# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006


data_global
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
#====================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author             
# Name and address of author for correspondence
;
Prof. Dr. Tong, Ming-Liang
Key Laboratory of Bioinorganic and Synthetic Chemistry of MOE
Institute of Optoelectronic and Functional Composite Materials
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou, 510275
P. R. China
;
_publ_contact_author_phone       86-20-84110966
_publ_contact_author_fax         86-20-84112245
_publ_contact_author_email       tongml@mail.sysu.edu.cn
_publ_requested_coeditor_name    ?
_publ_contact_letter             
;
Dear Sir or Madam:
Please consider this CIF as a supplmentary data for a manuscript
submitted to Chem. Commun.

Ming-Liang Tong
;
#=================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

#=======================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
Two new 3D metal-organic frameworks of nanoscale cages
constructed by Cd(II) and conformation-flexible cyclohexanehexacarboxylate
;

loop_
_publ_author_name
_publ_author_address
'Jing Wang'
;Key Laboratory of Bioinorganic and Synthetic Chemistry of MOE
Institute of Optoelectronic and Functional Composite Materials
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou, 510275
P. R. China
;
'Yue-Hua Zhang'
;Key Laboratory of Bioinorganic and Synthetic Chemistry of MOE
Institute of Optoelectronic and Functional Composite Materials
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou, 510275
P. R. China
;
'Ming-Liang Tong'
;Key Laboratory of Bioinorganic and Synthetic Chemistry of MOE
Institute of Optoelectronic and Functional Composite Materials
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou, 510275
P. R. China
;
_publ_contact_author_name        'Prof. Dr. Tong, Ming-Liang'

#======================================
data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 603913'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H81 Cd12 O76.50'
_chemical_formula_weight         3230.93

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.7971(14)
_cell_length_b                   17.7971(14)
_cell_length_c                   22.961(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6298.2(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4671
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_T_max  0.8188
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5450
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2707
_reflns_number_gt                2193
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_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^)+(0.0419P)^2^+14.0730P] 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_number_reflns         2707
_refine_ls_number_parameters     217
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_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
Cd1 Cd 0.42043(3) 0.38541(3) 0.02161(2) 0.02048(17) Uani 1 1 d . . .
Cd2 Cd 0.33461(3) 0.17186(3) -0.08064(2) 0.02107(17) Uani 1 1 d . . .
O1 O 0.3907(4) 0.2443(3) 0.0238(2) 0.0280(13) Uani 1 1 d . . .
O2 O 0.2694(4) 0.1233(4) 0.0060(2) 0.0314(13) Uani 1 1 d . . .
O3 O 0.3048(3) 0.3397(3) 0.0816(2) 0.0239(12) Uani 1 1 d . . .
O4 O 0.1963(3) 0.2469(3) 0.1345(2) 0.0256(12) Uani 1 1 d . . .
O5 O 0.4056(4) 0.3620(4) 0.2313(3) 0.0518(19) Uani 1 1 d . . .
O6 O 0.2797(4) 0.2937(5) 0.2784(3) 0.0501(18) Uani 1 1 d . . .
O7 O 0.4746(3) 0.2481(3) -0.0972(2) 0.0275(12) Uani 1 1 d . . .
O8 O 0.4163(3) 0.2084(4) -0.1841(2) 0.0319(13) Uani 1 1 d . . .
O1W O 0.4533(3) 0.5351(4) 0.0345(2) 0.0249(12) Uani 1 1 d D . .
H1WA H 0.421(4) 0.555(5) 0.023(3) 0.04(3) Uiso 1 1 d D . .
H1WB H 0.456(6) 0.538(7) 0.0716(6) 0.08(4) Uiso 1 1 d D . .
O2W O 0.5216(4) 0.4252(4) 0.0935(2) 0.0447(16) Uani 1 1 d D . .
H2WA H 0.5549 0.4789 0.1002 0.054 Uiso 1 1 d RD . .
H2WB H 0.5532 0.4033 0.0851 0.054 Uiso 1 1 d RD . .
C1 C 0.3048(5) 0.1580(4) 0.1057(3) 0.0170(15) Uani 1 1 d . . .
H1 H 0.2430 0.1159 0.1108 0.020 Uiso 1 1 calc R . .
C2 C 0.3270(4) 0.2400(4) 0.1413(3) 0.0134(14) Uani 1 1 d . . .
H2 H 0.3887 0.2823 0.1363 0.016 Uiso 1 1 calc R . .
C3 C 0.3090(5) 0.2168(4) 0.2066(3) 0.0148(15) Uani 1 1 d . . .
H3 H 0.2471 0.1754 0.2119 0.018 Uiso 1 1 calc R . .
C4 C 0.3228(5) 0.1782(5) 0.0407(3) 0.0212(17) Uani 1 1 d . . .
C5 C 0.2734(5) 0.2789(5) 0.1181(3) 0.0173(15) Uani 1 1 d . . .
C6 C 0.3334(6) 0.2986(5) 0.2413(3) 0.0252(18) Uani 1 1 d . . .
C7 C 0.5719(4) 0.2886(4) -0.1772(3) 0.0142(14) Uani 1 1 d . . .
H7 H 0.5689 0.2872 -0.2199 0.017 Uiso 1 1 calc R . .
C8 C 0.4802(5) 0.2454(4) -0.1517(3) 0.0205(16) Uani 1 1 d . . .
O3W O 0.3251(5) 0.5605(5) -0.0055(4) 0.069(2) Uani 1 1 d D . .
H3WA H 0.286(4) 0.553(6) 0.019(4) 0.083 Uiso 1 1 d D . .
H3WB H 0.306(6) 0.515(4) -0.027(4) 0.083 Uiso 1 1 d D . .
O4W O 0.5730(16) 0.3340(18) 0.1637(11) 0.184(10) Uiso 0.60 1 d P . .
O4W' O 0.582(3) 0.300(3) 0.117(2) 0.202(16) Uiso 0.40 1 d P . .
O5W O 0.0000 0.0000 0.0000 0.118(17) Uiso 0.50 6 d SP . .
O6W O 0.0939(14) -0.0063(15) 0.0548(10) 0.193(9) Uiso 0.67 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
Cd1 0.0189(3) 0.0194(3) 0.0198(3) 0.0017(2) -0.0013(2) 0.0071(3)
Cd2 0.0248(3) 0.0160(3) 0.0216(3) 0.0002(2) 0.0038(2) 0.0096(3)
O1 0.041(4) 0.031(3) 0.019(3) 0.008(2) 0.012(2) 0.024(3)
O2 0.038(4) 0.034(3) 0.015(2) -0.004(2) -0.004(2) 0.013(3)
O3 0.022(3) 0.032(3) 0.026(3) 0.014(2) 0.008(2) 0.020(3)
O4 0.022(3) 0.027(3) 0.031(3) 0.008(2) 0.007(2) 0.015(3)
O5 0.065(5) 0.016(3) 0.049(4) -0.016(3) -0.005(3) 0.001(3)
O6 0.056(4) 0.072(5) 0.037(3) -0.030(3) -0.003(3) 0.043(4)
O7 0.024(3) 0.031(3) 0.019(2) 0.002(2) 0.007(2) 0.008(3)
O8 0.018(3) 0.042(4) 0.028(3) -0.002(3) 0.000(2) 0.009(3)
O1W 0.022(3) 0.029(3) 0.026(3) 0.001(2) 0.003(2) 0.014(3)
O2W 0.039(4) 0.047(4) 0.041(3) -0.009(3) -0.018(3) 0.016(3)
C1 0.020(4) 0.017(4) 0.016(3) 0.000(3) 0.001(3) 0.011(3)
C2 0.012(4) 0.010(3) 0.014(3) 0.000(3) 0.000(3) 0.003(3)
C3 0.016(4) 0.018(4) 0.012(3) -0.004(3) -0.001(3) 0.010(3)
C4 0.028(4) 0.031(5) 0.012(3) 0.006(3) 0.005(3) 0.020(4)
C5 0.027(4) 0.018(4) 0.011(3) -0.003(3) -0.004(3) 0.014(4)
C6 0.047(5) 0.023(5) 0.017(3) -0.006(3) -0.014(3) 0.027(4)
C7 0.014(4) 0.019(4) 0.012(3) 0.001(3) -0.002(3) 0.011(3)
C8 0.026(4) 0.012(4) 0.027(4) 0.005(3) 0.001(3) 0.012(3)
O3W 0.049(5) 0.066(6) 0.094(7) 0.005(5) 0.007(4) 0.030(4)

_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
Cd1 O6 2.195(5) 9_554 ?
Cd1 O3 2.263(5) . ?
Cd1 O2W 2.279(5) . ?
Cd1 O1 2.295(5) . ?
Cd1 O1W 2.352(5) 10_665 ?
Cd1 O1W 2.444(5) . ?
Cd2 O5 2.161(6) 9_554 ?
Cd2 O7 2.194(5) . ?
Cd2 O2 2.246(5) . ?
Cd2 O4 2.292(5) 11 ?
Cd2 O3 2.485(5) 11 ?
Cd2 C5 2.749(7) 11 ?
O1 C4 1.254(8) . ?
O2 C4 1.251(9) . ?
O3 C5 1.257(8) . ?
O3 Cd2 2.485(5) 12 ?
O4 C5 1.252(8) . ?
O4 Cd2 2.292(5) 12 ?
O5 C6 1.236(9) . ?
O5 Cd2 2.161(6) 5 ?
O6 C6 1.249(9) . ?
O6 Cd1 2.195(5) 5 ?
O7 C8 1.258(8) . ?
O8 C8 1.237(8) . ?
O1W Cd1 2.352(5) 10_665 ?
C1 C4 1.532(9) . ?
C1 C3 1.535(9) 13 ?
C1 C2 1.542(9) . ?
C2 C5 1.526(9) . ?
C2 C3 1.544(8) . ?
C3 C6 1.522(9) . ?
C3 C1 1.535(9) 13 ?
C5 Cd2 2.749(7) 12 ?
C7 C8 1.532(10) . ?
C7 C7 1.540(7) 17_554 ?
C7 C7 1.540(7) 18_544 ?
O4W O4W' 1.28(4) . ?

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 Cd1 O3 93.1(2) 9_554 . ?
O6 Cd1 O2W 163.2(2) 9_554 . ?
O3 Cd1 O2W 96.0(2) . . ?
O6 Cd1 O1 102.6(2) 9_554 . ?
O3 Cd1 O1 85.56(18) . . ?
O2W Cd1 O1 92.2(2) . . ?
O6 Cd1 O1W 87.0(2) 9_554 10_665 ?
O3 Cd1 O1W 166.76(18) . 10_665 ?
O2W Cd1 O1W 80.9(2) . 10_665 ?
O1 Cd1 O1W 107.35(18) . 10_665 ?
O6 Cd1 O1W 84.5(2) 9_554 . ?
O3 Cd1 O1W 89.82(18) . . ?
O2W Cd1 O1W 81.5(2) . . ?
O1 Cd1 O1W 171.75(17) . . ?
O1W Cd1 O1W 77.01(19) 10_665 . ?
O5 Cd2 O7 103.2(2) 9_554 . ?
O5 Cd2 O2 100.1(2) 9_554 . ?
O7 Cd2 O2 126.87(18) . . ?
O5 Cd2 O4 104.0(2) 9_554 11 ?
O7 Cd2 O4 121.11(18) . 11 ?
O2 Cd2 O4 97.92(19) . 11 ?
O5 Cd2 O3 158.0(2) 9_554 11 ?
O7 Cd2 O3 91.01(19) . 11 ?
O2 Cd2 O3 84.03(19) . 11 ?
O4 Cd2 O3 54.05(16) 11 11 ?
O5 Cd2 C5 130.8(2) 9_554 11 ?
O7 Cd2 C5 107.3(2) . 11 ?
O2 Cd2 C5 91.38(19) . 11 ?
O4 Cd2 C5 26.85(18) 11 11 ?
O3 Cd2 C5 27.20(18) 11 11 ?
C4 O1 Cd1 128.3(5) . . ?
C4 O2 Cd2 102.7(4) . . ?
C5 O3 Cd1 130.4(4) . . ?
C5 O3 Cd2 88.2(4) . 12 ?
Cd1 O3 Cd2 137.2(2) . 12 ?
C5 O4 Cd2 97.4(4) . 12 ?
C6 O5 Cd2 145.1(6) . 5 ?
C6 O6 Cd1 136.5(6) . 5 ?
C8 O7 Cd2 103.6(5) . . ?
Cd1 O1W Cd1 102.99(19) 10_665 . ?
C4 C1 C3 108.3(5) . 13 ?
C4 C1 C2 111.7(6) . . ?
C3 C1 C2 111.1(5) 13 . ?
C5 C2 C1 108.8(5) . . ?
C5 C2 C3 111.5(5) . . ?
C1 C2 C3 109.9(5) . . ?
C6 C3 C1 110.2(5) . 13 ?
C6 C3 C2 109.4(6) . . ?
C1 C3 C2 109.8(5) 13 . ?
O2 C4 O1 122.3(6) . . ?
O2 C4 C1 116.7(7) . . ?
O1 C4 C1 120.8(6) . . ?
O4 C5 O3 120.3(6) . . ?
O4 C5 C2 118.7(6) . . ?
O3 C5 C2 120.9(6) . . ?
O4 C5 Cd2 55.8(3) . 12 ?
O3 C5 Cd2 64.6(4) . 12 ?
C2 C5 Cd2 174.3(5) . 12 ?
O5 C6 O6 126.9(7) . . ?
O5 C6 C3 116.4(7) . . ?
O6 C6 C3 116.7(7) . . ?
C8 C7 C7 108.5(6) . 17_554 ?
C8 C7 C7 108.6(6) . 18_544 ?
C7 C7 C7 110.5(4) 17_554 18_544 ?
O8 C8 O7 123.4(7) . . ?
O8 C8 C7 120.2(6) . . ?
O7 C8 C7 116.5(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O3W 0.853(10) 1.87(3) 2.698(10) 162(8) .
O1W H1WB O8 0.853(10) 1.783(13) 2.636(7) 178(11) 5
O2W H2WA O6 0.85 2.38 3.100(9) 143.1 15
O2W H2WA O4 0.85 2.48 3.000(7) 120.5 15
O2W H2WB O4W' 0.85 2.25 2.96(4) 140.3 .
O2W H2WB O4W 0.85 2.31 2.75(3) 112.3 .
O3W H3WA O7 0.852(10) 2.19(8) 2.880(9) 137(10) 12
O3W H3WB O1 0.853(10) 2.58(7) 3.132(9) 123(7) 12

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.794
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.176

#===============================END

data_complex_2
_database_code_depnum_ccdc_archive 'CCDC 603914'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H78 Cd6 Na12 O75'
_chemical_formula_weight         2805.38

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   26.0100(10)
_cell_length_b                   26.0100(10)
_cell_length_c                   20.8538(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12217.9(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8316
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7408
_exptl_absorpt_correction_T_max  0.7750
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      123(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16061
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.80
_reflns_number_total             3049
_reflns_number_gt                2830
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_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^)+(0.0629P)^2^+252.1561P] 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_number_reflns         3049
_refine_ls_number_parameters     220
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.053
_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
Cd1 Cd 0.751816(14) 0.915572(13) -0.054146(14) 0.01314(13) Uani 1 1 d . . .
Na1 Na 0.83320(10) 1.00433(11) 0.11123(12) 0.0354(5) Uani 1 1 d . . .
Na2 Na 0.6667 0.83822(9) 0.0833 0.0181(5) Uani 1 2 d S . .
Na3 Na 0.8833(6) 0.8961(5) 0.1688(5) 0.050(3) Uani 0.25 1 d P . .
Na4 Na 0.8219(4) 1.0988(4) 0.2078(6) 0.045(3) Uani 0.25 1 d P . .
O1 O 0.71700(16) 0.97417(15) -0.01688(17) 0.0246(8) Uani 1 1 d . . .
O2 O 0.73364(15) 0.94128(15) 0.0734(2) 0.0264(8) Uani 1 1 d . . .
O3 O 0.82196(15) 1.08215(15) 0.0675(2) 0.0253(8) Uani 1 1 d . . .
O4 O 0.82103(14) 1.16044(14) 0.03071(15) 0.0172(7) Uani 1 1 d . . .
O5 O 0.76720(16) 1.12988(19) 0.17415(17) 0.0293(9) Uani 1 1 d . . .
O6 O 0.69325(16) 1.14611(17) 0.18825(16) 0.0256(8) Uani 1 1 d . . .
O7 O 0.8669(2) 0.9326(2) -0.0812(2) 0.0474(11) Uani 1 1 d . . .
O8 O 0.8347(2) 0.9514(2) 0.0070(2) 0.0500(13) Uani 1 1 d . . .
C1 C 0.70117(18) 1.01250(18) 0.0818(2) 0.0121(8) Uani 1 1 d . . .
H1 H 0.7169 1.0170 0.1264 0.014 Uiso 1 1 calc R . .
C2 C 0.72623(18) 1.07427(18) 0.0525(2) 0.0112(8) Uani 1 1 d . . .
H2 H 0.7128 1.0685 0.0068 0.013 Uiso 1 1 calc R . .
C3 C 0.70076(17) 1.10993(17) 0.08524(19) 0.0100(8) Uani 1 1 d . . .
H3 H 0.7148 1.1472 0.0598 0.012 Uiso 1 1 calc R . .
C4 C 0.71931(19) 0.97363(19) 0.0436(2) 0.0174(9) Uani 1 1 d . . .
C5 C 0.79412(19) 1.10833(19) 0.0514(2) 0.0136(8) Uani 1 1 d . . .
C6 C 0.72191(19) 1.12876(18) 0.1542(2) 0.0126(8) Uani 1 1 d . . .
C7 C 0.93500(17) 0.97339(16) 0.0102(2) 0.0257(11) Uani 1 1 d . . .
H7 H 0.9292 0.9710 0.0578 0.031 Uiso 1 1 calc R . .
C8 C 0.87411(17) 0.95105(16) -0.0243(2) 0.0311(12) Uani 1 1 d R . .
O1W O 0.7571(2) 0.8391(2) 0.0841(2) 0.0423(12) Uani 1 1 d U . .
O2W O 0.8084(3) 0.9252(3) 0.1826(3) 0.0727(18) Uani 1 1 d U . .
O3W O 0.8273(3) 1.0620(3) 0.2041(3) 0.0585(14) Uani 1 1 d U . .
O4W O 0.8967(8) 0.8924(8) 0.2905(9) 0.098(5) Uiso 0.50 1 d P . .
O5W O 0.9675(10) 0.9917(14) 0.1817(10) 0.151(9) Uiso 0.50 1 d P . .
O6W O 0.7163(3) 1.0000 0.2500 0.0426(15) 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
Cd1 0.01706(19) 0.00913(18) 0.01296(19) 0.00008(10) 0.00013(11) 0.00634(13)
Na1 0.0267(11) 0.0355(13) 0.0416(13) 0.0063(10) -0.0003(10) 0.0137(10)
Na2 0.0235(13) 0.0149(8) 0.0187(12) 0.0038(5) 0.0076(10) 0.0118(7)
Na3 0.075(8) 0.041(6) 0.025(5) 0.013(4) 0.022(5) 0.022(6)
Na4 0.028(5) 0.028(5) 0.083(8) -0.023(5) -0.007(5) 0.017(4)
O1 0.0252(18) 0.0196(17) 0.0270(18) -0.0055(14) 0.0059(14) 0.0097(15)
O2 0.0151(16) 0.0120(16) 0.053(2) -0.0004(15) -0.0009(15) 0.0075(14)
O3 0.0114(15) 0.0155(16) 0.049(2) 0.0018(15) -0.0014(15) 0.0072(13)
O4 0.0121(14) 0.0151(15) 0.0197(16) 0.0036(12) 0.0024(12) 0.0033(12)
O5 0.0245(19) 0.049(2) 0.0194(17) -0.0125(16) -0.0100(14) 0.0220(18)
O6 0.0260(19) 0.036(2) 0.0192(17) -0.0136(15) -0.0035(14) 0.0189(17)
O7 0.049(3) 0.049(3) 0.050(3) -0.013(2) -0.009(2) 0.028(2)
O8 0.028(2) 0.076(4) 0.050(3) -0.012(3) -0.005(2) 0.028(2)
C1 0.010(2) 0.0092(18) 0.017(2) -0.0006(15) 0.0017(16) 0.0052(16)
C2 0.0096(19) 0.0106(18) 0.0137(19) 0.0000(15) 0.0015(15) 0.0053(16)
C3 0.011(2) 0.0088(18) 0.0102(18) -0.0020(14) -0.0007(15) 0.0048(16)
C4 0.0067(18) 0.0079(19) 0.035(3) -0.0018(18) 0.0048(17) 0.0015(16)
C5 0.0107(19) 0.0118(19) 0.017(2) -0.0021(16) 0.0012(16) 0.0044(16)
C6 0.0134(19) 0.0070(18) 0.0129(19) 0.0003(15) -0.0011(15) 0.0017(15)
C7 0.019(2) 0.017(2) 0.043(3) 0.003(2) 0.001(2) 0.0106(19)
C8 0.025(3) 0.016(2) 0.045(3) -0.005(2) 0.000(2) 0.005(2)
O1W 0.050(3) 0.064(3) 0.039(2) 0.019(2) 0.014(2) 0.047(2)
O2W 0.119(5) 0.044(3) 0.056(3) 0.005(2) -0.017(3) 0.041(3)
O3W 0.056(3) 0.063(4) 0.058(3) 0.010(3) 0.003(2) 0.031(3)

_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
Cd1 O1 2.264(3) . ?
Cd1 O8 2.265(5) . ?
Cd1 O6 2.305(3) 15_564 ?
Cd1 O3 2.312(3) 21_655 ?
Cd1 O4 2.466(3) 21_655 ?
Cd1 O5 2.544(4) 15_564 ?
Cd1 Na4 3.520(10) 15_564 ?
Cd1 Na2 3.5660(7) . ?
Cd1 Na1 3.784(2) 21_655 ?
Na1 O7 2.344(5) 20_565 ?
Na1 O2W 2.354(6) . ?
Na1 O3 2.368(4) . ?
Na1 O2 2.402(4) . ?
Na1 O3W 2.502(7) . ?
Na1 O8 2.584(6) . ?
Na1 C4 3.006(5) . ?
Na1 Na4 3.301(10) . ?
Na1 Cd1 3.784(2) 20_565 ?
Na1 Na3 3.836(13) . ?
Na2 O1W 2.339(4) . ?
Na2 O1W 2.339(4) 18_654 ?
Na2 O2 2.365(4) 18_654 ?
Na2 O2 2.365(4) . ?
Na2 O4 2.410(3) 35_545 ?
Na2 O4 2.411(3) 21_655 ?
Na2 Cd1 3.5659(7) 18_654 ?
Na3 O5W 2.37(3) . ?
Na3 O2W 2.434(15) . ?
Na3 O6 2.558(12) 26_455 ?
Na3 O4W 2.57(3) . ?
Na3 O7 2.585(12) 21_655 ?
Na3 O5W 2.86(4) 2_765 ?
Na3 Na3 3.44(2) 4 ?
Na4 O5 2.079(12) . ?
Na4 O4 2.611(11) 25_675 ?
Na4 O5 2.649(12) 25_675 ?
Na4 O6W 2.804(11) . ?
Na4 O3 2.958(13) . ?
Na4 C6 3.057(11) 25_675 ?
Na4 Cd1 3.520(10) 8_665 ?
Na4 Na4 3.70(2) 25_675 ?
O1 C4 1.263(6) . ?
O2 C4 1.243(6) . ?
O3 C5 1.262(6) . ?
O3 Cd1 2.312(3) 20_565 ?
O4 C5 1.251(5) . ?
O4 Na2 2.411(3) 20_565 ?
O4 Cd1 2.466(3) 20_565 ?
O4 Na4 2.611(11) 25_675 ?
O5 C6 1.235(6) . ?
O5 Cd1 2.544(4) 8_665 ?
O5 Na4 2.649(12) 25_675 ?
O6 C6 1.264(6) . ?
O6 Cd1 2.305(3) 8_665 ?
O6 Na3 2.558(12) 27 ?
O7 C8 1.259(6) . ?
O7 Na1 2.344(5) 21_655 ?
O7 Na3 2.585(12) 20_565 ?
O8 C8 1.219(6) . ?
C1 C2 1.527(6) . ?
C1 C4 1.535(6) . ?
C1 C1 1.556(8) 18_654 ?
C1 H1 1.0000 . ?
C2 C5 1.530(6) . ?
C2 C3 1.543(5) . ?
C2 H2 1.0000 . ?
C3 C6 1.531(5) . ?
C3 C3 1.538(8) 18_654 ?
C3 H3 1.0000 . ?
C7 C7 1.533(4) 20_565 ?
C7 C7 1.533(4) 21_655 ?
C7 C8 1.5630 . ?
C7 H7 1.0000 . ?
O5W Na3 2.86(4) 3_675 ?
O6W Na4 2.804(11) 5_675 ?

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 Cd1 O8 98.54(16) . . ?
O1 Cd1 O6 89.90(13) . 15_564 ?
O8 Cd1 O6 102.46(16) . 15_564 ?
O1 Cd1 O3 149.48(13) . 21_655 ?
O8 Cd1 O3 95.77(17) . 21_655 ?
O6 Cd1 O3 113.11(14) 15_564 21_655 ?
O1 Cd1 O4 95.39(12) . 21_655 ?
O8 Cd1 O4 122.81(16) . 21_655 ?
O6 Cd1 O4 132.82(11) 15_564 21_655 ?
O3 Cd1 O4 54.38(11) 21_655 21_655 ?
O1 Cd1 O5 91.10(14) . 15_564 ?
O8 Cd1 O5 154.09(16) . 15_564 ?
O6 Cd1 O5 53.29(12) 15_564 15_564 ?
O3 Cd1 O5 87.56(14) 21_655 15_564 ?
O4 Cd1 O5 79.70(11) 21_655 15_564 ?
O7 Na1 O2W 119.4(2) 20_565 . ?
O7 Na1 O3 83.16(17) 20_565 . ?
O2W Na1 O3 153.4(2) . . ?
O7 Na1 O2 145.32(19) 20_565 . ?
O2W Na1 O2 83.1(2) . . ?
O3 Na1 O2 84.56(14) . . ?
O7 Na1 O3W 100.2(2) 20_565 . ?
O2W Na1 O3W 87.9(2) . . ?
O3 Na1 O3W 73.41(18) . . ?
O2 Na1 O3W 107.16(18) . . ?
O7 Na1 O8 80.38(18) 20_565 . ?
O2W Na1 O8 97.9(2) . . ?
O3 Na1 O8 99.93(18) . . ?
O2 Na1 O8 70.00(15) . . ?
O3W Na1 O8 173.1(2) . . ?
O1W Na2 O1W 121.0(3) . 18_654 ?
O1W Na2 O2 158.64(18) . 18_654 ?
O1W Na2 O2 79.76(15) 18_654 18_654 ?
O1W Na2 O2 79.75(15) . . ?
O1W Na2 O2 158.64(18) 18_654 . ?
O2 Na2 O2 80.16(18) 18_654 . ?
O1W Na2 O4 82.45(14) . 35_545 ?
O1W Na2 O4 88.91(15) 18_654 35_545 ?
O2 Na2 O4 93.82(13) 18_654 35_545 ?
O2 Na2 O4 99.62(14) . 35_545 ?
O1W Na2 O4 88.91(15) . 21_655 ?
O1W Na2 O4 82.45(14) 18_654 21_655 ?
O2 Na2 O4 99.62(14) 18_654 21_655 ?
O2 Na2 O4 93.82(13) . 21_655 ?
O4 Na2 O4 162.43(19) 35_545 21_655 ?
O4W Na3 O5W 76.9(16) 4 . ?
O4W Na3 O2W 97.5(16) 4 . ?
O5W Na3 O2W 97.2(8) . . ?
O4W Na3 O6 104.0(15) 4 26_455 ?
O5W Na3 O6 164.9(9) . 26_455 ?
O2W Na3 O6 97.6(5) . 26_455 ?
O5W Na3 O4W 81.7(8) . . ?
O2W Na3 O4W 92.3(5) . . ?
O6 Na3 O4W 100.5(6) 26_455 . ?
O4W Na3 O7 120.9(17) 4 21_655 ?
O5W Na3 O7 92.7(7) . 21_655 ?
O2W Na3 O7 141.6(6) . 21_655 ?
O6 Na3 O7 73.8(3) 26_455 21_655 ?
O4W Na3 O7 125.9(7) . 21_655 ?
O4W Na3 O5W 72.5(16) 4 2_765 ?
O5W Na3 O5W 27.1(10) . 2_765 ?
O2W Na3 O5W 124.0(6) . 2_765 ?
O6 Na3 O5W 138.3(7) 26_455 2_765 ?
O4W Na3 O5W 78.9(7) . 2_765 ?
O7 Na3 O5W 73.4(5) 21_655 2_765 ?
O3W Na4 O5 140.2(9) . . ?
O3W Na4 O4 130.3(10) . 25_675 ?
O5 Na4 O4 85.6(4) . 25_675 ?
O3W Na4 O5 122.4(8) . 25_675 ?
O5 Na4 O5 77.8(4) . 25_675 ?
O4 Na4 O5 75.7(3) 25_675 25_675 ?
O3W Na4 O6W 72.5(7) . . ?
O5 Na4 O6W 85.1(4) . . ?
O4 Na4 O6W 101.5(4) 25_675 . ?
O5 Na4 O6W 162.8(5) 25_675 . ?
O3W Na4 O3 77.4(7) . . ?
O5 Na4 O3 76.9(4) . . ?
O4 Na4 O3 147.1(5) 25_675 . ?
O5 Na4 O3 73.5(3) 25_675 . ?
O6W Na4 O3 104.4(3) . . ?
C4 O1 Cd1 107.3(3) . . ?
C4 O2 Na2 120.7(3) . . ?
C4 O2 Na1 106.7(3) . . ?
Na2 O2 Na1 132.58(17) . . ?
C5 O3 Cd1 95.6(3) . 20_565 ?
C5 O3 Na1 155.9(3) . . ?
Cd1 O3 Na1 107.92(15) 20_565 . ?
C5 O3 Na4 98.1(4) . . ?
Cd1 O3 Na4 93.5(2) 20_565 . ?
Na1 O3 Na4 75.7(2) . . ?
C5 O4 Na2 116.1(3) . 20_565 ?
C5 O4 Cd1 88.7(3) . 20_565 ?
Na2 O4 Cd1 93.98(11) 20_565 20_565 ?
C5 O4 Na4 109.6(4) . 25_675 ?
Na2 O4 Na4 134.2(3) 20_565 25_675 ?
Cd1 O4 Na4 87.8(2) 20_565 25_675 ?
C6 O5 Na4 159.1(5) . . ?
C6 O5 Cd1 87.2(3) . 8_665 ?
Na4 O5 Cd1 98.7(3) . 8_665 ?
C6 O5 Na4 97.1(4) . 25_675 ?
Na4 O5 Na4 102.2(4) . 25_675 ?
Cd1 O5 Na4 96.2(3) 8_665 25_675 ?
C6 O6 Cd1 97.6(3) . 8_665 ?
C6 O6 Na3 131.9(4) . 27 ?
Cd1 O6 Na3 114.3(3) 8_665 27 ?
C8 O7 Na1 124.9(4) . 21_655 ?
C8 O7 Na3 115.5(5) . 20_565 ?
Na1 O7 Na3 119.6(4) 21_655 20_565 ?
C8 O8 Cd1 109.1(4) . . ?
C8 O8 Na1 133.7(4) . . ?
Cd1 O8 Na1 115.35(19) . . ?
C2 C1 C4 112.0(4) . . ?
C2 C1 C1 112.7(3) . 18_654 ?
C4 C1 C1 106.7(3) . 18_654 ?
C2 C1 H1 108.4 . . ?
C4 C1 H1 108.4 . . ?
C1 C1 H1 108.4 18_654 . ?
C1 C2 C5 112.1(3) . . ?
C1 C2 C3 111.7(3) . . ?
C5 C2 C3 112.1(3) . . ?
C1 C2 H2 106.8 . . ?
C5 C2 H2 106.8 . . ?
C3 C2 H2 106.8 . . ?
C6 C3 C3 111.1(4) . 18_654 ?
C6 C3 C2 114.5(3) . . ?
C3 C3 C2 110.4(3) 18_654 . ?
C6 C3 H3 106.8 . . ?
C3 C3 H3 106.8 18_654 . ?
C2 C3 H3 106.8 . . ?
O2 C4 O1 122.6(4) . . ?
O2 C4 C1 118.8(4) . . ?
O1 C4 C1 118.6(4) . . ?
O4 C5 O3 121.0(4) . . ?
O4 C5 C2 119.4(4) . . ?
O3 C5 C2 119.4(4) . . ?
O5 C6 O6 121.9(4) . . ?
O5 C6 C3 120.6(4) . . ?
O6 C6 C3 117.4(4) . . ?
C7 C7 C7 112.6(3) 20_565 21_655 ?
C7 C7 C8 105.2(2) 20_565 . ?
C7 C7 C8 109.5(2) 21_655 . ?
C7 C7 H7 109.8 20_565 . ?
C7 C7 H7 109.8 21_655 . ?
C8 C7 H7 109.8 . . ?
O8 C8 O7 122.8(4) . . ?
O8 C8 C7 116.8(3) . . ?
O7 C8 C7 120.3(3) . . ?
Na1 O2W Na3 106.5(4) . . ?
Na4 O3W Na1 133.5(8) . . ?
Na3 O4W Na3 168(2) 4 . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        27.80
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         2.004
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.169

#_eof
#End of Crystallographic Information File