# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2192320'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;College of Chemistry and Environmental Science, Hebei University
China
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V102 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'B3 H2 Cs O6'
_chemical_formula_moiety         ?
_chemical_formula_weight         263.36
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5289(10)
_cell_length_b                   6.4534(7)
_cell_length_c                   12.4902(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.716(6)
_cell_angle_gamma                90
_cell_volume                     599.85(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4163
_cell_measurement_theta_min      2.737
_cell_measurement_theta_max      30.083
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.916
_exptl_crystal_F_000             480
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            14646
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         33.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2162
_reflns_number_gt                1678
_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       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0347P)²+1.1312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         2162
_refine_ls_number_parameters     98
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0044(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'
Cs Cs -0.3680 2.1192 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.00790(3) 1.26698(4) 0.13280(2) 0.03342(12) Uani 1 1 d . . . . .
B1 B 0.3411(5) 0.8036(6) 0.1524(3) 0.0231(7) Uani 1 1 d . . . . .
B2 B 0.3883(6) 0.5120(6) 0.2896(3) 0.0250(8) Uani 1 1 d . . . . .
B3 B 0.3731(6) 0.2320(6) 0.4137(3) 0.0253(8) Uani 1 1 d . . . . .
O1 O 0.1766(3) 0.8714(4) 0.0901(2) 0.0225(5) Uani 1 1 d D . . . .
H1 H 0.217(5) 0.979(4) 0.095(4) 0.027 Uiso 1 1 d D U . . .
O2 O 0.2890(3) 0.6565(4) 0.2292(2) 0.0294(6) Uani 1 1 d . . . . .
O3 O 0.5672(3) 0.4843(4) 0.2945(2) 0.0296(6) Uani 1 1 d . . . . .
O4 O 0.2880(3) 0.3842(4) 0.3482(2) 0.0301(6) Uani 1 1 d . . . . .
O5 O 0.5534(3) 0.2049(4) 0.4232(2) 0.0269(5) Uani 1 1 d . . . . .
O6 O 0.2695(4) 0.1099(5) 0.4686(3) 0.0365(7) Uani 1 1 d D . . . .
H2 H 0.334(6) 0.016(6) 0.505(4) 0.044 Uiso 1 1 d D U . . .


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 O1 2.936(2) . ?
Cs1 O1 3.051(2) 3_575 ?
Cs1 O2 3.105(3) 2 ?
Cs1 O6 3.153(3) 4_575 ?
Cs1 O6 3.172(3) 2_565 ?
Cs1 O4 3.247(3) 1_565 ?
Cs1 O4 3.359(3) 2 ?
Cs1 O2 3.388(3) 1_565 ?
Cs1 B2 3.583(4) 1_565 ?
Cs1 B2 3.664(4) 2 ?
Cs1 O3 3.675(3) 2_655 ?
Cs1 B1 3.887(4) . ?
B1 O1 1.427(4) . ?
B1 O2 1.446(5) . ?
B1 O3 1.462(5) 2_655 ?
B1 O5 1.468(5) 2_655 ?
B2 O3 1.351(5) . ?
B2 O2 1.352(5) . ?
B2 O4 1.398(5) . ?
B3 O5 1.356(5) . ?
B3 O6 1.364(5) . ?
B3 O4 1.373(5) . ?

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 Cs1 O1 74.31(7) . 3_575 ?
O1 Cs1 O2 105.59(7) . 2 ?
O1 Cs1 O2 99.96(7) 3_575 2 ?
O1 Cs1 O6 76.76(7) . 4_575 ?
O1 Cs1 O6 73.91(7) 3_575 4_575 ?
O2 Cs1 O6 172.76(8) 2 4_575 ?
O1 Cs1 O6 144.19(7) . 2_565 ?
O1 Cs1 O6 70.04(7) 3_575 2_565 ?
O2 Cs1 O6 84.04(7) 2 2_565 ?
O6 Cs1 O6 90.16(7) 4_575 2_565 ?
O1 Cs1 O4 96.23(7) . 1_565 ?
O1 Cs1 O4 166.74(7) 3_575 1_565 ?
O2 Cs1 O4 91.45(7) 2 1_565 ?
O6 Cs1 O4 95.11(7) 4_575 1_565 ?
O6 Cs1 O4 118.30(7) 2_565 1_565 ?
O1 Cs1 O4 71.53(6) . 2 ?
O1 Cs1 O4 68.53(7) 3_575 2 ?
O2 Cs1 O4 41.50(6) 2 2 ?
O6 Cs1 O4 135.86(7) 4_575 2 ?
O6 Cs1 O4 97.91(7) 2_565 2 ?
O4 Cs1 O4 117.87(6) 1_565 2 ?
O1 Cs1 O2 116.46(6) . 1_565 ?
O1 Cs1 O2 135.66(7) 3_575 1_565 ?
O2 Cs1 O2 115.88(5) 2 1_565 ?
O6 Cs1 O2 68.05(7) 4_575 1_565 ?
O6 Cs1 O2 87.83(7) 2_565 1_565 ?
O4 Cs1 O2 40.54(6) 1_565 1_565 ?
O4 Cs1 O2 154.96(7) 2 1_565 ?
O1 Cs1 B2 98.68(8) . 1_565 ?
O1 Cs1 B2 147.53(8) 3_575 1_565 ?
O2 Cs1 B2 112.39(8) 2 1_565 ?
O6 Cs1 B2 73.62(9) 4_575 1_565 ?
O6 Cs1 B2 109.49(8) 2_565 1_565 ?
O4 Cs1 B2 22.94(8) 1_565 1_565 ?
O4 Cs1 B2 140.33(8) 2 1_565 ?
O2 Cs1 B2 22.13(8) 1_565 1_565 ?
O1 Cs1 B2 92.84(8) . 2 ?
O1 Cs1 B2 80.42(8) 3_575 2 ?
O2 Cs1 B2 21.03(8) 2 2 ?
O6 Cs1 B2 154.05(9) 4_575 2 ?
O6 Cs1 B2 84.59(8) 2_565 2 ?
O4 Cs1 B2 109.77(8) 1_565 2 ?
O4 Cs1 B2 22.43(7) 2 2 ?
O2 Cs1 B2 136.81(8) 1_565 2 ?
B2 Cs1 B2 132.00(5) 1_565 2 ?
O1 Cs1 O3 39.54(6) . 2_655 ?
O1 Cs1 O3 109.82(6) 3_575 2_655 ?
O2 Cs1 O3 114.94(7) 2 2_655 ?
O6 Cs1 O3 71.32(7) 4_575 2_655 ?
O6 Cs1 O3 160.18(7) 2_565 2_655 ?
O4 Cs1 O3 58.61(6) 1_565 2_655 ?
O4 Cs1 O3 100.33(6) 2 2_655 ?
O2 Cs1 O3 78.88(6) 1_565 2_655 ?
B2 Cs1 O3 59.36(7) 1_565 2_655 ?
B2 Cs1 O3 115.14(8) 2 2_655 ?
O1 Cs1 B1 18.13(8) . . ?
O1 Cs1 B1 91.86(8) 3_575 . ?
O2 Cs1 B1 107.49(8) 2 . ?
O6 Cs1 B1 76.94(8) 4_575 . ?
O6 Cs1 B1 160.29(8) 2_565 . ?
O4 Cs1 B1 78.18(8) 1_565 . ?
O4 Cs1 B1 81.86(7) 2 . ?
O2 Cs1 B1 100.72(7) 1_565 . ?
B2 Cs1 B1 81.39(9) 1_565 . ?
B2 Cs1 B1 100.46(9) 2 . ?
O3 Cs1 B1 22.06(7) 2_655 . ?
O1 B1 O2 105.2(3) . . ?
O1 B1 O3 108.3(3) . 2_655 ?
O2 B1 O3 112.3(3) . 2_655 ?
O1 B1 O5 107.0(3) . 2_655 ?
O2 B1 O5 111.7(3) . 2_655 ?
O3 B1 O5 111.9(3) 2_655 2_655 ?
O1 B1 Cs1 39.79(15) . . ?
O2 B1 Cs1 108.0(2) . . ?
O3 B1 Cs1 70.79(17) 2_655 . ?
O5 B1 Cs1 134.5(2) 2_655 . ?
O3 B2 O2 125.5(3) . . ?
O3 B2 O4 120.8(3) . . ?
O2 B2 O4 113.7(3) . . ?
O3 B2 Cs1 132.4(2) . 1_545 ?
O2 B2 Cs1 70.8(2) . 1_545 ?
O4 B2 Cs1 64.9(2) . 1_545 ?
O3 B2 Cs1 153.4(3) . 2_545 ?
O2 B2 Cs1 55.52(18) . 2_545 ?
O4 B2 Cs1 66.44(19) . 2_545 ?
Cs1 B2 Cs1 74.18(8) 1_545 2_545 ?
O5 B3 O6 121.5(3) . . ?
O5 B3 O4 121.0(3) . . ?
O6 B3 O4 117.5(3) . . ?
B1 O1 Cs1 122.1(2) . . ?
B1 O1 Cs1 130.2(2) . 3_575 ?
Cs1 O1 Cs1 105.69(7) . 3_575 ?
B2 O2 B1 129.8(3) . . ?
B2 O2 Cs1 103.4(2) . 2_545 ?
B1 O2 Cs1 120.5(2) . 2_545 ?
B2 O2 Cs1 87.1(2) . 1_545 ?
B1 O2 Cs1 118.0(2) . 1_545 ?
Cs1 O2 Cs1 84.50(6) 2_545 1_545 ?
B2 O3 B1 121.7(3) . 2_645 ?
B2 O3 Cs1 140.3(2) . 2_645 ?
B1 O3 Cs1 87.15(19) 2_645 2_645 ?
B3 O4 B2 119.6(3) . . ?
B3 O4 Cs1 120.8(2) . 1_545 ?
B2 O4 Cs1 92.2(2) . 1_545 ?
B3 O4 Cs1 137.6(2) . 2_545 ?
B2 O4 Cs1 91.1(2) . 2_545 ?
Cs1 O4 Cs1 82.84(6) 1_545 2_545 ?
B3 O5 B1 121.4(3) . 2_645 ?
B3 O6 Cs1 130.0(2) . 4_576 ?
B3 O6 Cs1 126.4(3) . 2_535 ?
Cs1 O6 Cs1 89.84(7) 4_576 2_535 ?

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 B1 O1 Cs1 100.1(3) . . . . ?
O3 B1 O1 Cs1 -20.2(4) 2_655 . . . ?
O5 B1 O1 Cs1 -141.0(2) 2_655 . . . ?
O2 B1 O1 Cs1 -98.8(3) . . . 3_575 ?
O3 B1 O1 Cs1 141.0(2) 2_655 . . 3_575 ?
O5 B1 O1 Cs1 20.1(4) 2_655 . . 3_575 ?
Cs1 B1 O1 Cs1 161.2(4) . . . 3_575 ?
O3 B2 O2 B1 4.3(6) . . . . ?
O4 B2 O2 B1 -174.6(3) . . . . ?
Cs1 B2 O2 B1 -124.7(4) 1_545 . . . ?
Cs1 B2 O2 B1 151.6(4) 2_545 . . . ?
O3 B2 O2 Cs1 -147.4(3) . . . 2_545 ?
O4 B2 O2 Cs1 33.8(3) . . . 2_545 ?
Cs1 B2 O2 Cs1 83.64(9) 1_545 . . 2_545 ?
O3 B2 O2 Cs1 129.0(4) . . . 1_545 ?
O4 B2 O2 Cs1 -49.9(3) . . . 1_545 ?
Cs1 B2 O2 Cs1 -83.64(9) 2_545 . . 1_545 ?
O1 B1 O2 B2 162.9(3) . . . . ?
O3 B1 O2 B2 -79.5(5) 2_655 . . . ?
O5 B1 O2 B2 47.2(5) 2_655 . . . ?
Cs1 B1 O2 B2 -155.6(3) . . . . ?
O1 B1 O2 Cs1 -49.5(3) . . . 2_545 ?
O3 B1 O2 Cs1 68.1(3) 2_655 . . 2_545 ?
O5 B1 O2 Cs1 -165.3(2) 2_655 . . 2_545 ?
Cs1 B1 O2 Cs1 -8.0(3) . . . 2_545 ?
O1 B1 O2 Cs1 51.3(3) . . . 1_545 ?
O3 B1 O2 Cs1 168.88(19) 2_655 . . 1_545 ?
O5 B1 O2 Cs1 -64.5(3) 2_655 . . 1_545 ?
Cs1 B1 O2 Cs1 92.79(18) . . . 1_545 ?
O2 B2 O3 B1 -169.8(4) . . . 2_645 ?
O4 B2 O3 B1 9.0(5) . . . 2_645 ?
Cs1 B2 O3 B1 -73.8(4) 1_545 . . 2_645 ?
Cs1 B2 O3 B1 107.7(5) 2_545 . . 2_645 ?
O2 B2 O3 Cs1 59.5(6) . . . 2_645 ?
O4 B2 O3 Cs1 -121.7(3) . . . 2_645 ?
Cs1 B2 O3 Cs1 155.42(16) 1_545 . . 2_645 ?
Cs1 B2 O3 Cs1 -23.0(8) 2_545 . . 2_645 ?
O5 B3 O4 B2 0.6(5) . . . . ?
O6 B3 O4 B2 -179.5(3) . . . . ?
O5 B3 O4 Cs1 113.6(3) . . . 1_545 ?
O6 B3 O4 Cs1 -66.5(4) . . . 1_545 ?
O5 B3 O4 Cs1 -130.4(3) . . . 2_545 ?
O6 B3 O4 Cs1 49.5(5) . . . 2_545 ?
O3 B2 O4 B3 1.7(5) . . . . ?
O2 B2 O4 B3 -179.4(3) . . . . ?
Cs1 B2 O4 B3 127.7(3) 1_545 . . . ?
Cs1 B2 O4 B3 -149.4(3) 2_545 . . . ?
O3 B2 O4 Cs1 -126.0(3) . . . 1_545 ?
O2 B2 O4 Cs1 52.9(3) . . . 1_545 ?
Cs1 B2 O4 Cs1 82.87(7) 2_545 . . 1_545 ?
O3 B2 O4 Cs1 151.1(3) . . . 2_545 ?
O2 B2 O4 Cs1 -30.0(3) . . . 2_545 ?
Cs1 B2 O4 Cs1 -82.87(7) 1_545 . . 2_545 ?
O6 B3 O5 B1 166.6(4) . . . 2_645 ?
O4 B3 O5 B1 -13.5(5) . . . 2_645 ?
O5 B3 O6 Cs1 123.0(3) . . . 4_576 ?
O4 B3 O6 Cs1 -57.0(5) . . . 4_576 ?
O5 B3 O6 Cs1 -109.1(4) . . . 2_535 ?
O4 B3 O6 Cs1 71.0(4) . . . 2_535 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H2 O5 0.866(19) 1.82(2) 2.681(4) 173(5) 3_656 yes

