#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/92/1529219.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_1529219
loop_
_publ_author_name
'Golovnev, Nicolay'
'Molokeev, Maxim'
_publ_section_title
;
 Crystal structures of two barium 2-thiobarbiturate complexes
;
_journal_issue                   5
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              871
_journal_paper_doi               10.1134/S0022476614050114
_journal_volume                  55
_journal_year                    2014
_chemical_formula_moiety         'C8 H12 Ba N4 O7 S2, 2(H2 O)'
_chemical_formula_sum            'C8 H16 Ba N4 O9 S2'
_chemical_formula_weight         513.71
_chemical_name_systematic
; 
catena-(μ₄-2-thiobarbiturato-O,O,O',S)-(2-thiobarbiturato-O)-
(μ₂-aqua)-diaqua-barium 
;
_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                103.674(2)
_cell_angle_beta                 99.491(2)
_cell_angle_gamma                101.683(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1339(13)
_cell_length_b                   9.8527(14)
_cell_length_c                   10.0198(14)
_cell_measurement_temperature    296(2)
_cell_volume                     836.3(2)
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8191
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.758
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0358P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                3255
_reflns_number_total             4325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            BaHTBA2H2O5.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-P 1
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1529219
_cod_database_fobs_code          1529219
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 0.19320(3) 0.50196(4) 0.63919(3) 0.02340(10) Uani 1 1 d . . .
S1 S 0.16604(15) 0.69511(15) -0.05677(14) 0.0278(3) Uani 1 1 d . . .
O1A O 0.1247(4) 0.5612(4) 0.3783(4) 0.0305(9) Uani 1 1 d . . .
O2A O 0.5351(4) 0.4708(4) 0.1702(4) 0.0301(9) Uani 1 1 d . . .
N1A N 0.3562(4) 0.5710(5) 0.0745(4) 0.0232(9) Uani 1 1 d . . .
H1A H 0.4033 0.5735 0.0072 0.077(6) Uiso 1 1 calc R . .
N3A N 0.1580(5) 0.6151(5) 0.1764(4) 0.0227(9) Uani 1 1 d . . .
H3A H 0.0765 0.6463 0.1752 0.077(6) Uiso 1 1 calc R . .
C2A C 0.2299(5) 0.6226(5) 0.0709(5) 0.0213(11) Uani 1 1 d . . .
C4A C 0.2052(5) 0.5606(5) 0.2873(5) 0.0209(11) Uani 1 1 d . . .
C5A C 0.3381(6) 0.5106(6) 0.2874(5) 0.0253(12) Uani 1 1 d . . .
H5A H 0.3748 0.4747 0.3606 0.077(6) Uiso 1 1 calc R . .
C6A C 0.4153(6) 0.5137(6) 0.1805(5) 0.0244(11) Uani 1 1 d . . .
S2 S 0.16291(17) 0.09216(16) 1.18840(15) 0.0345(3) Uani 1 1 d . . .
O1B O 0.4757(4) 0.0302(4) 0.8331(4) 0.0384(10) Uani 1 1 d . . .
N1B N 0.1518(5) 0.2055(5) 0.9717(4) 0.0267(10) Uani 1 1 d . . .
H1B H 0.0845 0.2450 1.0045 0.077(6) Uiso 1 1 calc R . .
N3B N 0.3288(5) 0.0735(5) 0.9936(5) 0.0295(10) Uani 1 1 d . . .
H3B H 0.3760 0.0265 1.0406 0.077(6) Uiso 1 1 calc R . .
O2B O 0.1078(4) 0.3000(4) 0.7870(4) 0.0309(9) Uani 1 1 d . . .
C2B C 0.2178(6) 0.1268(5) 1.0453(5) 0.0240(11) Uani 1 1 d . . .
C4B C 0.3725(6) 0.0890(6) 0.8698(6) 0.0271(12) Uani 1 1 d . . .
C5B C 0.2964(6) 0.1683(6) 0.7968(6) 0.0275(12) Uani 1 1 d . . .
H5B H 0.3212 0.1814 0.7136 0.077(6) Uiso 1 1 calc R . .
C6B C 0.1849(5) 0.2271(5) 0.8470(5) 0.0222(11) Uani 1 1 d . . .
O1 O -0.0258(5) 0.2815(4) 0.3893(4) 0.0398(10) Uani 1 1 d D . .
H11 H -0.060(7) 0.201(4) 0.425(6) 0.077(6) Uiso 1 1 d D . .
H12 H 0.014(7) 0.240(6) 0.311(5) 0.077(6) Uiso 1 1 d D . .
O2 O 0.3347(5) 0.2961(5) 0.5108(4) 0.0426(11) Uani 1 1 d D . .
H21 H 0.436(3) 0.281(7) 0.521(6) 0.077(6) Uiso 1 1 d D . .
H22 H 0.288(6) 0.248(7) 0.414(2) 0.077(6) Uiso 1 1 d D . .
O3 O 0.3938(6) 0.7503(5) 0.6227(5) 0.0568(13) Uani 1 1 d D . .
H31 H 0.440(7) 0.811(5) 0.716(3) 0.077(6) Uiso 1 1 d D . .
H32 H 0.382(8) 0.818(5) 0.569(5) 0.077(6) Uiso 1 1 d D . .
O4 O 0.9075(6) 0.0895(5) 0.5471(5) 0.0584(13) Uani 1 1 d D . .
H41 H 0.967(5) 0.153(6) 0.636(3) 0.077(6) Uiso 1 1 d D . .
H42 H 0.804(3) 0.068(7) 0.560(6) 0.077(6) Uiso 1 1 d D . .
O5 O 0.6119(6) 0.0938(5) 0.6046(5) 0.0662(15) Uani 1 1 d D . .
H51 H 0.580(7) 0.059(6) 0.679(4) 0.077(6) Uiso 1 1 d D . .
H52 H 0.664(7) 0.193(2) 0.647(6) 0.077(6) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O2A Ba1 O2 73.10(11) 2_666 .
O2A Ba1 O3 75.52(13) 2_666 .
O2 Ba1 O3 98.68(14) . .
O2A Ba1 O1A 134.28(10) 2_666 .
O2 Ba1 O1A 87.75(11) . .
O3 Ba1 O1A 66.70(13) . .
O2A Ba1 O1A 139.38(10) 2_666 2_566
O2 Ba1 O1A 121.85(12) . 2_566
O3 Ba1 O1A 130.32(13) . 2_566
O1A Ba1 O1A 86.03(10) . 2_566
O2A Ba1 O2B 76.41(11) 2_666 .
O2 Ba1 O2B 83.07(12) . .
O3 Ba1 O2B 149.98(13) . .
O1A Ba1 O2B 143.15(11) . .
O1A Ba1 O2B 69.28(10) 2_566 .
O2A Ba1 O1 128.96(12) 2_666 2_566
O2 Ba1 O1 147.84(12) . 2_566
O3 Ba1 O1 70.44(14) . 2_566
O1A Ba1 O1 60.10(11) . 2_566
O1A Ba1 O1 59.94(12) 2_566 2_566
O2B Ba1 O1 121.77(11) . 2_566
O2A Ba1 O1 139.10(11) 2_666 .
O2 Ba1 O1 68.78(12) . .
O3 Ba1 O1 124.03(13) . .
O1A Ba1 O1 58.76(11) . .
O1A Ba1 O1 58.91(11) 2_566 .
O2B Ba1 O1 84.74(11) . .
O1 Ba1 O1 91.82(11) 2_566 .
O2A Ba1 S1 73.76(7) 2_666 1_556
O2 Ba1 S1 143.75(9) . 1_556
O3 Ba1 S1 86.86(11) . 1_556
O1A Ba1 S1 126.55(8) . 1_556
O1A Ba1 S1 76.98(8) 2_566 1_556
O2B Ba1 S1 75.25(8) . 1_556
O1 Ba1 S1 67.60(9) 2_566 1_556
O1 Ba1 S1 135.67(8) . 1_556
O2A Ba1 Ba1 175.16(8) 2_666 2_566
O2 Ba1 Ba1 109.51(9) . 2_566
O3 Ba1 Ba1 99.91(11) . 2_566
O1A Ba1 Ba1 43.02(7) . 2_566
O1A Ba1 Ba1 43.01(7) 2_566 2_566
O2B Ba1 Ba1 107.77(7) . 2_566
O1 Ba1 Ba1 46.88(9) 2_566 2_566
O1 Ba1 Ba1 44.94(7) . 2_566
S1 Ba1 Ba1 104.66(3) 1_556 2_566
C2A S1 Ba1 109.42(17) . 1_554
C4A O1A Ba1 127.9(3) . .
C4A O1A Ba1 133.3(3) . 2_566
Ba1 O1A Ba1 93.97(10) . 2_566
C6A O2A Ba1 134.1(3) . 2_666
C2A N1A C6A 124.3(4) . .
C2A N1A H1A 117.9 . .
C6A N1A H1A 117.9 . .
C2A N3A C4A 124.8(4) . .
C2A N3A H3A 117.6 . .
C4A N3A H3A 117.6 . .
N3A C2A N1A 116.3(4) . .
N3A C2A S1 121.2(4) . .
N1A C2A S1 122.5(4) . .
O1A C4A N3A 117.0(4) . .
O1A C4A C5A 126.3(4) . .
N3A C4A C5A 116.7(4) . .
C6A C5A C4A 120.9(5) . .
C6A C5A H5A 119.5 . .
C4A C5A H5A 119.5 . .
O2A C6A C5A 126.0(5) . .
O2A C6A N1A 117.0(4) . .
C5A C6A N1A 117.0(4) . .
C2B N1B C6B 124.5(4) . .
C2B N1B H1B 117.7 . .
C6B N1B H1B 117.7 . .
C2B N3B C4B 125.0(5) . .
C2B N3B H3B 117.5 . .
C4B N3B H3B 117.5 . .
C6B O2B Ba1 131.4(3) . .
N1B C2B N3B 115.4(5) . .
N1B C2B S2 122.6(4) . .
N3B C2B S2 121.9(4) . .
O1B C4B N3B 117.8(5) . .
O1B C4B C5B 125.7(5) . .
N3B C4B C5B 116.4(5) . .
C6B C5B C4B 120.6(5) . .
C6B C5B H5B 119.7 . .
C4B C5B H5B 119.7 . .
O2B C6B C5B 125.2(5) . .
O2B C6B N1B 116.9(4) . .
C5B C6B N1B 117.9(4) . .
Ba1 O1 Ba1 88.18(11) 2_566 .
Ba1 O1 H11 125(4) 2_566 .
Ba1 O1 H11 104(4) . .
Ba1 O1 H12 118(4) 2_566 .
Ba1 O1 H12 118(4) . .
H11 O1 H12 103(3) . .
Ba1 O2 H21 137(4) . .
Ba1 O2 H22 115(4) . .
H21 O2 H22 103(3) . .
Ba1 O3 H31 109(4) . .
Ba1 O3 H32 133(4) . .
H31 O3 H32 103(3) . .
H41 O4 H42 105(3) . .
H51 O5 H52 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O2A 2.794(3) 2_666
Ba1 O2 2.796(4) .
Ba1 O3 2.801(5) .
Ba1 O1A 2.810(3) .
Ba1 O1A 2.810(3) 2_566
Ba1 O2B 2.812(3) .
Ba1 O1 2.904(4) 2_566
Ba1 O1 3.001(4) .
Ba1 S1 3.2655(14) 1_556
Ba1 Ba1 4.1091(7) 2_566
S1 C2A 1.685(5) .
S1 Ba1 3.2655(14) 1_554
O1A C4A 1.263(5) .
O1A Ba1 2.810(3) 2_566
O2A C6A 1.261(6) .
O2A Ba1 2.794(3) 2_666
N1A C2A 1.350(6) .
N1A C6A 1.399(6) .
N1A H1A 0.8600 .
N3A C2A 1.343(6) .
N3A C4A 1.388(6) .
N3A H3A 0.8600 .
C4A C5A 1.399(6) .
C5A C6A 1.380(7) .
C5A H5A 0.9300 .
S2 C2B 1.680(5) .
O1B C4B 1.263(6) .
N1B C2B 1.350(6) .
N1B C6B 1.387(6) .
N1B H1B 0.8600 .
N3B C2B 1.353(6) .
N3B C4B 1.396(7) .
N3B H3B 0.8600 .
O2B C6B 1.281(5) .
C4B C5B 1.397(7) .
C5B C6B 1.377(7) .
C5B H5B 0.9300 .
O1 Ba1 2.904(4) 2_566
O1 H11 0.961(10) .
O1 H12 0.958(10) .
O2 H21 0.957(10) .
O2 H22 0.958(10) .
O3 H31 0.959(10) .
O3 H32 0.958(10) .
O4 H41 0.959(10) .
O4 H42 0.959(10) .
O5 H51 0.958(10) .
O5 H52 0.956(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O2A 0.86 1.93 2.767(5) 164 2_665
N1B H1B S1 0.86 2.58 3.419(5) 165 2_566
N3A H3A O2B 0.86 1.93 2.775(6) 166 2_566
N3B H3B O1B 0.86 1.96 2.793(6) 165 2_657
O1 H11 O4 0.96(5) 1.85(5) 2.778(6) 162(5) 1_455
O1 H12 S2 0.96(6) 2.45(6) 3.343(5) 156(5) 1_554
O2 H21 O3 0.96(3) 2.30(4) 3.068(7) 136(4) 2_666
O2 H22 S2 0.96(2) 2.36(4) 3.304(4) 170(6) 1_554
O3 H31 O1B 0.96(3) 2.13(5) 2.916(6) 139(4) 1_565
O3 H32 O5 0.96(5) 2.12(5) 3.033(7) 157(5) 2_666
O4 H41 O2B 0.96(4) 1.90(4) 2.843(6) 167(4) 1_655
O4 H42 O5 0.96(4) 1.93(3) 2.859(8) 161(6) 1_555
O5 H51 O1B 0.96(5) 1.99(5) 2.913(6) 163(6) 1_555
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2A Ba1 O1A C4A 28.1(5) 2_666 . . .
O2 Ba1 O1A C4A -35.5(4) . . . .
O3 Ba1 O1A C4A 64.9(4) . . . .
O1A Ba1 O1A C4A -157.7(5) 2_566 . . .
O2B Ba1 O1A C4A -110.8(4) . . . .
O1 Ba1 O1A C4A 145.0(4) 2_566 . . .
O1 Ba1 O1A C4A -101.9(4) . . . .
S1 Ba1 O1A C4A 131.8(4) 1_556 . . .
Ba1 Ba1 O1A C4A -157.7(5) 2_566 . . .
O2A Ba1 O1A Ba1 -174.26(11) 2_666 . . 2_566
O2 Ba1 O1A Ba1 122.15(13) . . . 2_566
O3 Ba1 O1A Ba1 -137.40(16) . . . 2_566
O1A Ba1 O1A Ba1 0.0 2_566 . . 2_566
O2B Ba1 O1A Ba1 46.8(2) . . . 2_566
O1 Ba1 O1A Ba1 -57.36(12) 2_566 . . 2_566
O1 Ba1 O1A Ba1 55.71(11) . . . 2_566
S1 Ba1 O1A Ba1 -70.57(12) 1_556 . . 2_566
C4A N3A C2A N1A 0.9(7) . . . .
C4A N3A C2A S1 -178.3(4) . . . .
C6A N1A C2A N3A -1.0(7) . . . .
C6A N1A C2A S1 178.2(4) . . . .
Ba1 S1 C2A N3A -139.5(4) 1_554 . . .
Ba1 S1 C2A N1A 41.4(5) 1_554 . . .
Ba1 O1A C4A N3A -170.3(3) . . . .
Ba1 O1A C4A N3A 41.1(7) 2_566 . . .
Ba1 O1A C4A C5A 9.5(7) . . . .
Ba1 O1A C4A C5A -139.1(4) 2_566 . . .
C2A N3A C4A O1A 179.9(5) . . . .
C2A N3A C4A C5A 0.1(7) . . . .
O1A C4A C5A C6A 179.1(5) . . . .
N3A C4A C5A C6A -1.1(7) . . . .
Ba1 O2A C6A C5A -42.7(8) 2_666 . . .
Ba1 O2A C6A N1A 136.7(4) 2_666 . . .
C4A C5A C6A O2A -179.6(5) . . . .
C4A C5A C6A N1A 1.0(7) . . . .
C2A N1A C6A O2A -179.4(5) . . . .
C2A N1A C6A C5A 0.1(7) . . . .
O2A Ba1 O2B C6B -28.9(4) 2_666 . . .
O2 Ba1 O2B C6B 45.4(4) . . . .
O3 Ba1 O2B C6B -50.0(5) . . . .
O1A Ba1 O2B C6B 122.2(4) . . . .
O1A Ba1 O2B C6B 173.3(4) 2_566 . . .
O1 Ba1 O2B C6B -156.5(4) 2_566 . . .
O1 Ba1 O2B C6B 114.6(4) . . . .
S1 Ba1 O2B C6B -105.3(4) 1_556 . . .
Ba1 Ba1 O2B C6B 153.7(4) 2_566 . . .
C6B N1B C2B N3B 3.5(7) . . . .
C6B N1B C2B S2 -174.6(4) . . . .
C4B N3B C2B N1B -3.0(8) . . . .
C4B N3B C2B S2 175.1(4) . . . .
C2B N3B C4B O1B -178.3(5) . . . .
C2B N3B C4B C5B 1.2(8) . . . .
O1B C4B C5B C6B 179.7(5) . . . .
N3B C4B C5B C6B 0.2(8) . . . .
Ba1 O2B C6B C5B -37.4(8) . . . .
Ba1 O2B C6B N1B 143.0(4) . . . .
C4B C5B C6B O2B -179.3(5) . . . .
C4B C5B C6B N1B 0.3(8) . . . .
C2B N1B C6B O2B 177.3(5) . . . .
C2B N1B C6B C5B -2.2(8) . . . .
O2A Ba1 O1 Ba1 -176.08(11) 2_666 . . 2_566
O2 Ba1 O1 Ba1 -153.66(15) . . . 2_566
O3 Ba1 O1 Ba1 -67.50(16) . . . 2_566
O1A Ba1 O1 Ba1 -52.93(10) . . . 2_566
O1A Ba1 O1 Ba1 52.80(10) 2_566 . . 2_566
O2B Ba1 O1 Ba1 121.74(11) . . . 2_566
O1 Ba1 O1 Ba1 0.0 2_566 . . 2_566
S1 Ba1 O1 Ba1 59.13(14) 1_556 . . 2_566
