# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 2032389'
loop_
_audit_author_name
_audit_author_address
'Pan Shilie'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B6 F2 K Na O9'
_chemical_formula_weight         308.95

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.274(5)
_cell_length_b                   10.062(6)
_cell_length_c                   11.598(5)
_cell_angle_alpha                90
_cell_angle_beta                 126.54(3)
_cell_angle_gamma                90
_cell_volume                     869.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1417
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      26.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.737
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5416
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_max         27.842
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2049
_reflns_number_gt                1573
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0348P)²+0.4054P] 
 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         2049
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
K1 K -0.29588(8) 0.70186(5) 0.20729(6) 0.02941(17) Uani 1 1 d . . . . .
Na1 Na 0.18412(13) 0.64101(9) 0.88717(10) 0.0206(2) Uani 1 1 d . . . . .
B1 B 0.0408(3) 0.7988(2) 0.6029(3) 0.0144(5) Uani 1 1 d . . . . .
B2 B 0.6590(3) 1.0906(2) 0.9157(3) 0.0144(5) Uani 1 1 d . . . . .
B3 B 0.2594(4) 0.9599(2) 0.6516(3) 0.0171(5) Uani 1 1 d . . . . .
B4 B 0.8178(4) 1.0643(2) 1.1778(3) 0.0153(5) Uani 1 1 d . . . . .
B5 B 0.8651(4) 0.9118(2) 1.0371(3) 0.0165(5) Uani 1 1 d . . . . .
B6 B 0.4790(3) 1.1136(2) 0.6530(3) 0.0149(5) Uani 1 1 d . . . . .
O1 O 0.1270(2) 0.86775(14) 0.55818(16) 0.0172(3) Uani 1 1 d . . . . .
O2 O 0.6997(2) 1.13456(14) 1.04217(16) 0.0166(3) Uani 1 1 d . . . . .
O3 O 0.0499(2) 0.83521(14) 0.71855(16) 0.0176(3) Uani 1 1 d . . . . .
O4 O 0.2819(2) 0.99458(15) 0.77347(16) 0.0194(4) Uani 1 1 d . . . . .
O5 O 0.3490(2) 1.00797(16) 0.60257(17) 0.0244(4) Uani 1 1 d . . . . .
O6 O -0.0557(2) 0.69260(14) 0.51841(17) 0.0197(4) Uani 1 1 d . . . . .
O7 O 0.5506(2) 1.16200(14) 0.79421(16) 0.0152(3) Uani 1 1 d . . . . .
O8 O 0.7359(2) 0.97443(15) 0.91195(16) 0.0209(4) Uani 1 1 d . . . . .
O9 O 0.9162(2) 0.95450(14) 1.16689(16) 0.0190(4) Uani 1 1 d . . . . .
F1 F 0.3985(2) 1.21980(14) 0.55625(15) 0.0296(4) Uani 1 1 d . . . . .
F2 F 0.61809(19) 1.06675(13) 0.64535(15) 0.0248(3) 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
K1 F1 2.611(2) 2_545 ?
K1 O7 2.722(2) 3_576 ?
K1 F2 2.788(2) 4_475 ?
K1 O8 2.8344(18) 4_475 ?
K1 O6 2.902(2) . ?
K1 O4 3.060(2) 3_576 ?
K1 O3 3.153(2) 4_575 ?
K1 B5 3.372(3) 4_475 ?
K1 O9 3.413(2) 1_454 ?
K1 B2 3.467(3) 3_576 ?
K1 B6 3.498(3) 3_576 ?
K1 B6 3.562(3) 2_545 ?
Na1 F2 2.2112(19) 2_646 ?
Na1 O1 2.3391(18) 4_576 ?
Na1 O2 2.425(2) 3_677 ?
Na1 O9 2.463(2) 4_475 ?
Na1 O5 2.506(2) 4_576 ?
Na1 O3 2.509(2) . ?
Na1 B3 2.893(3) 4_576 ?
Na1 B4 3.057(3) 3_677 ?
Na1 B1 3.153(3) . ?
Na1 K1 3.941(2) 3_566 ?
Na1 K1 3.951(2) 4_576 ?
Na1 K1 4.012(3) 1_656 ?
B1 O3 1.344(3) . ?
B1 O6 1.363(3) . ?
B1 O1 1.372(3) . ?
B2 O7 1.352(3) . ?
B2 O2 1.353(3) . ?
B2 O8 1.383(3) . ?
B2 K1 3.467(3) 3_576 ?
B3 O5 1.345(3) . ?
B3 O4 1.346(3) . ?
B3 O1 1.399(3) . ?
B3 Na1 2.894(3) 4_575 ?
B4 O2 1.457(3) . ?
B4 O4 1.466(3) 3_677 ?
B4 O9 1.486(3) . ?
B4 O3 1.489(3) 3_677 ?
B4 Na1 3.057(3) 3_677 ?
B5 O9 1.351(3) . ?
B5 O8 1.367(3) . ?
B5 O6 1.371(3) 4_676 ?
B5 K1 3.372(3) 4_676 ?
B6 F1 1.401(3) . ?
B6 F2 1.425(3) . ?
B6 O7 1.437(3) . ?
B6 O5 1.444(3) . ?
B6 K1 3.498(3) 3_576 ?
B6 K1 3.562(3) 2 ?
O1 Na1 2.3391(18) 4_575 ?
O2 Na1 2.425(2) 3_677 ?
O3 B4 1.489(3) 3_677 ?
O3 K1 3.153(2) 4_576 ?
O4 B4 1.466(3) 3_677 ?
O4 K1 3.060(2) 3_576 ?
O5 Na1 2.506(2) 4_575 ?
O6 B5 1.371(3) 4_475 ?
O7 K1 2.722(2) 3_576 ?
O8 K1 2.8343(18) 4_676 ?
O9 Na1 2.463(2) 4_676 ?
O9 K1 3.413(2) 1_656 ?
F1 K1 2.611(2) 2 ?
F2 Na1 2.2112(18) 2_656 ?
F2 K1 2.788(2) 4_676 ?

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
F1 K1 O7 104.35(6) 2_545 3_576 ?
F1 K1 F2 85.21(5) 2_545 4_475 ?
O7 K1 F2 111.84(6) 3_576 4_475 ?
F1 K1 O8 143.83(5) 2_545 4_475 ?
O7 K1 O8 88.71(6) 3_576 4_475 ?
F2 K1 O8 58.69(5) 4_475 4_475 ?
F1 K1 O6 158.89(6) 2_545 . ?
O7 K1 O6 92.56(6) 3_576 . ?
F2 K1 O6 100.33(4) 4_475 . ?
O8 K1 O6 47.03(5) 4_475 . ?
F1 K1 O4 89.23(4) 2_545 3_576 ?
O7 K1 O4 59.80(5) 3_576 3_576 ?
F2 K1 O4 168.41(5) 4_475 3_576 ?
O8 K1 O4 125.79(5) 4_475 3_576 ?
O6 K1 O4 88.48(4) . 3_576 ?
F1 K1 O3 73.11(6) 2_545 4_575 ?
O7 K1 O3 156.53(5) 3_576 4_575 ?
F2 K1 O3 91.37(5) 4_475 4_575 ?
O8 K1 O3 107.16(5) 4_475 4_575 ?
O6 K1 O3 86.33(6) . 4_575 ?
O4 K1 O3 96.74(4) 3_576 4_575 ?
F1 K1 B5 163.35(6) 2_545 4_475 ?
O7 K1 B5 88.53(6) 3_576 4_475 ?
F2 K1 B5 80.15(6) 4_475 4_475 ?
O8 K1 B5 23.45(5) 4_475 4_475 ?
O6 K1 B5 23.76(5) . 4_475 ?
O4 K1 B5 106.56(5) 3_576 4_475 ?
O3 K1 B5 99.23(7) 4_575 4_475 ?
F1 K1 O9 68.03(5) 2_545 1_454 ?
O7 K1 O9 101.14(6) 3_576 1_454 ?
F2 K1 O9 141.86(4) 4_475 1_454 ?
O8 K1 O9 143.12(5) 4_475 1_454 ?
O6 K1 O9 96.68(5) . 1_454 ?
O4 K1 O9 42.58(4) 3_576 1_454 ?
O3 K1 O9 55.86(5) 4_575 1_454 ?
B5 K1 O9 120.42(6) 4_475 1_454 ?
F1 K1 B2 83.62(6) 2_545 3_576 ?
O7 K1 B2 21.16(5) 3_576 3_576 ?
F2 K1 B2 114.78(6) 4_475 3_576 ?
O8 K1 B2 108.24(6) 4_475 3_576 ?
O6 K1 B2 111.68(6) . 3_576 ?
O4 K1 B2 54.34(6) 3_576 3_576 ?
O3 K1 B2 143.43(5) 4_575 3_576 ?
B5 K1 B2 109.68(7) 4_475 3_576 ?
O9 K1 B2 89.58(7) 1_454 3_576 ?
F1 K1 B6 124.51(6) 2_545 3_576 ?
O7 K1 B6 22.61(5) 3_576 3_576 ?
F2 K1 B6 119.38(6) 4_475 3_576 ?
O8 K1 B6 77.38(6) 4_475 3_576 ?
O6 K1 B6 70.48(6) . 3_576 ?
O4 K1 B6 56.44(5) 3_576 3_576 ?
O3 K1 B6 143.70(6) 4_575 3_576 ?
B5 K1 B6 70.36(7) 4_475 3_576 ?
O9 K1 B6 98.42(6) 1_454 3_576 ?
B2 K1 B6 41.43(6) 3_576 3_576 ?
F1 K1 B6 19.42(5) 2_545 2_545 ?
O7 K1 B6 108.20(6) 3_576 2_545 ?
F2 K1 B6 65.95(5) 4_475 2_545 ?
O8 K1 B6 124.45(6) 4_475 2_545 ?
O6 K1 B6 158.09(6) . 2_545 ?
O4 K1 B6 107.73(5) 3_576 2_545 ?
O3 K1 B6 77.40(6) 4_575 2_545 ?
B5 K1 B6 145.70(6) 4_475 2_545 ?
O9 K1 B6 86.33(5) 1_454 2_545 ?
B2 K1 B6 89.98(7) 3_576 2_545 ?
B6 K1 B6 130.70(8) 3_576 2_545 ?
F2 Na1 O1 139.58(7) 2_646 4_576 ?
F2 Na1 O2 97.21(7) 2_646 3_677 ?
O1 Na1 O2 91.60(6) 4_576 3_677 ?
F2 Na1 O9 96.79(8) 2_646 4_475 ?
O1 Na1 O9 105.49(8) 4_576 4_475 ?
O2 Na1 O9 133.22(6) 3_677 4_475 ?
F2 Na1 O5 83.81(7) 2_646 4_576 ?
O1 Na1 O5 56.21(6) 4_576 4_576 ?
O2 Na1 O5 109.61(8) 3_677 4_576 ?
O9 Na1 O5 116.15(8) 4_475 4_576 ?
F2 Na1 O3 101.96(6) 2_646 . ?
O1 Na1 O3 115.63(6) 4_576 . ?
O2 Na1 O3 56.80(7) 3_677 . ?
O9 Na1 O3 76.67(7) 4_475 . ?
O5 Na1 O3 165.54(7) 4_576 . ?
F2 Na1 B3 111.16(8) 2_646 4_576 ?
O1 Na1 B3 28.58(6) 4_576 4_576 ?
O2 Na1 B3 100.98(7) 3_677 4_576 ?
O9 Na1 B3 114.85(8) 4_475 4_576 ?
O5 Na1 B3 27.68(6) 4_576 4_576 ?
O3 Na1 B3 142.58(7) . 4_576 ?
F2 Na1 B4 99.75(7) 2_646 3_677 ?
O1 Na1 B4 105.93(6) 4_576 3_677 ?
O2 Na1 B4 27.90(6) 3_677 3_677 ?
O9 Na1 B4 105.58(7) 4_475 3_677 ?
O5 Na1 B4 137.45(8) 4_576 3_677 ?
O3 Na1 B4 28.95(6) . 3_677 ?
B3 Na1 B4 124.33(7) 4_576 3_677 ?
F2 Na1 B1 82.40(7) 2_646 . ?
O1 Na1 B1 137.60(7) 4_576 . ?
O2 Na1 B1 73.16(7) 3_677 . ?
O9 Na1 B1 64.84(7) 4_475 . ?
O5 Na1 B1 166.18(7) 4_576 . ?
O3 Na1 B1 24.21(5) . . ?
B3 Na1 B1 166.05(7) 4_576 . ?
B4 Na1 B1 46.91(6) 3_677 . ?
F2 Na1 K1 43.49(4) 2_646 3_566 ?
O1 Na1 K1 115.62(5) 4_576 3_566 ?
O2 Na1 K1 140.51(6) 3_677 3_566 ?
O9 Na1 K1 68.89(5) 4_475 3_566 ?
O5 Na1 K1 69.39(5) 4_576 3_566 ?
O3 Na1 K1 123.76(6) . 3_566 ?
B3 Na1 K1 92.86(6) 4_576 3_566 ?
B4 Na1 K1 138.12(6) 3_677 3_566 ?
B1 Na1 K1 99.61(6) . 3_566 ?
F2 Na1 K1 146.46(6) 2_646 4_576 ?
O1 Na1 K1 73.16(6) 4_576 4_576 ?
O2 Na1 K1 86.56(6) 3_677 4_576 ?
O9 Na1 K1 58.98(6) 4_475 4_576 ?
O5 Na1 K1 126.36(5) 4_576 4_576 ?
O3 Na1 K1 52.88(4) . 4_576 ?
B3 Na1 K1 100.67(7) 4_576 4_576 ?
B4 Na1 K1 69.04(6) 3_677 4_576 ?
B1 Na1 K1 66.76(6) . 4_576 ?
K1 Na1 K1 127.13(3) 3_566 4_576 ?
F2 Na1 K1 63.08(6) 2_646 1_656 ?
O1 Na1 K1 88.58(7) 4_576 1_656 ?
O2 Na1 K1 59.85(4) 3_677 1_656 ?
O9 Na1 K1 159.06(5) 4_475 1_656 ?
O5 Na1 K1 58.99(6) 4_576 1_656 ?
O3 Na1 K1 111.57(5) . 1_656 ?
B3 Na1 K1 70.99(7) 4_576 1_656 ?
B4 Na1 K1 84.69(6) 3_677 1_656 ?
B1 Na1 K1 114.64(6) . 1_656 ?
K1 Na1 K1 91.18(3) 3_566 1_656 ?
K1 Na1 K1 141.56(4) 4_576 1_656 ?
O3 B1 O6 123.7(2) . . ?
O3 B1 O1 122.3(2) . . ?
O6 B1 O1 113.96(19) . . ?
O3 B1 Na1 49.94(11) . . ?
O6 B1 Na1 92.54(13) . . ?
O1 B1 Na1 132.22(16) . . ?
O7 B2 O2 120.72(19) . . ?
O7 B2 O8 119.56(19) . . ?
O2 B2 O8 119.6(2) . . ?
O7 B2 K1 46.64(11) . 3_576 ?
O2 B2 K1 79.90(13) . 3_576 ?
O8 B2 K1 152.73(16) . 3_576 ?
O5 B3 O4 127.0(2) . . ?
O5 B3 O1 112.90(19) . . ?
O4 B3 O1 120.1(2) . . ?
O5 B3 Na1 59.90(11) . 4_575 ?
O4 B3 Na1 173.00(17) . 4_575 ?
O1 B3 Na1 53.12(10) . 4_575 ?
O2 B4 O4 111.79(19) . 3_677 ?
O2 B4 O9 111.97(17) . . ?
O4 B4 O9 107.03(18) 3_677 . ?
O2 B4 O3 105.70(17) . 3_677 ?
O4 B4 O3 111.65(17) 3_677 3_677 ?
O9 B4 O3 108.73(19) . 3_677 ?
O2 B4 Na1 51.16(10) . 3_677 ?
O4 B4 Na1 125.08(14) 3_677 3_677 ?
O9 B4 Na1 127.89(14) . 3_677 ?
O3 B4 Na1 54.64(10) 3_677 3_677 ?
O9 B5 O8 122.8(2) . . ?
O9 B5 O6 123.7(2) . 4_676 ?
O8 B5 O6 113.46(19) . 4_676 ?
O9 B5 K1 175.15(18) . 4_676 ?
O8 B5 K1 55.61(11) . 4_676 ?
O6 B5 K1 58.50(11) 4_676 4_676 ?
F1 B6 F2 105.83(18) . . ?
F1 B6 O7 108.57(18) . . ?
F2 B6 O7 111.20(19) . . ?
F1 B6 O5 108.6(2) . . ?
F2 B6 O5 107.46(18) . . ?
O7 B6 O5 114.79(18) . . ?
F1 B6 K1 77.98(12) . 3_576 ?
F2 B6 K1 155.73(15) . 3_576 ?
O7 B6 K1 46.74(10) . 3_576 ?
O5 B6 K1 93.43(13) . 3_576 ?
F1 B6 K1 38.30(10) . 2 ?
F2 B6 K1 79.99(12) . 2 ?
O7 B6 K1 145.73(14) . 2 ?
O5 B6 K1 90.48(13) . 2 ?
K1 B6 K1 112.78(7) 3_576 2 ?
B1 O1 B3 118.86(18) . . ?
B1 O1 Na1 141.09(14) . 4_575 ?
B3 O1 Na1 98.30(13) . 4_575 ?
B2 O2 B4 123.84(17) . . ?
B2 O2 Na1 116.88(13) . 3_677 ?
B4 O2 Na1 100.95(13) . 3_677 ?
B1 O3 B4 121.52(18) . 3_677 ?
B1 O3 Na1 105.84(13) . . ?
B4 O3 Na1 96.41(13) 3_677 . ?
B1 O3 K1 117.94(14) . 4_576 ?
B4 O3 K1 116.28(12) 3_677 4_576 ?
Na1 O3 K1 87.73(6) . 4_576 ?
B3 O4 B4 124.13(18) . 3_677 ?
B3 O4 K1 107.98(13) . 3_576 ?
B4 O4 K1 112.60(12) 3_677 3_576 ?
B3 O5 B6 132.08(18) . . ?
B3 O5 Na1 92.43(14) . 4_575 ?
B6 O5 Na1 135.31(13) . 4_575 ?
B1 O6 B5 132.18(19) . 4_475 ?
B1 O6 K1 123.90(13) . . ?
B5 O6 K1 97.74(13) 4_475 . ?
B2 O7 B6 124.07(17) . . ?
B2 O7 K1 112.21(13) . 3_576 ?
B6 O7 K1 110.65(13) . 3_576 ?
B5 O8 B2 119.85(18) . . ?
B5 O8 K1 100.93(13) . 4_676 ?
B2 O8 K1 139.18(14) . 4_676 ?
B5 O9 B4 120.36(18) . . ?
B5 O9 Na1 119.98(14) . 4_676 ?
B4 O9 Na1 119.57(13) . 4_676 ?
B5 O9 K1 93.89(13) . 1_656 ?
B4 O9 K1 96.25(13) . 1_656 ?
Na1 O9 K1 82.81(6) 4_676 1_656 ?
B6 F1 K1 122.28(13) . 2 ?
B6 F2 Na1 140.60(13) . 2_656 ?
B6 F2 K1 115.80(12) . 4_676 ?
Na1 F2 K1 103.43(6) 2_656 4_676 ?

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
O3 B1 O1 B3 14.5(3) . . . . ?
O6 B1 O1 B3 -166.5(2) . . . . ?
Na1 B1 O1 B3 -48.5(3) . . . . ?
O3 B1 O1 Na1 175.44(15) . . . 4_575 ?
O6 B1 O1 Na1 -5.5(3) . . . 4_575 ?
Na1 B1 O1 Na1 112.4(2) . . . 4_575 ?
O5 B3 O1 B1 172.02(19) . . . . ?
O4 B3 O1 B1 -10.0(3) . . . . ?
Na1 B3 O1 B1 168.1(2) 4_575 . . . ?
O5 B3 O1 Na1 4.0(2) . . . 4_575 ?
O4 B3 O1 Na1 -178.01(19) . . . 4_575 ?
O7 B2 O2 B4 -178.9(2) . . . . ?
O8 B2 O2 B4 -2.0(3) . . . . ?
K1 B2 O2 B4 157.60(18) 3_576 . . . ?
O7 B2 O2 Na1 -52.3(3) . . . 3_677 ?
O8 B2 O2 Na1 124.56(18) . . . 3_677 ?
K1 B2 O2 Na1 -75.80(11) 3_576 . . 3_677 ?
O4 B4 O2 B2 -108.6(2) 3_677 . . . ?
O9 B4 O2 B2 11.5(3) . . . . ?
O3 B4 O2 B2 129.7(2) 3_677 . . . ?
Na1 B4 O2 B2 133.2(2) 3_677 . . . ?
O4 B4 O2 Na1 118.21(15) 3_677 . . 3_677 ?
O9 B4 O2 Na1 -121.69(16) . . . 3_677 ?
O3 B4 O2 Na1 -3.47(17) 3_677 . . 3_677 ?
O6 B1 O3 B4 168.7(2) . . . 3_677 ?
O1 B1 O3 B4 -12.4(3) . . . 3_677 ?
Na1 B1 O3 B4 108.1(2) . . . 3_677 ?
O6 B1 O3 Na1 60.6(3) . . . . ?
O1 B1 O3 Na1 -120.5(2) . . . . ?
O6 B1 O3 K1 -35.4(3) . . . 4_576 ?
O1 B1 O3 K1 143.58(18) . . . 4_576 ?
Na1 B1 O3 K1 -95.97(11) . . . 4_576 ?
O5 B3 O4 B4 -178.5(2) . . . 3_677 ?
O1 B3 O4 B4 3.8(3) . . . 3_677 ?
O5 B3 O4 K1 46.4(3) . . . 3_576 ?
O1 B3 O4 K1 -131.29(18) . . . 3_576 ?
O4 B3 O5 B6 -6.0(4) . . . . ?
O1 B3 O5 B6 171.9(2) . . . . ?
Na1 B3 O5 B6 175.5(3) 4_575 . . . ?
O4 B3 O5 Na1 178.5(2) . . . 4_575 ?
O1 B3 O5 Na1 -3.7(2) . . . 4_575 ?
F1 B6 O5 B3 -109.1(3) . . . . ?
F2 B6 O5 B3 136.8(2) . . . . ?
O7 B6 O5 B3 12.6(4) . . . . ?
K1 B6 O5 B3 -30.7(3) 3_576 . . . ?
K1 B6 O5 B3 -143.5(2) 2 . . . ?
F1 B6 O5 Na1 64.5(3) . . . 4_575 ?
F2 B6 O5 Na1 -49.5(3) . . . 4_575 ?
O7 B6 O5 Na1 -173.77(14) . . . 4_575 ?
K1 B6 O5 Na1 143.00(15) 3_576 . . 4_575 ?
K1 B6 O5 Na1 30.1(2) 2 . . 4_575 ?
O3 B1 O6 B5 -13.2(4) . . . 4_475 ?
O1 B1 O6 B5 167.8(2) . . . 4_475 ?
Na1 B1 O6 B5 28.7(3) . . . 4_475 ?
O3 B1 O6 K1 132.74(19) . . . . ?
O1 B1 O6 K1 -46.3(3) . . . . ?
Na1 B1 O6 K1 174.61(9) . . . . ?
O2 B2 O7 B6 -170.1(2) . . . . ?
O8 B2 O7 B6 13.1(3) . . . . ?
K1 B2 O7 B6 -137.4(2) 3_576 . . . ?
O2 B2 O7 K1 -32.7(2) . . . 3_576 ?
O8 B2 O7 K1 150.45(17) . . . 3_576 ?
F1 B6 O7 B2 -170.21(19) . . . . ?
F2 B6 O7 B2 -54.2(3) . . . . ?
O5 B6 O7 B2 68.1(3) . . . . ?
K1 B6 O7 B2 137.9(2) 3_576 . . . ?
K1 B6 O7 B2 -158.0(2) 2 . . . ?
F1 B6 O7 K1 51.84(19) . . . 3_576 ?
F2 B6 O7 K1 167.88(13) . . . 3_576 ?
O5 B6 O7 K1 -69.9(2) . . . 3_576 ?
K1 B6 O7 K1 64.1(3) 2 . . 3_576 ?
O9 B5 O8 B2 3.6(3) . . . . ?
O6 B5 O8 B2 -172.7(2) 4_676 . . . ?
K1 B5 O8 B2 178.1(2) 4_676 . . . ?
O9 B5 O8 K1 -174.5(2) . . . 4_676 ?
O6 B5 O8 K1 9.2(2) 4_676 . . 4_676 ?
O7 B2 O8 B5 170.7(2) . . . . ?
O2 B2 O8 B5 -6.2(3) . . . . ?
K1 B2 O8 B5 -137.8(3) 3_576 . . . ?
O7 B2 O8 K1 -12.1(3) . . . 4_676 ?
O2 B2 O8 K1 170.97(14) . . . 4_676 ?
K1 B2 O8 K1 39.4(4) 3_576 . . 4_676 ?
O8 B5 O9 B4 7.0(3) . . . . ?
O6 B5 O9 B4 -177.0(2) 4_676 . . . ?
O8 B5 O9 Na1 -169.44(17) . . . 4_676 ?
O6 B5 O9 Na1 6.5(3) 4_676 . . 4_676 ?
O8 B5 O9 K1 106.6(2) . . . 1_656 ?
O6 B5 O9 K1 -77.5(2) 4_676 . . 1_656 ?
O2 B4 O9 B5 -13.7(3) . . . . ?
O4 B4 O9 B5 109.1(2) 3_677 . . . ?
O3 B4 O9 B5 -130.1(2) 3_677 . . . ?
Na1 B4 O9 B5 -70.8(3) 3_677 . . . ?
O2 B4 O9 Na1 162.77(13) . . . 4_676 ?
O4 B4 O9 Na1 -74.39(19) 3_677 . . 4_676 ?
O3 B4 O9 Na1 46.4(2) 3_677 . . 4_676 ?
Na1 B4 O9 Na1 105.67(15) 3_677 . . 4_676 ?
O2 B4 O9 K1 -111.96(16) . . . 1_656 ?
O4 B4 O9 K1 10.87(16) 3_677 . . 1_656 ?
O3 B4 O9 K1 131.62(14) 3_677 . . 1_656 ?
Na1 B4 O9 K1 -169.07(13) 3_677 . . 1_656 ?
F2 B6 F1 K1 49.4(2) . . . 2 ?
O7 B6 F1 K1 168.88(12) . . . 2 ?
O5 B6 F1 K1 -65.7(2) . . . 2 ?
K1 B6 F1 K1 -155.29(11) 3_576 . . 2 ?
F1 B6 F2 Na1 34.2(3) . . . 2_656 ?
O7 B6 F2 Na1 -83.5(2) . . . 2_656 ?
O5 B6 F2 Na1 150.13(15) . . . 2_656 ?
K1 B6 F2 Na1 -61.6(4) 3_576 . . 2_656 ?
K1 B6 F2 Na1 62.80(18) 2 . . 2_656 ?
F1 B6 F2 K1 -151.57(13) . . . 4_676 ?
O7 B6 F2 K1 90.72(17) . . . 4_676 ?
O5 B6 F2 K1 -35.7(2) . . . 4_676 ?
K1 B6 F2 K1 112.6(3) 3_576 . . 4_676 ?
K1 B6 F2 K1 -123.01(8) 2 . . 4_676 ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-2



