#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:07:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180491 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216053.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_7216053
loop_
_publ_author_name
'Deng, Ting-Ting'
'Gao, Yan-E'
'Zhang, Li-Xia'
'Gu, Xiang-Yu'
'Tian, Han-Rui'
'Liu, Yi'
'Feng, Yun-Long'
'Cheng, Jian-Wen'
_publ_section_title
;
 Incorporating [GaB4O11(OH)]8− clusters to construct luminescent
 galloborate with open-framework layers
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5689
_journal_paper_doi               10.1039/c4ce00485j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'B4 Ba Ga H3 O10'
_chemical_formula_weight         413.32
_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                106.885(17)
_cell_angle_beta                 91.569(17)
_cell_angle_gamma                119.185(11)
_cell_formula_units_Z            2
_cell_length_a                   7.1080(14)
_cell_length_b                   7.1372(12)
_cell_length_c                   9.878(3)
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.20
_cell_volume                     409.99(18)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5706
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    8.099
_exptl_absorpt_correction_T_max  0.7932
_exptl_absorpt_correction_T_min  0.2942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                1505
_reflns_number_total             1828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00485j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7216052--7216053.cif.'
_cod_original_cell_volume        410.00(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216053
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
Ba Ba 0.58052(7) 0.79322(6) 0.70709(4) 0.01440(14) Uani 1 1 d .
Ga Ga 0.10876(12) 0.59013(11) 0.38242(7) 0.00956(18) Uani 1 1 d .
B1 B 0.0602(14) 1.1355(12) 0.6563(8) 0.0121(16) Uani 1 1 d .
B2 B 0.4386(13) 1.2496(11) 0.6448(8) 0.0094(14) Uani 1 1 d .
B3 B 0.2040(13) 0.9026(11) 0.7078(8) 0.0094(15) Uani 1 1 d .
B4 B 0.1271(14) 0.7390(13) 0.9094(9) 0.0153(17) Uani 1 1 d .
O1 O 0.0333(8) 0.9593(7) 0.6989(5) 0.0132(10) Uani 1 1 d .
OW1 O 0.6123(14) 0.6774(9) 0.9418(6) 0.052(2) Uani 1 1 d .
H1A H 0.5217 0.6755 1.0040 0.078 Uiso 1 1 d R
H1B H 0.7136 0.6408 0.9575 0.078 Uiso 1 1 d R
O2 O -0.1196(8) 1.1455(7) 0.6212(5) 0.0131(10) Uani 1 1 d .
O3 O 0.2685(8) 1.2975(7) 0.6449(5) 0.0130(10) Uani 1 1 d .
O4 O 0.6168(8) 1.3876(7) 0.6009(5) 0.0134(10) Uani 1 1 d .
O5 O 0.4110(8) 1.0684(7) 0.6793(5) 0.0122(10) Uani 1 1 d .
O6 O 0.1327(8) 0.6750(7) 0.6024(4) 0.0096(9) Uani 1 1 d .
O7 O 0.2569(8) 0.9085(7) 0.8542(5) 0.0151(11) Uani 1 1 d .
O8 O -0.0399(10) 0.5326(8) 0.8283(5) 0.0227(12) Uani 1 1 d .
O9 O 0.1870(10) 0.8037(8) 1.0576(5) 0.0246(13) Uani 1 1 d .
H9A H 0.1342 0.6894 1.0806 0.037 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Ga Ga 0.2307 1.6083 '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
OW1 Ba O9 72.72(16) . 2_677
OW1 Ba O2 131.65(19) . 1_655
O9 Ba O2 69.59(14) 2_677 1_655
OW1 Ba O5 126.30(19) . .
O9 Ba O5 74.28(15) 2_677 .
O2 Ba O5 69.79(13) 1_655 .
OW1 Ba O1 92.2(2) . 1_655
O9 Ba O1 74.31(16) 2_677 1_655
O2 Ba O1 49.23(12) 1_655 1_655
O5 Ba O1 117.78(13) . 1_655
OW1 Ba O4 74.42(17) . 1_545
O9 Ba O4 132.89(15) 2_677 1_545
O2 Ba O4 111.93(13) 1_655 1_545
O5 Ba O4 152.53(14) . 1_545
O1 Ba O4 74.20(13) 1_655 1_545
OW1 Ba O6 112.8(2) . .
O9 Ba O6 113.66(15) 2_677 .
O2 Ba O6 109.50(12) 1_655 .
O5 Ba O6 48.64(12) . .
O1 Ba O6 155.01(12) 1_655 .
O4 Ba O6 109.73(13) 1_545 .
OW1 Ba O4 144.41(15) . 2_676
O9 Ba O4 142.55(13) 2_677 2_676
O2 Ba O4 79.70(14) 1_655 2_676
O5 Ba O4 75.36(13) . 2_676
O1 Ba O4 101.60(14) 1_655 2_676
O4 Ba O4 78.03(13) 1_545 2_676
O6 Ba O4 57.05(13) . 2_676
OW1 Ba O3 69.13(16) . 1_545
O9 Ba O3 139.27(14) 2_677 1_545
O2 Ba O3 150.11(13) 1_655 1_545
O5 Ba O3 118.69(13) . 1_545
O1 Ba O3 120.29(12) 1_655 1_545
O4 Ba O3 46.47(13) 1_545 1_545
O6 Ba O3 70.24(12) . 1_545
O4 Ba O3 75.62(13) 2_676 1_545
OW1 Ba O7 82.5(2) . .
O9 Ba O7 70.64(16) 2_677 .
O2 Ba O7 111.36(12) 1_655 .
O5 Ba O7 46.73(12) . .
O1 Ba O7 144.54(13) 1_655 .
O4 Ba O7 136.09(12) 1_545 .
O6 Ba O7 47.16(12) . .
O4 Ba O7 102.87(13) 2_676 .
O3 Ba O7 90.57(12) 1_545 .
OW1 Ba B3 108.9(2) . .
O9 Ba B3 86.02(18) 2_677 .
O2 Ba B3 97.64(16) 1_655 .
O5 Ba B3 27.98(16) . .
O1 Ba B3 145.55(15) 1_655 .
O4 Ba B3 136.81(17) 1_545 .
O6 Ba B3 27.83(15) . .
O4 Ba B3 77.14(16) 2_676 .
O3 Ba B3 93.09(16) 1_545 .
O7 Ba B3 27.36(15) . .
OW1 Ba B1 111.9(2) . 1_655
O9 Ba B1 68.34(18) 2_677 1_655
O2 Ba B1 24.45(15) 1_655 1_655
O5 Ba B1 93.20(16) . 1_655
O1 Ba B1 24.90(15) 1_655 1_655
O4 Ba B1 94.46(16) 1_545 1_655
O6 Ba B1 133.36(15) . 1_655
O4 Ba B1 92.14(16) 2_676 1_655
O3 Ba B1 140.40(15) 1_545 1_655
O7 Ba B1 129.02(15) . 1_655
B3 Ba B1 121.17(18) . 1_655
O2 Ga O4 114.4(2) 2_576 2_676
O2 Ga O6 128.0(2) 2_576 2_566
O4 Ga O6 117.00(19) 2_676 2_566
O2 Ga O8 90.0(2) 2_576 2_566
O4 Ga O8 94.9(2) 2_676 2_566
O6 Ga O8 93.1(2) 2_566 2_566
O2 Ga O6 94.35(18) 2_576 .
O4 Ga O6 90.7(2) 2_676 .
O6 Ga O6 77.79(19) 2_566 .
O8 Ga O6 170.8(2) 2_566 .
O2 B1 O1 118.7(7) . .
O2 B1 O3 120.9(5) . .
O1 B1 O3 120.4(6) . .
O2 B1 Ba 57.9(3) . 1_455
O1 B1 Ba 61.2(4) . 1_455
O3 B1 Ba 175.1(5) . 1_455
O4 B2 O5 125.1(6) . .
O4 B2 O3 114.8(5) . .
O5 B2 O3 120.1(6) . .
O4 B2 Ba 60.1(3) . 1_565
O5 B2 Ba 156.3(5) . 1_565
O3 B2 Ba 62.4(3) . 1_565
O4 B2 Ba 59.0(3) . 2_676
O5 B2 Ba 118.2(4) . 2_676
O3 B2 Ba 88.4(4) . 2_676
Ba B2 Ba 84.86(15) 1_565 2_676
O1 B3 O7 110.0(5) . .
O1 B3 O5 112.2(5) . .
O7 B3 O5 106.1(5) . .
O1 B3 O6 110.9(6) . .
O7 B3 O6 109.8(5) . .
O5 B3 O6 107.6(5) . .
O1 B3 Ba 175.7(4) . .
O7 B3 Ba 73.9(3) . .
O5 B3 Ba 64.4(3) . .
O6 B3 Ba 68.6(3) . .
O8 B4 O9 122.6(6) . .
O8 B4 O7 123.6(7) . .
O9 B4 O7 113.8(6) . .
B1 O1 B3 123.0(6) . .
B1 O1 Ba 93.9(4) . 1_455
B3 O1 Ba 142.6(4) . 1_455
Ba OW1 H1A 120.0 . .
Ba OW1 H1B 120.0 . .
H1A OW1 H1B 120.0 . .
B1 O2 Ga 124.0(4) . 2_576
B1 O2 Ba 97.6(4) . 1_455
Ga O2 Ba 130.8(2) 2_576 1_455
B1 O3 B2 118.9(5) . .
B1 O3 Ba 144.7(4) . 1_565
B2 O3 Ba 92.8(4) . 1_565
B2 O4 Ga 126.6(4) . 2_676
B2 O4 Ba 96.3(4) . 1_565
Ga O4 Ba 121.3(2) 2_676 1_565
B2 O4 Ba 97.8(4) . 2_676
Ga O4 Ba 108.36(19) 2_676 2_676
Ba O4 Ba 101.97(13) 1_565 2_676
B2 O5 B3 123.9(5) . .
B2 O5 Ba 148.2(4) . .
B3 O5 Ba 87.6(3) . .
B3 O6 Ga 120.6(4) . 2_566
B3 O6 Ga 126.6(4) . .
Ga O6 Ga 102.21(19) 2_566 .
B3 O6 Ba 83.6(4) . .
Ga O6 Ba 119.13(18) 2_566 .
Ga O6 Ba 103.24(18) . .
B4 O7 B3 124.8(6) . .
B4 O7 Ba 108.9(4) . .
B3 O7 Ba 78.7(3) . .
B4 O8 Ga 125.4(5) . 2_566
B4 O9 Ba 137.7(4) . 2_677
B4 O9 H9A 109.5 . .
Ba O9 H9A 112.8 2_677 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba OW1 2.717(6) .
Ba O9 2.771(5) 2_677
Ba O2 2.774(4) 1_655
Ba O5 2.826(4) .
Ba O1 2.850(5) 1_655
Ba O4 2.920(4) 1_545
Ba O6 2.934(5) .
Ba O4 2.934(5) 2_676
Ba O3 2.970(4) 1_545
Ba O7 3.069(5) .
Ba B3 3.131(8) .
Ba B1 3.245(8) 1_655
Ga O2 1.862(4) 2_576
Ga O4 1.877(5) 2_676
Ga O6 1.887(4) 2_566
Ga O8 1.951(5) 2_566
Ga O6 2.057(4) .
B1 O2 1.355(9) .
B1 O1 1.369(8) .
B1 O3 1.399(9) .
B1 Ba 3.245(8) 1_455
B2 O4 1.351(9) .
B2 O5 1.356(7) .
B2 O3 1.408(8) .
B2 Ba 3.349(6) 1_565
B2 Ba 3.393(7) 2_676
B3 O1 1.462(8) .
B3 O7 1.468(8) .
B3 O5 1.470(9) .
B3 O6 1.471(8) .
B4 O8 1.333(9) .
B4 O9 1.386(9) .
B4 O7 1.391(9) .
O1 Ba 2.850(5) 1_455
OW1 H1A 0.8999 .
OW1 H1B 0.9000 .
O2 Ga 1.862(4) 2_576
O2 Ba 2.774(4) 1_455
O3 Ba 2.970(4) 1_565
O4 Ga 1.877(5) 2_676
O4 Ba 2.920(4) 1_565
O4 Ba 2.934(5) 2_676
O6 Ga 1.887(4) 2_566
O8 Ga 1.951(5) 2_566
O9 Ba 2.771(5) 2_677
O9 H9A 0.8200 .
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
OW1 H1B O8 0.90 2.48 3.226(11) 140.1 1_655
O9 H9A O8 0.82 1.90 2.705(6) 168.6 2_567
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
OW1 Ba B3 O1 173(6) . .
O9 Ba B3 O1 103(6) 2_677 .
O2 Ba B3 O1 34(6) 1_655 .
O5 Ba B3 O1 39(6) . .
O1 Ba B3 O1 48(6) 1_655 .
O4 Ba B3 O1 -100(6) 1_545 .
O6 Ba B3 O1 -84(6) . .
O4 Ba B3 O1 -44(6) 2_676 .
O3 Ba B3 O1 -118(6) 1_545 .
O7 Ba B3 O1 157(6) . .
B1 Ba B3 O1 41(6) 1_655 .
OW1 Ba B3 O7 16.3(4) . .
O9 Ba B3 O7 -53.9(3) 2_677 .
O2 Ba B3 O7 -122.7(3) 1_655 .
O5 Ba B3 O7 -117.3(5) . .
O1 Ba B3 O7 -108.4(4) 1_655 .
O4 Ba B3 O7 103.4(3) 1_545 .
O6 Ba B3 O7 119.4(5) . .
O4 Ba B3 O7 159.8(3) 2_676 .
O3 Ba B3 O7 85.3(3) 1_545 .
B1 Ba B3 O7 -115.6(3) 1_655 .
OW1 Ba B3 O5 133.6(3) . .
O9 Ba B3 O5 63.4(3) 2_677 .
O2 Ba B3 O5 -5.4(3) 1_655 .
O1 Ba B3 O5 8.9(5) 1_655 .
O4 Ba B3 O5 -139.3(3) 1_545 .
O6 Ba B3 O5 -123.3(5) . .
O4 Ba B3 O5 -82.9(3) 2_676 .
O3 Ba B3 O5 -157.4(3) 1_545 .
O7 Ba B3 O5 117.3(5) . .
B1 Ba B3 O5 1.7(4) 1_655 .
OW1 Ba B3 O6 -103.1(3) . .
O9 Ba B3 O6 -173.4(3) 2_677 .
O2 Ba B3 O6 117.9(3) 1_655 .
O5 Ba B3 O6 123.3(5) . .
O1 Ba B3 O6 132.1(3) 1_655 .
O4 Ba B3 O6 -16.0(4) 1_545 .
O4 Ba B3 O6 40.3(3) 2_676 .
O3 Ba B3 O6 -34.2(3) 1_545 .
O7 Ba B3 O6 -119.4(5) . .
B1 Ba B3 O6 125.0(3) 1_655 .
O2 B1 O1 B3 165.9(6) . .
O3 B1 O1 B3 -12.1(10) . .
Ba B1 O1 B3 173.2(6) 1_455 .
O2 B1 O1 Ba -7.3(6) . 1_455
O3 B1 O1 Ba 174.7(6) . 1_455
O7 B3 O1 B1 123.4(6) . .
O5 B3 O1 B1 5.4(9) . .
O6 B3 O1 B1 -115.0(6) . .
Ba B3 O1 B1 -33(6) . .
O7 B3 O1 Ba -67.9(8) . 1_455
O5 B3 O1 Ba 174.2(4) . 1_455
O6 B3 O1 Ba 53.8(8) . 1_455
Ba B3 O1 Ba 136(6) . 1_455
O1 B1 O2 Ga 160.0(5) . 2_576
O3 B1 O2 Ga -22.0(9) . 2_576
Ba B1 O2 Ga 152.4(5) 1_455 2_576
O1 B1 O2 Ba 7.6(7) . 1_455
O3 B1 O2 Ba -174.4(5) . 1_455
O2 B1 O3 B2 -163.4(6) . .
O1 B1 O3 B2 14.6(9) . .
Ba B1 O3 B2 122(5) 1_455 .
O2 B1 O3 Ba 45.2(11) . 1_565
O1 B1 O3 Ba -136.8(5) . 1_565
Ba B1 O3 Ba -30(6) 1_455 1_565
O4 B2 O3 B1 165.6(6) . .
O5 B2 O3 B1 -10.9(9) . .
Ba B2 O3 B1 -163.9(6) 1_565 .
Ba B2 O3 B1 111.1(5) 2_676 .
O4 B2 O3 Ba -30.5(6) . 1_565
O5 B2 O3 Ba 153.0(6) . 1_565
Ba B2 O3 Ba -85.01(15) 2_676 1_565
O5 B2 O4 Ga -15.4(10) . 2_676
O3 B2 O4 Ga 168.4(4) . 2_676
Ba B2 O4 Ga 137.1(5) 1_565 2_676
Ba B2 O4 Ga -119.9(5) 2_676 2_676
O5 B2 O4 Ba -152.5(6) . 1_565
O3 B2 O4 Ba 31.3(6) . 1_565
Ba B2 O4 Ba 103.05(18) 2_676 1_565
O5 B2 O4 Ba 104.5(7) . 2_676
O3 B2 O4 Ba -71.8(5) . 2_676
Ba B2 O4 Ba -103.05(19) 1_565 2_676
O4 B2 O5 B3 -171.4(6) . .
O3 B2 O5 B3 4.7(10) . .
Ba B2 O5 B3 93.9(13) 1_565 .
Ba B2 O5 B3 -101.2(6) 2_676 .
O4 B2 O5 Ba -0.3(13) . .
O3 B2 O5 Ba 175.8(4) . .
Ba B2 O5 Ba -95.0(13) 1_565 .
Ba B2 O5 Ba 69.9(9) 2_676 .
O1 B3 O5 B2 -1.8(9) . .
O7 B3 O5 B2 -122.0(6) . .
O6 B3 O5 B2 120.5(6) . .
Ba B3 O5 B2 175.3(6) . .
O1 B3 O5 Ba -177.1(5) . .
O7 B3 O5 Ba 62.7(4) . .
O6 B3 O5 Ba -54.8(4) . .
OW1 Ba O5 B2 129.2(8) . .
O9 Ba O5 B2 75.3(8) 2_677 .
O2 Ba O5 B2 1.7(8) 1_655 .
O1 Ba O5 B2 13.0(8) 1_655 .
O4 Ba O5 B2 -97.2(8) 1_545 .
O6 Ba O5 B2 -141.3(8) . .
O4 Ba O5 B2 -82.5(8) 2_676 .
O3 Ba O5 B2 -146.7(8) 1_545 .
O7 Ba O5 B2 153.3(9) . .
B3 Ba O5 B2 -172.6(10) . .
B1 Ba O5 B2 8.9(8) 1_655 .
OW1 Ba O5 B3 -58.2(4) . .
O9 Ba O5 B3 -112.1(4) 2_677 .
O2 Ba O5 B3 174.3(4) 1_655 .
O1 Ba O5 B3 -174.3(3) 1_655 .
O4 Ba O5 B3 75.4(4) 1_545 .
O6 Ba O5 B3 31.3(3) . .
O4 Ba O5 B3 90.1(3) 2_676 .
O3 Ba O5 B3 25.9(4) 1_545 .
O7 Ba O5 B3 -34.1(3) . .
B1 Ba O5 B3 -178.5(4) 1_655 .
O1 B3 O6 Ga -64.4(6) . 2_566
O7 B3 O6 Ga 57.4(7) . 2_566
O5 B3 O6 Ga 172.5(3) . 2_566
Ba B3 O6 Ga 120.2(3) . 2_566
O1 B3 O6 Ga 73.7(7) . .
O7 B3 O6 Ga -164.5(4) . .
O5 B3 O6 Ga -49.4(7) . .
Ba B3 O6 Ga -101.7(4) . .
O1 B3 O6 Ba 175.4(5) . .
O7 B3 O6 Ba -62.8(5) . .
O5 B3 O6 Ba 52.3(4) . .
O2 Ga O6 B3 -16.0(5) 2_576 .
O4 Ga O6 B3 98.5(5) 2_676 .
O6 Ga O6 B3 -144.0(6) 2_566 .
O8 Ga O6 B3 -133.7(12) 2_566 .
O2 Ga O6 Ga 127.9(2) 2_576 2_566
O4 Ga O6 Ga -117.5(2) 2_676 2_566
O6 Ga O6 Ga 0.0 2_566 2_566
O8 Ga O6 Ga 10.3(14) 2_566 2_566
O2 Ga O6 Ba -107.83(18) 2_576 .
O4 Ga O6 Ba 6.73(16) 2_676 .
O6 Ga O6 Ba 124.2(2) 2_566 .
O8 Ga O6 Ba 134.5(13) 2_566 .
OW1 Ba O6 B3 87.6(3) . .
O9 Ba O6 B3 7.2(4) 2_677 .
O2 Ba O6 B3 -68.4(3) 1_655 .
O5 Ba O6 B3 -31.5(3) . .
O1 Ba O6 B3 -96.7(4) 1_655 .
O4 Ba O6 B3 168.4(3) 1_545 .
O4 Ba O6 B3 -131.3(3) 2_676 .
O3 Ba O6 B3 143.4(3) 1_545 .
O7 Ba O6 B3 33.1(3) . .
B1 Ba O6 B3 -74.7(4) 1_655 .
OW1 Ba O6 Ga -34.0(3) . 2_566
O9 Ba O6 Ga -114.3(2) 2_677 2_566
O2 Ba O6 Ga 170.10(19) 1_655 2_566
O5 Ba O6 Ga -153.1(3) . 2_566
O1 Ba O6 Ga 141.7(2) 1_655 2_566
O4 Ba O6 Ga 46.9(2) 1_545 2_566
O4 Ba O6 Ga 107.2(2) 2_676 2_566
O3 Ba O6 Ga 21.88(19) 1_545 2_566
O7 Ba O6 Ga -88.5(2) . 2_566
B3 Ba O6 Ga -121.5(4) . 2_566
B1 Ba O6 Ga 163.8(2) 1_655 2_566
OW1 Ba O6 Ga -146.29(17) . .
O9 Ba O6 Ga 133.37(15) 2_677 .
O2 Ba O6 Ga 57.78(18) 1_655 .
O5 Ba O6 Ga 94.62(19) . .
O1 Ba O6 Ga 29.4(3) 1_655 .
O4 Ba O6 Ga -65.45(17) 1_545 .
O4 Ba O6 Ga -5.12(12) 2_676 .
O3 Ba O6 Ga -90.44(16) 1_545 .
O7 Ba O6 Ga 159.2(2) . .
B3 Ba O6 Ga 126.1(4) . .
B1 Ba O6 Ga 51.4(3) 1_655 .
O8 B4 O7 B3 12.5(11) . .
O9 B4 O7 B3 -167.5(6) . .
O8 B4 O7 Ba -76.6(8) . .
O9 B4 O7 Ba 103.4(6) . .
O1 B3 O7 B4 76.5(7) . .
O5 B3 O7 B4 -161.8(6) . .
O6 B3 O7 B4 -45.8(9) . .
Ba B3 O7 B4 -105.3(6) . .
O1 B3 O7 Ba -178.2(5) . .
O5 B3 O7 Ba -56.5(4) . .
O6 B3 O7 Ba 59.5(5) . .
OW1 Ba O7 B4 -41.4(5) . .
O9 Ba O7 B4 -115.6(5) 2_677 .
O2 Ba O7 B4 -173.3(4) 1_655 .
O5 Ba O7 B4 158.0(5) . .
O1 Ba O7 B4 -124.6(4) 1_655 .
O4 Ba O7 B4 16.8(5) 1_545 .
O6 Ba O7 B4 89.4(5) . .
O4 Ba O7 B4 102.8(4) 2_676 .
O3 Ba O7 B4 27.5(5) 1_545 .
B3 Ba O7 B4 123.1(6) . .
B1 Ba O7 B4 -153.6(4) 1_655 .
OW1 Ba O7 B3 -164.5(4) . .
O9 Ba O7 B3 121.3(3) 2_677 .
O2 Ba O7 B3 63.6(3) 1_655 .
O5 Ba O7 B3 34.9(3) . .
O1 Ba O7 B3 112.3(4) 1_655 .
O4 Ba O7 B3 -106.3(3) 1_545 .
O6 Ba O7 B3 -33.7(3) . .
O4 Ba O7 B3 -20.3(3) 2_676 .
O3 Ba O7 B3 -95.6(3) 1_545 .
B1 Ba O7 B3 83.3(4) 1_655 .
O9 B4 O8 Ga -170.2(5) . 2_566
O7 B4 O8 Ga 9.8(11) . 2_566
O8 B4 O9 Ba -159.4(5) . 2_677
O7 B4 O9 Ba 20.6(11) . 2_677
