# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_GP1053C_OSC2
_database_code_depnum_ccdc_archive 'CCDC 2362801'
loop_
_audit_author_name
_audit_author_address
'Gopabandhu Panigrahi'
;University of South carolina
United States of America
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B12 Na2 Se18 Si6'
_chemical_formula_weight         1765.38

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_H-M_alt        'I m -3'
_space_group_name_Hall           '-I 2 2 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, 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+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, 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+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-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+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -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+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -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+1/2, -x+1/2'

_cell_length_a                   11.91110(10)
_cell_length_b                   11.91110(10)
_cell_length_c                   11.91110(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1689.88(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    5582
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      31.46

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.470
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    19.664
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3527
_exptl_absorpt_correction_T_max  0.4942
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6350
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.418
_diffrn_reflns_theta_max         31.460
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             531
_reflns_number_gt                477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+6.4877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         531
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0461
_refine_ls_wR_factor_gt          0.0449
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Se1 Se 0.34293(3) 0.500000 0.23455(3) 0.02408(10) Uani 1 2 d S T P . .
Se2 Se 0.500000 0.35531(4) 0.000000 0.02797(13) Uani 1 4 d S T P . .
Si1 Si 0.500000 0.500000 0.12505(10) 0.0210(2) Uani 1 4 d S T P . .
Na1 Na 0.250000 0.250000 0.250000 0.0576(18) Uani 0.5 6 d S T P . .
B1 B 0.4253(3) 0.500000 0.3790(3) 0.0197(6) 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
Se1 B1 1.981(3) . ?
Se1 Si1 2.2806(8) . ?
Se1 Na1 3.18218(11) . ?
Se1 Na1 3.18218(12) 15 ?
Se2 Si1 2.2778(9) . ?
Se2 Si1 2.2779(9) 25_665 ?
B1 B1 1.780(7) 2_665 ?
B1 B1 1.781(4) 34_565 ?
B1 B1 1.781(4) 9 ?
B1 B1 1.781(4) 6_566 ?
B1 B1 1.781(4) 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
B1 Se1 Si1 95.20(10) . . ?
B1 Se1 Na1 97.01(3) . . ?
Si1 Se1 Na1 108.568(7) . . ?
B1 Se1 Na1 97.01(3) . 15 ?
Si1 Se1 Na1 108.568(7) . 15 ?
Na1 Se1 Na1 138.705(11) . 15 ?
Si1 Se2 Si1 81.67(5) . 25_665 ?
Se2 Si1 Se2 98.33(5) 25_665 . ?
Se2 Si1 Se1 111.960(7) 25_665 . ?
Se2 Si1 Se1 111.959(7) . . ?
Se2 Si1 Se1 111.959(7) 25_665 2_665 ?
Se2 Si1 Se1 111.958(7) . 2_665 ?
Se1 Si1 Se1 110.24(5) . 2_665 ?
Se1 Na1 Se1 180.000(10) 45 9 ?
Se1 Na1 Se1 75.450(9) 45 37 ?
Se1 Na1 Se1 104.550(9) 9 37 ?
Se1 Na1 Se1 104.550(9) 45 5 ?
Se1 Na1 Se1 75.450(9) 9 5 ?
Se1 Na1 Se1 104.550(9) 37 5 ?
Se1 Na1 Se1 75.450(9) 45 41 ?
Se1 Na1 Se1 104.550(9) 9 41 ?
Se1 Na1 Se1 75.450(9) 37 41 ?
Se1 Na1 Se1 180.0 5 41 ?
Se1 Na1 Se1 104.551(9) 45 . ?
Se1 Na1 Se1 75.449(9) 9 . ?
Se1 Na1 Se1 180.0 37 . ?
Se1 Na1 Se1 75.449(9) 5 . ?
Se1 Na1 Se1 104.551(9) 41 . ?
B1 B1 B1 60.01(14) 2_665 34_565 ?
B1 B1 B1 60.01(14) 2_665 9 ?
B1 B1 B1 108.00(7) 34_565 9 ?
B1 B1 B1 108.01(15) 2_665 6_566 ?
B1 B1 B1 60.0 34_565 6_566 ?
B1 B1 B1 107.98(18) 9 6_566 ?
B1 B1 B1 108.01(14) 2_665 5 ?
B1 B1 B1 107.98(18) 34_565 5 ?
B1 B1 B1 60.0 9 5 ?
B1 B1 B1 60.0(3) 6_566 5 ?
B1 B1 Se1 119.68(10) 2_665 . ?
B1 B1 Se1 121.07(10) 34_565 . ?
B1 B1 Se1 121.07(10) 9 . ?
B1 B1 Se1 123.36(14) 6_566 . ?
B1 B1 Se1 123.36(14) 5 . ?


_refine_diff_density_max         1.525
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.096



