# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

data_a
#==========================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name         'Dr. Jiang-Gao Mao'
_publ_contact_author_address
;
 	Fujian Institute of Research  
        on the Structure of Matter,
        Chinese Academy of Sciences,
        Fuzhou, Fujian 350002, 
	P.R.China
;
_publ_contact_author_phone       '0086-0591-83704836'
_publ_contact_author_fax         '0086-0591-83704836'
_publ_contact_author_email       'mjg@fjirsm.ac.cn'
   
_publ_requested_journal           RSC Advances
_publ_requested_coeditor_name     ?

_publ_contact_letter              ?
#==============================================================================

# 2. TITLE AND AUTHOR LIST

_publ_section_title
;
��-BaGa[B4O8(OH)](H2O) and Ba4Ga[B10O18(OH)5](H2O): New Barium Galloborates Featuring Unusual [B4O8(OH)]5- and [B10O18(OH)5]11- Clusters 
;
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
 _publ_author_name
 _publ_author_address
 
 	'Hui Yang'
  
; 	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;  	
	
                 'Chun-Li Hu'

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;	

   	' Jun-Ling Song '

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;	
                 
           	'Jiang-Gao Mao'

;   	The State Key Laboratory of Structural Chemistry,
  	Fujian Institute of Research on the Structure of Matter,
   	the Chinese Academy of Sciences, 
   	Fuzhou, Fujian, 350002, P.R.China
;

       
#==============================================================================
  
 


data_1
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 ' B4 Ba Ga H3 O10' 
_chemical_formula_weight          413.32 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'B'  'B'   0.0013   0.0007 
 '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' 
 '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' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M     P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    7.0811(6) 
_cell_length_b                    7.1144(7) 
_cell_length_c                    9.8431(8) 
_cell_angle_alpha                 106.946(8) 
_cell_angle_beta                  91.245(7) 
_cell_angle_gamma                 119.145(9) 
_cell_volume                      406.26(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used      1868 
_cell_measurement_theta_min       3.3524 
_cell_measurement_theta_max       26.3103 
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.22
_exptl_crystal_size_min           0.06  
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.379 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              380 
_exptl_absorpt_coefficient_mu     8.174 
_exptl_absorpt_correction_type    'multi-scan'  
_exptl_absorpt_correction_T_min   0.48699 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2730 
_diffrn_reflns_av_R_equivalents   0.0481 
_diffrn_reflns_av_sigmaI/netI     0.0542 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          3.36 
_diffrn_reflns_theta_max          26.37 
_reflns_number_total              1654 
_reflns_number_gt                 1539 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0504P)²+0.6330P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1654 
_refine_ls_number_parameters      145 
_refine_ls_number_restraints      12 
_refine_ls_R_factor_all           0.0425 
_refine_ls_R_factor_gt            0.0386 
_refine_ls_wR_factor_ref          0.0982 
_refine_ls_wR_factor_gt           0.0922 
_refine_ls_goodness_of_fit_ref    1.111 
_refine_ls_restrained_S_all       1.112 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
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 0.92110(6) 0.70641(6) 0.29276(4) 0.01159(16) Uani 1 1 d . . . 
Ga1 Ga 0.60897(11) 1.08973(12) 0.38169(8) 0.0094(2) Uani 1 1 d . . . 
B2 B 0.2991(12) 0.6005(13) 0.2935(9) 0.0118(15) Uani 1 1 d . . . 
B4 B 0.4414(12) 0.3649(13) 0.3440(9) 0.0121(15) Uani 1 1 d . . . 
B3 B 0.0627(12) 0.2505(12) 0.3543(8) 0.0105(14) Uani 1 1 d . . . 
B1 B 0.3716(12) 0.7607(13) 0.0900(9) 0.0112(14) Uani 1 1 d . . . 
O4 O 0.4699(7) 0.5419(8) 0.3030(5) 0.0129(10) Uani 1 1 d U . . 
O7 O 0.6200(7) 0.3546(8) 0.3792(5) 0.0128(10) Uani 1 1 d . . . 
O6 O 0.2338(7) 0.2024(8) 0.3560(6) 0.0146(10) Uani 1 1 d . . . 
O9 O -0.1181(7) 0.1107(7) 0.3990(5) 0.0103(9) Uani 1 1 d U . . 
O5 O 0.0886(7) 0.4306(7) 0.3201(5) 0.0119(10) Uani 1 1 d . . . 
O8 O 0.3676(7) 0.8252(7) 0.3979(5) 0.0107(9) Uani 1 1 d . . . 
O3 O 0.2473(7) 0.5919(7) 0.1458(5) 0.0161(11) Uani 1 1 d . . . 
O1 O 0.3135(8) 0.6958(8) -0.0576(6) 0.0206(11) Uani 1 1 d . . . 
H8A H 0.3664 0.8103 -0.0810 0.025 Uiso 1 1 calc R . . 
O2 O 0.5389(8) 0.9678(8) 0.1725(5) 0.0205(11) Uani 1 1 d . . . 
O1W O 0.8939(13) 0.8211(11) 0.0578(7) 0.053(2) Uani 1 1 d . . . 
H1WA H 0.8291 0.7005 -0.0170 0.080 Uiso 1 1 d R . . 
H1WB H 0.8205 0.8880 0.0693 0.080 Uiso 1 1 d R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ba1 O1W 2.699(6) . ? 
Ba1 O1 2.766(5) 2_665 ? 
Ba1 O7 2.767(4) . ? 
Ba1 O5 2.809(4) 1_655 ? 
Ba1 O4 2.833(4) . ? 
Ba1 O9 2.912(4) 1_665 ? 
Ba1 O8 2.920(4) 1_655 ? 
Ba1 O9 2.931(5) 2_666 ? 
Ba1 O6 2.965(4) 1_665 ? 
Ba1 O3 3.063(5) 1_655 ? 
Ba1 B2 3.114(7) 1_655 ? 
Ba1 B4 3.232(7) . ? 
Ga1 O7 1.855(4) 1_565 ? 
Ga1 O9 1.865(4) 1_665 ? 
Ga1 O8 1.882(4) . ? 
Ga1 O2 1.932(5) . ? 
Ga1 O8 2.055(5) 2_676 ? 
B2 O8 1.453(9) . ? 
B2 O4 1.468(9) . ? 
B2 O3 1.469(9) . ? 
B2 O5 1.483(8) . ? 
B2 Ba1 3.114(7) 1_455 ? 
B4 O7 1.346(9) . ? 
B4 O4 1.356(9) . ? 
B4 O6 1.394(8) . ? 
B3 O5 1.347(8) . ? 
B3 O9 1.364(8) . ? 
B3 O6 1.411(8) . ? 
B3 Ba1 3.344(7) 1_445 ? 
B3 Ba1 3.392(8) 2_666 ? 
B1 O2 1.339(9) . ? 
B1 O1 1.375(9) . ? 
B1 O3 1.376(8) . ? 
O7 Ga1 1.855(4) 1_545 ? 
O6 Ba1 2.965(4) 1_445 ? 
O9 Ga1 1.865(4) 1_445 ? 
O9 Ba1 2.912(4) 1_445 ? 
O9 Ba1 2.931(5) 2_666 ? 
O5 Ba1 2.809(4) 1_455 ? 
O8 Ga1 2.055(5) 2_676 ? 
O8 Ba1 2.920(4) 1_455 ? 
O3 Ba1 3.063(5) 1_455 ? 
O1 Ba1 2.766(5) 2_665 ? 
O1 H8A 0.8200 . ? 
O1W H1WA 0.8499 . ? 
O1W H1WB 0.8501 . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1W Ba1 O1 72.38(17) . 2_665 ? 
O1W Ba1 O7 131.82(19) . . ? 
O1 Ba1 O7 69.48(15) 2_665 . ? 
O1W Ba1 O5 125.8(2) . 1_655 ? 
O1 Ba1 O5 74.64(15) 2_665 1_655 ? 
O7 Ba1 O5 69.73(12) . 1_655 ? 
O1W Ba1 O4 92.9(2) . . ? 
O1 Ba1 O4 73.99(15) 2_665 . ? 
O7 Ba1 O4 48.98(13) . . ? 
O5 Ba1 O4 117.51(13) 1_655 . ? 
O1W Ba1 O9 74.95(18) . 1_665 ? 
O1 Ba1 O9 132.25(14) 2_665 1_665 ? 
O7 Ba1 O9 111.59(13) . 1_665 ? 
O5 Ba1 O9 152.73(14) 1_655 1_665 ? 
O4 Ba1 O9 73.90(12) . 1_665 ? 
O1W Ba1 O8 112.4(2) . 1_655 ? 
O1 Ba1 O8 114.47(14) 2_665 1_655 ? 
O7 Ba1 O8 109.60(12) . 1_655 ? 
O5 Ba1 O8 48.97(12) 1_655 1_655 ? 
O4 Ba1 O8 154.63(13) . 1_655 ? 
O9 Ba1 O8 109.73(12) 1_665 1_655 ? 
O1W Ba1 O9 144.22(16) . 2_666 ? 
O1 Ba1 O9 143.06(13) 2_665 2_666 ? 
O7 Ba1 O9 80.00(13) . 2_666 ? 
O5 Ba1 O9 75.61(13) 1_655 2_666 ? 
O4 Ba1 O9 101.46(13) . 2_666 ? 
O9 Ba1 O9 77.85(13) 1_665 2_666 ? 
O8 Ba1 O9 56.76(12) 1_655 2_666 ? 
O1W Ba1 O6 69.45(17) . 1_665 ? 
O1 Ba1 O6 139.58(15) 2_665 1_665 ? 
O7 Ba1 O6 149.83(15) . 1_665 ? 
O5 Ba1 O6 118.73(13) 1_655 1_665 ? 
O4 Ba1 O6 120.33(13) . 1_665 ? 
O9 Ba1 O6 46.74(12) 1_665 1_665 ? 
O8 Ba1 O6 69.93(12) 1_655 1_665 ? 
O9 Ba1 O6 75.02(13) 2_666 1_665 ? 
O1W Ba1 O3 82.0(2) . 1_655 ? 
O1 Ba1 O3 71.33(14) 2_665 1_655 ? 
O7 Ba1 O3 111.54(12) . 1_655 ? 
O5 Ba1 O3 46.84(12) 1_655 1_655 ? 
O4 Ba1 O3 144.87(13) . 1_655 ? 
O9 Ba1 O3 136.24(11) 1_665 1_655 ? 
O8 Ba1 O3 47.26(13) 1_655 1_655 ? 
O9 Ba1 O3 102.73(12) 2_666 1_655 ? 
O6 Ba1 O3 90.49(12) 1_665 1_655 ? 
O1W Ba1 B2 108.4(2) . 1_655 ? 
O1 Ba1 B2 87.03(18) 2_665 1_655 ? 
O7 Ba1 B2 97.95(16) . 1_655 ? 
O5 Ba1 B2 28.40(15) 1_655 1_655 ? 
O4 Ba1 B2 145.78(16) . 1_655 ? 
O9 Ba1 B2 136.61(17) 1_665 1_655 ? 
O8 Ba1 B2 27.62(17) 1_655 1_655 ? 
O9 Ba1 B2 76.84(17) 2_666 1_655 ? 
O6 Ba1 B2 92.62(16) 1_665 1_655 ? 
O3 Ba1 B2 27.50(17) 1_655 1_655 ? 
O1W Ba1 B4 112.2(2) . . ? 
O1 Ba1 B4 67.94(17) 2_665 . ? 
O7 Ba1 B4 24.38(17) . . ? 
O5 Ba1 B4 93.05(16) 1_655 . ? 
O4 Ba1 B4 24.74(17) . . ? 
O9 Ba1 B4 94.20(16) 1_665 . ? 
O8 Ba1 B4 133.39(17) 1_655 . ? 
O9 Ba1 B4 92.43(17) 2_666 . ? 
O6 Ba1 B4 140.36(16) 1_665 . ? 
O3 Ba1 B4 129.14(15) 1_655 . ? 
B2 Ba1 B4 121.45(19) 1_655 . ? 
O7 Ga1 O9 114.67(19) 1_565 1_665 ? 
O7 Ga1 O8 127.93(19) 1_565 . ? 
O9 Ga1 O8 116.66(19) 1_665 . ? 
O7 Ga1 O2 90.1(2) 1_565 . ? 
O9 Ga1 O2 95.8(2) 1_665 . ? 
O8 Ga1 O2 93.0(2) . . ? 
O7 Ga1 O8 93.99(19) 1_565 2_676 ? 
O9 Ga1 O8 90.26(19) 1_665 2_676 ? 
O8 Ga1 O8 77.7(2) . 2_676 ? 
O2 Ga1 O8 170.48(18) . 2_676 ? 
O8 B2 O4 111.3(6) . . ? 
O8 B2 O3 110.6(5) . . ? 
O4 B2 O3 109.7(6) . . ? 
O8 B2 O5 108.1(6) . . ? 
O4 B2 O5 111.7(5) . . ? 
O3 B2 O5 105.3(5) . . ? 
O8 B2 Ba1 68.8(3) . 1_455 ? 
O4 B2 Ba1 175.2(5) . 1_455 ? 
O3 B2 Ba1 74.3(3) . 1_455 ? 
O5 B2 Ba1 64.3(3) . 1_455 ? 
O7 B4 O4 118.5(6) . . ? 
O7 B4 O6 120.3(6) . . ? 
O4 B4 O6 121.1(6) . . ? 
O7 B4 Ba1 58.1(3) . . ? 
O4 B4 Ba1 61.0(3) . . ? 
O6 B4 Ba1 175.0(5) . . ? 
O5 B3 O9 124.6(6) . . ? 
O5 B3 O6 121.0(6) . . ? 
O9 B3 O6 114.3(6) . . ? 
O5 B3 Ba1 156.4(5) . 1_445 ? 
O9 B3 Ba1 60.0(3) . 1_445 ? 
O6 B3 Ba1 62.3(3) . 1_445 ? 
O5 B3 Ba1 117.9(5) . 2_666 ? 
O9 B3 Ba1 58.9(3) . 2_666 ? 
O6 B3 Ba1 87.8(4) . 2_666 ? 
Ba1 B3 Ba1 84.88(17) 1_445 2_666 ? 
O2 B1 O1 123.2(6) . . ? 
O2 B1 O3 122.6(7) . . ? 
O1 B1 O3 114.2(6) . . ? 
B4 O4 B2 123.3(5) . . ? 
B4 O4 Ba1 94.3(4) . . ? 
B2 O4 Ba1 142.0(4) . . ? 
B4 O7 Ga1 124.0(4) . 1_545 ? 
B4 O7 Ba1 97.5(4) . . ? 
Ga1 O7 Ba1 130.6(2) 1_545 . ? 
B4 O6 B3 118.2(5) . . ? 
B4 O6 Ba1 145.0(4) . 1_445 ? 
B3 O6 Ba1 92.7(3) . 1_445 ? 
B3 O9 Ga1 126.2(4) . 1_445 ? 
B3 O9 Ba1 96.1(4) . 1_445 ? 
Ga1 O9 Ba1 121.6(2) 1_445 1_445 ? 
B3 O9 Ba1 97.6(4) . 2_666 ? 
Ga1 O9 Ba1 108.70(19) 1_445 2_666 ? 
Ba1 O9 Ba1 102.15(13) 1_445 2_666 ? 
B3 O5 B2 123.5(5) . . ? 
B3 O5 Ba1 148.9(4) . 1_455 ? 
B2 O5 Ba1 87.3(3) . 1_455 ? 
B2 O8 Ga1 120.1(4) . . ? 
B2 O8 Ga1 126.7(4) . 2_676 ? 
Ga1 O8 Ga1 102.3(2) . 2_676 ? 
B2 O8 Ba1 83.6(3) . 1_455 ? 
Ga1 O8 Ba1 119.08(18) . 1_455 ? 
Ga1 O8 Ba1 103.59(17) 2_676 1_455 ? 
B1 O3 B2 125.2(5) . . ? 
B1 O3 Ba1 107.7(4) . 1_455 ? 
B2 O3 Ba1 78.2(4) . 1_455 ? 
B1 O1 Ba1 138.0(4) . 2_665 ? 
B1 O1 H8A 109.5 . . ? 
Ba1 O1 H8A 112.6 2_665 . ? 
B1 O2 Ga1 126.3(4) . . ? 
Ba1 O1W H1WA 109.5 . . ? 
Ba1 O1W H1WB 109.0 . . ? 
H1WA O1W H1WB 109.5 . . ? 
 
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 
O1 H8A O2  0.82 1.89 2.700(7) 168.7 2_675 
O1W H1WA O3  0.85 1.89 2.696(8) 158.2 2_665 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              26.37 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    1.817 
_refine_diff_density_min   -1.663 
_refine_diff_density_rms    0.257 







#===end 
 
data_2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 ' B10 Ba4 Ga H7 O24' 
_chemical_formula_weight          1118.24 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'B'  'B'   0.0013   0.0007 
 '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' 
 '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' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    Cc 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x, -y, z+1/2' 
 'x+1/2, y+1/2, z' 
 'x+1/2, -y+1/2, z+1/2' 
 
_cell_length_a                    7.0097(3) 
_cell_length_b                    12.2089(5) 
_cell_length_c                    22.5507(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.798(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      1916.34(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     10849 
_cell_measurement_theta_min       3.3510 
_cell_measurement_theta_max       29.5330 
 
_exptl_crystal_description        Block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.20  
_exptl_crystal_size_min           0.06 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.876 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2016 
_exptl_absorpt_coefficient_mu     9.612 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.66882 
_exptl_absorpt_correction_T_max   1.00000  
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16301 
_diffrn_reflns_av_R_equivalents   0.0506 
_diffrn_reflns_av_sigmaI/netI     0.0431 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        29 
_diffrn_reflns_theta_min          3.34 
_diffrn_reflns_theta_max          27.90 
_reflns_number_total              4422 
_reflns_number_gt                 4325 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0096P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00086(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.027(13) 
_refine_ls_number_reflns          4422 
_refine_ls_number_parameters      353 
_refine_ls_number_restraints      32 
_refine_ls_R_factor_all           0.0221 
_refine_ls_R_factor_gt            0.0212 
_refine_ls_wR_factor_ref          0.0418 
_refine_ls_wR_factor_gt           0.0414 
_refine_ls_goodness_of_fit_ref    1.017 
_refine_ls_restrained_S_all       1.016 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 0.19767(4) 0.58112(3) 0.427697(13) 0.00973(8) Uani 1 1 d . . . 
Ba2 Ba 0.68208(4) 0.42405(3) 0.318302(14) 0.01135(8) Uani 1 1 d . . . 
Ba3 Ba 0.09834(4) 0.70037(3) 0.064041(13) 0.00703(7) Uani 1 1 d . . . 
Ba4 Ba 0.66862(4) 0.74033(3) 0.194529(14) 0.01102(8) Uani 1 1 d . . . 
Ga1 Ga 0.60802(8) 0.46749(5) 0.54158(2) 0.00709(12) Uani 1 1 d . . . 
B1 B 0.6862(8) 0.5951(5) 0.4405(2) 0.0071(12) Uani 1 1 d . . . 
B2 B 0.7848(8) 0.7091(5) 0.3564(2) 0.0077(12) Uani 1 1 d . . . 
B3 B 0.5496(9) 0.7787(5) 0.4136(3) 0.0075(12) Uani 1 1 d . . . 
B4 B 0.4372(9) 0.6862(5) 0.3136(2) 0.0068(11) Uani 1 1 d . . . 
B5 B 0.2061(9) 0.5233(5) 0.2830(2) 0.0074(12) Uani 1 1 d . . . 
B6 B 0.1988(8) 0.6808(5) 0.2193(2) 0.0051(11) Uani 1 1 d . . . 
B7 B 0.3101(9) 0.5032(5) 0.1827(2) 0.0104(12) Uani 1 1 d U . . 
B8 B 0.2601(9) 0.4446(5) 0.0735(3) 0.0077(12) Uani 1 1 d U . . 
B9 B -0.0825(8) 0.3993(5) 0.0790(2) 0.0064(11) Uani 1 1 d U . . 
B10 B 0.1341(9) 0.2554(5) 0.0448(3) 0.0078(12) Uani 1 1 d U . . 
O1 O 0.6692(6) 0.4945(3) 0.46553(16) 0.0145(8) Uani 1 1 d . . . 
O2 O 0.8037(5) 0.6046(3) 0.39600(15) 0.0086(7) Uani 1 1 d . . . 
O3 O 0.5762(5) 0.6811(3) 0.45591(15) 0.0089(8) Uani 1 1 d . . . 
O4 O 0.7343(5) 0.8001(3) 0.39189(14) 0.0064(7) Uani 1 1 d . . . 
O5 O 0.9721(5) 0.7320(3) 0.33715(15) 0.0112(8) Uani 1 1 d . . . 
H5A H 0.9921 0.6892 0.3106 0.017 Uiso 1 1 calc R . . 
O6 O 0.5011(5) 0.8751(3) 0.44788(14) 0.0105(8) Uani 1 1 d . . . 
H6A H 0.4534 0.9224 0.4249 0.016 Uiso 1 1 calc R . . 
O7 O 0.3997(5) 0.7539(3) 0.36590(14) 0.0067(7) Uani 1 1 d . . . 
O8 O 0.6407(5) 0.6827(3) 0.30657(16) 0.0085(8) Uani 1 1 d . . . 
O9 O 0.3640(5) 0.5739(3) 0.32219(14) 0.0076(8) Uani 1 1 d . . . 
O10 O 0.3344(5) 0.7402(3) 0.25926(15) 0.0077(7) Uani 1 1 d . . . 
O11 O 0.0813(5) 0.4579(3) 0.31639(16) 0.0120(8) Uani 1 1 d . . . 
H11A H 0.1463 0.4139 0.3375 0.018 Uiso 1 1 calc R . . 
O12 O 0.0830(5) 0.6048(3) 0.25037(14) 0.0079(7) Uani 1 1 d . . . 
O13 O 0.0605(5) 0.7537(3) 0.18470(16) 0.0116(8) Uani 1 1 d . . . 
H13A H 0.1168 0.7919 0.1624 0.017 Uiso 1 1 calc R . . 
O14 O 0.2927(6) 0.4526(3) 0.23750(14) 0.0113(8) Uani 1 1 d . . . 
O15 O 0.2993(6) 0.6146(3) 0.17484(15) 0.0102(8) Uani 1 1 d . . . 
O16 O 0.3319(6) 0.4318(3) 0.13791(15) 0.0108(8) Uani 1 1 d U . . 
O17 O 0.3507(5) 0.5297(3) 0.04229(15) 0.0086(7) Uani 1 1 d . . . 
O18 O 0.0498(5) 0.4777(3) 0.07060(16) 0.0107(8) Uani 1 1 d . . . 
O19 O -0.2677(5) 0.4214(3) 0.08829(16) 0.0094(8) Uani 1 1 d . . . 
O20 O 0.2770(5) 0.3402(3) 0.04524(14) 0.0071(7) Uani 1 1 d . . . 
O21 O -0.0296(5) 0.2909(3) 0.07896(16) 0.0106(8) Uani 1 1 d . . . 
O22 O 0.2166(5) 0.1571(3) 0.07401(15) 0.0079(8) Uani 1 1 d . . . 
O23 O 0.0606(6) 0.2399(3) -0.01816(16) 0.0181(9) Uani 1 1 d . . . 
H23A H 0.0826 0.1771 -0.0283 0.027 Uiso 1 1 calc R . . 
O1W O 0.7567(6) 0.5093(4) 0.20426(17) 0.0187(9) Uani 1 1 d . . . 
H1WA H 0.6890 0.4747 0.1766 0.022 Uiso 1 1 d R . . 
H1WB H 0.8743 0.4993 0.2000 0.022 Uiso 1 1 d R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ba1 O23 2.732(4) 2_565 ? 
Ba1 O9 2.772(4) . ? 
Ba1 O2 2.785(3) 1_455 ? 
Ba1 O20 2.812(3) 2_565 ? 
Ba1 O3 2.922(4) . ? 
Ba1 O6 2.929(4) 3_445 ? 
Ba1 O11 2.957(4) . ? 
Ba1 O7 2.977(4) . ? 
Ba1 O17 3.000(3) 2_565 ? 
Ba1 O5 3.050(4) 1_455 ? 
Ba1 B8 3.280(6) 2_565 ? 
Ba1 B5 3.346(6) . ? 
Ba2 O7 2.722(3) 3_545 ? 
Ba2 O5 2.827(4) 3_445 ? 
Ba2 O11 2.834(4) 1_655 ? 
Ba2 O1W 2.879(4) . ? 
Ba2 O10 2.879(4) 3_545 ? 
Ba2 O2 2.881(4) . ? 
Ba2 O9 2.893(4) . ? 
Ba2 O14 3.117(4) . ? 
Ba2 O8 3.180(4) . ? 
Ba2 B4 3.419(6) 3_545 ? 
Ba2 B1 3.454(6) . ? 
Ba2 Ba1 4.5513(4) 1_655 ? 
Ba3 O18 2.746(4) . ? 
Ba3 O22 2.762(4) 3_455 ? 
Ba3 O6 2.784(3) 4_464 ? 
Ba3 O17 2.814(4) . ? 
Ba3 O21 2.816(4) 3 ? 
Ba3 O20 2.818(4) 3_455 ? 
Ba3 O3 2.824(3) 4_464 ? 
Ba3 O13 2.841(4) . ? 
Ba3 O19 2.888(4) 3 ? 
Ba3 O15 2.914(3) . ? 
Ba3 B9 3.292(6) 3 ? 
Ba3 B10 3.301(6) 3_455 ? 
Ba4 O8 2.652(4) . ? 
Ba4 O13 2.786(4) 1_655 ? 
Ba4 O14 2.866(4) 3 ? 
Ba4 O21 2.872(4) 3 ? 
Ba4 O1W 2.890(4) . ? 
Ba4 O10 2.903(4) . ? 
Ba4 O22 2.958(3) 3 ? 
Ba4 O16 2.958(4) 3 ? 
Ba4 O15 2.997(4) . ? 
Ba4 B10 3.361(6) 3 ? 
Ba4 B4 3.363(6) . ? 
Ba4 B7 3.379(7) 3 ? 
Ga1 O17 1.806(4) 2_565 ? 
Ga1 O22 1.816(4) 4 ? 
Ga1 O1 1.846(4) . ? 
Ga1 O19 1.869(4) 2_665 ? 
B1 O1 1.363(7) . ? 
B1 O3 1.372(7) . ? 
B1 O2 1.375(7) . ? 
B2 O4 1.438(7) . ? 
B2 O8 1.455(7) . ? 
B2 O5 1.457(7) . ? 
B2 O2 1.554(7) . ? 
B3 O7 1.444(7) . ? 
B3 O4 1.460(7) . ? 
B3 O6 1.470(7) . ? 
B3 O3 1.525(7) . ? 
B3 Ba3 3.380(6) 4_565 ? 
B4 O8 1.455(7) . ? 
B4 O9 1.485(7) . ? 
B4 O7 1.489(6) . ? 
B4 O10 1.498(6) . ? 
B4 Ba2 3.419(6) 3_455 ? 
B5 O11 1.458(7) . ? 
B5 O12 1.458(7) . ? 
B5 O9 1.468(7) . ? 
B5 O14 1.521(7) . ? 
B6 O10 1.428(6) . ? 
B6 O12 1.465(7) . ? 
B6 O13 1.470(7) . ? 
B6 O15 1.523(7) . ? 
B7 O16 1.356(7) . ? 
B7 O15 1.373(8) . ? 
B7 O14 1.399(7) . ? 
B7 Ba4 3.379(7) 3_445 ? 
B8 O20 1.435(7) . ? 
B8 O17 1.444(7) . ? 
B8 O16 1.489(6) . ? 
B8 O18 1.523(7) . ? 
B8 Ba1 3.280(6) 2_564 ? 
B9 O18 1.361(7) . ? 
B9 O19 1.366(7) . ? 
B9 O21 1.374(7) . ? 
B9 Ba3 3.292(6) 3_445 ? 
B10 O20 1.440(7) . ? 
B10 O22 1.455(7) . ? 
B10 O23 1.465(7) . ? 
B10 O21 1.519(7) . ? 
B10 Ba3 3.301(6) 3_545 ? 
B10 Ba4 3.361(6) 3_445 ? 
B10 Ba1 3.382(6) 2_564 ? 
O2 Ba1 2.785(3) 1_655 ? 
O3 Ba3 2.824(3) 4_565 ? 
O5 Ba2 2.827(4) 3 ? 
O5 Ba1 3.050(4) 1_655 ? 
O5 H5A 0.8200 . ? 
O6 Ba3 2.784(3) 4_565 ? 
O6 Ba1 2.929(4) 3 ? 
O6 H6A 0.8200 . ? 
O7 Ba2 2.722(3) 3_455 ? 
O10 Ba2 2.879(4) 3_455 ? 
O11 Ba2 2.834(4) 1_455 ? 
O11 H11A 0.8200 . ? 
O13 Ba4 2.786(4) 1_455 ? 
O13 H13A 0.8200 . ? 
O14 Ba4 2.866(4) 3_445 ? 
O16 Ba4 2.958(4) 3_445 ? 
O17 Ga1 1.806(4) 2_564 ? 
O17 Ba1 3.000(3) 2_564 ? 
O19 Ga1 1.869(4) 2_464 ? 
O19 Ba3 2.888(4) 3_445 ? 
O20 Ba1 2.812(3) 2_564 ? 
O20 Ba3 2.818(4) 3_545 ? 
O21 Ba3 2.816(4) 3_445 ? 
O21 Ba4 2.872(4) 3_445 ? 
O22 Ga1 1.816(4) 4_454 ? 
O22 Ba3 2.762(4) 3_545 ? 
O22 Ba4 2.958(3) 3_445 ? 
O23 Ba1 2.732(4) 2_564 ? 
O23 H23A 0.8200 . ? 
O1W H1WA 0.8501 . ? 
O1W H1WB 0.8500 . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O23 Ba1 O9 127.95(12) 2_565 . ? 
O23 Ba1 O2 69.01(11) 2_565 1_455 ? 
O9 Ba1 O2 106.75(10) . 1_455 ? 
O23 Ba1 O20 49.20(10) 2_565 2_565 ? 
O9 Ba1 O20 139.77(10) . 2_565 ? 
O2 Ba1 O20 106.64(10) 1_455 2_565 ? 
O23 Ba1 O3 85.81(11) 2_565 . ? 
O9 Ba1 O3 74.74(10) . . ? 
O2 Ba1 O3 149.37(11) 1_455 . ? 
O20 Ba1 O3 65.09(10) 2_565 . ? 
O23 Ba1 O6 114.86(12) 2_565 3_445 ? 
O9 Ba1 O6 111.06(10) . 3_445 ? 
O2 Ba1 O6 69.99(10) 1_455 3_445 ? 
O20 Ba1 O6 101.01(10) 2_565 3_445 ? 
O3 Ba1 O6 139.18(10) . 3_445 ? 
O23 Ba1 O11 135.22(11) 2_565 . ? 
O9 Ba1 O11 49.98(10) . . ? 
O2 Ba1 O11 70.67(10) 1_455 . ? 
O20 Ba1 O11 167.88(11) 2_565 . ? 
O3 Ba1 O11 123.33(10) . . ? 
O6 Ba1 O11 66.89(10) 3_445 . ? 
O23 Ba1 O7 81.64(12) 2_565 . ? 
O9 Ba1 O7 49.40(9) . . ? 
O2 Ba1 O7 108.61(10) 1_455 . ? 
O20 Ba1 O7 98.47(10) 2_565 . ? 
O3 Ba1 O7 48.38(9) . . ? 
O6 Ba1 O7 159.99(9) 3_445 . ? 
O11 Ba1 O7 93.54(9) . . ? 
O23 Ba1 O17 94.84(10) 2_565 2_565 ? 
O9 Ba1 O17 125.52(10) . 2_565 ? 
O2 Ba1 O17 120.68(10) 1_455 2_565 ? 
O20 Ba1 O17 48.05(10) 2_565 2_565 ? 
O3 Ba1 O17 77.17(10) . 2_565 ? 
O6 Ba1 O17 66.79(10) 3_445 2_565 ? 
O11 Ba1 O17 122.43(10) . 2_565 ? 
O7 Ba1 O17 125.53(9) . 2_565 ? 
O23 Ba1 O5 68.54(10) 2_565 1_455 ? 
O9 Ba1 O5 71.47(10) . 1_455 ? 
O2 Ba1 O5 49.15(10) 1_455 1_455 ? 
O20 Ba1 O5 117.00(10) 2_565 1_455 ? 
O3 Ba1 O5 106.20(10) . 1_455 ? 
O6 Ba1 O5 113.99(10) 3_445 1_455 ? 
O11 Ba1 O5 70.72(10) . 1_455 ? 
O7 Ba1 O5 59.75(9) . 1_455 ? 
O17 Ba1 O5 162.41(10) 2_565 1_455 ? 
O23 Ba1 B8 68.94(14) 2_565 2_565 ? 
O9 Ba1 B8 146.87(13) . 2_565 ? 
O2 Ba1 B8 106.12(13) 1_455 2_565 ? 
O20 Ba1 B8 25.82(13) 2_565 2_565 ? 
O3 Ba1 B8 79.15(12) . 2_565 ? 
O6 Ba1 B8 76.80(13) 3_445 2_565 ? 
O11 Ba1 B8 142.46(14) . 2_565 ? 
O7 Ba1 B8 121.50(13) . 2_565 ? 
O17 Ba1 B8 26.10(13) 2_565 2_565 ? 
O5 Ba1 B8 136.55(13) 1_455 2_565 ? 
O23 Ba1 B5 130.71(13) 2_565 . ? 
O9 Ba1 B5 25.64(13) . . ? 
O2 Ba1 B5 84.43(13) 1_455 . ? 
O20 Ba1 B5 165.22(13) 2_565 . ? 
O3 Ba1 B5 100.37(13) . . ? 
O6 Ba1 B5 91.91(12) 3_445 . ? 
O11 Ba1 B5 25.81(13) . . ? 
O7 Ba1 B5 68.21(12) . . ? 
O17 Ba1 B5 134.35(13) 2_565 . ? 
O5 Ba1 B5 62.75(13) 1_455 . ? 
B8 Ba1 B5 160.34(16) 2_565 . ? 
O7 Ba2 O5 65.49(11) 3_545 3_445 ? 
O7 Ba2 O11 66.98(11) 3_545 1_655 ? 
O5 Ba2 O11 130.99(11) 3_445 1_655 ? 
O7 Ba2 O1W 118.40(11) 3_545 . ? 
O5 Ba2 O1W 125.94(11) 3_445 . ? 
O11 Ba2 O1W 69.49(11) 1_655 . ? 
O7 Ba2 O10 50.65(9) 3_545 3_545 ? 
O5 Ba2 O10 69.59(11) 3_445 3_545 ? 
O11 Ba2 O10 71.68(11) 1_655 3_545 ? 
O1W Ba2 O10 75.65(11) . 3_545 ? 
O7 Ba2 O2 103.45(10) 3_545 . ? 
O5 Ba2 O2 131.67(10) 3_445 . ? 
O11 Ba2 O2 71.10(11) 1_655 . ? 
O1W Ba2 O2 101.22(11) . . ? 
O10 Ba2 O2 141.12(10) 3_545 . ? 
O7 Ba2 O9 150.29(10) 3_545 . ? 
O5 Ba2 O9 95.90(10) 3_445 . ? 
O11 Ba2 O9 132.38(11) 1_655 . ? 
O1W Ba2 O9 91.19(11) . . ? 
O10 Ba2 O9 146.75(10) 3_545 . ? 
O2 Ba2 O9 70.82(10) . . ? 
O7 Ba2 O14 136.65(11) 3_545 . ? 
O5 Ba2 O14 75.23(10) 3_445 . ? 
O11 Ba2 O14 140.60(10) 1_655 . ? 
O1W Ba2 O14 71.13(10) . . ? 
O10 Ba2 O14 99.44(10) 3_545 . ? 
O2 Ba2 O14 116.45(10) . . ? 
O9 Ba2 O14 47.33(9) . . ? 
O7 Ba2 O8 146.34(10) 3_545 . ? 
O5 Ba2 O8 142.39(10) 3_445 . ? 
O11 Ba2 O8 86.24(11) 1_655 . ? 
O1W Ba2 O8 65.86(11) . . ? 
O10 Ba2 O8 140.46(10) 3_545 . ? 
O2 Ba2 O8 46.23(9) . . ? 
O9 Ba2 O8 46.49(10) . . ? 
O14 Ba2 O8 77.01(9) . . ? 
O7 Ba2 B4 24.91(11) 3_545 3_545 ? 
O5 Ba2 B4 65.40(13) 3_445 3_545 ? 
O11 Ba2 B4 66.57(13) 1_655 3_545 ? 
O1W Ba2 B4 97.37(13) . 3_545 ? 
O10 Ba2 B4 25.75(11) 3_545 3_545 ? 
O2 Ba2 B4 123.41(11) . 3_545 ? 
O9 Ba2 B4 161.04(12) . 3_545 ? 
O14 Ba2 B4 120.13(12) . 3_545 ? 
O8 Ba2 B4 152.14(13) . 3_545 ? 
O7 Ba2 B1 101.27(12) 3_545 . ? 
O5 Ba2 B1 109.68(13) 3_445 . ? 
O11 Ba2 B1 90.50(13) 1_655 . ? 
O1W Ba2 B1 120.57(14) . . ? 
O10 Ba2 B1 150.65(11) 3_545 . ? 
O2 Ba2 B1 22.86(13) . . ? 
O9 Ba2 B1 61.80(11) . . ? 
O14 Ba2 B1 108.82(12) . . ? 
O8 Ba2 B1 57.18(12) . . ? 
B4 Ba2 B1 125.68(13) 3_545 . ? 
O7 Ba2 Ba1 74.68(7) 3_545 1_655 ? 
O5 Ba2 Ba1 131.46(7) 3_445 1_655 ? 
O11 Ba2 Ba1 39.16(8) 1_655 1_655 ? 
O1W Ba2 Ba1 96.62(8) . 1_655 ? 
O10 Ba2 Ba1 105.36(7) 3_545 1_655 ? 
O2 Ba2 Ba1 35.84(7) . 1_655 ? 
O9 Ba2 Ba1 106.41(7) . 1_655 ? 
O14 Ba2 Ba1 148.65(7) . 1_655 ? 
O8 Ba2 Ba1 71.66(6) . 1_655 ? 
B4 Ba2 Ba1 89.43(10) 3_545 1_655 ? 
B1 Ba2 Ba1 51.82(10) . 1_655 ? 
O18 Ba3 O22 71.28(11) . 3_455 ? 
O18 Ba3 O6 72.84(11) . 4_464 ? 
O22 Ba3 O6 83.21(11) 3_455 4_464 ? 
O18 Ba3 O17 50.26(11) . . ? 
O22 Ba3 O17 120.51(11) 3_455 . ? 
O6 Ba3 O17 71.32(10) 4_464 . ? 
O18 Ba3 O21 120.09(11) . 3 ? 
O22 Ba3 O21 163.25(11) 3_455 3 ? 
O6 Ba3 O21 111.25(11) 4_464 3 ? 
O17 Ba3 O21 73.69(11) . 3 ? 
O18 Ba3 O20 120.40(11) . 3_455 ? 
O22 Ba3 O20 50.47(11) 3_455 3_455 ? 
O6 Ba3 O20 87.52(10) 4_464 3_455 ? 
O17 Ba3 O20 158.47(9) . 3_455 ? 
O21 Ba3 O20 119.50(11) 3 3_455 ? 
O18 Ba3 O3 124.01(11) . 4_464 ? 
O22 Ba3 O3 102.32(10) 3_455 4_464 ? 
O6 Ba3 O3 51.31(10) 4_464 4_464 ? 
O17 Ba3 O3 101.56(11) . 4_464 ? 
O21 Ba3 O3 81.80(10) 3 4_464 ? 
O20 Ba3 O3 66.32(11) 3_455 4_464 ? 
O18 Ba3 O13 98.57(11) . . ? 
O22 Ba3 O13 76.38(10) 3_455 . ? 
O6 Ba3 O13 159.52(11) 4_464 . ? 
O17 Ba3 O13 117.95(10) . . ? 
O21 Ba3 O13 89.18(11) 3 . ? 
O20 Ba3 O13 80.88(10) 3_455 . ? 
O3 Ba3 O13 135.06(12) 4_464 . ? 
O18 Ba3 O19 162.64(10) . 3 ? 
O22 Ba3 O19 117.36(11) 3_455 3 ? 
O6 Ba3 O19 121.68(10) 4_464 3 ? 
O17 Ba3 O19 121.86(10) . 3 ? 
O21 Ba3 O19 48.29(10) 3 3 ? 
O20 Ba3 O19 72.45(10) 3_455 3 ? 
O3 Ba3 O19 70.62(10) 4_464 3 ? 
O13 Ba3 O19 70.71(11) . 3 ? 
O18 Ba3 O15 69.43(11) . . ? 
O22 Ba3 O15 103.66(10) 3_455 . ? 
O6 Ba3 O15 136.68(10) 4_464 . ? 
O17 Ba3 O15 68.49(10) . . ? 
O21 Ba3 O15 72.04(10) 3 . ? 
O20 Ba3 O15 130.04(10) 3_455 . ? 
O3 Ba3 O15 153.66(11) 4_464 . ? 
O13 Ba3 O15 49.57(10) . . ? 
O19 Ba3 O15 93.44(10) 3 . ? 
O18 Ba3 B9 144.29(12) . 3 ? 
O22 Ba3 B9 141.78(13) 3_455 3 ? 
O6 Ba3 B9 115.34(12) 4_464 3 ? 
O17 Ba3 B9 97.50(12) . 3 ? 
O21 Ba3 B9 24.44(12) 3 3 ? 
O20 Ba3 B9 95.14(13) 3_455 3 ? 
O3 Ba3 B9 71.19(12) 4_464 3 ? 
O13 Ba3 B9 82.67(13) . 3 ? 
O19 Ba3 B9 24.43(12) 3 3 ? 
O15 Ba3 B9 85.62(12) . 3 ? 
O18 Ba3 B10 94.70(13) . 3_455 ? 
O22 Ba3 B10 25.87(13) 3_455 3_455 ? 
O6 Ba3 B10 79.40(13) 4_464 3_455 ? 
O17 Ba3 B10 139.31(13) . 3_455 ? 
O21 Ba3 B10 145.13(13) 3 3_455 ? 
O20 Ba3 B10 25.71(13) 3_455 3_455 ? 
O3 Ba3 B10 80.20(13) 4_464 3_455 ? 
O13 Ba3 B10 82.92(13) . 3_455 ? 
O19 Ba3 B10 97.36(13) 3 3_455 ? 
O15 Ba3 B10 123.70(13) . 3_455 ? 
B9 Ba3 B10 120.71(15) 3 3_455 ? 
O8 Ba4 O13 106.02(11) . 1_655 ? 
O8 Ba4 O14 88.36(10) . 3 ? 
O13 Ba4 O14 73.23(12) 1_655 3 ? 
O8 Ba4 O21 147.06(11) . 3 ? 
O13 Ba4 O21 106.91(10) 1_655 3 ? 
O14 Ba4 O21 101.95(10) 3 3 ? 
O8 Ba4 O1W 73.03(11) . . ? 
O13 Ba4 O1W 81.92(12) 1_655 . ? 
O14 Ba4 O1W 143.46(11) 3 . ? 
O21 Ba4 O1W 110.79(10) 3 . ? 
O8 Ba4 O10 50.64(10) . . ? 
O13 Ba4 O10 154.38(10) 1_655 . ? 
O14 Ba4 O10 93.50(10) 3 . ? 
O21 Ba4 O10 97.12(10) 3 . ? 
O1W Ba4 O10 97.99(11) . . ? 
O8 Ba4 O22 144.45(11) . 3 ? 
O13 Ba4 O22 74.13(10) 1_655 3 ? 
O14 Ba4 O22 123.94(10) 3 3 ? 
O21 Ba4 O22 48.35(10) 3 3 ? 
O1W Ba4 O22 71.83(10) . 3 ? 
O10 Ba4 O22 130.40(10) . 3 ? 
O8 Ba4 O16 134.16(10) . 3 ? 
O13 Ba4 O16 58.94(11) 1_655 3 ? 
O14 Ba4 O16 46.67(9) 3 3 ? 
O21 Ba4 O16 66.96(10) 3 3 ? 
O1W Ba4 O16 135.56(11) . 3 ? 
O10 Ba4 O16 126.43(10) . 3 ? 
O22 Ba4 O16 77.46(10) 3 3 ? 
O8 Ba4 O15 81.11(10) . . ? 
O13 Ba4 O15 149.37(11) 1_655 . ? 
O14 Ba4 O15 137.34(11) 3 . ? 
O21 Ba4 O15 70.07(10) 3 . ? 
O1W Ba4 O15 71.61(11) . . ? 
O10 Ba4 O15 48.70(9) . . ? 
O22 Ba4 O15 83.00(10) 3 . ? 
O16 Ba4 O15 135.42(10) 3 . ? 
O8 Ba4 B10 165.19(14) . 3 ? 
O13 Ba4 B10 82.61(13) 1_655 3 ? 
O14 Ba4 B10 105.85(13) 3 3 ? 
O21 Ba4 B10 26.77(13) 3 3 ? 
O1W Ba4 B10 96.83(13) . 3 ? 
O10 Ba4 B10 122.60(13) . 3 ? 
O22 Ba4 B10 25.61(12) 3 3 ? 
O16 Ba4 B10 60.58(12) 3 3 ? 
O15 Ba4 B10 85.47(13) . 3 ? 
O8 Ba4 B4 24.53(13) . . ? 
O13 Ba4 B4 130.41(12) 1_655 . ? 
O14 Ba4 B4 93.64(12) 3 . ? 
O21 Ba4 B4 122.65(12) 3 . ? 
O1W Ba4 B4 82.33(13) . . ? 
O10 Ba4 B4 26.38(12) . . ? 
O22 Ba4 B4 141.65(12) 3 . ? 
O16 Ba4 B4 138.40(12) 3 . ? 
O15 Ba4 B4 61.82(12) . . ? 
B10 Ba4 B4 145.95(15) 3 . ? 
O8 Ba4 B7 112.49(13) . 3 ? 
O13 Ba4 B7 68.70(14) 1_655 3 ? 
O14 Ba4 B7 24.15(12) 3 3 ? 
O21 Ba4 B7 80.74(12) 3 3 ? 
O1W Ba4 B7 150.55(14) . 3 ? 
O10 Ba4 B7 107.59(13) . 3 ? 
O22 Ba4 B7 100.80(12) 3 3 ? 
O16 Ba4 B7 23.53(12) 3 3 ? 
O15 Ba4 B7 136.99(13) . 3 ? 
B10 Ba4 B7 81.70(14) 3 3 ? 
B4 Ba4 B7 115.06(15) . 3 ? 
O17 Ga1 O22 112.58(17) 2_565 4 ? 
O17 Ga1 O1 110.30(16) 2_565 . ? 
O22 Ga1 O1 113.05(17) 4 . ? 
O17 Ga1 O19 112.38(16) 2_565 2_665 ? 
O22 Ga1 O19 103.65(16) 4 2_665 ? 
O1 Ga1 O19 104.46(17) . 2_665 ? 
O17 Ga1 Ba1 48.38(11) 2_565 . ? 
O22 Ga1 Ba1 144.00(11) 4 . ? 
O1 Ga1 Ba1 63.68(13) . . ? 
O19 Ga1 Ba1 111.92(11) 2_665 . ? 
O1 B1 O3 120.3(5) . . ? 
O1 B1 O2 117.9(5) . . ? 
O3 B1 O2 121.5(5) . . ? 
O1 B1 Ba1 81.6(3) . . ? 
O3 B1 Ba1 58.0(3) . . ? 
O2 B1 Ba1 128.7(3) . . ? 
O1 B1 Ba2 78.1(3) . . ? 
O3 B1 Ba2 135.5(3) . . ? 
O2 B1 Ba2 54.5(2) . . ? 
Ba1 B1 Ba2 89.36(13) . . ? 
O4 B2 O8 114.0(4) . . ? 
O4 B2 O5 107.9(5) . . ? 
O8 B2 O5 112.4(4) . . ? 
O4 B2 O2 108.9(4) . . ? 
O8 B2 O2 105.5(4) . . ? 
O5 B2 O2 108.1(4) . . ? 
O7 B3 O4 112.6(4) . . ? 
O7 B3 O6 111.5(4) . . ? 
O4 B3 O6 107.6(4) . . ? 
O7 B3 O3 109.0(4) . . ? 
O4 B3 O3 107.6(4) . . ? 
O6 B3 O3 108.4(4) . . ? 
O7 B3 Ba3 137.9(4) . 4_565 ? 
O4 B3 Ba3 109.5(3) . 4_565 ? 
O6 B3 Ba3 54.1(2) . 4_565 ? 
O3 B3 Ba3 55.9(2) . 4_565 ? 
O8 B4 O9 110.2(4) . . ? 
O8 B4 O7 111.7(4) . . ? 
O9 B4 O7 108.2(4) . . ? 
O8 B4 O10 107.8(4) . . ? 
O9 B4 O10 111.9(4) . . ? 
O7 B4 O10 106.9(4) . . ? 
O8 B4 Ba4 49.2(2) . . ? 
O9 B4 Ba4 119.5(3) . . ? 
O7 B4 Ba4 132.1(3) . . ? 
O10 B4 Ba4 59.4(2) . . ? 
O8 B4 Ba2 123.5(3) . 3_455 ? 
O9 B4 Ba2 126.2(3) . 3_455 ? 
O7 B4 Ba2 50.4(2) . 3_455 ? 
O10 B4 Ba2 56.6(2) . 3_455 ? 
Ba4 B4 Ba2 99.29(15) . 3_455 ? 
O8 B4 Ba1 129.4(3) . . ? 
O9 B4 Ba1 50.1(2) . . ? 
O7 B4 Ba1 58.2(2) . . ? 
O10 B4 Ba1 122.7(3) . . ? 
Ba4 B4 Ba1 169.57(19) . . ? 
Ba2 B4 Ba1 89.44(14) 3_455 . ? 
O11 B5 O12 106.2(5) . . ? 
O11 B5 O9 112.0(4) . . ? 
O12 B5 O9 112.1(4) . . ? 
O11 B5 O14 110.5(4) . . ? 
O12 B5 O14 107.8(4) . . ? 
O9 B5 O14 108.2(4) . . ? 
O11 B5 Ba1 62.0(2) . . ? 
O12 B5 Ba1 105.7(3) . . ? 
O9 B5 Ba1 54.8(2) . . ? 
O14 B5 Ba1 146.3(3) . . ? 
O10 B6 O12 112.6(4) . . ? 
O10 B6 O13 112.0(4) . . ? 
O12 B6 O13 105.6(4) . . ? 
O10 B6 O15 111.1(4) . . ? 
O12 B6 O15 107.7(4) . . ? 
O13 B6 O15 107.5(4) . . ? 
O10 B6 Ba4 54.8(3) . . ? 
O12 B6 Ba4 142.8(3) . . ? 
O13 B6 Ba4 111.5(3) . . ? 
O15 B6 Ba4 59.0(2) . . ? 
O16 B7 O15 123.3(5) . . ? 
O16 B7 O14 113.8(5) . . ? 
O15 B7 O14 122.8(5) . . ? 
O16 B7 Ba4 60.6(3) . 3_445 ? 
O15 B7 Ba4 159.9(4) . 3_445 ? 
O14 B7 Ba4 56.9(3) . 3_445 ? 
O20 B8 O17 111.0(4) . . ? 
O20 B8 O16 107.7(4) . . ? 
O17 B8 O16 115.7(5) . . ? 
O20 B8 O18 110.3(4) . . ? 
O17 B8 O18 105.5(4) . . ? 
O16 B8 O18 106.4(4) . . ? 
O20 B8 Ba1 58.6(2) . 2_564 ? 
O17 B8 Ba1 66.1(2) . 2_564 ? 
O16 B8 Ba1 163.3(4) . 2_564 ? 
O18 B8 Ba1 88.2(3) . 2_564 ? 
O20 B8 Ba3 148.4(3) . . ? 
O17 B8 Ba3 57.2(3) . . ? 
O16 B8 Ba3 103.5(3) . . ? 
O18 B8 Ba3 55.0(2) . . ? 
Ba1 B8 Ba3 91.24(15) 2_564 . ? 
O18 B9 O19 123.9(5) . . ? 
O18 B9 O21 119.3(5) . . ? 
O19 B9 O21 116.8(5) . . ? 
O18 B9 Ba3 166.0(4) . 3_445 ? 
O19 B9 Ba3 61.0(3) . 3_445 ? 
O21 B9 Ba3 58.0(3) . 3_445 ? 
O20 B10 O22 110.6(5) . . ? 
O20 B10 O23 105.3(4) . . ? 
O22 B10 O23 114.1(5) . . ? 
O20 B10 O21 111.0(4) . . ? 
O22 B10 O21 106.9(4) . . ? 
O23 B10 O21 109.1(4) . . ? 
O20 B10 Ba3 58.1(3) . 3_545 ? 
O22 B10 Ba3 55.9(3) . 3_545 ? 
O23 B10 Ba3 109.2(3) . 3_545 ? 
O21 B10 Ba3 141.6(3) . 3_545 ? 
O20 B10 Ba4 93.7(3) . 3_445 ? 
O22 B10 Ba4 61.5(3) . 3_445 ? 
O23 B10 Ba4 160.4(4) . 3_445 ? 
O21 B10 Ba4 58.4(2) . 3_445 ? 
Ba3 B10 Ba4 84.51(13) 3_545 3_445 ? 
O20 B10 Ba1 54.9(2) . 2_564 ? 
O22 B10 Ba1 139.3(4) . 2_564 ? 
O23 B10 Ba1 51.9(2) . 2_564 ? 
O21 B10 Ba1 113.9(3) . 2_564 ? 
Ba3 B10 Ba1 90.22(16) 3_545 2_564 ? 
Ba4 B10 Ba1 144.7(2) 3_445 2_564 ? 
B1 O1 Ga1 126.0(4) . . ? 
B1 O2 B2 118.1(4) . . ? 
B1 O2 Ba1 117.7(3) . 1_655 ? 
B2 O2 Ba1 104.3(3) . 1_655 ? 
B1 O2 Ba2 102.7(3) . . ? 
B2 O2 Ba2 106.2(3) . . ? 
Ba1 O2 Ba2 106.88(12) 1_655 . ? 
B1 O3 B3 118.0(4) . . ? 
B1 O3 Ba3 129.5(3) . 4_565 ? 
B3 O3 Ba3 97.5(3) . 4_565 ? 
B1 O3 Ba1 98.5(3) . . ? 
B3 O3 Ba1 98.6(3) . . ? 
Ba3 O3 Ba1 110.97(12) 4_565 . ? 
B2 O4 B3 109.6(4) . . ? 
B2 O5 Ba2 135.0(3) . 3 ? 
B2 O5 Ba1 95.7(3) . 1_655 ? 
Ba2 O5 Ba1 111.32(11) 3 1_655 ? 
B2 O5 H5A 109.5 . . ? 
Ba2 O5 H5A 106.3 3 . ? 
Ba1 O5 H5A 89.1 1_655 . ? 
B3 O6 Ba3 100.6(3) . 4_565 ? 
B3 O6 Ba1 117.6(3) . 3 ? 
Ba3 O6 Ba1 111.29(11) 4_565 3 ? 
B3 O6 H6A 109.5 . . ? 
Ba3 O6 H6A 149.7 4_565 . ? 
Ba1 O6 H6A 57.4 3 . ? 
B3 O7 B4 121.7(4) . . ? 
B3 O7 Ba2 117.3(3) . 3_455 ? 
B4 O7 Ba2 104.7(3) . 3_455 ? 
B3 O7 Ba1 98.3(3) . . ? 
B4 O7 Ba1 96.7(3) . . ? 
Ba2 O7 Ba1 116.74(12) 3_455 . ? 
B4 O8 B2 120.7(4) . . ? 
B4 O8 Ba4 106.3(3) . . ? 
B2 O8 Ba4 123.6(3) . . ? 
B4 O8 Ba2 95.8(3) . . ? 
B2 O8 Ba2 96.1(3) . . ? 
Ba4 O8 Ba2 109.04(12) . . ? 
B5 O9 B4 123.8(4) . . ? 
B5 O9 Ba1 99.6(3) . . ? 
B4 O9 Ba1 105.6(3) . . ? 
B5 O9 Ba2 104.2(3) . . ? 
B4 O9 Ba2 107.5(3) . . ? 
Ba1 O9 Ba2 116.76(11) . . ? 
B6 O10 B4 120.8(4) . . ? 
B6 O10 Ba2 115.6(3) . 3_455 ? 
B4 O10 Ba2 97.7(3) . 3_455 ? 
B6 O10 Ba4 101.5(3) . . ? 
B4 O10 Ba4 94.2(3) . . ? 
Ba2 O10 Ba4 126.70(13) 3_455 . ? 
B5 O11 Ba2 137.9(3) . 1_455 ? 
B5 O11 Ba1 92.2(3) . . ? 
Ba2 O11 Ba1 103.59(12) 1_455 . ? 
B5 O11 H11A 109.5 . . ? 
Ba2 O11 H11A 112.2 1_455 . ? 
Ba1 O11 H11A 76.2 . . ? 
B5 O12 B6 110.2(4) . . ? 
B6 O13 Ba4 121.1(3) . 1_455 ? 
B6 O13 Ba3 103.8(3) . . ? 
Ba4 O13 Ba3 105.52(11) 1_455 . ? 
B6 O13 H13A 109.5 . . ? 
Ba4 O13 H13A 129.3 1_455 . ? 
Ba3 O13 H13A 55.7 . . ? 
B7 O14 B5 115.4(4) . . ? 
B7 O14 Ba4 98.9(3) . 3_445 ? 
B5 O14 Ba4 127.7(3) . 3_445 ? 
B7 O14 Ba2 113.8(3) . . ? 
B5 O14 Ba2 93.5(3) . . ? 
Ba4 O14 Ba2 107.82(12) 3_445 . ? 
B7 O15 B6 117.6(4) . . ? 
B7 O15 Ba3 118.7(3) . . ? 
B6 O15 Ba3 99.2(3) . . ? 
B7 O15 Ba4 117.1(3) . . ? 
B6 O15 Ba4 95.1(3) . . ? 
Ba3 O15 Ba4 105.34(11) . . ? 
B7 O16 B8 127.3(4) . . ? 
B7 O16 Ba4 95.9(3) . 3_445 ? 
B8 O16 Ba4 113.6(3) . 3_445 ? 
B8 O17 Ga1 121.0(3) . 2_564 ? 
B8 O17 Ba3 97.3(3) . . ? 
Ga1 O17 Ba3 129.53(18) 2_564 . ? 
B8 O17 Ba1 87.8(3) . 2_564 ? 
Ga1 O17 Ba1 104.87(14) 2_564 2_564 ? 
Ba3 O17 Ba1 108.42(11) . 2_564 ? 
B9 O18 B8 118.6(4) . . ? 
B9 O18 Ba3 142.6(3) . . ? 
B8 O18 Ba3 98.0(3) . . ? 
B9 O19 Ga1 116.4(3) . 2_464 ? 
B9 O19 Ba3 94.6(3) . 3_445 ? 
Ga1 O19 Ba3 116.88(15) 2_464 3_445 ? 
B8 O20 B10 123.2(4) . . ? 
B8 O20 Ba1 95.6(3) . 2_564 ? 
B10 O20 Ba1 100.3(3) . 2_564 ? 
B8 O20 Ba3 125.3(3) . 3_545 ? 
B10 O20 Ba3 96.2(3) . 3_545 ? 
Ba1 O20 Ba3 114.46(12) 2_564 3_545 ? 
B9 O21 B10 119.7(4) . . ? 
B9 O21 Ba3 97.6(3) . 3_445 ? 
B10 O21 Ba3 124.9(3) . 3_445 ? 
B9 O21 Ba4 108.0(3) . 3_445 ? 
B10 O21 Ba4 94.9(3) . 3_445 ? 
Ba3 O21 Ba4 111.45(12) 3_445 3_445 ? 
B10 O22 Ga1 112.5(3) . 4_454 ? 
B10 O22 Ba3 98.2(3) . 3_545 ? 
Ga1 O22 Ba3 119.42(16) 4_454 3_545 ? 
B10 O22 Ba4 92.9(3) . 3_445 ? 
Ga1 O22 Ba4 124.75(17) 4_454 3_445 ? 
Ba3 O22 Ba4 103.05(11) 3_545 3_445 ? 
B10 O23 Ba1 103.2(3) . 2_564 ? 
B10 O23 H23A 109.5 . . ? 
Ba1 O23 H23A 122.4 2_564 . ? 
Ba2 O1W Ba4 111.15(14) . . ? 
Ba2 O1W H1WA 109.3 . . ? 
Ba4 O1W H1WA 109.5 . . ? 
Ba2 O1W H1WB 109.3 . . ? 
Ba4 O1W H1WB 109.5 . . ? 
H1WA O1W H1WB 108.1 . . ? 
 
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 
O5 H5A O12  0.82 1.87 2.685(5) 169.1 1_655 
O6 H6A O2  0.82 2.51 3.279(5) 156.0 3_455 
O11 H11A O4  0.82 1.91 2.707(5) 165.2 3_445 
O13 H13A O19  0.82 2.50 3.315(6) 170.0 3 
O23 H23A O1  0.82 2.19 2.996(6) 167.2 4_454 
O1W H1WA O19  0.85 2.15 2.813(5) 134.6 1_655 
O1W H1WA O16  0.85 2.60 3.309(5) 140.9 . 
O1W H1WB O12  0.85 2.17 2.666(5) 117.3 1_655 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              27.90 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.757 
_refine_diff_density_min   -0.630 
_refine_diff_density_rms    0.142 



#===end 








