# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_112
_database_code_depnum_ccdc_archive 'CCDC 2045768'
loop_
_audit_author_name
_audit_author_address
'Zhen Chen'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_audit_creation_date             2020-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B5 O9 Sb'
_chemical_formula_sum            'B5 O9 Sb'
_chemical_formula_weight         319.80
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.3535(4)
_cell_length_b                   26.180(2)
_cell_length_c                   6.3268(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.591(4)
_cell_angle_gamma                90
_cell_volume                     694.55(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3909
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.113
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    4.000
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8877
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.113
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1390
_reflns_number_total             1597
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+0.3885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0488
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Sb1 Sb 1.08040(5) 0.44406(2) 0.89368(4) 0.00821(9) Uani 1 1 d . . . . .
B1 B 0.4460(9) 0.44360(14) 0.5315(6) 0.0081(7) Uani 1 1 d . . . . .
B2 B 0.8605(9) 0.44236(14) 0.3146(6) 0.0088(7) Uani 1 1 d . . . . .
B3 B 0.7912(10) 0.34703(15) 0.2579(7) 0.0128(8) Uani 1 1 d . . . . .
B4 B 0.5393(11) 0.29140(16) 0.4577(7) 0.0165(9) Uani 1 1 d . . . . .
B5 B 0.2898(11) 0.24294(16) 0.6998(7) 0.0157(9) Uani 1 1 d . . . . .
O1 O 0.6291(6) 0.43667(9) 0.7400(4) 0.0120(5) Uani 1 1 d . . . . .
O2 O 0.1210(5) 0.44519(9) 0.5178(4) 0.0094(5) Uani 1 1 d . . . . .
O3 O 0.5523(5) 0.45077(9) 0.3524(4) 0.0097(5) Uani 1 1 d . . . . .
O4 O 0.9058(6) 0.47911(8) 0.1452(4) 0.0077(5) Uani 1 1 d . . . . .
O5 O 0.8778(6) 0.39314(9) 0.2053(4) 0.0110(5) Uani 1 1 d . . . . .
O7 O 0.3654(7) 0.28590(9) 0.6031(5) 0.0199(6) Uani 1 1 d . . . . .
O8 O 0.3729(7) 0.19511(9) 0.6492(4) 0.0182(6) Uani 1 1 d . . . . .
O6 O 0.6254(7) 0.33956(9) 0.4116(4) 0.0183(6) Uani 1 1 d . . . . .
O9 O 0.1235(7) 0.24989(9) 0.8514(5) 0.0224(7) 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
Sb1 O1 1.954(2) . ?
Sb1 O2 2.432(2) 1_655 ?
Sb1 O4 2.029(2) 3_766 ?
Sb1 O4 2.145(2) 1_556 ?
B1 O1 1.357(4) . ?
B1 O2 1.395(4) . ?
B1 O3 1.347(5) . ?
B2 O2 1.470(4) 1_655 ?
B2 O3 1.442(5) . ?
B2 O4 1.492(4) . ?
B2 O5 1.474(4) . ?
B3 O5 1.333(5) . ?
B3 O8 1.396(5) 4_665 ?
B3 O6 1.372(5) . ?
B4 O7 1.347(5) . ?
B4 O6 1.369(5) . ?
B4 O9 1.374(5) 4_665 ?
B5 O7 1.362(5) . ?
B5 O8 1.365(5) . ?
B5 O9 1.360(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 Sb1 O2 80.91(9) . 1_655 ?
O1 Sb1 O4 95.53(9) . 3_766 ?
O1 Sb1 O4 84.38(10) . 1_556 ?
O4 Sb1 O2 148.60(8) 1_556 1_655 ?
O4 Sb1 O2 81.79(8) 3_766 1_655 ?
O4 Sb1 O4 72.17(10) 3_766 1_556 ?
O1 B1 O2 112.7(3) . . ?
O3 B1 O1 126.3(3) . . ?
O3 B1 O2 121.0(3) . . ?
O2 B2 O4 112.1(3) 1_655 . ?
O2 B2 O5 109.3(3) 1_655 . ?
O3 B2 O2 112.4(3) . 1_655 ?
O3 B2 O4 109.2(3) . . ?
O3 B2 O5 112.2(3) . . ?
O5 B2 O4 101.2(3) . . ?
O5 B3 O8 117.8(4) . 4_665 ?
O5 B3 O6 122.9(3) . . ?
O6 B3 O8 119.3(3) . 4_665 ?
O7 B4 O6 118.7(4) . . ?
O7 B4 O9 121.6(4) . 4_665 ?
O6 B4 O9 119.7(4) . 4_665 ?
O7 B5 O8 122.8(4) . . ?
O9 B5 O7 116.4(3) . . ?
O9 B5 O8 120.8(4) . . ?
B1 O1 Sb1 136.0(2) . . ?
B1 O2 Sb1 106.1(2) . 1_455 ?
B1 O2 B2 125.7(3) . 1_455 ?
B2 O2 Sb1 127.8(2) 1_455 1_455 ?
B1 O3 B2 131.6(3) . . ?
Sb1 O4 Sb1 107.83(10) 3_766 1_554 ?
B2 O4 Sb1 113.5(2) . 1_554 ?
B2 O4 Sb1 137.7(2) . 3_766 ?
B3 O5 B2 128.4(3) . . ?
B4 O7 B5 130.0(3) . . ?
B5 O8 B3 119.4(3) . 4_566 ?
B4 O6 B3 120.6(3) . . ?
B5 O9 B4 120.2(3) . 4_566 ?

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
O1 B1 O2 Sb1 6.4(3) . . . 1_455 ?
O1 B1 O2 B2 -167.6(3) . . . 1_455 ?
O1 B1 O3 B2 15.6(6) . . . . ?
O2 B1 O1 Sb1 -164.9(2) . . . . ?
O2 B1 O3 B2 -167.6(3) . . . . ?
O2 B2 O3 B1 -25.8(5) 1_655 . . . ?
O2 B2 O4 Sb1 -65.0(4) 1_655 . . 3_766 ?
O2 B2 O4 Sb1 102.0(3) 1_655 . . 1_554 ?
O2 B2 O5 B3 76.4(4) 1_655 . . . ?
O3 B1 O1 Sb1 12.2(6) . . . . ?
O3 B1 O2 Sb1 -170.8(3) . . . 1_455 ?
O3 B1 O2 B2 15.2(5) . . . 1_455 ?
O3 B2 O4 Sb1 -132.8(2) . . . 1_554 ?
O3 B2 O4 Sb1 60.2(4) . . . 3_766 ?
O3 B2 O5 B3 -48.9(5) . . . . ?
O4 B2 O3 B1 -150.8(3) . . . . ?
O4 B2 O5 B3 -165.2(3) . . . . ?
O5 B2 O3 B1 97.8(4) . . . . ?
O5 B2 O4 Sb1 -14.3(3) . . . 1_554 ?
O5 B2 O4 Sb1 178.7(2) . . . 3_766 ?
O5 B3 O6 B4 179.3(3) . . . . ?
O7 B4 O6 B3 -177.3(4) . . . . ?
O7 B5 O8 B3 179.0(4) . . . 4_566 ?
O7 B5 O9 B4 -179.6(3) . . . 4_566 ?
O8 B3 O5 B2 -170.9(3) 4_665 . . . ?
O8 B3 O6 B4 -0.3(5) 4_665 . . . ?
O8 B5 O7 B4 -3.9(7) . . . . ?
O8 B5 O9 B4 0.6(6) . . . 4_566 ?
O6 B3 O5 B2 9.5(6) . . . . ?
O6 B4 O7 B5 -169.4(4) . . . . ?
O9 B4 O7 B5 12.4(7) 4_665 . . . ?
O9 B4 O6 B3 0.9(6) 4_665 . . . ?
O9 B5 O7 B4 176.3(4) . . . . ?
O9 B5 O8 B3 -1.2(6) . . . 4_566 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
