# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_eee
_database_code_depnum_ccdc_archive 'CCDC 1913986'
loop_
_audit_author_name
_audit_author_address
'Zhaohong Miao'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_audit_creation_date             2019-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'B7 Ba Cs O12'
_chemical_formula_sum            'B7 Ba Cs O12'
_chemical_formula_weight         537.99
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Cs -0.25336 2.18958 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520007133
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ba -0.15704 2.40393 20.33610 19.29700 10.88800 2.69590 3.21600 0.27560 20.20730
167.20200 2.77309989929
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.6012(4)
_cell_length_b                   8.6819(4)
_cell_length_c                   12.6458(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.502(2)
_cell_angle_gamma                90
_cell_volume                     1075.29(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.923
_exptl_absorpt_coefficient_mu    7.092
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0680 before and 0.0430 after correction. The Ratio of minimum to maximum transmission is 0.8675. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.3224
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             966.9784
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.055
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9527
_diffrn_reflns_theta_full        27.4995
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1782
_reflns_number_total             2476
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.0748
_refine_diff_density_min         -1.0592
_refine_diff_density_rms         0.2718
_refine_ls_d_res_high            0.7696
_refine_ls_d_res_low             9.7941
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2476
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.0045
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+1.3022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0584
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(B6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Ba1 Ba 0.47745(3) 0.25516(3) 0.11217(2) 0.01545(10) Uani 1.000000 . .
Cs1 Cs 0.01362(3) 0.25581(4) -0.00188(3) 0.02224(11) Uani 1.000000 . .
B1 B -0.2533(5) 0.4641(6) 0.0503(4) 0.0120(11) Uani 1.000000 . .
B2 B 0.2992(5) 0.5573(6) 0.1648(4) 0.0101(11) Uani 1.000000 . .
B3 B 0.3996(5) 0.1242(6) -0.1713(4) 0.0114(11) Uani 1.000000 . .
B4 B 0.2866(5) 0.1215(6) 0.2961(5) 0.0142(12) Uani 1.000000 . .
B5 B 0.1798(5) 0.4899(6) 0.2942(5) 0.0118(11) Uani 1.000000 . .
B6 B -0.3719(5) 0.2427(6) -0.0643(4) 0.0097(10) Uani 1.000000 . U
B7 B 0.0692(6) 0.0086(6) 0.2596(5) 0.0117(11) Uani 1.000000 . .
O1 O -0.0629(3) -0.0070(4) 0.1806(3) 0.0151(7) Uani 1.000000 . .
O2 O 0.1595(3) 0.0737(4) 0.2177(3) 0.0164(7) Uani 1.000000 . .
O3 O 0.2898(3) 0.0851(4) -0.1290(3) 0.0133(7) Uani 1.000000 . .
O4 O 0.5244(3) 0.1450(3) -0.0714(3) 0.0111(7) Uani 1.000000 . .
O5 O 0.3537(3) 0.2288(3) 0.2606(3) 0.0115(7) Uani 1.000000 . .
O6 O 0.4185(3) 0.4906(3) 0.2549(3) 0.0105(7) Uani 1.000000 . .
O7 O 0.2674(3) 0.4735(3) 0.0586(3) 0.0128(7) Uani 1.000000 . .
O8 O 0.1804(3) 0.5583(4) 0.1991(3) 0.0137(7) Uani 1.000000 . .
O9 O -0.1084(3) 0.4656(3) 0.1312(3) 0.0125(7) Uani 1.000000 . .
O10 O -0.3367(3) 0.5620(4) 0.0968(3) 0.0173(8) Uani 1.000000 . .
O11 O -0.3063(3) 0.3074(4) 0.0416(2) 0.0125(7) Uani 1.000000 . .
O12 O -0.3369(3) 0.2790(3) -0.1537(3) 0.0107(7) Uani 1.000000 . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 B2 3.377(5) 2_645 ?
Ba1 B3 3.318(5) 4_566 ?
Ba1 B6 3.205(5) 1_655 ?
Ba1 O3 3.286(3) . ?
Ba1 O4 2.727(3) . ?
Ba1 O5 2.680(3) . ?
Ba1 O6 2.948(3) . ?
Ba1 O6 2.811(3) 2_645 ?
Ba1 O7 2.802(3) . ?
Ba1 O10 2.951(3) 3_565 ?
Ba1 O11 2.797(3) 1_655 ?
Ba1 O12 2.875(3) 4_666 ?
Cs1 O1 3.309(3) 3 ?
Cs1 O2 3.052(3) . ?
Cs1 O7 3.134(3) . ?
Cs1 O8 3.022(3) 3_565 ?
Cs1 O9 3.080(3) . ?
Cs1 O9 3.285(3) 3_565 ?
Cs1 O12 3.475(3) . ?
B1 O7 1.433(6) 3_565 ?
B1 O9 1.484(6) . ?
B1 O10 1.499(6) . ?
B1 O11 1.461(6) . ?
B2 O6 1.460(6) . ?
B2 O7 1.449(6) . ?
B2 O8 1.481(6) . ?
B2 O12 1.498(6) 3_565 ?
B3 O3 1.493(6) . ?
B3 O4 1.449(6) . ?
B3 O5 1.512(6) 4_565 ?
B3 O6 1.431(6) 4_565 ?
B4 O2 1.396(6) . ?
B4 O5 1.349(6) . ?
B4 O10 1.354(6) 2_545 ?
B5 O1 1.392(6) 2 ?
B5 O3 1.364(6) 4_566 ?
B5 O8 1.343(6) . ?
B6 O4 1.364(6) 1_455 ?
B6 O11 1.372(6) . ?
B6 O12 1.354(5) . ?
B7 O1 1.381(6) . ?
B7 O2 1.381(6) . ?
B7 O9 1.334(6) 2_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
B3 Ba1 B2 77.74(12) 4_566 2_645 ?
B6 Ba1 B2 100.81(12) 1_655 2_645 ?
B6 Ba1 B3 158.93(13) 1_655 4_566 ?
O3 Ba1 B2 121.92(10) . 2_645 ?
O3 Ba1 B3 130.89(10) . 4_566 ?
O3 Ba1 B6 67.93(10) . 1_655 ?
O4 Ba1 B2 103.57(11) . 2_645 ?
O4 Ba1 B3 175.96(11) . 4_566 ?
O4 Ba1 B6 24.95(10) . 1_655 ?
O4 Ba1 O3 45.17(8) . . ?
O5 Ba1 B2 75.31(10) . 2_645 ?
O5 Ba1 B3 26.59(10) . 4_566 ?
O5 Ba1 B6 173.15(11) . 1_655 ?
O5 Ba1 O3 109.09(8) . . ?
O5 Ba1 O4 149.78(9) . . ?
O6 Ba1 B2 25.23(10) 2_645 2_645 ?
O6 Ba1 B2 94.96(10) . 2_645 ?
O6 Ba1 B3 25.54(10) . 4_566 ?
O6 Ba1 B3 85.93(11) 2_645 4_566 ?
O6 Ba1 B6 101.71(11) 2_645 1_655 ?
O6 Ba1 B6 136.78(11) . 1_655 ?
O6 Ba1 O3 98.49(8) 2_645 . ?
O6 Ba1 O3 133.24(8) . . ?
O6 Ba1 O4 156.20(8) . . ?
O6 Ba1 O4 93.72(9) 2_645 . ?
O6 Ba1 O5 49.84(8) . . ?
O6 Ba1 O5 72.33(9) 2_645 . ?
O7 Ba1 B2 141.65(10) . 2_645 ?
O7 Ba1 B3 63.91(11) . 4_566 ?
O7 Ba1 B6 114.59(11) . 1_655 ?
O7 Ba1 O3 86.38(8) . . ?
O7 Ba1 O4 114.73(9) . . ?
O7 Ba1 O5 70.75(9) . . ?
O7 Ba1 O6 142.26(8) . 2_645 ?
O7 Ba1 O6 49.01(8) . . ?
O10 Ba1 B2 166.94(10) 3_565 2_645 ?
O10 Ba1 B3 111.64(11) 3_565 4_566 ?
O10 Ba1 B6 67.08(11) 3_565 1_655 ?
O10 Ba1 O3 59.43(8) 3_565 . ?
O10 Ba1 O4 67.72(9) 3_565 . ?
O10 Ba1 O5 117.23(8) 3_565 . ?
O10 Ba1 O6 91.27(8) 3_565 . ?
O10 Ba1 O6 157.41(9) 3_565 2_645 ?
O10 Ba1 O7 48.49(8) 3_565 . ?
O11 Ba1 B2 87.16(10) 1_655 2_645 ?
O11 Ba1 B3 134.86(11) 1_655 4_566 ?
O11 Ba1 B6 25.26(11) 1_655 1_655 ?
O11 Ba1 O3 93.18(8) 1_655 . ?
O11 Ba1 O4 49.18(9) 1_655 . ?
O11 Ba1 O5 156.64(9) 1_655 . ?
O11 Ba1 O6 118.33(8) 1_655 . ?
O11 Ba1 O6 98.12(9) 1_655 2_645 ?
O11 Ba1 O7 119.06(9) 1_655 . ?
O11 Ba1 O10 79.78(8) 1_655 3_565 ?
O12 Ba1 B2 26.18(10) 4_666 2_645 ?
O12 Ba1 B3 58.07(11) 4_666 4_566 ?
O12 Ba1 B6 112.74(10) 4_666 1_655 ?
O12 Ba1 O3 147.38(8) 4_666 . ?
O12 Ba1 O4 124.37(8) 4_666 . ?
O12 Ba1 O5 66.15(9) 4_666 . ?
O12 Ba1 O6 70.30(8) 4_666 . ?
O12 Ba1 O6 48.90(8) 4_666 2_645 ?
O12 Ba1 O7 119.07(8) 4_666 . ?
O12 Ba1 O10 152.83(9) 4_666 3_565 ?
O12 Ba1 O11 91.35(8) 4_666 1_655 ?
O2 Cs1 O1 97.21(8) . 3 ?
O7 Cs1 O1 102.42(8) . 3 ?
O7 Cs1 O2 90.09(8) . . ?
O8 Cs1 O1 91.16(8) 3_565 3 ?
O8 Cs1 O2 167.31(8) 3_565 . ?
O8 Cs1 O7 97.42(8) 3_565 . ?
O9 Cs1 O1 88.99(8) 3_565 3 ?
O9 Cs1 O1 165.49(7) . 3 ?
O9 Cs1 O2 88.96(8) . . ?
O9 Cs1 O2 133.57(8) 3_565 . ?
O9 Cs1 O7 90.64(8) . . ?
O9 Cs1 O7 43.93(8) 3_565 . ?
O9 Cs1 O8 55.75(7) 3_565 3_565 ?
O9 Cs1 O8 80.78(8) . 3_565 ?
O12 Cs1 O1 94.32(7) . 3 ?
O12 Cs1 O2 126.51(7) . . ?
O12 Cs1 O7 137.46(7) . . ?
O12 Cs1 O8 42.84(7) . 3_565 ?
O12 Cs1 O9 98.55(7) . 3_565 ?
O12 Cs1 O9 71.56(7) . . ?
O9 B1 O7 111.1(4) . 3_565 ?
O10 B1 O7 107.6(4) . 3_565 ?
O10 B1 O9 109.6(4) . . ?
O11 B1 O7 112.6(4) . 3_565 ?
O11 B1 O9 109.0(4) . . ?
O11 B1 O10 106.9(4) . . ?
O6 B2 Ba1 55.2(2) . 2_655 ?
O7 B2 Ba1 150.4(3) . 2_655 ?
O7 B2 O6 110.4(4) . . ?
O8 B2 Ba1 98.9(3) . 2_655 ?
O8 B2 O6 110.7(4) . . ?
O8 B2 O7 110.7(4) . . ?
O12 B2 Ba1 57.9(2) 3_565 2_655 ?
O12 B2 O6 105.5(4) 3_565 . ?
O12 B2 O7 111.5(4) 3_565 . ?
O12 B2 O8 108.0(4) 3_565 . ?
O3 B3 Ba1 147.3(3) . 4_565 ?
O4 B3 Ba1 104.3(3) . 4_565 ?
O4 B3 O3 107.0(4) . . ?
O5 B3 Ba1 52.47(19) 4_565 4_565 ?
O5 B3 O3 105.7(3) 4_565 . ?
O5 B3 O4 112.2(4) 4_565 . ?
O6 B3 Ba1 62.6(2) 4_565 4_565 ?
O6 B3 O3 113.5(4) 4_565 . ?
O6 B3 O4 110.2(4) 4_565 . ?
O6 B3 O5 108.1(4) 4_565 4_565 ?
O5 B4 O2 117.3(4) . . ?
O10 B4 O2 119.9(4) 2_545 . ?
O10 B4 O5 122.8(4) 2_545 . ?
O3 B5 O1 116.1(4) 4_566 2 ?
O8 B5 O1 120.4(4) . 2 ?
O8 B5 O3 123.5(4) . 4_566 ?
O4 B6 Ba1 57.5(2) 1_455 1_455 ?
O11 B6 Ba1 60.5(2) . 1_455 ?
O11 B6 O4 114.4(4) . 1_455 ?
O12 B6 Ba1 160.3(3) . 1_455 ?
O12 B6 O4 124.1(4) . 1_455 ?
O12 B6 O11 121.4(4) . . ?
O2 B7 O1 115.0(4) . . ?
O9 B7 O1 123.4(4) 2_545 . ?
O9 B7 O2 121.7(4) 2_545 . ?
B5 O1 Cs1 122.0(3) 2_545 3 ?
B7 O1 Cs1 100.2(3) . 3 ?
B7 O1 B5 125.5(4) . 2_545 ?
B4 O2 Cs1 120.5(3) . . ?
B7 O2 Cs1 112.2(3) . . ?
B7 O2 B4 118.2(4) . . ?
B3 O3 Ba1 87.3(2) . . ?
B5 O3 Ba1 157.5(3) 4_565 . ?
B5 O3 B3 115.2(4) 4_565 . ?
B3 O4 Ba1 112.5(2) . . ?
B6 O4 Ba1 97.5(2) 1_655 . ?
B6 O4 B3 125.4(4) 1_655 . ?
B3 O5 Ba1 100.9(2) 4_566 . ?
B4 O5 Ba1 138.9(3) . . ?
B4 O5 B3 119.3(4) . 4_566 ?
B2 O6 Ba1 96.9(2) . . ?
B2 O6 Ba1 99.6(2) . 2_655 ?
B3 O6 Ba1 91.8(2) 4_566 . ?
B3 O6 Ba1 107.4(3) 4_566 2_655 ?
B3 O6 B2 119.3(3) 4_566 . ?
Cs1 O7 Ba1 100.35(9) . . ?
B1 O7 Ba1 105.6(3) 3_565 . ?
B1 O7 Cs1 103.2(3) 3_565 . ?
B2 O7 Ba1 103.6(3) . . ?
B2 O7 Cs1 113.7(2) . . ?
B2 O7 B1 127.0(4) . 3_565 ?
B2 O8 Cs1 98.5(2) . 3_565 ?
B5 O8 Cs1 137.7(3) . 3_565 ?
B5 O8 B2 123.8(4) . . ?
B1 O9 Cs1 99.1(2) . . ?
B1 O9 Cs1 95.5(2) . 3_565 ?
B7 O9 Cs1 134.5(3) 2 . ?
B7 O9 Cs1 106.0(3) 2 3_565 ?
B7 O9 B1 123.1(4) 2 . ?
B1 O10 Ba1 97.2(3) . 3_565 ?
B4 O10 Ba1 124.1(3) 2 3_565 ?
B4 O10 B1 123.0(4) 2 . ?
B1 O11 Ba1 117.8(3) . 1_455 ?
B6 O11 Ba1 94.3(2) . 1_455 ?
B6 O11 B1 119.4(4) . . ?
Cs1 O12 Ba1 136.78(10) . 4_465 ?
B2 O12 Ba1 95.9(2) 3_565 4_465 ?
B2 O12 Cs1 80.7(2) 3_565 . ?
B6 O12 Ba1 122.5(3) . 4_465 ?
B6 O12 Cs1 95.9(3) . . ?
B6 O12 B2 117.8(3) . 3_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
B6 0.0010

####################################################################### 
# 
# 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 1914744'
loop_
_audit_author_name
_audit_author_address
'Zhaohong Miao'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_audit_creation_date             2018-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(B28 Cs4 H8 O48)'
_chemical_formula_sum            'B7 Cs H2  O12'
_chemical_formula_weight         402.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   9.083(5)
_cell_length_b                   9.585(5)
_cell_length_c                   11.938(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.940(6)
_cell_angle_gamma                90
_cell_volume                     1029.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.660
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.598
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.694
_diffrn_reflns_theta_min         3.106
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1116
_reflns_number_total             1202
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1202
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+1.1550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2. Restrained distances
 O4-H4
 0.87 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 1.000000 0.81336(2) 0.750000 0.02546(9) Uani 1 2 d S T P . .
B1 B 0.500000 0.2787(4) 0.250000 0.0176(8) Uani 1 2 d S T P . .
B2 B 0.5777(3) 0.3381(3) 0.4482(3) 0.0192(6) Uani 1 1 d . . . . .
B3 B 0.7739(3) 0.5051(3) 0.5345(2) 0.0183(6) Uani 1 1 d . . . . .
B4 B 0.8903(3) 0.6655(3) 0.4044(3) 0.0194(6) Uani 1 1 d . . . . .
O1 O 0.5773(2) 0.36639(19) 0.33877(14) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.6655(2) 0.40466(19) 0.53495(15) 0.0237(4) Uani 1 1 d . . . . .
O3 O 0.7878(2) 0.57382(19) 0.43649(15) 0.0243(4) Uani 1 1 d . . . . .
O4 O 0.8627(2) 0.5347(2) 0.63134(17) 0.0306(5) Uani 1 1 d D . . . .
H4 H 0.846(4) 0.476(3) 0.683(2) 0.037 Uiso 1 1 d DR . . . .
O5 O 0.8888(2) 0.68690(17) 0.29350(15) 0.0198(4) Uani 1 1 d . . . . .
O6 O 0.9864(2) 0.7363(2) 0.48463(15) 0.0262(4) 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
Cs1 O1 3.291(2) 7_666 ?
Cs1 O1 3.291(2) 8_566 ?
Cs1 O2 3.269(2) 4_656 ?
Cs1 O2 3.269(2) 3 ?
Cs1 O3 3.369(2) 7_666 ?
Cs1 O3 3.369(2) 8_566 ?
Cs1 O4 3.195(2) . ?
Cs1 O4 3.195(2) 2_756 ?
Cs1 O5 3.498(3) 7_666 ?
Cs1 O5 3.498(3) 8_566 ?
Cs1 O6 3.239(2) . ?
Cs1 O6 3.239(2) 2_756 ?
B1 O1 1.455(3) . ?
B1 O1 1.455(3) 2_655 ?
B1 O5 1.486(3) 3_445 ?
B1 O5 1.486(3) 4_645 ?
B2 O1 1.333(3) . ?
B2 O2 1.374(3) . ?
B2 O6 1.389(3) 3_445 ?
B3 O2 1.377(3) . ?
B3 O3 1.363(3) . ?
B3 O4 1.346(3) . ?
B4 O3 1.373(3) . ?
B4 O5 1.338(4) . ?
B4 O6 1.381(3) . ?

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 42.31(7) 8_566 7_666 ?
O1 Cs1 O3 91.43(5) 7_666 8_566 ?
O1 Cs1 O3 51.41(4) 7_666 7_666 ?
O1 Cs1 O3 51.41(4) 8_566 8_566 ?
O1 Cs1 O3 91.43(5) 8_566 7_666 ?
O1 Cs1 O5 102.40(4) 7_666 8_566 ?
O1 Cs1 O5 77.68(4) 8_566 8_566 ?
O1 Cs1 O5 102.40(4) 8_566 7_666 ?
O1 Cs1 O5 77.68(4) 7_666 7_666 ?
O2 Cs1 O1 66.32(5) 4_656 8_566 ?
O2 Cs1 O1 84.39(5) 3 8_566 ?
O2 Cs1 O1 66.32(5) 3 7_666 ?
O2 Cs1 O1 84.39(5) 4_656 7_666 ?
O2 Cs1 O2 148.94(7) 4_656 3 ?
O2 Cs1 O3 91.95(6) 3 8_566 ?
O2 Cs1 O3 78.12(6) 3 7_666 ?
O2 Cs1 O3 78.12(6) 4_656 8_566 ?
O2 Cs1 O3 91.95(6) 4_656 7_666 ?
O2 Cs1 O5 116.62(5) 3 7_666 ?
O2 Cs1 O5 63.40(5) 4_656 7_666 ?
O2 Cs1 O5 63.40(5) 3 8_566 ?
O2 Cs1 O5 116.62(5) 4_656 8_566 ?
O3 Cs1 O3 142.55(7) 8_566 7_666 ?
O3 Cs1 O5 140.68(4) 8_566 7_666 ?
O3 Cs1 O5 140.68(4) 7_666 8_566 ?
O3 Cs1 O5 39.36(4) 7_666 7_666 ?
O3 Cs1 O5 39.36(4) 8_566 8_566 ?
O4 Cs1 O1 167.23(5) 2_756 7_666 ?
O4 Cs1 O1 167.23(5) . 8_566 ?
O4 Cs1 O1 125.74(6) 2_756 8_566 ?
O4 Cs1 O1 125.74(6) . 7_666 ?
O4 Cs1 O2 112.23(6) . 4_656 ?
O4 Cs1 O2 93.98(6) 2_756 4_656 ?
O4 Cs1 O2 112.23(6) 2_756 3 ?
O4 Cs1 O2 93.98(6) . 3 ?
O4 Cs1 O3 141.35(5) 2_756 7_666 ?
O4 Cs1 O3 75.86(6) 2_756 8_566 ?
O4 Cs1 O3 141.35(5) . 8_566 ?
O4 Cs1 O3 75.86(6) . 7_666 ?
O4 Cs1 O4 66.56(8) 2_756 . ?
O4 Cs1 O5 112.93(5) 2_756 7_666 ?
O4 Cs1 O5 67.00(5) 2_756 8_566 ?
O4 Cs1 O5 67.00(5) . 7_666 ?
O4 Cs1 O5 112.93(5) . 8_566 ?
O4 Cs1 O6 101.71(6) . 2_756 ?
O4 Cs1 O6 54.26(5) 2_756 2_756 ?
O4 Cs1 O6 101.71(6) 2_756 . ?
O4 Cs1 O6 54.26(5) . . ?
O5 Cs1 O5 179.92(6) 8_566 7_666 ?
O6 Cs1 O1 85.41(5) . 7_666 ?
O6 Cs1 O1 120.34(5) 2_756 7_666 ?
O6 Cs1 O1 85.41(5) 2_756 8_566 ?
O6 Cs1 O1 120.34(5) . 8_566 ?
O6 Cs1 O2 150.43(5) . 4_656 ?
O6 Cs1 O2 41.61(5) . 3 ?
O6 Cs1 O2 150.43(5) 2_756 3 ?
O6 Cs1 O2 41.61(5) 2_756 4_656 ?
O6 Cs1 O3 60.36(6) . 7_666 ?
O6 Cs1 O3 60.35(6) 2_756 8_566 ?
O6 Cs1 O3 129.86(5) 2_756 7_666 ?
O6 Cs1 O3 129.86(5) . 8_566 ?
O6 Cs1 O5 87.32(4) . 7_666 ?
O6 Cs1 O5 87.32(4) 2_756 8_566 ?
O6 Cs1 O5 92.67(4) 2_756 7_666 ?
O6 Cs1 O5 92.67(4) . 8_566 ?
O6 Cs1 O6 153.65(7) . 2_756 ?
O1 B1 Cs1 54.72(15) . 7_666 ?
O1 B1 Cs1 54.71(15) 2_655 7_666 ?
O1 B1 O1 109.4(3) 2_655 . ?
O1 B1 O5 111.75(10) 2_655 4_645 ?
O1 B1 O5 111.75(10) . 3_445 ?
O1 B1 O5 108.27(11) . 4_645 ?
O1 B1 O5 108.27(11) 2_655 3_445 ?
O5 B1 Cs1 126.30(14) 3_445 7_666 ?
O5 B1 Cs1 126.30(14) 4_645 7_666 ?
O5 B1 O5 107.4(3) 3_445 4_645 ?
O1 B2 Cs1 166.53(19) . 3_445 ?
O1 B2 O2 124.5(2) . . ?
O1 B2 O6 121.9(2) . 3_445 ?
O2 B2 Cs1 58.33(13) . 3_445 ?
O2 B2 O6 113.5(2) . 3_445 ?
O6 B2 Cs1 57.18(13) 3_445 3_445 ?
O3 B3 O2 119.5(2) . . ?
O4 B3 O2 119.1(2) . . ?
O4 B3 O3 121.4(2) . . ?
O3 B4 Cs1 62.75(14) . 7_666 ?
O3 B4 O6 120.6(2) . . ?
O5 B4 Cs1 68.11(14) . 7_666 ?
O5 B4 O3 117.3(2) . . ?
O5 B4 O6 122.0(2) . . ?
O6 B4 Cs1 140.73(18) . 7_666 ?
B1 O1 Cs1 104.13(16) . 7_666 ?
B2 O1 Cs1 118.46(16) . 7_666 ?
B2 O1 B1 122.1(2) . . ?
B2 O2 Cs1 100.71(15) . 3_445 ?
B2 O2 B3 131.5(2) . . ?
B3 O2 Cs1 126.65(15) . 3_445 ?
B3 O3 Cs1 124.52(16) . 7_666 ?
B3 O3 B4 134.0(2) . . ?
B4 O3 Cs1 96.00(16) . 7_666 ?
B3 O4 Cs1 135.06(17) . . ?
B1 O5 Cs1 132.02(13) 3 7_666 ?
B4 O5 Cs1 91.09(15) . 7_666 ?
B4 O5 B1 121.45(18) . 3 ?
B2 O6 Cs1 101.69(15) 3 . ?
B4 O6 Cs1 136.49(16) . . ?
B4 O6 B2 118.4(2) . 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
