# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 2023510'
loop_
_audit_author_name
_audit_author_address
'Zhen Chen'
;CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical 
China
;
_audit_update_record             
;
2020-08-16 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H2 B11 K O18'
_chemical_formula_weight         448.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   14.163(17)
_cell_length_b                   10.101(12)
_cell_length_c                   10.664(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.827(15)
_cell_angle_gamma                90.00
_cell_volume                     1460(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    456
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      21.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   face-index

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3675
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1284
_reflns_number_gt                930
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1284
_refine_ls_number_parameters     141
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.5000 0.20015(11) 0.2500 0.0338(3) Uani 1 2 d S . .
O1 O 0.28612(15) 0.12108(19) 0.0981(2) 0.0205(5) Uani 1 1 d . . .
O2 O 0.43208(16) 0.3445(2) 0.4410(2) 0.0238(6) Uani 1 1 d . . .
O3 O 0.44251(14) 0.2313(2) 0.6435(2) 0.0188(5) Uani 1 1 d . . .
O4 O 0.15308(15) 0.0292(2) 0.1645(2) 0.0251(6) Uani 1 1 d . . .
O5 O 0.44971(15) 0.1856(2) -0.0140(2) 0.0223(6) Uani 1 1 d . . .
O6 O 0.33565(15) 0.0076(2) -0.0707(2) 0.0232(6) Uani 1 1 d . . .
O7 O 0.56771(14) -0.0599(2) 0.2070(2) 0.0185(5) Uani 1 1 d . . .
O8 O 0.23112(18) 0.2291(2) 0.2574(2) 0.0250(6) Uani 1 1 d D . .
O9 O 0.29225(15) 0.4233(2) 0.5001(2) 0.0249(6) Uani 1 1 d . . .
B1 B 0.2241(3) 0.1252(3) 0.1758(4) 0.0174(9) Uani 1 1 d . . .
B2 B 0.4718(3) 0.2537(4) 0.5380(4) 0.0190(9) Uani 1 1 d . . .
B3 B 0.3557(3) 0.4302(4) 0.4259(4) 0.0213(9) Uani 1 1 d . . .
B4 B 0.4049(3) 0.0863(3) -0.1004(4) 0.0169(8) Uani 1 1 d . . .
B5 B 0.5000 -0.1453(5) 0.2500 0.0148(11) Uani 1 2 d S . .
B6 B 0.2785(3) 0.0189(4) 0.0098(4) 0.0195(8) Uani 1 1 d . . .
H1 H 0.191(3) 0.224(4) 0.304(4) 0.062(15) 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
K1 O5 2.701(4) . ?
K1 O5 2.701(4) 2_655 ?
K1 O7 2.878(4) 2_655 ?
K1 O7 2.878(4) . ?
K1 O2 2.887(3) 2_655 ?
K1 O2 2.887(3) . ?
K1 O1 3.098(4) . ?
K1 O1 3.098(4) 2_655 ?
K1 B2 3.255(5) 2_655 ?
K1 B2 3.255(5) . ?
K1 B5 3.489(6) . ?
O1 B1 1.371(4) . ?
O1 B6 1.380(4) . ?
O2 B3 1.358(4) . ?
O2 B2 1.375(4) . ?
O3 B2 1.327(4) . ?
O3 B5 1.474(4) 5_656 ?
O4 B3 1.370(4) 4_545 ?
O4 B1 1.377(4) . ?
O5 B4 1.385(4) . ?
O5 B2 1.392(4) 2_655 ?
O6 B6 1.345(4) . ?
O6 B4 1.369(4) . ?
O7 B4 1.330(4) 5_655 ?
O7 B5 1.459(4) . ?
O8 B1 1.349(4) . ?
O9 B3 1.360(4) . ?
O9 B6 1.373(4) 4 ?
B2 O5 1.392(4) 2_655 ?
B3 O4 1.370(4) 4 ?
B4 O7 1.330(4) 5_655 ?
B5 O7 1.459(4) 2_655 ?
B5 O3 1.474(4) 6 ?
B5 O3 1.474(4) 5_656 ?
B6 O9 1.373(4) 4_545 ?

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 K1 O5 173.75(10) . 2_655 ?
O5 K1 O7 96.72(7) . 2_655 ?
O5 K1 O7 77.50(7) 2_655 2_655 ?
O5 K1 O7 77.50(6) . . ?
O5 K1 O7 96.72(7) 2_655 . ?
O7 K1 O7 48.27(10) 2_655 . ?
O5 K1 O2 48.18(8) . 2_655 ?
O5 K1 O2 136.20(8) 2_655 2_655 ?
O7 K1 O2 140.16(7) 2_655 2_655 ?
O7 K1 O2 98.86(9) . 2_655 ?
O5 K1 O2 136.20(8) . . ?
O5 K1 O2 48.18(8) 2_655 . ?
O7 K1 O2 98.86(9) 2_655 . ?
O7 K1 O2 140.16(7) . . ?
O2 K1 O2 119.33(12) 2_655 . ?
O5 K1 O1 61.19(6) . . ?
O5 K1 O1 116.99(7) 2_655 . ?
O7 K1 O1 61.81(6) 2_655 . ?
O7 K1 O1 90.10(8) . . ?
O2 K1 O1 103.67(9) 2_655 . ?
O2 K1 O1 91.38(9) . . ?
O5 K1 O1 116.99(6) . 2_655 ?
O5 K1 O1 61.18(6) 2_655 2_655 ?
O7 K1 O1 90.10(8) 2_655 2_655 ?
O7 K1 O1 61.81(6) . 2_655 ?
O2 K1 O1 91.38(9) 2_655 2_655 ?
O2 K1 O1 103.67(9) . 2_655 ?
O1 K1 O1 150.12(9) . 2_655 ?
O5 K1 B2 24.87(8) . 2_655 ?
O5 K1 B2 157.72(8) 2_655 2_655 ?
O7 K1 B2 116.08(8) 2_655 2_655 ?
O7 K1 B2 82.17(9) . 2_655 ?
O2 K1 B2 24.96(8) 2_655 2_655 ?
O2 K1 B2 137.62(10) . 2_655 ?
O1 K1 B2 85.29(9) . 2_655 ?
O1 K1 B2 99.66(9) 2_655 2_655 ?
O5 K1 B2 157.72(8) . . ?
O5 K1 B2 24.88(8) 2_655 . ?
O7 K1 B2 82.17(9) 2_655 . ?
O7 K1 B2 116.08(8) . . ?
O2 K1 B2 137.62(10) 2_655 . ?
O2 K1 B2 24.96(8) . . ?
O1 K1 B2 99.66(9) . . ?
O1 K1 B2 85.29(9) 2_655 . ?
B2 K1 B2 160.87(14) 2_655 . ?
O5 K1 B5 86.88(5) . . ?
O5 K1 B5 86.88(5) 2_655 . ?
O7 K1 B5 24.13(5) 2_655 . ?
O7 K1 B5 24.13(5) . . ?
O2 K1 B5 120.33(6) 2_655 . ?
O2 K1 B5 120.33(6) . . ?
O1 K1 B5 75.06(5) . . ?
O1 K1 B5 75.06(5) 2_655 . ?
B2 K1 B5 99.57(7) 2_655 . ?
B2 K1 B5 99.57(7) . . ?
B1 O1 B6 119.8(3) . . ?
B1 O1 K1 112.1(2) . . ?
B6 O1 K1 114.91(19) . . ?
B3 O2 B2 130.7(3) . . ?
B3 O2 K1 130.9(2) . . ?
B2 O2 K1 92.7(2) . . ?
B2 O3 B5 121.0(2) . 5_656 ?
B3 O4 B1 119.4(3) 4_545 . ?
B4 O5 B2 118.1(3) . 2_655 ?
B4 O5 K1 131.7(2) . . ?
B2 O5 K1 100.44(19) 2_655 . ?
B6 O6 B4 134.7(3) . . ?
B4 O7 B5 122.1(2) 5_655 . ?
B4 O7 K1 120.85(19) 5_655 . ?
B5 O7 K1 102.1(2) . . ?
B3 O9 B6 120.6(3) . 4 ?
O8 B1 O1 118.2(3) . . ?
O8 B1 O4 121.3(3) . . ?
O1 B1 O4 120.4(3) . . ?
O3 B2 O2 126.2(3) . . ?
O3 B2 O5 122.3(3) . 2_655 ?
O2 B2 O5 111.5(3) . 2_655 ?
O3 B2 K1 157.8(2) . . ?
O2 B2 K1 62.37(18) . . ?
O5 B2 K1 54.69(16) 2_655 . ?
O2 B3 O9 122.4(3) . . ?
O2 B3 O4 117.1(3) . 4 ?
O9 B3 O4 120.4(3) . 4 ?
O7 B4 O6 119.2(3) 5_655 . ?
O7 B4 O5 121.5(3) 5_655 . ?
O6 B4 O5 119.1(3) . . ?
O7 B5 O7 107.5(4) . 2_655 ?
O7 B5 O3 111.90(13) . 6 ?
O7 B5 O3 108.91(13) 2_655 6 ?
O7 B5 O3 108.91(13) . 5_656 ?
O7 B5 O3 111.90(13) 2_655 5_656 ?
O3 B5 O3 107.7(4) 6 5_656 ?
O7 B5 K1 53.76(18) . . ?
O7 B5 K1 53.76(18) 2_655 . ?
O3 B5 K1 126.13(18) 6 . ?
O3 B5 K1 126.13(18) 5_656 . ?
O6 B6 O9 116.9(3) . 4_545 ?
O6 B6 O1 123.8(3) . . ?
O9 B6 O1 119.4(3) 4_545 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 2023511'
loop_
_audit_author_name
_audit_author_address
'Zhen Chen'
;CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical 
China
;
_audit_update_record             
;
2020-08-16 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs H2 B11 O18'
_chemical_formula_weight         545.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.183(7)
_cell_length_b                   10.192(5)
_cell_length_c                   11.348(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.022(6)
_cell_angle_gamma                90
_cell_volume                     1576.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    664
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      22.07

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.446
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI_SCAN
_exptl_absorpt_correction_T_min  0.5217
_exptl_absorpt_correction_T_max  0.7163
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3800
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.495
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1391
_reflns_number_gt                1041
_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-2016/6 (Sheldrick, 2016)'
_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)] 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         1391
_refine_ls_number_parameters     141
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.002
_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
Cs1 Cs 0.500000 0.22792(7) 0.250000 0.0312(2) Uani 1 2 d S T P . .
O1 O 0.2888(3) 0.1185(4) 0.0875(4) 0.0251(11) Uani 1 1 d . . . . .
O2 O 0.4342(3) 0.3502(5) 0.4617(4) 0.0293(12) Uani 1 1 d . . . . .
O3 O 0.4424(3) 0.2359(4) 0.6493(3) 0.0242(10) Uani 1 1 d . . . . .
O4 O 0.1543(3) 0.0252(5) 0.1476(4) 0.0286(12) Uani 1 1 d . . . . .
O5 O 0.4484(3) 0.1911(4) -0.0285(3) 0.0279(12) Uani 1 1 d . . . . .
O6 O 0.3363(3) 0.0124(5) -0.0777(4) 0.0322(13) Uani 1 1 d . . . . .
O7 O 0.5672(3) -0.0651(4) 0.2069(4) 0.0244(11) Uani 1 1 d . . . . .
O8 O 0.2371(3) 0.2152(5) 0.2470(4) 0.0319(12) Uani 1 1 d D . . . .
O9 O 0.2937(3) 0.4296(5) 0.5152(4) 0.0364(14) Uani 1 1 d . . . . .
B1 B 0.2259(6) 0.1181(8) 0.1620(6) 0.0240(18) Uani 1 1 d . . . . .
B2 B 0.4734(5) 0.2594(8) 0.5518(6) 0.0227(18) Uani 1 1 d . . . . .
B3 B 0.3575(6) 0.4338(8) 0.4446(7) 0.0259(19) Uani 1 1 d . . . . .
B4 B 0.4052(5) 0.0934(8) -0.1062(7) 0.0228(18) Uani 1 1 d . . . . .
B5 B 0.500000 -0.1487(11) 0.250000 0.022(3) Uani 1 2 d S T P . .
B6 B 0.2787(5) 0.0241(9) 0.0000(7) 0.029(2) Uani 1 1 d . . . . .
H1 H 0.213(6) 0.203(10) 0.308(5) 0.12(4) 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
Cs1 O5 3.064(4) 2_655 ?
Cs1 O5 3.065(4) . ?
Cs1 O2 3.072(4) 2_655 ?
Cs1 O2 3.072(4) . ?
Cs1 O7 3.213(4) . ?
Cs1 O7 3.213(5) 2_655 ?
Cs1 O1 3.252(4) 2_655 ?
Cs1 O1 3.252(4) . ?
Cs1 B2 3.563(7) 2_655 ?
Cs1 B2 3.563(7) . ?
Cs1 O8 3.722(5) . ?
Cs1 O8 3.722(5) 2_655 ?
O1 B6 1.360(9) . ?
O1 B1 1.388(8) . ?
O2 B3 1.352(8) . ?
O2 B2 1.377(8) . ?
O3 B2 1.320(7) . ?
O3 B5 1.499(7) 5_656 ?
O4 B1 1.364(9) . ?
O4 B3 1.376(8) 4_545 ?
O5 B4 1.359(8) . ?
O5 B2 1.395(8) 2_655 ?
O6 B6 1.363(8) . ?
O6 B4 1.384(8) . ?
O7 B4 1.338(8) 5_655 ?
O7 B5 1.460(7) . ?
O8 B1 1.360(9) . ?
O9 B3 1.366(9) . ?
O9 B6 1.383(9) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cs1 O5 165.94(17) 2_655 . ?
O5 Cs1 O2 144.97(11) 2_655 2_655 ?
O5 Cs1 O2 43.98(11) . 2_655 ?
O5 Cs1 O2 43.98(11) 2_655 . ?
O5 Cs1 O2 144.98(11) . . ?
O2 Cs1 O2 132.13(17) 2_655 . ?
O5 Cs1 O7 92.69(11) 2_655 . ?
O5 Cs1 O7 74.07(11) . . ?
O2 Cs1 O7 95.22(11) 2_655 . ?
O2 Cs1 O7 131.54(11) . . ?
O5 Cs1 O7 74.07(11) 2_655 2_655 ?
O5 Cs1 O7 92.69(11) . 2_655 ?
O2 Cs1 O7 131.54(11) 2_655 2_655 ?
O2 Cs1 O7 95.22(11) . 2_655 ?
O7 Cs1 O7 43.30(14) . 2_655 ?
O5 Cs1 O1 56.81(10) 2_655 2_655 ?
O5 Cs1 O1 117.61(11) . 2_655 ?
O2 Cs1 O1 98.72(11) 2_655 2_655 ?
O2 Cs1 O1 97.29(11) . 2_655 ?
O7 Cs1 O1 60.12(11) . 2_655 ?
O7 Cs1 O1 81.97(11) 2_655 2_655 ?
O5 Cs1 O1 117.61(11) 2_655 . ?
O5 Cs1 O1 56.81(10) . . ?
O2 Cs1 O1 97.29(11) 2_655 . ?
O2 Cs1 O1 98.72(11) . . ?
O7 Cs1 O1 81.97(11) . . ?
O7 Cs1 O1 60.12(11) 2_655 . ?
O1 Cs1 O1 139.87(16) 2_655 . ?
O5 Cs1 B2 160.79(14) 2_655 2_655 ?
O5 Cs1 B2 22.74(13) . 2_655 ?
O2 Cs1 B2 22.43(14) 2_655 2_655 ?
O2 Cs1 B2 148.34(16) . 2_655 ?
O7 Cs1 B2 79.79(15) . 2_655 ?
O7 Cs1 B2 110.17(15) 2_655 2_655 ?
O1 Cs1 B2 104.52(14) 2_655 2_655 ?
O1 Cs1 B2 79.11(13) . 2_655 ?
O5 Cs1 B2 22.74(13) 2_655 . ?
O5 Cs1 B2 160.79(14) . . ?
O2 Cs1 B2 148.34(16) 2_655 . ?
O2 Cs1 B2 22.43(14) . . ?
O7 Cs1 B2 110.17(15) . . ?
O7 Cs1 B2 79.79(15) 2_655 . ?
O1 Cs1 B2 79.11(13) 2_655 . ?
O1 Cs1 B2 104.52(14) . . ?
B2 Cs1 B2 169.7(3) 2_655 . ?
O5 Cs1 O8 87.61(10) 2_655 . ?
O5 Cs1 O8 91.90(10) . . ?
O2 Cs1 O8 121.81(11) 2_655 . ?
O2 Cs1 O8 60.08(10) . . ?
O7 Cs1 O8 107.74(11) . . ?
O7 Cs1 O8 68.31(11) 2_655 . ?
O1 Cs1 O8 139.21(11) 2_655 . ?
O1 Cs1 O8 38.64(10) . . ?
B2 Cs1 O8 111.48(13) 2_655 . ?
B2 Cs1 O8 68.90(13) . . ?
O5 Cs1 O8 91.90(10) 2_655 2_655 ?
O5 Cs1 O8 87.61(10) . 2_655 ?
O2 Cs1 O8 60.08(10) 2_655 2_655 ?
O2 Cs1 O8 121.81(11) . 2_655 ?
O7 Cs1 O8 68.31(11) . 2_655 ?
O7 Cs1 O8 107.74(11) 2_655 2_655 ?
O1 Cs1 O8 38.64(10) 2_655 2_655 ?
O1 Cs1 O8 139.21(11) . 2_655 ?
B2 Cs1 O8 68.90(13) 2_655 2_655 ?
B2 Cs1 O8 111.48(13) . 2_655 ?
O8 Cs1 O8 176.00(17) . 2_655 ?
B6 O1 B1 119.1(5) . . ?
B6 O1 Cs1 123.5(4) . . ?
B1 O1 Cs1 107.6(4) . . ?
B3 O2 B2 132.4(5) . . ?
B3 O2 Cs1 123.3(4) . . ?
B2 O2 Cs1 99.2(3) . . ?
B2 O3 B5 120.6(4) . 5_656 ?
B1 O4 B3 119.4(6) . 4_545 ?
B4 O5 B2 118.9(5) . 2_655 ?
B4 O5 Cs1 134.0(4) . . ?
B2 O5 Cs1 99.1(3) 2_655 . ?
B6 O6 B4 133.4(6) . . ?
B4 O7 B5 122.1(5) 5_655 . ?
B4 O7 Cs1 120.0(4) 5_655 . ?
B5 O7 Cs1 104.1(4) . . ?
B1 O8 Cs1 87.3(4) . . ?
B3 O9 B6 119.6(6) . 4 ?
O8 B1 O4 121.8(6) . . ?
O8 B1 O1 117.5(6) . . ?
O4 B1 O1 120.7(6) . . ?
O8 B1 Cs1 72.3(4) . . ?
O4 B1 Cs1 152.3(5) . . ?
O1 B1 Cs1 52.6(3) . . ?
O3 B2 O2 125.8(6) . . ?
O3 B2 O5 122.3(6) . 2_655 ?
O2 B2 O5 111.9(5) . 2_655 ?
O3 B2 Cs1 159.6(5) . . ?
O2 B2 Cs1 58.3(3) . . ?
O5 B2 Cs1 58.1(3) 2_655 . ?
O2 B3 O9 122.2(6) . . ?
O2 B3 O4 117.4(6) . 4 ?
O9 B3 O4 120.4(6) . 4 ?
O7 B4 O5 121.8(6) 5_655 . ?
O7 B4 O6 117.6(6) 5_655 . ?
O5 B4 O6 120.4(6) . . ?
O7 B5 O7 108.5(8) 2_655 . ?
O7 B5 O3 109.4(2) 2_655 6 ?
O7 B5 O3 111.1(2) . 6 ?
O7 B5 O3 111.1(2) 2_655 5_656 ?
O7 B5 O3 109.4(2) . 5_656 ?
O3 B5 O3 107.3(7) 6 5_656 ?
O7 B5 Cs1 54.3(4) 2_655 . ?
O7 B5 Cs1 54.3(4) . . ?
O3 B5 Cs1 126.3(4) 6 . ?
O3 B5 Cs1 126.3(4) 5_656 . ?
O1 B6 O6 124.9(7) . . ?
O1 B6 O9 120.6(6) . 4_545 ?
O6 B6 O9 114.5(7) . 4_545 ?

_refine_diff_density_max         1.440
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.174

