# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Morito, Haruhiko'

_publ_contact_author_name        'Morito, Haruhiko'
_publ_contact_author_email       morito@tagen.tohoku.ac.jp

_publ_section_title              
;
Synthesis and crystal structure of sodium borosilicide, Na8B74.5Si17.5
;

# Attachment '- NaBSi_Fc2Fo2.cif'

# Attachment '- NaBSi_data.cif'

#==============================================================================
data_NaBSi
_database_code_depnum_ccdc_archive 'CCDC 783513'
#TrackingRef '- NaBSi_data.cif'

#==============================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
8 sodium 74.5 boron 17.5 silicon
;
_chemical_name_common            
;
sodium borosilicide
;

_chemical_melting_point          ?
_chemical_formula_moiety         'Na8 B74.50 Si17.50'
_chemical_formula_sum            'B74.50 Na8 Si17.50'
_chemical_formula_weight         1480.84

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#========================================================================
# CRYSTAL DATA
#========================================================================

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_Int_Tables_number      194

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

_cell_length_a                   10.2392(3)
_cell_length_b                   10.2392(3)
_cell_length_c                   10.9215(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     991.62(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6451
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      27.53

_exptl_crystal_description       columnar
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.046
#_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             706
_exptl_absorpt_coefficient_mu    0.690
#_exptl_absorpt_correction_type ?
#_exptl_absorpt_correction_T_min ?
#_exptl_absorpt_correction_T_max ?
#_exptl_absorpt_process_details ?

#========================================================================
# EXPERIMENTAL DATA
#========================================================================

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       \w

_diffrn_detector_area_resol_mean 10.00
#_diffrn_standards_number ?
#_diffrn_standards_interval_count ?
#_diffrn_standards_interval_time ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9321
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         27.46
_reflns_number_total             467
_reflns_number_gt                414
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.996

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SIR2004 (Burla et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2007)'
_computing_molecular_graphics    'VESTA (Monma & Izumi, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2007)'

#========================================================================
# Refinement Data
#========================================================================

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0423P)^2^+2.3878P] where P=(Fo^2^+2Fc^2^)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         467
_refine_ls_number_parameters     52
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.093

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
Na1 Na 0.16653(12) 0.3331(2) 0.2500 0.0155(5) Uani 1 4 d S . .
Na2 Na 0.3333 0.6667 0.2500 0.0146(8) Uani 1 12 d S . .
B1 B 0.3763(3) 0.0340(3) 0.0762(2) 0.0106(5) Uani 1 1 d . . .
B2 B 0.1575(3) 0.4893(3) 0.0504(2) 0.0105(5) Uani 1 1 d . . .
B3 B 0.5187(2) 0.0373(4) 0.6654(3) 0.0068(7) Uani 1 2 d S . .
B4 B 0.5748(2) 0.1497(5) 0.0942(3) 0.0126(8) Uani 1 2 d S . .
B5 B 0.3333 0.6667 0.650(2) 0.016(2) Uani 0.629(12) 6 d SP . .
Si1 Si 0.3333 0.6667 0.6844(6) 0.016(2) Uani 0.371(12) 6 d SP . .
Si2 Si 0.13002(5) 0.26004(10) 0.64212(8) 0.0094(3) Uani 1 2 d S . .
Si3 Si 0.0000 0.0000 0.10525(15) 0.0108(4) Uani 1 6 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.0146(8) 0.0180(11) 0.0151(9) 0.000 0.000 0.0090(5)
Na2 0.0137(11) 0.0137(11) 0.0165(17) 0.000 0.000 0.0069(5)
B1 0.0109(12) 0.0100(13) 0.0117(11) -0.0011(10) 0.0014(9) 0.0058(10)
B2 0.0095(12) 0.0084(12) 0.0135(12) -0.0003(10) 0.0008(10) 0.0043(10)
B3 0.0041(11) 0.0057(16) 0.0110(15) -0.0026(13) -0.0013(6) 0.0029(8)
B4 0.0109(13) 0.0164(19) 0.0123(18) -0.0024(15) -0.0012(8) 0.0082(10)
B5 0.0139(14) 0.0139(14) 0.019(5) 0.000 0.000 0.0070(7)
Si1 0.0139(14) 0.0139(14) 0.019(5) 0.000 0.000 0.0070(7)
Si2 0.0087(4) 0.0100(5) 0.0101(5) 0.0008(3) 0.00038(17) 0.0050(3)
Si3 0.0107(5) 0.0107(5) 0.0110(8) 0.000 0.000 0.0054(3)

_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.
;

#========================================================================
# Geometry
#========================================================================

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
Na1 B2 2.733(3) 12 ?
Na1 B2 2.733(3) 19 ?
Na1 B2 2.733(3) 14_556 ?
Na1 B2 2.733(3) . ?
Na1 B1 2.832(3) 11 ?
Na1 B1 2.832(3) 20 ?
Na1 B1 2.832(3) 3 ?
Na1 B1 2.832(3) 18_556 ?
Na1 Si2 2.9356(14) 6_554 ?
Na1 Si2 2.9356(14) 15_556 ?
Na1 Si2 2.9356(14) 5_554 ?
Na1 Si2 2.9356(14) 16_556 ?
Na1 B3 2.954(5) 16_556 ?
Na1 B3 2.954(5) 5_554 ?
Na1 B3 2.954(5) 6_564 ?
Na1 B3 2.954(5) 15_566 ?
Na2 B3 2.783(3) 13_666 ?
Na2 B3 2.783(3) 6_564 ?
Na2 B3 2.783(3) 2_664 ?
Na2 B3 2.783(3) 15_566 ?
Na2 B3 2.783(3) 5_554 ?
Na2 B3 2.783(3) 16_556 ?
Na2 B2 2.833(3) 20_565 ?
Na2 B2 2.833(3) 17_566 ?
Na2 B2 2.833(3) . ?
Na2 B2 2.833(3) 4_565 ?
Na2 B2 2.833(3) 11_565 ?
Na2 B2 2.833(3) 10_665 ?
B1 B1 1.771(5) 7 ?
B1 B4 1.779(3) . ?
B1 B2 1.800(4) 4 ?
B1 B2 1.840(4) 9 ?
B1 B3 1.850(3) 2_654 ?
B1 Si2 2.018(3) 6_554 ?
B1 Na1 2.832(3) 4 ?
B2 B2 1.784(5) 19 ?
B2 B1 1.800(4) 3 ?
B2 B4 1.827(4) 15_565 ?
B2 B2 1.833(5) 20_565 ?
B2 B1 1.840(4) 9 ?
B2 B3 1.885(4) 6_564 ?
B2 B5 2.836(17) 14_556 ?
B3 B4 1.831(5) 2_655 ?
B3 B3 1.849(7) 14_557 ?
B3 B1 1.850(3) 2_655 ?
B3 B1 1.850(3) 24_556 ?
B3 B2 1.885(4) 5_655 ?
B3 B2 1.885(4) 22_556 ?
B3 Na2 2.783(3) 13_666 ?
B3 Na1 2.955(2) 16_656 ?
B3 Na1 2.955(2) 15_556 ?
B4 B5 1.738(9) 2_664 ?
B4 B1 1.779(3) 19_655 ?
B4 B2 1.827(4) 9 ?
B4 B2 1.827(4) 16_655 ?
B4 B3 1.831(5) 2_654 ?
B4 Si1 1.904(5) 2_664 ?
B4 Si1 2.915(7) 13_666 ?
B4 B4 2.821(7) 3_655 ?
B4 B4 2.821(7) 4_665 ?
B5 B4 1.738(9) 6_565 ?
B5 B4 1.738(9) 2_665 ?
B5 B4 1.738(9) 5 ?
B5 Si1 1.81(2) 14_557 ?
B5 B5 2.19(4) 14_557 ?
B5 B2 2.836(17) 11_565 ?
B5 B2 2.836(17) 14_556 ?
B5 B2 2.836(17) 17_566 ?
B5 B2 2.836(17) 10_665 ?
B5 B2 2.836(17) 12 ?
B5 B2 2.836(17) 18_666 ?
Si1 Si1 1.432(14) 14_557 ?
Si1 B5 1.81(2) 14_557 ?
Si1 B4 1.904(5) 6_565 ?
Si1 B4 1.904(5) 2_665 ?
Si1 B4 1.904(5) 5 ?
Si1 B4 2.915(7) 13_666 ?
Si1 B4 2.915(7) 15_566 ?
Si1 B4 2.915(7) 16_556 ?
Si2 B1 2.018(3) 5 ?
Si2 B1 2.018(3) 22_556 ?
Si2 Si3 2.3408(10) 2 ?
Si2 Si2 2.3563(17) 14_557 ?
Si2 Na1 2.9356(14) 16_556 ?
Si2 Na1 2.9356(14) 15_556 ?
Si3 Si3 2.299(3) 13 ?
Si3 Si2 2.3408(10) 6_554 ?
Si3 Si2 2.3408(10) 2_554 ?
Si3 Si2 2.3408(10) 5_554 ?

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 B1 B4 107.46(18) 7 . ?
B1 B1 B2 62.04(16) 7 4 ?
B4 B1 B2 108.98(19) . 4 ?
B1 B1 B2 59.75(16) 7 9 ?
B4 B1 B2 60.60(17) . 9 ?
B2 B1 B2 111.15(18) 4 9 ?
B1 B1 B3 112.22(17) 7 2_654 ?
B4 B1 B3 60.55(17) . 2_654 ?
B2 B1 B3 62.16(17) 4 2_654 ?
B2 B1 B3 112.14(18) 9 2_654 ?
B1 B1 Si2 118.63(10) 7 6_554 ?
B4 B1 Si2 113.10(17) . 6_554 ?
B2 B1 Si2 134.19(17) 4 6_554 ?
B2 B1 Si2 104.74(15) 9 6_554 ?
B3 B1 Si2 127.27(17) 2_654 6_554 ?
B1 B1 B5 122.1(4) 7 2_664 ?
B4 B1 B5 26.97(15) . 2_664 ?
B2 B1 B5 135.03(15) 4 2_664 ?
B2 B1 B5 63.6(4) 9 2_664 ?
B3 B1 B5 78.2(2) 2_654 2_664 ?
Si2 B1 B5 86.23(16) 6_554 2_664 ?
Na1 B1 B5 122.9(4) 4 2_664 ?
B1 B1 Si1 128.4(2) 7 2_664 ?
B4 B1 Si1 29.35(12) . 2_664 ?
B2 B1 Si1 134.43(15) 4 2_664 ?
B2 B1 Si1 70.13(16) 9 2_664 ?
B3 B1 Si1 75.05(15) 2_654 2_664 ?
Si2 B1 Si1 83.97(9) 6_554 2_664 ?
Na1 B1 Si1 116.46(14) 4 2_664 ?
B5 B1 Si1 6.5(4) 2_664 2_664 ?
B1 B1 Si1 147.31(17) 7 13_666 ?
B4 B1 Si1 41.65(14) . 13_666 ?
B2 B1 Si1 128.65(15) 4 13_666 ?
B2 B1 Si1 89.62(14) 9 13_666 ?
B3 B1 Si1 66.54(14) 2_654 13_666 ?
Si2 B1 Si1 77.69(8) 6_554 13_666 ?
Na1 B1 Si1 96.98(10) 4 13_666 ?
B5 B1 Si1 26.0(4) 2_664 13_666 ?
Si1 B1 Si1 19.50(19) 2_664 13_666 ?
Na1 B1 Si1 119.95(10) 15 13_666 ?
B1 B1 B5 151.0(2) 7 13_666 ?
B4 B1 B5 44.6(2) . 13_666 ?
B2 B1 B5 126.92(17) 4 13_666 ?
B2 B1 B5 93.5(2) 9 13_666 ?
B3 B1 B5 65.11(15) 2_654 13_666 ?
Si2 B1 B5 76.58(10) 6_554 13_666 ?
Na1 B1 B5 93.1(2) 4 13_666 ?
B5 B1 B5 29.9(6) 2_664 13_666 ?
Si1 B1 B5 23.4(2) 2_664 13_666 ?
Na1 B1 B5 123.4(2) 15 13_666 ?
Si1 B1 B5 3.9(2) 13_666 13_666 ?
B2 B2 B1 132.19(12) 19 3 ?
B2 B2 B4 106.49(14) 19 15_565 ?
B1 B2 B4 104.2(2) 3 15_565 ?
B2 B2 B2 120.000(1) 19 20_565 ?
B1 B2 B2 106.94(12) 3 20_565 ?
B4 B2 B2 59.89(10) 15_565 20_565 ?
B2 B2 B1 111.90(12) 19 9 ?
B1 B2 B1 58.21(17) 3 9 ?
B4 B2 B1 58.05(15) 15_565 9 ?
B2 B2 B1 106.56(12) 20_565 9 ?
B2 B2 B3 137.12(13) 19 6_564 ?
B1 B2 B3 60.24(14) 3 6_564 ?
B4 B2 B3 108.07(18) 15_565 6_564 ?
B2 B2 B3 60.91(10) 20_565 6_564 ?
B1 B2 B3 107.61(19) 9 6_564 ?
B2 B2 B5 71.67(13) 19 14_556 ?
B1 B2 B5 137.2(3) 3 14_556 ?
B4 B2 B5 36.2(2) 15_565 14_556 ?
B2 B2 B5 71.15(13) 20_565 14_556 ?
B1 B2 B5 80.8(3) 9 14_556 ?
B3 B2 B5 131.83(17) 6_564 14_556 ?
Na1 B2 B5 142.48(17) . 14_556 ?
Na2 B2 B5 100.7(3) . 14_556 ?
B2 B2 Si1 73.49(6) 19 14_556 ?
B1 B2 Si1 133.01(16) 3 14_556 ?
B4 B2 Si1 33.51(14) 15_565 14_556 ?
B2 B2 Si1 73.02(6) 20_565 14_556 ?
B1 B2 Si1 76.40(14) 9 14_556 ?
B3 B2 Si1 133.11(14) 6_564 14_556 ?
Na1 B2 Si1 144.43(10) . 14_556 ?
Na2 B2 Si1 105.14(11) . 14_556 ?
B5 B2 Si1 4.4(3) 14_556 14_556 ?
B2 B2 Si1 78.27(4) 19 1_554 ?
B1 B2 Si1 122.62(14) 3 1_554 ?
B4 B2 Si1 28.52(12) 15_565 1_554 ?
B2 B2 Si1 77.94(4) 20_565 1_554 ?
B1 B2 Si1 65.58(12) 9 1_554 ?
B3 B2 Si1 134.94(13) 6_564 1_554 ?
Na1 B2 Si1 147.39(9) . 1_554 ?
Na2 B2 Si1 115.98(8) . 1_554 ?
B5 B2 Si1 15.3(3) 14_556 1_554 ?
Si1 B2 Si1 10.84(11) 14_556 1_554 ?
Na1 B2 Si1 107.45(6) 4_565 1_554 ?
B4 B3 B3 115.12(17) 2_655 14_557 ?
B4 B3 B1 57.81(13) 2_655 2_655 ?
B3 B3 B1 121.74(13) 14_557 2_655 ?
B4 B3 B1 57.81(13) 2_655 24_556 ?
B3 B3 B1 121.74(13) 14_557 24_556 ?
B1 B3 B1 102.3(2) 2_655 24_556 ?
B4 B3 B2 103.3(2) 2_655 5_655 ?
B3 B3 B2 131.77(13) 14_557 5_655 ?
B1 B3 B2 57.60(14) 2_655 5_655 ?
B1 B3 B2 102.8(2) 24_556 5_655 ?
B4 B3 B2 103.3(2) 2_655 22_556 ?
B3 B3 B2 131.77(13) 14_557 22_556 ?
B1 B3 B2 102.8(2) 2_655 22_556 ?
B1 B3 B2 57.60(14) 24_556 22_556 ?
B2 B3 B2 58.2(2) 5_655 22_556 ?
B4 B3 B5 22.1(4) 2_655 1_545 ?
B3 B3 B5 93.0(4) 14_557 1_545 ?
B1 B3 B5 68.4(3) 2_655 1_545 ?
B1 B3 B5 68.4(3) 24_556 1_545 ?
B2 B3 B5 122.0(4) 5_655 1_545 ?
B2 B3 B5 122.0(4) 22_556 1_545 ?
Na2 B3 B5 163.6(4) 13_666 1_545 ?
Na1 B3 B5 113.80(14) 16_656 1_545 ?
Na1 B3 B5 113.80(14) 15_556 1_545 ?
B4 B3 Si1 28.74(18) 2_655 1_545 ?
B3 B3 Si1 86.37(13) 14_557 1_545 ?
B1 B3 Si1 72.07(15) 2_655 1_545 ?
B1 B3 Si1 72.07(15) 24_556 1_545 ?
B2 B3 Si1 127.34(18) 5_655 1_545 ?
B2 B3 Si1 127.34(18) 22_556 1_545 ?
B5 B3 Si1 6.6(4) 1_545 1_545 ?
B4 B3 Si1 51.64(18) 2_655 14_547 ?
B3 B3 Si1 63.48(11) 14_557 14_547 ?
B1 B3 Si1 85.93(15) 2_655 14_547 ?
B1 B3 Si1 85.93(15) 24_556 14_547 ?
B2 B3 Si1 143.46(14) 5_655 14_547 ?
B2 B3 Si1 143.46(14) 22_556 14_547 ?
B5 B3 Si1 29.5(4) 1_545 14_547 ?
Si1 B3 Si1 22.9(2) 1_545 14_547 ?
B5 B4 B1 125.35(16) 2_664 . ?
B5 B4 B1 125.35(16) 2_664 19_655 ?
B1 B4 B1 108.1(3) . 19_655 ?
B5 B4 B2 105.4(6) 2_664 9 ?
B1 B4 B2 61.35(14) . 9 ?
B1 B4 B2 109.4(2) 19_655 9 ?
B5 B4 B2 105.4(6) 2_664 16_655 ?
B1 B4 B2 109.4(2) . 16_655 ?
B1 B4 B2 61.35(14) 19_655 16_655 ?
B2 B4 B2 60.2(2) 9 16_655 ?
B5 B4 B3 134.5(7) 2_664 2_654 ?
B1 B4 B3 61.64(15) . 2_654 ?
B1 B4 B3 61.64(15) 19_655 2_654 ?
B2 B4 B3 113.7(2) 9 2_654 ?
B2 B4 B3 113.7(2) 16_655 2_654 ?
B5 B4 Si1 10.8(7) 2_664 2_664 ?
B1 B4 Si1 123.38(15) . 2_664 ?
B1 B4 Si1 123.38(15) 19_655 2_664 ?
B2 B4 Si1 114.5(3) 9 2_664 ?
B2 B4 Si1 114.5(3) 16_655 2_664 ?
B3 B4 Si1 123.7(3) 2_654 2_664 ?
B5 B4 Si1 35.6(7) 2_664 13_666 ?
B1 B4 Si1 114.42(16) . 13_666 ?
B1 B4 Si1 114.42(16) 19_655 13_666 ?
B2 B4 Si1 134.06(18) 9 13_666 ?
B2 B4 Si1 134.06(18) 16_655 13_666 ?
B3 B4 Si1 98.9(2) 2_654 13_666 ?
Si1 B4 Si1 24.9(3) 2_664 13_666 ?
B5 B4 B5 39.4(9) 2_664 13_666 ?
B1 B4 B5 112.66(18) . 13_666 ?
B1 B4 B5 112.66(18) 19_655 13_666 ?
B2 B4 B5 136.7(2) 9 13_666 ?
B2 B4 B5 136.7(2) 16_655 13_666 ?
B3 B4 B5 95.1(3) 2_654 13_666 ?
Si1 B4 B5 28.6(3) 2_664 13_666 ?
Si1 B4 B5 3.8(2) 13_666 13_666 ?
B4 B5 B4 108.5(7) 6_565 2_665 ?
B4 B5 B4 108.5(7) 6_565 5 ?
B4 B5 B4 108.5(7) 2_665 5 ?
B4 B5 Si1 110.4(7) 6_565 14_557 ?
B4 B5 Si1 110.4(7) 2_665 14_557 ?
B4 B5 Si1 110.4(7) 5 14_557 ?
B4 B5 B5 110.4(7) 6_565 14_557 ?
B4 B5 B5 110.4(7) 2_665 14_557 ?
B4 B5 B5 110.4(7) 5 14_557 ?
Si1 B5 B5 0.000(2) 14_557 14_557 ?
B4 B5 B2 38.4(4) 6_565 11_565 ?
B4 B5 B2 74.1(6) 2_665 11_565 ?
B4 B5 B2 104.5(9) 5 11_565 ?
Si1 B5 B2 140.4(3) 14_557 11_565 ?
B5 B5 B2 140.4(3) 14_557 11_565 ?
B4 B5 B2 38.4(4) 6_565 14_556 ?
B4 B5 B2 104.5(9) 2_665 14_556 ?
B4 B5 B2 74.1(6) 5 14_556 ?
Si1 B5 B2 140.4(3) 14_557 14_556 ?
B5 B5 B2 140.4(3) 14_557 14_556 ?
B2 B5 B2 37.7(3) 11_565 14_556 ?
B4 B5 B2 74.1(6) 6_565 17_566 ?
B4 B5 B2 38.4(4) 2_665 17_566 ?
B4 B5 B2 104.5(9) 5 17_566 ?
Si1 B5 B2 140.4(3) 14_557 17_566 ?
B5 B5 B2 140.4(3) 14_557 17_566 ?
B2 B5 B2 36.7(3) 11_565 17_566 ?
B2 B5 B2 67.0(5) 14_556 17_566 ?
B4 B5 B2 104.5(9) 6_565 10_665 ?
B4 B5 B2 38.4(4) 2_665 10_665 ?
B4 B5 B2 74.1(6) 5 10_665 ?
Si1 B5 B2 140.4(3) 14_557 10_665 ?
B5 B5 B2 140.4(3) 14_557 10_665 ?
B2 B5 B2 67.0(5) 11_565 10_665 ?
B2 B5 B2 79.2(6) 14_556 10_665 ?
B2 B5 B2 37.7(3) 17_566 10_665 ?
B4 B5 B2 74.1(6) 6_565 12 ?
B4 B5 B2 104.5(9) 2_665 12 ?
B4 B5 B2 38.4(4) 5 12 ?
Si1 B5 B2 140.4(3) 14_557 12 ?
B5 B5 B2 140.4(3) 14_557 12 ?
B2 B5 B2 67.0(5) 11_565 12 ?
B2 B5 B2 36.7(3) 14_556 12 ?
B2 B5 B2 79.2(6) 17_566 12 ?
B2 B5 B2 67.0(5) 10_665 12 ?
B4 B5 B2 104.5(9) 6_565 18_666 ?
B4 B5 B2 74.1(6) 2_665 18_666 ?
B4 B5 B2 38.4(4) 5 18_666 ?
Si1 B5 B2 140.4(3) 14_557 18_666 ?
B5 B5 B2 140.4(3) 14_557 18_666 ?
B2 B5 B2 79.2(6) 11_565 18_666 ?
B2 B5 B2 67.0(5) 14_556 18_666 ?
B2 B5 B2 67.0(5) 17_566 18_666 ?
B2 B5 B2 36.7(3) 10_665 18_666 ?
B2 B5 B2 37.7(3) 12 18_666 ?
B4 B5 B1 27.67(6) 6_565 6_565 ?
B4 B5 B1 86.2(3) 2_665 6_565 ?
B4 B5 B1 133.1(8) 5 6_565 ?
Si1 B5 B1 104.9(4) 14_557 6_565 ?
B5 B5 B1 104.9(4) 14_557 6_565 ?
B2 B5 B1 35.55(13) 11_565 6_565 ?
B2 B5 B1 59.0(2) 14_556 6_565 ?
B2 B5 B1 60.3(2) 17_566 6_565 ?
B2 B5 B1 97.4(5) 10_665 6_565 ?
B2 B5 B1 95.3(5) 12 6_565 ?
B2 B5 B1 114.7(7) 18_666 6_565 ?
Si1 Si1 B5 0.000(2) 14_557 14_557 ?
Si1 Si1 B4 121.2(2) 14_557 6_565 ?
B5 Si1 B4 121.2(2) 14_557 6_565 ?
Si1 Si1 B4 121.2(2) 14_557 2_665 ?
B5 Si1 B4 121.2(2) 14_557 2_665 ?
B4 Si1 B4 95.6(3) 6_565 2_665 ?
Si1 Si1 B4 121.2(2) 14_557 5 ?
B5 Si1 B4 121.2(2) 14_557 5 ?
B4 Si1 B4 95.6(3) 6_565 5 ?
B4 Si1 B4 95.6(3) 2_665 5 ?
Si1 Si1 B4 33.97(11) 14_557 13_666 ?
B5 Si1 B4 33.97(11) 14_557 13_666 ?
B4 Si1 B4 131.94(16) 6_565 13_666 ?
B4 Si1 B4 87.2(2) 2_665 13_666 ?
B4 Si1 B4 131.94(16) 5 13_666 ?
Si1 Si1 B4 33.97(11) 14_557 15_566 ?
B5 Si1 B4 33.97(11) 14_557 15_566 ?
B4 Si1 B4 87.2(2) 6_565 15_566 ?
B4 Si1 B4 131.94(16) 2_665 15_566 ?
B4 Si1 B4 131.94(16) 5 15_566 ?
B4 Si1 B4 57.88(18) 13_666 15_566 ?
Si1 Si1 B4 33.97(11) 14_557 16_556 ?
B5 Si1 B4 33.97(11) 14_557 16_556 ?
B4 Si1 B4 131.94(16) 6_565 16_556 ?
B4 Si1 B4 131.94(16) 2_665 16_556 ?
B4 Si1 B4 87.2(2) 5 16_556 ?
B4 Si1 B4 57.88(18) 13_666 16_556 ?
B4 Si1 B4 57.88(18) 15_566 16_556 ?
Si1 Si1 B2 144.81(9) 14_557 11_565 ?
B5 Si1 B2 144.81(9) 14_557 11_565 ?
B4 Si1 B2 31.99(15) 6_565 11_565 ?
B4 Si1 B2 64.72(19) 2_665 11_565 ?
B4 Si1 B2 90.3(3) 5 11_565 ?
B4 Si1 B2 132.47(7) 13_666 11_565 ?
B4 Si1 B2 113.59(9) 15_566 11_565 ?
B4 Si1 B2 163.31(5) 16_556 11_565 ?
Si1 Si1 B2 144.81(9) 14_557 14_556 ?
B5 Si1 B2 144.81(9) 14_557 14_556 ?
B4 Si1 B2 31.99(15) 6_565 14_556 ?
B4 Si1 B2 90.3(3) 2_665 14_556 ?
B4 Si1 B2 64.72(19) 5 14_556 ?
B4 Si1 B2 163.31(5) 13_666 14_556 ?
B4 Si1 B2 113.59(9) 15_566 14_556 ?
B4 Si1 B2 132.47(7) 16_556 14_556 ?
B2 Si1 B2 33.96(12) 11_565 14_556 ?
Si1 Si1 B2 144.81(9) 14_557 17_566 ?
B5 Si1 B2 144.81(9) 14_557 17_566 ?
B4 Si1 B2 64.72(19) 6_565 17_566 ?
B4 Si1 B2 31.99(15) 2_665 17_566 ?
B4 Si1 B2 90.3(3) 5 17_566 ?
B4 Si1 B2 113.59(9) 13_666 17_566 ?
B4 Si1 B2 132.47(7) 15_566 17_566 ?
B4 Si1 B2 163.31(5) 16_556 17_566 ?
B2 Si1 B2 33.02(12) 11_565 17_566 ?
B2 Si1 B2 59.88(14) 14_556 17_566 ?
Si1 Si1 B2 144.81(9) 14_557 12 ?
B5 Si1 B2 144.81(9) 14_557 12 ?
B4 Si1 B2 64.72(19) 6_565 12 ?
B4 Si1 B2 90.3(3) 2_665 12 ?
B4 Si1 B2 31.99(15) 5 12 ?
B4 Si1 B2 163.31(5) 13_666 12 ?
B4 Si1 B2 132.47(7) 15_566 12 ?
B4 Si1 B2 113.59(9) 16_556 12 ?
B2 Si1 B2 59.88(14) 11_565 12 ?
B2 Si1 B2 33.02(12) 14_556 12 ?
B2 Si1 B2 70.38(17) 17_566 12 ?
B1 Si2 B1 102.92(16) 5 22_556 ?
B1 Si2 Si3 116.22(8) 5 2 ?
B1 Si2 Si3 116.22(8) 22_556 2 ?
B1 Si2 Si2 110.90(8) 5 14_557 ?
B1 Si2 Si2 110.90(8) 22_556 14_557 ?
Si3 Si2 Si2 99.91(4) 2 14_557 ?
B1 Si2 B5 59.83(17) 5 . ?
B1 Si2 B5 59.83(17) 22_556 . ?
Si3 Si2 B5 171.4(4) 2 . ?
Si2 Si2 B5 88.7(4) 14_557 . ?
Na1 Si2 B5 105.85(15) 16_556 . ?
Na1 Si2 B5 105.85(16) 15_556 . ?
B1 Si2 Si1 62.53(9) 5 . ?
B1 Si2 Si1 62.53(9) 22_556 . ?
Si3 Si2 Si1 177.40(12) 2 . ?
Si2 Si2 Si1 82.70(11) 14_557 . ?
B5 Si2 Si1 6.0(4) . . ?
B1 Si2 Si1 73.36(9) 5 14_557 ?
B1 Si2 Si1 73.36(9) 22_556 14_557 ?
Si3 Si2 Si1 162.19(10) 2 14_557 ?
Si2 Si2 Si1 62.29(9) 14_557 14_557 ?
Na1 Si2 Si1 93.64(5) 16_556 14_557 ?
Na1 Si2 Si1 93.64(5) 15_556 14_557 ?
B5 Si2 Si1 26.4(4) . 14_557 ?
Si1 Si2 Si1 20.41(19) . 14_557 ?
B1 Si2 B5 76.00(17) 5 14_557 ?
B1 Si2 B5 76.00(17) 22_556 14_557 ?
Si3 Si2 B5 157.7(3) 2 14_557 ?
Si2 Si2 B5 57.8(3) 14_557 14_557 ?
Na1 Si2 B5 91.42(13) 16_556 14_557 ?
Na1 Si2 B5 91.42(13) 15_556 14_557 ?
B5 Si2 B5 30.9(6) . 14_557 ?
Si1 Si2 B5 24.9(3) . 14_557 ?
Si1 Si2 B5 4.5(3) 14_557 14_557 ?
Si3 Si3 Si2 99.91(4) 13 6_554 ?
Si3 Si3 Si2 99.91(4) 13 2_554 ?
Si2 Si3 Si2 117.10(3) 6_554 2_554 ?
Si3 Si3 Si2 99.91(4) 13 5_554 ?
Si2 Si3 Si2 117.10(3) 6_554 5_554 ?
Si2 Si3 Si2 117.10(3) 2_554 5_554 ?