# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2179766'
loop_
_audit_author_name
_audit_author_address
'Jian-Wen Cheng'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H B6 N0 Na3 O12'
_chemical_formula_weight         338.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   7.6375(8)
_cell_length_b                   9.9345(9)
_cell_length_c                   12.7231(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     965.36(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    287(2)
_cell_measurement_reflns_used    1954
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9227
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      287(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  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            8227
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2193
_reflns_number_gt                1743
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  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)+(0.0344P)²+0.1527P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(7)
_refine_ls_number_reflns         2193
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.02406(19) 0.22677(15) 0.26287(11) 0.0279(4) Uani 1 1 d . . .
Na2 Na 0.0856(2) 0.01549(15) 0.56008(12) 0.0443(5) Uani 1 1 d . . .
Na3 Na 0.02739(19) 0.76211(15) 0.75619(12) 0.0285(4) Uani 1 1 d . . .
B1 B 0.2595(4) 0.5013(4) 0.7531(2) 0.0122(6) Uani 1 1 d . . .
B2 B 0.2475(5) 0.6311(3) 0.5844(2) 0.0109(7) Uani 1 1 d . . .
B3 B 0.2314(5) 0.3684(3) 0.5869(3) 0.0116(7) Uani 1 1 d . . .
B4 B 0.0079(5) 0.7358(4) 0.4831(2) 0.0124(8) Uani 1 1 d . . .
B5 B 0.0937(4) 0.5025(4) 0.4319(2) 0.0127(6) Uani 1 1 d . . .
B6 B -0.0153(5) 0.2769(4) 0.4834(3) 0.0131(8) Uani 1 1 d . . .
C C 0.2958(5) -0.0131(4) 0.3139(3) 0.0301(9) Uani 1 1 d . . .
H0A H 0.2575 -0.0882 0.3509 0.036 Uiso 1 1 calc R . .
O1 O 0.2616(3) 0.5058(2) 0.85929(14) 0.0188(5) Uani 1 1 d . . .
O2 O 0.2707(3) 0.6202(2) 0.69783(15) 0.0133(5) Uani 1 1 d . . .
O3 O 0.2507(3) 0.3807(2) 0.70150(15) 0.0136(5) Uani 1 1 d . . .
O4 O 0.1248(3) 0.7399(2) 0.56504(16) 0.0149(5) Uani 1 1 d . . .
O5 O 0.4144(3) 0.65055(19) 0.53153(18) 0.0151(5) Uani 1 1 d . . .
O6 O 0.1681(2) 0.5021(2) 0.54352(14) 0.0094(4) Uani 1 1 d . . .
O7 O 0.0974(3) 0.2686(2) 0.56737(17) 0.0143(5) Uani 1 1 d . . .
O8 O -0.0054(3) 0.6272(2) 0.41778(15) 0.0170(5) Uani 1 1 d . . .
O9 O -0.0230(3) 0.3878(2) 0.42006(16) 0.0183(5) Uani 1 1 d . . .
O10 O -0.1055(3) 0.1628(2) 0.46258(19) 0.0161(5) Uani 1 1 d . . .
O11 O 0.2361(4) 0.0964(3) 0.3434(2) 0.0484(8) Uani 1 1 d . . .
O12 O 0.3978(3) -0.0348(3) 0.2427(2) 0.0373(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O11 2.313(4) . ?
Na1 O2 2.335(3) 2_564 ?
Na1 O3 2.389(3) 4_456 ?
Na1 O8 2.506(2) 3_545 ?
Na1 O9 2.586(3) . ?
Na1 O10 2.800(3) . ?
Na1 B6 2.865(4) . ?
Na1 B1 3.042(4) 4_456 ?
Na1 B3 3.090(4) 4_456 ?
Na1 B4 3.141(3) 3_545 ?
Na1 B1 3.170(4) 2_564 ?
Na1 Na3 3.4286(19) 2_564 ?
Na2 O12 2.335(3) 2 ?
Na2 O5 2.406(3) 4_456 ?
Na2 O10 2.411(3) . ?
Na2 O7 2.518(2) . ?
Na2 O4 2.755(3) 1_545 ?
Na2 O1 2.845(3) 3_546 ?
Na2 B6 2.879(4) . ?
Na2 B4 3.005(4) 1_545 ?
Na2 Na3 3.495(2) 3_546 ?
Na2 Na3 3.572(2) 1_545 ?
Na3 O7 2.440(3) 3_556 ?
Na3 O2 2.448(3) . ?
Na3 O12 2.466(3) 4_456 ?
Na3 O3 2.488(3) 3_556 ?
Na3 O11 2.544(4) 2_565 ?
Na3 O4 2.553(3) . ?
Na3 O12 2.774(3) 2_565 ?
Na3 C 2.929(4) 2_565 ?
Na3 B3 3.002(4) 3_556 ?
Na3 B2 3.049(4) . ?
Na3 B1 3.140(4) . ?
Na3 Na1 3.4286(19) 2_565 ?
B1 O1 1.352(3) . ?
B1 O3 1.367(4) . ?
B1 O2 1.378(4) . ?
B1 Na1 3.042(4) 4_556 ?
B1 Na1 3.170(4) 2_565 ?
B2 O4 1.451(4) . ?
B2 O5 1.454(4) . ?
B2 O2 1.458(4) . ?
B2 O6 1.510(4) . ?
B3 O10 1.429(4) 4_556 ?
B3 O7 1.446(4) . ?
B3 O3 1.471(4) . ?
B3 O6 1.517(4) . ?
B3 Na3 3.002(4) 3_546 ?
B3 Na1 3.090(4) 4_556 ?
B4 O5 1.349(4) 4_466 ?
B4 O8 1.366(4) . ?
B4 O4 1.373(4) . ?
B4 Na2 3.005(4) 1_565 ?
B4 Na1 3.141(3) 3 ?
B5 O1 1.443(4) 2_564 ?
B5 O9 1.455(4) . ?
B5 O8 1.463(4) . ?
B5 O6 1.529(3) . ?
B6 O10 1.352(4) . ?
B6 O9 1.366(4) . ?
B6 O7 1.374(4) . ?
C O12 1.214(4) . ?
C O11 1.237(5) . ?
C Na3 2.929(4) 2_564 ?
C H0A 0.9300 . ?
O1 B5 1.443(4) 2_565 ?
O1 Na2 2.845(3) 3_556 ?
O2 Na1 2.335(3) 2_565 ?
O3 Na1 2.389(3) 4_556 ?
O3 Na3 2.488(3) 3_546 ?
O4 Na2 2.755(3) 1_565 ?
O5 B4 1.349(4) 4_566 ?
O5 Na2 2.406(3) 4_556 ?
O7 Na3 2.440(3) 3_546 ?
O8 Na1 2.506(2) 3 ?
O10 B3 1.429(4) 4_456 ?
O11 Na3 2.544(4) 2_564 ?
O12 Na2 2.335(3) 2_554 ?
O12 Na3 2.466(3) 4_556 ?
O12 Na3 2.774(3) 2_564 ?

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
O11 Na1 O2 92.94(11) . 2_564 ?
O11 Na1 O3 106.12(11) . 4_456 ?
O2 Na1 O3 160.93(11) 2_564 4_456 ?
O11 Na1 O8 103.01(11) . 3_545 ?
O2 Na1 O8 88.28(8) 2_564 3_545 ?
O3 Na1 O8 87.02(8) 4_456 3_545 ?
O11 Na1 O9 95.80(10) . . ?
O2 Na1 O9 87.98(8) 2_564 . ?
O3 Na1 O9 90.47(8) 4_456 . ?
O8 Na1 O9 160.98(10) 3_545 . ?
O11 Na1 O10 73.64(10) . . ?
O2 Na1 O10 134.96(9) 2_564 . ?
O3 Na1 O10 54.37(7) 4_456 . ?
O8 Na1 O10 136.28(8) 3_545 . ?
O9 Na1 O10 52.37(7) . . ?
O11 Na1 B6 74.74(11) . . ?
O2 Na1 B6 107.71(11) 2_564 . ?
O3 Na1 B6 78.48(10) 4_456 . ?
O8 Na1 B6 163.87(11) 3_545 . ?
O9 Na1 B6 28.44(8) . . ?
O10 Na1 B6 27.59(9) . . ?
O11 Na1 B1 94.46(11) . 4_456 ?
O2 Na1 B1 155.08(10) 2_564 4_456 ?
O3 Na1 B1 25.74(8) 4_456 4_456 ?
O8 Na1 B1 66.88(8) 3_545 4_456 ?
O9 Na1 B1 114.82(9) . 4_456 ?
O10 Na1 B1 69.93(7) . 4_456 ?
B6 Na1 B1 97.19(11) . 4_456 ?
O11 Na1 B3 93.50(11) . 4_456 ?
O2 Na1 B3 154.72(10) 2_564 4_456 ?
O3 Na1 B3 27.54(8) 4_456 4_456 ?
O8 Na1 B3 113.94(9) 3_545 4_456 ?
O9 Na1 B3 67.06(9) . 4_456 ?
O10 Na1 B3 27.53(8) . 4_456 ?
B6 Na1 B3 51.05(11) . 4_456 ?
B1 Na1 B3 48.16(9) 4_456 4_456 ?
O11 Na1 B4 120.80(12) . 3_545 ?
O2 Na1 B4 71.36(9) 2_564 3_545 ?
O3 Na1 B4 97.70(10) 4_456 3_545 ?
O8 Na1 B4 24.89(8) 3_545 3_545 ?
O9 Na1 B4 137.91(10) . 3_545 ?
O10 Na1 B4 152.06(10) . 3_545 ?
B6 Na1 B4 164.30(12) . 3_545 ?
B1 Na1 B4 84.44(9) 4_456 3_545 ?
B3 Na1 B4 124.69(11) 4_456 3_545 ?
O11 Na1 B1 97.44(11) . 2_564 ?
O2 Na1 B1 23.24(7) 2_564 2_564 ?
O3 Na1 B1 147.61(10) 4_456 2_564 ?
O8 Na1 B1 109.26(8) 3_545 2_564 ?
O9 Na1 B1 64.89(8) . 2_564 ?
O10 Na1 B1 114.41(8) . 2_564 ?
B6 Na1 B1 86.85(10) . 2_564 ?
B1 Na1 B1 168.07(9) 4_456 2_564 ?
B3 Na1 B1 131.49(10) 4_456 2_564 ?
B4 Na1 B1 88.68(9) 3_545 2_564 ?
O11 Na1 Na3 47.89(9) . 2_564 ?
O2 Na1 Na3 45.53(7) 2_564 2_564 ?
O3 Na1 Na3 153.19(9) 4_456 2_564 ?
O8 Na1 Na3 92.67(8) 3_545 2_564 ?
O9 Na1 Na3 97.94(8) . 2_564 ?
O10 Na1 Na3 112.52(7) . 2_564 ?
B6 Na1 Na3 97.09(10) . 2_564 ?
B1 Na1 Na3 133.31(9) 4_456 2_564 ?
B3 Na1 Na3 138.42(9) 4_456 2_564 ?
B4 Na1 Na3 92.98(9) 3_545 2_564 ?
B1 Na1 Na3 56.67(7) 2_564 2_564 ?
O12 Na2 O5 124.59(11) 2 4_456 ?
O12 Na2 O10 119.67(12) 2 . ?
O5 Na2 O10 80.67(8) 4_456 . ?
O12 Na2 O7 83.08(10) 2 . ?
O5 Na2 O7 136.21(10) 4_456 . ?
O10 Na2 O7 55.55(7) . . ?
O12 Na2 O4 93.03(9) 2 1_545 ?
O5 Na2 O4 52.34(7) 4_456 1_545 ?
O10 Na2 O4 132.92(9) . 1_545 ?
O7 Na2 O4 171.02(10) . 1_545 ?
O12 Na2 O1 72.21(9) 2 3_546 ?
O5 Na2 O1 69.19(8) 4_456 3_546 ?
O10 Na2 O1 69.00(8) . 3_546 ?
O7 Na2 O1 93.09(9) . 3_546 ?
O4 Na2 O1 93.41(8) 1_545 3_546 ?
O12 Na2 B6 106.13(11) 2 . ?
O5 Na2 B6 107.98(11) 4_456 . ?
O10 Na2 B6 27.87(9) . . ?
O7 Na2 B6 28.51(9) . . ?
O4 Na2 B6 158.95(10) 1_545 . ?
O1 Na2 B6 84.45(10) 3_546 . ?
O12 Na2 B4 114.25(11) 2 1_545 ?
O5 Na2 B4 25.98(9) 4_456 1_545 ?
O10 Na2 B4 105.91(10) . 1_545 ?
O7 Na2 B4 160.47(10) . 1_545 ?
O4 Na2 B4 27.13(8) 1_545 1_545 ?
O1 Na2 B4 84.38(10) 3_546 1_545 ?
B6 Na2 B4 132.12(10) . 1_545 ?
O12 Na2 Na3 44.78(7) 2 3_546 ?
O5 Na2 Na3 132.10(9) 4_456 3_546 ?
O10 Na2 Na3 76.64(7) . 3_546 ?
O7 Na2 Na3 44.28(6) . 3_546 ?
O4 Na2 Na3 135.10(7) 1_545 3_546 ?
O1 Na2 Na3 63.41(6) 3_546 3_546 ?
B6 Na2 Na3 61.85(8) . 3_546 ?
B4 Na2 Na3 144.82(9) 1_545 3_546 ?
O12 Na2 Na3 50.91(8) 2 1_545 ?
O5 Na2 Na3 77.74(7) 4_456 1_545 ?
O10 Na2 Na3 135.39(9) . 1_545 ?
O7 Na2 Na3 133.04(8) . 1_545 ?
O4 Na2 Na3 45.35(6) 1_545 1_545 ?
O1 Na2 Na3 66.94(6) 3_546 1_545 ?
B6 Na2 Na3 147.04(10) . 1_545 ?
B4 Na2 Na3 63.34(7) 1_545 1_545 ?
Na3 Na2 Na3 89.78(4) 3_546 1_545 ?
O7 Na3 O2 126.22(9) 3_556 . ?
O7 Na3 O12 82.09(9) 3_556 4_456 ?
O2 Na3 O12 77.22(9) . 4_456 ?
O7 Na3 O3 56.96(7) 3_556 3_556 ?
O2 Na3 O3 170.59(10) . 3_556 ?
O12 Na3 O3 95.17(10) 4_456 3_556 ?
O7 Na3 O11 82.02(10) 3_556 2_565 ?
O2 Na3 O11 84.93(10) . 2_565 ?
O12 Na3 O11 142.06(11) 4_456 2_565 ?
O3 Na3 O11 104.47(10) 3_556 2_565 ?
O7 Na3 O4 173.10(10) 3_556 . ?
O2 Na3 O4 55.94(7) . . ?
O12 Na3 O4 92.47(9) 4_456 . ?
O3 Na3 O4 119.74(9) 3_556 . ?
O11 Na3 O4 104.86(10) 2_565 . ?
O7 Na3 O12 96.39(8) 3_556 2_565 ?
O2 Na3 O12 112.79(9) . 2_565 ?
O12 Na3 O12 167.82(8) 4_456 2_565 ?
O3 Na3 O12 74.12(8) 3_556 2_565 ?
O11 Na3 O12 48.78(9) 2_565 2_565 ?
O4 Na3 O12 88.03(8) . 2_565 ?
O7 Na3 C 85.81(9) 3_556 2_565 ?
O2 Na3 C 102.48(10) . 2_565 ?
O12 Na3 C 164.42(11) 4_456 2_565 ?
O3 Na3 C 86.34(10) 3_556 2_565 ?
O11 Na3 C 24.87(9) 2_565 2_565 ?
O4 Na3 C 100.25(10) . 2_565 ?
O12 Na3 C 24.39(9) 2_565 2_565 ?
O7 Na3 B3 28.51(8) 3_556 3_556 ?
O2 Na3 B3 154.73(10) . 3_556 ?
O12 Na3 B3 93.11(10) 4_456 3_556 ?
O3 Na3 B3 29.21(8) 3_556 3_556 ?
O11 Na3 B3 89.01(11) 2_565 3_556 ?
O4 Na3 B3 148.89(10) . 3_556 ?
O12 Na3 B3 80.39(9) 2_565 3_556 ?
C Na3 B3 80.64(10) 2_565 3_556 ?
O7 Na3 B2 152.42(10) 3_556 . ?
O2 Na3 B2 28.14(8) . . ?
O12 Na3 B2 80.47(10) 4_456 . ?
O3 Na3 B2 145.89(10) 3_556 . ?
O11 Na3 B2 99.04(11) 2_565 . ?
O4 Na3 B2 28.29(8) . . ?
O12 Na3 B2 105.01(10) 2_565 . ?
C Na3 B2 106.78(11) 2_565 . ?
B3 Na3 B2 171.94(12) 3_556 . ?
O7 Na3 B1 104.71(9) 3_556 . ?
O2 Na3 B1 24.81(8) . . ?
O12 Na3 B1 58.04(9) 4_456 . ?
O3 Na3 B1 151.12(10) 3_556 . ?
O11 Na3 B1 93.48(10) 2_565 . ?
O4 Na3 B1 75.65(8) . . ?
O12 Na3 B1 133.55(10) 2_565 . ?
C Na3 B1 116.44(11) 2_565 . ?
B3 Na3 B1 132.11(10) 3_556 . ?
B2 Na3 B1 47.74(8) . . ?
O7 Na3 Na1 111.51(8) 3_556 2_565 ?
O2 Na3 Na1 42.91(6) . 2_565 ?
O12 Na3 Na1 115.49(9) 4_456 2_565 ?
O3 Na3 Na1 146.33(8) 3_556 2_565 ?
O11 Na3 Na1 42.43(8) 2_565 2_565 ?
O4 Na3 Na1 74.64(6) . 2_565 ?
O12 Na3 Na1 76.37(7) 2_565 2_565 ?
C Na3 Na1 60.37(8) 2_565 2_565 ?
B3 Na3 Na1 129.06(9) 3_556 2_565 ?
B2 Na3 Na1 58.71(8) . 2_565 ?
B1 Na3 Na1 57.51(7) . 2_565 ?
O1 B1 O3 120.6(3) . . ?
O1 B1 O2 118.7(3) . . ?
O3 B1 O2 120.6(2) . . ?
O1 B1 Na1 94.79(19) . 4_556 ?
O3 B1 Na1 49.36(15) . 4_556 ?
O2 B1 Na1 124.3(2) . 4_556 ?
O1 B1 Na3 88.09(18) . . ?
O3 B1 Na3 134.5(2) . . ?
O2 B1 Na3 48.20(15) . . ?
Na1 B1 Na3 172.02(13) 4_556 . ?
O1 B1 Na1 85.76(19) . 2_565 ?
O3 B1 Na1 142.3(2) . 2_565 ?
O2 B1 Na1 41.98(14) . 2_565 ?
Na1 B1 Na1 106.92(10) 4_556 2_565 ?
Na3 B1 Na1 65.82(8) . 2_565 ?
O4 B2 O5 112.9(2) . . ?
O4 B2 O2 107.6(3) . . ?
O5 B2 O2 111.2(3) . . ?
O4 B2 O6 108.3(3) . . ?
O5 B2 O6 107.8(2) . . ?
O2 B2 O6 109.0(2) . . ?
O4 B2 Na3 56.49(14) . . ?
O5 B2 Na3 139.3(2) . . ?
O2 B2 Na3 52.34(16) . . ?
O6 B2 Na3 112.8(2) . . ?
O10 B3 O7 113.1(2) 4_556 . ?
O10 B3 O3 111.6(3) 4_556 . ?
O7 B3 O3 107.3(3) . . ?
O10 B3 O6 107.9(2) 4_556 . ?
O7 B3 O6 108.2(3) . . ?
O3 B3 O6 108.6(2) . . ?
O10 B3 Na3 142.2(2) 4_556 3_546 ?
O7 B3 Na3 53.62(14) . 3_546 ?
O3 B3 Na3 55.63(16) . 3_546 ?
O6 B3 Na3 109.88(19) . 3_546 ?
O10 B3 Na1 64.88(17) 4_556 4_556 ?
O7 B3 Na1 114.1(2) . 4_556 ?
O3 B3 Na1 48.67(16) . 4_556 ?
O6 B3 Na1 136.3(2) . 4_556 ?
Na3 B3 Na1 87.53(9) 3_546 4_556 ?
O5 B4 O8 122.5(3) 4_466 . ?
O5 B4 O4 115.1(3) 4_466 . ?
O8 B4 O4 122.3(3) . . ?
O5 B4 Na2 51.39(15) 4_466 1_565 ?
O8 B4 Na2 160.6(2) . 1_565 ?
O4 B4 Na2 66.24(16) . 1_565 ?
O5 B4 Na1 81.07(18) 4_466 3 ?
O8 B4 Na1 50.56(14) . 3 ?
O4 B4 Na1 143.9(2) . 3 ?
Na2 B4 Na1 111.50(12) 1_565 3 ?
O1 B5 O9 111.0(3) 2_564 . ?
O1 B5 O8 111.4(3) 2_564 . ?
O9 B5 O8 109.5(2) . . ?
O1 B5 O6 108.1(2) 2_564 . ?
O9 B5 O6 108.8(2) . . ?
O8 B5 O6 108.0(2) . . ?
O10 B6 O9 122.5(3) . . ?
O10 B6 O7 114.9(3) . . ?
O9 B6 O7 122.3(3) . . ?
O10 B6 Na1 73.51(19) . . ?
O9 B6 Na1 64.35(16) . . ?
O7 B6 Na1 133.3(2) . . ?
O10 B6 Na2 56.43(16) . . ?
O9 B6 Na2 159.9(3) . . ?
O7 B6 Na2 60.99(15) . . ?
Na1 B6 Na2 98.46(12) . . ?
O12 C O11 128.2(4) . . ?
O12 C Na3 70.6(2) . 2_564 ?
O11 C Na3 59.8(2) . 2_564 ?
O12 C H0A 115.9 . . ?
O11 C H0A 115.9 . . ?
Na3 C H0A 162.8 2_564 . ?
B1 O1 B5 130.4(2) . 2_565 ?
B1 O1 Na2 110.50(18) . 3_556 ?
B5 O1 Na2 118.99(16) 2_565 3_556 ?
B1 O2 B2 124.1(2) . . ?
B1 O2 Na1 114.78(19) . 2_565 ?
B2 O2 Na1 112.6(2) . 2_565 ?
B1 O2 Na3 106.99(19) . . ?
B2 O2 Na3 99.5(2) . . ?
Na1 O2 Na3 91.56(8) 2_565 . ?
B1 O3 B3 123.6(2) . . ?
B1 O3 Na1 104.91(19) . 4_556 ?
B3 O3 Na1 103.8(2) . 4_556 ?
B1 O3 Na3 110.68(19) . 3_546 ?
B3 O3 Na3 95.2(2) . 3_546 ?
Na1 O3 Na3 119.56(9) 4_556 3_546 ?
B4 O4 B2 121.8(2) . . ?
B4 O4 Na3 122.41(18) . . ?
B2 O4 Na3 95.22(16) . . ?
B4 O4 Na2 86.63(19) . 1_565 ?
B2 O4 Na2 144.50(19) . 1_565 ?
Na3 O4 Na2 84.50(8) . 1_565 ?
B4 O5 B2 129.8(2) 4_566 . ?
B4 O5 Na2 102.62(19) 4_566 4_556 ?
B2 O5 Na2 127.56(18) . 4_556 ?
B2 O6 B3 119.3(2) . . ?
B2 O6 B5 117.8(2) . . ?
B3 O6 B5 117.3(2) . . ?
B6 O7 B3 122.4(2) . . ?
B6 O7 Na3 118.18(19) . 3_546 ?
B3 O7 Na3 97.86(17) . 3_546 ?
B6 O7 Na2 90.50(19) . . ?
B3 O7 Na2 135.75(19) . . ?
Na3 O7 Na2 89.62(8) 3_546 . ?
B4 O8 B5 123.7(3) . . ?
B4 O8 Na1 104.54(18) . 3 ?
B5 O8 Na1 118.45(16) . 3 ?
B6 O9 B5 122.9(3) . . ?
B6 O9 Na1 87.20(18) . . ?
B5 O9 Na1 118.67(18) . . ?
B6 O10 B3 135.4(3) . 4_456 ?
B6 O10 Na2 95.70(19) . . ?
B3 O10 Na2 128.47(18) 4_456 . ?
B6 O10 Na1 78.90(18) . . ?
B3 O10 Na1 87.59(18) 4_456 . ?
Na2 O10 Na1 113.00(10) . . ?
C O11 Na1 128.0(3) . . ?
C O11 Na3 95.3(2) . 2_564 ?
Na1 O11 Na3 89.68(12) . 2_564 ?
C O12 Na2 139.7(3) . 2_554 ?
C O12 Na3 114.6(3) . 4_556 ?
Na2 O12 Na3 93.38(10) 2_554 4_556 ?
C O12 Na3 85.0(2) . 2_564 ?
Na2 O12 Na3 88.29(10) 2_554 2_564 ?
Na3 O12 Na3 144.24(11) 4_556 2_564 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.077
