# 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_mo_2020121101_0m
_database_code_depnum_ccdc_archive 'CCDC 2132069'
loop_
_audit_author_name
_audit_author_address
'Yu Sujuan'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-01-03 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H10 B6 N O15 P'
_chemical_formula_sum            'H10 B6 N O15 P'
_chemical_formula_weight         359.92

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.012(6)
_cell_length_b                   9.267(6)
_cell_length_c                   10.018(7)
_cell_angle_alpha                71.03(2)
_cell_angle_beta                 73.98(2)
_cell_angle_gamma                67.40(2)
_cell_volume                     639.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2883
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.05

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             364
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.087
_exptl_absorpt_correction_T_max  0.102
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11065
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2250
_reflns_number_gt                1728
_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)+(0.0494P)²+0.7888P] 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     SHELXL
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2250
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1412(5) 0.6282(4) 0.8567(3) 0.0400(9) Uani 1 1 d . . .
O1 O 0.1731(5) 0.4541(4) 0.1446(3) 0.0634(10) Uani 1 1 d . . .
B1 B 0.2728(5) 0.9266(5) 0.2373(4) 0.0219(9) Uani 1 1 d . . .
B2 B -0.2203(5) 1.0025(5) 0.3752(4) 0.0210(8) Uani 1 1 d . . .
B3 B -0.0966(5) 0.8342(5) 0.2080(4) 0.0222(9) Uani 1 1 d . . .
B4 B 0.4297(5) 0.7748(5) 0.0584(4) 0.0248(9) Uani 1 1 d . . .
B5 B -0.0576(5) 0.7181(4) 0.4581(4) 0.0163(8) Uani 1 1 d . . .
B6 B 0.4888(5) 0.6523(4) 0.3038(4) 0.0191(8) Uani 1 1 d . . .
P1 P 0.26049(11) 0.47996(10) 0.50769(9) 0.0162(2) Uani 1 1 d . . .
O2 O 0.3681(3) 0.8052(2) 0.3358(2) 0.0193(5) Uani 1 1 d . . .
O3 O -0.0044(3) 0.7134(2) 0.3078(2) 0.0194(5) Uani 1 1 d . . .
O4 O -0.1379(3) 0.8796(2) 0.4787(2) 0.0191(5) Uani 1 1 d . . .
O5 O 0.1024(3) 0.6331(2) 0.5337(2) 0.0174(5) Uani 1 1 d . . .
O6 O -0.2133(3) 0.9781(3) 0.2434(2) 0.0291(6) Uani 1 1 d . . .
O7 O 0.2972(3) 0.9111(3) 0.0989(2) 0.0290(6) Uani 1 1 d . . .
O8 O 0.5281(3) 0.6555(3) 0.1549(2) 0.0202(5) Uani 1 1 d . . .
O9 O 0.4116(3) 0.5179(2) 0.3851(2) 0.0184(5) Uani 1 1 d . . .
O10 O 0.1957(3) 0.3688(2) 0.4651(2) 0.0189(5) Uani 1 1 d . . .
O11 O 0.3315(3) 0.3944(3) 0.6501(2) 0.0207(5) Uani 1 1 d . . .
O12 O 0.1504(4) 1.0662(3) 0.2650(3) 0.0323(6) Uani 1 1 d . . .
O13 O -0.0731(4) 0.8186(3) 0.0737(2) 0.0338(7) Uani 1 1 d . . .
O14 O 0.4614(4) 0.7630(3) -0.0785(3) 0.0400(7) Uani 1 1 d . . .
O15 O -0.3109(4) 1.1548(3) 0.3902(3) 0.0345(7) Uani 1 1 d . . .
H1 H 0.3963 0.8536 -0.1370 0.041 Uiso 1 1 d R . .
H2 H -0.1420 0.9010 0.0046 0.041 Uiso 1 1 d R . .
H3 H 0.1018 0.6736 0.9230 0.041 Uiso 1 1 d R . .
H4 H 0.2453 0.5471 0.8665 0.041 Uiso 1 1 d R . .
H5 H -0.3373 1.1740 0.4836 0.041 Uiso 1 1 d R . .
H6 H 0.0643 0.6121 0.8118 0.041 Uiso 1 1 d R . .
H7 H 0.1433 1.0846 0.3581 0.041 Uiso 1 1 d R . .
H8 H 0.1779 0.6771 0.7902 0.041 Uiso 1 1 d R . .
H9 H 0.2737 0.3853 0.1600 0.041 Uiso 1 1 d R . .
H10 H 0.1398 0.4831 0.2116 0.041 Uiso 1 1 d R . .


_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
N1 H3 0.8256 . ?
N1 H4 0.8861 . ?
N1 H6 0.9337 . ?
N1 H8 0.7307 . ?
O1 H9 0.8307 . ?
O1 H10 0.7466 . ?
B1 O12 1.349(5) . ?
B1 O2 1.363(4) . ?
B1 O7 1.392(5) . ?
B2 O15 1.353(4) . ?
B2 O4 1.356(4) . ?
B2 O6 1.393(5) . ?
B3 O3 1.357(4) . ?
B3 O13 1.353(5) . ?
B3 O6 1.395(4) . ?
B4 O8 1.355(4) . ?
B4 O14 1.357(5) . ?
B4 O7 1.397(5) . ?
B5 O4 1.443(4) . ?
B5 O3 1.458(4) . ?
B5 O5 1.486(4) . ?
B5 O10 1.509(4) 2_566 ?
B6 O8 1.430(4) . ?
B6 O2 1.455(4) . ?
B6 O11 1.494(4) 2_666 ?
B6 O9 1.501(4) . ?
P1 O9 1.524(2) . ?
P1 O10 1.527(2) . ?
P1 O11 1.534(2) . ?
P1 O5 1.537(2) . ?
O10 B5 1.509(4) 2_566 ?
O11 B6 1.494(4) 2_666 ?
O12 H7 0.9840 . ?
O13 H2 0.9543 . ?
O14 H1 0.9128 . ?
O15 H5 0.9603 . ?

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
H3 N1 H4 113.6 . . ?
H3 N1 H6 122.7 . . ?
H4 N1 H6 113.6 . . ?
H3 N1 H8 112.8 . . ?
H4 N1 H8 96.1 . . ?
H6 N1 H8 92.5 . . ?
H9 O1 H10 101.3 . . ?
O12 B1 O2 123.7(3) . . ?
O12 B1 O7 115.8(3) . . ?
O2 B1 O7 120.5(3) . . ?
O15 B2 O4 123.6(3) . . ?
O15 B2 O6 115.6(3) . . ?
O4 B2 O6 120.8(3) . . ?
O3 B3 O13 121.0(3) . . ?
O3 B3 O6 119.4(3) . . ?
O13 B3 O6 119.6(3) . . ?
O8 B4 O14 120.0(3) . . ?
O8 B4 O7 120.2(3) . . ?
O14 B4 O7 119.9(3) . . ?
O4 B5 O3 113.5(3) . . ?
O4 B5 O5 108.0(3) . . ?
O3 B5 O5 111.0(3) . . ?
O4 B5 O10 107.4(3) . 2_566 ?
O3 B5 O10 110.6(3) . 2_566 ?
O5 B5 O10 106.0(3) . 2_566 ?
O8 B6 O2 113.8(3) . . ?
O8 B6 O11 106.9(3) . 2_666 ?
O2 B6 O11 109.9(3) . 2_666 ?
O8 B6 O9 108.1(3) . . ?
O2 B6 O9 111.7(3) . . ?
O11 B6 O9 106.0(2) 2_666 . ?
O9 P1 O10 105.45(13) . . ?
O9 P1 O11 111.87(14) . . ?
O10 P1 O11 109.80(13) . . ?
O9 P1 O5 112.21(13) . . ?
O10 P1 O5 111.75(14) . . ?
O11 P1 O5 105.86(13) . . ?
B1 O2 B6 121.6(3) . . ?
B3 O3 B5 120.1(3) . . ?
B2 O4 B5 119.8(3) . . ?
B5 O5 P1 126.3(2) . . ?
B2 O6 B3 119.7(3) . . ?
B1 O7 B4 119.5(3) . . ?
B4 O8 B6 122.7(3) . . ?
B6 O9 P1 141.0(2) . . ?
B5 O10 P1 132.2(2) 2_566 . ?
B6 O11 P1 134.5(2) 2_666 . ?
B1 O12 H7 116.6 . . ?
B3 O13 H2 121.3 . . ?
B4 O14 H1 113.1 . . ?
B2 O15 H5 118.6 . . ?

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
O12 B1 O2 B6 175.5(3) . . . . ?
O7 B1 O2 B6 -4.0(5) . . . . ?
O8 B6 O2 B1 13.1(4) . . . . ?
O11 B6 O2 B1 133.0(3) 2_666 . . . ?
O9 B6 O2 B1 -109.7(3) . . . . ?
O13 B3 O3 B5 -167.6(3) . . . . ?
O6 B3 O3 B5 14.3(5) . . . . ?
O4 B5 O3 B3 -29.1(4) . . . . ?
O5 B5 O3 B3 -151.0(3) . . . . ?
O10 B5 O3 B3 91.6(4) 2_566 . . . ?
O15 B2 O4 B5 174.8(3) . . . . ?
O6 B2 O4 B5 -6.2(5) . . . . ?
O3 B5 O4 B2 24.9(4) . . . . ?
O5 B5 O4 B2 148.4(3) . . . . ?
O10 B5 O4 B2 -97.7(3) 2_566 . . . ?
O4 B5 O5 P1 -161.33(19) . . . . ?
O3 B5 O5 P1 -36.4(4) . . . . ?
O10 B5 O5 P1 83.9(3) 2_566 . . . ?
O9 P1 O5 B5 85.4(3) . . . . ?
O10 P1 O5 B5 -32.8(3) . . . . ?
O11 P1 O5 B5 -152.3(2) . . . . ?
O15 B2 O6 B3 168.6(3) . . . . ?
O4 B2 O6 B3 -10.5(5) . . . . ?
O3 B3 O6 B2 6.3(5) . . . . ?
O13 B3 O6 B2 -171.9(3) . . . . ?
O12 B1 O7 B4 176.0(3) . . . . ?
O2 B1 O7 B4 -4.5(5) . . . . ?
O8 B4 O7 B1 2.8(5) . . . . ?
O14 B4 O7 B1 -176.3(3) . . . . ?
O14 B4 O8 B6 -173.3(3) . . . . ?
O7 B4 O8 B6 7.6(5) . . . . ?
O2 B6 O8 B4 -15.0(4) . . . . ?
O11 B6 O8 B4 -136.5(3) 2_666 . . . ?
O9 B6 O8 B4 109.7(3) . . . . ?
O8 B6 O9 P1 -137.9(3) . . . . ?
O2 B6 O9 P1 -11.9(5) . . . . ?
O11 B6 O9 P1 107.8(3) 2_666 . . . ?
O10 P1 O9 B6 144.6(3) . . . . ?
O11 P1 O9 B6 -96.1(3) . . . . ?
O5 P1 O9 B6 22.7(4) . . . . ?
O9 P1 O10 B5 176.4(3) . . . 2_566 ?
O11 P1 O10 B5 55.7(3) . . . 2_566 ?
O5 P1 O10 B5 -61.4(3) . . . 2_566 ?
O9 P1 O11 B6 3.5(3) . . . 2_666 ?
O10 P1 O11 B6 120.2(3) . . . 2_666 ?
O5 P1 O11 B6 -119.0(3) . . . 2_666 ?

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 H10 O10 0.75 2.51 3.087(4) 135.8 .
O1 H10 O3 0.75 2.38 3.019(4) 145.1 .
O1 H9 O14 0.83 2.14 2.886(4) 148.9 2_665
N1 H8 O15 0.73 2.28 3.003(4) 169.3 2_576
O12 H7 O4 0.98 1.76 2.741(4) 177.7 2_576
O15 H5 O2 0.96 1.82 2.778(4) 174.7 2_576
N1 H4 O8 0.89 2.07 2.936(4) 164.6 2_666
N1 H3 O13 0.83 2.18 2.982(4) 163.9 1_556
O13 H2 O12 0.95 2.63 3.367(4) 133.8 2_575
O13 H2 O7 0.95 1.88 2.816(3) 167.0 2_575
O14 H1 O6 0.91 1.93 2.829(4) 166.4 2_575
O14 H1 O6 0.91 1.93 2.829(4) 166.4 2_575
O13 H2 O7 0.95 1.88 2.816(3) 167.0 2_575
O13 H2 O12 0.95 2.63 3.367(4) 133.8 2_575
N1 H3 O13 0.83 2.18 2.982(4) 163.9 1_556
N1 H4 O8 0.89 2.07 2.936(4) 164.6 2_666
O15 H5 O2 0.96 1.82 2.778(4) 174.7 2_576
N1 H6 O1 0.93 2.11 2.902(6) 142.0 2_566
O12 H7 O4 0.98 1.76 2.741(4) 177.7 2_576
N1 H8 O15 0.73 2.28 3.003(4) 169.3 2_576
O1 H9 O14 0.83 2.14 2.886(4) 148.9 2_665
O1 H10 O3 0.75 2.38 3.019(4) 145.1 .
O1 H10 O10 0.75 2.51 3.087(4) 135.8 .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.078
