# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1111
_database_code_depnum_ccdc_archive 'CCDC 2298830'
loop_
_audit_author_name
_audit_author_address
'Hongkang Su'
;Xinjiang Technical Institute of Physics and Chemistry, CAS Urumqi , CN
China
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_audit_creation_date             2023-02-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Rb3MgB5O10
_chemical_formula_moiety         'B5 Mg O10 Rb3'
_chemical_formula_sum            'B5 Mg O10 Rb3'
_chemical_formula_weight         494.77
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.557(9)
_cell_length_b                   9.449(8)
_cell_length_c                   13.336(9)
_cell_angle_alpha                90
_cell_angle_beta                 122.72(5)
_cell_angle_gamma                90
_cell_volume                     1119.2(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2096
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.356
_shelx_estimated_absorpt_T_min   0.133
_exptl_absorpt_coefficient_mu    13.160
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1538 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.4655.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10474
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.293
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1744
_reflns_number_total             2562
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.315
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+6.9330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb -0.01274(9) -0.43135(12) -0.16262(7) 0.0454(3) Uani 1 1 d . . . . .
Rb2 Rb 0.29700(8) -0.56591(8) -0.21027(6) 0.0249(2) Uani 1 1 d . . . . .
Rb3 Rb 0.44876(8) -0.17024(8) -0.11146(7) 0.0277(2) Uani 1 1 d . . . . .
Mg1 Mg -0.6839(3) -0.1965(3) -0.9386(2) 0.0188(5) Uani 1 1 d . . . . .
B1 B -0.3268(9) 0.0049(9) -0.5475(7) 0.0212(18) Uani 1 1 d . . . . .
B2 B -0.3852(9) -0.1152(9) -0.7321(7) 0.0182(17) Uani 1 1 d . . . . .
B3 B 0.0760(9) -0.3065(9) -0.3954(7) 0.0195(18) Uani 1 1 d . . . . .
B4 B -0.1418(9) -0.4554(8) -0.4397(7) 0.0183(17) Uani 1 1 d . . . . .
B5 B -0.1880(9) -0.2178(9) -0.5334(8) 0.0234(19) Uani 1 1 d . . . . .
O1 O -0.4750(5) -0.1323(5) -0.8478(4) 0.0247(12) Uani 1 1 d . . . . .
O2 O -0.4163(5) -0.0086(5) -0.6728(4) 0.0227(12) Uani 1 1 d . . . . .
O3 O -0.3287(6) 0.1231(5) -0.4942(4) 0.0239(12) Uani 1 1 d . . . . .
O4 O -0.2421(6) -0.1099(6) -0.4835(4) 0.0244(12) Uani 1 1 d . . . . .
O5 O -0.2568(6) -0.1920(5) -0.6623(4) 0.0245(12) Uani 1 1 d . . . . .
O6 O -0.2350(5) -0.3567(5) -0.5203(5) 0.0295(14) Uani 1 1 d . . . . .
O7 O -0.0244(5) -0.2060(5) -0.4729(4) 0.0237(12) Uani 1 1 d . . . . .
O8 O 0.2235(5) -0.2968(5) -0.3457(4) 0.0217(11) Uani 1 1 d . . . . .
O9 O 0.0119(5) -0.4216(5) -0.3701(4) 0.0232(12) Uani 1 1 d . . . . .
O10 O -0.1899(5) -0.5771(5) -0.4224(4) 0.0242(12) Uani 1 1 d . . . . .


_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
Rb1 B1 3.195(8) 2_544 ?
Rb1 B2 3.546(9) 4_556 ?
Rb1 B4 3.181(9) . ?
Rb1 B5 3.439(10) 4_556 ?
Rb1 B5 3.558(9) 2_544 ?
Rb1 O3 3.080(6) 2_544 ?
Rb1 O4 2.866(6) 2_544 ?
Rb1 O5 2.830(6) 4_556 ?
Rb1 O7 3.065(6) 2_544 ?
Rb1 O7 2.905(6) 4_556 ?
Rb1 O9 2.917(6) . ?
Rb1 O10 3.224(5) . ?
Rb2 B1 3.346(9) 2_544 ?
Rb2 B1 3.391(9) 4_656 ?
Rb2 B2 3.363(9) 3_544 ?
Rb2 B3 3.365(8) . ?
Rb2 O1 3.270(6) 3_544 ?
Rb2 O2 2.876(6) 4_656 ?
Rb2 O3 3.122(5) 2_544 ?
Rb2 O4 2.968(6) 2_544 ?
Rb2 O5 2.742(5) 3_544 ?
Rb2 O6 3.367(6) 3_544 ?
Rb2 O8 2.969(5) . ?
Rb2 O9 2.920(5) . ?
Rb3 Mg1 3.291(3) 1_656 ?
Rb3 B2 3.250(8) 3_554 ?
Rb3 B2 3.581(9) 4_656 ?
Rb3 B5 3.548(9) 4_656 ?
Rb3 O1 2.951(6) 3_554 ?
Rb3 O1 3.176(6) 1_656 ?
Rb3 O2 3.192(6) 3_554 ?
Rb3 O3 3.055(5) 2_544 ?
Rb3 O4 3.443(6) 4_656 ?
Rb3 O6 2.881(6) 4_656 ?
Rb3 O8 2.969(5) . ?
Rb3 O10 3.128(6) 2_554 ?
Mg1 B1 2.834(9) 2_443 ?
Mg1 B3 2.887(9) 4_455 ?
Mg1 B4 2.825(8) 2_453 ?
Mg1 O1 1.952(6) . ?
Mg1 O3 1.964(6) 2_443 ?
Mg1 O8 1.950(6) 4_455 ?
Mg1 O10 1.953(5) 2_453 ?
B1 O2 1.412(9) . ?
B1 O3 1.330(10) . ?
B1 O4 1.371(10) . ?
B2 O1 1.313(9) . ?
B2 O2 1.425(10) . ?
B2 O5 1.366(9) . ?
B3 O7 1.381(9) . ?
B3 O8 1.326(9) . ?
B3 O9 1.415(10) . ?
B4 O6 1.360(9) . ?
B4 O9 1.403(9) . ?
B4 O10 1.326(9) . ?
B5 O4 1.488(10) . ?
B5 O5 1.482(10) . ?
B5 O6 1.446(10) . ?
B5 O7 1.464(9) . ?

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
B1 Rb1 B2 144.4(2) 2_544 4_556 ?
B1 Rb1 B5 106.9(2) 2_544 4_556 ?
B1 Rb1 B5 43.3(2) 2_544 2_544 ?
B1 Rb1 O10 125.88(19) 2_544 . ?
B2 Rb1 B5 115.0(2) 4_556 2_544 ?
B4 Rb1 B1 125.3(2) . 2_544 ?
B4 Rb1 B2 89.3(2) . 4_556 ?
B4 Rb1 B5 120.7(2) . 2_544 ?
B4 Rb1 B5 127.1(2) . 4_556 ?
B4 Rb1 O10 23.89(17) . . ?
B5 Rb1 B2 42.19(19) 4_556 4_556 ?
B5 Rb1 B5 102.22(18) 4_556 2_544 ?
O3 Rb1 B1 24.39(18) 2_544 2_544 ?
O3 Rb1 B2 151.94(17) 2_544 4_556 ?
O3 Rb1 B4 114.19(19) 2_544 . ?
O3 Rb1 B5 67.32(17) 2_544 2_544 ?
O3 Rb1 B5 109.93(18) 2_544 4_556 ?
O3 Rb1 O10 125.96(14) 2_544 . ?
O4 Rb1 B1 25.41(18) 2_544 2_544 ?
O4 Rb1 B2 138.71(18) 2_544 4_556 ?
O4 Rb1 B4 113.77(19) 2_544 . ?
O4 Rb1 B5 23.82(17) 2_544 2_544 ?
O4 Rb1 B5 117.51(19) 2_544 4_556 ?
O4 Rb1 O3 46.58(14) 2_544 2_544 ?
O4 Rb1 O7 47.67(14) 2_544 2_544 ?
O4 Rb1 O7 97.86(15) 2_544 4_556 ?
O4 Rb1 O9 97.55(15) 2_544 . ?
O4 Rb1 O10 105.38(15) 2_544 . ?
O5 Rb1 B1 131.9(2) 4_556 2_544 ?
O5 Rb1 B2 21.15(16) 4_556 4_556 ?
O5 Rb1 B4 102.26(19) 4_556 . ?
O5 Rb1 B5 24.99(17) 4_556 4_556 ?
O5 Rb1 B5 119.57(19) 4_556 2_544 ?
O5 Rb1 O3 131.52(15) 4_556 2_544 ?
O5 Rb1 O4 139.65(15) 4_556 2_544 ?
O5 Rb1 O7 49.28(14) 4_556 4_556 ?
O5 Rb1 O7 100.03(15) 4_556 2_544 ?
O5 Rb1 O9 122.44(14) 4_556 . ?
O5 Rb1 O10 100.24(15) 4_556 . ?
O7 Rb1 B1 66.29(19) 2_544 2_544 ?
O7 Rb1 B1 82.88(19) 4_556 2_544 ?
O7 Rb1 B2 67.00(17) 4_556 4_556 ?
O7 Rb1 B2 91.69(17) 2_544 4_556 ?
O7 Rb1 B4 117.54(17) 2_544 . ?
O7 Rb1 B4 148.27(18) 4_556 . ?
O7 Rb1 B5 24.89(16) 4_556 4_556 ?
O7 Rb1 B5 89.37(19) 4_556 2_544 ?
O7 Rb1 B5 24.08(16) 2_544 2_544 ?
O7 Rb1 B5 89.04(18) 2_544 4_556 ?
O7 Rb1 O3 85.36(15) 4_556 2_544 ?
O7 Rb1 O3 90.66(13) 2_544 2_544 ?
O7 Rb1 O7 85.23(15) 4_556 2_544 ?
O7 Rb1 O9 151.57(15) 4_556 . ?
O7 Rb1 O10 94.98(14) 2_544 . ?
O7 Rb1 O10 148.64(14) 4_556 . ?
O9 Rb1 B1 101.8(2) . 2_544 ?
O9 Rb1 B2 113.77(17) . 4_556 ?
O9 Rb1 B4 26.15(17) . . ?
O9 Rb1 B5 144.13(18) . 4_556 ?
O9 Rb1 B5 113.43(19) . 2_544 ?
O9 Rb1 O3 88.10(15) . 2_544 ?
O9 Rb1 O7 122.53(15) . 2_544 ?
O9 Rb1 O10 44.90(14) . . ?
O10 Rb1 B2 81.67(17) . 4_556 ?
O10 Rb1 B5 123.84(18) . 4_556 ?
O10 Rb1 B5 103.51(18) . 2_544 ?
B1 Rb2 B1 83.2(2) 2_544 4_656 ?
B1 Rb2 B2 122.0(2) 2_544 3_544 ?
B1 Rb2 B3 104.5(2) 2_544 . ?
B1 Rb2 O6 174.99(17) 2_544 3_544 ?
B2 Rb2 B1 85.7(2) 3_544 4_656 ?
B2 Rb2 B3 130.76(19) 3_544 . ?
B2 Rb2 O6 58.64(16) 3_544 3_544 ?
B3 Rb2 B1 117.0(2) . 4_656 ?
B3 Rb2 O6 73.58(17) . 3_544 ?
O1 Rb2 B1 102.03(17) 3_544 2_544 ?
O1 Rb2 B1 70.87(17) 3_544 4_656 ?
O1 Rb2 B2 22.77(15) 3_544 3_544 ?
O1 Rb2 B3 152.99(17) 3_544 . ?
O1 Rb2 O6 79.53(13) 3_544 3_544 ?
O2 Rb2 B1 105.46(18) 4_656 2_544 ?
O2 Rb2 B1 24.30(18) 4_656 4_656 ?
O2 Rb2 B2 82.17(18) 4_656 3_544 ?
O2 Rb2 B3 101.33(18) 4_656 . ?
O2 Rb2 O1 75.88(14) 4_656 3_544 ?
O2 Rb2 O3 95.85(15) 4_656 2_544 ?
O2 Rb2 O4 124.43(14) 4_656 2_544 ?
O2 Rb2 O6 79.52(14) 4_656 3_544 ?
O2 Rb2 O8 78.50(14) 4_656 . ?
O2 Rb2 O9 125.82(15) 4_656 . ?
O3 Rb2 B1 23.41(17) 2_544 2_544 ?
O3 Rb2 B1 78.92(18) 2_544 4_656 ?
O3 Rb2 B2 143.11(16) 2_544 3_544 ?
O3 Rb2 B3 85.91(18) 2_544 . ?
O3 Rb2 O1 121.04(14) 2_544 3_544 ?
O3 Rb2 O6 157.46(13) 2_544 3_544 ?
O4 Rb2 B1 24.14(18) 2_544 2_544 ?
O4 Rb2 B1 100.30(19) 2_544 4_656 ?
O4 Rb2 B2 106.37(18) 2_544 3_544 ?
O4 Rb2 B3 110.90(18) 2_544 . ?
O4 Rb2 O1 91.69(15) 2_544 3_544 ?
O4 Rb2 O3 45.49(14) 2_544 2_544 ?
O4 Rb2 O6 151.91(13) 2_544 3_544 ?
O4 Rb2 O8 122.68(15) 2_544 . ?
O5 Rb2 B1 105.90(18) 3_544 4_656 ?
O5 Rb2 B1 134.46(19) 3_544 2_544 ?
O5 Rb2 B2 23.11(16) 3_544 3_544 ?
O5 Rb2 B3 109.84(18) 3_544 . ?
O5 Rb2 O1 45.23(14) 3_544 3_544 ?
O5 Rb2 O2 96.19(16) 3_544 4_656 ?
O5 Rb2 O3 157.79(15) 3_544 2_544 ?
O5 Rb2 O4 112.64(16) 3_544 2_544 ?
O5 Rb2 O6 44.09(14) 3_544 3_544 ?
O5 Rb2 O8 115.82(15) 3_544 . ?
O5 Rb2 O9 100.62(15) 3_544 . ?
O6 Rb2 B1 101.84(19) 3_544 4_656 ?
O8 Rb2 B1 94.27(18) . 4_656 ?
O8 Rb2 B1 107.60(18) . 2_544 ?
O8 Rb2 B2 129.94(18) . 3_544 ?
O8 Rb2 B3 23.09(17) . . ?
O8 Rb2 O1 144.96(14) . 3_544 ?
O8 Rb2 O3 84.88(15) . 2_544 ?
O8 Rb2 O6 72.58(14) . 3_544 ?
O9 Rb2 B1 98.28(18) . 2_544 ?
O9 Rb2 B1 140.92(18) . 4_656 ?
O9 Rb2 B2 123.72(17) . 3_544 ?
O9 Rb2 B3 24.74(17) . . ?
O9 Rb2 O1 144.49(13) . 3_544 ?
O9 Rb2 O3 87.25(15) . 2_544 ?
O9 Rb2 O4 95.26(16) . 2_544 ?
O9 Rb2 O6 78.08(15) . 3_544 ?
O9 Rb2 O8 47.82(13) . . ?
Mg1 Rb3 B2 140.29(15) 1_656 4_656 ?
Mg1 Rb3 B5 124.99(17) 1_656 4_656 ?
Mg1 Rb3 O4 104.81(11) 1_656 4_656 ?
B2 Rb3 Mg1 119.59(16) 3_554 1_656 ?
B2 Rb3 B2 99.37(10) 3_554 4_656 ?
B2 Rb3 B5 104.6(2) 3_554 4_656 ?
B2 Rb3 O4 129.07(18) 3_554 4_656 ?
B5 Rb3 B2 41.33(19) 4_656 4_656 ?
O1 Rb3 Mg1 108.68(12) 3_554 1_656 ?
O1 Rb3 Mg1 35.07(10) 1_656 1_656 ?
O1 Rb3 B2 23.81(17) 3_554 3_554 ?
O1 Rb3 B2 110.36(18) 3_554 4_656 ?
O1 Rb3 B2 131.99(16) 1_656 4_656 ?
O1 Rb3 B2 117.25(18) 1_656 3_554 ?
O1 Rb3 B5 97.00(19) 1_656 4_656 ?
O1 Rb3 B5 98.55(17) 3_554 4_656 ?
O1 Rb3 O1 95.86(14) 3_554 1_656 ?
O1 Rb3 O2 45.24(13) 3_554 3_554 ?
O1 Rb3 O2 141.09(14) 1_656 3_554 ?
O1 Rb3 O3 143.90(15) 3_554 2_544 ?
O1 Rb3 O4 85.10(13) 1_656 4_656 ?
O1 Rb3 O4 121.15(14) 3_554 4_656 ?
O1 Rb3 O8 107.34(14) 3_554 . ?
O1 Rb3 O10 86.03(15) 3_554 2_554 ?
O2 Rb3 Mg1 142.42(11) 3_554 1_656 ?
O2 Rb3 B2 74.62(17) 3_554 4_656 ?
O2 Rb3 B2 25.53(17) 3_554 3_554 ?
O2 Rb3 B5 89.72(19) 3_554 4_656 ?
O2 Rb3 O4 112.17(14) 3_554 4_656 ?
O3 Rb3 Mg1 35.81(11) 2_544 1_656 ?
O3 Rb3 B2 105.73(18) 2_544 4_656 ?
O3 Rb3 B2 146.43(18) 2_544 3_554 ?
O3 Rb3 B5 109.01(18) 2_544 4_656 ?
O3 Rb3 O1 58.76(14) 2_544 1_656 ?
O3 Rb3 O2 152.25(13) 2_544 3_554 ?
O3 Rb3 O4 84.50(14) 2_544 4_656 ?
O3 Rb3 O10 60.04(15) 2_544 2_554 ?
O4 Rb3 B2 47.00(15) 4_656 4_656 ?
O4 Rb3 B5 24.53(16) 4_656 4_656 ?
O6 Rb3 Mg1 123.08(14) 4_656 1_656 ?
O6 Rb3 B2 60.16(17) 4_656 4_656 ?
O6 Rb3 B2 89.31(18) 4_656 3_554 ?
O6 Rb3 B5 23.16(16) 4_656 4_656 ?
O6 Rb3 O1 77.84(14) 4_656 3_554 ?
O6 Rb3 O1 88.88(16) 4_656 1_656 ?
O6 Rb3 O2 82.49(15) 4_656 3_554 ?
O6 Rb3 O3 122.45(15) 4_656 2_544 ?
O6 Rb3 O4 43.31(14) 4_656 4_656 ?
O6 Rb3 O8 124.48(16) 4_656 . ?
O6 Rb3 O10 144.88(15) 4_656 2_554 ?
O8 Rb3 Mg1 107.73(12) . 1_656 ?
O8 Rb3 B2 83.63(18) . 3_554 ?
O8 Rb3 B2 66.88(16) . 4_656 ?
O8 Rb3 B5 108.22(18) . 4_656 ?
O8 Rb3 O1 142.18(14) . 1_656 ?
O8 Rb3 O2 68.30(14) . 3_554 ?
O8 Rb3 O3 86.07(15) . 2_544 ?
O8 Rb3 O4 106.49(14) . 4_656 ?
O8 Rb3 O10 89.98(14) . 2_554 ?
O10 Rb3 Mg1 35.32(10) 2_554 1_656 ?
O10 Rb3 B2 154.48(15) 2_554 4_656 ?
O10 Rb3 B2 88.04(18) 2_554 3_554 ?
O10 Rb3 B5 158.68(18) 2_554 4_656 ?
O10 Rb3 O1 61.73(13) 2_554 1_656 ?
O10 Rb3 O2 107.74(14) 2_554 3_554 ?
O10 Rb3 O4 140.02(13) 2_554 4_656 ?
Rb1 Mg1 Rb2 123.58(8) 1_454 4_455 ?
Rb1 Mg1 Rb3 107.69(8) 1_454 4_455 ?
Rb1 Mg1 Rb3 146.04(7) 1_454 3_554 ?
Rb2 Mg1 Rb3 68.22(6) 4_455 3_554 ?
Rb3 Mg1 Rb1 92.67(8) 1_454 1_454 ?
Rb3 Mg1 Rb2 59.90(6) 4_455 4_455 ?
Rb3 Mg1 Rb2 134.39(8) 1_454 4_455 ?
Rb3 Mg1 Rb3 139.27(8) 1_454 4_455 ?
Rb3 Mg1 Rb3 105.34(7) 4_455 3_554 ?
Rb3 Mg1 Rb3 66.48(6) 1_454 3_554 ?
B1 Mg1 Rb1 54.82(17) 2_443 1_454 ?
B1 Mg1 Rb2 133.2(2) 2_443 4_455 ?
B1 Mg1 Rb3 89.0(2) 2_443 1_454 ?
B1 Mg1 Rb3 75.82(18) 2_443 4_455 ?
B1 Mg1 Rb3 144.1(2) 2_443 3_554 ?
B1 Mg1 B3 95.4(3) 2_443 4_455 ?
B3 Mg1 Rb1 68.78(18) 4_455 1_454 ?
B3 Mg1 Rb2 55.49(17) 4_455 4_455 ?
B3 Mg1 Rb3 67.23(17) 4_455 4_455 ?
B3 Mg1 Rb3 152.98(17) 4_455 1_454 ?
B3 Mg1 Rb3 118.60(19) 4_455 3_554 ?
B4 Mg1 Rb1 89.12(18) 2_453 1_454 ?
B4 Mg1 Rb2 69.74(19) 2_453 4_455 ?
B4 Mg1 Rb3 128.1(2) 2_453 4_455 ?
B4 Mg1 Rb3 63.97(18) 2_453 3_554 ?
B4 Mg1 Rb3 85.9(2) 2_453 1_454 ?
B4 Mg1 B1 143.3(2) 2_453 2_443 ?
B4 Mg1 B3 74.8(3) 2_453 4_455 ?
O1 Mg1 Rb1 155.11(19) . 1_454 ?
O1 Mg1 Rb2 80.82(18) . 4_455 ?
O1 Mg1 Rb3 41.86(16) . 3_554 ?
O1 Mg1 Rb3 78.98(18) . 4_455 ?
O1 Mg1 Rb3 69.24(18) . 1_454 ?
O1 Mg1 B1 106.2(2) . 2_443 ?
O1 Mg1 B3 133.8(3) . 4_455 ?
O1 Mg1 B4 105.8(2) . 2_453 ?
O1 Mg1 O3 102.7(2) . 2_443 ?
O1 Mg1 O10 111.8(3) . 2_453 ?
O3 Mg1 Rb1 52.98(16) 2_443 1_454 ?
O3 Mg1 Rb2 157.81(19) 2_443 4_455 ?
O3 Mg1 Rb3 65.53(17) 2_443 1_454 ?
O3 Mg1 Rb3 98.91(18) 2_443 4_455 ?
O3 Mg1 Rb3 128.54(19) 2_443 3_554 ?
O3 Mg1 B1 24.6(2) 2_443 2_443 ?
O3 Mg1 B3 112.5(3) 2_443 4_455 ?
O3 Mg1 B4 128.4(3) 2_443 2_453 ?
O8 Mg1 Rb1 85.56(17) 4_455 1_454 ?
O8 Mg1 Rb2 44.80(16) 4_455 4_455 ?
O8 Mg1 Rb3 45.32(15) 4_455 4_455 ?
O8 Mg1 Rb3 113.02(18) 4_455 3_554 ?
O8 Mg1 Rb3 175.36(18) 4_455 1_454 ?
O8 Mg1 B1 93.5(3) 4_455 2_443 ?
O8 Mg1 B3 22.8(2) 4_455 4_455 ?
O8 Mg1 B4 89.8(3) 4_455 2_453 ?
O8 Mg1 O1 113.7(2) 4_455 . ?
O8 Mg1 O3 116.3(3) 4_455 2_443 ?
O8 Mg1 O10 107.6(2) 4_455 2_453 ?
O10 Mg1 Rb1 74.25(18) 2_453 1_454 ?
O10 Mg1 Rb2 94.31(18) 2_453 4_455 ?
O10 Mg1 Rb3 151.03(19) 2_453 4_455 ?
O10 Mg1 Rb3 73.08(18) 2_453 3_554 ?
O10 Mg1 Rb3 67.77(18) 2_453 1_454 ?
O10 Mg1 B1 122.9(2) 2_453 2_443 ?
O10 Mg1 B3 87.8(2) 2_453 4_455 ?
O10 Mg1 B4 24.6(2) 2_453 2_453 ?
O10 Mg1 O3 104.3(2) 2_453 2_443 ?
Rb1 B1 Rb2 154.2(3) 2_554 4_455 ?
Rb1 B1 Rb2 72.46(18) 2_554 2_554 ?
Rb1 B1 Rb3 128.9(2) 2_554 4_455 ?
Rb2 B1 Rb2 96.8(2) 2_554 4_455 ?
Rb2 B1 Rb3 76.29(18) 2_554 4_455 ?
Rb2 B1 Rb3 67.77(15) 4_455 4_455 ?
Mg1 B1 Rb1 78.7(2) 2_453 2_554 ?
Mg1 B1 Rb2 82.1(2) 2_453 4_455 ?
Mg1 B1 Rb2 106.3(3) 2_453 2_554 ?
Mg1 B1 Rb3 149.8(3) 2_453 4_455 ?
O2 B1 Rb1 140.4(6) . 2_554 ?
O2 B1 Rb2 57.0(4) . 4_455 ?
O2 B1 Rb2 146.0(5) . 2_554 ?
O2 B1 Rb3 73.7(4) . 4_455 ?
O2 B1 Mg1 92.1(4) . 2_453 ?
O3 B1 Rb1 72.9(4) . 2_554 ?
O3 B1 Rb2 68.8(4) . 2_554 ?
O3 B1 Rb2 81.3(4) . 4_455 ?
O3 B1 Rb3 129.6(5) . 4_455 ?
O3 B1 Mg1 38.0(3) . 2_453 ?
O3 B1 O2 121.0(7) . . ?
O3 B1 O4 121.7(7) . . ?
O4 B1 Rb1 63.8(4) . 2_554 ?
O4 B1 Rb2 132.6(5) . 4_455 ?
O4 B1 Rb2 62.3(4) . 2_554 ?
O4 B1 Rb3 66.1(4) . 4_455 ?
O4 B1 Mg1 142.4(5) . 2_453 ?
O4 B1 O2 117.3(7) . . ?
Rb1 B2 Rb3 134.1(2) 4 4_455 ?
Rb2 B2 Rb1 76.48(18) 3_544 4 ?
Rb2 B2 Rb3 81.88(19) 3_544 4_455 ?
Rb3 B2 Rb1 83.10(19) 3_554 4 ?
Rb3 B2 Rb2 125.7(3) 3_554 3_544 ?
Rb3 B2 Rb3 141.0(3) 3_554 4_455 ?
O1 B2 Rb1 108.5(5) . 4 ?
O1 B2 Rb2 74.6(4) . 3_544 ?
O1 B2 Rb3 65.2(4) . 3_554 ?
O1 B2 Rb3 103.9(5) . 4_455 ?
O1 B2 O2 120.2(6) . . ?
O1 B2 O5 123.8(7) . . ?
O2 B2 Rb1 108.8(4) . 4 ?
O2 B2 Rb2 159.4(5) . 3_544 ?
O2 B2 Rb3 74.9(4) . 3_554 ?
O2 B2 Rb3 80.5(4) . 4_455 ?
O5 B2 Rb1 48.4(4) . 4 ?
O5 B2 Rb2 52.0(4) . 3_544 ?
O5 B2 Rb3 86.6(4) . 4_455 ?
O5 B2 Rb3 131.5(5) . 3_554 ?
O5 B2 O2 116.0(6) . . ?
Rb2 B3 Rb1 131.7(2) . 2_554 ?
Mg1 B3 Rb1 107.7(2) 4_656 2_554 ?
Mg1 B3 Rb2 79.5(2) 4_656 . ?
O7 B3 Rb1 50.0(3) . 2_554 ?
O7 B3 Rb2 175.5(5) . . ?
O7 B3 Mg1 104.2(5) . 4_656 ?
O7 B3 O9 115.8(6) . . ?
O8 B3 Rb1 97.1(5) . 2_554 ?
O8 B3 Rb2 61.4(4) . . ?
O8 B3 Mg1 34.7(3) . 4_656 ?
O8 B3 O7 123.1(7) . . ?
O8 B3 O9 121.1(7) . . ?
O9 B3 Rb1 120.9(5) . 2_554 ?
O9 B3 Rb2 59.7(3) . . ?
O9 B3 Mg1 129.8(5) . 4_656 ?
Mg1 B4 Rb1 117.5(3) 2_443 . ?
O6 B4 Rb1 122.8(5) . . ?
O6 B4 Mg1 97.5(4) . 2_443 ?
O6 B4 O9 116.7(6) . . ?
O9 B4 Rb1 66.4(4) . . ?
O9 B4 Mg1 136.5(5) . 2_443 ?
O10 B4 Rb1 79.9(4) . . ?
O10 B4 Mg1 37.8(3) . 2_443 ?
O10 B4 O6 123.4(7) . . ?
O10 B4 O9 119.8(6) . . ?
Rb1 B5 Rb1 77.78(18) 4 2_554 ?
Rb1 B5 Rb2 152.6(3) 2_554 3_544 ?
Rb1 B5 Rb2 74.9(2) 4 3_544 ?
Rb1 B5 Rb3 139.8(3) 4 4_455 ?
Rb3 B5 Rb1 124.2(3) 4_455 2_554 ?
Rb3 B5 Rb2 79.16(18) 4_455 3_544 ?
O4 B5 Rb1 112.5(5) . 4 ?
O4 B5 Rb1 51.0(3) . 2_554 ?
O4 B5 Rb2 144.1(5) . 3_544 ?
O4 B5 Rb3 73.8(4) . 4_455 ?
O5 B5 Rb1 53.8(4) . 4 ?
O5 B5 Rb1 116.8(5) . 2_554 ?
O5 B5 Rb2 44.4(3) . 3_544 ?
O5 B5 Rb3 86.3(4) . 4_455 ?
O5 B5 O4 109.9(6) . . ?
O6 B5 Rb1 138.1(6) . 4 ?
O6 B5 Rb1 135.1(6) . 2_554 ?
O6 B5 Rb2 69.2(4) . 3_544 ?
O6 B5 Rb3 51.6(3) . 4_455 ?
O6 B5 O4 109.2(7) . . ?
O6 B5 O5 107.7(6) . . ?
O6 B5 O7 112.4(6) . . ?
O7 B5 Rb1 56.6(4) . 4 ?
O7 B5 Rb1 58.7(4) . 2_554 ?
O7 B5 Rb2 104.0(5) . 3_544 ?
O7 B5 Rb3 162.0(5) . 4_455 ?
O7 B5 O4 109.0(6) . . ?
O7 B5 O5 108.6(7) . . ?
Rb3 O1 Rb2 86.14(14) 1_454 3_544 ?
Rb3 O1 Rb2 142.11(19) 3_554 3_544 ?
Rb3 O1 Rb3 84.14(14) 3_554 1_454 ?
Mg1 O1 Rb2 100.8(2) . 3_544 ?
Mg1 O1 Rb3 75.69(17) . 1_454 ?
Mg1 O1 Rb3 112.0(2) . 3_554 ?
B2 O1 Rb2 82.6(4) . 3_544 ?
B2 O1 Rb3 91.0(4) . 3_554 ?
B2 O1 Rb3 154.8(5) . 1_454 ?
B2 O1 Mg1 128.6(5) . . ?
Rb2 O2 Rb3 97.09(14) 4_455 3_554 ?
Rb2 O2 Rb3 74.89(13) 4_455 4_455 ?
Rb3 O2 Rb3 141.45(15) 3_554 4_455 ?
B1 O2 Rb2 98.7(5) . 4_455 ?
B1 O2 Rb3 84.4(4) . 4_455 ?
B1 O2 Rb3 134.1(4) . 3_554 ?
B1 O2 B2 120.9(6) . . ?
B2 O2 Rb2 127.8(4) . 4_455 ?
B2 O2 Rb3 76.7(4) . 4_455 ?
B2 O2 Rb3 79.5(4) . 3_554 ?
Rb1 O3 Rb2 77.16(12) 2_554 2_554 ?
Rb1 O3 Rb2 158.89(18) 2_554 4_455 ?
Rb2 O3 Rb2 100.01(15) 2_554 4_455 ?
Rb3 O3 Rb1 114.76(17) 2_554 2_554 ?
Rb3 O3 Rb2 84.96(14) 2_554 4_455 ?
Rb3 O3 Rb2 80.71(14) 2_554 2_554 ?
Mg1 O3 Rb1 96.4(2) 2_453 2_554 ?
Mg1 O3 Rb2 94.83(18) 2_453 4_455 ?
Mg1 O3 Rb2 153.3(2) 2_453 2_554 ?
Mg1 O3 Rb3 78.66(18) 2_453 2_554 ?
B1 O3 Rb1 82.7(4) . 2_554 ?
B1 O3 Rb2 76.3(4) . 4_455 ?
B1 O3 Rb2 87.8(4) . 2_554 ?
B1 O3 Rb3 156.0(5) . 2_554 ?
B1 O3 Mg1 117.4(5) . 2_453 ?
Rb1 O4 Rb2 83.03(14) 2_554 2_554 ?
Rb1 O4 Rb3 169.08(19) 2_554 4_455 ?
Rb2 O4 Rb3 86.39(15) 2_554 4_455 ?
B1 O4 Rb1 90.8(4) . 2_554 ?
B1 O4 Rb2 93.6(5) . 2_554 ?
B1 O4 Rb3 92.5(4) . 4_455 ?
B1 O4 B5 122.9(6) . . ?
B5 O4 Rb1 105.1(4) . 2_554 ?
B5 O4 Rb2 141.9(4) . 2_554 ?
B5 O4 Rb3 81.7(4) . 4_455 ?
Rb2 O5 Rb1 100.30(17) 3_544 4 ?
B2 O5 Rb1 110.5(5) . 4 ?
B2 O5 Rb2 104.9(4) . 3_544 ?
B2 O5 B5 124.2(6) . . ?
B5 O5 Rb1 101.2(4) . 4 ?
B5 O5 Rb2 113.4(4) . 3_544 ?
Rb3 O6 Rb2 93.22(15) 4_455 3_544 ?
B4 O6 Rb2 109.5(5) . 3_544 ?
B4 O6 Rb3 124.9(5) . 4_455 ?
B4 O6 B5 124.7(6) . . ?
B5 O6 Rb2 87.1(5) . 3_544 ?
B5 O6 Rb3 105.3(4) . 4_455 ?
Rb1 O7 Rb1 94.77(15) 4 2_554 ?
B3 O7 Rb1 125.6(5) . 4 ?
B3 O7 Rb1 109.8(4) . 2_554 ?
B3 O7 B5 124.0(6) . . ?
B5 O7 Rb1 97.2(4) . 2_554 ?
B5 O7 Rb1 98.5(4) . 4 ?
Rb2 O8 Rb3 84.70(14) . . ?
Mg1 O8 Rb2 107.6(2) 4_656 . ?
Mg1 O8 Rb3 106.8(2) 4_656 . ?
B3 O8 Rb2 95.5(4) . . ?
B3 O8 Rb3 127.6(5) . . ?
B3 O8 Mg1 122.5(5) . 4_656 ?
Rb1 O9 Rb2 83.00(14) . . ?
B3 O9 Rb1 123.4(4) . . ?
B3 O9 Rb2 95.5(4) . . ?
B4 O9 Rb1 87.5(4) . . ?
B4 O9 Rb2 138.0(4) . . ?
B4 O9 B3 123.2(6) . . ?
Rb3 O10 Rb1 90.55(15) 2_544 . ?
Mg1 O10 Rb1 165.6(3) 2_443 . ?
Mg1 O10 Rb3 76.91(18) 2_443 2_544 ?
B4 O10 Rb1 76.2(4) . . ?
B4 O10 Rb3 135.7(5) . 2_544 ?
B4 O10 Mg1 117.7(5) . 2_443 ?

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
_geom_torsion_publ_flag
Rb1 B1 O2 Rb2 -154.0(6) 2_554 . . 4_455 ?
Rb1 B1 O2 Rb3 -45.2(11) 2_554 . . 3_554 ?
Rb1 B1 O2 Rb3 132.3(7) 2_554 . . 4_455 ?
Rb1 B1 O2 B2 61.4(10) 2_554 . . . ?
Rb1 B1 O3 Rb2 -77.34(12) 2_554 . . 2_554 ?
Rb1 B1 O3 Rb2 -178.21(18) 2_554 . . 4_455 ?
Rb1 B1 O3 Rb3 -138.4(11) 2_554 . . 2_554 ?
Rb1 B1 O3 Mg1 93.4(4) 2_554 . . 2_453 ?
Rb1 B1 O4 Rb2 83.06(15) 2_554 . . 2_554 ?
Rb1 B1 O4 Rb3 169.6(2) 2_554 . . 4_455 ?
Rb1 B1 O4 B5 -108.7(6) 2_554 . . . ?
Rb1 B2 O1 Rb2 69.6(3) 4 . . 3_544 ?
Rb1 B2 O1 Rb3 5.4(13) 4 . . 1_454 ?
Rb1 B2 O1 Rb3 -72.9(3) 4 . . 3_554 ?
Rb1 B2 O1 Mg1 167.6(3) 4 . . . ?
Rb1 B2 O2 Rb2 168.0(2) 4 . . 4_455 ?
Rb1 B2 O2 Rb3 77.1(3) 4 . . 3_554 ?
Rb1 B2 O2 Rb3 -133.5(3) 4 . . 4_455 ?
Rb1 B2 O2 B1 -58.5(7) 4 . . . ?
Rb1 B2 O5 Rb2 -107.2(4) 4 . . 3_544 ?
Rb1 B2 O5 B5 120.2(7) 4 . . . ?
Rb1 B3 O7 Rb1 111.5(5) 2_554 . . 4 ?
Rb1 B3 O7 B5 -113.9(8) 2_554 . . . ?
Rb1 B3 O8 Rb2 134.04(19) 2_554 . . . ?
Rb1 B3 O8 Rb3 46.5(5) 2_554 . . . ?
Rb1 B3 O8 Mg1 -111.0(4) 2_554 . . 4_656 ?
Rb1 B3 O9 Rb1 -38.0(6) 2_554 . . . ?
Rb1 B3 O9 Rb2 -123.2(3) 2_554 . . . ?
Rb1 B3 O9 B4 73.7(8) 2_554 . . . ?
Rb1 B4 O6 Rb2 174.3(3) . . . 3_544 ?
Rb1 B4 O6 Rb3 -77.1(6) . . . 4_455 ?
Rb1 B4 O6 B5 73.8(9) . . . . ?
Rb1 B4 O9 Rb2 76.6(6) . . . . ?
Rb1 B4 O9 B3 -129.0(7) . . . . ?
Rb1 B4 O10 Rb3 76.3(5) . . . 2_544 ?
Rb1 B4 O10 Mg1 176.2(4) . . . 2_443 ?
Rb1 B5 O4 Rb1 -50.9(4) 4 . . 2_554 ?
Rb1 B5 O4 Rb2 -98.1(6) 2_554 . . 2_554 ?
Rb1 B5 O4 Rb2 -149.1(4) 4 . . 2_554 ?
Rb1 B5 O4 Rb3 137.8(3) 4 . . 4_455 ?
Rb1 B5 O4 Rb3 -171.3(2) 2_554 . . 4_455 ?
Rb1 B5 O4 B1 50.2(8) 4 . . . ?
Rb1 B5 O4 B1 101.1(7) 2_554 . . . ?
Rb1 B5 O5 Rb1 48.4(4) 2_554 . . 4 ?
Rb1 B5 O5 Rb2 154.9(2) 2_554 . . 3_544 ?
Rb1 B5 O5 Rb2 106.5(3) 4 . . 3_544 ?
Rb1 B5 O5 B2 -76.0(8) 2_554 . . . ?
Rb1 B5 O5 B2 -124.4(7) 4 . . . ?
Rb1 B5 O6 Rb2 -164.7(6) 2_554 . . 3_544 ?
Rb1 B5 O6 Rb2 -32.6(6) 4 . . 3_544 ?
Rb1 B5 O6 Rb3 102.8(6) 2_554 . . 4_455 ?
Rb1 B5 O6 Rb3 -125.2(5) 4 . . 4_455 ?
Rb1 B5 O6 B4 -52.8(11) 2_554 . . . ?
Rb1 B5 O6 B4 79.3(10) 4 . . . ?
Rb1 B5 O7 Rb1 95.9(2) 4 . . 2_554 ?
Rb1 B5 O7 Rb1 -95.9(2) 2_554 . . 4 ?
Rb1 B5 O7 B3 -144.2(7) 4 . . . ?
Rb1 B5 O7 B3 119.9(7) 2_554 . . . ?
Rb2 B1 O2 Rb2 44.8(9) 2_554 . . 4_455 ?
Rb2 B1 O2 Rb3 -73.74(16) 4_455 . . 4_455 ?
Rb2 B1 O2 Rb3 108.8(5) 4_455 . . 3_554 ?
Rb2 B1 O2 Rb3 -28.9(8) 2_554 . . 4_455 ?
Rb2 B1 O2 Rb3 153.6(5) 2_554 . . 3_554 ?
Rb2 B1 O2 B2 -99.8(10) 2_554 . . . ?
Rb2 B1 O2 B2 -144.6(7) 4_455 . . . ?
Rb2 B1 O3 Rb1 178.21(18) 4_455 . . 2_554 ?
Rb2 B1 O3 Rb1 77.34(12) 2_554 . . 2_554 ?
Rb2 B1 O3 Rb2 -100.87(15) 2_554 . . 4_455 ?
Rb2 B1 O3 Rb2 100.87(15) 4_455 . . 2_554 ?
Rb2 B1 O3 Rb3 39.8(11) 4_455 . . 2_554 ?
Rb2 B1 O3 Rb3 -61.1(10) 2_554 . . 2_554 ?
Rb2 B1 O3 Mg1 170.8(4) 2_554 . . 2_453 ?
Rb2 B1 O3 Mg1 -88.4(4) 4_455 . . 2_453 ?
Rb2 B1 O4 Rb1 -83.06(15) 2_554 . . 2_554 ?
Rb2 B1 O4 Rb1 -155.6(6) 4_455 . . 2_554 ?
Rb2 B1 O4 Rb2 -72.5(6) 4_455 . . 2_554 ?
Rb2 B1 O4 Rb3 14.0(7) 4_455 . . 4_455 ?
Rb2 B1 O4 Rb3 86.54(17) 2_554 . . 4_455 ?
Rb2 B1 O4 B5 168.3(7) 2_554 . . . ?
Rb2 B1 O4 B5 95.8(8) 4_455 . . . ?
Rb2 B2 O1 Rb3 -64.2(11) 3_544 . . 1_454 ?
Rb2 B2 O1 Rb3 -142.53(17) 3_544 . . 3_554 ?
Rb2 B2 O1 Mg1 98.0(5) 3_544 . . . ?
Rb2 B2 O2 Rb2 -90.2(13) 3_544 . . 4_455 ?
Rb2 B2 O2 Rb3 178.9(14) 3_544 . . 3_554 ?
Rb2 B2 O2 Rb3 -31.7(13) 3_544 . . 4_455 ?
Rb2 B2 O2 B1 43.3(17) 3_544 . . . ?
Rb2 B2 O5 Rb1 107.2(4) 3_544 . . 4 ?
Rb2 B2 O5 B5 -132.5(7) 3_544 . . . ?
Rb2 B3 O8 Rb3 -87.5(4) . . . . ?
Rb2 B3 O8 Mg1 114.9(5) . . . 4_656 ?
Rb2 B3 O9 Rb1 85.3(3) . . . . ?
Rb2 B3 O9 B4 -163.1(7) . . . . ?
Rb2 B5 O4 Rb1 -146.2(7) 3_544 . . 2_554 ?
Rb2 B5 O4 Rb2 115.7(7) 3_544 . . 2_554 ?
Rb2 B5 O4 Rb3 42.5(8) 3_544 . . 4_455 ?
Rb2 B5 O4 B1 -45.1(12) 3_544 . . . ?
Rb2 B5 O5 Rb1 -106.5(3) 3_544 . . 4 ?
Rb2 B5 O5 B2 129.1(8) 3_544 . . . ?
Rb2 B5 O6 Rb3 -92.6(2) 3_544 . . 4_455 ?
Rb2 B5 O6 B4 111.9(7) 3_544 . . . ?
Rb2 B5 O7 Rb1 60.9(3) 3_544 . . 4 ?
Rb2 B5 O7 Rb1 156.8(2) 3_544 . . 2_554 ?
Rb2 B5 O7 B3 -83.3(7) 3_544 . . . ?
Rb3 B1 O2 Rb2 73.74(16) 4_455 . . 4_455 ?
Rb3 B1 O2 Rb3 -177.4(5) 4_455 . . 3_554 ?
Rb3 B1 O2 B2 -70.8(6) 4_455 . . . ?
Rb3 B1 O3 Rb1 126.8(5) 4_455 . . 2_554 ?
Rb3 B1 O3 Rb2 -51.4(4) 4_455 . . 4_455 ?
Rb3 B1 O3 Rb2 49.4(5) 4_455 . . 2_554 ?
Rb3 B1 O3 Rb3 -11.6(15) 4_455 . . 2_554 ?
Rb3 B1 O3 Mg1 -139.8(4) 4_455 . . 2_453 ?
Rb3 B1 O4 Rb1 -169.6(2) 4_455 . . 2_554 ?
Rb3 B1 O4 Rb2 -86.54(17) 4_455 . . 2_554 ?
Rb3 B1 O4 B5 81.7(6) 4_455 . . . ?
Rb3 B2 O1 Rb2 142.53(17) 3_554 . . 3_544 ?
Rb3 B2 O1 Rb2 -77.4(2) 4_455 . . 3_544 ?
Rb3 B2 O1 Rb3 -141.6(9) 4_455 . . 1_454 ?
Rb3 B2 O1 Rb3 78.3(10) 3_554 . . 1_454 ?
Rb3 B2 O1 Rb3 140.1(2) 4_455 . . 3_554 ?
Rb3 B2 O1 Mg1 20.6(7) 4_455 . . . ?
Rb3 B2 O1 Mg1 -119.5(5) 3_554 . . . ?
Rb3 B2 O2 Rb2 90.9(4) 3_554 . . 4_455 ?
Rb3 B2 O2 Rb2 -58.5(4) 4_455 . . 4_455 ?
Rb3 B2 O2 Rb3 -149.40(14) 4_455 . . 3_554 ?
Rb3 B2 O2 Rb3 149.40(14) 3_554 . . 4_455 ?
Rb3 B2 O2 B1 75.0(6) 4_455 . . . ?
Rb3 B2 O2 B1 -135.6(6) 3_554 . . . ?
Rb3 B2 O5 Rb1 -170.4(2) 4_455 . . 4 ?
Rb3 B2 O5 Rb1 -0.1(7) 3_554 . . 4 ?
Rb3 B2 O5 Rb2 82.4(2) 4_455 . . 3_544 ?
Rb3 B2 O5 Rb2 -107.3(5) 3_554 . . 3_544 ?
Rb3 B2 O5 B5 120.1(7) 3_554 . . . ?
Rb3 B2 O5 B5 -50.1(6) 4_455 . . . ?
Rb3 B5 O4 Rb1 171.3(2) 4_455 . . 2_554 ?
Rb3 B5 O4 Rb2 73.2(6) 4_455 . . 2_554 ?
Rb3 B5 O4 B1 -87.6(6) 4_455 . . . ?
Rb3 B5 O5 Rb1 175.18(16) 4_455 . . 4 ?
Rb3 B5 O5 Rb2 -78.3(3) 4_455 . . 3_544 ?
Rb3 B5 O5 B2 50.8(7) 4_455 . . . ?
Rb3 B5 O6 Rb2 92.6(2) 4_455 . . 3_544 ?
Rb3 B5 O6 B4 -155.6(9) 4_455 . . . ?
Rb3 B5 O7 Rb1 -105.1(17) 4_455 . . 2_554 ?
Rb3 B5 O7 Rb1 159.0(17) 4_455 . . 4 ?
Rb3 B5 O7 B3 15(2) 4_455 . . . ?
Mg1 B1 O2 Rb2 -79.2(3) 2_453 . . 4_455 ?
Mg1 B1 O2 Rb3 29.6(6) 2_453 . . 3_554 ?
Mg1 B1 O2 Rb3 -152.9(2) 2_453 . . 4_455 ?
Mg1 B1 O2 B2 136.2(6) 2_453 . . . ?
Mg1 B1 O3 Rb1 -93.4(4) 2_453 . . 2_554 ?
Mg1 B1 O3 Rb2 -170.8(4) 2_453 . . 2_554 ?
Mg1 B1 O3 Rb2 88.4(4) 2_453 . . 4_455 ?
Mg1 B1 O3 Rb3 128.2(13) 2_453 . . 2_554 ?
Mg1 B1 O4 Rb1 -2.4(9) 2_453 . . 2_554 ?
Mg1 B1 O4 Rb2 80.7(9) 2_453 . . 2_554 ?
Mg1 B1 O4 Rb3 167.3(8) 2_453 . . 4_455 ?
Mg1 B1 O4 B5 -111.0(9) 2_453 . . . ?
Mg1 B3 O7 Rb1 10.1(6) 4_656 . . 4 ?
Mg1 B3 O7 Rb1 -101.4(3) 4_656 . . 2_554 ?
Mg1 B3 O7 B5 144.8(6) 4_656 . . . ?
Mg1 B3 O8 Rb2 -114.9(5) 4_656 . . . ?
Mg1 B3 O8 Rb3 157.5(8) 4_656 . . . ?
Mg1 B3 O9 Rb1 125.8(5) 4_656 . . . ?
Mg1 B3 O9 Rb2 40.5(6) 4_656 . . . ?
Mg1 B3 O9 B4 -122.5(7) 4_656 . . . ?
Mg1 B4 O6 Rb2 -56.0(4) 2_443 . . 3_544 ?
Mg1 B4 O6 Rb3 52.7(5) 2_443 . . 4_455 ?
Mg1 B4 O6 B5 -156.4(7) 2_443 . . . ?
Mg1 B4 O9 Rb1 -105.8(7) 2_443 . . . ?
Mg1 B4 O9 Rb2 -29.1(12) 2_443 . . . ?
Mg1 B4 O9 B3 125.2(7) 2_443 . . . ?
Mg1 B4 O10 Rb1 -176.2(4) 2_443 . . . ?
Mg1 B4 O10 Rb3 -99.8(6) 2_443 . . 2_544 ?
O1 B2 O2 Rb2 42.1(10) . . . 4_455 ?
O1 B2 O2 Rb3 100.6(7) . . . 4_455 ?
O1 B2 O2 Rb3 -48.8(7) . . . 3_554 ?
O1 B2 O2 B1 175.6(7) . . . . ?
O1 B2 O5 Rb1 85.2(8) . . . 4 ?
O1 B2 O5 Rb2 -22.0(9) . . . 3_544 ?
O1 B2 O5 B5 -154.5(7) . . . . ?
O2 B1 O3 Rb1 -139.1(7) . . . 2_554 ?
O2 B1 O3 Rb2 42.7(7) . . . 4_455 ?
O2 B1 O3 Rb2 143.6(7) . . . 2_554 ?
O2 B1 O3 Rb3 82.5(14) . . . 2_554 ?
O2 B1 O3 Mg1 -45.7(9) . . . 2_453 ?
O2 B1 O4 Rb1 135.4(7) . . . 2_554 ?
O2 B1 O4 Rb2 -141.5(6) . . . 2_554 ?
O2 B1 O4 Rb3 -55.0(7) . . . 4_455 ?
O2 B1 O4 B5 26.8(11) . . . . ?
O2 B2 O1 Rb2 -164.3(7) . . . 3_544 ?
O2 B2 O1 Rb3 53.2(7) . . . 3_554 ?
O2 B2 O1 Rb3 131.5(9) . . . 1_454 ?
O2 B2 O1 Mg1 -66.3(9) . . . . ?
O2 B2 O5 Rb1 -92.7(7) . . . 4 ?
O2 B2 O5 Rb2 160.1(5) . . . 3_544 ?
O2 B2 O5 B5 27.5(10) . . . . ?
O3 B1 O2 Rb2 -53.1(8) . . . 4_455 ?
O3 B1 O2 Rb3 -126.8(7) . . . 4_455 ?
O3 B1 O2 Rb3 55.8(11) . . . 3_554 ?
O3 B1 O2 B2 162.4(7) . . . . ?
O3 B1 O4 Rb1 -46.5(8) . . . 2_554 ?
O3 B1 O4 Rb2 36.5(8) . . . 2_554 ?
O3 B1 O4 Rb3 123.1(7) . . . 4_455 ?
O3 B1 O4 B5 -155.2(7) . . . . ?
O4 B1 O2 Rb2 125.0(6) . . . 4_455 ?
O4 B1 O2 Rb3 51.3(7) . . . 4_455 ?
O4 B1 O2 Rb3 -126.2(6) . . . 3_554 ?
O4 B1 O2 B2 -19.6(11) . . . . ?
O4 B1 O3 Rb1 42.9(7) . . . 2_554 ?
O4 B1 O3 Rb2 -34.4(7) . . . 2_554 ?
O4 B1 O3 Rb2 -135.3(8) . . . 4_455 ?
O4 B1 O3 Rb3 -95.5(12) . . . 2_554 ?
O4 B1 O3 Mg1 136.4(6) . . . 2_453 ?
O4 B5 O5 Rb1 103.9(5) . . . 4 ?
O4 B5 O5 Rb2 -149.6(4) . . . 3_544 ?
O4 B5 O5 B2 -20.5(10) . . . . ?
O4 B5 O6 Rb2 141.8(5) . . . 3_544 ?
O4 B5 O6 Rb3 49.2(6) . . . 4_455 ?
O4 B5 O6 B4 -106.3(8) . . . . ?
O4 B5 O7 Rb1 -9.1(6) . . . 2_554 ?
O4 B5 O7 Rb1 -105.0(6) . . . 4 ?
O4 B5 O7 B3 110.8(8) . . . . ?
O5 B2 O1 Rb2 17.9(7) . . . 3_544 ?
O5 B2 O1 Rb3 -124.7(7) . . . 3_554 ?
O5 B2 O1 Rb3 -46.4(16) . . . 1_454 ?
O5 B2 O1 Mg1 115.8(8) . . . . ?
O5 B2 O2 Rb2 -139.9(5) . . . 4_455 ?
O5 B2 O2 Rb3 129.2(7) . . . 3_554 ?
O5 B2 O2 Rb3 -81.4(6) . . . 4_455 ?
O5 B2 O2 B1 -6.4(11) . . . . ?
O5 B5 O4 Rb1 -108.9(5) . . . 2_554 ?
O5 B5 O4 Rb2 152.9(5) . . . 2_554 ?
O5 B5 O4 Rb3 79.8(5) . . . 4_455 ?
O5 B5 O4 B1 -7.9(10) . . . . ?
O5 B5 O6 Rb2 22.5(5) . . . 3_544 ?
O5 B5 O6 Rb3 -70.0(6) . . . 4_455 ?
O5 B5 O6 B4 134.4(7) . . . . ?
O5 B5 O7 Rb1 14.7(6) . . . 4 ?
O5 B5 O7 Rb1 110.6(5) . . . 2_554 ?
O5 B5 O7 B3 -129.5(7) . . . . ?
O6 B4 O9 Rb1 116.2(7) . . . . ?
O6 B4 O9 Rb2 -167.2(5) . . . . ?
O6 B4 O9 B3 -12.9(11) . . . . ?
O6 B4 O10 Rb1 -122.7(8) . . . . ?
O6 B4 O10 Rb3 -46.4(11) . . . 2_544 ?
O6 B4 O10 Mg1 53.4(10) . . . 2_443 ?
O6 B5 O4 Rb1 133.1(5) . . . 2_554 ?
O6 B5 O4 Rb2 35.0(10) . . . 2_554 ?
O6 B5 O4 Rb3 -38.2(5) . . . 4_455 ?
O6 B5 O4 B1 -125.8(7) . . . . ?
O6 B5 O5 Rb1 -137.3(5) . . . 4 ?
O6 B5 O5 Rb2 -30.8(7) . . . 3_544 ?
O6 B5 O5 B2 98.3(8) . . . . ?
O6 B5 O7 Rb1 -130.2(6) . . . 2_554 ?
O6 B5 O7 Rb1 133.8(6) . . . 4 ?
O6 B5 O7 B3 -10.4(11) . . . . ?
O7 B3 O8 Rb2 -179.8(7) . . . . ?
O7 B3 O8 Rb3 92.7(8) . . . . ?
O7 B3 O8 Mg1 -64.8(9) . . . 4_656 ?
O7 B3 O9 Rb1 -95.1(6) . . . . ?
O7 B3 O9 Rb2 179.7(6) . . . . ?
O7 B3 O9 B4 16.6(10) . . . . ?
O7 B5 O4 Rb1 10.0(7) . . . 2_554 ?
O7 B5 O4 Rb2 -88.2(8) . . . 2_554 ?
O7 B5 O4 Rb3 -161.3(6) . . . 4_455 ?
O7 B5 O4 B1 111.0(7) . . . . ?
O7 B5 O5 Rb1 -15.2(6) . . . 4 ?
O7 B5 O5 Rb2 91.3(6) . . . 3_544 ?
O7 B5 O5 B2 -139.6(7) . . . . ?
O7 B5 O6 Rb2 -97.1(6) . . . 3_544 ?
O7 B5 O6 Rb3 170.3(5) . . . 4_455 ?
O7 B5 O6 B4 14.8(11) . . . . ?
O8 B3 O7 Rb1 42.3(9) . . . 4 ?
O8 B3 O7 Rb1 -69.2(8) . . . 2_554 ?
O8 B3 O7 B5 176.9(7) . . . . ?
O8 B3 O9 Rb1 84.1(8) . . . . ?
O8 B3 O9 Rb2 -1.2(7) . . . . ?
O8 B3 O9 B4 -164.3(7) . . . . ?
O9 B3 O7 Rb1 109.9(6) . . . 2_554 ?
O9 B3 O7 Rb1 -138.6(5) . . . 4 ?
O9 B3 O7 B5 -4.0(11) . . . . ?
O9 B3 O8 Rb2 1.2(7) . . . . ?
O9 B3 O8 Rb3 -86.4(8) . . . . ?
O9 B3 O8 Mg1 116.1(7) . . . 4_656 ?
O9 B4 O6 Rb2 96.4(6) . . . 3_544 ?
O9 B4 O6 Rb3 -155.0(5) . . . 4_455 ?
O9 B4 O6 B5 -4.1(12) . . . . ?
O9 B4 O10 Rb1 55.1(6) . . . . ?
O9 B4 O10 Rb3 131.5(6) . . . 2_544 ?
O9 B4 O10 Mg1 -128.7(6) . . . 2_443 ?
O10 B4 O6 Rb2 -85.7(8) . . . 3_544 ?
O10 B4 O6 Rb3 23.0(11) . . . 4_455 ?
O10 B4 O6 B5 173.9(8) . . . . ?
O10 B4 O9 Rb1 -61.8(7) . . . . ?
O10 B4 O9 Rb2 14.8(12) . . . . ?
O10 B4 O9 B3 169.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1111_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2298831'
loop_
_audit_author_name
_audit_author_address
'Hongkang Su'
;Xinjiang Technical Institute of Physics and Chemistry, CAS Urumqi , CN
China
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        LiBaAl(BO3)2
_chemical_formula_moiety         'Al B2 Ba Li O6'
_chemical_formula_sum            'Al B2 Ba Li O6'
_chemical_formula_weight         288.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.91610(10)
_cell_length_b                   8.7222(2)
_cell_length_c                   13.2280(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.2900(10)
_cell_angle_gamma                90
_cell_volume                     538.55(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8665
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.494
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0981 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.8370.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8775
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.843
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1196
_reflns_number_total             1233
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0109
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.2417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0257
_refine_ls_wR_factor_ref         0.0259
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.0652(7) -0.0475(4) -0.6123(3) 0.0139(6) Uani 1 1 d . . . . .
Ba1 Ba 0.16244(2) -0.07095(2) -0.13723(2) 0.01066(6) Uani 1 1 d . . . . .
Al1 Al 0.42971(11) -0.16351(6) -0.39315(4) 0.00781(11) Uani 1 1 d . . . . .
B1 B -0.1607(4) -0.2377(2) -0.49271(16) 0.0101(4) Uani 1 1 d . . . . .
B2 B 0.5448(4) 0.1062(2) -0.26656(16) 0.0095(4) Uani 1 1 d . . . . .
O1 O 0.3525(3) -0.00868(14) -0.32135(10) 0.0115(3) Uani 1 1 d . . . . .
O2 O 0.7954(3) 0.13088(15) -0.28246(11) 0.0135(3) Uani 1 1 d . . . . .
O3 O 0.1126(3) -0.19876(14) -0.49781(10) 0.0097(2) Uani 1 1 d . . . . .
O4 O 0.7155(3) -0.13118(15) -0.44272(10) 0.0118(3) Uani 1 1 d . . . . .
O5 O -0.2818(3) -0.37008(15) -0.53454(11) 0.0144(3) Uani 1 1 d . . . . .
O6 O 0.4554(3) 0.18083(15) -0.19125(11) 0.0166(3) Uani 1 1 d . . . . .


_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
Li1 Li1 3.335(7) 3_554 ?
Li1 Ba1 3.312(3) 3_554 ?
Li1 Ba1 3.393(3) 4 ?
Li1 Al1 3.063(3) . ?
Li1 Al1 3.070(3) 3_554 ?
Li1 Al1 3.073(3) 3_654 ?
Li1 B1 2.816(4) 3_554 ?
Li1 B1 2.755(4) . ?
Li1 O1 2.024(4) 3_554 ?
Li1 O2 1.880(4) 3_654 ?
Li1 O3 1.967(3) . ?
Li1 O4 1.905(4) 3_654 ?
Ba1 B1 3.297(2) 4_556 ?
Ba1 B2 3.297(2) . ?
Ba1 B2 3.358(2) 1_455 ?
Ba1 O1 2.9202(13) . ?
Ba1 O2 2.8053(13) 1_455 ?
Ba1 O2 2.8413(13) 2_644 ?
Ba1 O3 2.7891(12) 4_556 ?
Ba1 O5 2.7821(14) 2_554 ?
Ba1 O5 2.9566(13) 4_556 ?
Ba1 O5 2.6916(13) 4_656 ?
Ba1 O6 2.8380(13) . ?
Al1 O1 1.7597(14) . ?
Al1 O3 1.7569(14) . ?
Al1 O4 1.7495(13) . ?
Al1 O6 1.7358(14) 2_644 ?
B1 O3 1.408(2) . ?
B1 O4 1.387(2) 1_455 ?
B1 O5 1.337(2) . ?
B2 O1 1.412(2) . ?
B2 O2 1.331(2) . ?
B2 O6 1.372(2) . ?

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
Li1 Li1 Ba1 113.74(14) 3_554 4 ?
Ba1 Li1 Li1 135.62(16) 3_554 3_554 ?
Ba1 Li1 Ba1 102.86(9) 3_554 4 ?
Al1 Li1 Li1 57.15(10) . 3_554 ?
Al1 Li1 Li1 102.12(14) 3_654 3_554 ?
Al1 Li1 Li1 56.95(10) 3_554 3_554 ?
Al1 Li1 Ba1 164.50(12) . 3_554 ?
Al1 Li1 Ba1 81.58(8) 3_654 3_554 ?
Al1 Li1 Ba1 116.89(10) 3_654 4 ?
Al1 Li1 Ba1 79.34(8) 3_554 3_554 ?
Al1 Li1 Ba1 136.66(11) 3_554 4 ?
Al1 Li1 Ba1 73.11(7) . 4 ?
Al1 Li1 Al1 106.31(10) 3_554 3_654 ?
Al1 Li1 Al1 114.10(10) . 3_554 ?
Al1 Li1 Al1 86.97(9) . 3_654 ?
B1 Li1 Li1 54.07(10) . 3_554 ?
B1 Li1 Li1 52.40(10) 3_554 3_554 ?
B1 Li1 Ba1 155.18(13) 3_554 4 ?
B1 Li1 Ba1 99.77(10) 3_554 3_554 ?
B1 Li1 Ba1 63.87(8) . 4 ?
B1 Li1 Ba1 133.77(13) . 3_554 ?
B1 Li1 Al1 144.61(13) . 3_654 ?
B1 Li1 Al1 82.38(10) 3_554 . ?
B1 Li1 Al1 83.24(10) . 3_554 ?
B1 Li1 Al1 56.70(7) 3_554 3_654 ?
B1 Li1 Al1 57.95(8) 3_554 3_554 ?
B1 Li1 Al1 58.60(8) . . ?
B1 Li1 B1 106.46(12) . 3_554 ?
O1 Li1 Li1 82.74(14) 3_554 3_554 ?
O1 Li1 Ba1 60.82(9) 3_554 3_554 ?
O1 Li1 Ba1 110.50(13) 3_554 4 ?
O1 Li1 Al1 124.58(14) 3_554 3_654 ?
O1 Li1 Al1 134.68(15) 3_554 . ?
O1 Li1 Al1 32.98(7) 3_554 3_554 ?
O1 Li1 B1 81.83(12) 3_554 . ?
O1 Li1 B1 89.39(13) 3_554 3_554 ?
O2 Li1 Li1 166.5(2) 3_654 3_554 ?
O2 Li1 Ba1 57.82(9) 3_654 3_554 ?
O2 Li1 Ba1 56.87(9) 3_654 4 ?
O2 Li1 Al1 76.68(11) 3_654 3_654 ?
O2 Li1 Al1 109.39(14) 3_654 . ?
O2 Li1 Al1 136.48(16) 3_654 3_554 ?
O2 Li1 B1 131.60(16) 3_654 3_554 ?
O2 Li1 B1 119.90(15) 3_654 . ?
O2 Li1 O1 109.19(17) 3_654 3_554 ?
O2 Li1 O3 109.15(17) 3_654 . ?
O2 Li1 O4 107.77(17) 3_654 3_654 ?
O3 Li1 Li1 59.33(11) . 3_554 ?
O3 Li1 Ba1 154.28(15) . 3_554 ?
O3 Li1 Ba1 55.29(8) . 4 ?
O3 Li1 Al1 118.94(14) . 3_654 ?
O3 Li1 Al1 32.49(7) . . ?
O3 Li1 Al1 106.70(13) . 3_554 ?
O3 Li1 B1 104.57(14) . 3_554 ?
O3 Li1 B1 29.01(7) . . ?
O3 Li1 O1 110.81(16) . 3_554 ?
O4 Li1 Li1 72.56(13) 3_654 3_554 ?
O4 Li1 Ba1 95.74(12) 3_654 3_554 ?
O4 Li1 Ba1 139.41(15) 3_654 4 ?
O4 Li1 Al1 31.22(7) 3_654 3_654 ?
O4 Li1 Al1 81.85(11) 3_654 3_554 ?
O4 Li1 Al1 79.37(12) 3_654 . ?
O4 Li1 B1 123.71(16) 3_654 . ?
O4 Li1 B1 26.10(7) 3_654 3_554 ?
O4 Li1 O1 110.07(16) 3_654 3_554 ?
O4 Li1 O3 109.78(17) 3_654 . ?
Li1 Ba1 B2 51.62(7) 3_554 1_455 ?
B1 Ba1 Li1 131.68(7) 4_556 3_554 ?
B1 Ba1 B2 90.30(5) 4_556 1_455 ?
B2 Ba1 Li1 53.36(7) . 3_554 ?
B2 Ba1 B1 174.40(5) . 4_556 ?
B2 Ba1 B2 95.25(5) . 1_455 ?
O1 Ba1 Li1 37.23(6) . 3_554 ?
O1 Ba1 B1 156.38(4) . 4_556 ?
O1 Ba1 B2 25.34(4) . . ?
O1 Ba1 B2 87.95(4) . 1_455 ?
O1 Ba1 O5 153.04(4) . 4_556 ?
O2 Ba1 Li1 87.30(6) 2_644 3_554 ?
O2 Ba1 Li1 34.55(6) 1_455 3_554 ?
O2 Ba1 B1 81.86(4) 2_644 4_556 ?
O2 Ba1 B1 113.04(4) 1_455 4_556 ?
O2 Ba1 B2 72.50(4) 1_455 . ?
O2 Ba1 B2 22.75(4) 1_455 1_455 ?
O2 Ba1 B2 113.03(4) 2_644 1_455 ?
O2 Ba1 B2 96.59(4) 2_644 . ?
O2 Ba1 O1 67.51(4) 1_455 . ?
O2 Ba1 O1 77.20(4) 2_644 . ?
O2 Ba1 O2 115.153(17) 1_455 2_644 ?
O2 Ba1 O5 99.42(4) 2_644 4_556 ?
O2 Ba1 O5 90.84(4) 1_455 4_556 ?
O2 Ba1 O6 67.06(4) 1_455 . ?
O3 Ba1 Li1 144.48(6) 4_556 3_554 ?
O3 Ba1 B1 25.01(4) 4_556 4_556 ?
O3 Ba1 B2 149.71(4) 4_556 . ?
O3 Ba1 B2 114.54(4) 4_556 1_455 ?
O3 Ba1 O1 143.41(3) 4_556 . ?
O3 Ba1 O2 67.66(4) 4_556 2_644 ?
O3 Ba1 O2 137.19(4) 4_556 1_455 ?
O3 Ba1 O5 48.71(3) 4_556 4_556 ?
O3 Ba1 O6 151.71(4) 4_556 . ?
O5 Ba1 Li1 122.61(6) 2_554 3_554 ?
O5 Ba1 Li1 116.58(6) 4_556 3_554 ?
O5 Ba1 Li1 122.36(6) 4_656 3_554 ?
O5 Ba1 B1 82.05(4) 2_554 4_556 ?
O5 Ba1 B1 23.90(4) 4_556 4_556 ?
O5 Ba1 B1 102.01(5) 4_656 4_556 ?
O5 Ba1 B2 68.53(4) 4_556 1_455 ?
O5 Ba1 B2 163.23(4) 4_656 1_455 ?
O5 Ba1 B2 72.40(5) 4_656 . ?
O5 Ba1 B2 160.68(4) 4_556 . ?
O5 Ba1 B2 96.90(4) 2_554 . ?
O5 Ba1 B2 92.95(4) 2_554 1_455 ?
O5 Ba1 O1 121.56(4) 2_554 . ?
O5 Ba1 O1 85.22(4) 4_656 . ?
O5 Ba1 O2 80.34(4) 4_656 2_644 ?
O5 Ba1 O2 95.14(4) 2_554 1_455 ?
O5 Ba1 O2 142.97(4) 4_656 1_455 ?
O5 Ba1 O2 149.36(4) 2_554 2_644 ?
O5 Ba1 O3 87.32(4) 2_554 4_556 ?
O5 Ba1 O3 79.32(4) 4_656 4_556 ?
O5 Ba1 O5 74.41(4) 2_554 4_556 ?
O5 Ba1 O5 77.74(4) 4_656 2_554 ?
O5 Ba1 O5 120.93(5) 4_656 4_556 ?
O5 Ba1 O6 76.11(4) 4_656 . ?
O5 Ba1 O6 74.02(4) 2_554 . ?
O6 Ba1 Li1 62.97(6) . 3_554 ?
O6 Ba1 B1 155.88(4) . 4_556 ?
O6 Ba1 B2 87.98(5) . 1_455 ?
O6 Ba1 B2 24.41(4) . . ?
O6 Ba1 O1 47.59(4) . . ?
O6 Ba1 O2 120.79(4) . 2_644 ?
O6 Ba1 O5 139.18(4) . 4_556 ?
Li1 Al1 Li1 106.31(10) 3_554 3_654 ?
Li1 Al1 Li1 65.90(10) . 3_554 ?
Li1 Al1 Li1 93.03(9) . 3_654 ?
Li1 Al1 Ba1 108.41(6) 3_554 4 ?
Li1 Al1 Ba1 57.39(6) . 4 ?
Li1 Al1 Ba1 116.11(6) 3_654 4 ?
O1 Al1 Li1 95.52(8) . . ?
O1 Al1 Li1 80.63(8) . 3_654 ?
O1 Al1 Li1 38.76(8) . 3_554 ?
O1 Al1 Ba1 147.02(5) . 4 ?
O3 Al1 Li1 36.96(7) . . ?
O3 Al1 Li1 67.03(8) . 3_554 ?
O3 Al1 Li1 129.34(8) . 3_654 ?
O3 Al1 Ba1 41.39(4) . 4 ?
O3 Al1 O1 105.74(6) . . ?
O4 Al1 Li1 130.37(8) . 3_554 ?
O4 Al1 Li1 34.36(8) . 3_654 ?
O4 Al1 Li1 83.81(8) . . ?
O4 Al1 Ba1 83.44(5) . 4 ?
O4 Al1 O1 114.41(7) . . ?
O4 Al1 O3 110.56(7) . . ?
O6 Al1 Li1 123.64(8) 2_644 3_554 ?
O6 Al1 Li1 110.85(8) 2_644 3_654 ?
O6 Al1 Li1 147.45(8) 2_644 . ?
O6 Al1 Ba1 91.45(5) 2_644 4 ?
O6 Al1 O1 109.56(7) 2_644 . ?
O6 Al1 O3 113.52(7) 2_644 . ?
O6 Al1 O4 103.28(7) 2_644 . ?
Li1 B1 Li1 73.54(12) . 3_554 ?
Li1 B1 Ba1 122.39(9) 3_554 2_544 ?
Li1 B1 Ba1 151.17(10) . 2_544 ?
Li1 B1 Ba1 134.21(10) 3_554 4 ?
Li1 B1 Ba1 67.51(8) . 4 ?
Ba1 B1 Ba1 86.45(5) 4 2_544 ?
O3 B1 Li1 78.27(12) . 3_554 ?
O3 B1 Li1 42.65(10) . . ?
O3 B1 Ba1 112.76(11) . 2_544 ?
O3 B1 Ba1 56.88(9) . 4 ?
O4 B1 Li1 37.18(10) 1_455 3_554 ?
O4 B1 Li1 100.77(13) 1_455 . ?
O4 B1 Ba1 105.20(11) 1_455 2_544 ?
O4 B1 Ba1 168.24(13) 1_455 4 ?
O4 B1 O3 115.44(16) 1_455 . ?
O5 B1 Li1 161.96(15) . 3_554 ?
O5 B1 Li1 119.33(15) . . ?
O5 B1 Ba1 63.63(10) . 4 ?
O5 B1 Ba1 52.81(9) . 2_544 ?
O5 B1 O3 119.76(17) . . ?
O5 B1 O4 124.80(17) . 1_455 ?
Ba1 B2 Ba1 95.25(5) . 1_655 ?
O1 B2 Ba1 106.71(11) . 1_655 ?
O1 B2 Ba1 62.26(9) . . ?
O2 B2 Ba1 149.84(13) . . ?
O2 B2 Ba1 54.61(9) . 1_655 ?
O2 B2 O1 122.51(17) . . ?
O2 B2 O6 124.15(17) . . ?
O6 B2 Ba1 107.01(12) . 1_655 ?
O6 B2 Ba1 58.73(9) . . ?
O6 B2 O1 113.19(16) . . ?
Li1 O1 Ba1 81.95(10) 3_554 . ?
Al1 O1 Li1 108.25(11) . 3_554 ?
Al1 O1 Ba1 119.15(6) . . ?
B2 O1 Li1 118.39(15) . 3_554 ?
B2 O1 Ba1 92.40(10) . . ?
B2 O1 Al1 126.78(12) . . ?
Li1 O2 Ba1 89.48(11) 3_654 2_654 ?
Li1 O2 Ba1 87.63(11) 3_654 1_655 ?
Ba1 O2 Ba1 136.36(5) 1_655 2_654 ?
B2 O2 Li1 128.70(16) . 3_654 ?
B2 O2 Ba1 102.64(11) . 1_655 ?
B2 O2 Ba1 112.74(11) . 2_654 ?
Li1 O3 Ba1 89.29(11) . 4 ?
Al1 O3 Li1 110.54(12) . . ?
Al1 O3 Ba1 114.00(6) . 4 ?
B1 O3 Li1 108.33(15) . . ?
B1 O3 Ba1 98.11(10) . 4 ?
B1 O3 Al1 128.95(12) . . ?
Al1 O4 Li1 114.42(12) . 3_654 ?
B1 O4 Li1 116.72(15) 1_655 3_654 ?
B1 O4 Al1 126.51(12) 1_655 . ?
Ba1 O5 Ba1 120.93(5) 4_455 4 ?
Ba1 O5 Ba1 105.59(4) 2_544 4 ?
Ba1 O5 Ba1 102.26(4) 4_455 2_544 ?
B1 O5 Ba1 92.47(11) . 4 ?
B1 O5 Ba1 128.58(12) . 4_455 ?
B1 O5 Ba1 104.69(11) . 2_544 ?
Al1 O6 Ba1 122.12(7) 2_654 . ?
B2 O6 Ba1 96.85(10) . . ?
B2 O6 Al1 136.39(13) . 2_654 ?

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
_geom_torsion_publ_flag
Li1 Al1 O1 Li1 39.13(16) . . . 3_554 ?
Li1 Al1 O1 Li1 131.31(15) 3_654 . . 3_554 ?
Li1 Al1 O1 Ba1 130.00(8) . . . . ?
Li1 Al1 O1 Ba1 90.87(12) 3_554 . . . ?
Li1 Al1 O1 Ba1 -137.82(8) 3_654 . . . ?
Li1 Al1 O1 B2 -19.34(15) 3_654 . . . ?
Li1 Al1 O1 B2 -111.51(15) . . . . ?
Li1 Al1 O1 B2 -150.6(2) 3_554 . . . ?
Li1 Al1 O3 Li1 -12.7(2) 3_654 . . . ?
Li1 Al1 O3 Li1 79.96(14) 3_554 . . . ?
Li1 Al1 O3 Ba1 98.76(13) . . . 4 ?
Li1 Al1 O3 Ba1 178.72(9) 3_554 . . 4 ?
Li1 Al1 O3 Ba1 86.03(10) 3_654 . . 4 ?
Li1 Al1 O3 B1 -137.3(2) . . . . ?
Li1 Al1 O3 B1 -150.02(15) 3_654 . . . ?
Li1 Al1 O3 B1 -57.33(15) 3_554 . . . ?
Li1 Al1 O4 Li1 53.81(13) 3_554 . . 3_654 ?
Li1 Al1 O4 Li1 104.65(13) . . . 3_654 ?
Li1 Al1 O4 B1 161.9(2) 3_654 . . 1_655 ?
Li1 Al1 O4 B1 -93.46(16) . . . 1_655 ?
Li1 Al1 O4 B1 -144.30(15) 3_554 . . 1_655 ?
Li1 B1 O3 Li1 -78.36(15) 3_554 . . . ?
Li1 B1 O3 Ba1 -91.95(12) . . . 4 ?
Li1 B1 O3 Ba1 -170.31(8) 3_554 . . 4 ?
Li1 B1 O3 Al1 138.0(2) . . . . ?
Li1 B1 O3 Al1 59.64(14) 3_554 . . . ?
Li1 B1 O5 Ba1 38.5(6) 3_554 . . 4_455 ?
Li1 B1 O5 Ba1 172.3(5) 3_554 . . 4 ?
Li1 B1 O5 Ba1 39.81(14) . . . 4 ?
Li1 B1 O5 Ba1 146.63(12) . . . 2_544 ?
Li1 B1 O5 Ba1 -80.9(5) 3_554 . . 2_544 ?
Li1 B1 O5 Ba1 -94.03(16) . . . 4_455 ?
Ba1 Al1 O1 Li1 6.88(16) 4 . . 3_554 ?
Ba1 Al1 O1 Ba1 97.75(9) 4 . . . ?
Ba1 Al1 O1 B2 -143.77(12) 4 . . . ?
Ba1 Al1 O3 Li1 -98.76(13) 4 . . . ?
Ba1 Al1 O3 B1 123.95(17) 4 . . . ?
Ba1 Al1 O4 Li1 162.44(13) 4 . . 3_654 ?
Ba1 Al1 O4 B1 -35.68(14) 4 . . 1_655 ?
Ba1 B1 O3 Li1 161.23(12) 2_544 . . . ?
Ba1 B1 O3 Li1 91.95(12) 4 . . . ?
Ba1 B1 O3 Ba1 69.28(9) 2_544 . . 4 ?
Ba1 B1 O3 Al1 -130.05(14) 4 . . . ?
Ba1 B1 O3 Al1 -60.77(16) 2_544 . . . ?
Ba1 B1 O5 Ba1 -106.82(6) 2_544 . . 4 ?
Ba1 B1 O5 Ba1 119.34(14) 2_544 . . 4_455 ?
Ba1 B1 O5 Ba1 106.82(6) 4 . . 2_544 ?
Ba1 B1 O5 Ba1 -133.84(13) 4 . . 4_455 ?
Ba1 B2 O1 Li1 82.15(13) . . . 3_554 ?
Ba1 B2 O1 Li1 169.29(12) 1_655 . . 3_554 ?
Ba1 B2 O1 Ba1 87.14(7) 1_655 . . . ?
Ba1 B2 O1 Al1 -42.66(16) 1_655 . . . ?
Ba1 B2 O1 Al1 -129.80(13) . . . . ?
Ba1 B2 O2 Li1 99.1(3) . . . 3_654 ?
Ba1 B2 O2 Li1 97.21(19) 1_655 . . 3_654 ?
Ba1 B2 O2 Ba1 -152.0(2) . . . 2_654 ?
Ba1 B2 O2 Ba1 -153.93(11) 1_655 . . 2_654 ?
Ba1 B2 O2 Ba1 1.9(3) . . . 1_655 ?
Ba1 B2 O6 Ba1 -85.76(8) 1_655 . . . ?
Ba1 B2 O6 Al1 68.74(19) 1_655 . . 2_654 ?
Ba1 B2 O6 Al1 154.5(2) . . . 2_654 ?
O1 Al1 O3 Li1 77.98(13) . . . . ?
O1 Al1 O3 Ba1 176.74(6) . . . 4 ?
O1 Al1 O3 B1 -59.31(16) . . . . ?
O1 Al1 O4 Li1 11.39(15) . . . 3_654 ?
O1 Al1 O4 B1 173.28(14) . . . 1_655 ?
O1 B2 O2 Li1 9.2(3) . . . 3_654 ?
O1 B2 O2 Ba1 -88.01(18) . . . 1_655 ?
O1 B2 O2 Ba1 118.05(16) . . . 2_654 ?
O1 B2 O6 Ba1 31.50(16) . . . . ?
O1 B2 O6 Al1 -173.99(13) . . . 2_654 ?
O2 B2 O1 Li1 -132.44(19) . . . 3_554 ?
O2 B2 O1 Ba1 145.42(17) . . . . ?
O2 B2 O1 Al1 15.6(3) . . . . ?
O2 B2 O6 Ba1 -144.14(17) . . . . ?
O2 B2 O6 Al1 10.4(3) . . . 2_654 ?
O3 Al1 O1 Li1 2.92(12) . . . 3_554 ?
O3 Al1 O1 Ba1 93.79(7) . . . . ?
O3 Al1 O1 B2 -147.73(14) . . . . ?
O3 Al1 O4 Li1 130.62(13) . . . 3_654 ?
O3 Al1 O4 B1 -67.49(16) . . . 1_655 ?
O3 B1 O5 Ba1 -143.45(13) . . . 4_455 ?
O3 B1 O5 Ba1 97.21(16) . . . 2_544 ?
O3 B1 O5 Ba1 -9.61(17) . . . 4 ?
O4 Al1 O1 Li1 124.82(12) . . . 3_554 ?
O4 Al1 O1 Ba1 -144.31(6) . . . . ?
O4 Al1 O1 B2 -25.82(17) . . . . ?
O4 Al1 O3 Li1 -46.37(13) . . . . ?
O4 Al1 O3 Ba1 52.39(8) . . . 4 ?
O4 Al1 O3 B1 176.34(14) . . . . ?
O4 B1 O3 Li1 -77.82(19) 1_455 . . . ?
O4 B1 O3 Ba1 -169.77(13) 1_455 . . 4 ?
O4 B1 O3 Al1 60.2(2) 1_455 . . . ?
O4 B1 O5 Ba1 170.45(17) 1_455 . . 4 ?
O4 B1 O5 Ba1 36.6(3) 1_455 . . 4_455 ?
O4 B1 O5 Ba1 -82.72(19) 1_455 . . 2_544 ?
O5 B1 O3 Li1 102.2(2) . . . . ?
O5 B1 O3 Ba1 10.29(19) . . . 4 ?
O5 B1 O3 Al1 -119.76(17) . . . . ?
O6 Al1 O1 Li1 -119.78(12) 2_644 . . 3_554 ?
O6 Al1 O1 Ba1 -28.91(9) 2_644 . . . ?
O6 Al1 O1 B2 89.58(15) 2_644 . . . ?
O6 Al1 O3 Li1 -161.89(12) 2_644 . . . ?
O6 Al1 O3 Ba1 -63.13(8) 2_644 . . 4 ?
O6 Al1 O3 B1 60.82(16) 2_644 . . . ?
O6 Al1 O4 Li1 -107.62(14) 2_644 . . 3_654 ?
O6 Al1 O4 B1 54.27(16) 2_644 . . 1_655 ?
O6 B2 O1 Li1 51.8(2) . . . 3_554 ?
O6 B2 O1 Ba1 -30.31(15) . . . . ?
O6 B2 O1 Al1 -160.11(12) . . . . ?
O6 B2 O2 Li1 -175.55(18) . . . 3_654 ?
O6 B2 O2 Ba1 87.24(19) . . . 1_655 ?
O6 B2 O2 Ba1 -66.7(2) . . . 2_654 ?

_olex2_submission_special_instructions 'No special instructions were received'
