# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_asd
_database_code_depnum_ccdc_archive 'CCDC 2245289'
loop_
_audit_author_name
_audit_author_address
'juan chen'
;beijing institute of technonloy
China
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H3 Al B6 Cs K O13'
_chemical_formula_weight         474.87

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'
Cs Cs -0.3680 2.1192 '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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1570(5)
_cell_length_b                   8.2856(9)
_cell_length_c                   11.4588(12)
_cell_angle_alpha                72.981(9)
_cell_angle_beta                 82.041(7)
_cell_angle_gamma                88.474(7)
_cell_volume                     643.42(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1959
_cell_measurement_theta_min      4.9860
_cell_measurement_theta_max      28.1890

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.333
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6393
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.642
_diffrn_reflns_theta_max         29.616
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3001
_reflns_number_gt                2525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0383P)²+0.2924P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3001
_refine_ls_number_parameters     211
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_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_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
B1 B 0.6979(5) 0.1472(5) 0.5992(3) 0.0203(7) Uani 1 1 d . . . . .
B2 B 0.7688(6) 0.0396(5) 0.4255(3) 0.0266(8) Uani 1 1 d . . . . .
B3 B 0.7605(5) 0.3481(5) 0.3869(3) 0.0180(7) Uani 1 1 d . . . . .
B4 B 1.0110(5) 0.5477(5) 0.2595(3) 0.0181(7) Uani 1 1 d . . . . .
B5 B 0.6903(5) 0.5962(5) 0.2161(3) 0.0190(7) Uani 1 1 d . . . . .
B6 B 0.2408(5) 0.8832(5) -0.0646(3) 0.0216(7) Uani 1 1 d . . . . .
O1 O 0.6694(3) 0.1176(3) 0.72168(19) 0.0264(5) Uani 1 1 d . . . . .
O2 O 0.7351(4) 0.0105(3) 0.5514(2) 0.0295(5) Uani 1 1 d . . . . .
O3 O 0.7974(5) -0.0999(4) 0.3848(2) 0.0463(8) Uani 1 1 d D . . . .
O4 O 0.7714(3) 0.1954(3) 0.3452(2) 0.0260(5) Uani 1 1 d . . . . .
O5 O 0.6897(3) 0.3053(3) 0.51869(19) 0.0232(5) Uani 1 1 d . . . . .
O6 O 0.6307(3) 0.4672(3) 0.3185(2) 0.0235(5) Uani 1 1 d . . . . .
O7 O 0.9487(3) 0.4241(3) 0.3640(2) 0.0259(5) Uani 1 1 d . . . . .
O8 O 1.1946(3) 0.5880(3) 0.2321(2) 0.0244(5) Uani 1 1 d . . . . .
O9 O 0.8831(3) 0.6298(3) 0.1808(2) 0.0237(5) Uani 1 1 d . . . . .
O10 O 0.5732(3) 0.6951(3) 0.1462(2) 0.0258(5) Uani 1 1 d . . . . .
O11 O 0.2751(3) 0.9004(3) 0.0425(2) 0.0254(5) Uani 1 1 d . . . . .
O12 O 0.3140(4) 0.7556(4) -0.1093(2) 0.0359(6) Uani 1 1 d D . . . .
O13 O 0.1269(4) 0.9950(4) -0.1377(2) 0.0332(6) Uani 1 1 d D . . . .
Al Al 0.34454(12) 0.76320(12) 0.17534(8) 0.01610(19) Uani 1 1 d . . . . .
Cs Cs 0.75719(3) -0.24516(3) 0.87276(2) 0.03841(10) Uani 1 1 d . . . . .
K K 0.71024(10) -0.38557(10) 0.54663(7) 0.02588(17) Uani 1 1 d . . . . .
H3 H 0.812(10) -0.082(9) 0.3072(13) 0.11(2) Uiso 1 1 d D . . . .
H12 H 0.298(8) 0.741(8) -0.177(3) 0.08(2) Uiso 1 1 d D . . . .
H13 H 0.098(7) 1.084(4) -0.119(5) 0.059(16) Uiso 1 1 d 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
B1 O1 1.339(4) . ?
B1 O5 1.369(4) . ?
B1 O2 1.400(4) . ?
B1 Cs 3.860(4) . ?
B2 O4 1.347(5) . ?
B2 O3 1.367(5) . ?
B2 O2 1.379(4) . ?
B2 K 3.401(4) . ?
B3 O7 1.460(4) . ?
B3 O5 1.465(4) . ?
B3 O6 1.467(4) . ?
B3 O4 1.474(5) . ?
B3 K 3.239(4) 1_565 ?
B3 K 3.376(4) 2_656 ?
B4 O8 1.336(4) . ?
B4 O7 1.356(4) . ?
B4 O9 1.396(4) . ?
B4 K 3.171(3) 2_756 ?
B4 Cs 3.556(4) 2_756 ?
B5 O10 1.335(4) . ?
B5 O6 1.361(4) . ?
B5 O9 1.395(4) . ?
B5 Cs 3.731(4) 1_564 ?
B6 O11 1.333(4) . ?
B6 O12 1.366(5) . ?
B6 O13 1.385(4) . ?
B6 Cs 3.848(4) 1_564 ?
B6 Cs 3.867(4) 1_464 ?
O1 Al 1.739(2) 2_666 ?
O1 Cs 3.095(2) . ?
O2 K 3.308(3) . ?
O2 Cs 3.694(2) . ?
O3 K 2.573(3) . ?
O3 H3 0.850(10) . ?
O5 K 2.683(2) 1_565 ?
O5 K 3.065(2) 2_656 ?
O6 K 2.689(2) 2_656 ?
O6 K 3.311(2) 1_565 ?
O7 K 2.751(2) 2_756 ?
O7 K 3.253(3) 1_565 ?
O8 Al 1.737(3) 1_655 ?
O8 K 2.763(2) 2_756 ?
O8 Cs 3.386(3) 2_756 ?
O9 Cs 3.611(2) 1_564 ?
O10 Al 1.737(2) . ?
O10 Cs 3.127(2) 1_564 ?
O11 Al 1.738(2) . ?
O11 Cs 3.268(2) 2_666 ?
O12 Cs 3.150(3) 1_564 ?
O12 H12 0.842(10) . ?
O13 Cs 3.321(3) 1_464 ?
O13 H13 0.839(10) . ?
Al O8 1.737(3) 1_455 ?
Al O1 1.739(2) 2_666 ?
Al K 3.7387(13) 2_656 ?
Al Cs 3.9305(11) 2_666 ?
Al Cs 4.2476(10) 1_564 ?
Cs O10 3.127(2) 1_546 ?
Cs O12 3.150(3) 1_546 ?
Cs O11 3.268(2) 2_666 ?
Cs O13 3.321(3) 1_646 ?
Cs O8 3.386(3) 2_756 ?
Cs B4 3.556(4) 2_756 ?
Cs O9 3.611(2) 1_546 ?
Cs B5 3.731(4) 1_546 ?
Cs B6 3.848(4) 1_546 ?
K O5 2.683(2) 1_545 ?
K O6 2.689(2) 2_656 ?
K O7 2.751(2) 2_756 ?
K O8 2.763(2) 2_756 ?
K O5 3.065(2) 2_656 ?
K B4 3.171(3) 2_756 ?
K B3 3.239(4) 1_545 ?
K O7 3.253(3) 1_545 ?
K O6 3.311(2) 1_545 ?
K B3 3.376(4) 2_656 ?

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
O1 B1 O5 122.8(3) . . ?
O1 B1 O2 118.7(3) . . ?
O5 B1 O2 118.6(3) . . ?
O1 B1 Cs 46.51(17) . . ?
O5 B1 Cs 167.3(2) . . ?
O2 B1 Cs 72.70(17) . . ?
O4 B2 O3 120.9(3) . . ?
O4 B2 O2 122.8(3) . . ?
O3 B2 O2 116.3(3) . . ?
O4 B2 K 160.5(2) . . ?
O3 B2 K 42.87(17) . . ?
O2 B2 K 74.4(2) . . ?
O7 B3 O5 109.6(3) . . ?
O7 B3 O6 110.1(3) . . ?
O5 B3 O6 108.7(3) . . ?
O7 B3 O4 108.8(3) . . ?
O5 B3 O4 110.5(3) . . ?
O6 B3 O4 109.1(3) . . ?
O7 B3 K 77.53(18) . 1_565 ?
O5 B3 K 55.03(15) . 1_565 ?
O6 B3 K 79.81(18) . 1_565 ?
O4 B3 K 165.4(2) . 1_565 ?
O7 B3 K 148.6(2) . 2_656 ?
O5 B3 K 65.19(15) . 2_656 ?
O6 B3 K 50.36(13) . 2_656 ?
O4 B3 K 101.58(19) . 2_656 ?
K B3 K 74.86(8) 1_565 2_656 ?
O8 B4 O7 119.6(3) . . ?
O8 B4 O9 120.7(3) . . ?
O7 B4 O9 119.7(3) . . ?
O8 B4 K 60.22(16) . 2_756 ?
O7 B4 K 59.79(15) . 2_756 ?
O9 B4 K 174.5(2) . 2_756 ?
O8 B4 Cs 71.83(18) . 2_756 ?
O7 B4 Cs 90.7(2) . 2_756 ?
O9 B4 Cs 106.62(19) . 2_756 ?
K B4 Cs 78.87(8) 2_756 2_756 ?
O10 B5 O6 123.4(3) . . ?
O10 B5 O9 117.1(3) . . ?
O6 B5 O9 119.4(3) . . ?
O10 B5 Cs 53.52(16) . 1_564 ?
O6 B5 Cs 147.1(2) . 1_564 ?
O9 B5 Cs 74.24(17) . 1_564 ?
O11 B6 O12 122.8(3) . . ?
O11 B6 O13 121.4(3) . . ?
O12 B6 O13 115.8(3) . . ?
O11 B6 Cs 89.17(19) . 1_564 ?
O12 B6 Cs 50.05(17) . 1_564 ?
O13 B6 Cs 132.0(2) . 1_564 ?
O11 B6 Cs 124.6(2) . 1_464 ?
O12 B6 Cs 86.4(2) . 1_464 ?
O13 B6 Cs 56.92(18) . 1_464 ?
Cs B6 Cs 136.14(11) 1_564 1_464 ?
B1 O1 Al 136.8(2) . 2_666 ?
B1 O1 Cs 115.2(2) . . ?
Al O1 Cs 105.33(9) 2_666 . ?
B2 O2 B1 119.3(3) . . ?
B2 O2 K 81.9(2) . . ?
B1 O2 K 156.2(2) . . ?
B2 O2 Cs 153.3(2) . . ?
B1 O2 Cs 86.09(18) . . ?
K O2 Cs 75.19(5) . . ?
B2 O3 K 115.9(2) . . ?
B2 O3 H3 116(5) . . ?
K O3 H3 126(5) . . ?
B2 O4 B3 121.7(3) . . ?
B1 O5 B3 123.9(3) . . ?
B1 O5 K 132.10(19) . 1_565 ?
B3 O5 K 98.37(18) . 1_565 ?
B1 O5 K 111.43(19) . 2_656 ?
B3 O5 K 89.09(17) . 2_656 ?
K O5 K 88.55(7) 1_565 2_656 ?
B5 O6 B3 122.9(2) . . ?
B5 O6 K 132.03(19) . 2_656 ?
B3 O6 K 104.81(17) . 2_656 ?
B5 O6 K 103.2(2) . 1_565 ?
B3 O6 K 74.33(17) . 1_565 ?
K O6 K 83.50(6) 2_656 1_565 ?
B4 O7 B3 122.5(2) . . ?
B4 O7 K 95.00(17) . 2_756 ?
B3 O7 K 141.97(18) . 2_756 ?
B4 O7 K 105.7(2) . 1_565 ?
B3 O7 K 76.48(17) . 1_565 ?
K O7 K 100.73(7) 2_756 1_565 ?
B4 O8 Al 140.8(2) . 1_655 ?
B4 O8 K 94.97(19) . 2_756 ?
Al O8 K 110.27(10) 1_655 2_756 ?
B4 O8 Cs 86.15(19) . 2_756 ?
Al O8 Cs 123.17(11) 1_655 2_756 ?
K O8 Cs 87.69(7) 2_756 2_756 ?
B5 O9 B4 119.7(2) . . ?
B5 O9 Cs 83.93(17) . 1_564 ?
B4 O9 Cs 147.57(19) . 1_564 ?
B5 O10 Al 133.9(2) . . ?
B5 O10 Cs 106.41(19) . 1_564 ?
Al O10 Cs 118.87(10) . 1_564 ?
B6 O11 Al 134.1(2) . . ?
B6 O11 Cs 127.0(2) . 2_666 ?
Al O11 Cs 98.84(10) . 2_666 ?
B6 O12 Cs 110.5(2) . 1_564 ?
B6 O12 H12 126(4) . . ?
Cs O12 H12 102(4) 1_564 . ?
B6 O13 Cs 102.6(2) . 1_464 ?
B6 O13 H13 117(4) . . ?
Cs O13 H13 114(3) 1_464 . ?
O10 Al O8 108.76(12) . 1_455 ?
O10 Al O11 110.76(12) . . ?
O8 Al O11 110.88(12) 1_455 . ?
O10 Al O1 111.14(12) . 2_666 ?
O8 Al O1 110.97(12) 1_455 2_666 ?
O11 Al O1 104.30(12) . 2_666 ?
O10 Al K 86.04(8) . 2_656 ?
O8 Al K 43.88(8) 1_455 2_656 ?
O11 Al K 154.46(9) . 2_656 ?
O1 Al K 86.13(8) 2_666 2_656 ?
O10 Al Cs 120.50(9) . 2_666 ?
O8 Al Cs 130.65(8) 1_455 2_666 ?
O11 Al Cs 55.24(8) . 2_666 ?
O1 Al Cs 49.42(8) 2_666 2_666 ?
K Al Cs 132.93(3) 2_656 2_666 ?
O10 Al Cs 40.15(7) . 1_564 ?
O8 Al Cs 115.66(9) 1_455 1_564 ?
O11 Al Cs 71.74(8) . 1_564 ?
O1 Al Cs 131.28(9) 2_666 1_564 ?
K Al Cs 118.72(3) 2_656 1_564 ?
Cs Al Cs 104.28(2) 2_666 1_564 ?
O1 Cs O10 108.87(6) . 1_546 ?
O1 Cs O12 76.21(7) . 1_546 ?
O10 Cs O12 69.67(6) 1_546 1_546 ?
O1 Cs O11 51.03(6) . 2_666 ?
O10 Cs O11 66.74(6) 1_546 2_666 ?
O12 Cs O11 87.49(6) 1_546 2_666 ?
O1 Cs O13 73.24(6) . 1_646 ?
O10 Cs O13 100.75(6) 1_546 1_646 ?
O12 Cs O13 142.73(7) 1_546 1_646 ?
O11 Cs O13 56.63(6) 2_666 1_646 ?
O1 Cs O8 126.24(6) . 2_756 ?
O10 Cs O8 116.84(6) 1_546 2_756 ?
O12 Cs O8 94.07(6) 1_546 2_756 ?
O11 Cs O8 176.41(5) 2_666 2_756 ?
O13 Cs O8 121.19(6) 1_646 2_756 ?
O1 Cs B4 123.71(7) . 2_756 ?
O10 Cs B4 127.13(7) 1_546 2_756 ?
O12 Cs B4 115.49(7) 1_546 2_756 ?
O11 Cs B4 155.60(7) 2_666 2_756 ?
O13 Cs B4 99.17(7) 1_646 2_756 ?
O8 Cs B4 22.02(7) 2_756 2_756 ?
O1 Cs O9 126.17(6) . 1_546 ?
O10 Cs O9 39.64(5) 1_546 1_546 ?
O12 Cs O9 108.63(6) 1_546 1_546 ?
O11 Cs O9 75.28(6) 2_666 1_546 ?
O13 Cs O9 74.29(5) 1_646 1_546 ?
O8 Cs O9 107.21(6) 2_756 1_546 ?
B4 Cs O9 102.93(7) 2_756 1_546 ?
O1 Cs O2 39.38(6) . . ?
O10 Cs O2 144.19(6) 1_546 . ?
O12 Cs O2 83.52(6) 1_546 . ?
O11 Cs O2 89.48(5) 2_666 . ?
O13 Cs O2 86.20(6) 1_646 . ?
O8 Cs O2 87.48(5) 2_756 . ?
B4 Cs O2 85.36(7) 2_756 . ?
O9 Cs O2 159.71(5) 1_546 . ?
O1 Cs B5 124.72(7) . 1_546 ?
O10 Cs B5 20.07(6) 1_546 1_546 ?
O12 Cs B5 86.99(7) 1_546 1_546 ?
O11 Cs B5 76.38(7) 2_666 1_546 ?
O13 Cs B5 93.17(7) 1_646 1_546 ?
O8 Cs B5 106.92(7) 2_756 1_546 ?
B4 Cs B5 111.16(8) 2_756 1_546 ?
O9 Cs B5 21.83(6) 1_546 1_546 ?
O2 Cs B5 163.31(7) . 1_546 ?
O1 Cs B6 65.82(7) . 1_546 ?
O10 Cs B6 61.52(7) 1_546 1_546 ?
O12 Cs B6 19.42(8) 1_546 1_546 ?
O11 Cs B6 68.14(7) 2_666 1_546 ?
O13 Cs B6 124.11(8) 1_646 1_546 ?
O8 Cs B6 113.47(7) 2_756 1_546 ?
B4 Cs B6 134.85(8) 2_756 1_546 ?
O9 Cs B6 100.82(6) 1_546 1_546 ?
O2 Cs B6 85.36(7) . 1_546 ?
B5 Cs B6 81.19(7) 1_546 1_546 ?
O1 Cs B1 18.29(7) . . ?
O10 Cs B1 126.35(7) 1_546 . ?
O12 Cs B1 80.52(7) 1_546 . ?
O11 Cs B1 68.44(7) 2_666 . ?
O13 Cs B1 77.18(7) 1_646 . ?
O8 Cs B1 108.60(7) 2_756 . ?
B4 Cs B1 105.65(8) 2_756 . ?
O9 Cs B1 142.21(7) 1_546 . ?
O2 Cs B1 21.21(7) . . ?
B5 Cs B1 143.00(8) 1_546 . ?
B6 Cs B1 75.52(8) 1_546 . ?
O3 K O5 129.98(8) . 1_545 ?
O3 K O6 124.88(10) . 2_656 ?
O5 K O6 84.05(7) 1_545 2_656 ?
O3 K O7 95.18(9) . 2_756 ?
O5 K O7 97.01(8) 1_545 2_756 ?
O6 K O7 126.03(7) 2_656 2_756 ?
O3 K O8 140.95(9) . 2_756 ?
O5 K O8 78.17(7) 1_545 2_756 ?
O6 K O8 78.22(7) 2_656 2_756 ?
O7 K O8 49.92(6) 2_756 2_756 ?
O3 K O5 84.20(9) . 2_656 ?
O5 K O5 91.45(7) 1_545 2_656 ?
O6 K O5 48.38(6) 2_656 2_656 ?
O7 K O5 169.36(7) 2_756 2_656 ?
O8 K O5 126.50(6) 2_756 2_656 ?
O3 K B4 119.38(10) . 2_756 ?
O5 K B4 85.74(8) 1_545 2_756 ?
O6 K B4 102.51(8) 2_656 2_756 ?
O7 K B4 25.21(8) 2_756 2_756 ?
O8 K B4 24.82(8) 2_756 2_756 ?
O5 K B4 150.85(8) 2_656 2_756 ?
O3 K B3 103.47(9) . 1_545 ?
O5 K B3 26.59(8) 1_545 1_545 ?
O6 K B3 103.39(8) 2_656 1_545 ?
O7 K B3 99.67(8) 2_756 1_545 ?
O8 K B3 99.88(8) 2_756 1_545 ?
O5 K B3 90.79(8) 2_656 1_545 ?
B4 K B3 99.09(9) 2_756 1_545 ?
O3 K O7 89.45(8) . 1_545 ?
O5 K O7 46.28(6) 1_545 1_545 ?
O6 K O7 128.85(7) 2_656 1_545 ?
O7 K O7 79.27(7) 2_756 1_545 ?
O8 K O7 98.60(7) 2_756 1_545 ?
O5 K O7 111.32(6) 2_656 1_545 ?
B4 K O7 87.36(8) 2_756 1_545 ?
B3 K O7 25.99(7) 1_545 1_545 ?
O3 K O2 44.61(7) . . ?
O5 K O2 174.35(7) 1_545 . ?
O6 K O2 98.36(7) 2_656 . ?
O7 K O2 85.74(7) 2_756 . ?
O8 K O2 107.29(7) 2_756 . ?
O5 K O2 86.40(6) 2_656 . ?
B4 K O2 98.68(8) 2_756 . ?
B3 K O2 148.08(8) 1_545 . ?
O7 K O2 130.02(6) 1_545 . ?
O3 K O6 87.85(7) . 1_545 ?
O5 K O6 45.36(6) 1_545 1_545 ?
O6 K O6 96.50(6) 2_656 1_545 ?
O7 K O6 122.08(7) 2_756 1_545 ?
O8 K O6 123.39(7) 2_756 1_545 ?
O5 K O6 68.54(6) 2_656 1_545 ?
B4 K O6 124.92(8) 2_756 1_545 ?
B3 K O6 25.85(7) 1_545 1_545 ?
O7 K O6 42.87(5) 1_545 1_545 ?
O2 K O6 129.07(6) . 1_545 ?
O3 K B3 101.26(10) . 2_656 ?
O5 K B3 94.94(8) 1_545 2_656 ?
O6 K B3 24.84(7) 2_656 2_656 ?
O7 K B3 145.91(8) 2_756 2_656 ?
O8 K B3 102.27(8) 2_756 2_656 ?
O5 K B3 25.72(7) 2_656 2_656 ?
B4 K B3 125.61(9) 2_756 2_656 ?
B3 K B3 105.14(8) 1_545 2_656 ?
O7 K B3 130.03(8) 1_545 2_656 ?
O2 K B3 85.39(8) . 2_656 ?
O6 K B3 88.45(7) 1_545 2_656 ?

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
O5 B1 O1 Al -13.1(5) . . . 2_666 ?
O2 B1 O1 Al 167.8(2) . . . 2_666 ?
Cs B1 O1 Al 158.2(4) . . . 2_666 ?
O5 B1 O1 Cs -171.3(2) . . . . ?
O2 B1 O1 Cs 9.6(4) . . . . ?
O4 B2 O2 B1 1.4(5) . . . . ?
O3 B2 O2 B1 -177.7(3) . . . . ?
K B2 O2 B1 -168.5(3) . . . . ?
O4 B2 O2 K 169.9(4) . . . . ?
O3 B2 O2 K -9.2(3) . . . . ?
O4 B2 O2 Cs -159.1(3) . . . . ?
O3 B2 O2 Cs 21.8(7) . . . . ?
K B2 O2 Cs 31.0(5) . . . . ?
O1 B1 O2 B2 -178.6(3) . . . . ?
O5 B1 O2 B2 2.2(5) . . . . ?
Cs B1 O2 B2 -171.4(3) . . . . ?
O1 B1 O2 K 30.7(7) . . . . ?
O5 B1 O2 K -148.5(4) . . . . ?
Cs B1 O2 K 37.9(5) . . . . ?
O1 B1 O2 Cs -7.2(3) . . . . ?
O5 B1 O2 Cs 173.6(3) . . . . ?
O4 B2 O3 K -166.0(3) . . . . ?
O2 B2 O3 K 13.1(4) . . . . ?
O3 B2 O4 B3 -173.6(3) . . . . ?
O2 B2 O4 B3 7.4(5) . . . . ?
K B2 O4 B3 156.9(6) . . . . ?
O7 B3 O4 B2 102.9(3) . . . . ?
O5 B3 O4 B2 -17.5(4) . . . . ?
O6 B3 O4 B2 -136.9(3) . . . . ?
K B3 O4 B2 -10.9(11) 1_565 . . . ?
K B3 O4 B2 -85.1(3) 2_656 . . . ?
O1 B1 O5 B3 165.7(3) . . . . ?
O2 B1 O5 B3 -15.1(5) . . . . ?
Cs B1 O5 B3 135.9(9) . . . . ?
O1 B1 O5 K 18.3(5) . . . 1_565 ?
O2 B1 O5 K -162.5(2) . . . 1_565 ?
Cs B1 O5 K -11.5(12) . . . 1_565 ?
O1 B1 O5 K -90.2(3) . . . 2_656 ?
O2 B1 O5 K 88.9(3) . . . 2_656 ?
Cs B1 O5 K -120.1(9) . . . 2_656 ?
O7 B3 O5 B1 -98.1(3) . . . . ?
O6 B3 O5 B1 141.5(3) . . . . ?
O4 B3 O5 B1 21.8(4) . . . . ?
K B3 O5 B1 -156.2(3) 1_565 . . . ?
K B3 O5 B1 115.4(3) 2_656 . . . ?
O7 B3 O5 K 58.1(3) . . . 1_565 ?
O6 B3 O5 K -62.3(2) . . . 1_565 ?
O4 B3 O5 K 178.0(2) . . . 1_565 ?
K B3 O5 K -88.40(8) 2_656 . . 1_565 ?
O7 B3 O5 K 146.5(2) . . . 2_656 ?
O6 B3 O5 K 26.1(2) . . . 2_656 ?
O4 B3 O5 K -93.6(2) . . . 2_656 ?
K B3 O5 K 88.40(8) 1_565 . . 2_656 ?
O10 B5 O6 B3 173.2(3) . . . . ?
O9 B5 O6 B3 -7.2(5) . . . . ?
Cs B5 O6 B3 100.1(4) 1_564 . . . ?
O10 B5 O6 K -13.9(5) . . . 2_656 ?
O9 B5 O6 K 165.7(2) . . . 2_656 ?
Cs B5 O6 K -87.0(4) 1_564 . . 2_656 ?
O10 B5 O6 K -107.1(3) . . . 1_565 ?
O9 B5 O6 K 72.6(3) . . . 1_565 ?
Cs B5 O6 K 179.8(3) 1_564 . . 1_565 ?
O7 B3 O6 B5 23.3(4) . . . . ?
O5 B3 O6 B5 143.3(3) . . . . ?
O4 B3 O6 B5 -96.1(3) . . . . ?
K B3 O6 B5 95.8(3) 1_565 . . . ?
K B3 O6 B5 174.5(3) 2_656 . . . ?
O7 B3 O6 K -151.3(2) . . . 2_656 ?
O5 B3 O6 K -31.2(3) . . . 2_656 ?
O4 B3 O6 K 89.3(2) . . . 2_656 ?
K B3 O6 K -78.71(10) 1_565 . . 2_656 ?
O7 B3 O6 K -72.6(2) . . . 1_565 ?
O5 B3 O6 K 47.5(2) . . . 1_565 ?
O4 B3 O6 K 168.1(2) . . . 1_565 ?
K B3 O6 K 78.71(10) 2_656 . . 1_565 ?
O8 B4 O7 B3 -166.3(3) . . . . ?
O9 B4 O7 B3 12.7(5) . . . . ?
K B4 O7 B3 -173.6(3) 2_756 . . . ?
Cs B4 O7 B3 -96.9(3) 2_756 . . . ?
O8 B4 O7 K 7.3(3) . . . 2_756 ?
O9 B4 O7 K -173.7(3) . . . 2_756 ?
Cs B4 O7 K 76.68(9) 2_756 . . 2_756 ?
O8 B4 O7 K 109.9(3) . . . 1_565 ?
O9 B4 O7 K -71.0(3) . . . 1_565 ?
K B4 O7 K 102.64(11) 2_756 . . 1_565 ?
Cs B4 O7 K 179.32(6) 2_756 . . 1_565 ?
O5 B3 O7 B4 -145.6(3) . . . . ?
O6 B3 O7 B4 -26.0(4) . . . . ?
O4 B3 O7 B4 93.5(4) . . . . ?
K B3 O7 B4 -100.1(3) 1_565 . . . ?
K B3 O7 B4 -71.3(5) 2_656 . . . ?
O5 B3 O7 K 44.8(5) . . . 2_756 ?
O6 B3 O7 K 164.3(2) . . . 2_756 ?
O4 B3 O7 K -76.1(4) . . . 2_756 ?
K B3 O7 K 90.2(3) 1_565 . . 2_756 ?
K B3 O7 K 119.0(3) 2_656 . . 2_756 ?
O5 B3 O7 K -45.4(2) . . . 1_565 ?
O6 B3 O7 K 74.1(2) . . . 1_565 ?
O4 B3 O7 K -166.3(2) . . . 1_565 ?
K B3 O7 K 28.8(3) 2_656 . . 1_565 ?
O7 B4 O8 Al -138.3(3) . . . 1_655 ?
O9 B4 O8 Al 42.7(5) . . . 1_655 ?
K B4 O8 Al -131.0(3) 2_756 . . 1_655 ?
Cs B4 O8 Al 141.7(3) 2_756 . . 1_655 ?
O7 B4 O8 K -7.2(3) . . . 2_756 ?
O9 B4 O8 K 173.7(3) . . . 2_756 ?
Cs B4 O8 K -87.34(7) 2_756 . . 2_756 ?
O7 B4 O8 Cs 80.1(3) . . . 2_756 ?
O9 B4 O8 Cs -98.9(3) . . . 2_756 ?
K B4 O8 Cs 87.34(7) 2_756 . . 2_756 ?
O10 B5 O9 B4 170.6(3) . . . . ?
O6 B5 O9 B4 -9.1(5) . . . . ?
Cs B5 O9 B4 -156.5(3) 1_564 . . . ?
O10 B5 O9 Cs -33.0(3) . . . 1_564 ?
O6 B5 O9 Cs 147.4(3) . . . 1_564 ?
O8 B4 O9 B5 -174.5(3) . . . . ?
O7 B4 O9 B5 6.4(5) . . . . ?
Cs B4 O9 B5 107.1(3) 2_756 . . . ?
O8 B4 O9 Cs 53.2(5) . . . 1_564 ?
O7 B4 O9 Cs -125.8(3) . . . 1_564 ?
Cs B4 O9 Cs -25.1(4) 2_756 . . 1_564 ?
O6 B5 O10 Al 29.6(5) . . . . ?
O9 B5 O10 Al -150.0(3) . . . . ?
Cs B5 O10 Al 169.3(4) 1_564 . . . ?
O6 B5 O10 Cs -139.7(3) . . . 1_564 ?
O9 B5 O10 Cs 40.6(3) . . . 1_564 ?
O12 B6 O11 Al -22.6(5) . . . . ?
O13 B6 O11 Al 157.2(3) . . . . ?
Cs B6 O11 Al -62.0(3) 1_564 . . . ?
Cs B6 O11 Al 88.0(3) 1_464 . . . ?
O12 B6 O11 Cs 157.9(2) . . . 2_666 ?
O13 B6 O11 Cs -22.3(4) . . . 2_666 ?
Cs B6 O11 Cs 118.51(17) 1_564 . . 2_666 ?
Cs B6 O11 Cs -91.5(3) 1_464 . . 2_666 ?
O11 B6 O12 Cs -55.8(4) . . . 1_564 ?
O13 B6 O12 Cs 124.3(3) . . . 1_564 ?
Cs B6 O12 Cs 174.65(10) 1_464 . . 1_564 ?
O11 B6 O13 Cs -113.4(3) . . . 1_464 ?
O12 B6 O13 Cs 66.5(3) . . . 1_464 ?
Cs B6 O13 Cs 124.9(2) 1_564 . . 1_464 ?
B5 O10 Al O8 -60.4(3) . . . 1_455 ?
Cs O10 Al O8 107.87(13) 1_564 . . 1_455 ?
B5 O10 Al O11 177.5(3) . . . . ?
Cs O10 Al O11 -14.22(17) 1_564 . . . ?
B5 O10 Al O1 62.0(3) . . . 2_666 ?
Cs O10 Al O1 -129.69(12) 1_564 . . 2_666 ?
B5 O10 Al K -22.3(3) . . . 2_656 ?
Cs O10 Al K 146.01(11) 1_564 . . 2_656 ?
B5 O10 Al Cs 116.4(3) . . . 2_666 ?
Cs O10 Al Cs -75.26(13) 1_564 . . 2_666 ?
B5 O10 Al Cs -168.3(4) . . . 1_564 ?
B6 O11 Al O10 67.0(3) . . . . ?
Cs O11 Al O10 -113.43(11) 2_666 . . . ?
B6 O11 Al O8 -53.9(3) . . . 1_455 ?
Cs O11 Al O8 125.73(10) 2_666 . . 1_455 ?
B6 O11 Al O1 -173.4(3) . . . 2_666 ?
Cs O11 Al O1 6.22(12) 2_666 . . 2_666 ?
B6 O11 Al K -61.5(4) . . . 2_656 ?
Cs O11 Al K 118.08(18) 2_666 . . 2_656 ?
B6 O11 Al Cs -179.6(3) . . . 2_666 ?
B6 O11 Al Cs 57.4(3) . . . 1_564 ?
Cs O11 Al Cs -123.03(7) 2_666 . . 1_564 ?

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_ASD
_database_code_depnum_ccdc_archive 'CCDC 2245291'
loop_
_audit_author_name
_audit_author_address
'juan chen'
;beijing institute of technonloy
China
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 Al4 B14 Cs6 O32'
_chemical_formula_weight         1572.75

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'
Cs Cs -0.3680 2.1192 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.2648(9)
_cell_length_b                   15.2916(12)
_cell_length_c                   9.9900(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1873.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3464
_cell_measurement_theta_min      5.0990
_cell_measurement_theta_max      29.3480

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.788
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.970
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8942
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.745
_diffrn_reflns_theta_max         29.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2330
_reflns_number_gt                2073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0602P)²+7.6785P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0070(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2330
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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_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
B1 B 0.4174(4) 0.7026(3) 0.4490(5) 0.0168(9) Uani 1 1 d . . . . .
B2 B 0.5000 0.7761(5) 0.2500 0.0164(13) Uani 1 2 d S T P . .
B3 B 0.5577(4) 0.8120(3) 0.4810(5) 0.0151(9) Uani 1 1 d . . . . .
B4 B 0.2676(4) 0.4451(3) 0.6531(5) 0.0168(9) Uani 1 1 d . . . . .
O1 O 0.6239(3) 0.8545(2) 0.5657(3) 0.0201(6) Uani 1 1 d . . . . .
O2 O 0.5560(3) 0.8305(2) 0.3475(3) 0.0192(7) Uani 1 1 d . . . . .
O3 O 0.4179(3) 0.7203(2) 0.3154(3) 0.0220(7) Uani 1 1 d . . . . .
O4 O 0.4875(3) 0.7490(2) 0.5328(3) 0.0198(6) Uani 1 1 d . . . . .
O5 O 0.3497(3) 0.6433(3) 0.5014(3) 0.0277(8) Uani 1 1 d . . . . .
O6 O 0.2224(3) 0.4963(2) 0.5574(3) 0.0205(7) Uani 1 1 d . . . . .
O7 O 0.2548(3) 0.4628(2) 0.7844(3) 0.0171(6) Uani 1 1 d . . . . .
O8 O 0.3218(4) 0.3714(3) 0.6118(4) 0.0529(14) Uani 1 1 d . . . . .
H8 H 0.3590 0.3351 0.6708 0.063 Uiso 1 1 d R U . . .
Al Al 0.24077(10) 0.58018(8) 0.44465(12) 0.0115(3) Uani 1 1 d . . . . .
Cs1 Cs 0.5000 1.01455(3) 0.2500 0.02368(16) Uani 1 2 d S T P . .
Cs2 Cs 0.31087(3) 0.66474(2) 0.80395(3) 0.02836(15) 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
B1 O5 1.336(6) . ?
B1 O3 1.362(6) . ?
B1 O4 1.394(6) . ?
B1 Cs2 3.749(5) 2_564 ?
B1 Cs2 3.823(5) . ?
B2 O2 1.453(5) . ?
B2 O2 1.453(5) 3_655 ?
B2 O3 1.473(5) . ?
B2 O3 1.473(5) 3_655 ?
B2 Cs1 3.646(7) . ?
B2 Cs2 3.9554(17) 4_566 ?
B2 Cs2 3.9554(17) 2_564 ?
B3 O1 1.342(6) . ?
B3 O2 1.363(6) . ?
B3 O4 1.391(6) . ?
B3 Cs2 3.505(5) 3_656 ?
B3 Cs1 3.842(5) 5_676 ?
B3 Cs1 3.927(5) . ?
B4 O7 1.349(6) . ?
B4 O6 1.355(6) . ?
B4 O8 1.371(6) . ?
B4 Cs1 3.477(5) 2_565 ?
B4 Cs2 3.719(5) . ?
B4 Cs2 3.908(5) 7_565 ?
O1 Al 1.750(3) 4_566 ?
O1 Cs1 3.116(3) 5_676 ?
O1 Cs2 3.279(3) 3_656 ?
O2 Cs1 3.057(3) . ?
O2 Cs2 3.474(3) 4_566 ?
O3 Cs2 3.313(4) 2_564 ?
O4 Cs2 3.231(3) 3_656 ?
O4 Cs2 3.700(3) . ?
O5 Al 1.743(4) . ?
O5 Cs2 3.077(3) . ?
O6 Al 1.722(3) . ?
O6 Cs1 3.343(3) 2_565 ?
O6 Cs2 3.695(3) 7_565 ?
O6 Cs2 3.726(3) . ?
O7 Al 1.739(3) 7_566 ?
O7 Cs1 3.163(3) 2_565 ?
O7 Cs2 3.169(3) . ?
O8 Cs2 3.128(4) 7_565 ?
O8 H8 0.9302 . ?
Al O7 1.739(3) 7_565 ?
Al O1 1.750(3) 4_466 ?
Al Cs1 3.6754(12) 6_556 ?
Al Cs2 3.9109(13) . ?
Al Cs2 4.0917(12) 7_565 ?
Al Cs2 4.1942(12) 2_564 ?
Cs1 O2 3.057(3) 3_655 ?
Cs1 O1 3.116(3) 5_676 ?
Cs1 O1 3.116(3) 7_575 ?
Cs1 O7 3.163(3) 4_566 ?
Cs1 O7 3.163(3) 2_564 ?
Cs1 O6 3.342(3) 2_564 ?
Cs1 O6 3.342(3) 4_566 ?
Cs1 B4 3.477(5) 4_566 ?
Cs1 B4 3.477(5) 2_564 ?
Cs1 Al 3.6754(12) 6_666 ?
Cs2 O8 3.128(4) 7_566 ?
Cs2 O4 3.231(3) 3_656 ?
Cs2 O1 3.279(3) 3_656 ?
Cs2 O3 3.313(4) 2_565 ?
Cs2 O2 3.474(3) 4_466 ?
Cs2 B3 3.505(5) 3_656 ?
Cs2 O6 3.695(3) 7_566 ?

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
O5 B1 O3 121.4(4) . . ?
O5 B1 O4 119.6(4) . . ?
O3 B1 O4 119.0(4) . . ?
O5 B1 Cs2 93.2(3) . 2_564 ?
O3 B1 Cs2 61.1(2) . 2_564 ?
O4 B1 Cs2 114.6(3) . 2_564 ?
O5 B1 Cs2 47.3(2) . . ?
O3 B1 Cs2 160.2(3) . . ?
O4 B1 Cs2 74.4(2) . . ?
Cs2 B1 Cs2 100.68(12) 2_564 . ?
O2 B2 O2 110.3(5) . 3_655 ?
O2 B2 O3 110.93(18) . . ?
O2 B2 O3 107.82(19) 3_655 . ?
O2 B2 O3 107.82(19) . 3_655 ?
O2 B2 O3 110.93(18) 3_655 3_655 ?
O3 B2 O3 109.1(5) . 3_655 ?
O2 B2 Cs1 55.1(3) . . ?
O2 B2 Cs1 55.1(3) 3_655 . ?
O3 B2 Cs1 125.4(3) . . ?
O3 B2 Cs1 125.5(3) 3_655 . ?
O2 B2 Cs2 60.33(14) . 4_566 ?
O2 B2 Cs2 103.5(2) 3_655 4_566 ?
O3 B2 Cs2 148.4(3) . 4_566 ?
O3 B2 Cs2 54.09(18) 3_655 4_566 ?
Cs1 B2 Cs2 76.79(10) . 4_566 ?
O2 B2 Cs2 103.5(2) . 2_564 ?
O2 B2 Cs2 60.33(14) 3_655 2_564 ?
O3 B2 Cs2 54.09(18) . 2_564 ?
O3 B2 Cs2 148.4(3) 3_655 2_564 ?
Cs1 B2 Cs2 76.79(10) . 2_564 ?
Cs2 B2 Cs2 153.6(2) 4_566 2_564 ?
O1 B3 O2 121.7(4) . . ?
O1 B3 O4 118.4(4) . . ?
O2 B3 O4 119.9(4) . . ?
O1 B3 Cs2 69.2(2) . 3_656 ?
O2 B3 Cs2 137.7(3) . 3_656 ?
O4 B3 Cs2 67.2(2) . 3_656 ?
O1 B3 Cs1 48.4(2) . 5_676 ?
O2 B3 Cs1 122.6(3) . 5_676 ?
O4 B3 Cs1 95.9(3) . 5_676 ?
Cs2 B3 Cs1 95.70(11) 3_656 5_676 ?
O1 B3 Cs1 95.6(3) . . ?
O2 B3 Cs1 42.2(2) . . ?
O4 B3 Cs1 130.8(3) . . ?
Cs2 B3 Cs1 161.76(15) 3_656 . ?
Cs1 B3 Cs1 80.40(9) 5_676 . ?
O7 B4 O6 121.5(4) . . ?
O7 B4 O8 121.0(4) . . ?
O6 B4 O8 117.4(4) . . ?
O7 B4 Cs1 65.4(2) . 2_565 ?
O6 B4 Cs1 73.0(2) . 2_565 ?
O8 B4 Cs1 133.4(4) . 2_565 ?
O7 B4 Cs2 56.0(2) . . ?
O6 B4 Cs2 79.8(3) . . ?
O8 B4 Cs2 142.6(4) . . ?
Cs1 B4 Cs2 82.04(10) 2_565 . ?
O7 B4 Cs2 166.0(3) . 7_565 ?
O6 B4 Cs2 71.0(2) . 7_565 ?
O8 B4 Cs2 46.6(2) . 7_565 ?
Cs1 B4 Cs2 116.93(14) 2_565 7_565 ?
Cs2 B4 Cs2 136.93(14) . 7_565 ?
B3 O1 Al 137.3(3) . 4_566 ?
B3 O1 Cs1 112.9(3) . 5_676 ?
Al O1 Cs1 93.86(13) 4_566 5_676 ?
B3 O1 Cs2 88.3(3) . 3_656 ?
Al O1 Cs2 109.22(15) 4_566 3_656 ?
Cs1 O1 Cs2 116.94(10) 5_676 3_656 ?
B3 O2 B2 123.0(3) . . ?
B3 O2 Cs1 120.4(3) . . ?
B2 O2 Cs1 101.9(3) . . ?
B3 O2 Cs2 114.7(3) . 4_566 ?
B2 O2 Cs2 98.36(15) . 4_566 ?
Cs1 O2 Cs2 92.52(8) . 4_566 ?
B1 O3 B2 123.6(3) . . ?
B1 O3 Cs2 97.8(3) . 2_564 ?
B2 O3 Cs2 104.8(3) . 2_564 ?
B3 O4 B1 120.7(4) . . ?
B3 O4 Cs2 89.4(2) . 3_656 ?
B1 O4 Cs2 124.9(3) . 3_656 ?
B3 O4 Cs2 151.1(3) . . ?
B1 O4 Cs2 84.3(2) . . ?
Cs2 O4 Cs2 86.53(7) 3_656 . ?
B1 O5 Al 136.4(3) . . ?
B1 O5 Cs2 114.1(3) . . ?
Al O5 Cs2 105.06(15) . . ?
B4 O6 Al 147.0(3) . . ?
B4 O6 Cs1 84.2(3) . 2_565 ?
Al O6 Cs1 121.35(16) . 2_565 ?
B4 O6 Cs2 88.8(3) . 7_565 ?
Al O6 Cs2 90.57(13) . 7_565 ?
Cs1 O6 Cs2 126.95(10) 2_565 7_565 ?
B4 O6 Cs2 79.3(3) . . ?
Al O6 Cs2 83.07(12) . . ?
Cs1 O6 Cs2 83.76(7) 2_565 . ?
Cs2 O6 Cs2 145.93(10) 7_565 . ?
B4 O7 Al 146.2(3) . 7_566 ?
B4 O7 Cs1 91.8(3) . 2_565 ?
Al O7 Cs1 92.52(13) 7_566 2_565 ?
B4 O7 Cs2 103.3(3) . . ?
Al O7 Cs2 109.46(14) 7_566 . ?
Cs1 O7 Cs2 96.58(9) 2_565 . ?
B4 O8 Cs2 114.9(3) . 7_565 ?
B4 O8 H8 122.5 . . ?
Cs2 O8 H8 122.6 7_565 . ?
O6 Al O7 109.47(17) . 7_565 ?
O6 Al O5 107.45(18) . . ?
O7 Al O5 115.66(17) 7_565 . ?
O6 Al O1 110.93(17) . 4_466 ?
O7 Al O1 104.01(16) 7_565 4_466 ?
O5 Al O1 109.32(19) . 4_466 ?
O6 Al Cs1 92.15(12) . 6_556 ?
O7 Al Cs1 59.27(11) 7_565 6_556 ?
O5 Al Cs1 159.92(14) . 6_556 ?
O1 Al Cs1 57.77(12) 4_466 6_556 ?
O6 Al Cs2 71.02(12) . . ?
O7 Al Cs2 161.46(12) 7_565 . ?
O5 Al Cs2 49.45(12) . . ?
O1 Al Cs2 92.61(12) 4_466 . ?
Cs1 Al Cs2 138.81(3) 6_556 . ?
O6 Al Cs2 64.54(12) . 7_565 ?
O7 Al Cs2 46.92(11) 7_565 7_565 ?
O5 Al Cs2 117.22(15) . 7_565 ?
O1 Al Cs2 132.41(12) 4_466 7_565 ?
Cs1 Al Cs2 74.76(2) 6_556 7_565 ?
Cs2 Al Cs2 124.87(3) . 7_565 ?
O6 Al Cs2 153.17(13) . 2_564 ?
O7 Al Cs2 93.33(11) 7_565 2_564 ?
O5 Al Cs2 73.14(14) . 2_564 ?
O1 Al Cs2 47.58(11) 4_466 2_564 ?
Cs1 Al Cs2 87.44(3) 6_556 2_564 ?
Cs2 Al Cs2 91.91(2) . 2_564 ?
Cs2 Al Cs2 140.16(3) 7_565 2_564 ?
O2 Cs1 O2 45.91(12) 3_655 . ?
O2 Cs1 O1 132.11(9) 3_655 5_676 ?
O2 Cs1 O1 120.87(9) . 5_676 ?
O2 Cs1 O1 120.87(9) 3_655 7_575 ?
O2 Cs1 O1 132.11(9) . 7_575 ?
O1 Cs1 O1 100.01(11) 5_676 7_575 ?
O2 Cs1 O7 106.75(9) 3_655 4_566 ?
O2 Cs1 O7 85.03(9) . 4_566 ?
O1 Cs1 O7 118.42(8) 5_676 4_566 ?
O1 Cs1 O7 51.94(8) 7_575 4_566 ?
O2 Cs1 O7 85.03(9) 3_655 2_564 ?
O2 Cs1 O7 106.75(9) . 2_564 ?
O1 Cs1 O7 51.94(8) 5_676 2_564 ?
O1 Cs1 O7 118.42(8) 7_575 2_564 ?
O7 Cs1 O7 167.44(11) 4_566 2_564 ?
O2 Cs1 O6 65.63(8) 3_655 2_564 ?
O2 Cs1 O6 108.74(8) . 2_564 ?
O1 Cs1 O6 88.50(8) 5_676 2_564 ?
O1 Cs1 O6 95.16(8) 7_575 2_564 ?
O7 Cs1 O6 138.52(8) 4_566 2_564 ?
O7 Cs1 O6 42.41(8) 2_564 2_564 ?
O2 Cs1 O6 108.74(8) 3_655 4_566 ?
O2 Cs1 O6 65.63(8) . 4_566 ?
O1 Cs1 O6 95.16(8) 5_676 4_566 ?
O1 Cs1 O6 88.50(8) 7_575 4_566 ?
O7 Cs1 O6 42.41(8) 4_566 4_566 ?
O7 Cs1 O6 138.52(8) 2_564 4_566 ?
O6 Cs1 O6 174.31(11) 2_564 4_566 ?
O2 Cs1 B4 117.66(10) 3_655 4_566 ?
O2 Cs1 B4 82.10(10) . 4_566 ?
O1 Cs1 B4 100.49(10) 5_676 4_566 ?
O1 Cs1 B4 65.79(10) 7_575 4_566 ?
O7 Cs1 B4 22.81(10) 4_566 4_566 ?
O7 Cs1 B4 152.00(10) 2_564 4_566 ?
O6 Cs1 B4 159.96(10) 2_564 4_566 ?
O6 Cs1 B4 22.80(10) 4_566 4_566 ?
O2 Cs1 B4 82.10(10) 3_655 2_564 ?
O2 Cs1 B4 117.66(10) . 2_564 ?
O1 Cs1 B4 65.79(10) 5_676 2_564 ?
O1 Cs1 B4 100.49(10) 7_575 2_564 ?
O7 Cs1 B4 152.00(10) 4_566 2_564 ?
O7 Cs1 B4 22.81(10) 2_564 2_564 ?
O6 Cs1 B4 22.80(10) 2_564 2_564 ?
O6 Cs1 B4 159.96(10) 4_566 2_564 ?
B4 Cs1 B4 159.56(16) 4_566 2_564 ?
O2 Cs1 B2 22.95(6) 3_655 . ?
O2 Cs1 B2 22.95(6) . . ?
O1 Cs1 B2 130.00(6) 5_676 . ?
O1 Cs1 B2 130.00(6) 7_575 . ?
O7 Cs1 B2 96.28(6) 4_566 . ?
O7 Cs1 B2 96.28(6) 2_564 . ?
O6 Cs1 B2 87.16(6) 2_564 . ?
O6 Cs1 B2 87.16(6) 4_566 . ?
B4 Cs1 B2 100.22(8) 4_566 . ?
B4 Cs1 B2 100.22(8) 2_564 . ?
O2 Cs1 Al 105.27(7) 3_655 6_666 ?
O2 Cs1 Al 103.86(7) . 6_666 ?
O1 Cs1 Al 121.94(6) 5_676 6_666 ?
O1 Cs1 Al 28.36(6) 7_575 6_666 ?
O7 Cs1 Al 28.21(6) 4_566 6_666 ?
O7 Cs1 Al 145.23(6) 2_564 6_666 ?
O6 Cs1 Al 111.39(6) 2_564 6_666 ?
O6 Cs1 Al 70.27(6) 4_566 6_666 ?
B4 Cs1 Al 48.73(8) 4_566 6_666 ?
B4 Cs1 Al 124.24(9) 2_564 6_666 ?
B2 Cs1 Al 105.846(19) . 6_666 ?
O5 Cs2 O8 160.09(14) . 7_566 ?
O5 Cs2 O7 82.49(9) . . ?
O8 Cs2 O7 84.11(10) 7_566 . ?
O5 Cs2 O4 114.82(9) . 3_656 ?
O8 Cs2 O4 62.71(10) 7_566 3_656 ?
O7 Cs2 O4 125.87(8) . 3_656 ?
O5 Cs2 O1 116.52(9) . 3_656 ?
O8 Cs2 O1 75.86(10) 7_566 3_656 ?
O7 Cs2 O1 159.95(8) . 3_656 ?
O4 Cs2 O1 42.26(8) 3_656 3_656 ?
O5 Cs2 O3 102.81(9) . 2_565 ?
O8 Cs2 O3 95.52(13) 7_566 2_565 ?
O7 Cs2 O3 109.59(8) . 2_565 ?
O4 Cs2 O3 114.78(8) 3_656 2_565 ?
O1 Cs2 O3 73.93(8) 3_656 2_565 ?
O5 Cs2 O2 73.37(9) . 4_466 ?
O8 Cs2 O2 118.07(11) 7_566 4_466 ?
O7 Cs2 O2 78.37(8) . 4_466 ?
O4 Cs2 O2 154.21(8) 3_656 4_466 ?
O1 Cs2 O2 111.95(7) 3_656 4_466 ?
O3 Cs2 O2 40.70(8) 2_565 4_466 ?
O5 Cs2 B3 126.82(10) . 3_656 ?
O8 Cs2 B3 59.42(11) 7_566 3_656 ?
O7 Cs2 B3 139.76(10) . 3_656 ?
O4 Cs2 B3 23.38(10) 3_656 3_656 ?
O1 Cs2 B3 22.50(9) 3_656 3_656 ?
O3 Cs2 B3 91.57(10) 2_565 3_656 ?
O2 Cs2 B3 131.87(9) 4_466 3_656 ?
O5 Cs2 O6 130.35(9) . 7_566 ?
O8 Cs2 O6 38.81(9) 7_566 7_566 ?
O7 Cs2 O6 47.87(7) . 7_566 ?
O4 Cs2 O6 98.32(8) 3_656 7_566 ?
O1 Cs2 O6 112.91(8) 3_656 7_566 ?
O3 Cs2 O6 94.67(8) 2_565 7_566 ?
O2 Cs2 O6 92.77(8) 4_466 7_566 ?
B3 Cs2 O6 98.23(9) 3_656 7_566 ?
O5 Cs2 O4 39.41(8) . . ?
O8 Cs2 O4 139.16(10) 7_566 . ?
O7 Cs2 O4 114.92(8) . . ?
O4 Cs2 O4 77.45(9) 3_656 . ?
O1 Cs2 O4 80.78(8) 3_656 . ?
O3 Cs2 O4 109.64(8) 2_565 . ?
O2 Cs2 O4 101.56(7) 4_466 . ?
B3 Cs2 O4 87.47(9) 3_656 . ?
O6 Cs2 O4 154.92(7) 7_566 . ?
O5 Cs2 B4 61.83(10) . . ?
O8 Cs2 B4 104.16(12) 7_566 . ?
O7 Cs2 B4 20.66(9) . . ?
O4 Cs2 B4 132.37(10) 3_656 . ?
O1 Cs2 B4 174.09(10) 3_656 . ?
O3 Cs2 B4 111.87(10) 2_565 . ?
O2 Cs2 B4 73.39(9) 4_466 . ?
B3 Cs2 B4 153.38(11) 3_656 . ?
O6 Cs2 B4 68.52(9) 7_566 . ?
O4 Cs2 B4 95.82(9) . . ?
O5 Cs2 O6 47.31(8) . . ?
O8 Cs2 O6 122.70(9) 7_566 . ?
O7 Cs2 O6 38.97(7) . . ?
O4 Cs2 O6 146.36(8) 3_656 . ?
O1 Cs2 O6 160.96(7) 3_656 . ?
O3 Cs2 O6 98.23(8) 2_565 . ?
O2 Cs2 O6 57.62(7) 4_466 . ?
B3 Cs2 O6 169.54(10) 3_656 . ?
O6 Cs2 O6 84.65(3) 7_566 . ?
O4 Cs2 O6 85.82(7) . . ?
B4 Cs2 O6 20.97(9) . . ?

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
O2 B3 O1 Al -17.1(8) . . . 4_566 ?
O4 B3 O1 Al 164.4(3) . . . 4_566 ?
Cs2 B3 O1 Al 116.9(4) 3_656 . . 4_566 ?
Cs1 B3 O1 Al -124.4(5) 5_676 . . 4_566 ?
Cs1 B3 O1 Al -52.6(5) . . . 4_566 ?
O2 B3 O1 Cs1 107.3(4) . . . 5_676 ?
O4 B3 O1 Cs1 -71.2(4) . . . 5_676 ?
Cs2 B3 O1 Cs1 -118.64(18) 3_656 . . 5_676 ?
Cs1 B3 O1 Cs1 71.8(2) . . . 5_676 ?
O2 B3 O1 Cs2 -134.1(4) . . . 3_656 ?
O4 B3 O1 Cs2 47.5(4) . . . 3_656 ?
Cs1 B3 O1 Cs2 118.64(18) 5_676 . . 3_656 ?
Cs1 B3 O1 Cs2 -169.53(11) . . . 3_656 ?
O1 B3 O2 B2 168.9(4) . . . . ?
O4 B3 O2 B2 -12.6(7) . . . . ?
Cs2 B3 O2 B2 75.5(6) 3_656 . . . ?
Cs1 B3 O2 B2 -133.2(3) 5_676 . . . ?
Cs1 B3 O2 B2 -131.8(5) . . . . ?
O1 B3 O2 Cs1 -59.3(5) . . . . ?
O4 B3 O2 Cs1 119.2(4) . . . . ?
Cs2 B3 O2 Cs1 -152.7(2) 3_656 . . . ?
Cs1 B3 O2 Cs1 -1.4(4) 5_676 . . . ?
O1 B3 O2 Cs2 49.7(5) . . . 4_566 ?
O4 B3 O2 Cs2 -131.8(4) . . . 4_566 ?
Cs2 B3 O2 Cs2 -43.7(5) 3_656 . . 4_566 ?
Cs1 B3 O2 Cs2 107.6(3) 5_676 . . 4_566 ?
Cs1 B3 O2 Cs2 109.0(3) . . . 4_566 ?
O2 B2 O2 B3 138.9(4) 3_655 . . . ?
O3 B2 O2 B3 19.5(6) . . . . ?
O3 B2 O2 B3 -99.9(4) 3_655 . . . ?
Cs1 B2 O2 B3 138.9(4) . . . . ?
Cs2 B2 O2 B3 -126.7(4) 4_566 . . . ?
Cs2 B2 O2 B3 75.9(4) 2_564 . . . ?
O2 B2 O2 Cs1 0.000(1) 3_655 . . . ?
O3 B2 O2 Cs1 -119.4(3) . . . . ?
O3 B2 O2 Cs1 121.2(3) 3_655 . . . ?
Cs2 B2 O2 Cs1 94.38(12) 4_566 . . . ?
Cs2 B2 O2 Cs1 -63.00(17) 2_564 . . . ?
O2 B2 O2 Cs2 -94.38(12) 3_655 . . 4_566 ?
O3 B2 O2 Cs2 146.3(3) . . . 4_566 ?
O3 B2 O2 Cs2 26.9(4) 3_655 . . 4_566 ?
Cs1 B2 O2 Cs2 -94.38(12) . . . 4_566 ?
Cs2 B2 O2 Cs2 -157.39(10) 2_564 . . 4_566 ?
O5 B1 O3 B2 -171.7(5) . . . . ?
O4 B1 O3 B2 9.8(7) . . . . ?
Cs2 B1 O3 B2 113.6(4) 2_564 . . . ?
Cs2 B1 O3 B2 138.8(8) . . . . ?
O5 B1 O3 Cs2 74.7(5) . . . 2_564 ?
O4 B1 O3 Cs2 -103.8(4) . . . 2_564 ?
Cs2 B1 O3 Cs2 25.2(9) . . . 2_564 ?
O2 B2 O3 B1 -18.2(6) . . . . ?
O2 B2 O3 B1 -139.1(4) 3_655 . . . ?
O3 B2 O3 B1 100.4(4) 3_655 . . . ?
Cs1 B2 O3 B1 -79.6(4) . . . . ?
Cs2 B2 O3 B1 48.8(8) 4_566 . . . ?
Cs2 B2 O3 B1 -110.1(5) 2_564 . . . ?
O2 B2 O3 Cs2 91.8(3) . . . 2_564 ?
O2 B2 O3 Cs2 -29.0(4) 3_655 . . 2_564 ?
O3 B2 O3 Cs2 -149.54(17) 3_655 . . 2_564 ?
Cs1 B2 O3 Cs2 30.46(17) . . . 2_564 ?
Cs2 B2 O3 Cs2 158.9(4) 4_566 . . 2_564 ?
O1 B3 O4 B1 -179.6(4) . . . . ?
O2 B3 O4 B1 1.9(7) . . . . ?
Cs2 B3 O4 B1 -131.2(4) 3_656 . . . ?
Cs1 B3 O4 B1 135.1(4) 5_676 . . . ?
Cs1 B3 O4 B1 52.6(5) . . . . ?
O1 B3 O4 Cs2 -48.4(4) . . . 3_656 ?
O2 B3 O4 Cs2 133.2(4) . . . 3_656 ?
Cs1 B3 O4 Cs2 -93.70(11) 5_676 . . 3_656 ?
Cs1 B3 O4 Cs2 -176.1(3) . . . 3_656 ?
O1 B3 O4 Cs2 33.4(8) . . . . ?
O2 B3 O4 Cs2 -145.1(4) . . . . ?
Cs2 B3 O4 Cs2 81.7(5) 3_656 . . . ?
Cs1 B3 O4 Cs2 -11.9(6) 5_676 . . . ?
Cs1 B3 O4 Cs2 -94.4(6) . . . . ?
O5 B1 O4 B3 -179.1(4) . . . . ?
O3 B1 O4 B3 -0.6(7) . . . . ?
Cs2 B1 O4 B3 -69.9(4) 2_564 . . . ?
Cs2 B1 O4 B3 -164.7(4) . . . . ?
O5 B1 O4 Cs2 67.3(5) . . . 3_656 ?
O3 B1 O4 Cs2 -114.1(4) . . . 3_656 ?
Cs2 B1 O4 Cs2 176.55(11) 2_564 . . 3_656 ?
Cs2 B1 O4 Cs2 81.7(2) . . . 3_656 ?
O5 B1 O4 Cs2 -14.5(4) . . . . ?
O3 B1 O4 Cs2 164.1(4) . . . . ?
Cs2 B1 O4 Cs2 94.81(19) 2_564 . . . ?
O3 B1 O5 Al -7.4(8) . . . . ?
O4 B1 O5 Al 171.2(4) . . . . ?
Cs2 B1 O5 Al 50.4(5) 2_564 . . . ?
Cs2 B1 O5 Al 152.1(6) . . . . ?
O3 B1 O5 Cs2 -159.4(4) . . . . ?
O4 B1 O5 Cs2 19.1(6) . . . . ?
Cs2 B1 O5 Cs2 -101.6(2) 2_564 . . . ?
O7 B4 O6 Al 97.8(7) . . . . ?
O8 B4 O6 Al -85.9(7) . . . . ?
Cs1 B4 O6 Al 143.5(6) 2_565 . . . ?
Cs2 B4 O6 Al 58.8(5) . . . . ?
Cs2 B4 O6 Al -89.2(5) 7_565 . . . ?
O7 B4 O6 Cs1 -45.7(4) . . . 2_565 ?
O8 B4 O6 Cs1 130.6(5) . . . 2_565 ?
Cs2 B4 O6 Cs1 -84.72(7) . . . 2_565 ?
Cs2 B4 O6 Cs1 127.34(9) 7_565 . . 2_565 ?
O7 B4 O6 Cs2 -173.0(4) . . . 7_565 ?
O8 B4 O6 Cs2 3.2(5) . . . 7_565 ?
Cs1 B4 O6 Cs2 -127.34(9) 2_565 . . 7_565 ?
Cs2 B4 O6 Cs2 147.94(9) . . . 7_565 ?
O7 B4 O6 Cs2 39.1(4) . . . . ?
O8 B4 O6 Cs2 -144.7(5) . . . . ?
Cs1 B4 O6 Cs2 84.72(7) 2_565 . . . ?
Cs2 B4 O6 Cs2 -147.94(9) 7_565 . . . ?
O6 B4 O7 Al 146.1(4) . . . 7_566 ?
O8 B4 O7 Al -30.0(9) . . . 7_566 ?
Cs1 B4 O7 Al 97.3(5) 2_565 . . 7_566 ?
Cs2 B4 O7 Al -165.5(6) . . . 7_566 ?
Cs2 B4 O7 Al -5.5(18) 7_565 . . 7_566 ?
O6 B4 O7 Cs1 48.8(4) . . . 2_565 ?
O8 B4 O7 Cs1 -127.3(5) . . . 2_565 ?
Cs2 B4 O7 Cs1 97.20(13) . . . 2_565 ?
Cs2 B4 O7 Cs1 -102.7(13) 7_565 . . 2_565 ?
O6 B4 O7 Cs2 -48.4(5) . . . . ?
O8 B4 O7 Cs2 135.5(5) . . . . ?
Cs1 B4 O7 Cs2 -97.20(13) 2_565 . . . ?
Cs2 B4 O7 Cs2 160.1(12) 7_565 . . . ?
O7 B4 O8 Cs2 172.1(3) . . . 7_565 ?
O6 B4 O8 Cs2 -4.2(6) . . . 7_565 ?
Cs1 B4 O8 Cs2 87.9(4) 2_565 . . 7_565 ?
Cs2 B4 O8 Cs2 -114.7(4) . . . 7_565 ?
B4 O6 Al O7 102.5(6) . . . 7_565 ?
Cs1 O6 Al O7 -121.31(17) 2_565 . . 7_565 ?
Cs2 O6 Al O7 13.92(16) 7_565 . . 7_565 ?
Cs2 O6 Al O7 160.37(13) . . . 7_565 ?
B4 O6 Al O5 -23.8(6) . . . . ?
Cs1 O6 Al O5 112.4(2) 2_565 . . . ?
Cs2 O6 Al O5 -112.42(16) 7_565 . . . ?
Cs2 O6 Al O5 34.02(17) . . . . ?
B4 O6 Al O1 -143.2(6) . . . 4_466 ?
Cs1 O6 Al O1 -7.1(2) 2_565 . . 4_466 ?
Cs2 O6 Al O1 128.14(14) 7_565 . . 4_466 ?
Cs2 O6 Al O1 -85.42(15) . . . 4_466 ?
B4 O6 Al Cs1 160.6(6) . . . 6_556 ?
Cs1 O6 Al Cs1 -63.24(14) 2_565 . . 6_556 ?
Cs2 O6 Al Cs1 71.99(6) 7_565 . . 6_556 ?
Cs2 O6 Al Cs1 -141.57(4) . . . 6_556 ?
B4 O6 Al Cs2 -57.8(6) . . . . ?
Cs1 O6 Al Cs2 78.33(14) 2_565 . . . ?
Cs2 O6 Al Cs2 -146.44(9) 7_565 . . . ?
B4 O6 Al Cs2 88.6(6) . . . 7_565 ?
Cs1 O6 Al Cs2 -135.23(18) 2_565 . . 7_565 ?
Cs2 O6 Al Cs2 146.44(9) . . . 7_565 ?
B4 O6 Al Cs2 -110.8(6) . . . 2_564 ?
Cs1 O6 Al Cs2 25.3(4) 2_565 . . 2_564 ?
Cs2 O6 Al Cs2 160.6(2) 7_565 . . 2_564 ?
Cs2 O6 Al Cs2 -53.0(3) . . . 2_564 ?
B1 O5 Al O6 162.2(5) . . . . ?
Cs2 O5 Al O6 -44.1(2) . . . . ?
B1 O5 Al O7 39.6(6) . . . 7_565 ?
Cs2 O5 Al O7 -166.73(14) . . . 7_565 ?
B1 O5 Al O1 -77.4(5) . . . 4_466 ?
Cs2 O5 Al O1 76.32(18) . . . 4_466 ?
B1 O5 Al Cs1 -30.8(8) . . . 6_556 ?
Cs2 O5 Al Cs1 122.9(3) . . . 6_556 ?
B1 O5 Al Cs2 -153.7(6) . . . . ?
B1 O5 Al Cs2 92.3(5) . . . 7_565 ?
Cs2 O5 Al Cs2 -113.96(12) . . . 7_565 ?
B1 O5 Al Cs2 -45.9(5) . . . 2_564 ?
Cs2 O5 Al Cs2 107.76(14) . . . 2_564 ?

_refine_diff_density_max         3.363
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.201

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_qw
_database_code_depnum_ccdc_archive 'CCDC 2245290'
loop_
_audit_author_name
_audit_author_address
'juan chen'
;beijing institute of technonloy
China
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 Al4 B14 Cs4 K2 O32'
_chemical_formula_weight         1385.13

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'
Cs Cs -0.3680 2.1192 '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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.0255(8)
_cell_length_b                   14.8843(11)
_cell_length_c                   9.9270(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1776.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3537
_cell_measurement_theta_min      4.8610
_cell_measurement_theta_max      29.0260

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.510
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8915
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.421
_diffrn_reflns_theta_max         29.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2174
_reflns_number_gt                1883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0654P)²+5.4051P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2174
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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_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
B1 B 0.5960(4) 0.7010(3) 0.4387(5) 0.0171(9) Uani 1 1 d . . . . .
B2 B 0.4604(4) 0.8153(3) 0.4884(5) 0.0159(8) Uani 1 1 d . . . . .
B3 B 0.5000 0.7783(4) 0.2500 0.0153(12) Uani 1 2 d S T P . .
B4 B 0.7509(4) 0.4375(3) 0.6294(5) 0.0173(9) Uani 1 1 d . . . . .
O1 O 0.4014(3) 0.8597(2) 0.5824(3) 0.0227(7) Uani 1 1 d . . . . .
O2 O 0.4516(3) 0.83478(19) 0.3552(3) 0.0193(6) Uani 1 1 d . . . . .
O3 O 0.5307(3) 0.7465(2) 0.5311(3) 0.0208(6) Uani 1 1 d . . . . .
O4 O 0.5882(3) 0.7208(2) 0.3055(3) 0.0221(7) Uani 1 1 d . . . . .
O5 O 0.6700(3) 0.6395(3) 0.4847(4) 0.0291(8) Uani 1 1 d . . . . .
O6 O 0.7975(3) 0.4835(2) 0.5261(3) 0.0220(7) Uani 1 1 d . . . . .
O7 O 0.7668(3) 0.4626(2) 0.7597(3) 0.0189(6) Uani 1 1 d . . . . .
O8 O 0.6885(4) 0.3634(4) 0.5967(4) 0.0508(14) Uani 1 1 d . . . . .
Al Al 0.77981(10) 0.57605(8) 0.42441(11) 0.0124(3) Uani 1 1 d . . . . .
Cs Cs 0.68042(3) 0.33427(2) 0.28935(3) 0.02731(15) Uani 1 1 d . . . . .
K K 0.5000 1.00392(9) 0.2500 0.0225(3) Uani 1 2 d S T P . .
H8 H 0.6617 0.3347 0.6464 1.5(14) 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
B1 O5 1.355(6) . ?
B1 O4 1.357(5) . ?
B1 O3 1.385(5) . ?
B1 Cs 3.655(5) 8_765 ?
B1 Cs 3.664(5) 7_566 ?
B2 O1 1.345(5) . ?
B2 O2 1.357(5) . ?
B2 O3 1.394(6) . ?
B2 Cs 3.563(5) 5_666 ?
B3 O2 1.462(5) 3_655 ?
B3 O2 1.462(5) . ?
B3 O4 1.470(5) 3_655 ?
B3 O4 1.470(5) . ?
B3 K 3.358(7) . ?
B3 Cs 3.9517(14) 8_765 ?
B3 Cs 3.9517(14) 6_566 ?
B4 O6 1.354(5) . ?
B4 O7 1.360(6) . ?
B4 O8 1.374(6) . ?
B4 K 3.341(5) 2_665 ?
B4 Cs 3.805(5) . ?
B4 Cs 3.844(5) 7_566 ?
O1 Al 1.749(3) 4_466 ?
O1 K 2.880(4) 5_676 ?
O1 Cs 3.305(4) 5_666 ?
O2 K 2.787(3) . ?
O2 Cs 3.563(3) 6_566 ?
O3 Cs 3.327(3) 5_666 ?
O3 Cs 3.355(3) 7_566 ?
O4 Cs 3.259(4) 8_765 ?
O5 Al 1.730(3) . ?
O5 Cs 3.052(3) 7_566 ?
O6 Al 1.721(3) . ?
O6 K 3.302(3) 2_665 ?
O6 Cs 3.526(4) . ?
O7 Al 1.741(3) 7_566 ?
O7 K 2.850(3) 2_665 ?
O7 Cs 3.210(3) 7_566 ?
O8 Cs 3.083(4) . ?
O8 H8 0.7278 . ?
Al O7 1.741(3) 7_565 ?
Al O1 1.749(3) 4_566 ?
Al K 3.3410(13) 6_656 ?
Al Cs 4.0221(12) . ?
Al Cs 4.0416(12) 7_566 ?
Al Cs 4.0985(12) 8_765 ?
Cs O5 3.052(3) 7_565 ?
Cs O7 3.210(3) 7_565 ?
Cs O4 3.259(4) 8_755 ?
Cs O1 3.305(4) 5_666 ?
Cs O3 3.327(3) 5_666 ?
Cs O3 3.355(3) 7_565 ?
Cs O2 3.563(3) 6_656 ?
Cs B2 3.563(5) 5_666 ?
Cs B1 3.655(5) 8_755 ?
Cs B1 3.664(5) 7_565 ?
K O2 2.787(3) 3_655 ?
K O7 2.850(3) 2_664 ?
K O7 2.850(3) 4_466 ?
K O1 2.880(4) 5_676 ?
K O1 2.880(4) 7_575 ?
K O6 3.302(3) 2_664 ?
K O6 3.302(3) 4_466 ?
K Al 3.3410(13) 8_765 ?
K Al 3.3410(13) 6_566 ?
K B4 3.341(5) 2_664 ?
K B4 3.341(5) 4_466 ?

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
O5 B1 O4 121.4(4) . . ?
O5 B1 O3 118.6(4) . . ?
O4 B1 O3 119.9(4) . . ?
O5 B1 Cs 91.2(3) . 8_765 ?
O4 B1 Cs 62.5(2) . 8_765 ?
O3 B1 Cs 114.8(3) . 8_765 ?
O5 B1 Cs 53.2(2) . 7_566 ?
O4 B1 Cs 167.3(3) . 7_566 ?
O3 B1 Cs 66.3(2) . 7_566 ?
Cs B1 Cs 105.03(12) 8_765 7_566 ?
O1 B2 O2 122.0(4) . . ?
O1 B2 O3 118.0(4) . . ?
O2 B2 O3 120.0(4) . . ?
O1 B2 Cs 68.1(2) . 5_666 ?
O2 B2 Cs 134.4(3) . 5_666 ?
O3 B2 Cs 68.9(2) . 5_666 ?
O2 B3 O2 109.8(5) 3_655 . ?
O2 B3 O4 110.74(16) 3_655 3_655 ?
O2 B3 O4 108.39(18) . 3_655 ?
O2 B3 O4 108.39(18) 3_655 . ?
O2 B3 O4 110.74(16) . . ?
O4 B3 O4 108.8(5) 3_655 . ?
O2 B3 K 54.9(2) 3_655 . ?
O2 B3 K 54.9(2) . . ?
O4 B3 K 125.6(3) 3_655 . ?
O4 B3 K 125.6(3) . . ?
O2 B3 Cs 64.02(13) 3_655 8_765 ?
O2 B3 Cs 101.3(2) . 8_765 ?
O4 B3 Cs 149.5(3) 3_655 8_765 ?
O4 B3 Cs 51.99(17) . 8_765 ?
K B3 Cs 77.83(9) . 8_765 ?
O2 B3 Cs 101.3(2) 3_655 6_566 ?
O2 B3 Cs 64.02(13) . 6_566 ?
O4 B3 Cs 51.99(17) 3_655 6_566 ?
O4 B3 Cs 149.5(3) . 6_566 ?
K B3 Cs 77.83(9) . 6_566 ?
Cs B3 Cs 155.67(19) 8_765 6_566 ?
O6 B4 O7 121.6(4) . . ?
O6 B4 O8 116.9(4) . . ?
O7 B4 O8 121.5(4) . . ?
O6 B4 K 76.6(3) . 2_665 ?
O7 B4 K 57.4(2) . 2_665 ?
O8 B4 K 141.6(4) . 2_665 ?
O6 B4 Cs 67.9(2) . . ?
O7 B4 Cs 170.5(3) . . ?
O8 B4 Cs 49.0(2) . . ?
K B4 Cs 128.54(14) 2_665 . ?
O6 B4 Cs 87.6(3) . 7_566 ?
O7 B4 Cs 52.8(2) . 7_566 ?
O8 B4 Cs 133.4(4) . 7_566 ?
K B4 Cs 79.59(11) 2_665 7_566 ?
Cs B4 Cs 132.40(13) . 7_566 ?
B2 O1 Al 133.1(3) . 4_466 ?
B2 O1 K 122.0(3) . 5_676 ?
Al O1 K 88.90(13) 4_466 5_676 ?
B2 O1 Cs 89.8(3) . 5_666 ?
Al O1 Cs 104.10(15) 4_466 5_666 ?
K O1 Cs 121.04(10) 5_676 5_666 ?
B2 O2 B3 122.8(3) . . ?
B2 O2 K 122.8(3) . . ?
B3 O2 K 99.7(3) . . ?
B2 O2 Cs 117.6(3) . 6_566 ?
B3 O2 Cs 94.33(14) . 6_566 ?
K O2 Cs 92.42(8) . 6_566 ?
B1 O3 B2 120.1(3) . . ?
B1 O3 Cs 127.7(3) . 5_666 ?
B2 O3 Cs 88.0(2) . 5_666 ?
B1 O3 Cs 91.5(2) . 7_566 ?
B2 O3 Cs 145.2(2) . 7_566 ?
Cs O3 Cs 82.57(7) 5_666 7_566 ?
B1 O4 B3 122.8(3) . . ?
B1 O4 Cs 95.8(3) . 8_765 ?
B3 O4 Cs 107.2(3) . 8_765 ?
B1 O5 Al 138.8(3) . . ?
B1 O5 Cs 105.9(3) . 7_566 ?
Al O5 Cs 112.41(15) . 7_566 ?
B4 O6 Al 142.8(3) . . ?
B4 O6 K 79.9(2) . 2_665 ?
Al O6 K 116.12(16) . 2_665 ?
B4 O6 Cs 91.2(3) . . ?
Al O6 Cs 93.68(13) . . ?
K O6 Cs 141.15(10) 2_665 . ?
B4 O7 Al 144.6(3) . 7_566 ?
B4 O7 K 98.9(3) . 2_665 ?
Al O7 K 90.07(13) 7_566 2_665 ?
B4 O7 Cs 107.5(3) . 7_566 ?
Al O7 Cs 104.74(13) 7_566 7_566 ?
K O7 Cs 99.03(9) 2_665 7_566 ?
B4 O8 Cs 111.4(3) . . ?
B4 O8 H8 123.6 . . ?
Cs O8 H8 125.1 . . ?
O6 Al O5 109.19(18) . . ?
O6 Al O7 107.28(16) . 7_565 ?
O5 Al O7 115.90(17) . 7_565 ?
O6 Al O1 110.92(18) . 4_566 ?
O5 Al O1 110.7(2) . 4_566 ?
O7 Al O1 102.70(16) 7_565 4_566 ?
O6 Al K 87.04(12) . 6_656 ?
O5 Al K 163.65(15) . 6_656 ?
O7 Al K 58.54(11) 7_565 6_656 ?
O1 Al K 59.54(12) 4_566 6_656 ?
O6 Al Cs 61.04(12) . . ?
O5 Al Cs 112.13(16) . . ?
O7 Al Cs 50.52(11) 7_565 . ?
O1 Al Cs 136.48(13) 4_566 . ?
K Al Cs 77.01(3) 6_656 . ?
O6 Al Cs 77.03(11) . 7_566 ?
O5 Al Cs 44.28(12) . 7_566 ?
O7 Al Cs 157.63(12) 7_565 7_566 ?
O1 Al Cs 95.80(11) 4_566 7_566 ?
K Al Cs 143.61(4) 6_656 7_566 ?
Cs Al Cs 120.43(3) . 7_566 ?
O6 Al Cs 158.15(13) . 8_765 ?
O5 Al Cs 71.97(15) . 8_765 ?
O7 Al Cs 90.76(11) 7_565 8_765 ?
O1 Al Cs 51.45(12) 4_566 8_765 ?
K Al Cs 92.25(3) 6_656 8_765 ?
Cs Al Cs 139.88(3) . 8_765 ?
Cs Al Cs 91.03(2) 7_566 8_765 ?
O5 Cs O8 164.55(14) 7_565 . ?
O5 Cs O7 78.57(9) 7_565 7_565 ?
O8 Cs O7 87.03(10) . 7_565 ?
O5 Cs O4 98.65(10) 7_565 8_755 ?
O8 Cs O4 89.84(12) . 8_755 ?
O7 Cs O4 102.49(8) 7_565 8_755 ?
O5 Cs O1 118.78(9) 7_565 5_666 ?
O8 Cs O1 75.57(10) . 5_666 ?
O7 Cs O1 162.60(8) 7_565 5_666 ?
O4 Cs O1 77.44(8) 8_755 5_666 ?
O5 Cs O3 123.08(8) 7_565 5_666 ?
O8 Cs O3 62.92(9) . 5_666 ?
O7 Cs O3 129.52(8) 7_565 5_666 ?
O4 Cs O3 115.97(7) 8_755 5_666 ?
O1 Cs O3 41.47(7) 5_666 5_666 ?
O5 Cs O3 42.83(8) 7_565 7_565 ?
O8 Cs O3 145.42(9) . 7_565 ?
O7 Cs O3 116.17(7) 7_565 7_565 ?
O4 Cs O3 108.06(8) 8_755 7_565 ?
O1 Cs O3 79.73(8) 5_666 7_565 ?
O3 Cs O3 82.56(8) 5_666 7_565 ?
O5 Cs O6 126.59(8) 7_565 . ?
O8 Cs O6 40.49(9) . . ?
O7 Cs O6 48.61(7) 7_565 . ?
O4 Cs O6 87.28(7) 8_755 . ?
O1 Cs O6 114.34(7) 5_666 . ?
O3 Cs O6 100.10(7) 5_666 . ?
O3 Cs O6 161.62(7) 7_565 . ?
O5 Cs O2 68.79(9) 7_565 6_656 ?
O8 Cs O2 111.69(10) . 6_656 ?
O7 Cs O2 70.42(7) 7_565 6_656 ?
O4 Cs O2 40.50(7) 8_755 6_656 ?
O1 Cs O2 115.44(7) 5_666 6_656 ?
O3 Cs O2 156.22(7) 5_666 6_656 ?
O3 Cs O2 100.60(7) 7_565 6_656 ?
O6 Cs O2 84.36(7) . 6_656 ?
O5 Cs B2 132.38(10) 7_565 5_666 ?
O8 Cs B2 59.34(11) . 5_666 ?
O7 Cs B2 143.05(9) 7_565 5_666 ?
O4 Cs B2 92.95(9) 8_755 5_666 ?
O1 Cs B2 22.18(9) 5_666 5_666 ?
O3 Cs B2 23.02(9) 5_666 5_666 ?
O3 Cs B2 89.67(9) 7_565 5_666 ?
O6 Cs B2 99.83(9) . 5_666 ?
O2 Cs B2 133.30(9) 6_656 5_666 ?
O5 Cs B1 120.11(11) 7_565 8_755 ?
O8 Cs B1 69.62(14) . 8_755 ?
O7 Cs B1 108.09(9) 7_565 8_755 ?
O4 Cs B1 21.68(9) 8_755 8_755 ?
O1 Cs B1 65.71(9) 5_666 8_755 ?
O3 Cs B1 98.50(9) 5_666 8_755 ?
O3 Cs B1 120.66(9) 7_565 8_755 ?
O6 Cs B1 77.17(9) . 8_755 ?
O2 Cs B1 59.43(9) 6_656 8_755 ?
B2 Cs B1 76.06(10) 5_666 8_755 ?
O5 Cs B1 20.84(10) 7_565 7_565 ?
O8 Cs B1 165.72(12) . 7_565 ?
O7 Cs B1 97.89(9) 7_565 7_565 ?
O4 Cs B1 102.07(9) 8_755 7_565 ?
O1 Cs B1 99.13(9) 5_666 7_565 ?
O3 Cs B1 104.24(9) 5_666 7_565 ?
O3 Cs B1 22.20(9) 7_565 7_565 ?
O6 Cs B1 146.50(9) . 7_565 ?
O2 Cs B1 82.59(9) 6_656 7_565 ?
B2 Cs B1 111.55(10) 5_666 7_565 ?
B1 Cs B1 120.75(8) 8_755 7_565 ?
O2 K O2 50.83(13) . 3_655 ?
O2 K O7 110.54(10) . 2_664 ?
O2 K O7 87.99(9) 3_655 2_664 ?
O2 K O7 87.99(9) . 4_466 ?
O2 K O7 110.54(10) 3_655 4_466 ?
O7 K O7 159.87(13) 2_664 4_466 ?
O2 K O1 120.41(9) . 5_676 ?
O2 K O1 140.10(9) 3_655 5_676 ?
O7 K O1 56.79(9) 2_664 5_676 ?
O7 K O1 107.54(9) 4_466 5_676 ?
O2 K O1 140.10(9) . 7_575 ?
O2 K O1 120.41(9) 3_655 7_575 ?
O7 K O1 107.54(9) 2_664 7_575 ?
O7 K O1 56.79(9) 4_466 7_575 ?
O1 K O1 90.36(13) 5_676 7_575 ?
O2 K O6 117.25(9) . 2_664 ?
O2 K O6 69.21(8) 3_655 2_664 ?
O7 K O6 44.54(8) 2_664 2_664 ?
O7 K O6 133.86(8) 4_466 2_664 ?
O1 K O6 92.60(9) 5_676 2_664 ?
O1 K O6 82.79(9) 7_575 2_664 ?
O2 K O6 69.21(8) . 4_466 ?
O2 K O6 117.24(9) 3_655 4_466 ?
O7 K O6 133.86(8) 2_664 4_466 ?
O7 K O6 44.54(8) 4_466 4_466 ?
O1 K O6 82.79(9) 5_676 4_466 ?
O1 K O6 92.60(9) 7_575 4_466 ?
O6 K O6 173.48(12) 2_664 4_466 ?
O2 K Al 105.17(7) . 8_765 ?
O2 K Al 108.60(7) 3_655 8_765 ?
O7 K Al 31.40(6) 2_664 8_765 ?
O7 K Al 137.84(7) 4_466 8_765 ?
O1 K Al 31.56(6) 5_676 8_765 ?
O1 K Al 113.52(8) 7_575 8_765 ?
O6 K Al 75.30(6) 2_664 8_765 ?
O6 K Al 102.54(6) 4_466 8_765 ?
O2 K Al 108.60(7) . 6_566 ?
O2 K Al 105.17(7) 3_655 6_566 ?
O7 K Al 137.84(7) 2_664 6_566 ?
O7 K Al 31.40(6) 4_466 6_566 ?
O1 K Al 113.52(8) 5_676 6_566 ?
O1 K Al 31.56(6) 7_575 6_566 ?
O6 K Al 102.54(6) 2_664 6_566 ?
O6 K Al 75.30(6) 4_466 6_566 ?
Al K Al 142.51(6) 8_765 6_566 ?
O2 K B4 123.86(11) . 2_664 ?
O2 K B4 85.06(11) 3_655 2_664 ?
O7 K B4 23.71(10) 2_664 2_664 ?
O7 K B4 145.53(11) 4_466 2_664 ?
O1 K B4 69.77(10) 5_676 2_664 ?
O1 K B4 88.75(11) 7_575 2_664 ?
O6 K B4 23.51(9) 2_664 2_664 ?
O6 K B4 152.54(10) 4_466 2_664 ?
Al K B4 52.51(8) 8_765 2_664 ?
Al K B4 116.17(9) 6_566 2_664 ?
O2 K B4 85.06(11) . 4_466 ?
O2 K B4 123.86(11) 3_655 4_466 ?
O7 K B4 145.53(11) 2_664 4_466 ?
O7 K B4 23.71(10) 4_466 4_466 ?
O1 K B4 88.75(11) 5_676 4_466 ?
O1 K B4 69.77(10) 7_575 4_466 ?
O6 K B4 152.54(10) 2_664 4_466 ?
O6 K B4 23.51(9) 4_466 4_466 ?
Al K B4 116.17(9) 8_765 4_466 ?
Al K B4 52.51(8) 6_566 4_466 ?
B4 K B4 149.77(18) 2_664 4_466 ?

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
O2 B2 O1 Al 20.3(7) . . . 4_466 ?
O3 B2 O1 Al -158.5(3) . . . 4_466 ?
Cs B2 O1 Al -109.2(4) 5_666 . . 4_466 ?
O2 B2 O1 K -103.2(4) . . . 5_676 ?
O3 B2 O1 K 78.0(5) . . . 5_676 ?
Cs B2 O1 K 127.2(2) 5_666 . . 5_676 ?
O2 B2 O1 Cs 129.6(4) . . . 5_666 ?
O3 B2 O1 Cs -49.3(4) . . . 5_666 ?
O1 B2 O2 B3 -169.5(4) . . . . ?
O3 B2 O2 B3 9.3(6) . . . . ?
Cs B2 O2 B3 -79.8(5) 5_666 . . . ?
O1 B2 O2 K 59.7(5) . . . . ?
O3 B2 O2 K -121.5(4) . . . . ?
Cs B2 O2 K 149.4(2) 5_666 . . . ?
O1 B2 O2 Cs -53.4(5) . . . 6_566 ?
O3 B2 O2 Cs 125.4(3) . . . 6_566 ?
Cs B2 O2 Cs 36.2(5) 5_666 . . 6_566 ?
O2 B3 O2 B2 -139.8(4) 3_655 . . . ?
O4 B3 O2 B2 99.1(4) 3_655 . . . ?
O4 B3 O2 B2 -20.1(6) . . . . ?
K B3 O2 B2 -139.8(4) . . . . ?
Cs B3 O2 B2 -73.5(4) 8_765 . . . ?
Cs B3 O2 B2 127.0(4) 6_566 . . . ?
O2 B3 O2 K -0.001(1) 3_655 . . . ?
O4 B3 O2 K -121.1(3) 3_655 . . . ?
O4 B3 O2 K 119.7(3) . . . . ?
Cs B3 O2 K 66.24(15) 8_765 . . . ?
Cs B3 O2 K -93.20(10) 6_566 . . . ?
O2 B3 O2 Cs 93.20(10) 3_655 . . 6_566 ?
O4 B3 O2 Cs -27.9(3) 3_655 . . 6_566 ?
O4 B3 O2 Cs -147.1(3) . . . 6_566 ?
K B3 O2 Cs 93.20(11) . . . 6_566 ?
Cs B3 O2 Cs 159.44(10) 8_765 . . 6_566 ?
O5 B1 O3 B2 174.7(4) . . . . ?
O4 B1 O3 B2 -2.8(6) . . . . ?
Cs B1 O3 B2 68.5(4) 8_765 . . . ?
Cs B1 O3 B2 164.8(4) 7_566 . . . ?
O5 B1 O3 Cs -71.8(5) . . . 5_666 ?
O4 B1 O3 Cs 110.7(4) . . . 5_666 ?
Cs B1 O3 Cs -178.02(10) 8_765 . . 5_666 ?
Cs B1 O3 Cs -81.8(2) 7_566 . . 5_666 ?
O5 B1 O3 Cs 9.9(4) . . . 7_566 ?
O4 B1 O3 Cs -167.6(4) . . . 7_566 ?
Cs B1 O3 Cs -96.25(19) 8_765 . . 7_566 ?
O1 B2 O3 B1 -177.8(4) . . . . ?
O2 B2 O3 B1 3.4(6) . . . . ?
Cs B2 O3 B1 133.4(4) 5_666 . . . ?
O1 B2 O3 Cs 48.9(4) . . . 5_666 ?
O2 B2 O3 Cs -130.0(4) . . . 5_666 ?
O1 B2 O3 Cs -25.1(7) . . . 7_566 ?
O2 B2 O3 Cs 156.0(3) . . . 7_566 ?
Cs B2 O3 Cs -74.0(4) 5_666 . . 7_566 ?
O5 B1 O4 B3 172.1(4) . . . . ?
O3 B1 O4 B3 -10.5(7) . . . . ?
Cs B1 O4 B3 -114.8(4) 8_765 . . . ?
Cs B1 O4 B3 -126.8(13) 7_566 . . . ?
O5 B1 O4 Cs -73.1(5) . . . 8_765 ?
O3 B1 O4 Cs 104.3(4) . . . 8_765 ?
Cs B1 O4 Cs -12.0(15) 7_566 . . 8_765 ?
O2 B3 O4 B1 141.3(4) 3_655 . . . ?
O2 B3 O4 B1 20.8(6) . . . . ?
O4 B3 O4 B1 -98.3(4) 3_655 . . . ?
K B3 O4 B1 81.7(4) . . . . ?
Cs B3 O4 B1 109.0(4) 8_765 . . . ?
Cs B3 O4 B1 -53.0(7) 6_566 . . . ?
O2 B3 O4 Cs 32.3(3) 3_655 . . 8_765 ?
O2 B3 O4 Cs -88.3(3) . . . 8_765 ?
O4 B3 O4 Cs 152.73(17) 3_655 . . 8_765 ?
K B3 O4 Cs -27.27(17) . . . 8_765 ?
Cs B3 O4 Cs -162.0(4) 6_566 . . 8_765 ?
O4 B1 O5 Al 7.9(9) . . . . ?
O3 B1 O5 Al -169.6(4) . . . . ?
Cs B1 O5 Al -50.2(5) 8_765 . . . ?
Cs B1 O5 Al -158.2(7) 7_566 . . . ?
O4 B1 O5 Cs 166.1(4) . . . 7_566 ?
O3 B1 O5 Cs -11.4(5) . . . 7_566 ?
Cs B1 O5 Cs 107.96(16) 8_765 . . 7_566 ?
O7 B4 O6 Al -83.0(7) . . . . ?
O8 B4 O6 Al 98.2(6) . . . . ?
K B4 O6 Al -120.3(5) 2_665 . . . ?
Cs B4 O6 Al 97.8(5) . . . . ?
Cs B4 O6 Al -40.4(5) 7_566 . . . ?
O7 B4 O6 K 37.3(4) . . . 2_665 ?
O8 B4 O6 K -141.6(5) . . . 2_665 ?
Cs B4 O6 K -141.95(9) . . . 2_665 ?
Cs B4 O6 K 79.86(8) 7_566 . . 2_665 ?
O7 B4 O6 Cs 179.2(4) . . . . ?
O8 B4 O6 Cs 0.4(5) . . . . ?
K B4 O6 Cs 141.95(9) 2_665 . . . ?
Cs B4 O6 Cs -138.18(9) 7_566 . . . ?
O6 B4 O7 Al -147.2(4) . . . 7_566 ?
O8 B4 O7 Al 31.6(8) . . . 7_566 ?
K B4 O7 Al -102.8(5) 2_665 . . 7_566 ?
Cs B4 O7 Al 154.7(6) 7_566 . . 7_566 ?
O6 B4 O7 K -44.4(5) . . . 2_665 ?
O8 B4 O7 K 134.4(5) . . . 2_665 ?
Cs B4 O7 K -102.45(17) 7_566 . . 2_665 ?
O6 B4 O7 Cs 58.1(5) . . . 7_566 ?
O8 B4 O7 Cs -123.1(5) . . . 7_566 ?
K B4 O7 Cs 102.45(17) 2_665 . . 7_566 ?
O6 B4 O8 Cs -0.5(6) . . . . ?
O7 B4 O8 Cs -179.3(3) . . . . ?
K B4 O8 Cs -103.4(4) 2_665 . . . ?
Cs B4 O8 Cs 114.1(3) 7_566 . . . ?
B4 O6 Al O5 8.3(6) . . . . ?
K O6 Al O5 -100.48(19) 2_665 . . . ?
Cs O6 Al O5 105.27(17) . . . . ?
B4 O6 Al O7 -118.0(5) . . . 7_565 ?
K O6 Al O7 133.18(16) 2_665 . . 7_565 ?
Cs O6 Al O7 -21.07(16) . . . 7_565 ?
B4 O6 Al O1 130.5(5) . . . 4_566 ?
K O6 Al O1 21.7(2) 2_665 . . 4_566 ?
Cs O6 Al O1 -132.51(14) . . . 4_566 ?
B4 O6 Al K -173.7(5) . . . 6_656 ?
K O6 Al K 77.47(12) 2_665 . . 6_656 ?
Cs O6 Al K -76.78(6) . . . 6_656 ?
B4 O6 Al Cs -96.9(5) . . . . ?
K O6 Al Cs 154.25(17) 2_665 . . . ?
B4 O6 Al Cs 39.2(5) . . . 7_566 ?
K O6 Al Cs -69.57(11) 2_665 . . 7_566 ?
Cs O6 Al Cs 136.17(8) . . . 7_566 ?
B4 O6 Al Cs 97.6(6) . . . 8_765 ?
K O6 Al Cs -11.2(4) 2_665 . . 8_765 ?
Cs O6 Al Cs -165.5(3) . . . 8_765 ?
B1 O5 Al O6 -156.9(5) . . . . ?
Cs O5 Al O6 45.8(2) 7_566 . . . ?
B1 O5 Al O7 -35.7(6) . . . 7_565 ?
Cs O5 Al O7 167.04(15) 7_566 . . 7_565 ?
B1 O5 Al O1 80.7(6) . . . 4_566 ?
Cs O5 Al O1 -76.6(2) 7_566 . . 4_566 ?
B1 O5 Al K 30.4(10) . . . 6_656 ?
Cs O5 Al K -126.9(4) 7_566 . . 6_656 ?
B1 O5 Al Cs -91.3(6) . . . . ?
Cs O5 Al Cs 111.47(14) 7_566 . . . ?
B1 O5 Al Cs 157.3(7) . . . 7_566 ?
B1 O5 Al Cs 46.1(5) . . . 8_765 ?
Cs O5 Al Cs -111.16(18) 7_566 . . 8_765 ?

_refine_diff_density_max         2.726
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.204

_shelxl_version_number           2013-2

