
C42 H42 0.9500 .
C43 C44 1.381(4) .
C43 H43 0.9500 .
C44 C45 1.384(4) .
C44 H44 0.9500 .
C45 C46 1.394(3) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48A 1.514(4) 2_666
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 H47C 0.9900 .
C47 H47D 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 H50C 0.9900 .
C50 H50D 0.9900 .
C53 C54 1.488(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56A C57 1.536(6) .
C56A H56A 0.9900 .
C56A H56B 0.9900 .
C56B C57 1.386(16) .
C56B H56C 0.9900 .
C56B H56D 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59A C60A 1.3900 .
C59A C64A 1.3900 .
C59A C65A 1.508(7) .
C60A C61A 1.3900 .
C60A H60A 0.9500 .
C61A C62A 1.3900 .
C61A H61A 0.9500 .
C62A C63A 1.3900 .
C62A H62A 0.9500 .
C63A C64A 1.3900 .
C63A H63A 0.9500 .
C64A H64A 0.9500 .
C65A H65A 0.9800 .
C65A H65B 0.9800 .
C65A H65C 0.9800 .
C59B C60B 1.3900 .
C59B C64B 1.3900 .
C59B C65B 1.509(16) .
C60B C61B 1.3900 .
C60B H60B 0.9500 .
C61B C62B 1.3900 .
C61B H61B 0.9500 .
C62B C63B 1.3900 .
C62B H62B 0.9500 .
C63B C64B 1.3900 .
C63B H63B 0.9500 .
C64B H64B 0.9500 .
C65B H65D 0.9800 .
C65B H65E 0.9800 .
C65B H65F 0.9800 .
C66A C67A 1.3900 .
C66A C71A 1.3900 .
C66A C72A 1.503(6) .
C67A C68A 1.3900 .
C67A H67A 0.9500 .
C68A C69A 1.3900 .
C68A H68A 0.9500 .
C69A C70A 1.3900 .
C69A H69A 0.9500 .
C70A C71A 1.3900 .
C70A H70A 0.9500 .
C71A H71A 0.9500 .
C72A H72A 0.9800 .
C72A H72B 0.9800 .
C72A H72C 0.9800 .
C66B C67B 1.3900 .
C66B C71B 1.3900 .
C66B C72B 1.513(13) .
C67B C68B 1.3900 .
C67B H67B 0.9500 .
C68B C69B 1.3900 .
C68B H68B 0.9500 .
C69B C70B 1.3900 .
C69B H69B 0.9500 .
C70B C71B 1.3900 .
C70B H70B 0.9500 .
C71B H71B 0.9500 .
C72B H72D 0.9800 .
C72B H72E 0.9800 .
C72B H72F 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
O4 Ba2 Ti1 O16 73.59(8) . .
O13A Ba2 Ti1 O16 -157.15(11) 2_666 .
O11A Ba2 Ti1 O16 -11.19(8) . .
O2 Ba2 Ti1 O16 65.18(8) . .
O14 Ba2 Ti1 O16 -75.23(8) . .
O10 Ba2 Ti1 O16 -66.30(8) 2_666 .
O6 Ba2 Ti1 O16 150.80(7) . .
O12 Ba2 Ti1 O16 -148.47(7) 2_666 .
O3B Ba2 Ti1 O16 11.19(12) . .
O7B Ba2 Ti1 O16 161.88(16) . .
O15 Ba2 Ti1 O16 -19.43(8) . .
O1 Ba2 Ti1 O16 -179.47(6) . .
O4 Ba2 Ti1 O1 -106.94(5) . .
O13A Ba2 Ti1 O1 22.32(9) 2_666 .
O11A Ba2 Ti1 O1 168.29(6) . .
O2 Ba2 Ti1 O1 -115.35(6) . .
O14 Ba2 Ti1 O1 104.25(6) . .
O10 Ba2 Ti1 O1 113.17(6) 2_666 .
O6 Ba2 Ti1 O1 -29.72(4) . .
O12 Ba2 Ti1 O1 31.01(3) 2_666 .
O3B Ba2 Ti1 O1 -169.34(10) . .
O7B Ba2 Ti1 O1 -18.65(16) . .
O15 Ba2 Ti1 O1 160.04(6) . .
O4 Ba2 Ti1 O2 8.41(8) . .
O13A Ba2 Ti1 O2 137.67(11) 2_666 .
O11A Ba2 Ti1 O2 -76.37(9) . .
O14 Ba2 Ti1 O2 -140.40(8) . .
O10 Ba2 Ti1 O2 -131.48(8) 2_666 .
O6 Ba2 Ti1 O2 85.63(7) . .
O12 Ba2 Ti1 O2 146.36(7) 2_666 .
O3B Ba2 Ti1 O2 -53.99(12) . .
O7B Ba2 Ti1 O2 96.70(17) . .
O15 Ba2 Ti1 O2 -84.61(8) . .
O1 Ba2 Ti1 O2 115.35(6) . .
O4 Ba2 Ti1 O6 -164.60(7) . 2_666
O13A Ba2 Ti1 O6 -35.34(11) 2_666 2_666
O11A Ba2 Ti1 O6 110.63(8) . 2_666
O2 Ba2 Ti1 O6 -173.01(8) . 2_666
O14 Ba2 Ti1 O6 46.59(8) . 2_666
O10 Ba2 Ti1 O6 55.51(8) 2_666 2_666
O6 Ba2 Ti1 O6 -87.38(7) . 2_666
O12 Ba2 Ti1 O6 -26.65(6) 2_666 2_666
O3B Ba2 Ti1 O6 133.01(12) . 2_666
O7B Ba2 Ti1 O6 -76.31(16) . 2_666
O15 Ba2 Ti1 O6 102.39(8) . 2_666
O1 Ba2 Ti1 O6 -57.66(6) . 2_666
O4 Ba2 Ti1 O10 139.89(7) . 2_666
O13A Ba2 Ti1 O10 -90.85(11) 2_666 2_666
O11A Ba2 Ti1 O10 55.11(8) . 2_666
O2 Ba2 Ti1 O10 131.48(8) . 2_666
O14 Ba2 Ti1 O10 -8.92(7) . 2_666
O6 Ba2 Ti1 O10 -142.90(6) . 2_666
O12 Ba2 Ti1 O10 -82.17(7) 2_666 2_666
O3B Ba2 Ti1 O10 77.49(12) . 2_666
O7B Ba2 Ti1 O10 -131.82(16) . 2_666
O15 Ba2 Ti1 O10 46.87(8) . 2_666
O1 Ba2 Ti1 O10 -113.17(6) . 2_666
O4 Ba2 Ti1 O12 -49.21(8) . .
O13A Ba2 Ti1 O12 80.06(11) 2_666 .
O11A Ba2 Ti1 O12 -133.98(8) . .
O2 Ba2 Ti1 O12 -57.62(8) . .
O14 Ba2 Ti1 O12 161.98(7) . .
O10 Ba2 Ti1 O12 170.91(8) 2_666 .
O6 Ba2 Ti1 O12 28.01(6) . .
O12 Ba2 Ti1 O12 88.74(7) 2_666 .
O3B Ba2 Ti1 O12 -111.60(12) . .
O7B Ba2 Ti1 O12 39.08(16) . .
O15 Ba2 Ti1 O12 -142.22(8) . .
O1 Ba2 Ti1 O12 57.73(6) . .
O4 Ba2 Ti1 Ba1 -168.19(5) . 2_666
O13A Ba2 Ti1 Ba1 -38.92(9) 2_666 2_666
O11A Ba2 Ti1 Ba1 107.04(6) . 2_666
O2 Ba2 Ti1 Ba1 -176.60(6) . 2_666
O14 Ba2 Ti1 Ba1 43.00(5) . 2_666
O10 Ba2 Ti1 Ba1 51.93(6) 2_666 2_666
O6 Ba2 Ti1 Ba1 -90.97(4) . 2_666
O12 Ba2 Ti1 Ba1 -30.24(3) 2_666 2_666
O3B Ba2 Ti1 Ba1 129.42(10) . 2_666
O7B Ba2 Ti1 Ba1 -79.90(16) . 2_666
O15 Ba2 Ti1 Ba1 98.80(6) . 2_666
O1 Ba2 Ti1 Ba1 -61.25(2) . 2_666
O4 Ba2 Ti1 Ba2 -106.94(5) . 2_666
O13A Ba2 Ti1 Ba2 22.32(9) 2_666 2_666
O11A Ba2 Ti1 Ba2 168.28(6) . 2_666
O2 Ba2 Ti1 Ba2 -115.35(6) . 2_666
O14 Ba2 Ti1 Ba2 104.25(6) . 2_666
O10 Ba2 Ti1 Ba2 113.17(6) 2_666 2_666
O6 Ba2 Ti1 Ba2 -29.72(4) . 2_666
O12 Ba2 Ti1 Ba2 31.01(3) 2_666 2_666
O3B Ba2 Ti1 Ba2 -169.34(10) . 2_666
O7B Ba2 Ti1 Ba2 -18.65(16) . 2_666
O15 Ba2 Ti1 Ba2 160.04(6) . 2_666
O1 Ba2 Ti1 Ba2 0.0 . 2_666
O4 Ba2 Ti1 Ba1 -44.53(5) . .
O13A Ba2 Ti1 Ba1 84.73(10) 2_666 .
O11A Ba2 Ti1 Ba1 -129.31(7) . .
O2 Ba2 Ti1 Ba1 -52.94(6) . .
O14 Ba2 Ti1 Ba1 166.65(5) . .
O10 Ba2 Ti1 Ba1 175.58(5) 2_666 .
O6 Ba2 Ti1 Ba1 32.68(3) . .
O12 Ba2 Ti1 Ba1 93.41(5) 2_666 .
O3B Ba2 Ti1 Ba1 -106.93(11) . .
O7B Ba2 Ti1 Ba1 43.76(16) . .
O15 Ba2 Ti1 Ba1 -137.55(6) . .
O1 Ba2 Ti1 Ba1 62.41(3) . .
O5 Ba1 Ti1 O16 -79.25(7) . .
O13B Ba1 Ti1 O16 12.25(11) . .
O6 Ba1 Ti1 O16 -149.92(6) . .
O8 Ba1 Ti1 O16 30.18(8) . .
O2 Ba1 Ti1 O16 -63.46(8) . .
O3A Ba1 Ti1 O16 -11.02(8) . .
O9 Ba1 Ti1 O16 76.25(7) . .
O10 Ba1 Ti1 O16 148.86(6) . .
O12 Ba1 Ti1 O16 68.15(8) . .
O11B Ba1 Ti1 O16 153.76(14) . .
O7A Ba1 Ti1 O16 -161.42(9) . .
O1 Ba1 Ti1 O16 179.93(6) . .
O5 Ba1 Ti1 O1 100.82(5) . .
O13B Ba1 Ti1 O1 -167.68(9) . .
O6 Ba1 Ti1 O1 30.15(3) . .
O8 Ba1 Ti1 O1 -149.75(6) . .
O2 Ba1 Ti1 O1 116.61(6) . .
O3A Ba1 Ti1 O1 169.05(5) . .
O9 Ba1 Ti1 O1 -103.68(5) . .
O10 Ba1 Ti1 O1 -31.07(3) . .
O12 Ba1 Ti1 O1 -111.78(6) . .
O11B Ba1 Ti1 O1 -26.17(13) . .
O7A Ba1 Ti1 O1 18.65(8) . .
O5 Ba1 Ti1 O2 -15.79(7) . .
O13B Ba1 Ti1 O2 75.71(11) . .
O6 Ba1 Ti1 O2 -86.46(6) . .
O8 Ba1 Ti1 O2 93.64(8) . .
O3A Ba1 Ti1 O2 52.44(8) . .
O9 Ba1 Ti1 O2 139.71(7) . .
O10 Ba1 Ti1 O2 -147.68(6) . .
O12 Ba1 Ti1 O2 131.61(8) . .
O11B Ba1 Ti1 O2 -142.78(14) . .
O7A Ba1 Ti1 O2 -97.96(9) . .
O1 Ba1 Ti1 O2 -116.61(6) . .
O5 Ba1 Ti1 O6 158.24(6) . 2_666
O13B Ba1 Ti1 O6 -110.26(11) . 2_666
O6 Ba1 Ti1 O6 87.56(6) . 2_666
O8 Ba1 Ti1 O6 -92.33(8) . 2_666
O2 Ba1 Ti1 O6 174.03(8) . 2_666
O3A Ba1 Ti1 O6 -133.53(8) . 2_666
O9 Ba1 Ti1 O6 -46.27(7) . 2_666
O10 Ba1 Ti1 O6 26.35(6) . 2_666
O12 Ba1 Ti1 O6 -54.37(8) . 2_666
O11B Ba1 Ti1 O6 31.25(14) . 2_666
O7A Ba1 Ti1 O6 76.07(9) . 2_666
O1 Ba1 Ti1 O6 57.42(5) . 2_666
O5 Ba1 Ti1 O10 41.69(7) . 2_666
O13B Ba1 Ti1 O10 133.19(11) . 2_666
O6 Ba1 Ti1 O10 -28.99(6) . 2_666
O8 Ba1 Ti1 O10 151.12(7) . 2_666
O2 Ba1 Ti1 O10 57.48(7) . 2_666
O3A Ba1 Ti1 O10 109.92(8) . 2_666
O9 Ba1 Ti1 O10 -162.81(7) . 2_666
O10 Ba1 Ti1 O10 -90.20(6) . 2_666
O12 Ba1 Ti1 O10 -170.92(8) . 2_666
O11B Ba1 Ti1 O10 -85.30(14) . 2_666
O7A Ba1 Ti1 O10 -40.48(9) . 2_666
O1 Ba1 Ti1 O10 -59.13(5) . 2_666
O5 Ba1 Ti1 O12 -147.39(7) . .
O13B Ba1 Ti1 O12 -55.90(11) . .
O6 Ba1 Ti1 O12 141.93(7) . .
O8 Ba1 Ti1 O12 -37.97(8) . .
O2 Ba1 Ti1 O12 -131.61(8) . .
O3A Ba1 Ti1 O12 -79.16(8) . .
O9 Ba1 Ti1 O12 8.10(7) . .
O10 Ba1 Ti1 O12 80.71(7) . .
O11B Ba1 Ti1 O12 85.61(15) . .
O7A Ba1 Ti1 O12 130.43(10) . .
O1 Ba1 Ti1 O12 111.78(6) . .
O5 Ba1 Ti1 Ba2 37.63(4) . .
O13B Ba1 Ti1 Ba2 129.12(10) . .
O6 Ba1 Ti1 Ba2 -33.05(3) . .
O8 Ba1 Ti1 Ba2 147.05(6) . .
O2 Ba1 Ti1 Ba2 53.41(5) . .
O3A Ba1 Ti1 Ba2 105.86(6) . .
O9 Ba1 Ti1 Ba2 -166.88(4) . .
O10 Ba1 Ti1 Ba2 -94.26(4) . .
O12 Ba1 Ti1 Ba2 -174.98(6) . .
O11B Ba1 Ti1 Ba2 -89.37(13) . .
O7A Ba1 Ti1 Ba2 -44.55(8) . .
O1 Ba1 Ti1 Ba2 -63.20(2) . .
O5 Ba1 Ti1 Ba1 100.82(5) . 2_666
O13B Ba1 Ti1 Ba1 -167.68(9) . 2_666
O6 Ba1 Ti1 Ba1 30.15(3) . 2_666
O8 Ba1 Ti1 Ba1 -149.75(6) . 2_666
O2 Ba1 Ti1 Ba1 116.61(6) . 2_666
O3A Ba1 Ti1 Ba1 169.05(5) . 2_666
O9 Ba1 Ti1 Ba1 -103.68(5) . 2_666
O10 Ba1 Ti1 Ba1 -31.07(3) . 2_666
O12 Ba1 Ti1 Ba1 -111.78(6) . 2_666
O11B Ba1 Ti1 Ba1 -26.17(13) . 2_666
O7A Ba1 Ti1 Ba1 18.65(8) . 2_666
O1 Ba1 Ti1 Ba1 0.000(2) . 2_666
O5 Ba1 Ti1 Ba2 161.36(4) . 2_666
O13B Ba1 Ti1 Ba2 -107.14(10) . 2_666
O6 Ba1 Ti1 Ba2 90.68(4) . 2_666
O8 Ba1 Ti1 Ba2 -89.21(6) . 2_666
O2 Ba1 Ti1 Ba2 177.15(5) . 2_666
O3A Ba1 Ti1 Ba2 -130.41(6) . 2_666
O9 Ba1 Ti1 Ba2 -43.14(4) . 2_666
O10 Ba1 Ti1 Ba2 29.47(3) . 2_666
O12 Ba1 Ti1 Ba2 -51.24(6) . 2_666
O11B Ba1 Ti1 Ba2 34.37(13) . 2_666
O7A Ba1 Ti1 Ba2 79.19(8) . 2_666
O1 Ba1 Ti1 Ba2 60.54(2) . 2_666
O2 Ti1 O1 Ba2 135.61(5) . 2_666
O6 Ti1 O1 Ba2 -43.85(4) 2_666 2_666
O10 Ti1 O1 Ba2 -134.38(4) 2_666 2_666
O12 Ti1 O1 Ba2 45.42(5) . 2_666
Ba2 Ti1 O1 Ba2 180.0 . 2_666
Ba1 Ti1 O1 Ba2 -87.85(2) 2_666 2_666
Ba1 Ti1 O1 Ba2 92.15(2) . 2_666
O2 Ti1 O1 Ba2 -44.39(5) . .
O6 Ti1 O1 Ba2 136.15(4) 2_666 .
O10 Ti1 O1 Ba2 45.62(4) 2_666 .
O12 Ti1 O1 Ba2 -134.58(5) . .
Ba1 Ti1 O1 Ba2 92.15(2) 2_666 .
Ba2 Ti1 O1 Ba2 180.0 2_666 .
Ba1 Ti1 O1 Ba2 -87.85(2) . .
O2 Ti1 O1 Ba1 43.46(5) . .
O6 Ti1 O1 Ba1 -135.99(5) 2_666 .
O10 Ti1 O1 Ba1 133.47(4) 2_666 .
O12 Ti1 O1 Ba1 -46.73(5) . .
Ba2 Ti1 O1 Ba1 87.85(2) . .
Ba1 Ti1 O1 Ba1 180.000(2) 2_666 .
Ba2 Ti1 O1 Ba1 -92.15(2) 2_666 .
O2 Ti1 O1 Ba1 -136.54(5) . 2_666
O6 Ti1 O1 Ba1 44.01(5) 2_666 2_666
O10 Ti1 O1 Ba1 -46.53(4) 2_666 2_666
O12 Ti1 O1 Ba1 133.27(5) . 2_666
Ba2 Ti1 O1 Ba1 -92.15(2) . 2_666
Ba2 Ti1 O1 Ba1 87.85(2) 2_666 2_666
Ba1 Ti1 O1 Ba1 180.0 . 2_666
O4 Ba2 O1 Ti1 -89.57(6) . 2_666
O13A Ba2 O1 Ti1 14.13(6) 2_666 2_666
O11A Ba2 O1 Ti1 167.81(6) . 2_666
O2 Ba2 O1 Ti1 -142.70(4) . 2_666
O14 Ba2 O1 Ti1 91.27(6) . 2_666
O10 Ba2 O1 Ti1 141.19(4) 2_666 2_666
O6 Ba2 O1 Ti1 -37.16(4) . 2_666
O12 Ba2 O1 Ti1 39.03(4) 2_666 2_666
O3B Ba2 O1 Ti1 -168.67(11) . 2_666
O7B Ba2 O1 Ti1 -12.19(10) . 2_666
O15 Ba2 O1 Ti1 82.70(17) . 2_666
O4 Ba2 O1 Ti1 90.44(6) . .
O13A Ba2 O1 Ti1 -165.87(6) 2_666 .
O11A Ba2 O1 Ti1 -12.19(6) . .
O2 Ba2 O1 Ti1 37.30(4) . .
O14 Ba2 O1 Ti1 -88.73(6) . .
O10 Ba2 O1 Ti1 -38.81(4) 2_666 .
O6 Ba2 O1 Ti1 142.84(4) . .
O12 Ba2 O1 Ti1 -140.97(4) 2_666 .
O3B Ba2 O1 Ti1 11.33(11) . .
O7B Ba2 O1 Ti1 167.81(10) . .
O15 Ba2 O1 Ti1 -97.30(17) . .
O4 Ba2 O1 Ba1 -0.05(5) . .
O13A Ba2 O1 Ba1 103.65(6) 2_666 .
O11A Ba2 O1 Ba1 -102.67(7) . .
O2 Ba2 O1 Ba1 -53.18(5) . .
O14 Ba2 O1 Ba1 -179.21(5) . .
O10 Ba2 O1 Ba1 -129.29(4) 2_666 .
O6 Ba2 O1 Ba1 52.35(4) . .
O12 Ba2 O1 Ba1 128.55(4) 2_666 .
O3B Ba2 O1 Ba1 -79.15(11) . .
O7B Ba2 O1 Ba1 77.33(10) . .
O15 Ba2 O1 Ba1 172.22(17) . .
O4 Ba2 O1 Ba1 179.95(5) . 2_666
O13A Ba2 O1 Ba1 -76.35(6) 2_666 2_666
O11A Ba2 O1 Ba1 77.33(7) . 2_666
O2 Ba2 O1 Ba1 126.82(5) . 2_666
O14 Ba2 O1 Ba1 0.79(5) . 2_666
O10 Ba2 O1 Ba1 50.71(4) 2_666 2_666
O6 Ba2 O1 Ba1 -127.65(4) . 2_666
O12 Ba2 O1 Ba1 -51.45(5) 2_666 2_666
O3B Ba2 O1 Ba1 100.85(11) . 2_666
O7B Ba2 O1 Ba1 -102.67(10) . 2_666
O15 Ba2 O1 Ba1 -7.78(17) . 2_666
O5 Ba1 O1 Ti1 92.19(5) . 2_666
O13B Ba1 O1 Ti1 -166.98(10) . 2_666
O6 Ba1 O1 Ti1 37.67(4) . 2_666
O8 Ba1 O1 Ti1 -87.00(12) . 2_666
O2 Ba1 O1 Ti1 143.58(4) . 2_666
O3A Ba1 O1 Ti1 168.61(6) . 2_666
O9 Ba1 O1 Ti1 -88.26(5) . 2_666
O10 Ba1 O1 Ti1 -39.16(4) . 2_666
O12 Ba1 O1 Ti1 -140.26(4) . 2_666
O11B Ba1 O1 Ti1 -17.44(9) . 2_666
O7A Ba1 O1 Ti1 12.22(5) . 2_666
O5 Ba1 O1 Ti1 -87.81(5) . .
O13B Ba1 O1 Ti1 13.02(10) . .
O6 Ba1 O1 Ti1 -142.33(4) . .
O8 Ba1 O1 Ti1 93.00(12) . .
O2 Ba1 O1 Ti1 -36.42(4) . .
O3A Ba1 O1 Ti1 -11.39(6) . .
O9 Ba1 O1 Ti1 91.74(5) . .
O10 Ba1 O1 Ti1 140.84(4) . .
O12 Ba1 O1 Ti1 39.74(4) . .
O11B Ba1 O1 Ti1 162.56(9) . .
O7A Ba1 O1 Ti1 -167.78(5) . .
O5 Ba1 O1 Ba2 -178.48(4) . 2_666
O13B Ba1 O1 Ba2 -77.65(11) . 2_666
O6 Ba1 O1 Ba2 127.00(4) . 2_666
O8 Ba1 O1 Ba2 2.33(11) . 2_666
O2 Ba1 O1 Ba2 -127.09(4) . 2_666
O3A Ba1 O1 Ba2 -102.06(6) . 2_666
O9 Ba1 O1 Ba2 1.07(4) . 2_666
O10 Ba1 O1 Ba2 50.17(4) . 2_666
O12 Ba1 O1 Ba2 -50.94(5) . 2_666
O11B Ba1 O1 Ba2 71.89(9) . 2_666
O7A Ba1 O1 Ba2 101.54(6) . 2_666
O5 Ba1 O1 Ba2 1.52(4) . .
O13B Ba1 O1 Ba2 102.35(11) . .
O6 Ba1 O1 Ba2 -53.00(4) . .
O8 Ba1 O1 Ba2 -177.67(11) . .
O2 Ba1 O1 Ba2 52.91(4) . .
O3A Ba1 O1 Ba2 77.94(6) . .
O9 Ba1 O1 Ba2 -178.93(4) . .
O10 Ba1 O1 Ba2 -129.83(4) . .
O12 Ba1 O1 Ba2 129.06(5) . .
O11B Ba1 O1 Ba2 -108.11(9) . .
O7A Ba1 O1 Ba2 -78.46(6) . .
O16 Ti1 O2 C1 -0.21(18) . .
O1 Ti1 O2 C1 179.52(17) . .
O10 Ti1 O2 C1 93.82(18) 2_666 .
O12 Ti1 O2 C1 -95.77(18) . .
Ba2 Ti1 O2 C1 129.33(19) . .
Ba1 Ti1 O2 C1 133.40(16) 2_666 .
Ba2 Ti1 O2 C1 -134.83(16) 2_666 .
Ba1 Ti1 O2 C1 -131.48(19) . .
O16 Ti1 O2 Ba2 -129.54(6) . .
O1 Ti1 O2 Ba2 50.19(4) . .
O10 Ti1 O2 Ba2 -35.51(6) 2_666 .
O12 Ti1 O2 Ba2 134.90(6) . .
Ba1 Ti1 O2 Ba2 4.07(7) 2_666 .
Ba2 Ti1 O2 Ba2 95.84(5) 2_666 .
Ba1 Ti1 O2 Ba2 99.19(6) . .
O16 Ti1 O2 Ba1 131.27(6) . .
O1 Ti1 O2 Ba1 -48.99(4) . .
O10 Ti1 O2 Ba1 -134.70(6) 2_666 .
O12 Ti1 O2 Ba1 35.72(6) . .
Ba2 Ti1 O2 Ba1 -99.19(6) . .
Ba1 Ti1 O2 Ba1 -95.12(5) 2_666 .
Ba2 Ti1 O2 Ba1 -3.35(6) 2_666 .
O4 Ba2 O2 C1 47.63(13) . .
O13A Ba2 O2 C1 119.79(18) 2_666 .
O11A Ba2 O2 C1 -45.31(14) . .
O14 Ba2 O2 C1 -85.68(15) . .
O10 Ba2 O2 C1 -111.52(14) 2_666 .
O6 Ba2 O2 C1 130.81(13) . .
O12 Ba2 O2 C1 -175.25(12) 2_666 .
O3B Ba2 O2 C1 -23.98(16) . .
O7B Ba2 O2 C1 99.04(19) . .
O15 Ba2 O2 C1 -7.10(15) . .
O1 Ba2 O2 C1 -176.73(14) . .
O4 Ba2 O2 Ti1 -172.32(7) . .
O13A Ba2 O2 Ti1 -100.16(14) 2_666 .
O11A Ba2 O2 Ti1 94.74(8) . .
O14 Ba2 O2 Ti1 54.37(9) . .
O10 Ba2 O2 Ti1 28.53(5) 2_666 .
O6 Ba2 O2 Ti1 -89.14(6) . .
O12 Ba2 O2 Ti1 -35.20(7) 2_666 .
O3B Ba2 O2 Ti1 116.07(13) . .
O7B Ba2 O2 Ti1 -120.91(14) . .
O15 Ba2 O2 Ti1 132.95(6) . .
O1 Ba2 O2 Ti1 -36.67(4) . .
O4 Ba2 O2 Ba1 -74.03(6) . .
O13A Ba2 O2 Ba1 -1.87(16) 2_666 .
O11A Ba2 O2 Ba1 -166.97(7) . .
O14 Ba2 O2 Ba1 152.66(6) . .
O10 Ba2 O2 Ba1 126.82(6) 2_666 .
O6 Ba2 O2 Ba1 9.15(4) . .
O12 Ba2 O2 Ba1 63.09(6) 2_666 .
O3B Ba2 O2 Ba1 -145.64(12) . .
O7B Ba2 O2 Ba1 -22.62(15) . .
O15 Ba2 O2 Ba1 -128.76(6) . .
O1 Ba2 O2 Ba1 61.62(4) . .
O5 Ba1 O2 C1 -54.91(13) . .
O13B Ba1 O2 C1 44.74(15) . .
O6 Ba1 O2 C1 -130.45(13) . .
O8 Ba1 O2 C1 15.75(15) . .
O3A Ba1 O2 C1 24.50(13) . .
O9 Ba1 O2 C1 83.72(14) . .
O10 Ba1 O2 C1 174.92(12) . .
O12 Ba1 O2 C1 112.75(13) . .
O11B Ba1 O2 C1 -130.5(3) . .
O7A Ba1 O2 C1 -98.91(14) . .
O1 Ba1 O2 C1 177.23(14) . .
O5 Ba1 O2 Ti1 163.76(7) . .
O13B Ba1 O2 Ti1 -96.59(10) . .
O6 Ba1 O2 Ti1 88.22(6) . .
O8 Ba1 O2 Ti1 -125.59(6) . .
O3A Ba1 O2 Ti1 -116.83(8) . .
O9 Ba1 O2 Ti1 -57.62(8) . .
O10 Ba1 O2 Ti1 33.58(6) . .
O12 Ba1 O2 Ti1 -28.58(5) . .
O11B Ba1 O2 Ti1 88.2(2) . .
O7A Ba1 O2 Ti1 119.75(8) . .
O1 Ba1 O2 Ti1 35.90(3) . .
O5 Ba1 O2 Ba2 66.31(5) . .
O13B Ba1 O2 Ba2 165.96(10) . .
O6 Ba1 O2 Ba2 -9.23(4) . .
O8 Ba1 O2 Ba2 136.96(5) . .
O3A Ba1 O2 Ba2 145.72(8) . .
O9 Ba1 O2 Ba2 -155.06(5) . .
O10 Ba1 O2 Ba2 -63.87(5) . .
O12 Ba1 O2 Ba2 -126.03(6) . .
O11B Ba1 O2 Ba2 -9.3(2) . .
O7A Ba1 O2 Ba2 22.30(9) . .
O1 Ba1 O2 Ba2 -61.55(3) . .
O5 Ba1 O3A C2A 85.1(2) . .
O13B Ba1 O3A C2A -114.8(4) . .
O6 Ba1 O3A C2A 42.3(3) . .
O8 Ba1 O3A C2A -179.8(2) . .
O2 Ba1 O3A C2A 6.6(2) . .
O9 Ba1 O3A C2A -136.2(2) . .
O10 Ba1 O3A C2A -66.4(3) . .
O12 Ba1 O3A C2A -57.1(2) . .
O11B Ba1 O3A C2A 172.1(2) . .
O7A Ba1 O3A C2A 132.3(2) . .
O1 Ba1 O3A C2A -16.6(2) . .
O5 Ba1 O3A C3A -115.8(8) . .
O13B Ba1 O3A C3A 44.4(8) . .
O6 Ba1 O3A C3A -158.6(8) . .
O8 Ba1 O3A C3A -20.6(8) . .
O2 Ba1 O3A C3A 165.7(8) . .
O9 Ba1 O3A C3A 22.9(8) . .
O10 Ba1 O3A C3A 92.8(8) . .
O12 Ba1 O3A C3A 102.1(8) . .
O11B Ba1 O3A C3A -28.8(8) . .
O7A Ba1 O3A C3A -68.5(8) . .
O1 Ba1 O3A C3A 142.5(8) . .
C3A O3A C2A C1 164.5(8) . .
Ba1 O3A C2A C1 -33.4(3) . .
O4 Ba2 O3B C2B -92.3(4) . .
O13A Ba2 O3B C2B -160.7(4) 2_666 .
O11A Ba2 O3B C2B 111.8(5) . .
O2 Ba2 O3B C2B -0.7(4) . .
O14 Ba2 O3B C2B 138.6(4) . .
O10 Ba2 O3B C2B 63.2(4) 2_666 .
O6 Ba2 O3B C2B -37.8(5) . .
O12 Ba2 O3B C2B 76.3(5) 2_666 .
O7B Ba2 O3B C2B -126.7(4) . .
O15 Ba2 O3B C2B -167.7(4) . .
O1 Ba2 O3B C2B 23.0(4) . .
O4 Ba2 O3B C3B 110.8(12) . .
O13A Ba2 O3B C3B 42.4(12) 2_666 .
O11A Ba2 O3B C3B -45.1(12) . .
O2 Ba2 O3B C3B -157.6(12) . .
O14 Ba2 O3B C3B -18.4(12) . .
O10 Ba2 O3B C3B -93.7(12) 2_666 .
O6 Ba2 O3B C3B 165.3(12) . .
O12 Ba2 O3B C3B -80.6(12) 2_666 .
O7B Ba2 O3B C3B 76.3(12) . .
O15 Ba2 O3B C3B 35.4(12) . .
O1 Ba2 O3B C3B -133.9(12) . .
C3B O3B C2B C1 -178.1(11) . .
Ba2 O3B C2B C1 21.8(6) . .
O13A Ba2 O4 C4 -117.5(2) 2_666 .
O11A Ba2 O4 C4 112.0(2) . .
O2 Ba2 O4 C4 39.7(2) . .
O14 Ba2 O4 C4 177.65(18) . .
O10 Ba2 O4 C4 66.9(2) 2_666 .
O6 Ba2 O4 C4 -41.9(2) . .
O12 Ba2 O4 C4 -69.1(2) 2_666 .
O3B Ba2 O4 C4 103.1(2) . .
O7B Ba2 O4 C4 -103.5(2) . .
O15 Ba2 O4 C4 -179.9(2) . .
O1 Ba2 O4 C4 -1.4(2) . .
O13B Ba1 O5 C4 -120.9(3) . .
O6 Ba1 O5 C4 36.2(3) . .
O8 Ba1 O5 C4 172.3(3) . .
O2 Ba1 O5 C4 -49.3(3) . .
O3A Ba1 O5 C4 -113.3(3) . .
O9 Ba1 O5 C4 173.2(3) . .
O10 Ba1 O5 C4 48.0(3) . .
O12 Ba1 O5 C4 -63.2(3) . .
O11B Ba1 O5 C4 108.3(3) . .
O7A Ba1 O5 C4 100.2(3) . .
O1 Ba1 O5 C4 -7.4(3) . .
O5 Ba1 O6 C24 57.88(13) . .
O13B Ba1 O6 C24 120.6(2) . .
O8 Ba1 O6 C24 -15.89(15) . .
O2 Ba1 O6 C24 131.22(13) . .
O3A Ba1 O6 C24 100.30(15) . .
O9 Ba1 O6 C24 -81.76(14) . .
O10 Ba1 O6 C24 -112.14(14) . .
O12 Ba1 O6 C24 -174.88(13) . .
O11B Ba1 O6 C24 -48.79(15) . .
O7A Ba1 O6 C24 -23.89(13) . .
O1 Ba1 O6 C24 -176.62(14) . .
O5 Ba1 O6 Ti1 -162.21(7) . 2_666
O13B Ba1 O6 Ti1 -99.5(2) . 2_666
O8 Ba1 O6 Ti1 124.02(6) . 2_666
O2 Ba1 O6 Ti1 -88.87(6) . 2_666
O3A Ba1 O6 Ti1 -119.79(8) . 2_666
O9 Ba1 O6 Ti1 58.15(8) . 2_666
O10 Ba1 O6 Ti1 27.77(5) . 2_666
O12 Ba1 O6 Ti1 -34.97(7) . 2_666
O11B Ba1 O6 Ti1 91.11(10) . 2_666
O7A Ba1 O6 Ti1 116.02(8) . 2_666
O1 Ba1 O6 Ti1 -36.71(4) . 2_666
O5 Ba1 O6 Ba2 -64.14(5) . .
O13B Ba1 O6 Ba2 -1.4(2) . .
O8 Ba1 O6 Ba2 -137.91(5) . .
O2 Ba1 O6 Ba2 9.20(4) . .
O3A Ba1 O6 Ba2 -21.72(9) . .
O9 Ba1 O6 Ba2 156.22(5) . .
O10 Ba1 O6 Ba2 125.84(6) . .
O12 Ba1 O6 Ba2 63.10(6) . .
O11B Ba1 O6 Ba2 -170.81(10) . .
O7A Ba1 O6 Ba2 -145.91(7) . .
O1 Ba1 O6 Ba2 61.36(4) . .
O4 Ba2 O6 C24 -47.09(13) . .
O13A Ba2 O6 C24 44.84(14) 2_666 .
O11A Ba2 O6 C24 -122.40(17) . .
O2 Ba2 O6 C24 -130.56(14) . .
O14 Ba2 O6 C24 87.32(14) . .
O10 Ba2 O6 C24 175.34(13) 2_666 .
O12 Ba2 O6 C24 111.82(14) 2_666 .
O3B Ba2 O6 C24 -97.74(18) . .
O7B Ba2 O6 C24 23.78(16) . .
O15 Ba2 O6 C24 9.01(15) . .
O1 Ba2 O6 C24 176.75(14) . .
O4 Ba2 O6 Ti1 172.36(6) . 2_666
O13A Ba2 O6 Ti1 -95.71(7) 2_666 2_666
O11A Ba2 O6 Ti1 97.05(14) . 2_666
O2 Ba2 O6 Ti1 88.89(6) . 2_666
O14 Ba2 O6 Ti1 -53.23(8) . 2_666
O10 Ba2 O6 Ti1 34.80(6) 2_666 2_666
O12 Ba2 O6 Ti1 -28.73(5) 2_666 2_666
O3B Ba2 O6 Ti1 121.72(13) . 2_666
O7B Ba2 O6 Ti1 -116.77(12) . 2_666
O15 Ba2 O6 Ti1 -131.54(5) . 2_666
O1 Ba2 O6 Ti1 36.21(3) . 2_666
O4 Ba2 O6 Ba1 74.19(5) . .
O13A Ba2 O6 Ba1 166.12(7) 2_666 .
O11A Ba2 O6 Ba1 -1.12(14) . .
O2 Ba2 O6 Ba1 -9.28(4) . .
O14 Ba2 O6 Ba1 -151.40(5) . .
O10 Ba2 O6 Ba1 -63.38(5) 2_666 .
O12 Ba2 O6 Ba1 -126.90(5) 2_666 .
O3B Ba2 O6 Ba1 23.54(14) . .
O7B Ba2 O6 Ba1 145.06(12) . .
O15 Ba2 O6 Ba1 130.29(5) . .
O1 Ba2 O6 Ba1 -61.97(3) . .
O5 Ba1 O7A C26A 122.7(7) . .
O13B Ba1 O7A C26A 44.1(7) . .
O6 Ba1 O7A C26A -158.2(7) . .
O8 Ba1 O7A C26A 27.8(7) . .
O2 Ba1 O7A C26A 165.7(7) . .
O3A Ba1 O7A C26A 76.5(7) . .
O9 Ba1 O7A C26A -16.1(7) . .
O10 Ba1 O7A C26A -94.1(7) . .
O12 Ba1 O7A C26A -84.5(7) . .
O11B Ba1 O7A C26A -40.0(7) . .
O1 Ba1 O7A C26A -134.8(7) . .
O5 Ba1 O7A C25A -84.5(2) . .
O13B Ba1 O7A C25A -163.2(2) . .
O6 Ba1 O7A C25A -5.48(18) . .
O8 Ba1 O7A C25A -179.4(2) . .
O2 Ba1 O7A C25A -41.5(2) . .
O3A Ba1 O7A C25A -130.8(2) . .
O9 Ba1 O7A C25A 136.6(2) . .
O10 Ba1 O7A C25A 58.6(2) . .
O12 Ba1 O7A C25A 68.3(2) . .
O11B Ba1 O7A C25A 112.8(3) . .
O1 Ba1 O7A C25A 18.0(2) . .
C26A O7A C25A C24 -170.9(6) . .
Ba1 O7A C25A C24 31.5(3) . .
O4 Ba2 O7B C25B 99.4(4) . .
O13A Ba2 O7B C25B -116.2(5) 2_666 .
O11A Ba2 O7B C25B 163.8(3) . .
O2 Ba2 O7B C25B 43.6(5) . .
O14 Ba2 O7B C25B -132.9(4) . .
O10 Ba2 O7B C25B -66.8(5) 2_666 .
O6 Ba2 O7B C25B 7.0(4) . .
O12 Ba2 O7B C25B -57.0(4) 2_666 .
O3B Ba2 O7B C25B 134.0(4) . .
O15 Ba2 O7B C25B 175.1(4) . .
O1 Ba2 O7B C25B -16.2(4) . .
O4 Ba2 O7B C26B -106.3(14) . .
O13A Ba2 O7B C26B 38.2(14) 2_666 .
O11A Ba2 O7B C26B -41.8(14) . .
O2 Ba2 O7B C26B -162.1(14) . .
O14 Ba2 O7B C26B 21.4(14) . .
O10 Ba2 O7B C26B 87.6(14) 2_666 .
O6 Ba2 O7B C26B 161.4(14) . .
O12 Ba2 O7B C26B 97.3(14) 2_666 .
O3B Ba2 O7B C26B -71.7(14) . .
O15 Ba2 O7B C26B -30.5(14) . .
O1 Ba2 O7B C26B 138.2(14) . .
C26B O7B C25B C24 167.9(12) . .
Ba2 O7B C25B C24 -33.2(5) . .
O5 Ba1 O8 C27 -176.68(13) . .
O13B Ba1 O8 C27 89.41(16) . .
O6 Ba1 O8 C27 -109.70(13) . .
O2 Ba1 O8 C27 119.84(13) . .
O3A Ba1 O8 C27 111.97(14) . .
O9 Ba1 O8 C27 4.11(12) . .
O10 Ba1 O8 C27 -38.36(14) . .
O12 Ba1 O8 C27 48.02(14) . .
O11B Ba1 O8 C27 -73.88(16) . .
O7A Ba1 O8 C27 -102.36(14) . .
O1 Ba1 O8 C27 2.5(2) . .
O5 Ba1 O9 C27 -5.18(17) . .
O13B Ba1 O9 C27 -79.78(16) . .
O6 Ba1 O9 C27 110.35(14) . .
O8 Ba1 O9 C27 -4.04(12) . .
O2 Ba1 O9 C27 -119.50(13) . .
O3A Ba1 O9 C27 -71.12(15) . .
O10 Ba1 O9 C27 137.02(14) . .
O12 Ba1 O9 C27 -144.65(14) . .
O11B Ba1 O9 C27 74.40(16) . .
O7A Ba1 O9 C27 62.36(14) . .
O1 Ba1 O9 C27 175.45(12) . .
O5 Ba1 O10 C47 99.55(13) . .
O13B Ba1 O10 C47 -95.50(18) . .
O6 Ba1 O10 C47 112.64(13) . .
O8 Ba1 O10 C47 -15.46(13) . .
O2 Ba1 O10 C47 -179.52(12) . .
O3A Ba1 O10 C47 -118.74(16) . .
O9 Ba1 O10 C47 -45.37(13) . .
O12 Ba1 O10 C47 -127.89(13) . .
O11B Ba1 O10 C47 21.65(15) . .
O7A Ba1 O10 C47 47.35(13) . .
O1 Ba1 O10 C47 178.15(13) . .
O5 Ba1 O10 Ti1 -40.69(8) . 2_666
O13B Ba1 O10 Ti1 124.26(13) . 2_666
O6 Ba1 O10 Ti1 -27.61(5) . 2_666
O8 Ba1 O10 Ti1 -155.71(5) . 2_666
O2 Ba1 O10 Ti1 40.24(6) . 2_666
O3A Ba1 O10 Ti1 101.02(12) . 2_666
O9 Ba1 O10 Ti1 174.38(6) . 2_666
O12 Ba1 O10 Ti1 91.87(6) . 2_666
O11B Ba1 O10 Ti1 -118.59(11) . 2_666
O7A Ba1 O10 Ti1 -92.90(7) . 2_666
O1 Ba1 O10 Ti1 37.91(3) . 2_666
O5 Ba1 O10 Ba2 -137.62(6) . 2_666
O13B Ba1 O10 Ba2 27.32(14) . 2_666
O6 Ba1 O10 Ba2 -124.54(6) . 2_666
O8 Ba1 O10 Ba2 107.36(5) . 2_666
O2 Ba1 O10 Ba2 -56.69(5) . 2_666
O3A Ba1 O10 Ba2 4.08(13) . 2_666
O9 Ba1 O10 Ba2 77.45(6) . 2_666
O12 Ba1 O10 Ba2 -5.06(4) . 2_666
O11B Ba1 O10 Ba2 144.47(11) . 2_666
O7A Ba1 O10 Ba2 170.17(6) . 2_666
O1 Ba1 O10 Ba2 -59.02(4) . 2_666
O4 Ba2 O11A C49A 10.5(5) . .
O13A Ba2 O11A C49A -79.8(5) 2_666 .
O2 Ba2 O11A C49A 92.3(5) . .
O14 Ba2 O11A C49A -118.4(5) . .
O10 Ba2 O11A C49A 157.3(5) 2_666 .
O6 Ba2 O11A C49A 83.8(5) . .
O12 Ba2 O11A C49A -168.5(5) 2_666 .
O3B Ba2 O11A C49A 33.1(5) . .
O7B Ba2 O11A C49A -47.2(6) . .
O15 Ba2 O11A C49A -58.6(5) . .
O1 Ba2 O11A C49A 132.8(5) . .
O4 Ba2 O11A C48A -146.8(2) . .
O13A Ba2 O11A C48A 122.9(2) 2_666 .
O2 Ba2 O11A C48A -65.0(2) . .
O14 Ba2 O11A C48A 84.3(2) . .
O10 Ba2 O11A C48A 0.0(2) 2_666 .
O6 Ba2 O11A C48A -73.5(3) . .
O12 Ba2 O11A C48A 34.2(3) 2_666 .
O3B Ba2 O11A C48A -124.2(4) . .
O7B Ba2 O11A C48A 155.5(2) . .
O15 Ba2 O11A C48A 144.1(2) . .
O1 Ba2 O11A C48A -24.5(2) . .
C49A O11A C48A C47 176.5(4) . 2_666
Ba2 O11A C48A C47 -23.9(3) . 2_666
O5 Ba1 O11B C49B 30.0(14) . .
O13B Ba1 O11B C49B -74.4(15) . .
O6 Ba1 O11B C49B 99.6(14) . .
O8 Ba1 O11B C49B -54.6(14) . .
O2 Ba1 O11B C49B 99.7(15) . .
O3A Ba1 O11B C49B -45.9(15) . .
O9 Ba1 O11B C49B -106.3(14) . .
O10 Ba1 O11B C49B 162.9(15) . .
O12 Ba1 O11B C49B -158.3(14) . .
O7A Ba1 O11B C49B 47.1(14) . .
O1 Ba1 O11B C49B 142.9(14) . .
O5 Ba1 O11B C48B -122.9(4) . .
O13B Ba1 O11B C48B 132.6(4) . .
O6 Ba1 O11B C48B -53.3(4) . .
O8 Ba1 O11B C48B 152.4(4) . .
O2 Ba1 O11B C48B -53.3(5) . .
O3A Ba1 O11B C48B 161.1(3) . .
O9 Ba1 O11B C48B 100.8(4) . .
O10 Ba1 O11B C48B 10.0(4) . .
O12 Ba1 O11B C48B 48.7(4) . .
O7A Ba1 O11B C48B -105.9(4) . .
O1 Ba1 O11B C48B -10.1(4) . .
C49B O11B C48B C47 169.4(14) . .
Ba1 O11B C48B C47 -35.5(5) . .
O16 Ti1 O12 C50 -0.7(2) . .
O1 Ti1 O12 C50 179.63(19) . .
O2 Ti1 O12 C50 92.8(2) . .
O6 Ti1 O12 C50 -94.1(2) 2_666 .
Ba2 Ti1 O12 C50 133.51(18) . .
Ba1 Ti1 O12 C50 -133.54(18) 2_666 .
Ba2 Ti1 O12 C50 -129.5(2) 2_666 .
Ba1 Ti1 O12 C50 127.8(2) . .
O16 Ti1 O12 Ba2 128.72(6) . 2_666
O1 Ti1 O12 Ba2 -50.92(4) . 2_666
O2 Ti1 O12 Ba2 -137.78(6) . 2_666
O6 Ti1 O12 Ba2 35.31(5) 2_666 2_666
Ba2 Ti1 O12 Ba2 -97.03(5) . 2_666
Ba1 Ti1 O12 Ba2 -4.09(6) 2_666 2_666
Ba1 Ti1 O12 Ba2 -102.72(6) . 2_666
O16 Ti1 O12 Ba1 -128.56(6) . .
O1 Ti1 O12 Ba1 51.81(4) . .
O2 Ti1 O12 Ba1 -35.06(6) . .
O6 Ti1 O12 Ba1 138.03(6) 2_666 .
Ba2 Ti1 O12 Ba1 5.69(6) . .
Ba1 Ti1 O12 Ba1 98.63(5) 2_666 .
Ba2 Ti1 O12 Ba1 102.72(6) 2_666 .
O5 Ba1 O12 C50 -97.81(16) . .
O13B Ba1 O12 C50 -26.88(18) . .
O6 Ba1 O12 C50 179.36(15) . .
O8 Ba1 O12 C50 16.04(16) . .
O2 Ba1 O12 C50 -113.10(16) . .
O3A Ba1 O12 C50 -48.50(16) . .
O9 Ba1 O12 C50 46.65(15) . .
O10 Ba1 O12 C50 126.84(15) . .
O11B Ba1 O12 C50 92.80(19) . .
O7A Ba1 O12 C50 117.25(17) . .
O1 Ba1 O12 C50 -178.88(16) . .
O5 Ba1 O12 Ti1 43.08(8) . .
O13B Ba1 O12 Ti1 114.02(12) . .
O6 Ba1 O12 Ti1 -39.74(7) . .
O8 Ba1 O12 Ti1 156.94(5) . .
O2 Ba1 O12 Ti1 27.80(5) . .
O3A Ba1 O12 Ti1 92.39(8) . .
O9 Ba1 O12 Ti1 -172.46(6) . .
O10 Ba1 O12 Ti1 -92.27(7) . .
O11B Ba1 O12 Ti1 -126.31(12) . .
O7A Ba1 O12 Ti1 -101.86(12) . .
O1 Ba1 O12 Ti1 -37.98(4) . .
O5 Ba1 O12 Ba2 140.37(6) . 2_666
O13B Ba1 O12 Ba2 -148.69(12) . 2_666
O6 Ba1 O12 Ba2 57.55(6) . 2_666
O8 Ba1 O12 Ba2 -105.77(6) . 2_666
O2 Ba1 O12 Ba2 125.09(6) . 2_666
O3A Ba1 O12 Ba2 -170.31(7) . 2_666
O9 Ba1 O12 Ba2 -75.16(6) . 2_666
O10 Ba1 O12 Ba2 5.02(4) . 2_666
O11B Ba1 O12 Ba2 -29.01(12) . 2_666
O7A Ba1 O12 Ba2 -4.56(13) . 2_666
O1 Ba1 O12 Ba2 59.31(4) . 2_666
C52A O13A C51A C50 174.2(8) . .
Ba2 O13A C51A C50 -26.8(3) 2_666 .
O5 Ba1 O13B C51B 126.8(4) . .
O6 Ba1 O13B C51B 68.2(5) . .
O8 Ba1 O13B C51B -144.5(4) . .
O2 Ba1 O13B C51B 57.3(4) . .
O3A Ba1 O13B C51B 107.9(5) . .
O9 Ba1 O13B C51B -94.8(4) . .
O10 Ba1 O13B C51B -42.1(5) . .
O12 Ba1 O13B C51B -6.4(4) . .
O11B Ba1 O13B C51B -125.0(4) . .
O7A Ba1 O13B C51B -161.4(3) . .
O1 Ba1 O13B C51B 17.4(4) . .
O5 Ba1 O13B C52B -25.7(14) . .
O6 Ba1 O13B C52B -84.3(14) . .
O8 Ba1 O13B C52B 63.0(14) . .
O2 Ba1 O13B C52B -95.2(14) . .
O3A Ba1 O13B C52B -44.6(14) . .
O9 Ba1 O13B C52B 112.7(14) . .
O10 Ba1 O13B C52B 165.3(14) . .
O12 Ba1 O13B C52B -158.9(14) . .
O11B Ba1 O13B C52B 82.4(14) . .
O7A Ba1 O13B C52B 46.1(14) . .
O1 Ba1 O13B C52B -135.1(14) . .
C52B O13B C51B C50 -173.7(13) . .
Ba1 O13B C51B C50 32.0(5) . .
O4 Ba2 O14 C53 27.0(2) . .
O13A Ba2 O14 C53 -47.36(19) 2_666 .
O11A Ba2 O14 C53 102.4(2) . .
O2 Ba2 O14 C53 143.36(17) . .
O10 Ba2 O14 C53 166.3(2) 2_666 .
O6 Ba2 O14 C53 -91.49(19) . .
O12 Ba2 O14 C53 -113.07(19) 2_666 .
O3B Ba2 O14 C53 92.0(2) . .
O7B Ba2 O14 C53 -40.0(2) . .
O15 Ba2 O14 C53 24.16(17) . .
O1 Ba2 O14 C53 -153.91(18) . .
O4 Ba2 O15 C54 -169.57(17) . .
O13A Ba2 O15 C54 90.68(17) 2_666 .
O11A Ba2 O15 C54 -71.53(17) . .
O2 Ba2 O15 C54 -110.52(16) . .
O14 Ba2 O15 C54 8.02(15) . .
O10 Ba2 O15 C54 -35.24(17) 2_666 .
O6 Ba2 O15 C54 129.81(15) . .
O12 Ba2 O15 C54 56.72(17) 2_666 .
O3B Ba2 O15 C54 -94.80(19) . .
O7B Ba2 O15 C54 116.22(19) . .
O1 Ba2 O15 C54 17.5(3) . .
O4 Ba2 O15 C55 -14.99(18) . .
O13A Ba2 O15 C55 -114.7(2) 2_666 .
O11A Ba2 O15 C55 83.05(19) . .
O2 Ba2 O15 C55 44.1(2) . .
O14 Ba2 O15 C55 162.6(2) . .
O10 Ba2 O15 C55 119.34(18) 2_666 .
O6 Ba2 O15 C55 -75.61(19) . .
O12 Ba2 O15 C55 -148.70(18) 2_666 .
O3B Ba2 O15 C55 59.8(2) . .
O7B Ba2 O15 C55 -89.2(2) . .
O1 Ba2 O15 C55 172.10(16) . .
O2 Ti1 O16 C56A -125.8(8) . .
O6 Ti1 O16 C56A 53.7(8) 2_666 .
O10 Ti1 O16 C56A 144.1(8) 2_666 .
O12 Ti1 O16 C56A -35.6(8) . .
Ba2 Ti1 O16 C56A -170.5(8) . .
Ba1 Ti1 O16 C56A 97.6(8) 2_666 .
Ba2 Ti1 O16 C56A 10.1(8) 2_666 .
Ba1 Ti1 O16 C56A -82.3(8) . .
O2 Ti1 O16 C56B -82(2) . .
O6 Ti1 O16 C56B 97(2) 2_666 .
O10 Ti1 O16 C56B -172(2) 2_666 .
O12 Ti1 O16 C56B 8(2) . .
Ba2 Ti1 O16 C56B -127(2) . .
Ba1 Ti1 O16 C56B 141(2) 2_666 .
Ba2 Ti1 O16 C56B 54(2) 2_666 .
Ba1 Ti1 O16 C56B -39(2) . .
Ti1 O2 C1 C2A 73.6(2) . .
Ba2 O2 C1 C2A -163.67(17) . .
Ba1 O2 C1 C2A -51.5(2) . .
Ti1 O2 C1 C2B -75.8(3) . .
Ba2 O2 C1 C2B 46.9(3) . .
Ba1 O2 C1 C2B 159.0(3) . .
O3A C2A C1 O2 56.1(3) . .
O3A C2A C1 C2B -157.8(4) . .
O3B C2B C1 O2 -46.6(5) . .
O3B C2B C1 C2A 168.9(4) . .
Ba1 O5 C4 O4 6.8(5) . .
Ba1 O5 C4 C5 -178.0(2) . .
Ba2 O4 C4 O5 -0.6(3) . .
Ba2 O4 C4 C5 -175.87(13) . .
O5 C4 C5 C18 -95.1(2) . .
O4 C4 C5 C18 80.6(2) . .
O5 C4 C5 C6 144.5(2) . .
O4 C4 C5 C6 -39.8(3) . .
O5 C4 C5 C12 25.5(3) . .
O4 C4 C5 C12 -158.8(2) . .
C18 C5 C6 C11 43.7(3) . .
C12 C5 C6 C11 -80.2(2) . .
C4 C5 C6 C11 156.0(2) . .
C18 C5 C6 C7 -142.8(2) . .
C12 C5 C6 C7 93.3(3) . .
C4 C5 C6 C7 -30.5(3) . .
C11 C6 C7 C8 -1.9(4) . .
C5 C6 C7 C8 -175.6(2) . .
C6 C7 C8 C9 0.0(4) . .
C7 C8 C9 C10 1.6(4) . .
C8 C9 C10 C11 -1.1(4) . .
C7 C6 C11 C10 2.3(3) . .
C5 C6 C11 C10 176.1(2) . .
C9 C10 C11 C6 -0.8(4) . .
C18 C5 C12 C17 -39.9(3) . .
C6 C5 C12 C17 84.3(2) . .
C4 C5 C12 C17 -153.2(2) . .
C18 C5 C12 C13 146.4(2) . .
C6 C5 C12 C13 -89.4(2) . .
C4 C5 C12 C13 33.1(3) . .
C17 C12 C13 C14 1.3(3) . .
C5 C12 C13 C14 175.2(2) . .
C12 C13 C14 C15 -1.0(4) . .
C13 C14 C15 C16 0.2(4) . .
C14 C15 C16 C17 0.2(4) . .
C13 C12 C17 C16 -0.8(3) . .
C5 C12 C17 C16 -174.8(2) . .
C15 C16 C17 C12 0.1(4) . .
C6 C5 C18 C23 -158.0(2) . .
C12 C5 C18 C23 -38.3(3) . .
C4 C5 C18 C23 82.9(2) . .
C6 C5 C18 C19 31.7(3) . .
C12 C5 C18 C19 151.4(2) . .
C4 C5 C18 C19 -87.4(2) . .
C23 C18 C19 C20 1.8(4) . .
C5 C18 C19 C20 172.4(2) . .
C18 C19 C20 C21 -0.7(4) . .
C19 C20 C21 C22 -0.3(4) . .
C20 C21 C22 C23 0.1(5) . .
C21 C22 C23 C18 1.1(4) . .
C19 C18 C23 C22 -2.0(4) . .
C5 C18 C23 C22 -172.7(2) . .
Ti1 O6 C24 C25A -70.4(3) 2_666 .
Ba1 O6 C24 C25A 52.6(2) . .
Ba2 O6 C24 C25A 165.36(17) . .
Ti1 O6 C24 C25B 72.4(3) 2_666 .
Ba1 O6 C24 C25B -164.6(3) . .
Ba2 O6 C24 C25B -51.8(3) . .
O7A C25A C24 O6 -57.1(3) . .
O7A C25A C24 C25B 163.8(3) . .
O7B C25B C24 O6 56.9(5) . .
O7B C25B C24 C25A -163.4(4) . .
Ba1 O8 C27 O9 -7.9(2) . .
Ba1 O8 C27 C28 175.51(15) . .
Ba1 O9 C27 O8 7.8(2) . .
Ba1 O9 C27 C28 -175.61(16) . .
O5 Ba1 C27 O8 3.62(14) . .
O13B Ba1 C27 O8 -81.02(15) . .
O6 Ba1 C27 O8 93.93(14) . .
O2 Ba1 C27 O8 -85.78(14) . .
O3A Ba1 C27 O8 -64.25(13) . .
O9 Ba1 C27 O8 -172.5(2) . .
O10 Ba1 C27 O8 145.35(12) . .
O12 Ba1 C27 O8 -137.22(12) . .
O11B Ba1 C27 O8 94.15(16) . .
O7A Ba1 C27 O8 71.98(13) . .
O1 Ba1 C27 O8 -178.85(9) . .
O5 Ba1 C27 O9 176.13(13) . .
O13B Ba1 C27 O9 91.49(16) . .
O6 Ba1 C27 O9 -93.55(14) . .
O8 Ba1 C27 O9 172.5(2) . .
O2 Ba1 C27 O9 86.73(16) . .
O3A Ba1 C27 O9 108.26(15) . .
O10 Ba1 C27 O9 -42.13(14) . .
O12 Ba1 C27 O9 35.29(14) . .
O11B Ba1 C27 O9 -93.34(17) . .
O7A Ba1 C27 O9 -115.50(15) . .
O1 Ba1 C27 O9 -6.34(17) . .
O8 C27 C28 C29 -168.94(18) . .
O9 C27 C28 C29 14.3(3) . .
O8 C27 C28 C41 72.2(2) . .
O9 C27 C28 C41 -104.6(2) . .
O8 C27 C28 C35 -46.5(3) . .
O9 C27 C28 C35 136.8(2) . .
C41 C28 C29 C34 -12.8(3) . .
C35 C28 C29 C34 108.3(2) . .
C27 C28 C29 C34 -128.4(2) . .
C41 C28 C29 C30 171.62(19) . .
C35 C28 C29 C30 -67.3(2) . .
C27 C28 C29 C30 56.0(2) . .
C34 C29 C30 C31 -0.5(3) . .
C28 C29 C30 C31 175.3(2) . .
C29 C30 C31 C32 0.1(4) . .
C30 C31 C32 C33 0.5(4) . .
C31 C32 C33 C34 -0.7(4) . .
C32 C33 C34 C29 0.4(3) . .
C30 C29 C34 C33 0.2(3) . .
C28 C29 C34 C33 -175.4(2) . .
C29 C28 C35 C40 -10.5(3) . .
C41 C28 C35 C40 111.1(2) . .
C27 C28 C35 C40 -132.9(2) . .
C29 C28 C35 C36 173.54(19) . .
C41 C28 C35 C36 -64.8(2) . .
C27 C28 C35 C36 51.2(3) . .
C40 C35 C36 C37 2.2(3) . .
C28 C35 C36 C37 178.4(2) . .
C35 C36 C37 C38 -1.4(4) . .
C36 C37 C38 C39 -0.4(4) . .
C37 C38 C39 C40 1.3(4) . .
C38 C39 C40 C35 -0.5(4) . .
C36 C35 C40 C39 -1.3(3) . .
C28 C35 C40 C39 -177.4(2) . .
C29 C28 C41 C46 95.5(2) . .
C35 C28 C41 C46 -25.9(3) . .
C27 C28 C41 C46 -145.94(19) . .
C29 C28 C41 C42 -81.6(2) . .
C35 C28 C41 C42 157.02(19) . .
C27 C28 C41 C42 37.0(2) . .
C46 C41 C42 C43 1.4(3) . .
C28 C41 C42 C43 178.52(19) . .
C41 C42 C43 C44 -1.0(3) . .
C42 C43 C44 C45 -0.1(4) . .
C43 C44 C45 C46 0.7(3) . .
C42 C41 C46 C45 -0.8(3) . .
C28 C41 C46 C45 -177.87(19) . .
C44 C45 C46 C41 -0.3(3) . .
Ti1 O10 C47 C48A -70.6(2) 2_666 2_666
Ba2 O10 C47 C48A 50.3(2) 2_666 2_666
Ba1 O10 C47 C48A 167.42(16) . 2_666
Ti1 O10 C47 C48B 72.1(3) 2_666 .
Ba2 O10 C47 C48B -167.1(3) 2_666 .
Ba1 O10 C47 C48B -49.9(3) . .
O11B C48B C47 O10 57.0(5) . .
O11B C48B C47 C48A -163.7(3) . 2_666
Ti1 O12 C50 C51A 75.8(3) . .
Ba2 O12 C50 C51A -47.5(2) 2_666 .
Ba1 O12 C50 C51A -162.83(18) . .
Ti1 O12 C50 C51B -70.2(3) . .
Ba2 O12 C50 C51B 166.5(2) 2_666 .
Ba1 O12 C50 C51B 51.2(3) . .
O13A C51A C50 O12 50.4(3) . .
O13A C51A C50 C51B -172.0(3) . .
O13B C51B C50 O12 -56.1(5) . .
O13B C51B C50 C51A 165.5(3) . .
Ba2 O14 C53 C54 -52.9(3) . .
C55 O15 C54 C53 167.2(2) . .
Ba2 O15 C54 C53 -34.9(2) . .
O14 C53 C54 O15 54.8(3) . .
C56B O16 C56A C57 55(3) . .
Ti1 O16 C56A C57 -169.2(4) . .
C56A O16 C56B C57 -103(4) . .
Ti1 O16 C56B C57 171.6(11) . .
O16 C56B C57 O17 168.1(8) . .
O16 C56B C57 C56A 87(4) . .
C58 O17 C57 C56B 169.1(7) . .
C58 O17 C57 C56A -176.9(3) . .
O16 C56A C57 C56B -70(3) . .
O16 C56A C57 O17 -173.4(4) . .
C64A C59A C60A C61A 0.0 . .
C65A C59A C60A C61A -178.9(4) . .
C59A C60A C61A C62A 0.0 . .
C60A C61A C62A C63A 0.0 . .
C61A C62A C63A C64A 0.0 . .
C62A C63A C64A C59A 0.0 . .
C60A C59A C64A C63A 0.0 . .
C65A C59A C64A C63A 178.9(4) . .
C64B C59B C60B C61B 0.0 . .
C65B C59B C60B C61B -178.9(9) . .
C59B C60B C61B C62B 0.0 . .
C60B C61B C62B C63B 0.0 . .
C61B C62B C63B C64B 0.0 . .
C62B C63B C64B C59B 0.0 . .
C60B C59B C64B C63B 0.0 . .
C65B C59B C64B C63B 178.9(9) . .
C71A C66A C67A C68A 0.0 . .
C72A C66A C67A C68A -177.6(3) . .
C66A C67A C68A C69A 0.0 . .
C67A C68A C69A C70A 0.0 . .
C68A C69A C70A C71A 0.0 . .
C69A C70A C71A C66A 0.0 . .
C67A C66A C71A C70A 0.0 . .
C72A C66A C71A C70A 177.6(3) . .
C71B C66B C67B C68B 0.0 . .
C72B C66B C67B C68B -179.1(8) . .
C66B C67B C68B C69B 0.0 . .
C67B C68B C69B C70B 0.0 . .
C68B C69B C70B C71B 0.0 . .
C69B C70B C71B C66B 0.0 . .
C67B C66B C71B C70B 0.0 . .
C72B C66B C71B C70B 179.0(8) . .
