# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 884411'
#TrackingRef '1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H10 Co2 N5 Na O9'
_chemical_formula_weight         545.13
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'
Co Co 0.3494 0.9721 '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           Tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
_cell_length_a                   10.4573(15)
_cell_length_b                   10.4573(15)
_cell_length_c                   17.728(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1938.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            red
_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    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_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            17126
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1722
_reflns_number_gt                1665
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.0126P)^2^+2.4459P] 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    constr
_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   0.03(3)
_refine_ls_number_reflns         1722
_refine_ls_number_parameters     154
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.002
_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
Co1 Co 0.94199(5) 0.71321(5) 0.81889(3) 0.02007(13) Uani 1 1 d . . .
O3 O 1.0517(2) 0.6612(2) 0.71924(13) 0.0230(6) Uani 1 1 d . . .
C7 C 0.9920(4) 0.6629(4) 0.65765(18) 0.0233(8) Uani 1 1 d . . .
N1 N 0.8163(3) 0.7350(3) 0.73144(15) 0.0209(7) Uani 1 1 d . . .
C2 C 0.6998(4) 0.7801(5) 0.7445(2) 0.0332(10) Uani 1 1 d . . .
C1 C 0.6720(4) 0.7975(4) 0.8281(2) 0.0326(10) Uani 1 1 d . . .
C3 C 0.8554(3) 0.7095(5) 0.66188(19) 0.0301(10) Uani 1 1 d . . .
O2 O 0.7652(3) 0.7901(3) 0.87153(13) 0.0301(7) Uani 1 1 d . . .
N3 N 1.0514(4) 0.9486(4) 0.7500 0.0460(14) Uani 1 2 d S . .
N2 N 1.0093(4) 0.9061(4) 0.8064(2) 0.0545(12) Uani 1 1 d . . .
C6 C 0.6156(4) 0.8068(6) 0.6874(3) 0.0659(18) Uani 1 1 d . . .
H6A H 0.5354 0.8418 0.6970 0.061(15) Uiso 1 1 calc R . .
C4 C 0.7756(5) 0.7300(7) 0.6013(2) 0.072(2) Uani 1 1 d . . .
H4A H 0.8022 0.7110 0.5525 0.060(15) Uiso 1 1 calc R . .
C5 C 0.6553(5) 0.7793(8) 0.6145(3) 0.101(3) Uani 1 1 d . . .
H5A H 0.6003 0.7942 0.5742 0.090(19) Uiso 1 1 calc R . .
O1 O 0.5590(3) 0.8179(4) 0.84517(16) 0.0706(13) Uani 1 1 d . . .
O4 O 1.0320(3) 0.6325(3) 0.59345(13) 0.0302(7) Uani 1 1 d . . .
Na1 Na 1.2802(2) 0.7198(2) 0.7500 0.0446(6) Uani 1 2 d S . .
C8 C 1.5225(7) 0.4775(7) 0.7500 0.100(4) Uani 1 2 d S . .
H8A H 1.5757 0.4487 0.7907 0.120 Uiso 0.50 1 d PR . .
H8B H 1.4719 0.4088 0.7305 0.120 Uiso 0.50 1 d PR . .
H8C H 1.5753 0.5125 0.7107 0.120 Uiso 0.50 1 d PR . .
O5 O 1.4433(8) 0.5703(8) 0.7763(3) 0.067(2) Uani 0.50 1 d PU . .
H5 H 1.4587 0.5474 0.8214 0.081 Uiso 0.50 1 d PR . .
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
Co1 0.0151(3) 0.0314(3) 0.0137(2) 0.0017(2) 0.0001(2) -0.0013(2)
O3 0.0193(13) 0.0341(15) 0.0157(13) 0.0002(10) -0.0003(11) 0.0054(13)
C7 0.025(2) 0.030(2) 0.0147(18) 0.0034(16) 0.0039(16) -0.0006(17)
N1 0.0146(16) 0.035(2) 0.0134(15) 0.0053(13) 0.0016(12) 0.0029(15)
C2 0.019(2) 0.059(3) 0.0221(19) 0.015(2) 0.0083(17) 0.010(2)
C1 0.033(2) 0.043(3) 0.022(2) 0.014(2) 0.0108(19) 0.017(2)
C3 0.019(2) 0.056(3) 0.0152(19) 0.0053(19) -0.0009(15) 0.002(2)
O2 0.0308(16) 0.0425(17) 0.0170(13) 0.0007(13) 0.0036(12) 0.0105(15)
N3 0.035(2) 0.035(2) 0.067(4) -0.008(2) -0.008(2) -0.007(3)
N2 0.060(3) 0.048(3) 0.056(3) -0.016(2) 0.013(2) -0.022(2)
C6 0.022(2) 0.145(6) 0.031(3) 0.019(3) 0.001(2) 0.032(3)
C4 0.036(3) 0.166(7) 0.013(2) 0.001(3) -0.005(2) 0.024(4)
C5 0.036(3) 0.240(9) 0.026(3) 0.021(4) -0.010(2) 0.048(5)
O1 0.0361(18) 0.138(4) 0.0379(18) 0.041(2) 0.0253(16) 0.040(2)
O4 0.0287(17) 0.0450(18) 0.0170(14) -0.0011(12) 0.0044(11) 0.0044(13)
Na1 0.0557(10) 0.0557(10) 0.0224(12) 0.0066(8) 0.0066(8) 0.0001(16)
C8 0.098(6) 0.098(6) 0.104(8) -0.043(5) -0.043(5) 0.040(7)
O5 0.079(5) 0.077(6) 0.047(5) -0.018(4) -0.019(5) 0.032(5)
_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
Co1 O1 1.981(3) 6_566 ?
Co1 N1 2.045(3) . ?
Co1 O4 2.095(3) 3_645 ?
Co1 N2 2.148(4) . ?
Co1 O3 2.176(2) . ?
Co1 O2 2.221(3) . ?
O3 C7 1.258(4) . ?
O3 Na1 2.526(3) . ?
C7 O4 1.254(4) . ?
C7 C3 1.511(5) . ?
N1 C3 1.326(4) . ?
N1 C2 1.327(5) . ?
C2 C6 1.371(5) . ?
C2 C1 1.521(5) . ?
C1 O1 1.238(5) . ?
C1 O2 1.245(4) . ?
C3 C4 1.377(5) . ?
O2 Na1 2.285(2) 3_645 ?
N3 N2 1.179(4) . ?
N3 N2 1.179(4) 8_776 ?
C6 C5 1.387(7) . ?
C6 H6A 0.9300 . ?
C4 C5 1.380(7) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
O1 Co1 1.981(3) 6_466 ?
O4 Co1 2.095(3) 4_564 ?
Na1 O2 2.285(2) 6_566 ?
Na1 O2 2.285(2) 4_564 ?
Na1 O5 2.361(8) . ?
Na1 O5 2.361(8) 8_776 ?
Na1 O3 2.526(3) 8_776 ?
C8 O5 1.359(10) . ?
C8 O5 1.359(10) 8_776 ?
C8 H8A 0.9588 . ?
C8 H8B 0.9572 . ?
C8 H8C 0.9614 . ?
O5 O5 0.955(12) 8_776 ?
O5 H5 0.8499 . ?
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
O1 Co1 N1 176.63(15) 6_566 . ?
O1 Co1 O4 85.50(13) 6_566 3_645 ?
N1 Co1 O4 91.12(12) . 3_645 ?
O1 Co1 N2 91.77(17) 6_566 . ?
N1 Co1 N2 91.57(16) . . ?
O4 Co1 N2 173.20(13) 3_645 . ?
O1 Co1 O3 104.93(13) 6_566 . ?
N1 Co1 O3 75.58(10) . . ?
O4 Co1 O3 97.98(10) 3_645 . ?
N2 Co1 O3 88.75(13) . . ?
O1 Co1 O2 104.50(13) 6_566 . ?
N1 Co1 O2 75.14(11) . . ?
O4 Co1 O2 86.02(11) 3_645 . ?
N2 Co1 O2 88.64(14) . . ?
O3 Co1 O2 150.51(9) . . ?
C7 O3 Co1 116.1(2) . . ?
C7 O3 Na1 130.8(2) . . ?
Co1 O3 Na1 105.23(10) . . ?
O4 C7 O3 128.2(4) . . ?
O4 C7 C3 116.3(3) . . ?
O3 C7 C3 115.5(3) . . ?
C3 N1 C2 121.1(3) . . ?
C3 N1 Co1 119.0(2) . . ?
C2 N1 Co1 119.9(2) . . ?
N1 C2 C6 122.3(4) . . ?
N1 C2 C1 112.8(3) . . ?
C6 C2 C1 124.9(4) . . ?
O1 C1 O2 127.3(4) . . ?
O1 C1 C2 116.2(4) . . ?
O2 C1 C2 116.5(3) . . ?
N1 C3 C4 120.5(4) . . ?
N1 C3 C7 113.7(3) . . ?
C4 C3 C7 125.8(4) . . ?
C1 O2 Co1 114.5(2) . . ?
C1 O2 Na1 132.3(2) . 3_645 ?
Co1 O2 Na1 110.21(11) . 3_645 ?
N2 N3 N2 179.7(9) . 8_776 ?
N3 N2 Co1 124.3(3) . . ?
C2 C6 C5 116.9(4) . . ?
C2 C6 H6A 121.5 . . ?
C5 C6 H6A 121.5 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C1 O1 Co1 138.6(3) . 6_466 ?
C7 O4 Co1 125.8(2) . 4_564 ?
O2 Na1 O2 178.1(2) 6_566 4_564 ?
O2 Na1 O5 79.77(19) 6_566 . ?
O2 Na1 O5 102.1(2) 4_564 . ?
O2 Na1 O5 102.1(2) 6_566 8_776 ?
O2 Na1 O5 79.77(19) 4_564 8_776 ?
O5 Na1 O5 23.3(3) . 8_776 ?
O2 Na1 O3 98.02(10) 6_566 . ?
O2 Na1 O3 81.04(10) 4_564 . ?
O5 Na1 O3 124.4(2) . . ?
O5 Na1 O3 114.1(2) 8_776 . ?
O2 Na1 O3 81.04(10) 6_566 8_776 ?
O2 Na1 O3 98.02(10) 4_564 8_776 ?
O5 Na1 O3 114.1(2) . 8_776 ?
O5 Na1 O3 124.4(2) 8_776 8_776 ?
O3 Na1 O3 120.37(16) . 8_776 ?
O5 C8 O5 41.1(6) . 8_776 ?
O5 C8 H8A 108.6 . . ?
O5 C8 H8A 149.7 8_776 . ?
O5 C8 H8B 108.8 . . ?
O5 C8 H8B 86.4 8_776 . ?
H8A C8 H8B 111.0 . . ?
O5 C8 H8C 109.0 . . ?
O5 C8 H8C 85.9 8_776 . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 110.0 . . ?
O5 O5 C8 69.4(3) 8_776 . ?
O5 O5 Na1 78.33(14) 8_776 . ?
C8 O5 Na1 147.8(4) . . ?
O5 O5 H5 154.9 8_776 . ?
C8 O5 H5 90.3 . . ?
Na1 O5 H5 120.6 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O3 C7 174.1(3) 6_566 . . . ?
N1 Co1 O3 C7 -2.5(3) . . . . ?
O4 Co1 O3 C7 86.6(3) 3_645 . . . ?
N2 Co1 O3 C7 -94.4(3) . . . . ?
O2 Co1 O3 C7 -9.4(4) . . . . ?
O1 Co1 O3 Na1 -33.41(16) 6_566 . . . ?
N1 Co1 O3 Na1 150.04(14) . . . . ?
O4 Co1 O3 Na1 -120.85(12) 3_645 . . . ?
N2 Co1 O3 Na1 58.10(16) . . . . ?
O2 Co1 O3 Na1 143.11(19) . . . . ?
Co1 O3 C7 O4 -177.1(3) . . . . ?
Na1 O3 C7 O4 38.9(6) . . . . ?
Co1 O3 C7 C3 4.0(4) . . . . ?
Na1 O3 C7 C3 -140.0(3) . . . . ?
O1 Co1 N1 C3 -99(3) 6_566 . . . ?
O4 Co1 N1 C3 -97.6(3) 3_645 . . . ?
N2 Co1 N1 C3 88.6(3) . . . . ?
O3 Co1 N1 C3 0.3(3) . . . . ?
O2 Co1 N1 C3 176.8(3) . . . . ?
O1 Co1 N1 C2 84(3) 6_566 . . . ?
O4 Co1 N1 C2 85.6(3) 3_645 . . . ?
N2 Co1 N1 C2 -88.1(3) . . . . ?
O3 Co1 N1 C2 -176.4(4) . . . . ?
O2 Co1 N1 C2 0.1(3) . . . . ?
C3 N1 C2 C6 -2.3(7) . . . . ?
Co1 N1 C2 C6 174.4(4) . . . . ?
C3 N1 C2 C1 177.5(4) . . . . ?
Co1 N1 C2 C1 -5.8(5) . . . . ?
N1 C2 C1 O1 -167.9(4) . . . . ?
C6 C2 C1 O1 11.8(8) . . . . ?
N1 C2 C1 O2 12.2(6) . . . . ?
C6 C2 C1 O2 -168.0(5) . . . . ?
C2 N1 C3 C4 0.3(7) . . . . ?
Co1 N1 C3 C4 -176.4(4) . . . . ?
C2 N1 C3 C7 178.2(4) . . . . ?
Co1 N1 C3 C7 1.5(5) . . . . ?
O4 C7 C3 N1 177.3(4) . . . . ?
O3 C7 C3 N1 -3.7(6) . . . . ?
O4 C7 C3 C4 -5.0(7) . . . . ?
O3 C7 C3 C4 174.1(5) . . . . ?
O1 C1 O2 Co1 168.0(4) . . . . ?
C2 C1 O2 Co1 -12.2(5) . . . . ?
O1 C1 O2 Na1 9.9(8) . . . 3_645 ?
C2 C1 O2 Na1 -170.3(3) . . . 3_645 ?
O1 Co1 O2 C1 -169.4(3) 6_566 . . . ?
N1 Co1 O2 C1 7.1(3) . . . . ?
O4 Co1 O2 C1 -85.1(3) 3_645 . . . ?
N2 Co1 O2 C1 99.1(3) . . . . ?
O3 Co1 O2 C1 14.0(4) . . . . ?
O1 Co1 O2 Na1 -6.56(19) 6_566 . . 3_645 ?
N1 Co1 O2 Na1 169.97(19) . . . 3_645 ?
O4 Co1 O2 Na1 77.74(15) 3_645 . . 3_645 ?
N2 Co1 O2 Na1 -98.04(19) . . . 3_645 ?
O3 Co1 O2 Na1 176.92(16) . . . 3_645 ?
N2 N3 N2 Co1 -58.5(8) 8_776 . . . ?
O1 Co1 N2 N3 124.3(5) 6_566 . . . ?
N1 Co1 N2 N3 -56.1(5) . . . . ?
O4 Co1 N2 N3 -169.4(10) 3_645 . . . ?
O3 Co1 N2 N3 19.4(5) . . . . ?
O2 Co1 N2 N3 -131.2(5) . . . . ?
N1 C2 C6 C5 2.7(9) . . . . ?
C1 C2 C6 C5 -177.0(6) . . . . ?
N1 C3 C4 C5 1.0(10) . . . . ?
C7 C3 C4 C5 -176.6(6) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
C2 C6 C5 C4 -1.4(11) . . . . ?
O2 C1 O1 Co1 -29.7(9) . . . 6_466 ?
C2 C1 O1 Co1 150.5(4) . . . 6_466 ?
O3 C7 O4 Co1 3.6(6) . . . 4_564 ?
C3 C7 O4 Co1 -177.5(3) . . . 4_564 ?
C7 O3 Na1 O2 171.1(3) . . . 6_566 ?
Co1 O3 Na1 O2 24.31(15) . . . 6_566 ?
C7 O3 Na1 O2 -7.2(3) . . . 4_564 ?
Co1 O3 Na1 O2 -154.05(12) . . . 4_564 ?
C7 O3 Na1 O5 -105.8(4) . . . . ?
Co1 O3 Na1 O5 107.4(2) . . . . ?
C7 O3 Na1 O5 -81.7(4) . . . 8_776 ?
Co1 O3 Na1 O5 131.5(2) . . . 8_776 ?
C7 O3 Na1 O3 86.9(3) . . . 8_776 ?
Co1 O3 Na1 O3 -59.97(7) . . . 8_776 ?
O5 C8 O5 Na1 0.000(2) 8_776 . . . ?
O2 Na1 O5 O5 162.9(12) 6_566 . . 8_776 ?
O2 Na1 O5 O5 -17.2(12) 4_564 . . 8_776 ?
O3 Na1 O5 O5 70.1(13) . . . 8_776 ?
O3 Na1 O5 O5 -121.8(11) 8_776 . . 8_776 ?
O2 Na1 O5 C8 162.9(12) 6_566 . . . ?
O2 Na1 O5 C8 -17.2(12) 4_564 . . . ?
O5 Na1 O5 C8 0.000(2) 8_776 . . . ?
O3 Na1 O5 C8 70.1(13) . . . . ?
O3 Na1 O5 C8 -121.8(11) 8_776 . . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.063