# Electronic Supplementary Material (ESI) for ChemComm.
# 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_a_a
_audit_block_doi                 10.5517/ccdc.csd.cc2cljr8
_database_code_depnum_ccdc_archive 'CCDC 2192560'
loop_
_audit_author_name
_audit_author_address
'Dong Yan'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H11 B Na2 O11, B H3 O3'
_chemical_formula_sum            'C4 H14 B2 Na2 O14'
_chemical_formula_weight         353.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   6.9611(5)
_cell_length_b                   16.1581(11)
_cell_length_c                   12.5919(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1416.31(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0777 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8277.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.521
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                1649
_reflns_number_total             1746
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.27(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.049
_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)+(0.0487P)²+0.1483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0744
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 O1(H1), O12(H12), O11(H11), O5(H5A,H5B), O4(H4A,H4B), O2(H2), O10(H10), O3(H3)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
Na01 Na 0.5000 0.51051(8) 0.29623(9) 0.0287(3) Uani 1 2 d S T P . .
Na02 Na 0.5000 0.45682(8) 0.53716(10) 0.0301(3) Uani 1 2 d S T P . .
O8 O 0.5000 0.17570(14) 0.19028(18) 0.0325(5) Uani 1 2 d S T P . .
O1 O 0.5000 0.75345(14) 0.4914(2) 0.0406(6) Uani 1 2 d S T P . .
H1 H 0.5000 0.7672 0.5422 0.062(17) Uiso 1 2 d R . P . .
O12 O 0.5000 0.10143(14) 0.65043(19) 0.0344(5) Uani 1 2 d S T P . .
H12 H 0.5000 0.1160 0.5909 0.031(10) Uiso 1 2 d R . P . .
O9 O 0.5000 0.12160(12) 0.44108(18) 0.0330(5) Uani 1 2 d S T P . .
O11 O 0.5000 0.13695(12) 0.82880(19) 0.0328(5) Uani 1 2 d S T P . .
H11 H 0.5000 0.1734 0.8753 0.039(12) Uiso 1 2 d R . P . .
O7 O 0.5000 0.31261(14) 0.50889(19) 0.0365(6) Uani 1 2 d S T P . .
O5 O 0.7485(2) 0.48347(10) 0.41713(12) 0.0331(4) Uani 1 1 d . . . . .
H5A H 0.8154 0.5238 0.4299 0.059(10) Uiso 1 1 d R . . . .
H5B H 0.8198 0.4466 0.3993 0.049(8) Uiso 1 1 d R . . . .
O4 O 0.2609(2) 0.54134(10) 0.17099(12) 0.0342(4) Uani 1 1 d . . . . .
H4A H 0.1884 0.5836 0.1778 0.051(8) Uiso 1 1 d R . . . .
H4B H 0.1868 0.4993 0.1658 0.064(10) Uiso 1 1 d R . . . .
O6 O 0.5000 0.36636(14) 0.25889(18) 0.0401(6) Uani 1 2 d S T P . .
O2 O 0.5000 0.64308(14) 0.37057(18) 0.0395(6) Uani 1 2 d S T P . .
H2 H 0.5000 0.6802 0.3232 0.065(16) Uiso 1 2 d R . P . .
O10 O 0.5000 0.24484(15) 0.7045(2) 0.0428(7) Uani 1 2 d S T P . .
H10 H 0.5000 0.2603 0.6573 0.07(2) Uiso 1 2 d R . P . .
O3 O 0.5000 0.61121(15) 0.5492(2) 0.0398(6) Uani 1 2 d S T P . .
H3 H 0.5000 0.6223 0.6130 0.09(2) Uiso 1 2 d R . P . .
C4 C 0.5000 0.18890(18) 0.3902(2) 0.0248(6) Uani 1 2 d S T P . .
C2 C 0.5000 0.27599(18) 0.4223(2) 0.0262(6) Uani 1 2 d S T P . .
C3 C 0.5000 0.21333(17) 0.2789(2) 0.0249(6) Uani 1 2 d S T P . .
C1 C 0.5000 0.30012(18) 0.3088(3) 0.0273(6) Uani 1 2 d S T P . .
B1 B 0.5000 0.6705(2) 0.4731(3) 0.0280(7) Uani 1 2 d S T P . .
B2 B 0.5000 0.1628(2) 0.7246(3) 0.0295(7) Uani 1 2 d S T P . .


_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
Na01 Na02 3.3045(17) 2_664 ?
Na01 Na02 3.1554(17) . ?
Na01 O5 2.3452(16) . ?
Na01 O5 2.3452(16) 4_655 ?
Na01 O4 2.3461(17) . ?
Na01 O4 2.3461(17) 4_655 ?
Na01 O6 2.376(2) . ?
Na01 O2 2.338(3) . ?
Na02 Na01 3.3045(17) 2_665 ?
Na02 O7 2.357(3) . ?
Na02 O5 2.3369(17) . ?
Na02 O5 2.3369(17) 4_655 ?
Na02 O4 2.3686(17) 3_565 ?
Na02 O4 2.3686(17) 2_665 ?
Na02 O3 2.499(3) . ?
O8 C3 1.271(4) . ?
O1 H1 0.6773 . ?
O1 B1 1.360(4) . ?
O12 H12 0.7858 . ?
O12 B2 1.362(4) . ?
O9 C4 1.262(4) . ?
O11 H11 0.8305 . ?
O11 B2 1.378(4) . ?
O7 C2 1.240(4) . ?
O5 H5A 0.8167 . ?
O5 H5B 0.8077 . ?
O4 Na02 2.3685(17) 2_664 ?
O4 H4A 0.8537 . ?
O4 H4B 0.8552 . ?
O6 C1 1.241(4) . ?
O2 H2 0.8468 . ?
O2 B1 1.365(4) . ?
O10 H10 0.6452 . ?
O10 B2 1.349(4) . ?
O3 H3 0.8226 . ?
O3 B1 1.356(4) . ?
C4 C2 1.464(4) . ?
C4 C3 1.455(4) . ?
C2 C1 1.482(4) . ?
C3 C1 1.452(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
Na02 Na01 Na02 173.23(5) . 2_664 ?
O5 Na01 Na02 47.52(4) . . ?
O5 Na01 Na02 132.11(4) 4_655 2_664 ?
O5 Na01 Na02 132.11(4) . 2_664 ?
O5 Na01 Na02 47.52(4) 4_655 . ?
O5 Na01 O5 95.03(8) . 4_655 ?
O5 Na01 O4 177.44(7) . . ?
O5 Na01 O4 87.29(5) . 4_655 ?
O5 Na01 O4 177.44(7) 4_655 4_655 ?
O5 Na01 O4 87.29(5) 4_655 . ?
O5 Na01 O6 86.89(6) 4_655 . ?
O5 Na01 O6 86.89(6) . . ?
O4 Na01 Na02 45.78(4) . 2_664 ?
O4 Na01 Na02 134.80(4) 4_655 . ?
O4 Na01 Na02 134.80(4) . . ?
O4 Na01 Na02 45.78(4) 4_655 2_664 ?
O4 Na01 O4 90.36(8) 4_655 . ?
O4 Na01 O6 94.31(6) 4_655 . ?
O4 Na01 O6 94.31(6) . . ?
O6 Na01 Na02 85.45(7) . . ?
O6 Na01 Na02 87.78(7) . 2_664 ?
O2 Na01 Na02 104.42(7) . 2_664 ?
O2 Na01 Na02 82.35(7) . . ?
O2 Na01 O5 84.88(6) . . ?
O2 Na01 O5 84.88(6) . 4_655 ?
O2 Na01 O4 94.28(6) . 4_655 ?
O2 Na01 O4 94.28(6) . . ?
O2 Na01 O6 167.80(10) . . ?
Na01 Na02 Na01 154.85(4) . 2_665 ?
O7 Na02 Na01 97.27(8) . . ?
O7 Na02 Na01 107.88(8) . 2_665 ?
O7 Na02 O4 96.89(7) . 2_665 ?
O7 Na02 O4 96.89(7) . 3_565 ?
O7 Na02 O3 174.80(11) . . ?
O5 Na02 Na01 47.74(4) . . ?
O5 Na02 Na01 127.52(5) . 2_665 ?
O5 Na02 Na01 127.52(5) 4_655 2_665 ?
O5 Na02 Na01 47.74(4) 4_655 . ?
O5 Na02 O7 94.84(7) . . ?
O5 Na02 O7 94.84(7) 4_655 . ?
O5 Na02 O5 95.48(9) 4_655 . ?
O5 Na02 O4 167.91(8) . 3_565 ?
O5 Na02 O4 86.44(5) . 2_665 ?
O5 Na02 O4 86.44(5) 4_655 3_565 ?
O5 Na02 O4 167.92(8) 4_655 2_665 ?
O5 Na02 O3 81.69(6) . . ?
O5 Na02 O3 81.69(6) 4_655 . ?
O4 Na02 Na01 132.89(4) 3_565 . ?
O4 Na02 Na01 45.22(4) 2_665 2_665 ?
O4 Na02 Na01 45.22(4) 3_565 2_665 ?
O4 Na02 Na01 132.89(4) 2_665 . ?
O4 Na02 O4 89.27(8) 2_665 3_565 ?
O4 Na02 O3 86.80(7) 3_565 . ?
O4 Na02 O3 86.80(7) 2_665 . ?
O3 Na02 Na01 77.32(7) . 2_665 ?
O3 Na02 Na01 77.53(7) . . ?
B1 O1 H1 118.9 . . ?
B2 O12 H12 115.8 . . ?
B2 O11 H11 117.2 . . ?
C2 O7 Na02 127.2(2) . . ?
Na01 O5 H5A 113.6 . . ?
Na01 O5 H5B 114.2 . . ?
Na02 O5 Na01 84.74(6) . . ?
Na02 O5 H5A 116.2 . . ?
Na02 O5 H5B 119.9 . . ?
H5A O5 H5B 107.0 . . ?
Na01 O4 Na02 89.00(6) . 2_664 ?
Na01 O4 H4A 121.4 . . ?
Na01 O4 H4B 108.1 . . ?
Na02 O4 H4A 118.5 2_664 . ?
Na02 O4 H4B 112.3 2_664 . ?
H4A O4 H4B 106.6 . . ?
C1 O6 Na01 138.2(2) . . ?
Na01 O2 H2 111.6 . . ?
B1 O2 Na01 132.6(2) . . ?
B1 O2 H2 115.9 . . ?
B2 O10 H10 123.6 . . ?
Na02 O3 H3 106.1 . . ?
B1 O3 Na02 131.5(2) . . ?
B1 O3 H3 122.4 . . ?
O9 C4 C2 133.4(3) . . ?
O9 C4 C3 136.3(3) . . ?
C3 C4 C2 90.3(2) . . ?
O7 C2 C4 134.6(3) . . ?
O7 C2 C1 136.3(3) . . ?
C4 C2 C1 89.2(2) . . ?
O8 C3 C4 135.7(3) . . ?
O8 C3 C1 133.6(3) . . ?
C1 C3 C4 90.7(2) . . ?
O6 C1 C2 135.7(3) . . ?
O6 C1 C3 134.6(3) . . ?
C3 C1 C2 89.8(2) . . ?
O1 B1 O2 118.7(3) . . ?
O3 B1 O1 125.2(3) . . ?
O3 B1 O2 116.1(3) . . ?
O12 B2 O11 115.6(3) . . ?
O10 B2 O12 126.0(3) . . ?
O10 B2 O11 118.5(3) . . ?

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
Na01 O6 C1 C2 0.000(1) . . . . ?
Na01 O6 C1 C3 180.000(1) . . . . ?
Na01 O2 B1 O1 180.000(1) . . . . ?
Na01 O2 B1 O3 0.000(1) . . . . ?
Na02 O7 C2 C4 180.000(1) . . . . ?
Na02 O7 C2 C1 0.000(1) . . . . ?
Na02 O3 B1 O1 180.000(1) . . . . ?
Na02 O3 B1 O2 0.000(1) . . . . ?
O8 C3 C1 O6 0.000(1) . . . . ?
O8 C3 C1 C2 180.000(1) . . . . ?
O9 C4 C2 O7 0.000(1) . . . . ?
O9 C4 C2 C1 180.000(1) . . . . ?
O9 C4 C3 O8 0.000(1) . . . . ?
O9 C4 C3 C1 180.000(1) . . . . ?
O7 C2 C1 O6 0.000(1) . . . . ?
O7 C2 C1 C3 180.000(1) . . . . ?
C4 C2 C1 O6 180.000(1) . . . . ?
C4 C2 C1 C3 0.000(0) . . . . ?
C4 C3 C1 O6 180.000(1) . . . . ?
C4 C3 C1 C2 0.000(1) . . . . ?
C2 C4 C3 O8 180.000(1) . . . . ?
C2 C4 C3 C1 0.000(1) . . . . ?
C3 C4 C2 O7 180.000(1) . . . . ?
C3 C4 C2 C1 0.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
