# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_02
_database_code_depnum_ccdc_archive 'CCDC 1950534'
loop_
_audit_author_name
_audit_author_address
Qin
;BIT
China
;
_audit_update_record             
;
2019-09-21 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H8 B34 K6 Na4 O60'
_chemical_formula_weight         1662.16

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'
Na Na 0.0362 0.0249 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   27.367(4)
_cell_length_b                   7.1959(7)
_cell_length_c                   12.6155(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.721(10)
_cell_angle_gamma                90.00
_cell_volume                     2455.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2903
_cell_measurement_theta_min      2.9233
_cell_measurement_theta_max      29.4440

_exptl_crystal_description       flkay
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8363
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2153
_reflns_number_gt                1842
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0754P)²+7.8730P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2153
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.36433(13) 0.4641(5) 1.2201(3) 0.0110(7) Uani 1 1 d . . .
B2 B 0.43651(13) -0.0158(5) 1.0970(3) 0.0126(7) Uani 1 1 d . . .
B3 B 0.49940(14) -0.2306(5) 1.0635(3) 0.0157(8) Uani 1 1 d . . .
B4 B 0.35842(13) 0.3765(5) 0.8845(3) 0.0110(7) Uani 1 1 d . . .
B5 B 0.30753(14) 0.2684(5) 0.7175(3) 0.0128(7) Uani 1 1 d . . .
B6 B 0.22848(13) 0.1853(5) 0.6060(3) 0.0129(7) Uani 1 1 d . . .
B7 B 0.29947(13) 0.0103(5) 1.1021(3) 0.0122(7) Uani 1 1 d . . .
B8 B 0.36699(13) 0.2336(5) 1.0721(2) 0.0096(7) Uani 1 1 d . . .
B9 B 0.5000 -0.1157(8) 1.2500 0.0170(11) Uani 1 2 d S . .
H7 H 0.544(2) -0.352(8) 0.997(4) 0.054(18) Uiso 1 1 d . . .
K1 K 0.39165(3) 0.06770(11) 1.34453(5) 0.0215(2) Uani 1 1 d . . .
Na1 Na 0.25080(5) 0.11810(18) 0.88887(10) 0.0185(3) Uani 1 1 d . . .
K2 K 0.5000 0.3767(2) 1.2500 0.0594(5) Uani 1 2 d S . .
O1 O 0.39571(8) 0.0724(3) 1.05121(16) 0.0133(5) Uani 1 1 d . . .
O2 O 0.37301(8) 0.3757(3) 0.99159(16) 0.0139(5) Uani 1 1 d . . .
O3 O 0.31386(8) 0.1746(3) 1.06286(16) 0.0131(5) Uani 1 1 d . . .
O4 O 0.38390(8) 0.3139(3) 1.17769(15) 0.0135(5) Uani 1 1 d . . .
O5 O 0.45915(8) 0.0040(3) 1.20039(16) 0.0157(5) Uani 1 1 d . . .
O6 O 0.45591(9) -0.1386(3) 1.02844(17) 0.0194(5) Uani 1 1 d . . .
O7 O 0.52042(10) -0.3155(4) 0.98522(19) 0.0208(6) Uani 1 1 d . . .
O8 O 0.51868(9) -0.2341(3) 1.16887(18) 0.0236(6) Uani 1 1 d . . .
O9 O 0.32702(8) 0.5689(3) 1.16745(16) 0.0154(5) Uani 1 1 d . . .
O10 O 0.38345(8) 0.5041(3) 1.32543(16) 0.0150(5) Uani 1 1 d . . .
O11 O 0.32123(8) 0.2682(3) 0.83436(16) 0.0153(5) Uani 1 1 d . . .
O12 O 0.32627(8) 0.0957(3) 0.67704(17) 0.0145(5) Uani 1 1 d . . .
O13 O 0.25259(8) 0.2785(3) 0.69241(17) 0.0168(5) Uani 1 1 d . . .
O14 O 0.25098(8) 0.0410(3) 0.55965(17) 0.0156(5) Uani 1 1 d . . .
O15 O 0.18202(9) 0.2370(4) 0.5655(2) 0.0204(6) Uani 1 1 d . . .
H15 H 0.1709(18) 0.186(7) 0.523(4) 0.035(15) Uiso 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
B1 O4 1.352(4) . ?
B1 O9 1.359(4) . ?
B1 O10 1.383(4) . ?
B2 O1 1.337(4) . ?
B2 O5 1.365(4) . ?
B2 O6 1.396(4) . ?
B2 K1 3.256(3) 6 ?
B3 O8 1.354(4) . ?
B3 O7 1.361(5) . ?
B3 O6 1.375(4) . ?
B4 O2 1.349(4) . ?
B4 O11 1.360(4) . ?
B4 O10 1.384(4) 6_565 ?
B4 K1 3.382(3) 6 ?
B5 O11 1.465(4) . ?
B5 O12 1.465(4) . ?
B5 O9 1.469(4) 6_565 ?
B5 O13 1.491(4) . ?
B5 Na1 3.044(4) . ?
B5 Na1 3.168(4) 4_556 ?
B5 K1 3.549(4) 6 ?
B6 O15 1.349(4) . ?
B6 O13 1.363(4) . ?
B6 O14 1.381(4) . ?
B6 Na1 3.165(4) 4_556 ?
B7 O12 1.343(4) 6_556 ?
B7 O3 1.363(4) . ?
B7 O14 1.403(4) 6_556 ?
B7 Na1 2.920(4) . ?
B7 Na1 3.017(4) 7_557 ?
B8 O1 1.448(4) . ?
B8 O4 1.461(4) . ?
B8 O2 1.468(4) . ?
B8 O3 1.503(4) . ?
B9 O5 1.474(4) 2_657 ?
B9 O5 1.474(4) . ?
B9 O8 1.481(4) . ?
B9 O8 1.481(4) 2_657 ?
B9 K2 3.544(6) . ?
K1 O6 2.738(2) 6_556 ?
K1 O1 2.782(2) 6_556 ?
K1 O12 2.811(2) 6_556 ?
K1 O15 2.832(3) 7_557 ?
K1 O11 3.082(2) 6_556 ?
K1 B2 3.256(3) 6_556 ?
K1 O8 3.300(3) 2_657 ?
K1 B4 3.382(3) 6_556 ?
K1 B5 3.549(4) 6_556 ?
K1 K2 4.0290(12) . ?
K1 Na1 4.1966(15) 6_556 ?
Na1 O11 2.399(3) . ?
Na1 O14 2.439(2) 6_556 ?
Na1 O3 2.461(2) 7_557 ?
Na1 O9 2.528(3) 7_557 ?
Na1 O3 2.610(2) . ?
Na1 O13 2.646(3) 4_546 ?
Na1 O13 2.741(2) . ?
Na1 B7 3.017(4) 7_557 ?
Na1 B6 3.165(4) 4_546 ?
Na1 B5 3.168(4) 4_546 ?
K2 O5 2.936(3) . ?
K2 O5 2.936(3) 2_657 ?
K2 O7 2.968(2) 5_657 ?
K2 O7 2.968(2) 6_556 ?
K2 O8 3.051(3) 1_565 ?
K2 O8 3.051(3) 2_667 ?
K2 O4 3.202(2) 2_657 ?
K2 O4 3.202(2) . ?
K2 K1 4.0290(12) 2_657 ?
O1 K1 2.782(2) 6 ?
O3 Na1 2.461(2) 7_557 ?
O6 K1 2.738(2) 6 ?
O7 K2 2.968(2) 5_657 ?
O8 K2 3.051(3) 1_545 ?
O8 K1 3.300(3) 2_657 ?
O9 B5 1.469(4) 6_566 ?
O9 Na1 2.528(3) 7_557 ?
O10 B4 1.384(4) 6_566 ?
O11 K1 3.082(2) 6 ?
O12 B7 1.343(4) 6 ?
O12 K1 2.811(2) 6 ?
O13 Na1 2.646(3) 4_556 ?
O14 B7 1.403(4) 6 ?
O14 Na1 2.439(2) 6 ?
O15 K1 2.832(3) 7_557 ?

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
O4 B1 O9 124.3(3) . . ?
O4 B1 O10 115.6(3) . . ?
O9 B1 O10 120.0(3) . . ?
O1 B2 O5 126.3(3) . . ?
O1 B2 O6 113.9(3) . . ?
O5 B2 O6 119.9(3) . . ?
O1 B2 K1 57.72(15) . 6 ?
O5 B2 K1 175.2(2) . 6 ?
O6 B2 K1 56.24(15) . 6 ?
O8 B3 O7 124.0(3) . . ?
O8 B3 O6 120.9(3) . . ?
O7 B3 O6 115.0(3) . . ?
O2 B4 O11 123.4(3) . . ?
O2 B4 O10 116.5(3) . 6_565 ?
O11 B4 O10 120.1(3) . 6_565 ?
O2 B4 K1 95.72(19) . 6 ?
O11 B4 K1 65.66(16) . 6 ?
O10 B4 K1 109.87(19) 6_565 6 ?
O11 B5 O12 107.5(3) . . ?
O11 B5 O9 112.3(3) . 6_565 ?
O12 B5 O9 110.9(2) . 6_565 ?
O11 B5 O13 108.1(2) . . ?
O12 B5 O13 111.3(3) . . ?
O9 B5 O13 106.8(3) 6_565 . ?
O11 B5 Na1 50.63(14) . . ?
O12 B5 Na1 100.93(18) . . ?
O9 B5 Na1 147.8(2) 6_565 . ?
O13 B5 Na1 64.03(15) . . ?
O11 B5 Na1 117.6(2) . 4_556 ?
O12 B5 Na1 134.94(19) . 4_556 ?
O9 B5 Na1 51.44(15) 6_565 4_556 ?
O13 B5 Na1 56.19(14) . 4_556 ?
Na1 B5 Na1 107.73(11) . 4_556 ?
O11 B5 K1 59.71(15) . 6 ?
O12 B5 K1 48.88(14) . 6 ?
O9 B5 K1 119.0(2) 6_565 6 ?
O13 B5 K1 133.9(2) . 6 ?
Na1 B5 K1 78.65(8) . 6 ?
Na1 B5 K1 169.53(12) 4_556 6 ?
O15 B6 O13 118.8(3) . . ?
O15 B6 O14 120.2(3) . . ?
O13 B6 O14 121.1(3) . . ?
O15 B6 Na1 83.8(2) . 4_556 ?
O13 B6 Na1 55.61(16) . 4_556 ?
O14 B6 Na1 131.2(2) . 4_556 ?
O12 B7 O3 126.3(3) 6_556 . ?
O12 B7 O14 120.2(3) 6_556 6_556 ?
O3 B7 O14 113.5(3) . 6_556 ?
O12 B7 Na1 157.5(2) 6_556 . ?
O3 B7 Na1 63.34(16) . . ?
O14 B7 Na1 56.31(14) 6_556 . ?
O12 B7 Na1 132.9(2) 6_556 7_557 ?
O3 B7 Na1 53.37(15) . 7_557 ?
O14 B7 Na1 80.64(18) 6_556 7_557 ?
Na1 B7 Na1 69.66(9) . 7_557 ?
O1 B8 O4 112.2(2) . . ?
O1 B8 O2 108.1(2) . . ?
O4 B8 O2 107.6(2) . . ?
O1 B8 O3 107.7(2) . . ?
O4 B8 O3 110.6(2) . . ?
O2 B8 O3 110.6(2) . . ?
O5 B9 O5 108.4(4) 2_657 . ?
O5 B9 O8 108.10(13) 2_657 . ?
O5 B9 O8 111.22(12) . . ?
O5 B9 O8 111.22(12) 2_657 2_657 ?
O5 B9 O8 108.10(13) . 2_657 ?
O8 B9 O8 109.8(4) . 2_657 ?
O5 B9 K2 54.22(19) 2_657 . ?
O5 B9 K2 54.22(19) . . ?
O8 B9 K2 125.1(2) . . ?
O8 B9 K2 125.1(2) 2_657 . ?
O6 K1 O1 49.01(6) 6_556 6_556 ?
O6 K1 O12 165.61(7) 6_556 6_556 ?
O1 K1 O12 118.91(7) 6_556 6_556 ?
O6 K1 O15 88.44(8) 6_556 7_557 ?
O1 K1 O15 74.57(7) 6_556 7_557 ?
O12 K1 O15 95.63(8) 6_556 7_557 ?
O6 K1 O11 119.91(6) 6_556 6_556 ?
O1 K1 O11 71.98(6) 6_556 6_556 ?
O12 K1 O11 46.99(6) 6_556 6_556 ?
O15 K1 O11 85.82(7) 7_557 6_556 ?
O6 K1 B2 25.08(8) 6_556 6_556 ?
O1 K1 B2 23.97(8) 6_556 6_556 ?
O12 K1 B2 142.17(8) 6_556 6_556 ?
O15 K1 B2 81.42(8) 7_557 6_556 ?
O11 K1 B2 95.25(8) 6_556 6_556 ?
O6 K1 O8 77.24(7) 6_556 2_657 ?
O1 K1 O8 83.41(6) 6_556 2_657 ?
O12 K1 O8 94.57(6) 6_556 2_657 ?
O15 K1 O8 157.98(7) 7_557 2_657 ?
O11 K1 O8 86.95(6) 6_556 2_657 ?
B2 K1 O8 78.56(7) 6_556 2_657 ?
O6 K1 B4 101.68(8) 6_556 6_556 ?
O1 K1 B4 59.42(7) 6_556 6_556 ?
O12 K1 B4 64.01(7) 6_556 6_556 ?
O15 K1 B4 100.68(8) 7_557 6_556 ?
O11 K1 B4 23.70(7) 6_556 6_556 ?
B2 K1 B4 79.39(9) 6_556 6_556 ?
O8 K1 B4 66.70(7) 2_657 6_556 ?
O6 K1 B5 143.01(8) 6_556 6_556 ?
O1 K1 B5 96.15(7) 6_556 6_556 ?
O12 K1 B5 23.12(7) 6_556 6_556 ?
O15 K1 B5 93.81(8) 7_557 6_556 ?
O11 K1 B5 24.23(7) 6_556 6_556 ?
B2 K1 B5 119.08(9) 6_556 6_556 ?
O8 K1 B5 87.99(7) 2_657 6_556 ?
B4 K1 B5 41.64(8) 6_556 6_556 ?
O6 K1 K2 74.99(5) 6_556 . ?
O1 K1 K2 123.42(5) 6_556 . ?
O12 K1 K2 114.93(5) 6_556 . ?
O15 K1 K2 116.44(6) 7_557 . ?
O11 K1 K2 154.72(5) 6_556 . ?
B2 K1 K2 99.64(7) 6_556 . ?
O8 K1 K2 76.22(5) 2_657 . ?
B4 K1 K2 142.41(7) 6_556 . ?
B5 K1 K2 134.32(6) 6_556 . ?
O6 K1 Na1 115.55(5) 6_556 6_556 ?
O1 K1 Na1 70.53(5) 6_556 6_556 ?
O12 K1 Na1 58.27(5) 6_556 6_556 ?
O15 K1 Na1 51.73(6) 7_557 6_556 ?
O11 K1 Na1 34.36(4) 6_556 6_556 ?
B2 K1 Na1 92.92(7) 6_556 6_556 ?
O8 K1 Na1 120.15(5) 2_657 6_556 ?
B4 K1 Na1 53.55(6) 6_556 6_556 ?
B5 K1 Na1 45.34(6) 6_556 6_556 ?
K2 K1 Na1 161.33(3) . 6_556 ?
O11 Na1 O14 124.78(9) . 6_556 ?
O11 Na1 O3 115.91(9) . 7_557 ?
O14 Na1 O3 88.35(8) 6_556 7_557 ?
O11 Na1 O9 146.94(9) . 7_557 ?
O14 Na1 O9 83.52(8) 6_556 7_557 ?
O3 Na1 O9 77.62(8) 7_557 7_557 ?
O11 Na1 O3 73.35(8) . . ?
O14 Na1 O3 54.39(7) 6_556 . ?
O3 Na1 O3 96.09(8) 7_557 . ?
O9 Na1 O3 137.78(8) 7_557 . ?
O11 Na1 O13 106.69(8) . 4_546 ?
O14 Na1 O13 84.49(8) 6_556 4_546 ?
O3 Na1 O13 132.19(9) 7_557 4_546 ?
O9 Na1 O13 54.63(7) 7_557 4_546 ?
O3 Na1 O13 116.71(8) . 4_546 ?
O11 Na1 O13 54.97(7) . . ?
O14 Na1 O13 176.71(9) 6_556 . ?
O3 Na1 O13 94.61(8) 7_557 . ?
O9 Na1 O13 95.73(8) 7_557 . ?
O3 Na1 O13 126.49(8) . . ?
O13 Na1 O13 92.46(5) 4_546 . ?
O11 Na1 B7 96.29(10) . . ?
O14 Na1 B7 28.60(9) 6_556 . ?
O3 Na1 B7 100.24(9) 7_557 . ?
O9 Na1 B7 111.38(10) 7_557 . ?
O3 Na1 B7 27.81(9) . . ?
O13 Na1 B7 95.50(9) 4_546 . ?
O13 Na1 B7 151.24(10) . . ?
O11 Na1 B7 90.14(9) . 7_557 ?
O14 Na1 B7 108.82(9) 6_556 7_557 ?
O3 Na1 B7 26.39(8) 7_557 7_557 ?
O9 Na1 B7 96.48(9) 7_557 7_557 ?
O3 Na1 B7 94.44(9) . 7_557 ?
O13 Na1 B7 147.52(10) 4_546 7_557 ?
O13 Na1 B7 74.43(8) . 7_557 ?
B7 Na1 B7 110.34(9) . 7_557 ?
O11 Na1 B5 28.16(8) . . ?
O14 Na1 B5 149.41(10) 6_556 . ?
O3 Na1 B5 115.06(9) 7_557 . ?
O9 Na1 B5 119.21(9) 7_557 . ?
O3 Na1 B5 101.45(9) . . ?
O13 Na1 B5 92.56(9) 4_546 . ?
O13 Na1 B5 29.26(8) . . ?
B7 Na1 B5 122.55(10) . . ?
B7 Na1 B5 89.80(10) 7_557 . ?
O11 Na1 B6 107.44(9) . 4_546 ?
O14 Na1 B6 62.84(9) 6_556 4_546 ?
O3 Na1 B6 136.47(9) 7_557 4_546 ?
O9 Na1 B6 67.83(9) 7_557 4_546 ?
O3 Na1 B6 92.43(9) . 4_546 ?
O13 Na1 B6 25.15(8) 4_546 4_546 ?
O13 Na1 B6 113.91(9) . 4_546 ?
B7 Na1 B6 70.39(10) . 4_546 ?
B7 Na1 B6 162.32(11) 7_557 4_546 ?
B5 Na1 B6 104.78(10) . 4_546 ?
O11 Na1 B5 127.68(9) . 4_546 ?
O14 Na1 B5 86.26(9) 6_556 4_546 ?
O3 Na1 B5 104.57(9) 7_557 4_546 ?
O9 Na1 B5 27.02(8) 7_557 4_546 ?
O3 Na1 B5 134.95(9) . 4_546 ?
O13 Na1 B5 27.91(8) 4_546 4_546 ?
O13 Na1 B5 91.63(8) . 4_546 ?
B7 Na1 B5 108.03(10) . 4_546 ?
B7 Na1 B5 121.12(11) 7_557 4_546 ?
B5 Na1 B5 105.06(8) . 4_546 ?
B6 Na1 B5 45.89(9) 4_546 4_546 ?
O5 K2 O5 48.05(9) . 2_657 ?
O5 K2 O7 69.11(7) . 5_657 ?
O5 K2 O7 94.89(8) 2_657 5_657 ?
O5 K2 O7 94.89(8) . 6_556 ?
O5 K2 O7 69.11(7) 2_657 6_556 ?
O7 K2 O7 162.92(12) 5_657 6_556 ?
O5 K2 O8 147.62(6) . 1_565 ?
O5 K2 O8 146.31(6) 2_657 1_565 ?
O7 K2 O8 79.44(7) 5_657 1_565 ?
O7 K2 O8 117.13(8) 6_556 1_565 ?
O5 K2 O8 146.31(6) . 2_667 ?
O5 K2 O8 147.62(6) 2_657 2_667 ?
O7 K2 O8 117.13(8) 5_657 2_667 ?
O7 K2 O8 79.44(7) 6_556 2_667 ?
O8 K2 O8 46.79(9) 1_565 2_667 ?
O5 K2 O4 105.13(7) . 2_657 ?
O5 K2 O4 58.74(6) 2_657 2_657 ?
O7 K2 O4 106.99(7) 5_657 2_657 ?
O7 K2 O4 70.48(6) 6_556 2_657 ?
O8 K2 O4 90.90(6) 1_565 2_657 ?
O8 K2 O4 104.10(7) 2_667 2_657 ?
O5 K2 O4 58.74(6) . . ?
O5 K2 O4 105.13(7) 2_657 . ?
O7 K2 O4 70.48(6) 5_657 . ?
O7 K2 O4 106.99(7) 6_556 . ?
O8 K2 O4 104.10(7) 1_565 . ?
O8 K2 O4 90.90(6) 2_667 . ?
O4 K2 O4 163.77(10) 2_657 . ?
O5 K2 B9 24.02(4) . . ?
O5 K2 B9 24.02(4) 2_657 . ?
O7 K2 B9 81.46(6) 5_657 . ?
O7 K2 B9 81.46(6) 6_556 . ?
O8 K2 B9 156.61(4) 1_565 . ?
O8 K2 B9 156.61(4) 2_667 . ?
O4 K2 B9 81.88(5) 2_657 . ?
O4 K2 B9 81.88(5) . . ?
O5 K2 K1 44.39(4) . . ?
O5 K2 K1 72.92(5) 2_657 . ?
O7 K2 K1 100.28(6) 5_657 . ?
O7 K2 K1 69.97(6) 6_556 . ?
O8 K2 K1 140.73(5) 1_565 . ?
O8 K2 K1 103.83(5) 2_667 . ?
O4 K2 K1 125.51(5) 2_657 . ?
O4 K2 K1 42.55(4) . . ?
B9 K2 K1 56.50(2) . . ?
O5 K2 K1 72.92(5) . 2_657 ?
O5 K2 K1 44.39(4) 2_657 2_657 ?
O7 K2 K1 69.97(6) 5_657 2_657 ?
O7 K2 K1 100.28(6) 6_556 2_657 ?
O8 K2 K1 103.83(5) 1_565 2_657 ?
O8 K2 K1 140.73(5) 2_667 2_657 ?
O4 K2 K1 42.55(4) 2_657 2_657 ?
O4 K2 K1 125.51(5) . 2_657 ?
B9 K2 K1 56.50(2) . 2_657 ?
K1 K2 K1 113.00(5) . 2_657 ?
B2 O1 B8 138.0(3) . . ?
B2 O1 K1 98.31(18) . 6 ?
B8 O1 K1 121.02(17) . 6 ?
B4 O2 B8 130.4(3) . . ?
B7 O3 B8 123.1(2) . . ?
B7 O3 Na1 100.25(18) . 7_557 ?
B8 O3 Na1 122.21(17) . 7_557 ?
B7 O3 Na1 88.85(18) . . ?
B8 O3 Na1 128.17(16) . . ?
Na1 O3 Na1 83.91(8) 7_557 . ?
B1 O4 B8 125.9(2) . . ?
B1 O4 K2 102.11(18) . . ?
B8 O4 K2 118.61(17) . . ?
B2 O5 B9 123.4(2) . . ?
B2 O5 K2 113.74(19) . . ?
B9 O5 K2 101.8(2) . . ?
B3 O6 B2 119.8(3) . . ?
B3 O6 K1 140.9(2) . 6 ?
B2 O6 K1 98.68(18) . 6 ?
B3 O7 K2 139.1(2) . 5_657 ?
B3 O8 B9 122.9(2) . . ?
B3 O8 K2 106.6(2) . 1_545 ?
B9 O8 K2 101.7(2) . 1_545 ?
B3 O8 K1 96.9(2) . 2_657 ?
B9 O8 K1 89.66(18) . 2_657 ?
K2 O8 K1 141.71(8) 1_545 2_657 ?
B1 O9 B5 121.8(2) . 6_566 ?
B1 O9 Na1 112.37(19) . 7_557 ?
B5 O9 Na1 101.53(18) 6_566 7_557 ?
B1 O10 B4 120.0(3) . 6_566 ?
B4 O11 B5 121.8(2) . . ?
B4 O11 Na1 134.59(19) . . ?
B5 O11 Na1 101.22(18) . . ?
B4 O11 K1 90.63(18) . 6 ?
B5 O11 K1 96.06(17) . 6 ?
Na1 O11 K1 99.17(8) . 6 ?
B7 O12 B5 123.0(3) 6 . ?
B7 O12 K1 120.61(19) 6 6 ?
B5 O12 K1 108.00(17) . 6 ?
B6 O13 B5 119.8(2) . . ?
B6 O13 Na1 99.24(19) . 4_556 ?
B5 O13 Na1 95.90(17) . 4_556 ?
B6 O13 Na1 116.30(19) . . ?
B5 O13 Na1 86.71(16) . . ?
Na1 O13 Na1 137.30(9) 4_556 . ?
B6 O14 B7 119.5(3) . 6 ?
B6 O14 Na1 141.8(2) . 6 ?
B7 O14 Na1 95.09(17) 6 6 ?
B6 O15 K1 132.3(2) . 7_557 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.319
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_02_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1950535'
loop_
_audit_author_name
_audit_author_address
'Qin Dan'
;BIT
China
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H8 Al4 B26 Na14 O56'
_chemical_formula_weight         1614.90

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'
Al Al 0.0645 0.0514 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           'Monoclinic '
_symmetry_space_group_name_H-M   'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   9.9620(8)
_cell_length_b                   8.4251(7)
_cell_length_c                   26.509(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.982(7)
_cell_angle_gamma                90.00
_cell_volume                     2219.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2057
_cell_measurement_theta_min      3.0750
_cell_measurement_theta_max      29.5576

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4397
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1949
_reflns_number_gt                1707
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0366P)²+1.5255P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1949
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.72513(6) 0.06475(7) 0.56950(2) 0.00979(17) Uani 1 1 d . . .
B1 B 0.8438(2) 0.2681(3) 0.64127(9) 0.0113(5) Uani 1 1 d . . .
B2 B 0.7315(2) -0.2613(3) 0.60131(9) 0.0113(5) Uani 1 1 d . . .
B3 B 0.9533(3) -0.3326(3) 0.56603(9) 0.0120(5) Uani 1 1 d . . .
B4 B 0.7606(2) 0.0155(3) 0.73642(8) 0.0092(5) Uani 1 1 d . . .
B5 B 0.6734(2) 0.2838(3) 0.71219(9) 0.0087(5) Uani 1 1 d . . .
B6 B 1.0000 -0.0462(4) 0.7500 0.0086(7) Uani 1 2 d S . .
B7 B 0.7519(3) -0.0481(3) 0.47228(9) 0.0127(5) Uani 1 1 d . . .
H1 H 1.009(3) 0.365(3) 0.6428(9) 0.010(7) Uiso 1 1 d . . .
H2 H 0.696(3) -0.279(4) 0.6706(11) 0.036(10) Uiso 1 1 d . . .
Na1 Na 1.0000 0.29927(14) 0.7500 0.0147(3) Uani 1 2 d S . .
Na2 Na 0.92805(9) -0.37152(10) 0.68719(3) 0.0166(2) Uani 1 1 d . . .
Na3 Na 1.04879(9) -0.04078(11) 0.62571(3) 0.0197(2) Uani 1 1 d . . .
Na4 Na 0.97348(9) 0.25851(12) 0.53124(3) 0.0235(2) Uani 1 1 d . . .
O1 O 0.94948(17) 0.36775(18) 0.65829(6) 0.0150(4) Uani 1 1 d . . .
O2 O 0.86056(14) 0.16821(18) 0.60171(5) 0.0130(3) Uani 1 1 d . . .
O3 O 0.72323(15) 0.27938(18) 0.66118(5) 0.0129(3) Uani 1 1 d . . .
O4 O 0.80426(15) 0.03453(19) 0.51229(5) 0.0158(4) Uani 1 1 d . . .
O5 O 0.58562(15) 0.19263(18) 0.56142(5) 0.0136(3) Uani 1 1 d . . .
O6 O 0.66644(15) -0.11035(18) 0.59464(5) 0.0146(3) Uani 1 1 d . . .
O7 O 0.67410(15) -0.37575(18) 0.56121(5) 0.0145(4) Uani 1 1 d . . .
O8 O 0.70641(16) -0.3350(2) 0.64984(6) 0.0153(4) Uani 1 1 d . . .
O9 O 0.88160(15) -0.24744(18) 0.59809(5) 0.0140(3) Uani 1 1 d . . .
O10 O 0.88852(16) -0.4427(2) 0.53380(6) 0.0246(4) Uani 1 1 d . . .
O11 O 0.65403(14) 0.11719(17) 0.72882(5) 0.0110(3) Uani 1 1 d . . .
O12 O 0.88903(14) 0.06065(16) 0.73038(5) 0.0101(3) Uani 1 1 d . . .
O13 O 0.72936(14) -0.13490(17) 0.75170(5) 0.0118(3) Uani 1 1 d . . .
O14 O 0.54363(14) 0.36063(16) 0.70791(5) 0.0088(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
Al1 O6 1.7368(16) . ?
Al1 O5 1.7598(16) . ?
Al1 O2 1.7745(16) . ?
Al1 O4 1.7756(15) . ?
Al1 Na4 3.5399(11) 7_656 ?
B1 O3 1.349(3) . ?
B1 O2 1.364(3) . ?
B1 O1 1.396(3) . ?
B2 O6 1.433(3) . ?
B2 O8 1.465(3) . ?
B2 O9 1.508(3) . ?
B2 O7 1.517(3) . ?
B2 Na2 3.043(3) . ?
B2 Na4 3.069(3) 3_445 ?
B2 Na3 3.072(3) 3_445 ?
B3 O5 1.349(3) 3_545 ?
B3 O9 1.354(3) . ?
B3 O10 1.389(3) . ?
B3 Na4 2.799(3) 5_756 ?
B4 O12 1.355(3) . ?
B4 O11 1.368(3) . ?
B4 O13 1.373(3) . ?
B4 Na2 3.011(2) 4_656 ?
B5 O14 1.443(3) . ?
B5 O3 1.473(3) . ?
B5 O13 1.481(3) 4_656 ?
B5 O11 1.488(3) . ?
B5 Na2 2.811(3) 3_455 ?
B5 Na3 2.930(3) 3_455 ?
B6 O14 1.455(2) 4_646 ?
B6 O14 1.455(2) 3_545 ?
B6 O12 1.491(2) 2_756 ?
B6 O12 1.491(2) . ?
B6 Na1 2.911(4) . ?
B7 O4 1.343(3) . ?
B7 O7 1.354(3) 7_646 ?
B7 O10 1.399(3) 7_646 ?
Na1 O12 2.3355(17) 2_756 ?
Na1 O13 2.3486(15) 3 ?
Na1 O13 2.3486(15) 4_656 ?
Na1 O1 2.5152(16) 2_756 ?
Na1 Na2 3.2883(14) 2_766 ?
Na1 Na2 3.2883(13) 1_565 ?
Na2 O14 2.3162(16) 3_545 ?
Na2 O1 2.3410(18) 1_545 ?
Na2 O8 2.3763(18) . ?
Na2 O11 2.4263(16) 4_646 ?
Na2 O11 2.4392(16) 3_545 ?
Na2 O9 2.5950(17) . ?
Na2 B5 2.811(3) 3_545 ?
Na2 B4 3.011(2) 4_646 ?
Na2 Na1 3.2883(13) 1_545 ?
Na2 Na3 3.4843(12) . ?
Na2 Na2 3.5326(17) 2_756 ?
Na3 O14 2.3357(16) 3_545 ?
Na3 O8 2.3960(19) 3 ?
Na3 O3 2.4439(17) 3_545 ?
Na3 O7 2.5907(17) 3 ?
Na3 O5 2.8585(17) 3_545 ?
Na3 B5 2.930(3) 3_545 ?
Na3 B2 3.072(3) 3 ?
Na4 O7 2.3841(17) 3 ?
Na4 O5 2.5197(17) 7_656 ?
Na4 O10 2.658(2) 1_565 ?
Na4 O6 2.7002(18) 3 ?
Na4 O10 2.757(2) 5_756 ?
Na4 B3 2.799(3) 5_756 ?
Na4 B2 3.069(3) 3 ?
Na4 Al1 3.5399(11) 7_656 ?
O1 Na2 2.3410(18) 1_565 ?
O3 Na3 2.4439(17) 3_455 ?
O5 B3 1.349(3) 3_455 ?
O5 Na4 2.5197(17) 7_656 ?
O5 Na3 2.8585(17) 3_455 ?
O6 Na4 2.7002(18) 3_445 ?
O7 B7 1.354(3) 7_646 ?
O7 Na4 2.3841(17) 3_445 ?
O7 Na3 2.5907(17) 3_445 ?
O8 Na3 2.3960(19) 3_445 ?
O10 B7 1.399(3) 7_646 ?
O10 Na4 2.658(2) 1_545 ?
O10 Na4 2.757(2) 5_756 ?
O11 Na2 2.4263(16) 4_656 ?
O11 Na2 2.4392(16) 3_455 ?
O13 B5 1.481(3) 4_646 ?
O13 Na1 2.3486(15) 3_445 ?
O14 B6 1.455(2) 3_455 ?
O14 Na2 2.3162(16) 3_455 ?
O14 Na3 2.3357(16) 3_455 ?

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
O6 Al1 O5 106.42(8) . . ?
O6 Al1 O2 119.84(8) . . ?
O5 Al1 O2 109.00(8) . . ?
O6 Al1 O4 112.78(8) . . ?
O5 Al1 O4 112.18(8) . . ?
O2 Al1 O4 96.52(7) . . ?
O6 Al1 Na4 117.47(6) . 7_656 ?
O5 Al1 Na4 41.86(5) . 7_656 ?
O2 Al1 Na4 121.52(6) . 7_656 ?
O4 Al1 Na4 70.97(6) . 7_656 ?
O3 B1 O2 120.3(2) . . ?
O3 B1 O1 120.2(2) . . ?
O2 B1 O1 119.3(2) . . ?
O6 B2 O8 112.41(18) . . ?
O6 B2 O9 111.46(18) . . ?
O8 B2 O9 108.22(17) . . ?
O6 B2 O7 109.41(18) . . ?
O8 B2 O7 105.49(17) . . ?
O9 B2 O7 109.66(17) . . ?
O6 B2 Na2 128.70(15) . . ?
O8 B2 Na2 49.76(10) . . ?
O9 B2 Na2 58.47(10) . . ?
O7 B2 Na2 121.46(14) . . ?
O6 B2 Na4 61.60(11) . 3_445 ?
O8 B2 Na4 111.57(14) . 3_445 ?
O9 B2 Na4 138.88(14) . 3_445 ?
O7 B2 Na4 49.58(9) . 3_445 ?
Na2 B2 Na4 159.66(9) . 3_445 ?
O6 B2 Na3 115.90(14) . 3_445 ?
O8 B2 Na3 49.53(10) . 3_445 ?
O9 B2 Na3 132.50(14) . 3_445 ?
O7 B2 Na3 57.36(10) . 3_445 ?
Na2 B2 Na3 88.20(7) . 3_445 ?
Na4 B2 Na3 71.68(6) 3_445 3_445 ?
O5 B3 O9 122.3(2) 3_545 . ?
O5 B3 O10 117.7(2) 3_545 . ?
O9 B3 O10 119.8(2) . . ?
O5 B3 Na4 64.05(11) 3_545 5_756 ?
O9 B3 Na4 130.00(16) . 5_756 ?
O10 B3 Na4 73.86(12) . 5_756 ?
O12 B4 O11 122.5(2) . . ?
O12 B4 O13 122.0(2) . . ?
O11 B4 O13 115.57(19) . . ?
O12 B4 Na2 129.01(14) . 4_656 ?
O11 B4 Na2 52.18(10) . 4_656 ?
O13 B4 Na2 85.89(12) . 4_656 ?
O14 B5 O3 107.24(17) . . ?
O14 B5 O13 112.69(17) . 4_656 ?
O3 B5 O13 110.98(17) . 4_656 ?
O14 B5 O11 108.20(17) . . ?
O3 B5 O11 107.87(17) . . ?
O13 B5 O11 109.69(17) 4_656 . ?
O14 B5 Na2 55.30(10) . 3_455 ?
O3 B5 Na2 96.59(12) . 3_455 ?
O13 B5 Na2 152.42(14) 4_656 3_455 ?
O11 B5 Na2 60.13(10) . 3_455 ?
O14 B5 Na3 51.96(9) . 3_455 ?
O3 B5 Na3 56.36(10) . 3_455 ?
O13 B5 Na3 119.67(14) 4_656 3_455 ?
O11 B5 Na3 130.62(14) . 3_455 ?
Na2 B5 Na3 74.70(6) 3_455 3_455 ?
O14 B6 O14 114.7(2) 4_646 3_545 ?
O14 B6 O12 108.17(8) 4_646 2_756 ?
O14 B6 O12 109.85(8) 3_545 2_756 ?
O14 B6 O12 109.85(8) 4_646 . ?
O14 B6 O12 108.17(8) 3_545 . ?
O12 B6 O12 105.7(2) 2_756 . ?
O14 B6 Na1 122.64(12) 4_646 . ?
O14 B6 Na1 122.64(12) 3_545 . ?
O12 B6 Na1 52.85(11) 2_756 . ?
O12 B6 Na1 52.85(11) . . ?
O4 B7 O7 124.3(2) . 7_646 ?
O4 B7 O10 116.73(19) . 7_646 ?
O7 B7 O10 118.9(2) 7_646 7_646 ?
O12 Na1 O13 75.77(5) 2_756 3 ?
O12 Na1 O13 130.72(6) 2_756 4_656 ?
O13 Na1 O13 152.68(9) 3 4_656 ?
O12 Na1 O1 85.54(5) 2_756 2_756 ?
O13 Na1 O1 78.36(5) 3 2_756 ?
O13 Na1 O1 95.36(5) 4_656 2_756 ?
O12 Na1 B6 30.59(4) 2_756 . ?
O13 Na1 B6 103.66(4) 3 . ?
O13 Na1 B6 103.66(5) 4_656 . ?
O1 Na1 B6 103.26(4) 2_756 . ?
O12 Na1 Na2 122.01(4) 2_756 2_766 ?
O13 Na1 Na2 67.27(4) 3 2_766 ?
O13 Na1 Na2 89.32(5) 4_656 2_766 ?
O1 Na1 Na2 45.19(4) 2_756 2_766 ?
B6 Na1 Na2 147.510(18) . 2_766 ?
O12 Na1 Na2 157.22(4) 2_756 1_565 ?
O13 Na1 Na2 89.32(5) 3 1_565 ?
O13 Na1 Na2 67.27(4) 4_656 1_565 ?
O1 Na1 Na2 108.53(5) 2_756 1_565 ?
B6 Na1 Na2 147.510(18) . 1_565 ?
Na2 Na1 Na2 64.98(4) 2_766 1_565 ?
O14 Na2 O1 144.57(7) 3_545 1_545 ?
O14 Na2 O8 114.94(6) 3_545 . ?
O1 Na2 O8 95.07(7) 1_545 . ?
O14 Na2 O11 90.53(5) 3_545 4_646 ?
O1 Na2 O11 107.92(6) 1_545 4_646 ?
O8 Na2 O11 91.42(6) . 4_646 ?
O14 Na2 O11 59.85(5) 3_545 3_545 ?
O1 Na2 O11 90.53(6) 1_545 3_545 ?
O8 Na2 O11 174.40(7) . 3_545 ?
O11 Na2 O11 86.71(6) 4_646 3_545 ?
O14 Na2 O9 85.98(5) 3_545 . ?
O1 Na2 O9 95.43(6) 1_545 . ?
O8 Na2 O9 57.78(5) . . ?
O11 Na2 O9 143.20(6) 4_646 . ?
O11 Na2 O9 121.88(6) 3_545 . ?
O14 Na2 B5 30.81(6) 3_545 3_545 ?
O1 Na2 B5 114.62(7) 1_545 3_545 ?
O8 Na2 B5 143.66(7) . 3_545 ?
O11 Na2 B5 98.33(6) 4_646 3_545 ?
O11 Na2 B5 31.94(6) 3_545 3_545 ?
O9 Na2 B5 97.13(6) . 3_545 ?
O14 Na2 B4 115.51(6) 3_545 4_646 ?
O1 Na2 B4 89.94(7) 1_545 4_646 ?
O8 Na2 B4 73.49(6) . 4_646 ?
O11 Na2 B4 26.45(6) 4_646 4_646 ?
O11 Na2 B4 106.44(6) 3_545 4_646 ?
O9 Na2 B4 131.24(6) . 4_646 ?
B5 Na2 B4 124.18(7) 3_545 4_646 ?
O14 Na2 B2 101.72(6) 3_545 . ?
O1 Na2 B2 96.32(7) 1_545 . ?
O8 Na2 B2 28.09(6) . . ?
O11 Na2 B2 117.26(7) 4_646 . ?
O11 Na2 B2 151.17(7) 3_545 . ?
O9 Na2 B2 29.70(6) . . ?
B5 Na2 B2 122.55(7) 3_545 . ?
B4 Na2 B2 101.55(7) 4_646 . ?
O14 Na2 Na1 120.33(5) 3_545 1_545 ?
O1 Na2 Na1 49.66(4) 1_545 1_545 ?
O8 Na2 Na1 118.93(5) . 1_545 ?
O11 Na2 Na1 65.03(4) 4_646 1_545 ?
O11 Na2 Na1 64.93(4) 3_545 1_545 ?
O9 Na2 Na1 145.03(5) . 1_545 ?
B5 Na2 Na1 96.78(5) 3_545 1_545 ?
B4 Na2 Na1 61.14(5) 4_646 1_545 ?
B2 Na2 Na1 137.94(5) . 1_545 ?
O14 Na2 Na3 41.71(4) 3_545 . ?
O1 Na2 Na3 123.71(5) 1_545 . ?
O8 Na2 Na3 92.44(5) . . ?
O11 Na2 Na3 127.58(5) 4_646 . ?
O11 Na2 Na3 84.55(4) 3_545 . ?
O9 Na2 Na3 45.38(4) . . ?
B5 Na2 Na3 54.20(5) 3_545 . ?
B4 Na2 Na3 145.00(6) 4_646 . ?
B2 Na2 Na3 68.36(5) . . ?
Na1 Na2 Na3 147.27(3) 1_545 . ?
O14 Na2 Na2 67.30(4) 3_545 2_756 ?
O1 Na2 Na2 105.56(4) 1_545 2_756 ?
O8 Na2 Na2 134.20(6) . 2_756 ?
O11 Na2 Na2 43.59(4) 4_646 2_756 ?
O11 Na2 Na2 43.30(4) 3_545 2_756 ?
O9 Na2 Na2 153.25(4) . 2_756 ?
B5 Na2 Na2 59.24(5) 3_545 2_756 ?
B4 Na2 Na2 66.27(5) 4_646 2_756 ?
B2 Na2 Na2 154.57(6) . 2_756 ?
Na1 Na2 Na2 57.510(18) 1_545 2_756 ?
Na3 Na2 Na2 108.07(3) . 2_756 ?
O14 Na3 O8 93.71(6) 3_545 3 ?
O14 Na3 O3 58.78(5) 3_545 3_545 ?
O8 Na3 O3 84.87(6) 3 3_545 ?
O14 Na3 O7 148.14(6) 3_545 3 ?
O8 Na3 O7 56.70(5) 3 3 ?
O3 Na3 O7 102.96(6) 3_545 3 ?
O14 Na3 O5 106.79(5) 3_545 3_545 ?
O8 Na3 O5 128.23(6) 3 3_545 ?
O3 Na3 O5 67.98(5) 3_545 3_545 ?
O7 Na3 O5 86.59(5) 3 3_545 ?
O14 Na3 B5 29.11(6) 3_545 3_545 ?
O8 Na3 B5 85.51(7) 3 3_545 ?
O3 Na3 B5 30.12(6) 3_545 3_545 ?
O7 Na3 B5 126.13(7) 3 3_545 ?
O5 Na3 B5 90.30(6) 3_545 3_545 ?
O14 Na3 B2 121.38(7) 3_545 3 ?
O8 Na3 B2 27.73(6) 3 3 ?
O3 Na3 B2 98.07(6) 3_545 3 ?
O7 Na3 B2 29.55(6) 3 3 ?
O5 Na3 B2 111.98(6) 3_545 3 ?
B5 Na3 B2 109.04(7) 3_545 3 ?
O14 Na3 Na2 41.28(4) 3_545 . ?
O8 Na3 Na2 134.02(5) 3 . ?
O3 Na3 Na2 65.39(4) 3_545 . ?
O7 Na3 Na2 159.35(5) 3 . ?
O5 Na3 Na2 73.34(4) 3_545 . ?
B5 Na3 Na2 51.09(5) 3_545 . ?
B2 Na3 Na2 160.09(6) 3 . ?
O7 Na4 O5 122.41(6) 3 7_656 ?
O7 Na4 O10 134.58(6) 3 1_565 ?
O5 Na4 O10 79.45(6) 7_656 1_565 ?
O7 Na4 O6 56.13(5) 3 3 ?
O5 Na4 O6 130.38(6) 7_656 3 ?
O10 Na4 O6 79.09(5) 1_565 3 ?
O7 Na4 O10 91.87(6) 3 5_756 ?
O5 Na4 O10 52.50(5) 7_656 5_756 ?
O10 Na4 O10 69.90(6) 1_565 5_756 ?
O6 Na4 O10 78.15(5) 3 5_756 ?
O7 Na4 B3 98.44(7) 3 5_756 ?
O5 Na4 B3 28.78(6) 7_656 5_756 ?
O10 Na4 B3 85.18(7) 1_565 5_756 ?
O6 Na4 B3 105.21(7) 3 5_756 ?
O10 Na4 B3 28.95(6) 5_756 5_756 ?
O7 Na4 B2 28.98(6) 3 3 ?
O5 Na4 B2 136.72(6) 7_656 3 ?
O10 Na4 B2 106.91(7) 1_565 3 ?
O6 Na4 B2 27.83(6) 3 3 ?
O10 Na4 B2 88.64(6) 5_756 3 ?
B3 Na4 B2 107.99(7) 5_756 3 ?
O7 Na4 Al1 149.61(5) 3 7_656 ?
O5 Na4 Al1 27.78(4) 7_656 7_656 ?
O10 Na4 Al1 57.22(4) 1_565 7_656 ?
O6 Na4 Al1 129.34(5) 3 7_656 ?
O10 Na4 Al1 64.42(4) 5_756 7_656 ?
B3 Na4 Al1 51.59(5) 5_756 7_656 ?
B2 Na4 Al1 151.66(6) 3 7_656 ?
B1 O1 Na2 125.87(14) . 1_565 ?
B1 O2 Al1 122.93(14) . . ?
B1 O3 B5 136.66(18) . . ?
B1 O3 Na3 121.46(13) . 3_455 ?
B5 O3 Na3 93.52(12) . 3_455 ?
B7 O4 Al1 125.29(14) . . ?
B3 O5 Al1 131.35(15) 3_455 . ?
B3 O5 Na4 87.17(12) 3_455 7_656 ?
Al1 O5 Na4 110.36(7) . 7_656 ?
B3 O5 Na3 84.45(13) 3_455 3_455 ?
Al1 O5 Na3 122.78(7) . 3_455 ?
Na4 O5 Na3 114.96(6) 7_656 3_455 ?
B2 O6 Al1 129.79(14) . . ?
B2 O6 Na4 90.57(13) . 3_445 ?
Al1 O6 Na4 110.66(7) . 3_445 ?
B7 O7 B2 124.38(18) 7_646 . ?
B7 O7 Na4 119.22(14) 7_646 3_445 ?
B2 O7 Na4 101.44(12) . 3_445 ?
B7 O7 Na3 119.18(14) 7_646 3_445 ?
B2 O7 Na3 93.09(11) . 3_445 ?
Na4 O7 Na3 92.49(6) 3_445 3_445 ?
B2 O8 Na2 102.15(13) . . ?
B2 O8 Na3 102.75(13) . 3_445 ?
Na2 O8 Na3 126.18(8) . 3_445 ?
B3 O9 B2 124.25(17) . . ?
B3 O9 Na2 106.82(13) . . ?
B2 O9 Na2 91.84(11) . . ?
B3 O10 B7 121.72(18) . 7_646 ?
B3 O10 Na4 120.85(14) . 1_545 ?
B7 O10 Na4 105.21(13) 7_646 1_545 ?
B3 O10 Na4 77.19(13) . 5_756 ?
B7 O10 Na4 119.80(14) 7_646 5_756 ?
Na4 O10 Na4 110.10(6) 1_545 5_756 ?
B4 O11 B5 121.26(17) . . ?
B4 O11 Na2 101.37(12) . 4_656 ?
B5 O11 Na2 107.09(11) . 4_656 ?
B4 O11 Na2 140.66(14) . 3_455 ?
B5 O11 Na2 87.93(11) . 3_455 ?
Na2 O11 Na2 93.11(5) 4_656 3_455 ?
B4 O12 B6 118.20(16) . . ?
B4 O13 B5 117.75(17) . 4_646 ?
B4 O13 Na1 116.92(13) . 3_445 ?
B5 O13 Na1 119.66(12) 4_646 3_445 ?
B5 O14 B6 119.68(13) . 3_455 ?
B5 O14 Na2 93.90(12) . 3_455 ?
B6 O14 Na2 117.85(12) 3_455 3_455 ?
B5 O14 Na3 98.93(11) . 3_455 ?
B6 O14 Na3 123.41(13) 3_455 3_455 ?
Na2 O14 Na3 97.01(6) 3_455 3_455 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.062
