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

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Wei Liu'
_publ_contact_author_email       WEILIU@OUC.EDU.CN

_publ_section_title              
;
A novel polyoxochromium borophosphates
with new 6-membered ring crown-shaped clusters
;
loop_
_publ_author_name
'Wei Liu.'
'Lixin Cao.'
'Ge Su.'
'Yonggang Wang.'
'Lan Zhang.'

# Attachment 'cr.cif'

data_cr
_database_code_depnum_ccdc_archive 'CCDC 761288'
#TrackingRef 'cr.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B4 Cr8 H8 K5 Na11 O70 P12'
_chemical_formula_weight         2407.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cr Cr 0.3209 0.6236 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pmnn

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

_cell_length_a                   10.4633(9)
_cell_length_b                   15.0491(11)
_cell_length_c                   18.7214(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2947.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    479
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_correction_T_max  0.8923
_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  \w
_diffrn_measurement_method       ccd
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19921
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3581
_reflns_number_gt                3401
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+25.9734P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3581
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2031
_refine_ls_wR_factor_gt          0.2004
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.003
_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
Cr1 Cr 0.14060(8) 0.19801(6) 0.45810(5) 0.0172(3) Uani 1 1 d . . .
Cr2 Cr 0.14018(8) -0.10712(6) 0.36287(5) 0.0166(3) Uani 1 1 d . . .
P1 P 0.25541(12) 0.08096(10) 0.33433(7) 0.0176(3) Uani 1 1 d . . .
P2 P 0.25401(13) -0.29093(9) 0.40535(8) 0.0188(3) Uani 1 1 d . . .
P3 P 0.0000 0.32481(19) 0.34510(13) 0.0324(5) Uani 1 2 d S . .
P4 P 0.0000 -0.11460(14) 0.21209(11) 0.0206(4) Uani 1 2 d S . .
B1 B 0.0000 0.0736(5) 0.3536(4) 0.0146(15) Uani 1 2 d S . .
B2 B 0.0000 -0.2700(6) 0.4145(5) 0.0189(16) Uani 1 2 d S . .
Na1 Na 0.0000 0.0000 0.5000 0.0192(9) Uani 1 4 d S . .
O1 O 0.0000 -0.0209(3) 0.3711(3) 0.0167(10) Uani 1 2 d S . .
O2 O 0.0000 -0.1920(4) 0.3705(3) 0.0183(11) Uani 1 2 d S . .
O3 O 0.0000 0.2528(4) 0.5100(3) 0.0169(10) Uani 1 2 d S . .
O4 O 0.0000 0.1289(4) 0.4163(3) 0.0196(11) Uani 1 2 d S . .
O5 O 0.2680(4) -0.2068(3) 0.3587(2) 0.0217(8) Uani 1 1 d . . .
O6 O 0.1130(4) 0.0939(3) 0.3079(2) 0.0202(8) Uani 1 1 d . . .
O7 O 0.1640(4) 0.1028(3) 0.5317(2) 0.0189(8) Uani 1 1 d . . .
O8 O 0.3451(4) -0.3616(3) 0.3816(2) 0.0255(9) Uani 1 1 d . . .
O9 O 0.1126(4) -0.3272(3) 0.3949(2) 0.0203(8) Uani 1 1 d . . .
O10 O 0.1216(4) 0.2921(3) 0.3838(2) 0.0269(9) Uani 1 1 d . . .
O11 O 0.2760(4) 0.1377(3) 0.4007(2) 0.0291(10) Uani 1 1 d . . .
O12 O 0.3381(4) 0.1129(3) 0.2740(2) 0.0323(10) Uani 1 1 d . . .
O13 O 0.2699(4) 0.2688(3) 0.5143(2) 0.0220(8) Uani 1 1 d . . .
O14 O 0.2765(4) -0.0158(3) 0.3525(3) 0.0278(9) Uani 1 1 d . . .
O15 O 0.1228(4) -0.1123(3) 0.2575(2) 0.0284(10) Uani 1 1 d . . .
O16 O 0.0000 0.2901(7) 0.2690(4) 0.051(2) Uani 1 2 d S . .
O17 O 0.0000 0.4244(7) 0.3453(6) 0.066(3) Uani 1 2 d S . .
O18 O 0.0000 -0.2030(8) 0.1737(7) 0.082(4) Uani 1 2 d S . .
O19 O 0.0000 -0.0330(7) 0.1662(6) 0.070(3) Uani 1 2 d S . .
K1 K 0.0000 0.3940(3) 0.1573(3) 0.0555(14) Uani 0.899(16) 2 d SP . .
K2 K 0.2277(3) -0.50101(18) 0.33024(15) 0.0579(7) Uani 0.75 1 d P . .
K3 K 0.0000 0.448(3) 0.198(3) 0.064(19) Uani 0.101(16) 2 d SP . .
Na2A Na 0.0000 0.1407(8) 0.2080(4) 0.035(3) Uani 0.79(3) 2 d SP . .
Na2B Na 0.0000 0.093(3) 0.1880(13) 0.034(7) Uani 0.21(3) 2 d SP . .
Na3 Na 0.0000 -0.2913(4) 0.0547(3) 0.0501(12) Uani 1 2 d S . .
Na4 Na 0.2599(3) -0.2341(2) 0.22728(17) 0.0461(8) Uani 1 1 d . . .
Na5 Na 0.0000 -0.3170(4) 0.2732(3) 0.0603(14) Uani 1 2 d S . .
O20 O 0.0000 0.0503(4) 0.0642(3) 0.0204(11) Uani 1 2 d S . .
O21 O 0.0000 -0.3235(9) 0.1149(8) 0.086(4) Uani 1 2 d S . .
O22 O 0.0000 0.4253(15) 0.4831(11) 0.076(7) Uani 0.50 2 d SP . .
023 O 0.0000 -0.4106 0.3051 0.065(5) Uani 0.50 2 d SP . .
024 O 0.0000 -0.335(2) -0.0088(14) 0.086(8) Uani 0.50 2 d SP . .
O25 O 0.0000 0.1678(3) -0.0011(10) 0.092(6) Uiso 0.50 2 d SP . .
O26A O 0.258(3) -0.555(2) 0.4418(17) 0.078(10) Uiso 0.28(2) 1 d P . .
O26B O 0.142(3) -0.0753(17) 0.0440(14) 0.042(8) Uiso 0.22(2) 1 d P . .
H1 H 0.0000 0.4354 0.3965 0.050 Uiso 1 2 d S . .
H2 H 0.0000 0.3362 0.2389 0.050 Uiso 1 2 d S . .
H3 H 0.0000 -0.0338 0.1172 0.050 Uiso 1 2 d S . .
H4 H 0.0000 -0.1928 0.1208 0.050 Uiso 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0120(4) 0.0242(5) 0.0155(4) -0.0059(3) -0.0002(3) -0.0016(3)
Cr2 0.0114(4) 0.0206(5) 0.0178(4) -0.0028(3) 0.0009(3) 0.0007(3)
P1 0.0112(6) 0.0240(7) 0.0176(6) -0.0027(5) 0.0021(5) -0.0008(5)
P2 0.0154(7) 0.0225(7) 0.0185(7) -0.0053(5) 0.0019(5) 0.0052(5)
P3 0.0231(11) 0.0455(14) 0.0286(12) 0.0059(10) 0.000 0.000
P4 0.0204(10) 0.0246(10) 0.0168(9) 0.0017(7) 0.000 0.000
B1 0.007(3) 0.020(4) 0.017(4) -0.005(3) 0.000 0.000
B2 0.017(4) 0.023(4) 0.016(4) -0.001(3) 0.000 0.000
Na1 0.016(2) 0.023(2) 0.019(2) -0.0027(16) 0.000 0.000
O1 0.010(2) 0.021(3) 0.019(2) -0.003(2) 0.000 0.000
O2 0.014(2) 0.021(3) 0.021(3) -0.002(2) 0.000 0.000
O3 0.014(2) 0.020(2) 0.016(2) -0.006(2) 0.000 0.000
O4 0.012(2) 0.026(3) 0.020(3) -0.007(2) 0.000 0.000
O5 0.0183(19) 0.025(2) 0.0213(19) -0.0015(15) 0.0034(15) 0.0050(15)
O6 0.0126(17) 0.030(2) 0.0176(18) -0.0028(15) 0.0011(14) -0.0010(15)
O7 0.0123(17) 0.0234(19) 0.0212(18) -0.0032(14) -0.0002(14) -0.0022(14)
O8 0.021(2) 0.026(2) 0.029(2) -0.0050(17) 0.0047(17) 0.0088(16)
O9 0.0187(18) 0.0218(18) 0.0204(18) -0.0033(15) 0.0018(15) 0.0015(15)
O10 0.022(2) 0.039(2) 0.0200(19) 0.0028(17) -0.0002(16) -0.0048(18)
O11 0.0152(19) 0.044(3) 0.029(2) -0.0134(19) 0.0035(16) 0.0016(18)
O12 0.022(2) 0.051(3) 0.024(2) 0.0059(19) 0.0083(18) -0.0036(19)
O13 0.0175(18) 0.029(2) 0.0197(19) -0.0076(16) 0.0009(15) -0.0042(16)
O14 0.0149(19) 0.026(2) 0.042(2) 0.0011(18) -0.0036(18) -0.0025(16)
O15 0.020(2) 0.048(3) 0.0168(19) -0.0008(18) -0.0007(16) 0.0029(18)
O16 0.031(4) 0.097(7) 0.026(4) 0.004(4) 0.000 0.000
O17 0.055(6) 0.056(5) 0.087(7) 0.006(5) 0.000 0.000
O18 0.057(6) 0.092(8) 0.098(8) -0.079(7) 0.000 0.000
O19 0.034(4) 0.089(7) 0.086(7) 0.072(6) 0.000 0.000
K1 0.0248(13) 0.047(2) 0.095(3) 0.025(2) 0.000 0.000
K2 0.0761(19) 0.0500(13) 0.0476(13) -0.0033(11) -0.0098(13) -0.0099(13)
K3 0.028(12) 0.07(3) 0.09(3) 0.07(3) 0.000 0.000
Na2A 0.018(2) 0.068(7) 0.019(3) 0.004(4) 0.000 0.000
Na2B 0.039(11) 0.047(18) 0.017(9) -0.013(10) 0.000 0.000
Na3 0.032(2) 0.077(3) 0.042(2) 0.013(2) 0.000 0.000
Na4 0.058(2) 0.0354(15) 0.0445(17) -0.0061(13) 0.0181(15) 0.0010(14)
Na5 0.039(3) 0.091(4) 0.051(3) -0.014(3) 0.000 0.000
O20 0.024(3) 0.018(2) 0.019(3) -0.001(2) 0.000 0.000
O21 0.060(7) 0.084(8) 0.115(11) -0.014(8) 0.000 0.000
O22 0.110(18) 0.070(13) 0.048(11) 0.040(10) 0.000 0.000
023 0.063(12) 0.088(15) 0.044(10) 0.002(10) 0.000 0.000
024 0.034(10) 0.13(2) 0.094(17) -0.024(16) 0.000 0.000

_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
Cr1 O3 1.946(3) . ?
Cr1 O4 1.964(4) . ?
Cr1 O10 1.994(4) . ?
Cr1 O11 1.996(4) . ?
Cr1 O7 2.004(4) . ?
Cr1 O13 2.018(4) . ?
Cr2 O2 1.950(4) . ?
Cr2 O1 1.964(4) . ?
Cr2 O15 1.982(4) . ?
Cr2 O7 1.990(4) 3_556 ?
Cr2 O14 1.990(4) . ?
Cr2 O5 2.012(4) . ?
P1 O12 1.502(4) . ?
P1 O14 1.512(4) . ?
P1 O11 1.523(4) . ?
P1 O6 1.582(4) . ?
P2 O8 1.496(4) . ?
P2 O5 1.545(4) . ?
P2 O13 1.550(4) 3_556 ?
P2 O9 1.590(4) . ?
P3 O17 1.498(10) . ?
P3 O16 1.518(8) . ?
P3 O10 1.545(5) . ?
P3 O10 1.545(5) 7 ?
P3 K1 3.667(5) . ?
P4 O19 1.499(8) . ?
P4 O18 1.511(9) . ?
P4 O15 1.541(4) . ?
P4 O15 1.541(4) 7 ?
B1 O4 1.440(9) . ?
B1 O1 1.460(10) . ?
B1 O6 1.492(6) 7 ?
B1 O6 1.492(6) . ?
B2 O2 1.435(10) . ?
B2 O3 1.438(10) 5_556 ?
B2 O9 1.504(7) 7 ?
B2 O9 1.504(7) . ?
Na1 O7 2.385(4) 5_556 ?
Na1 O7 2.385(4) . ?
Na1 O7 2.385(4) 3_556 ?
Na1 O7 2.385(4) 7 ?
Na1 O1 2.433(5) . ?
Na1 O1 2.433(5) 5_556 ?
Na1 O4 2.494(6) . ?
Na1 O4 2.494(6) 5_556 ?

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
O3 Cr1 O4 81.78(17) . . ?
O3 Cr1 O10 88.4(2) . . ?
O4 Cr1 O10 91.3(2) . . ?
O3 Cr1 O11 176.10(17) . . ?
O4 Cr1 O11 94.37(18) . . ?
O10 Cr1 O11 91.0(2) . . ?
O3 Cr1 O7 93.0(2) . . ?
O4 Cr1 O7 89.2(2) . . ?
O10 Cr1 O7 178.57(18) . . ?
O11 Cr1 O7 87.64(18) . . ?
O3 Cr1 O13 91.30(16) . . ?
O4 Cr1 O13 171.64(19) . . ?
O10 Cr1 O13 93.18(18) . . ?
O11 Cr1 O13 92.58(17) . . ?
O7 Cr1 O13 86.41(17) . . ?
O2 Cr2 O1 82.23(18) . . ?
O2 Cr2 O15 88.7(2) . . ?
O1 Cr2 O15 92.1(2) . . ?
O2 Cr2 O7 92.5(2) . 3_556 ?
O1 Cr2 O7 89.63(19) . 3_556 ?
O15 Cr2 O7 178.05(17) . 3_556 ?
O2 Cr2 O14 176.80(18) . . ?
O1 Cr2 O14 95.00(17) . . ?
O15 Cr2 O14 89.8(2) . . ?
O7 Cr2 O14 89.10(18) 3_556 . ?
O2 Cr2 O5 90.84(17) . . ?
O1 Cr2 O5 172.83(18) . . ?
O15 Cr2 O5 89.60(18) . . ?
O7 Cr2 O5 88.85(16) 3_556 . ?
O14 Cr2 O5 91.99(18) . . ?
O12 P1 O14 113.2(3) . . ?
O12 P1 O11 110.7(3) . . ?
O14 P1 O11 109.6(3) . . ?
O12 P1 O6 105.5(2) . . ?
O14 P1 O6 109.1(2) . . ?
O11 P1 O6 108.6(2) . . ?
O8 P2 O5 110.7(2) . . ?
O8 P2 O13 111.9(2) . 3_556 ?
O5 P2 O13 111.3(2) . 3_556 ?
O8 P2 O9 108.2(2) . . ?
O5 P2 O9 107.5(2) . . ?
O13 P2 O9 107.0(2) 3_556 . ?
O17 P3 O16 110.2(6) . . ?
O17 P3 O10 108.5(3) . . ?
O16 P3 O10 109.3(3) . . ?
O17 P3 O10 108.5(3) . 7 ?
O16 P3 O10 109.3(3) . 7 ?
O10 P3 O10 110.9(3) . 7 ?
O19 P4 O18 116.6(8) . . ?
O19 P4 O15 107.4(3) . . ?
O18 P4 O15 106.4(3) . . ?
O19 P4 O15 107.4(3) . 7 ?
O18 P4 O15 106.4(3) . 7 ?
O15 P4 O15 112.9(3) . 7 ?
O4 B1 O1 112.3(6) . . ?
O4 B1 O6 110.4(4) . 7 ?
O1 B1 O6 109.2(4) . 7 ?
O4 B1 O6 110.4(4) . . ?
O1 B1 O6 109.2(4) . . ?
O6 B1 O6 104.9(6) 7 . ?
O2 B2 O3 114.6(7) . 5_556 ?
O2 B2 O9 109.2(4) . 7 ?
O3 B2 O9 110.0(4) 5_556 7 ?
O2 B2 O9 109.2(4) . . ?
O3 B2 O9 110.0(4) 5_556 . ?
O9 B2 O9 103.1(6) 7 . ?
O7 Na1 O7 180.00(19) 5_556 . ?
O7 Na1 O7 92.00(19) 5_556 3_556 ?
O7 Na1 O7 88.00(19) . 3_556 ?
O7 Na1 O7 88.00(19) 5_556 7 ?
O7 Na1 O7 92.00(19) . 7 ?
O7 Na1 O7 180.000(1) 3_556 7 ?
O7 Na1 O1 70.66(12) 5_556 . ?
O7 Na1 O1 109.34(12) . . ?
O7 Na1 O1 70.66(12) 3_556 . ?
O7 Na1 O1 109.34(12) 7 . ?
O7 Na1 O1 109.34(12) 5_556 5_556 ?
O7 Na1 O1 70.66(12) . 5_556 ?
O7 Na1 O1 109.34(12) 3_556 5_556 ?
O7 Na1 O1 70.66(12) 7 5_556 ?
O1 Na1 O1 180.0 . 5_556 ?
O7 Na1 O4 110.35(12) 5_556 . ?
O7 Na1 O4 69.65(12) . . ?
O7 Na1 O4 110.35(12) 3_556 . ?
O7 Na1 O4 69.65(12) 7 . ?
O1 Na1 O4 58.51(18) . . ?
O1 Na1 O4 121.49(18) 5_556 . ?
O7 Na1 O4 69.65(12) 5_556 5_556 ?
O7 Na1 O4 110.35(12) . 5_556 ?
O7 Na1 O4 69.65(12) 3_556 5_556 ?
O7 Na1 O4 110.35(12) 7 5_556 ?
O1 Na1 O4 121.49(18) . 5_556 ?
O1 Na1 O4 58.51(18) 5_556 5_556 ?
O4 Na1 O4 180.0 . 5_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.230