# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1948198'
loop_
_audit_author_name
_audit_author_address
MgBOH
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'H12 Mg O6, 3(H2 O), B4 H4 O9'
_chemical_formula_sum            'B4 H22 Mg O18'
_chemical_formula_weight         377.77
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'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'
Mg 0.05139 0.03789 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.858399987221
'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'
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                   12.208(4)
_cell_length_b                   10.682(4)
_cell_length_c                   12.683(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.953(4)
_cell_angle_gamma                90
_cell_volume                     1499.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1318
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.60
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0569 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.8825.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.6729
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792.9385
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8942
_diffrn_reflns_theta_full        27.4952
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.60
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9913
_diffrn_measured_fraction_theta_max 0.9913
_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              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2204
_reflns_number_total             3406
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.5010
_refine_diff_density_min         -0.4908
_refine_diff_density_rms         0.1030
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             7.8262
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.0127
_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)+(0.0412P)²+0.7060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1143
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups, {H6a,H6b} of O6, {H4a,H4b} of O4, {H2a,H2b} of O2, {H5a,
  H5b} of O5, {H3a,H3b} of O3, {H1a,H1b} of O1
 At 1.5 times of:
  {H16a,H16b} of O16, {H17a,H17b} of O17, {H18a,H18b} of O18
2. Restrained distances
 O11-H11
 0.84 with sigma of 0.02
 O15-H15
 0.84 with sigma of 0.02
 O12-H12
 0.84 with sigma of 0.02
 O7-H7
 0.84 with sigma of 0.02
 O5-H5b
 0.84 with sigma of 0.02
 O5-H5a
 0.84 with sigma of 0.02
 O4-H4b
 0.84 with sigma of 0.02
 O4-H4a
 0.84 with sigma of 0.02
 O6-H6b
 0.84 with sigma of 0.02
 O6-H6a
 0.84 with sigma of 0.02
 O2-H2b
 0.84 with sigma of 0.02
 O2-H2a
 0.84 with sigma of 0.02
 O1-H1b
 0.84 with sigma of 0.02
 O1-H1a
 0.84 with sigma of 0.02
 O3-H3b
 0.84 with sigma of 0.02
 O3-H3a
 0.84 with sigma of 0.02
3.a Free rotating group:
 O16(H16a,H16b,O17,H17a,H17b,O18,H18a,H18b)
;
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
Mg1 Mg 0.73780(7) 0.76094(8) 0.66443(7) 0.0247(2) Uani 1.000000 .
O1 O 0.83956(18) 0.91843(19) 0.73477(17) 0.0349(5) Uani 1.000000 D
H1a H 0.864(3) 0.959(2) 0.692(2) 0.0419(6) Uiso 1.000000 DR
H1b H 0.897(2) 0.911(3) 0.7997(18) 0.0419(6) Uiso 1.000000 DR
O2 O 0.85052(17) 0.7177(2) 0.58810(19) 0.0406(5) Uani 1.000000 D
H2a H 0.9262(16) 0.718(3) 0.631(2) 0.0487(6) Uiso 1.000000 DR
H2b H 0.832(3) 0.667(2) 0.533(2) 0.0487(6) Uiso 1.000000 DR
O3 O 0.83956(16) 0.65174(19) 0.80543(19) 0.0379(5) Uani 1.000000 D
H3a H 0.9057(18) 0.620(3) 0.823(3) 0.0455(6) Uiso 1.000000 DR
H3b H 0.809(2) 0.602(2) 0.837(2) 0.0455(6) Uiso 1.000000 DR
O4 O 0.61948(15) 0.61572(17) 0.58154(16) 0.0278(4) Uani 1.000000 D
H4a H 0.5485(16) 0.638(2) 0.535(2) 0.0334(5) Uiso 1.000000 DR
H4b H 0.612(2) 0.568(2) 0.631(2) 0.0334(5) Uiso 1.000000 DR
O5 O 0.63274(17) 0.7993(2) 0.75018(18) 0.0370(5) Uani 1.000000 D
H5a H 0.5541(15) 0.802(3) 0.714(2) 0.0444(6) Uiso 1.000000 DR
H5b H 0.652(3) 0.845(3) 0.808(2) 0.0444(6) Uiso 1.000000 DR
O6 O 0.63977(17) 0.8748(2) 0.52116(19) 0.0457(6) Uani 1.000000 D
H6a H 0.5708(18) 0.870(3) 0.470(2) 0.0549(7) Uiso 1.000000 DR
H6b H 0.671(3) 0.916(3) 0.485(3) 0.0549(7) Uiso 1.000000 DR
O16 O 0.40973(15) 0.58945(19) 0.81213(13) 0.0623(7) Uani 1.000000 .
H16a H 0.35999(16) 0.5360(2) 0.81604(12) 0.0935(10) Uiso 1.000000 G
H16b H 0.37155(16) 0.65411(17) 0.77625(15) 0.0935(10) Uiso 1.000000 G
O17 O 0.26731(14) 0.48031(17) 0.55949(14) 0.0557(6) Uani 1.000000 G
H17a H 0.30124(12) 0.52862(15) 0.61753(13) 0.0835(9) Uiso 1.000000 G
H17b H 0.30950(16) 0.4771(3) 0.52068(15) 0.0835(9) Uiso 1.000000 G
O18 O 0.03273(13) 0.59712(18) 0.44903(14) 0.0507(6) Uani 1.000000 G
H18a H 0.02934(16) 0.66919(19) 0.47593(17) 0.0760(9) Uiso 1.000000 G
H18b H 0.10607(13) 0.57418(15) 0.47403(12) 0.0760(9) Uiso 1.000000 G
O7 O 0.61382(15) 0.19883(18) 1.02876(15) 0.0319(5) Uani 1.000000 D
H7 H 0.655(2) 0.182(3) 1.0990(16) 0.0382(5) Uiso 1.000000 DR
O8 O 0.78606(13) 0.31672(15) 1.04935(14) 0.0211(4) Uani 1.000000 .
O9 O 0.60893(13) 0.31370(15) 0.87122(14) 0.0234(4) Uani 1.000000 .
O10 O 0.74942(13) 0.48322(14) 0.91155(13) 0.0187(4) Uani 1.000000 .
O11 O 0.57136(14) 0.47436(16) 0.72818(15) 0.0247(4) Uani 1.000000 D
H11 H 0.526(2) 0.514(2) 0.750(2) 0.0296(5) Uiso 1.000000 DR
O12 O 0.92966(14) 0.47715(15) 1.09391(14) 0.0218(4) Uani 1.000000 D
H12 H 0.958(2) 0.5345(19) 1.071(2) 0.0261(5) Uiso 1.000000 DR
O13 O 0.90728(13) 0.33506(14) 0.93970(14) 0.0212(4) Uani 1.000000 .
O14 O 0.72866(13) 0.33291(15) 0.76164(14) 0.0227(4) Uani 1.000000 .
O15 O 0.91100(15) 0.24026(19) 0.77722(16) 0.0327(5) Uani 1.000000 D
H15 H 0.873(2) 0.228(3) 0.7053(16) 0.0392(5) Uiso 1.000000 DR
B1 B 0.6712(2) 0.2777(2) 0.9837(2) 0.0202(6) Uani 1.000000 .
B2 B 0.8426(2) 0.4066(2) 0.9979(2) 0.0176(5) Uani 1.000000 .
B3 B 0.8473(2) 0.3041(3) 0.8254(2) 0.0208(6) Uani 1.000000 .
B4 B 0.6637(2) 0.4050(2) 0.8189(2) 0.0193(6) 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
Mg1 O1 2.058(2) . ?
Mg1 O2 2.041(2) . ?
Mg1 O3 2.056(2) . ?
Mg1 O4 2.078(2) . ?
Mg1 O5 2.043(2) . ?
Mg1 O6 2.092(2) . ?
O1 H1a 0.834(17) . ?
O1 H1b 0.832(17) . ?
O2 H2a 0.852(17) . ?
O2 H2b 0.837(17) . ?
O3 H3a 0.817(16) . ?
O3 H3b 0.848(17) . ?
O4 H4a 0.851(16) . ?
O4 H4b 0.846(16) . ?
O5 H5a 0.872(17) . ?
O5 H5b 0.827(17) . ?
O6 H6a 0.822(17) . ?
O6 H6b 0.836(17) . ?
O16 H16a 0.8501 . ?
O16 H16b 0.8500 . ?
O17 H17a 0.8500 . ?
O17 H17b 0.8501 . ?
O18 H18a 0.8501 . ?
O18 H18b 0.8501 . ?
O7 H7 0.838(17) . ?
O7 B1 1.366(3) . ?
O8 B1 1.359(3) . ?
O8 B2 1.485(3) . ?
O9 B1 1.358(3) . ?
O9 B4 1.487(3) . ?
O10 B2 1.453(3) . ?
O10 B4 1.461(3) . ?
O11 H11 0.830(16) . ?
O11 B4 1.432(3) . ?
O12 H12 0.817(16) . ?
O12 B2 1.445(3) . ?
O13 B2 1.498(3) . ?
O13 B3 1.360(3) . ?
O14 B3 1.364(3) . ?
O14 B4 1.495(3) . ?
O15 H15 0.842(17) . ?
O15 B3 1.358(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
O2 Mg1 O1 89.20(9) . . ?
O3 Mg1 O1 93.09(9) . . ?
O3 Mg1 O2 90.19(9) . . ?
O4 Mg1 O1 173.45(9) . . ?
O4 Mg1 O2 93.16(8) . . ?
O4 Mg1 O3 93.01(8) . . ?
O5 Mg1 O1 90.28(9) . . ?
O5 Mg1 O2 176.42(9) . . ?
O5 Mg1 O3 86.30(9) . . ?
O5 Mg1 O4 87.74(8) . . ?
O6 Mg1 O1 85.46(9) . . ?
O6 Mg1 O2 88.43(10) . . ?
O6 Mg1 O3 178.02(8) . . ?
O6 Mg1 O4 88.49(8) . . ?
O6 Mg1 O5 95.06(9) . . ?
H1a O1 Mg1 117(2) . . ?
H1b O1 Mg1 117(2) . . ?
H1b O1 H1a 108(3) . . ?
H2a O2 Mg1 117(2) . . ?
H2b O2 Mg1 123(2) . . ?
H2b O2 H2a 112(3) . . ?
H3a O3 Mg1 129(2) . . ?
H3b O3 Mg1 123(2) . . ?
H3b O3 H3a 101(3) . . ?
H4a O4 Mg1 115.4(18) . . ?
H4b O4 Mg1 109.9(19) . . ?
H4b O4 H4a 107(3) . . ?
H5a O5 Mg1 122(2) . . ?
H5b O5 Mg1 126(2) . . ?
H5b O5 H5a 106(3) . . ?
H6a O6 Mg1 132(2) . . ?
H6b O6 Mg1 124(2) . . ?
H6b O6 H6a 99(3) . . ?
H16b O16 H16a 109.5 . . ?
H17b O17 H17a 109.5 . . ?
H18b O18 H18a 109.5 . . ?
B1 O7 H7 113.3(19) . . ?
B2 O8 B1 118.66(18) . . ?
B4 O9 B1 119.72(18) . . ?
B4 O10 B2 110.53(17) . . ?
B4 O11 H11 114.2(19) . . ?
B2 O12 H12 111.1(19) . . ?
B3 O13 B2 119.38(18) . . ?
B4 O14 B3 118.44(19) . . ?
B3 O15 H15 114.0(19) . . ?
O8 B1 O7 120.8(2) . . ?
O9 B1 O7 117.1(2) . . ?
O9 B1 O8 122.2(2) . . ?
O10 B2 O8 109.51(18) . . ?
O12 B2 O8 106.24(19) . . ?
O12 B2 O10 113.88(19) . . ?
O13 B2 O8 109.04(18) . . ?
O13 B2 O10 108.90(18) . . ?
O13 B2 O12 109.17(18) . . ?
O14 B3 O13 122.4(2) . . ?
O15 B3 O13 116.7(2) . . ?
O15 B3 O14 120.9(2) . . ?
O10 B4 O9 108.71(19) . . ?
O11 B4 O9 110.35(18) . . ?
O11 B4 O10 113.8(2) . . ?
O14 B4 O9 108.05(19) . . ?
O14 B4 O10 109.80(18) . . ?
O14 B4 O11 105.95(19) . . ?

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
O1 H1a O12 0.834(17) 1.878(18) 2.702(3) 170(3) 4_575
O1 H1b O18 0.832(17) 1.919(17) 2.751(2) 177(3) 4_676
O2 H2a O15 0.852(17) 1.846(18) 2.694(3) 172(3) 2_756
O2 H2b O17 0.837(17) 2.03(2) 2.789(3) 150(3) 3_666
O3 H3b O10 0.848(17) 1.894(17) 2.741(2) 176(3) .
O4 H4a O7 0.851(16) 1.911(17) 2.738(2) 163(3) 2_656
O4 H4b O11 0.846(16) 1.807(17) 2.647(3) 171(3) .
O5 H5a O9 0.872(17) 1.826(17) 2.695(3) 175(3) 2_656
O6 H6b O10 0.836(17) 1.921(18) 2.756(3) 176(3) 4_575
O18 H18a O13 0.8501 2.046(3) 2.849(3) 157.31(10) 2_656
O7 H7 O14 0.838(17) 1.877(18) 2.704(3) 169(3) 4_566
O11 H11 O16 0.830(16) 2.059(17) 2.883(3) 172(3) .
O15 H15 O8 0.842(17) 1.868(17) 2.707(2) 174(3) 4_565

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O1 H1a 1 0.8400 0.0200 0.0059
O1 H1b 1 0.8400 0.0200 0.0081
O2 H2a 1 0.8400 0.0200 -0.0125
O2 H2b 1 0.8400 0.0200 0.0027
O3 H3a 1 0.8400 0.0200 0.0233
O3 H3b 1 0.8400 0.0200 -0.0080
O4 H4a 1 0.8400 0.0200 -0.0109
O4 H4b 1 0.8400 0.0200 -0.0064
O5 H5a 1 0.8400 0.0200 -0.0317
O5 H5b 1 0.8400 0.0200 0.0129
O6 H6a 1 0.8400 0.0200 0.0178
O6 H6b 1 0.8400 0.0200 0.0039
O7 H7 1 0.8400 0.0200 0.0024
O11 H11 1 0.8400 0.0200 0.0103
O12 H12 1 0.8400 0.0200 0.0229
O15 H15 1 0.8400 0.0200 -0.0018

