# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Huan Zhang'
'Enbo Wang'
'Ying Lu'
D.Volkmer
'Zhi-Ming Zhang'
'Hai Fu'
D.Denysenko
_publ_contact_author_email       zhangh840@nenu.edu.cn

data_lu1
_database_code_depnum_ccdc_archive 'CCDC 854446'
#TrackingRef '- LU1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            H2Na4(Cu12(OH)6(pz)6(BTC)6)23H2O
_chemical_melting_point          ?
_chemical_formula_moiety         'Na, Cu, C9H3O6, C3H3N2, H2O'
_chemical_formula_sum            'C72 H90 Cu12 N12 Na4 O65'
_chemical_formula_weight         3018.00

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'
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'
Cu Cu 0.3201 1.2651 '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           Cubic
_symmetry_space_group_name_H-M   Pa-3

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

_cell_length_a                   24.3984(7)
_cell_length_b                   24.3984(7)
_cell_length_c                   24.3984(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14523.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    70577
_cell_measurement_theta_min      1.45
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5594
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70247
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4252
_reflns_number_gt                3431
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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.
During the refinement, the command 'omit-3 50' was used to omit the weak
reflections above 50 degree. In the structure, all three Na+ ions are
disordered. Na1 center and its five coordinated water molecules
(O1W to O5W) are three-fold disordered in three positions with 1/3
occupancy for each. Na2 center is six-fold disordered in six positions
with 1/6 occupancy for each. Na3 center is also disordered with 1/6
occupancy. During the refinement, all the non-H atoms on host MOF are
refinement anisotropically as well as the three Na cations. The solvent
water molecules with relatively high Ueq values are just isotropically
refined. The difference of Ueq between O(MOF) and O(H2O) are mainly due to
their different coordination environments.
In the final refinement, only three Na positions and seven H2O positions
are exactly assigned from the difference Fourier maps. The determination
of Na positions are based on the coordination environment of Na cations,
together with the elemental analysis. Furthermore, based on the charge-
balance consideration and the acidic reaction environment, another H+ were
directly included in the molecular formula in order to balance the two
extra negative charges.
The SQUEEZE program was used to estimate the solvent accessible voids
and rest possible solvent molecules in the structure. Based on the
calculation result, elemental analysis and TG analysis, another 9 H2O
was added directly in the final molecular formula.
The highest residual peak (1.111 eA^-3) is close to Na2 center with the
distance of 0.96 A and featureless.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 127.2 36.1
2 0.000 0.500 1.000 127.2 36.1
3 0.145 0.145 0.145 245.5 32.0
4 0.145 0.355 0.645 245.5 32.7
5 0.041 0.041 0.041 7.0 0.7
6 0.041 0.459 0.541 7.1 0.5
7 0.212 0.712 0.788 16.8 -1.2
8 0.212 0.788 0.288 16.8 -1.3
9 0.355 0.645 0.145 245.4 32.0
10 0.355 0.855 0.645 245.3 32.7
11 0.288 0.212 0.788 16.8 -1.2
12 0.288 0.288 0.288 16.8 -1.3
13 0.500 0.500 0.500 127.2 35.5
14 0.500 1.000 0.000 127.2 36.1
15 0.459 0.541 0.041 7.2 0.6
16 0.459 0.959 0.541 7.3 0.5
17 0.645 0.145 0.355 245.4 32.8
18 0.645 0.355 0.855 245.4 33.4
19 0.541 0.041 0.459 7.0 0.7
20 0.541 0.459 0.959 7.2 0.6
21 0.712 0.712 0.712 16.8 -1.1
22 0.712 0.788 0.212 16.8 -1.2
23 0.855 0.645 0.355 245.3 32.7
24 0.855 0.855 0.855 245.2 34.0
25 0.788 0.212 0.712 16.8 -1.1
26 0.788 0.288 0.212 16.8 -1.2
27 0.959 0.541 0.459 7.2 0.7
28 0.959 0.959 0.959 7.4 0.5
_platon_squeeze_details          
;
;

_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^)+(0.0344P)^2^+120.8435P] 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         4252
_refine_ls_number_parameters     262
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.083
_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
Cu1 Cu 0.78169(3) 0.10923(3) 0.06471(3) 0.0267(2) Uani 1 1 d D . .
Cu2 Cu 0.80254(3) 0.00803(3) 0.15265(3) 0.0271(2) Uani 1 1 d D . .
O1 O 0.80422(17) 0.10490(16) -0.01226(15) 0.0291(9) Uani 1 1 d . . .
O2 O 0.7264(2) 0.0627(3) -0.0287(2) 0.0674(18) Uani 1 1 d . . .
O3 O 0.93839(16) 0.13081(17) -0.16429(17) 0.0311(9) Uani 1 1 d . . .
O4 O 0.73521(18) 0.0266(2) -0.28437(18) 0.0431(12) Uani 1 1 d . . .
O5 O 0.9176(2) 0.1010(3) -0.2471(2) 0.0703(18) Uani 1 1 d . . .
O6 O 0.66735(17) 0.04946(18) -0.22713(17) 0.0366(10) Uani 1 1 d . . .
O7 O 0.81379(19) 0.04013(17) 0.08234(17) 0.0366(11) Uani 1 1 d D . .
H7D H 0.829(2) 0.0217(13) 0.0573(10) 0.044 Uiso 1 1 d D . .
N1 N 0.7791(2) 0.0794(2) 0.1789(2) 0.0371(13) Uani 1 1 d . . .
N2 N 0.7705(2) 0.1211(2) 0.1431(2) 0.0381(13) Uani 1 1 d . . .
C1 C 0.7849(2) 0.0803(2) -0.1044(2) 0.0291(13) Uani 1 1 d . . .
C2 C 0.7700(3) 0.0823(3) -0.0441(3) 0.0342(14) Uani 1 1 d . . .
C3 C 0.8502(2) 0.0920(3) -0.1774(2) 0.0313(14) Uani 1 1 d . . .
C4 C 0.8371(2) 0.0953(2) -0.1223(2) 0.0303(13) Uani 1 1 d . . .
H4A H 0.8630 0.1076 -0.0973 0.036 Uiso 1 1 calc R . .
C5 C 0.7459(2) 0.0630(2) -0.1423(2) 0.0304(13) Uani 1 1 d . . .
H5A H 0.7109 0.0535 -0.1306 0.036 Uiso 1 1 calc R . .
C12 C 0.7591(2) 0.0599(2) -0.1975(2) 0.0289(13) Uani 1 1 d . . .
C11 C 0.7174(3) 0.0437(2) -0.2394(2) 0.0309(14) Uani 1 1 d . . .
C10 C 0.8112(2) 0.0737(3) -0.2147(2) 0.0333(14) Uani 1 1 d . . .
H10A H 0.8202 0.0708 -0.2517 0.040 Uiso 1 1 calc R . .
C9 C 0.9056(3) 0.1088(3) -0.1979(3) 0.0375(15) Uani 1 1 d . . .
C8 C 0.7610(4) 0.1661(3) 0.1727(3) 0.066(3) Uani 1 1 d . . .
H8A H 0.7530 0.2004 0.1580 0.079 Uiso 1 1 calc R . .
C7 C 0.7757(4) 0.1003(4) 0.2299(3) 0.063(2) Uani 1 1 d . . .
H7A H 0.7803 0.0802 0.2619 0.075 Uiso 1 1 calc R . .
C6 C 0.7645(5) 0.1549(4) 0.2280(3) 0.077(3) Uani 1 1 d . . .
H6A H 0.7603 0.1791 0.2572 0.092 Uiso 1 1 calc R . .
Na1 Na 0.9244(5) 0.0772(6) -0.3384(5) 0.090(4) Uani 0.33 1 d PU . .
O1W O 0.8435(15) 0.0132(15) -0.3476(15) 0.171(8) Uiso 0.33 1 d PU . .
O2W O 0.8571(6) 0.1429(6) -0.3571(6) 0.201(7) Uiso 1 3 d SU . .
O3W O 0.9349(6) 0.0651(6) -0.4349(6) 0.223(7) Uiso 1 3 d SU . .
O4W O 0.9449(17) -0.0109(17) -0.2980(17) 0.198(11) Uiso 0.33 1 d PU . .
O5W O 1.0179(19) 0.0627(19) -0.3264(19) 0.222(10) Uiso 0.33 1 d PU . .
Na2 Na 0.9357(9) -0.0172(10) 0.0807(10) 0.076(6) Uani 0.17 1 d PU . .
Na3 Na 1.0996(11) 0.1004(13) -0.3598(11) 0.103(8) Uani 0.17 1 d PU . .
O7W O 0.6294(15) -0.0457(15) -0.1265(15) 0.172(13) Uiso 0.33 1 d P . .
O8W O 0.8474(12) -0.0372(12) -0.0130(13) 0.139(10) Uiso 0.33 1 d P . .

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
Cu1 0.0352(4) 0.0217(4) 0.0231(4) 0.0009(3) 0.0035(3) 0.0055(3)
Cu2 0.0317(4) 0.0246(4) 0.0249(4) 0.0050(3) 0.0042(3) 0.0019(3)
O1 0.036(2) 0.031(2) 0.020(2) -0.0018(17) -0.0048(18) 0.0010(19)
O2 0.054(3) 0.107(5) 0.040(3) -0.011(3) 0.011(3) -0.040(3)
O3 0.022(2) 0.038(2) 0.033(2) -0.0066(19) -0.0037(18) -0.0005(18)
O4 0.036(3) 0.058(3) 0.035(3) -0.021(2) -0.006(2) -0.005(2)
O5 0.047(3) 0.126(5) 0.038(3) -0.031(3) 0.013(2) -0.028(3)
O6 0.027(2) 0.048(3) 0.035(2) -0.003(2) -0.0073(19) 0.002(2)
O7 0.056(3) 0.026(2) 0.028(2) 0.0037(18) 0.013(2) 0.013(2)
N1 0.049(3) 0.037(3) 0.026(3) 0.000(2) 0.007(2) 0.009(3)
N2 0.054(4) 0.032(3) 0.028(3) -0.001(2) 0.008(3) 0.011(3)
C1 0.030(3) 0.034(3) 0.024(3) -0.005(3) 0.000(3) -0.002(3)
C2 0.036(4) 0.038(4) 0.029(3) 0.001(3) 0.000(3) -0.002(3)
C3 0.023(3) 0.041(4) 0.030(3) -0.008(3) -0.004(3) 0.001(3)
C4 0.026(3) 0.035(3) 0.029(3) -0.007(3) -0.006(3) -0.004(3)
C5 0.026(3) 0.035(3) 0.029(3) -0.004(3) -0.002(3) -0.005(3)
C12 0.024(3) 0.031(3) 0.032(3) -0.006(3) -0.006(3) -0.001(3)
C11 0.036(4) 0.025(3) 0.031(3) -0.003(3) -0.011(3) 0.000(3)
C10 0.030(3) 0.045(4) 0.025(3) -0.011(3) -0.003(3) -0.001(3)
C9 0.032(3) 0.047(4) 0.033(4) -0.009(3) 0.001(3) -0.002(3)
C8 0.117(8) 0.038(4) 0.043(4) -0.009(4) 0.005(5) 0.032(5)
C7 0.092(7) 0.071(6) 0.025(4) -0.001(4) 0.011(4) 0.028(5)
C6 0.136(9) 0.059(5) 0.036(4) -0.017(4) 0.000(5) 0.042(6)
Na1 0.088(7) 0.124(8) 0.057(6) -0.020(6) 0.001(5) 0.015(6)
Na2 0.066(9) 0.083(10) 0.080(9) 0.020(8) 0.009(8) 0.007(8)
Na3 0.095(11) 0.129(12) 0.086(11) 0.008(9) -0.009(8) 0.021(9)

_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
Cu1 O7 1.908(4) . ?
Cu1 N2 1.953(5) . ?
Cu1 O1 1.960(4) . ?
Cu1 O6 1.980(4) 18_655 ?
Cu1 Na3 3.57(3) 5_645 ?
Cu2 O7 1.906(4) . ?
Cu2 N1 1.942(5) . ?
Cu2 O3 1.956(4) 5_645 ?
Cu2 O4 1.981(4) 2_655 ?
O1 C2 1.266(7) . ?
O2 C2 1.225(8) . ?
O3 C9 1.266(7) . ?
O3 Cu2 1.956(4) 9_654 ?
O3 Na2 2.94(2) 9_654 ?
O4 C11 1.253(7) . ?
O4 Cu2 1.981(4) 2_654 ?
O5 C9 1.250(8) . ?
O5 Na1 2.306(12) . ?
O6 C11 1.265(7) . ?
O6 Cu1 1.980(4) 24_656 ?
O6 Na3 2.96(3) 14 ?
N1 C7 1.346(9) . ?
N1 N2 1.358(7) . ?
N2 C8 1.335(8) . ?
C1 C5 1.392(8) . ?
C1 C4 1.395(8) . ?
C1 C2 1.517(8) . ?
C3 C4 1.384(8) . ?
C3 C10 1.392(8) . ?
C3 C9 1.497(9) . ?
C5 C12 1.386(8) . ?
C12 C10 1.380(8) . ?
C12 C11 1.495(8) . ?
C8 C6 1.378(11) . ?
C7 C6 1.362(11) . ?
Na1 O5W 2.33(5) . ?
Na1 O2W 2.34(2) . ?
Na1 O1W 2.39(4) 10_655 ?
Na1 O3W 2.39(2) . ?
Na1 O4W 2.41(4) . ?
Na1 O1W 2.53(4) . ?
Na1 Na1 2.94(2) 7_564 ?
Na1 Na1 2.94(2) 10_655 ?
O1W Na1 2.39(4) 7_564 ?
O2W Na1 2.34(2) 10_655 ?
O2W Na1 2.34(2) 7_564 ?
O3W Na1 2.39(2) 10_655 ?
O3W Na1 2.39(2) 7_564 ?
O5W Na3 2.34(5) . ?
Na2 Na2 2.55(2) 21_656 ?
Na2 Na2 2.55(2) 17_665 ?
Na2 O3 2.94(2) 5_645 ?
Na3 O7W 2.50(4) 8_644 ?
Na3 O6 2.96(3) 14_655 ?
Na3 Cu1 3.57(3) 9_654 ?
O7W Na3 2.50(4) 11_546 ?

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
O7 Cu1 N2 88.18(19) . . ?
O7 Cu1 O1 93.06(17) . . ?
N2 Cu1 O1 170.2(2) . . ?
O7 Cu1 O6 162.0(2) . 18_655 ?
N2 Cu1 O6 89.0(2) . 18_655 ?
O1 Cu1 O6 92.70(18) . 18_655 ?
O7 Cu1 Na3 106.5(5) . 5_645 ?
N2 Cu1 Na3 68.6(5) . 5_645 ?
O1 Cu1 Na3 120.1(5) . 5_645 ?
O6 Cu1 Na3 56.1(5) 18_655 5_645 ?
O7 Cu2 N1 88.32(19) . . ?
O7 Cu2 O3 92.99(17) . 5_645 ?
N1 Cu2 O3 172.2(2) . 5_645 ?
O7 Cu2 O4 160.2(2) . 2_655 ?
N1 Cu2 O4 89.4(2) . 2_655 ?
O3 Cu2 O4 91.90(19) 5_645 2_655 ?
C2 O1 Cu1 115.2(4) . . ?
C9 O3 Cu2 113.4(4) . 9_654 ?
C9 O3 Na2 126.5(6) . 9_654 ?
Cu2 O3 Na2 97.9(5) 9_654 9_654 ?
C11 O4 Cu2 131.4(4) . 2_654 ?
C9 O5 Na1 169.1(6) . . ?
C11 O6 Cu1 123.6(4) . 24_656 ?
C11 O6 Na3 138.9(7) . 14 ?
Cu1 O6 Na3 90.2(6) 24_656 14 ?
Cu2 O7 Cu1 120.5(2) . . ?
C7 N1 N2 107.6(6) . . ?
C7 N1 Cu2 131.4(5) . . ?
N2 N1 Cu2 120.4(4) . . ?
C8 N2 N1 107.1(5) . . ?
C8 N2 Cu1 132.6(5) . . ?
N1 N2 Cu1 119.8(4) . . ?
C5 C1 C4 119.6(5) . . ?
C5 C1 C2 119.4(5) . . ?
C4 C1 C2 121.0(5) . . ?
O2 C2 O1 123.8(6) . . ?
O2 C2 C1 119.4(6) . . ?
O1 C2 C1 116.8(5) . . ?
C4 C3 C10 119.7(6) . . ?
C4 C3 C9 121.2(5) . . ?
C10 C3 C9 119.1(6) . . ?
C3 C4 C1 120.1(5) . . ?
C12 C5 C1 120.2(6) . . ?
C10 C12 C5 119.8(5) . . ?
C10 C12 C11 118.8(5) . . ?
C5 C12 C11 121.4(5) . . ?
O4 C11 O6 125.3(5) . . ?
O4 C11 C12 116.9(6) . . ?
O6 C11 C12 117.8(5) . . ?
C12 C10 C3 120.6(6) . . ?
O5 C9 O3 122.6(6) . . ?
O5 C9 C3 119.4(6) . . ?
O3 C9 C3 118.0(5) . . ?
N2 C8 C6 110.9(7) . . ?
N1 C7 C6 110.6(7) . . ?
C7 C6 C8 103.9(7) . . ?
O5 Na1 O5W 89.3(12) . . ?
O5 Na1 O2W 88.0(6) . . ?
O5W Na1 O2W 144.8(13) . . ?
O5 Na1 O1W 84.5(10) . 10_655 ?
O5W Na1 O1W 59.9(14) . 10_655 ?
O2W Na1 O1W 84.9(10) . 10_655 ?
O5 Na1 O3W 172.3(8) . . ?
O5W Na1 O3W 90.1(13) . . ?
O2W Na1 O3W 88.1(8) . . ?
O1W Na1 O3W 88.6(10) 10_655 . ?
O5 Na1 O4W 81.2(11) . . ?
O5W Na1 O4W 67.1(15) . . ?
O2W Na1 O4W 146.5(12) . . ?
O1W Na1 O4W 125.0(14) 10_655 . ?
O3W Na1 O4W 105.7(12) . . ?
O5 Na1 O1W 100.7(10) . . ?
O5W Na1 O1W 133.1(16) . . ?
O2W Na1 O1W 81.8(9) . . ?
O1W Na1 O1W 165.5(13) 10_655 . ?
O3W Na1 O1W 85.3(9) . . ?
O4W Na1 O1W 69.4(13) . . ?
O5 Na1 Na1 128.8(4) . 7_564 ?
O5W Na1 Na1 141.8(12) . 7_564 ?
O2W Na1 Na1 51.1(4) . 7_564 ?
O1W Na1 Na1 115.4(10) 10_655 7_564 ?
O3W Na1 Na1 51.9(4) . 7_564 ?
O4W Na1 Na1 114.9(12) . 7_564 ?
O1W Na1 Na1 51.0(9) . 7_564 ?
O5 Na1 Na1 120.7(6) . 10_655 ?
O5W Na1 Na1 102.1(13) . 10_655 ?
O2W Na1 Na1 51.1(4) . 10_655 ?
O1W Na1 Na1 55.4(10) 10_655 10_655 ?
O3W Na1 Na1 51.9(4) . 10_655 ?
O4W Na1 Na1 156.4(10) . 10_655 ?
O1W Na1 Na1 111.0(9) . 10_655 ?
Na1 Na1 Na1 60.000(1) 7_564 10_655 ?
Na1 O1W Na1 73.5(12) 7_564 . ?
Na1 O2W Na1 77.9(8) 10_655 7_564 ?
Na1 O2W Na1 77.9(8) 10_655 . ?
Na1 O2W Na1 77.9(8) 7_564 . ?
Na1 O3W Na1 76.1(9) 10_655 . ?
Na1 O3W Na1 76.1(9) 10_655 7_564 ?
Na1 O3W Na1 76.1(9) . 7_564 ?
Na1 O5W Na3 137(2) . . ?
Na2 Na2 Na2 119.99(3) 21_656 17_665 ?
Na2 Na2 O3 119.3(11) 21_656 5_645 ?
Na2 Na2 O3 114.2(10) 17_665 5_645 ?
O5W Na3 O7W 131.0(18) . 8_644 ?
O5W Na3 O6 93.5(15) . 14_655 ?
O7W Na3 O6 129.2(14) 8_644 14_655 ?
O5W Na3 Cu1 67.9(13) . 9_654 ?
O7W Na3 Cu1 160.8(14) 8_644 9_654 ?
O6 Na3 Cu1 33.7(3) 14_655 9_654 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.135