# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
#==========================================================================

_audit_creation_method           'manual editing of SHELXL-97 file'

_publ_contact_author_name        'Ulrich KORTZ'
_publ_contact_author_address     
;
International University Bremen
School of Engineering and Science
Campus Ring 1
28759 Bremen
Germany
;
_publ_contact_author_email       u.kortz@iu-bremen.de
_publ_contact_author_fax         
;
+49-421-200 3229
;
_publ_contact_author_phone       
;
+49-421-200 3235
;

# TITLE AND AUTHOR LIST

_publ_section_title              
;
A Novel Isopolytungstate Functionalized by
Ruthenium: [HW9O33RuII2(dmso)6]7-
;

loop_
_publ_author_name
_publ_author_address
L.Bi
;
International University Bremen
School of Engineering and Science
Campus Ring 1
28759 Bremen
Germany
;
F.Hussain
;
International University Bremen
School of Engineering and Science
Campus Ring 1
28759 Bremen
Germany
;
U.Kortz
;
International University Bremen
School of Engineering and Science
Campus Ring 1
28759 Bremen
Germany
;
M.Sadakane
;
Hokkaido University
Catalysis Research Center
Sapporo, Hokkaido 001-0021
Japan
;
M.H.Dickman
;
Georgetown University
Department of Chemistry
Washington, D.C. 20057-1227
USA
;

data_testabs
_database_code_depnum_ccdc_archive 'CCDC 234284'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H88 Na7 O64.5 Ru2 S6 W9'
_chemical_formula_weight         3475.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R3

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'

_cell_length_a                   13.1572(6)
_cell_length_b                   13.1572(6)
_cell_length_c                   40.101(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6011.9(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6603
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      28.30

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4626
_exptl_absorpt_coefficient_mu    13.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5070
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20807
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             6631
_reflns_number_gt                6419
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0287P)^2^+31.9190P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(11)
_refine_ls_number_reflns         6631
_refine_ls_number_parameters     176
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.283

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
W1 W 0.32219(4) 0.45072(4) 0.061547(10) 0.01581(11) Uani 1 1 d . . .
W2 W 0.32215(4) 0.45251(4) 0.147261(10) 0.01592(11) Uani 1 1 d . . .
W3 W 0.55523(4) 0.62901(4) 0.104232(13) 0.01605(10) Uani 1 1 d . . .
Ru1 Ru 0.3333 0.6667 -0.00254(4) 0.0141(3) Uani 1 3 d S . .
Ru2 Ru 0.3333 0.6667 0.21177(4) 0.0156(3) Uani 1 3 d S . .
S1 S 0.3158(3) 0.7994(3) -0.03368(7) 0.0219(6) Uani 1 1 d . . .
S2 S 0.4886(3) 0.6993(3) 0.24343(8) 0.0253(6) Uani 1 1 d . . .
Na1 Na 0.6667 0.3333 0.1446(2) 0.0247(18) Uani 1 3 d S . .
Na2 Na 0.6667 0.3333 0.0664(2) 0.0285(19) Uani 1 3 d S . .
Na3 Na 0.0000 0.0000 0.1419(2) 0.0279(19) Uani 1 3 d S . .
Na4 Na 0.0000 0.0000 0.2252(3) 0.040(2) Uani 1 3 d S . .
O1S1 O 0.3590(9) 0.8186(9) -0.0683(3) 0.038(2) Uiso 1 1 d . . .
O1S2 O 0.4692(11) 0.6558(10) 0.2770(3) 0.051(3) Uiso 1 1 d . . .
O1WR O 0.3454(7) 0.5518(7) 0.0291(2) 0.0178(16) Uiso 1 1 d . . .
O2WR O 0.3483(7) 0.5555(7) 0.1792(2) 0.0185(16) Uiso 1 1 d . . .
O12 O 0.2952(7) 0.3467(7) 0.10428(19) 0.0181(16) Uiso 1 1 d . . .
O13 O 0.4884(7) 0.5087(7) 0.06935(19) 0.0186(16) Uiso 1 1 d . . .
O1A O 0.2857(8) 0.3245(7) 0.0386(2) 0.0250(18) Uiso 1 1 d . . .
O1B O 0.1638(6) 0.4204(6) 0.07137(19) 0.0153(15) Uiso 1 1 d . . .
O23 O 0.4867(7) 0.5067(7) 0.13900(19) 0.0183(16) Uiso 1 1 d . . .
O2A O 0.2871(7) 0.3269(7) 0.1703(2) 0.0219(17) Uiso 1 1 d . . .
O3A O 0.6915(7) 0.6380(8) 0.1050(2) 0.0238(18) Uiso 1 1 d . . .
O3B O 0.5736(6) 0.7404(6) 0.13730(18) 0.0138(14) Uiso 1 1 d . . .
O123 O 0.3686(7) 0.5652(7) 0.10419(19) 0.0154(15) Uiso 1 1 d . . .
C1S1 C 0.3798(13) 0.9363(13) -0.0117(4) 0.037(3) Uiso 1 1 d . . .
H1S1 H 0.4619 0.9649 -0.0084 0.055 Uiso 1 1 calc R . .
H1S2 H 0.3418 0.9250 0.0095 0.055 Uiso 1 1 calc R . .
H1S3 H 0.3698 0.9923 -0.0246 0.055 Uiso 1 1 calc R . .
C2S1 C 0.1678(12) 0.7709(12) -0.0361(3) 0.030(3) Uiso 1 1 d . . .
H2S1 H 0.1203 0.6981 -0.0476 0.045 Uiso 1 1 calc R . .
H2S2 H 0.1664 0.8334 -0.0481 0.045 Uiso 1 1 calc R . .
H2S3 H 0.1376 0.7658 -0.0140 0.045 Uiso 1 1 calc R . .
C1S2 C 0.5725(13) 0.6486(13) 0.2215(4) 0.037(3) Uiso 1 1 d . . .
H1S4 H 0.5267 0.5650 0.2187 0.056 Uiso 1 1 calc R . .
H1S5 H 0.6423 0.6680 0.2339 0.056 Uiso 1 1 calc R . .
H1S6 H 0.5938 0.6855 0.2000 0.056 Uiso 1 1 calc R . .
C2S2 C 0.5931(14) 0.8534(14) 0.2447(4) 0.042(4) Uiso 1 1 d . . .
H2S4 H 0.5595 0.8938 0.2561 0.064 Uiso 1 1 calc R . .
H2S5 H 0.6136 0.8831 0.2224 0.064 Uiso 1 1 calc R . .
H2S6 H 0.6623 0.8660 0.2563 0.064 Uiso 1 1 calc R . .
O1W O 0.7882(8) 0.4893(8) 0.1047(2) 0.0264(19) Uiso 1 1 d . . .
O2W O 0.5419(8) 0.1688(8) 0.1773(2) 0.0281(19) Uiso 1 1 d . . .
O3W O 0.1034(8) -0.0482(8) 0.1844(2) 0.031(2) Uiso 1 1 d . . .
O4W O -0.0706(9) -0.1727(9) 0.1079(2) 0.033(2) Uiso 1 1 d . . .
O5W O 0.6667 0.3333 -0.0130(5) 0.050(5) Uiso 1 3 d S . .
O6W O 0.8208(10) 0.3692(10) 0.0306(3) 0.044(3) Uiso 1 1 d . . .
O7W O 0.3310(15) 0.1544(15) 0.0182(4) 0.084(5) Uiso 1 1 d . . .
O8W O 0.3264(15) 0.1512(16) 0.1888(4) 0.089(5) Uiso 1 1 d . . .
O9W O -0.1578(17) -0.1304(17) 0.0463(5) 0.101(6) Uiso 1 1 d . . .
O10W O 0.166(2) 0.156(2) -0.0971(7) 0.057(6) Uiso 0.50 1 d P . .
O11W O 0.0000 0.0000 -0.0125(12) 0.062(12) Uiso 0.50 3 d SP . .
O12W O 0.195(3) 0.065(3) -0.0418(8) 0.087(10) Uiso 0.50 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
W1 0.0172(2) 0.0141(2) 0.0181(2) 0.00042(16) 0.00094(17) 0.00927(18)
W2 0.0167(2) 0.0136(2) 0.0189(2) 0.00024(16) -0.00038(17) 0.00857(17)
W3 0.0128(2) 0.0145(2) 0.0222(2) 0.00072(17) 0.00066(17) 0.00785(17)
Ru1 0.0140(4) 0.0140(4) 0.0142(7) 0.000 0.000 0.0070(2)
Ru2 0.0159(4) 0.0159(4) 0.0152(7) 0.000 0.000 0.0079(2)
S1 0.0250(15) 0.0229(14) 0.0213(14) 0.0015(11) -0.0011(11) 0.0147(12)
S2 0.0221(14) 0.0293(16) 0.0250(15) -0.0025(12) -0.0038(12) 0.0133(13)
Na1 0.024(3) 0.024(3) 0.025(4) 0.000 0.000 0.0122(13)
Na2 0.028(3) 0.028(3) 0.029(5) 0.000 0.000 0.0142(14)
Na3 0.026(3) 0.026(3) 0.031(5) 0.000 0.000 0.0132(14)
Na4 0.044(4) 0.044(4) 0.032(5) 0.000 0.000 0.0219(18)

_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
W1 O1A 1.743(8) . ?
W1 O1WR 1.776(8) . ?
W1 O13 1.947(8) . ?
W1 O1B 1.956(7) . ?
W1 O12 2.109(8) . ?
W1 O123 2.156(8) . ?
W2 O2A 1.742(8) . ?
W2 O2WR 1.769(8) . ?
W2 O3B 1.937(7) 3_565 ?
W2 O23 1.940(8) . ?
W2 O12 2.131(8) . ?
W2 O123 2.156(8) . ?
W3 O3A 1.737(8) . ?
W3 O3B 1.900(7) . ?
W3 O1B 1.903(7) 2_665 ?
W3 O13 1.961(8) . ?
W3 O23 1.974(8) . ?
W3 O123 2.162(7) . ?
Ru1 O1WR 2.038(8) 3_565 ?
Ru1 O1WR 2.038(8) 2_665 ?
Ru1 O1WR 2.038(8) . ?
Ru1 S1 2.250(3) . ?
Ru1 S1 2.250(3) 2_665 ?
Ru1 S1 2.250(3) 3_565 ?
Ru2 O2WR 2.043(8) 3_565 ?
Ru2 O2WR 2.043(8) 2_665 ?
Ru2 O2WR 2.043(8) . ?
Ru2 S2 2.256(3) 2_665 ?
Ru2 S2 2.256(3) 3_565 ?
Ru2 S2 2.256(3) . ?
S1 O1S1 1.474(11) . ?
S1 C2S1 1.792(14) . ?
S1 C1S1 1.793(15) . ?
S2 O1S2 1.436(13) . ?
S2 C1S2 1.783(15) . ?
S2 C2S2 1.794(16) . ?
Na1 O2W 2.353(10) 2_655 ?
Na1 O2W 2.353(10) . ?
Na1 O2W 2.353(10) 3_665 ?
Na1 O1W 2.458(11) 3_665 ?
Na1 O1W 2.458(11) . ?
Na1 O1W 2.458(11) 2_655 ?
Na1 Na2 3.138(12) . ?
Na2 O6W 2.331(13) . ?
Na2 O6W 2.331(13) 3_665 ?
Na2 O6W 2.331(13) 2_655 ?
Na2 O1W 2.420(11) 3_665 ?
Na2 O1W 2.420(11) . ?
Na2 O1W 2.420(11) 2_655 ?
Na3 O4W 2.403(11) . ?
Na3 O4W 2.403(11) 3 ?
Na3 O4W 2.403(11) 2 ?
Na3 O3W 2.455(11) 2 ?
Na3 O3W 2.455(11) . ?
Na3 O3W 2.455(11) 3 ?
Na3 Na4 3.342(13) . ?
Na4 O3W 2.407(12) 3 ?
Na4 O3W 2.407(12) 2 ?
Na4 O3W 2.407(12) . ?
Na4 O1S1 2.445(13) 6_455 ?
Na4 O1S1 2.445(13) 5 ?
Na4 O1S1 2.445(13) 4_445 ?
O1S1 Na4 2.445(13) 7_554 ?
O1B W3 1.903(7) 3_565 ?
O3B W2 1.937(7) 2_665 ?

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
O1A W1 O1WR 100.9(4) . . ?
O1A W1 O13 100.3(4) . . ?
O1WR W1 O13 94.9(3) . . ?
O1A W1 O1B 98.9(4) . . ?
O1WR W1 O1B 93.9(3) . . ?
O13 W1 O1B 157.0(3) . . ?
O1A W1 O12 86.2(4) . . ?
O1WR W1 O12 172.8(3) . . ?
O13 W1 O12 85.2(3) . . ?
O1B W1 O12 83.5(3) . . ?
O1A W1 O123 158.7(4) . . ?
O1WR W1 O123 100.1(3) . . ?
O13 W1 O123 74.2(3) . . ?
O1B W1 O123 83.3(3) . . ?
O12 W1 O123 72.9(3) . . ?
O2A W2 O2WR 101.5(4) . . ?
O2A W2 O3B 100.7(4) . 3_565 ?
O2WR W2 O3B 94.0(3) . 3_565 ?
O2A W2 O23 99.0(4) . . ?
O2WR W2 O23 95.1(3) . . ?
O3B W2 O23 156.2(3) 3_565 . ?
O2A W2 O12 86.0(3) . . ?
O2WR W2 O12 172.4(3) . . ?
O3B W2 O12 84.3(3) 3_565 . ?
O23 W2 O12 83.8(3) . . ?
O2A W2 O123 157.9(3) . . ?
O2WR W2 O123 100.0(3) . . ?
O3B W2 O123 82.4(3) 3_565 . ?
O23 W2 O123 74.3(3) . . ?
O12 W2 O123 72.5(3) . . ?
O3A W3 O3B 101.9(4) . . ?
O3A W3 O1B 101.4(4) . 2_665 ?
O3B W3 O1B 88.1(3) . 2_665 ?
O3A W3 O13 95.6(4) . . ?
O3B W3 O13 162.4(3) . . ?
O1B W3 O13 88.5(3) 2_665 . ?
O3A W3 O23 94.5(4) . . ?
O3B W3 O23 88.0(3) . . ?
O1B W3 O23 164.1(3) 2_665 . ?
O13 W3 O23 90.5(3) . . ?
O3A W3 O123 163.7(4) . . ?
O3B W3 O123 89.0(3) . . ?
O1B W3 O123 90.9(3) 2_665 . ?
O13 W3 O123 73.9(3) . . ?
O23 W3 O123 73.5(3) . . ?
O1WR Ru1 O1WR 85.4(3) 3_565 2_665 ?
O1WR Ru1 O1WR 85.4(3) 3_565 . ?
O1WR Ru1 O1WR 85.4(3) 2_665 . ?
O1WR Ru1 S1 90.5(2) 3_565 . ?
O1WR Ru1 S1 91.8(2) 2_665 . ?
O1WR Ru1 S1 175.2(2) . . ?
O1WR Ru1 S1 91.8(2) 3_565 2_665 ?
O1WR Ru1 S1 175.2(2) 2_665 2_665 ?
O1WR Ru1 S1 90.5(2) . 2_665 ?
S1 Ru1 S1 92.17(12) . 2_665 ?
O1WR Ru1 S1 175.2(2) 3_565 3_565 ?
O1WR Ru1 S1 90.5(2) 2_665 3_565 ?
O1WR Ru1 S1 91.8(2) . 3_565 ?
S1 Ru1 S1 92.17(12) . 3_565 ?
S1 Ru1 S1 92.17(12) 2_665 3_565 ?
O2WR Ru2 O2WR 83.5(3) 3_565 2_665 ?
O2WR Ru2 O2WR 83.5(3) 3_565 . ?
O2WR Ru2 O2WR 83.5(3) 2_665 . ?
O2WR Ru2 S2 89.6(2) 3_565 2_665 ?
O2WR Ru2 S2 95.4(2) 2_665 2_665 ?
O2WR Ru2 S2 173.1(2) . 2_665 ?
O2WR Ru2 S2 95.4(2) 3_565 3_565 ?
O2WR Ru2 S2 173.1(2) 2_665 3_565 ?
O2WR Ru2 S2 89.6(2) . 3_565 ?
S2 Ru2 S2 91.44(12) 2_665 3_565 ?
O2WR Ru2 S2 173.1(2) 3_565 . ?
O2WR Ru2 S2 89.6(2) 2_665 . ?
O2WR Ru2 S2 95.4(2) . . ?
S2 Ru2 S2 91.44(12) 2_665 . ?
S2 Ru2 S2 91.44(12) 3_565 . ?
O1S1 S1 C2S1 105.6(6) . . ?
O1S1 S1 C1S1 110.1(7) . . ?
C2S1 S1 C1S1 98.7(7) . . ?
O1S1 S1 Ru1 118.5(4) . . ?
C2S1 S1 Ru1 113.0(5) . . ?
C1S1 S1 Ru1 109.2(5) . . ?
O1S2 S2 C1S2 109.6(7) . . ?
O1S2 S2 C2S2 107.8(7) . . ?
C1S2 S2 C2S2 99.7(8) . . ?
O1S2 S2 Ru2 119.3(5) . . ?
C1S2 S2 Ru2 108.8(6) . . ?
C2S2 S2 Ru2 109.9(5) . . ?
O2W Na1 O2W 92.1(4) 2_655 . ?
O2W Na1 O2W 92.1(4) 2_655 3_665 ?
O2W Na1 O2W 92.1(4) . 3_665 ?
O2W Na1 O1W 93.4(3) 2_655 3_665 ?
O2W Na1 O1W 91.9(3) . 3_665 ?
O2W Na1 O1W 173.1(4) 3_665 3_665 ?
O2W Na1 O1W 91.9(3) 2_655 . ?
O2W Na1 O1W 173.1(4) . . ?
O2W Na1 O1W 93.4(3) 3_665 . ?
O1W Na1 O1W 82.3(4) 3_665 . ?
O2W Na1 O1W 173.1(4) 2_655 2_655 ?
O2W Na1 O1W 93.4(3) . 2_655 ?
O2W Na1 O1W 91.9(3) 3_665 2_655 ?
O1W Na1 O1W 82.3(4) 3_665 2_655 ?
O1W Na1 O1W 82.3(4) . 2_655 ?
O2W Na1 Na2 123.8(3) 2_655 . ?
O2W Na1 Na2 123.8(3) . . ?
O2W Na1 Na2 123.8(3) 3_665 . ?
O1W Na1 Na2 49.4(3) 3_665 . ?
O1W Na1 Na2 49.4(3) . . ?
O1W Na1 Na2 49.4(3) 2_655 . ?
O6W Na2 O6W 86.1(5) . 3_665 ?
O6W Na2 O6W 86.1(5) . 2_655 ?
O6W Na2 O6W 86.1(5) 3_665 2_655 ?
O6W Na2 O1W 95.4(3) . 3_665 ?
O6W Na2 O1W 94.6(4) 3_665 3_665 ?
O6W Na2 O1W 178.4(5) 2_655 3_665 ?
O6W Na2 O1W 94.6(4) . . ?
O6W Na2 O1W 178.4(5) 3_665 . ?
O6W Na2 O1W 95.4(3) 2_655 . ?
O1W Na2 O1W 83.9(4) 3_665 . ?
O6W Na2 O1W 178.4(5) . 2_655 ?
O6W Na2 O1W 95.4(3) 3_665 2_655 ?
O6W Na2 O1W 94.6(4) 2_655 2_655 ?
O1W Na2 O1W 83.9(4) 3_665 2_655 ?
O1W Na2 O1W 83.9(4) . 2_655 ?
O6W Na2 Na1 127.9(3) . . ?
O6W Na2 Na1 127.9(3) 3_665 . ?
O6W Na2 Na1 127.9(3) 2_655 . ?
O1W Na2 Na1 50.5(3) 3_665 . ?
O1W Na2 Na1 50.5(3) . . ?
O1W Na2 Na1 50.5(3) 2_655 . ?
O4W Na3 O4W 91.0(4) . 3 ?
O4W Na3 O4W 91.0(4) . 2 ?
O4W Na3 O4W 91.0(4) 3 2 ?
O4W Na3 O3W 169.5(4) . 2 ?
O4W Na3 O3W 92.7(3) 3 2 ?
O4W Na3 O3W 98.8(3) 2 2 ?
O4W Na3 O3W 98.8(3) . . ?
O4W Na3 O3W 169.5(4) 3 . ?
O4W Na3 O3W 92.7(3) 2 . ?
O3W Na3 O3W 77.0(4) 2 . ?
O4W Na3 O3W 92.7(3) . 3 ?
O4W Na3 O3W 98.8(3) 3 3 ?
O4W Na3 O3W 169.5(4) 2 3 ?
O3W Na3 O3W 77.0(4) 2 3 ?
O3W Na3 O3W 77.0(4) . 3 ?
O4W Na3 Na4 124.6(3) . . ?
O4W Na3 Na4 124.6(3) 3 . ?
O4W Na3 Na4 124.6(3) 2 . ?
O3W Na3 Na4 46.0(3) 2 . ?
O3W Na3 Na4 46.0(3) . . ?
O3W Na3 Na4 46.0(3) 3 . ?
O3W Na4 O3W 78.9(4) 3 2 ?
O3W Na4 O3W 78.9(4) 3 . ?
O3W Na4 O3W 78.9(4) 2 . ?
O3W Na4 O1S1 142.5(3) 3 6_455 ?
O3W Na4 O1S1 129.9(3) 2 6_455 ?
O3W Na4 O1S1 83.9(3) . 6_455 ?
O3W Na4 O1S1 83.9(3) 3 5 ?
O3W Na4 O1S1 142.5(3) 2 5 ?
O3W Na4 O1S1 129.9(3) . 5 ?
O1S1 Na4 O1S1 82.1(5) 6_455 5 ?
O3W Na4 O1S1 129.9(3) 3 4_445 ?
O3W Na4 O1S1 83.9(3) 2 4_445 ?
O3W Na4 O1S1 142.5(3) . 4_445 ?
O1S1 Na4 O1S1 82.1(5) 6_455 4_445 ?
O1S1 Na4 O1S1 82.1(4) 5 4_445 ?
O3W Na4 Na3 47.2(3) 3 . ?
O3W Na4 Na3 47.2(3) 2 . ?
O3W Na4 Na3 47.2(3) . . ?
O1S1 Na4 Na3 130.7(3) 6_455 . ?
O1S1 Na4 Na3 130.7(3) 5 . ?
O1S1 Na4 Na3 130.7(3) 4_445 . ?
S1 O1S1 Na4 126.2(6) . 7_554 ?
W1 O1WR Ru1 164.5(5) . . ?
W2 O2WR Ru2 163.8(5) . . ?
W1 O12 W2 108.3(3) . . ?
W1 O13 W3 113.2(4) . . ?
W3 O1B W1 142.6(4) 3_565 . ?
W2 O23 W3 113.0(4) . . ?
W3 O3B W2 144.2(4) . 2_665 ?
W1 O123 W2 105.7(3) . . ?
W1 O123 W3 98.2(3) . . ?
W2 O123 W3 98.2(3) . . ?
Na2 O1W Na1 80.1(4) . . ?
Na4 O3W Na3 86.9(4) . . ?