# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2063878'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact  O17A     ..O20      .       2.32 Ang.
RESPONSE: Disordered water molecules of crystallization
;
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: R is 5%
;
_vrf_PLAT430_2_2                 
;
PROBLEM: Short Inter D...A Contact  O2       ..O16      .       2.80 Ang.
RESPONSE: H-bond
;
_vrf_PLAT972_2                   
;
PROBLEM: Check Calcd Resid. Dens.  0.72A   From W3             -2.92 eA-3
RESPONSE: Residual density without any sense
;
_vrf_PLAT973_2                   
;
PROBLEM: Check Calcd Positive Resid. Density on        W3       1.80 eA-3
RESPONSE: Residual density without any sense
;
_vrf_PLAT975_2                   
;
PROBLEM: Check Calcd Resid. Dens.  1.03A   From O18             1.88 eA-3
RESPONSE: Residual density without any sense
;
# Added during the CSD deposition process: Friday 19 February 2021 10:58 AM
# end Validation Reply Form

#analytical data Na5.5H0.5[{(C6H6)Ru}2W8O28(OH)2]*15H2O 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Na3.80 O45 Ru2 W8'
_chemical_formula_weight         2636.52

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   10.3129(4)
_cell_length_b                   16.4452(6)
_cell_length_c                   14.8941(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.446(2)
_cell_angle_gamma                90
_cell_volume                     2456.77(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8307
_cell_measurement_theta_min      2.1844
_cell_measurement_theta_max      26.3565

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.564
_exptl_crystal_F_000             2332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    19.386
_shelx_estimated_absorpt_T_min   0.041
_shelx_estimated_absorpt_T_max   0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            83359
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_av_R_equivalents  0.2008
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.873
_diffrn_reflns_theta_max         31.524
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8082
_reflns_number_gt                5083
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²] where P=(Fo²+2Fc²)/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         8082
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4276(15) 0.7458(10) 0.1553(10) 0.049(4) Uani 1 1 d . . . . .
H1 H 0.357005 0.770666 0.176415 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5541(17) 0.7800(10) 0.1786(11) 0.052(4) Uani 1 1 d . . . . .
H2 H 0.568839 0.829166 0.212873 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6613(15) 0.7411(10) 0.1511(10) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.748482 0.763418 0.168663 0.051 Uiso 1 1 calc R U . . .
C4 C 0.509(2) 0.6375(13) 0.0725(10) 0.064(5) Uani 1 1 d . . . . .
H4 H 0.494618 0.589799 0.035591 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4021(15) 0.6745(10) 0.1006(11) 0.049(4) Uani 1 1 d . . . . .
H5 H 0.314847 0.652241 0.083396 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6395(17) 0.6714(12) 0.0990(10) 0.056(5) Uani 1 1 d . . . . .
H6 H 0.711686 0.645634 0.080601 0.067 Uiso 1 1 calc R U . . .
O1 O 0.5345(7) 0.6706(5) 0.3555(5) 0.0251(17) Uani 1 1 d . . . . .
O2 O 0.5051(8) 0.5403(5) 0.2610(5) 0.0266(17) Uani 1 1 d . . . . .
O3 O 0.2730(8) 0.6090(5) 0.2992(6) 0.0281(18) Uani 1 1 d . . . . .
O4 O 0.4184(8) 0.6049(5) 0.4842(6) 0.0256(17) Uani 1 1 d . . . . .
O5 O 0.6363(7) 0.5368(4) 0.4302(5) 0.0197(15) Uani 1 1 d . . . . .
O6 O 0.3874(7) 0.4636(5) 0.3800(5) 0.0241(16) Uani 1 1 d . . . . .
O7 O 0.5971(8) 0.3943(5) 0.3311(6) 0.0275(18) Uani 1 1 d . . . . .
O8 O 0.8532(8) 0.4592(5) 0.3770(6) 0.0324(19) Uani 1 1 d . . . . .
O9 O 0.7119(9) 0.4655(6) 0.1958(6) 0.034(2) Uani 1 1 d . . . . .
O10 O 0.3552(9) 0.3167(5) 0.2870(6) 0.034(2) Uani 1 1 d . . . . .
O11 O 0.5568(9) 0.2531(5) 0.4153(6) 0.0328(19) Uani 1 1 d . . . . .
O12 O 0.3403(8) 0.3233(5) 0.4646(5) 0.0237(16) Uani 1 1 d . . . . .
O13 O 0.7739(9) 0.7572(5) 0.4052(6) 0.033(2) Uani 1 1 d . . . . .
O14 O 0.8852(8) 0.6154(5) 0.4903(6) 0.0288(18) Uani 1 1 d . . . . .
O15 O 0.7364(7) 0.6058(5) 0.3099(5) 0.0231(16) Uani 1 1 d . . . . .
O16 O 0.346(2) 0.4586(13) 0.1105(14) 0.043(5) Uiso 0.5 1 d . . P . .
O17A O 0.101(3) 0.4818(17) 0.3358(17) 0.057(7) Uiso 0.5 1 d . . P . .
O17B O 0.104(2) 0.4515(14) 0.3085(16) 0.044(5) Uiso 0.5 1 d . . P . .
O18 O 0.059(5) 0.591(3) 0.059(3) 0.072(12) Uiso 0.3 1 d . . P . .
O19 O 0.5328(12) 0.1364(9) 0.2586(10) 0.077(4) Uani 1 1 d . . . . .
O20 O 0.0867(17) 0.5338(10) 0.1887(11) 0.030(4) Uiso 0.5 1 d . . P . .
O21 O -0.109(2) 0.4051(16) 0.1054(16) 0.064(6) Uiso 0.5 1 d . . P . .
O22 O 0.1366(11) 0.2882(7) 0.1019(8) 0.056(3) Uani 1 1 d . . . . .
O23 O 0.5068(10) 0.3199(7) 0.1424(7) 0.049(3) Uani 1 1 d . . . . .
O24 O 0.3547(11) 0.1527(7) 0.0353(7) 0.052(3) Uani 1 1 d . . . . .
O25 O 0.138(3) 0.496(2) 0.048(2) 0.045(8) Uiso 0.3 1 d . . P . .
O26 O 0.285(3) 0.460(2) 0.144(2) 0.061(8) Uiso 0.4 1 d . . P . .
Na1 Na 0.3550(6) 0.2226(4) 0.1688(4) 0.0458(14) Uani 1 1 d . . . . .
Na2A Na 0.145(3) 0.4139(16) 0.1788(19) 0.028(5) Uiso 0.2 1 d . . P . .
Na2B Na 0.113(3) 0.4299(18) 0.142(2) 0.036(6) Uiso 0.2 1 d . . P . .
Na3 Na 0.0373(11) 0.5165(7) 0.4682(9) 0.049(3) Uani 0.5 1 d . . P . .
Ru1 Ru 0.56390(9) 0.65394(6) 0.22215(7) 0.0264(2) Uani 1 1 d . . . . .
W1 W 0.42158(4) 0.57213(3) 0.36553(3) 0.02093(10) Uani 1 1 d . . . . .
W2 W 0.69600(4) 0.48482(3) 0.30718(3) 0.02311(11) Uani 1 1 d . . . . .
W3 W 0.46545(5) 0.34339(3) 0.38866(3) 0.02323(11) Uani 1 1 d . . . . .
W4 W 0.73398(4) 0.65899(3) 0.43394(3) 0.02242(11) Uani 1 1 d . . . . .


_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
C1 C2 1.39(2) . ?
C1 C5 1.42(2) . ?
C1 Ru1 2.144(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.42(2) . ?
C2 Ru1 2.167(15) . ?
C2 H2 0.9500 . ?
C3 C6 1.37(2) . ?
C3 Ru1 2.163(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(3) . ?
C4 C6 1.42(2) . ?
C4 Ru1 2.185(15) . ?
C4 H4 0.9500 . ?
C5 Ru1 2.184(15) . ?
C5 H5 0.9500 . ?
C6 Ru1 2.173(15) . ?
C6 H6 0.9500 . ?
O1 W1 2.020(8) . ?
O1 Ru1 2.096(8) . ?
O1 W4 2.125(8) . ?
O2 W1 2.016(8) . ?
O2 Ru1 2.087(8) . ?
O2 W2 2.134(9) . ?
O3 W1 1.728(8) . ?
O3 Na1 2.399(10) 2 ?
O4 W1 1.855(8) . ?
O4 W3 2.165(8) 3_666 ?
O5 W2 2.235(7) . ?
O5 W4 2.243(7) . ?
O5 W1 2.275(7) . ?
O6 W1 1.841(8) . ?
O6 W3 2.127(8) . ?
O7 W2 1.885(8) . ?
O7 W3 1.955(7) . ?
O8 W2 1.762(8) . ?
O8 Na3 2.267(14) 1_655 ?
O8 Na3 2.353(15) 3_666 ?
O9 W2 1.734(8) . ?
O10 W3 1.726(9) . ?
O10 Na1 2.343(10) . ?
O10 Na2A 2.87(3) . ?
O11 W3 1.753(8) . ?
O12 W4 1.869(7) 3_666 ?
O12 W3 1.933(7) . ?
O13 W4 1.744(8) . ?
O14 W4 1.744(9) . ?
O14 Na3 2.335(14) 1_655 ?
O14 Na3 2.343(13) 3_666 ?
O15 W2 2.031(8) . ?
O15 W4 2.050(8) . ?
O15 Ru1 2.101(8) . ?
O16 O26 0.89(3) . ?
O16 Na2B 2.59(3) . ?
O16 Na2A 2.62(3) . ?
O17A O17B 0.65(3) . ?
O17A Na3 2.29(3) . ?
O17A Na2A 2.72(4) . ?
O17B Na2A 2.16(3) . ?
O17B Na2B 2.53(4) . ?
O17B Na3 2.84(3) . ?
O18 O25 1.78(6) . ?
O18 Na2B 2.92(6) . ?
O19 Na1 2.454(13) . ?
O20 Na2B 1.89(3) . ?
O20 Na2A 2.08(3) . ?
O21 Na2B 2.26(4) . ?
O21 Na2A 2.59(4) . ?
O22 Na2A 2.35(3) . ?
O22 Na2B 2.43(3) . ?
O22 Na1 2.487(13) . ?
O23 Na1 2.335(12) . ?
O24 Na1 2.298(12) . ?
O24 Na3 2.507(17) 2_545 ?
O25 Na2B 1.83(5) . ?
O25 Na2A 2.35(4) . ?
O26 Na2A 1.81(4) . ?
O26 Na2B 1.83(4) . ?
Na1 W1 3.721(6) 2_545 ?
Na1 Na2A 3.84(3) . ?
Na1 Na2B 4.19(3) . ?
Na2A Na2B 0.63(3) . ?
Na3 Na3 1.46(3) 3_566 ?
Ru1 W1 3.1595(10) . ?

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
C2 C1 C5 121.1(15) . . ?
C2 C1 Ru1 72.1(8) . . ?
C5 C1 Ru1 72.4(9) . . ?
C2 C1 H1 119.5 . . ?
C5 C1 H1 119.5 . . ?
Ru1 C1 H1 128.3 . . ?
C1 C2 C3 119.8(17) . . ?
C1 C2 Ru1 70.3(9) . . ?
C3 C2 Ru1 70.8(9) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
Ru1 C2 H2 131.6 . . ?
C6 C3 C2 120.3(16) . . ?
C6 C3 Ru1 71.9(9) . . ?
C2 C3 Ru1 71.0(8) . . ?
C6 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
Ru1 C3 H3 129.6 . . ?
C5 C4 C6 120.3(18) . . ?
C5 C4 Ru1 71.1(9) . . ?
C6 C4 Ru1 70.5(9) . . ?
C5 C4 H4 119.9 . . ?
C6 C4 H4 119.9 . . ?
Ru1 C4 H4 131.3 . . ?
C4 C5 C1 118.3(15) . . ?
C4 C5 Ru1 71.2(9) . . ?
C1 C5 Ru1 69.4(8) . . ?
C4 C5 H5 120.8 . . ?
C1 C5 H5 120.8 . . ?
Ru1 C5 H5 131.1 . . ?
C3 C6 C4 120.2(18) . . ?
C3 C6 Ru1 71.1(9) . . ?
C4 C6 Ru1 71.4(9) . . ?
C3 C6 H6 119.9 . . ?
C4 C6 H6 119.9 . . ?
Ru1 C6 H6 130.0 . . ?
W1 O1 Ru1 100.3(4) . . ?
W1 O1 W4 112.9(4) . . ?
Ru1 O1 W4 100.1(3) . . ?
W1 O2 Ru1 100.7(4) . . ?
W1 O2 W2 113.0(4) . . ?
Ru1 O2 W2 99.6(3) . . ?
W1 O3 Na1 128.0(5) . 2 ?
W1 O4 W3 144.9(4) . 3_666 ?
W2 O5 W4 98.9(3) . . ?
W2 O5 W1 100.2(3) . . ?
W4 O5 W1 99.7(3) . . ?
W1 O6 W3 145.9(4) . . ?
W2 O7 W3 152.0(5) . . ?
W2 O8 Na3 141.4(6) . 1_655 ?
W2 O8 Na3 134.7(5) . 3_666 ?
Na3 O8 Na3 36.7(7) 1_655 3_666 ?
W3 O10 Na1 135.4(5) . . ?
W3 O10 Na2A 127.5(7) . . ?
Na1 O10 Na2A 94.5(6) . . ?
W4 O12 W3 154.4(5) 3_666 . ?
W4 O14 Na3 140.6(5) . 1_655 ?
W4 O14 Na3 136.0(5) . 3_666 ?
Na3 O14 Na3 36.3(6) 1_655 3_666 ?
W2 O15 W4 113.0(3) . . ?
W2 O15 Ru1 102.5(3) . . ?
W4 O15 Ru1 102.4(3) . . ?
O26 O16 Na2B 25(2) . . ?
O26 O16 Na2A 20(2) . . ?
Na2B O16 Na2A 13.8(7) . . ?
O17B O17A Na3 143(4) . . ?
O17B O17A Na2A 26(3) . . ?
Na3 O17A Na2A 168.4(14) . . ?
O17A O17B Na2A 146(4) . . ?
O17A O17B Na2B 138(4) . . ?
Na2A O17B Na2B 12.5(9) . . ?
O17A O17B Na3 29(3) . . ?
Na2A O17B Na3 173.7(13) . . ?
Na2B O17B Na3 161.4(12) . . ?
O25 O18 Na2B 36.7(15) . . ?
Na2B O20 Na2A 17.4(9) . . ?
Na2B O21 Na2A 12.6(8) . . ?
Na2A O22 Na2B 15.0(7) . . ?
Na2A O22 Na1 105.0(8) . . ?
Na2B O22 Na1 116.7(8) . . ?
Na1 O24 Na3 123.6(6) . 2_545 ?
O18 O25 Na2B 108(2) . . ?
O18 O25 Na2A 111(2) . . ?
Na2B O25 Na2A 9.6(11) . . ?
O16 O26 Na2A 150(4) . . ?
O16 O26 Na2B 143(3) . . ?
Na2A O26 Na2B 19.9(10) . . ?
O24 Na1 O23 93.6(4) . . ?
O24 Na1 O10 168.7(5) . . ?
O23 Na1 O10 77.9(4) . . ?
O24 Na1 O3 83.8(4) . 2_545 ?
O23 Na1 O3 171.4(5) . 2_545 ?
O10 Na1 O3 105.6(4) . 2_545 ?
O24 Na1 O19 91.9(5) . . ?
O23 Na1 O19 92.4(5) . . ?
O10 Na1 O19 95.9(5) . . ?
O3 Na1 O19 79.5(4) 2_545 . ?
O24 Na1 O22 92.9(4) . . ?
O23 Na1 O22 102.4(5) . . ?
O10 Na1 O22 81.8(4) . . ?
O3 Na1 O22 85.9(4) 2_545 . ?
O19 Na1 O22 164.0(5) . . ?
O24 Na1 W1 72.6(3) . 2_545 ?
O23 Na1 W1 162.8(4) . 2_545 ?
O10 Na1 W1 114.2(3) . 2_545 ?
O3 Na1 W1 21.5(2) 2_545 2_545 ?
O19 Na1 W1 98.2(4) . 2_545 ?
O22 Na1 W1 68.9(3) . 2_545 ?
O24 Na1 Na2A 123.8(5) . . ?
O23 Na1 Na2A 81.5(5) . . ?
O10 Na1 Na2A 48.1(5) . . ?
O3 Na1 Na2A 106.8(5) 2_545 . ?
O19 Na1 Na2A 144.0(6) . . ?
O22 Na1 Na2A 36.3(5) . . ?
W1 Na1 Na2A 97.4(4) 2_545 . ?
O24 Na1 Na2B 116.4(5) . . ?
O23 Na1 Na2B 80.4(5) . . ?
O10 Na1 Na2B 55.3(5) . . ?
O3 Na1 Na2B 108.1(5) 2_545 . ?
O19 Na1 Na2B 151.1(6) . . ?
O22 Na1 Na2B 31.2(5) . . ?
W1 Na1 Na2B 96.2(4) 2_545 . ?
Na2A Na1 Na2B 7.5(5) . . ?
Na2B Na2A O26 82(4) . . ?
Na2B Na2A O20 64(4) . . ?
O26 Na2A O20 83.5(15) . . ?
Na2B Na2A O17B 120(4) . . ?
O26 Na2A O17B 118.2(17) . . ?
O20 Na2A O17B 62.9(10) . . ?
Na2B Na2A O25 29(4) . . ?
O26 Na2A O25 52.8(15) . . ?
O20 Na2A O25 63.9(12) . . ?
O17B Na2A O25 126.7(16) . . ?
Na2B Na2A O22 89(4) . . ?
O26 Na2A O22 99.7(15) . . ?
O20 Na2A O22 152.8(15) . . ?
O17B Na2A O22 133.9(14) . . ?
O25 Na2A O22 96.4(13) . . ?
Na2B Na2A O21 52(4) . . ?
O26 Na2A O21 134.0(18) . . ?
O20 Na2A O21 78.6(11) . . ?
O17B Na2A O21 90.3(11) . . ?
O25 Na2A O21 81.4(13) . . ?
O22 Na2A O21 80.0(10) . . ?
Na2B Na2A O16 81(4) . . ?
O26 Na2A O16 9.7(12) . . ?
O20 Na2A O16 91.7(11) . . ?
O17B Na2A O16 127.1(13) . . ?
O25 Na2A O16 52.6(11) . . ?
O22 Na2A O16 90.0(9) . . ?
O21 Na2A O16 131.6(13) . . ?
Na2B Na2A O17A 115(4) . . ?
O26 Na2A O17A 112.2(16) . . ?
O20 Na2A O17A 56.0(9) . . ?
O17B Na2A O17A 7.7(9) . . ?
O25 Na2A O17A 119.6(14) . . ?
O22 Na2A O17A 141.6(13) . . ?
O21 Na2A O17A 91.8(11) . . ?
O16 Na2A O17A 121.5(12) . . ?
Na2B Na2A O10 154(4) . . ?
O26 Na2A O10 81.1(14) . . ?
O20 Na2A O10 133.1(12) . . ?
O17B Na2A O10 86.4(11) . . ?
O25 Na2A O10 131.1(13) . . ?
O22 Na2A O10 73.8(8) . . ?
O21 Na2A O10 139.7(12) . . ?
O16 Na2A O10 79.1(8) . . ?
O17A Na2A O10 90.1(10) . . ?
Na2B Na2A Na1 119(4) . . ?
O26 Na2A Na1 80.6(13) . . ?
O20 Na2A Na1 162.8(11) . . ?
O17B Na2A Na1 119.9(12) . . ?
O25 Na2A Na1 110.3(12) . . ?
O22 Na2A Na1 38.7(5) . . ?
O21 Na2A Na1 117.4(10) . . ?
O16 Na2A Na1 73.2(7) . . ?
O17A Na2A Na1 125.2(11) . . ?
O10 Na2A Na1 37.4(4) . . ?
Na2A Na2B O26 78(4) . . ?
Na2A Na2B O25 141(5) . . ?
O26 Na2B O25 63.1(17) . . ?
Na2A Na2B O20 98(4) . . ?
O26 Na2B O20 88.5(17) . . ?
O25 Na2B O20 78.5(17) . . ?
Na2A Na2B O21 115(4) . . ?
O26 Na2B O21 166(2) . . ?
O25 Na2B O21 103.6(19) . . ?
O20 Na2B O21 91.4(14) . . ?
Na2A Na2B O22 76(4) . . ?
O26 Na2B O22 96.5(16) . . ?
O25 Na2B O22 110.1(17) . . ?
O20 Na2B O22 171.3(17) . . ?
O21 Na2B O22 85.4(12) . . ?
Na2A Na2B O17B 48(4) . . ?
O26 Na2B O17B 101.8(17) . . ?
O25 Na2B O17B 134.9(19) . . ?
O20 Na2B O17B 58.0(10) . . ?
O21 Na2B O17B 89.6(12) . . ?
O22 Na2B O17B 113.8(13) . . ?
Na2A Na2B O16 85(4) . . ?
O26 Na2B O16 12.1(11) . . ?
O25 Na2B O16 57.1(14) . . ?
O20 Na2B O16 97.0(13) . . ?
O21 Na2B O16 156.4(16) . . ?
O22 Na2B O16 89.0(10) . . ?
O17B Na2B O16 113.5(13) . . ?
Na2A Na2B O18 139(4) . . ?
O26 Na2B O18 81.4(17) . . ?
O25 Na2B O18 35.5(15) . . ?
O20 Na2B O18 46.1(12) . . ?
O21 Na2B O18 88.7(15) . . ?
O22 Na2B O18 141.7(15) . . ?
O17B Na2B O18 103.9(14) . . ?
O16 Na2B O18 81.5(13) . . ?
Na2A Na2B Na1 53(4) . . ?
O26 Na2B Na1 70.5(13) . . ?
O25 Na2B Na1 111.8(15) . . ?
O20 Na2B Na1 146.7(14) . . ?
O21 Na2B Na1 115.0(12) . . ?
O22 Na2B Na1 32.1(5) . . ?
O17B Na2B Na1 100.3(10) . . ?
O16 Na2B Na1 67.1(8) . . ?
O18 Na2B Na1 146.1(13) . . ?
Na3 Na3 O8 74.9(9) 3_566 1_455 ?
Na3 Na3 O17A 140.1(13) 3_566 . ?
O8 Na3 O17A 75.5(8) 1_455 . ?
Na3 Na3 O14 72.2(8) 3_566 1_455 ?
O8 Na3 O14 83.0(5) 1_455 1_455 ?
O17A Na3 O14 129.1(9) . 1_455 ?
Na3 Na3 O14 71.6(8) 3_566 3_666 ?
O8 Na3 O14 87.7(5) 1_455 3_666 ?
O17A Na3 O14 81.2(8) . 3_666 ?
O14 Na3 O14 143.7(6) 1_455 3_666 ?
Na3 Na3 O8 68.4(9) 3_566 3_666 ?
O8 Na3 O8 143.3(7) 1_455 3_666 ?
O17A Na3 O8 135.8(8) . 3_666 ?
O14 Na3 O8 85.9(5) 1_455 3_666 ?
O14 Na3 O8 81.0(5) 3_666 3_666 ?
Na3 Na3 O24 130.6(11) 3_566 2 ?
O8 Na3 O24 132.3(6) 1_455 2 ?
O17A Na3 O24 89.2(9) . 2 ?
O14 Na3 O24 72.4(4) 1_455 2 ?
O14 Na3 O24 134.9(6) 3_666 2 ?
O8 Na3 O24 75.8(5) 3_666 2 ?
Na3 Na3 O17B 132.3(11) 3_566 . ?
O8 Na3 O17B 70.9(6) 1_455 . ?
O17A Na3 O17B 8.0(9) . . ?
O14 Na3 O17B 133.1(7) 1_455 . ?
O14 Na3 O17B 74.8(6) 3_666 . ?
O8 Na3 O17B 137.0(7) 3_666 . ?
O24 Na3 O17B 97.1(7) 2 . ?
O2 Ru1 O1 74.9(3) . . ?
O2 Ru1 O15 75.5(3) . . ?
O1 Ru1 O15 75.4(3) . . ?
O2 Ru1 C1 123.9(5) . . ?
O1 Ru1 C1 97.2(5) . . ?
O15 Ru1 C1 157.3(6) . . ?
O2 Ru1 C3 157.9(5) . . ?
O1 Ru1 C3 124.3(5) . . ?
O15 Ru1 C3 97.6(4) . . ?
C1 Ru1 C3 68.6(5) . . ?
O2 Ru1 C2 160.5(5) . . ?
O1 Ru1 C2 98.7(5) . . ?
O15 Ru1 C2 121.3(5) . . ?
C1 Ru1 C2 37.6(6) . . ?
C3 Ru1 C2 38.2(6) . . ?
O2 Ru1 C6 122.4(6) . . ?
O1 Ru1 C6 160.5(5) . . ?
O15 Ru1 C6 99.0(5) . . ?
C1 Ru1 C6 80.8(6) . . ?
C3 Ru1 C6 36.9(6) . . ?
C2 Ru1 C6 67.8(7) . . ?
O2 Ru1 C5 98.8(5) . . ?
O1 Ru1 C5 120.9(5) . . ?
O15 Ru1 C5 161.2(5) . . ?
C1 Ru1 C5 38.2(6) . . ?
C3 Ru1 C5 81.0(5) . . ?
C2 Ru1 C5 68.3(6) . . ?
C6 Ru1 C5 68.6(6) . . ?
O2 Ru1 C4 98.6(6) . . ?
O1 Ru1 C4 157.4(6) . . ?
O15 Ru1 C4 124.6(6) . . ?
C1 Ru1 C4 68.2(7) . . ?
C3 Ru1 C4 67.7(7) . . ?
C2 Ru1 C4 80.2(7) . . ?
C6 Ru1 C4 38.1(7) . . ?
C5 Ru1 C4 37.6(7) . . ?
O2 Ru1 W1 38.8(2) . . ?
O1 Ru1 W1 39.0(2) . . ?
O15 Ru1 W1 83.02(19) . . ?
C1 Ru1 W1 104.9(4) . . ?
C3 Ru1 W1 162.7(4) . . ?
C2 Ru1 W1 127.8(4) . . ?
C6 Ru1 W1 160.2(5) . . ?
C5 Ru1 W1 103.9(4) . . ?
C4 Ru1 W1 126.0(5) . . ?
O3 W1 O6 103.8(4) . . ?
O3 W1 O4 103.5(4) . . ?
O6 W1 O4 97.1(3) . . ?
O3 W1 O2 97.5(4) . . ?
O6 W1 O2 88.1(3) . . ?
O4 W1 O2 156.4(3) . . ?
O3 W1 O1 97.3(4) . . ?
O6 W1 O1 156.2(3) . . ?
O4 W1 O1 88.6(3) . . ?
O2 W1 O1 78.1(3) . . ?
O3 W1 O5 167.9(3) . . ?
O6 W1 O5 84.1(3) . . ?
O4 W1 O5 84.4(3) . . ?
O2 W1 O5 73.3(3) . . ?
O1 W1 O5 73.4(3) . . ?
O3 W1 Ru1 87.3(3) . . ?
O6 W1 Ru1 128.6(2) . . ?
O4 W1 Ru1 129.3(2) . . ?
O2 W1 Ru1 40.5(2) . . ?
O1 W1 Ru1 40.7(2) . . ?
O5 W1 Ru1 80.54(18) . . ?
O3 W1 Na1 30.5(3) . 2 ?
O6 W1 Na1 119.9(3) . 2 ?
O4 W1 Na1 75.8(3) . 2 ?
O2 W1 Na1 121.2(3) . 2 ?
O1 W1 Na1 83.9(2) . 2 ?
O5 W1 Na1 150.2(2) . 2 ?
Ru1 W1 Na1 94.91(9) . 2 ?
O9 W2 O8 104.0(4) . . ?
O9 W2 O7 102.3(4) . . ?
O8 W2 O7 99.4(4) . . ?
O9 W2 O15 97.7(4) . . ?
O8 W2 O15 93.8(4) . . ?
O7 W2 O15 152.5(3) . . ?
O9 W2 O2 93.2(4) . . ?
O8 W2 O2 161.1(3) . . ?
O7 W2 O2 84.2(3) . . ?
O15 W2 O2 75.9(3) . . ?
O9 W2 O5 163.8(4) . . ?
O8 W2 O5 89.9(3) . . ?
O7 W2 O5 83.3(3) . . ?
O15 W2 O5 72.7(3) . . ?
O2 W2 O5 72.0(3) . . ?
O10 W3 O11 101.1(4) . . ?
O10 W3 O12 94.4(4) . . ?
O11 W3 O12 96.9(4) . . ?
O10 W3 O7 96.2(4) . . ?
O11 W3 O7 94.0(4) . . ?
O12 W3 O7 163.1(3) . . ?
O10 W3 O6 91.2(4) . . ?
O11 W3 O6 167.5(4) . . ?
O12 W3 O6 84.2(3) . . ?
O7 W3 O6 82.4(3) . . ?
O10 W3 O4 170.0(4) . 3_666 ?
O11 W3 O4 88.6(4) . 3_666 ?
O12 W3 O4 82.2(3) . 3_666 ?
O7 W3 O4 85.2(3) . 3_666 ?
O6 W3 O4 79.2(3) . 3_666 ?
O13 W4 O14 105.3(4) . . ?
O13 W4 O12 102.6(4) . 3_666 ?
O14 W4 O12 99.4(4) . 3_666 ?
O13 W4 O15 96.9(4) . . ?
O14 W4 O15 93.5(3) . . ?
O12 W4 O15 152.7(3) 3_666 . ?
O13 W4 O1 92.1(4) . . ?
O14 W4 O1 160.8(3) . . ?
O12 W4 O1 84.5(3) 3_666 . ?
O15 W4 O1 75.9(3) . . ?
O13 W4 O5 162.5(3) . . ?
O14 W4 O5 89.4(3) . . ?
O12 W4 O5 83.9(3) 3_666 . ?
O15 W4 O5 72.2(3) . . ?
O1 W4 O5 72.2(3) . . ?

_refine_diff_density_max         2.373
_refine_diff_density_min         -2.985
_refine_diff_density_rms         0.449

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2063879'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_3                   
;
PROBLEM: Short Inter D...A Contact  O31      ..O37      .       2.49 Ang.
RESPONSE: H-bond
;
_vrf_PLAT201_3                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: Water molecules with small occupancies
;
_vrf_PLAT430_3_2                 
;
PROBLEM: Short Inter D...A Contact  O8       ..O30      .       2.79 Ang.
RESPONSE: H-bond
;
_vrf_PLAT971_3                   
;
PROBLEM: Check Calcd Resid. Dens.  0.76A   From W2              3.01 eA-3
RESPONSE: Residual density without any sense
;
_vrf_PLAT975_3                   
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From O25             1.54 eA-3
RESPONSE: Residual density without any sense
;
# Added during the CSD deposition process: Friday 19 February 2021 10:58 AM
# end Validation Reply Form

#analytical data Na5H[{(C6H6)Ru}2W8O28(OH)2]*22H2O
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Na6 O52 Ru2 W8'
_chemical_formula_weight         2799.10

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.8211(11)
_cell_length_b                   16.9966(7)
_cell_length_c                   17.3342(7)
_cell_angle_alpha                90
_cell_angle_beta                 127.7430(10)
_cell_angle_gamma                90
_cell_volume                     6015.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9096
_cell_measurement_theta_min      2.5404
_cell_measurement_theta_max      31.4103

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.091
_exptl_crystal_F_000             4984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    15.866
_shelx_estimated_absorpt_T_min   0.143
_shelx_estimated_absorpt_T_max   0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            59528
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.995
_diffrn_reflns_theta_max         31.518
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10009
_reflns_number_gt                8603
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+125.0742P] where P=(Fo²+2Fc²)/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         10009
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6028(5) 0.4536(6) 0.0881(6) 0.044(2) Uani 1 1 d . . . . .
H1 H 0.628722 0.435470 0.069777 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6135(4) 0.5289(5) 0.1284(5) 0.0335(17) Uani 1 1 d . . . . .
H2 H 0.645868 0.562483 0.136467 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5754(4) 0.5536(4) 0.1565(5) 0.0316(16) Uani 1 1 d . . . . .
H3 H 0.582682 0.604307 0.184624 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5273(4) 0.5055(5) 0.1442(5) 0.0353(18) Uani 1 1 d . . . . .
H4 H 0.501498 0.523091 0.162894 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5176(4) 0.4305(5) 0.1036(6) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.485438 0.396665 0.096032 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5538(5) 0.4050(4) 0.0747(5) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.545739 0.354643 0.045604 0.051 Uiso 1 1 calc R U . . .
O1 O 0.61743(19) 0.3819(2) 0.3283(3) 0.0139(7) Uani 1 1 d . . . . .
O2 O 0.6912(2) 0.3563(2) 0.2826(3) 0.0146(7) Uani 1 1 d . . . . .
O3 O 0.6523(2) 0.2494(2) 0.4314(3) 0.0159(8) Uani 1 1 d . . . . .
O4 O 0.7352(2) 0.2205(2) 0.3830(3) 0.0162(8) Uani 1 1 d . . . . .
O5 O 0.7410(2) 0.3659(2) 0.4629(3) 0.0147(7) Uani 1 1 d . . . . .
O6 O 0.8218(2) 0.3315(2) 0.4137(3) 0.0190(8) Uani 1 1 d . . . . .
O7 O 0.7783(2) 0.4670(3) 0.2985(4) 0.0262(10) Uani 1 1 d . . . . .
O8 O 0.8338(2) 0.4776(3) 0.4931(4) 0.0244(9) Uani 1 1 d . . . . .
O9 O 0.8082(3) 0.1928(3) 0.3219(3) 0.0274(10) Uani 1 1 d . . . . .
O10 O 0.9209(2) 0.2263(3) 0.5015(4) 0.0256(10) Uani 1 1 d . . . . .
O11 O 0.6631(2) 0.3862(2) 0.5187(3) 0.0172(8) Uani 1 1 d . . . . .
O12 O 0.7434(2) 0.5114(3) 0.5491(3) 0.0230(9) Uani 1 1 d . . . . .
O13 O 0.6992(2) 0.4880(2) 0.3608(3) 0.0154(7) Uani 1 1 d . . . . .
O14 O 0.6114(2) 0.5258(3) 0.4024(3) 0.0231(9) Uani 1 1 d . . . . .
O15 O 0.7856(3) 0.1485(3) 0.1492(4) 0.0397(14) Uani 1 1 d . . . . .
O16 O 0.7229(4) 0.1713(5) -0.0732(6) 0.0334(18) Uiso 0.65 1 d . . P . .
O17 O 0.6149(5) 0.1241(6) -0.0113(7) 0.055(2) Uiso 0.8 1 d . . P . .
O18 O 0.6757(3) 0.0911(4) 0.2436(5) 0.0515(18) Uani 1 1 d . . . . .
O19 O 0.6895(3) 0.2621(4) 0.1544(4) 0.0378(13) Uani 1 1 d . . . . .
O20A O 0.5075(6) 0.2341(7) -0.0438(8) 0.074(3) Uiso 0.8 1 d . . P . .
O21 O 0.6006(2) 0.2355(2) 0.2348(3) 0.0200(8) Uani 1 1 d . . . . .
O22 O 0.500000 0.1131(7) 0.250000 0.068(3) Uiso 1 2 d S . P . .
O23 O 0.500000 0.3106(4) 0.250000 0.0297(15) Uiso 1 2 d S . P . .
O24 O 0.6198(5) 0.3152(6) -0.1170(7) 0.045(2) Uiso 0.65 1 d . . P . .
O25 O 0.5044(7) 0.0980(9) 0.0681(11) 0.055(4) Uiso 0.5 1 d . . P . .
O26 O 0.5692(13) 0.3228(15) -0.1485(18) 0.070(6) Uiso 0.35 1 d . . P . .
O27 O 0.4961(10) 0.2483(13) -0.2097(15) 0.042(5) Uiso 0.3 1 d . . P . .
O28 O 0.7673(11) 0.1789(13) -0.0493(16) 0.058(5) Uiso 0.35 1 d . . P . .
O29 O 1.000000 0.605(3) 0.750000 0.080(12) Uiso 0.3 2 d S . P . .
O30 O 0.8937(4) 0.4787(5) 0.6921(6) 0.051(2) Uiso 0.8 1 d . . P . .
O31 O 0.6453(7) 0.1540(9) -0.2727(11) 0.037(3) Uiso 0.4 1 d . . P . .
O32 O 0.6225(14) 0.1002(18) -0.284(2) 0.066(7) Uiso 0.3 1 d . . P . .
O33 O 0.9876(17) 0.618(2) 0.795(3) 0.051(8) Uiso 0.2 1 d . . P . .
O34 O 0.5246(17) 0.063(2) -0.350(2) 0.046(7) Uiso 0.2 1 d . . P . .
O35 O 0.6560(19) 0.145(2) -0.031(3) 0.057(9) Uiso 0.2 1 d . . P . .
O36 O 0.617(2) 0.220(3) -0.273(4) 0.054(12) Uiso 0.15 1 d . . P . .
O37 O 0.566(2) 0.053(3) -0.391(4) 0.082(13) Uiso 0.2 1 d . . P . .
Na1 Na 0.6925(3) 0.2285(3) 0.0216(4) 0.0390(11) Uani 0.7 1 d . . P . .
Na2 Na 0.6000(2) 0.1684(3) 0.1034(3) 0.0630(12) Uani 1 1 d . . . . .
Na3 Na 0.4869(2) 0.2070(2) 0.1463(3) 0.0528(10) Uani 1 1 d . . . . .
Na4 Na 0.6683(8) 0.2522(9) -0.1110(11) 0.061(4) Uiso 0.3 1 d . . P . .
Ru1 Ru 0.61913(2) 0.44207(3) 0.22517(3) 0.01475(8) Uani 1 1 d . . . . .
W1 W 0.66362(2) 0.28176(2) 0.34191(2) 0.01211(5) Uani 1 1 d . . . . .
W2 W 0.83641(2) 0.21861(2) 0.44012(2) 0.01536(5) Uani 1 1 d . . . . .
W3 W 0.77548(2) 0.42415(2) 0.38705(2) 0.01567(5) Uani 1 1 d . . . . .
W4 W 0.67630(2) 0.45984(2) 0.45042(2) 0.01420(5) Uani 1 1 d . . . . .


_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
C1 C2 1.401(12) . ?
C1 C6 1.407(14) . ?
C1 Ru1 2.154(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.403(12) . ?
C2 Ru1 2.171(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(12) . ?
C3 Ru1 2.154(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(13) . ?
C4 Ru1 2.163(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(15) . ?
C5 Ru1 2.142(8) . ?
C5 H5 0.9500 . ?
C6 Ru1 2.159(7) . ?
C6 H6 0.9500 . ?
O1 W1 2.008(4) . ?
O1 Ru1 2.084(4) . ?
O1 W4 2.146(4) . ?
O2 W1 2.016(4) . ?
O2 Ru1 2.076(4) . ?
O2 W3 2.126(4) . ?
O3 W1 1.829(4) . ?
O3 W2 2.133(4) 7_656 ?
O4 W1 1.842(4) . ?
O4 W2 2.155(4) . ?
O5 W3 2.220(4) . ?
O5 W4 2.224(4) . ?
O5 W1 2.304(4) . ?
O6 W3 1.857(4) . ?
O6 W2 1.955(4) . ?
O7 W3 1.741(4) . ?
O8 W3 1.755(5) . ?
O9 W2 1.759(4) . ?
O10 W2 1.751(5) . ?
O10 Na3 2.292(7) 8_556 ?
O11 W4 1.890(4) . ?
O11 W2 1.917(4) 7_656 ?
O12 W4 1.751(4) . ?
O13 W4 2.031(4) . ?
O13 W3 2.040(4) . ?
O13 Ru1 2.112(4) . ?
O14 W4 1.746(5) . ?
O15 Na4 2.382(17) 7_655 ?
O15 Na1 2.451(8) . ?
O16 O28 0.96(2) . ?
O16 Na4 1.783(18) . ?
O16 Na1 2.417(10) . ?
O16 Na1 2.465(10) 7_655 ?
O16 Na4 2.965(18) 7_655 ?
O17 O35 1.35(4) . ?
O17 Na2 2.368(11) . ?
O17 Na1 2.467(11) . ?
O18 Na2 2.375(9) . ?
O19 Na1 2.418(7) . ?
O19 Na2 2.482(8) . ?
O20A Na2 2.449(12) . ?
O21 W1 1.737(4) . ?
O21 Na3 2.386(6) . ?
O21 Na2 2.539(6) . ?
O22 Na3 2.270(10) . ?
O22 Na3 2.270(10) 2_655 ?
O23 Na3 2.387(7) 2_655 ?
O23 Na3 2.387(7) . ?
O24 O26 1.07(2) . ?
O24 Na4 1.600(19) . ?
O24 Na1 2.439(11) . ?
O25 Na2 2.461(16) . ?
O25 Na3 2.495(16) . ?
O26 Na4 2.52(3) . ?
O27 O27 1.53(4) 2_654 ?
O28 Na1 1.78(2) 7_655 ?
O28 Na4 2.43(3) . ?
O28 Na4 2.49(3) 7_655 ?
O28 Na1 2.98(2) . ?
O29 O33 1.03(4) . ?
O29 O33 1.03(4) 2_756 ?
O31 O32 1.04(3) . ?
O31 O36 1.32(5) . ?
O31 Na4 2.99(2) . ?
O32 O37 1.70(6) . ?
O33 O34 1.51(5) 4_655 ?
O34 O37 1.62(6) . ?
O35 Na1 1.63(4) . ?
O35 Na4 2.42(4) . ?
O36 Na4 2.33(5) . ?
Na1 Na4 2.019(16) . ?
Na1 Na4 2.935(17) 7_655 ?
Na1 Na1 3.554(10) 7_655 ?
Na2 Na3 3.489(7) . ?
Na3 Na3 3.225(9) 2_655 ?
Na3 W2 3.531(4) 8_455 ?
Ru1 W1 3.1611(5) . ?

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
C2 C1 C6 120.0(8) . . ?
C2 C1 Ru1 71.8(4) . . ?
C6 C1 Ru1 71.1(5) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
Ru1 C1 H1 129.5 . . ?
C1 C2 C3 118.8(7) . . ?
C1 C2 Ru1 70.4(4) . . ?
C3 C2 Ru1 70.4(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
Ru1 C2 H2 131.1 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 Ru1 71.6(4) . . ?
C2 C3 Ru1 71.7(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
Ru1 C3 H3 130.0 . . ?
C3 C4 C5 118.7(8) . . ?
C3 C4 Ru1 70.9(4) . . ?
C5 C4 Ru1 70.2(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
Ru1 C4 H4 130.9 . . ?
C6 C5 C4 121.1(8) . . ?
C6 C5 Ru1 72.0(5) . . ?
C4 C5 Ru1 71.8(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
Ru1 C5 H5 129.2 . . ?
C5 C6 C1 120.0(8) . . ?
C5 C6 Ru1 70.7(5) . . ?
C1 C6 Ru1 70.8(4) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
Ru1 C6 H6 131.2 . . ?
W1 O1 Ru1 101.16(17) . . ?
W1 O1 W4 113.35(18) . . ?
Ru1 O1 W4 99.72(16) . . ?
W1 O2 Ru1 101.15(18) . . ?
W1 O2 W3 113.80(18) . . ?
Ru1 O2 W3 100.22(17) . . ?
W1 O3 W2 144.9(2) . 7_656 ?
W1 O4 W2 146.4(2) . . ?
W3 O5 W4 99.90(16) . . ?
W3 O5 W1 100.16(15) . . ?
W4 O5 W1 100.10(16) . . ?
W3 O6 W2 153.2(2) . . ?
W2 O10 Na3 121.1(3) . 8_556 ?
W4 O11 W2 152.4(2) . 7_656 ?
W4 O13 W3 113.39(18) . . ?
W4 O13 Ru1 102.62(18) . . ?
W3 O13 Ru1 101.85(17) . . ?
Na4 O15 Na1 74.8(4) 7_655 . ?
O28 O16 Na4 121.5(17) . . ?
O28 O16 Na1 116.9(15) . . ?
Na4 O16 Na1 55.0(6) . . ?
O28 O16 Na1 36.1(15) . 7_655 ?
Na4 O16 Na1 85.8(6) . 7_655 ?
Na1 O16 Na1 93.4(3) . 7_655 ?
O28 O16 Na4 51.8(15) . 7_655 ?
Na4 O16 Na4 94.2(6) . 7_655 ?
Na1 O16 Na4 65.2(4) . 7_655 ?
Na1 O16 Na4 42.4(4) 7_655 7_655 ?
O35 O17 Na2 133.4(18) . . ?
O35 O17 Na1 38.2(17) . . ?
Na2 O17 Na1 95.9(4) . . ?
Na1 O19 Na2 94.3(3) . . ?
W1 O21 Na3 139.3(3) . . ?
W1 O21 Na2 130.5(3) . . ?
Na3 O21 Na2 90.2(2) . . ?
Na3 O22 Na3 90.6(5) . 2_655 ?
Na3 O23 Na3 85.0(3) 2_655 . ?
O26 O24 Na4 140.8(18) . . ?
O26 O24 Na1 122.5(16) . . ?
Na4 O24 Na1 55.4(7) . . ?
Na2 O25 Na3 89.5(5) . . ?
O24 O26 Na4 23.6(11) . . ?
O16 O28 Na1 125(2) . 7_655 ?
O16 O28 Na4 38.8(12) . . ?
Na1 O28 Na4 87.0(10) 7_655 . ?
O16 O28 Na4 110.5(18) . 7_655 ?
Na1 O28 Na4 53.3(7) 7_655 7_655 ?
Na4 O28 Na4 93.1(9) . 7_655 ?
O16 O28 Na1 46.4(13) . . ?
Na1 O28 Na1 93.2(9) 7_655 . ?
Na4 O28 Na1 42.4(5) . . ?
Na4 O28 Na1 64.2(6) 7_655 . ?
O33 O29 O33 155(7) . 2_756 ?
O32 O31 O36 120(3) . . ?
O32 O31 Na4 116(2) . . ?
O36 O31 Na4 48(2) . . ?
O31 O32 O37 129(3) . . ?
O29 O33 O34 129(5) . 4_655 ?
O33 O34 O37 143(3) 4_645 . ?
O17 O35 Na1 111(3) . . ?
O17 O35 Na4 138(2) . . ?
Na1 O35 Na4 55.8(12) . . ?
O31 O36 Na4 107(3) . . ?
O34 O37 O32 80(3) . . ?
O35 Na1 O28 162.9(16) . 7_655 ?
O35 Na1 Na4 82.1(15) . . ?
O28 Na1 Na4 81.6(9) 7_655 . ?
O35 Na1 O16 65.5(14) . . ?
O28 Na1 O16 99.2(8) 7_655 . ?
Na4 Na1 O16 46.3(5) . . ?
O35 Na1 O19 113.3(14) . . ?
O28 Na1 O19 83.5(8) 7_655 . ?
Na4 Na1 O19 150.2(5) . . ?
O16 Na1 O19 162.8(3) . . ?
O35 Na1 O24 97.9(14) . . ?
O28 Na1 O24 72.7(8) 7_655 . ?
Na4 Na1 O24 40.7(5) . . ?
O16 Na1 O24 87.0(3) . . ?
O19 Na1 O24 109.9(3) . . ?
O35 Na1 O15 86.4(14) . . ?
O28 Na1 O15 99.2(8) 7_655 . ?
Na4 Na1 O15 126.0(5) . . ?
O16 Na1 O15 81.0(3) . . ?
O19 Na1 O15 81.8(2) . . ?
O24 Na1 O15 164.3(4) . . ?
O35 Na1 O16 151.6(14) . 7_655 ?
O28 Na1 O16 18.5(7) 7_655 7_655 ?
Na4 Na1 O16 82.2(5) . 7_655 ?
O16 Na1 O16 86.6(3) . 7_655 ?
O19 Na1 O16 91.7(3) . 7_655 ?
O24 Na1 O16 85.2(3) . 7_655 ?
O15 Na1 O16 83.9(3) . 7_655 ?
O35 Na1 O17 30.7(14) . . ?
O28 Na1 O17 162.6(8) 7_655 . ?
Na4 Na1 O17 103.8(5) . . ?
O16 Na1 O17 96.3(3) . . ?
O19 Na1 O17 84.0(3) . . ?
O24 Na1 O17 100.4(4) . . ?
O15 Na1 O17 91.1(3) . . ?
O16 Na1 O17 173.8(4) 7_655 . ?
O35 Na1 Na4 119.5(14) . 7_655 ?
O28 Na1 Na4 55.7(8) 7_655 7_655 ?
Na4 Na1 Na4 90.3(6) . 7_655 ?
O16 Na1 Na4 66.5(4) . 7_655 ?
O19 Na1 Na4 102.4(4) . 7_655 ?
O24 Na1 Na4 114.1(4) . 7_655 ?
O15 Na1 Na4 51.6(4) . 7_655 ?
O16 Na1 Na4 37.3(4) 7_655 7_655 ?
O17 Na1 Na4 139.6(4) . 7_655 ?
O35 Na1 O28 79.6(15) . . ?
O28 Na1 O28 86.8(9) 7_655 . ?
Na4 Na1 O28 54.1(6) . . ?
O16 Na1 O28 16.7(5) . . ?
O19 Na1 O28 150.1(5) . . ?
O24 Na1 O28 93.8(5) . . ?
O15 Na1 O28 71.9(5) . . ?
O16 Na1 O28 72.0(5) 7_655 . ?
O17 Na1 O28 109.9(5) . . ?
Na4 Na1 O28 49.8(5) 7_655 . ?
O35 Na1 Na1 109.2(14) . 7_655 ?
O28 Na1 Na1 56.7(7) 7_655 7_655 ?
Na4 Na1 Na1 55.7(5) . 7_655 ?
O16 Na1 Na1 43.8(2) . 7_655 ?
O19 Na1 Na1 132.0(3) . 7_655 ?
O24 Na1 Na1 84.6(3) . 7_655 ?
O15 Na1 Na1 79.7(2) . 7_655 ?
O16 Na1 Na1 42.7(2) 7_655 7_655 ?
O17 Na1 Na1 139.8(3) . 7_655 ?
Na4 Na1 Na1 34.6(3) 7_655 7_655 ?
O28 Na1 Na1 30.0(5) . 7_655 ?
O17 Na2 O18 103.2(3) . . ?
O17 Na2 O20A 80.0(4) . . ?
O18 Na2 O20A 170.2(4) . . ?
O17 Na2 O25 106.9(4) . . ?
O18 Na2 O25 93.3(4) . . ?
O20A Na2 O25 76.8(5) . . ?
O17 Na2 O19 84.7(3) . . ?
O18 Na2 O19 89.3(3) . . ?
O20A Na2 O19 100.4(4) . . ?
O25 Na2 O19 167.1(4) . . ?
O17 Na2 O21 168.9(3) . . ?
O18 Na2 O21 77.4(2) . . ?
O20A Na2 O21 101.3(3) . . ?
O25 Na2 O21 84.0(4) . . ?
O19 Na2 O21 84.2(2) . . ?
O17 Na2 Na3 145.8(3) . . ?
O18 Na2 Na3 99.1(2) . . ?
O20A Na2 Na3 74.1(3) . . ?
O25 Na2 Na3 45.6(4) . . ?
O19 Na2 Na3 121.5(2) . . ?
O21 Na2 Na3 43.14(14) . . ?
O17 Na2 Na1 43.1(3) . . ?
O18 Na2 Na1 103.4(2) . . ?
O20A Na2 Na1 85.4(3) . . ?
O25 Na2 Na1 148.1(4) . . ?
O19 Na2 Na1 42.17(16) . . ?
O21 Na2 Na1 125.9(2) . . ?
Na3 Na2 Na1 151.20(18) . . ?
O22 Na3 O10 150.0(2) . 8_455 ?
O22 Na3 O21 96.03(19) . . ?
O10 Na3 O21 113.7(2) 8_455 . ?
O22 Na3 O23 92.2(3) . . ?
O10 Na3 O23 97.4(2) 8_455 . ?
O21 Na3 O23 79.34(16) . . ?
O22 Na3 O25 85.4(4) . . ?
O10 Na3 O25 91.9(4) 8_455 . ?
O21 Na3 O25 86.5(4) . . ?
O23 Na3 O25 165.3(4) . . ?
O22 Na3 Na3 44.7(2) . 2_655 ?
O10 Na3 Na3 136.8(2) 8_455 2_655 ?
O21 Na3 Na3 86.98(19) . 2_655 ?
O23 Na3 Na3 47.50(16) . 2_655 ?
O25 Na3 Na3 128.4(4) . 2_655 ?
O22 Na3 Na2 107.3(2) . . ?
O10 Na3 Na2 91.0(2) 8_455 . ?
O21 Na3 Na2 46.68(15) . . ?
O23 Na3 Na2 123.21(17) . . ?
O25 Na3 Na2 44.8(4) . . ?
Na3 Na3 Na2 127.3(2) 2_655 . ?
O22 Na3 W2 126.29(16) . 8_455 ?
O10 Na3 W2 25.12(13) 8_455 8_455 ?
O21 Na3 W2 137.46(19) . 8_455 ?
O23 Na3 W2 93.40(15) . 8_455 ?
O25 Na3 W2 99.7(4) . 8_455 ?
Na3 Na3 W2 118.59(19) 2_655 8_455 ?
Na2 Na3 W2 113.43(14) . 8_455 ?
O24 Na4 O16 162.0(12) . . ?
O24 Na4 Na1 83.9(8) . . ?
O16 Na4 Na1 78.7(7) . . ?
O24 Na4 O36 103.9(15) . . ?
O16 Na4 O36 89.7(14) . . ?
Na1 Na4 O36 151.8(15) . . ?
O24 Na4 O15 90.7(8) . 7_655 ?
O16 Na4 O15 103.3(8) . 7_655 ?
Na1 Na4 O15 126.8(8) . 7_655 ?
O36 Na4 O15 80.7(13) . 7_655 ?
O24 Na4 O35 99.8(12) . . ?
O16 Na4 O35 64.0(11) . . ?
Na1 Na4 O35 42.0(10) . . ?
O36 Na4 O35 109.8(16) . . ?
O15 Na4 O35 162.6(12) 7_655 . ?
O24 Na4 O28 160.6(11) . . ?
O16 Na4 O28 19.7(6) . . ?
Na1 Na4 O28 83.5(8) . . ?
O36 Na4 O28 94.1(14) . . ?
O15 Na4 O28 85.1(8) 7_655 . ?
O35 Na4 O28 80.4(12) . . ?
O24 Na4 O28 73.8(9) . 7_655 ?
O16 Na4 O28 96.6(8) . 7_655 ?
Na1 Na4 O28 45.1(6) . 7_655 ?
O36 Na4 O28 163.1(15) . 7_655 ?
O15 Na4 O28 82.6(7) 7_655 7_655 ?
O35 Na4 O28 87.0(12) . 7_655 ?
O28 Na4 O28 86.9(9) . 7_655 ?
O24 Na4 O26 15.6(7) . . ?
O16 Na4 O26 155.6(11) . . ?
Na1 Na4 O26 87.0(8) . . ?
O36 Na4 O26 94.0(14) . . ?
O15 Na4 O26 101.1(8) 7_655 . ?
O35 Na4 O26 92.1(12) . . ?
O28 Na4 O26 170.5(11) . . ?
O28 Na4 O26 86.8(9) 7_655 . ?
O24 Na4 Na1 128.1(9) . 7_655 ?
O16 Na4 Na1 56.9(5) . 7_655 ?
Na1 Na4 Na1 89.7(6) . 7_655 ?
O36 Na4 Na1 105.4(13) . 7_655 ?
O15 Na4 Na1 53.7(4) 7_655 7_655 ?
O35 Na4 Na1 109.2(11) . 7_655 ?
O28 Na4 Na1 37.3(6) . 7_655 ?
O28 Na4 Na1 66.0(6) 7_655 7_655 ?
O26 Na4 Na1 143.5(9) . 7_655 ?
O24 Na4 O16 88.0(8) . 7_655 ?
O16 Na4 O16 85.8(7) . 7_655 ?
Na1 Na4 O16 55.4(4) . 7_655 ?
O36 Na4 O16 150.0(14) . 7_655 ?
O15 Na4 O16 71.5(5) 7_655 7_655 ?
O35 Na4 O16 94.8(10) . 7_655 ?
O28 Na4 O16 72.7(7) . 7_655 ?
O28 Na4 O16 17.7(5) 7_655 7_655 ?
O26 Na4 O16 102.3(8) . 7_655 ?
Na1 Na4 O16 48.4(3) 7_655 7_655 ?
O24 Na4 O31 127.8(9) . . ?
O16 Na4 O31 64.7(6) . . ?
Na1 Na4 O31 134.4(8) . . ?
O36 Na4 O31 25.1(12) . . ?
O15 Na4 O31 88.9(6) 7_655 . ?
O35 Na4 O31 95.5(11) . . ?
O28 Na4 O31 71.2(7) . . ?
O28 Na4 O31 157.1(9) 7_655 . ?
O26 Na4 O31 115.8(8) . . ?
Na1 Na4 O31 91.9(5) 7_655 . ?
O16 Na4 O31 140.0(7) 7_655 . ?
O2 Ru1 O1 74.17(15) . . ?
O2 Ru1 O13 75.31(16) . . ?
O1 Ru1 O13 75.37(16) . . ?
O2 Ru1 C5 127.2(3) . . ?
O1 Ru1 C5 98.2(2) . . ?
O13 Ru1 C5 154.7(3) . . ?
O2 Ru1 C1 96.1(3) . . ?
O1 Ru1 C1 154.1(3) . . ?
O13 Ru1 C1 126.2(3) . . ?
C5 Ru1 C1 68.2(4) . . ?
O2 Ru1 C3 153.6(3) . . ?
O1 Ru1 C3 128.8(3) . . ?
O13 Ru1 C3 96.6(2) . . ?
C5 Ru1 C3 68.0(3) . . ?
C1 Ru1 C3 68.1(3) . . ?
O2 Ru1 C6 100.5(3) . . ?
O1 Ru1 C6 118.9(3) . . ?
O13 Ru1 C6 164.0(3) . . ?
C5 Ru1 C6 37.3(4) . . ?
C1 Ru1 C6 38.1(4) . . ?
C3 Ru1 C6 80.3(3) . . ?
O2 Ru1 C4 164.9(3) . . ?
O1 Ru1 C4 102.2(2) . . ?
O13 Ru1 C4 118.4(3) . . ?
C5 Ru1 C4 38.0(4) . . ?
C1 Ru1 C4 80.9(3) . . ?
C3 Ru1 C4 37.6(3) . . ?
C6 Ru1 C4 68.0(3) . . ?
O2 Ru1 C2 117.7(3) . . ?
O1 Ru1 C2 165.9(3) . . ?
O13 Ru1 C2 99.5(2) . . ?
C5 Ru1 C2 80.8(3) . . ?
C1 Ru1 C2 37.8(3) . . ?
C3 Ru1 C2 37.9(3) . . ?
C6 Ru1 C2 68.3(3) . . ?
C4 Ru1 C2 68.4(3) . . ?
O2 Ru1 W1 38.74(11) . . ?
O1 Ru1 W1 38.54(11) . . ?
O13 Ru1 W1 83.22(11) . . ?
C5 Ru1 W1 107.3(2) . . ?
C1 Ru1 W1 122.3(2) . . ?
C3 Ru1 W1 167.0(2) . . ?
C6 Ru1 W1 103.4(2) . . ?
C4 Ru1 W1 132.0(2) . . ?
C2 Ru1 W1 155.0(2) . . ?
O21 W1 O3 103.8(2) . . ?
O21 W1 O4 102.7(2) . . ?
O3 W1 O4 98.34(18) . . ?
O21 W1 O1 99.09(19) . . ?
O3 W1 O1 87.83(17) . . ?
O4 W1 O1 155.19(17) . . ?
O21 W1 O2 97.58(19) . . ?
O3 W1 O2 155.55(17) . . ?
O4 W1 O2 88.23(17) . . ?
O1 W1 O2 77.13(16) . . ?
O21 W1 O5 167.87(17) . . ?
O3 W1 O5 85.09(16) . . ?
O4 W1 O5 83.86(16) . . ?
O1 W1 O5 72.69(15) . . ?
O2 W1 O5 72.16(15) . . ?
O21 W1 Ru1 88.32(14) . . ?
O3 W1 Ru1 128.13(13) . . ?
O4 W1 Ru1 128.34(13) . . ?
O1 W1 Ru1 40.29(11) . . ?
O2 W1 Ru1 40.11(12) . . ?
O5 W1 Ru1 79.66(10) . . ?
O10 W2 O9 101.5(2) . . ?
O10 W2 O11 97.0(2) . 7_656 ?
O9 W2 O11 96.1(2) . 7_656 ?
O10 W2 O6 93.4(2) . . ?
O9 W2 O6 95.1(2) . . ?
O11 W2 O6 162.92(17) 7_656 . ?
O10 W2 O3 91.3(2) . 7_656 ?
O9 W2 O3 167.1(2) . 7_656 ?
O11 W2 O3 83.20(16) 7_656 7_656 ?
O6 W2 O3 83.02(17) . 7_656 ?
O10 W2 O4 170.9(2) . . ?
O9 W2 O4 87.0(2) . . ?
O11 W2 O4 85.06(17) 7_656 . ?
O6 W2 O4 82.67(17) . . ?
O3 W2 O4 80.08(16) 7_656 . ?
O10 W2 Na3 33.75(19) . 8_556 ?
O9 W2 Na3 133.1(2) . 8_556 ?
O11 W2 Na3 101.75(15) 7_656 8_556 ?
O6 W2 Na3 79.67(15) . 8_556 ?
O3 W2 Na3 59.30(14) 7_656 8_556 ?
O4 W2 Na3 137.17(13) . 8_556 ?
O7 W3 O8 103.6(2) . . ?
O7 W3 O6 101.8(2) . . ?
O8 W3 O6 99.7(2) . . ?
O7 W3 O13 97.83(19) . . ?
O8 W3 O13 92.91(19) . . ?
O6 W3 O13 153.32(18) . . ?
O7 W3 O2 92.9(2) . . ?
O8 W3 O2 161.3(2) . . ?
O6 W3 O2 85.40(18) . . ?
O13 W3 O2 75.74(16) . . ?
O7 W3 O5 163.2(2) . . ?
O8 W3 O5 90.49(19) . . ?
O6 W3 O5 84.57(17) . . ?
O13 W3 O5 71.84(15) . . ?
O2 W3 O5 71.96(14) . . ?
O14 W4 O12 103.4(2) . . ?
O14 W4 O11 103.6(2) . . ?
O12 W4 O11 99.7(2) . . ?
O14 W4 O13 97.36(19) . . ?
O12 W4 O13 93.0(2) . . ?
O11 W4 O13 152.10(17) . . ?
O14 W4 O1 91.88(19) . . ?
O12 W4 O1 162.18(19) . . ?
O11 W4 O1 85.32(17) . . ?
O13 W4 O1 75.73(16) . . ?
O14 W4 O5 162.16(18) . . ?
O12 W4 O5 91.64(19) . . ?
O11 W4 O5 82.89(16) . . ?
O13 W4 O5 71.94(15) . . ?
O1 W4 O5 71.90(14) . . ?

_refine_diff_density_max         2.937
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.282

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2050178'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_1_a                 
;
PROBLEM: Short Inter D...A Contact  O2W      ..O8W      .       2.26 Ang.
RESPONSE: Combination of H-bonds and positionaly disordered H2O molecules
;
_vrf_PLAT043_1_a                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      21.21 Check
RESPONSE: H-atoms of H2O molecules were not localized and added directly to the formula
;
_vrf_PLAT201_1_a                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: H2O molecules with small occupancies
;
_vrf_PLAT306_1_a                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O8W Check
RESPONSE: H-atoms of H2O molecules were not localized and added directly to the formula
;
# Added during the CSD deposition process: Monday 14 December 2020 04:12 PM
# end Validation Reply Form

#complex Na4H4[(C6H6)2Ru2W8O30]*19H2O
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H54 Na4 O48.95 Ru2 W8'
_chemical_formula_weight         2746.65

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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.5086(8)
_cell_length_b                   17.1615(7)
_cell_length_c                   17.3902(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.080(4)
_cell_angle_gamma                90
_cell_volume                     6111.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5290
_cell_measurement_theta_min      3.9840
_cell_measurement_theta_max      29.3820

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.985
_exptl_crystal_F_000             4966
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.597
_shelx_estimated_absorpt_T_min   0.089
_shelx_estimated_absorpt_T_max   0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            15633
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.338
_diffrn_reflns_theta_max         29.530
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7178
_reflns_number_gt                5973
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+99.4997P] where P=(Fo²+2Fc²)/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         7178
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6383(5) 0.2196(7) 0.2686(7) 0.039(3) Uani 1 1 d . . . . .
H1 H 0.606194 0.185439 0.246117 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6759(5) 0.1967(6) 0.3343(7) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.669021 0.147078 0.356585 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7230(5) 0.2462(7) 0.3670(6) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.748582 0.230654 0.411515 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7327(5) 0.3192(7) 0.3339(8) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.765374 0.353133 0.355523 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6942(6) 0.3426(7) 0.2688(7) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.700343 0.392990 0.247666 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6483(6) 0.2942(8) 0.2354(6) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.623233 0.310070 0.190630 0.054 Uiso 1 1 calc R U . . .
O1 O 0.5080(3) 0.3842(3) 0.4733(3) 0.0154(12) Uani 1 1 d . . . . .
O2 O 0.5494(3) 0.2625(3) 0.4123(3) 0.0167(12) Uani 1 1 d . . . . .
O3 O 0.6316(3) 0.3663(4) 0.4607(3) 0.0185(13) Uani 1 1 d . . . . .
O4 O 0.6363(3) 0.2267(4) 0.5413(4) 0.0243(14) Uani 1 1 d . . . . .
O5 O 0.5053(3) 0.2387(4) 0.5564(4) 0.0274(15) Uani 1 1 d . . . . .
O6 O 0.5591(3) 0.3923(3) 0.3421(3) 0.0152(12) Uani 1 1 d . . . . .
O7 O 0.6500(3) 0.5112(4) 0.3842(4) 0.0231(14) Uani 1 1 d . . . . .
O8 O 0.4717(3) 0.2818(4) 0.2740(4) 0.0281(16) Uani 1 1 d . . . . .
O9 O 0.4150(3) 0.2749(4) 0.4122(4) 0.0314(17) Uani 1 1 d . . . . .
O10 O 0.4290(3) 0.4188(4) 0.3444(4) 0.0223(14) Uani 1 1 d . . . . .
O11 O 0.5159(3) 0.5281(3) 0.3975(3) 0.0179(13) Uani 1 1 d . . . . .
O12 O 0.4432(4) 0.5563(4) 0.2648(4) 0.0341(17) Uani 1 1 d . . . . .
O13 O 0.4161(3) 0.6357(4) 0.3949(3) 0.0212(14) Uani 1 1 d . . . . .
O14 O 0.3319(3) 0.5254(4) 0.3344(4) 0.0320(17) Uani 1 1 d . . . . .
O15 O 0.4042(3) 0.5005(4) 0.4717(3) 0.0168(13) Uani 1 1 d . . . . .
O1W O 0.250000 0.5703(8) 0.500000 0.054(3) Uiso 1 2 d S . P . .
O2W O 0.6513(5) 0.5753(7) 0.2518(7) 0.042(3) Uiso 0.7 1 d . . P . .
O3W O 0.5321(4) 0.1055(4) 0.3869(4) 0.045(2) Uani 1 1 d . . . . .
O4W O 0.5139(7) 0.0727(6) 0.5668(6) 0.085(4) Uani 1 1 d . . . . .
O5W O 0.6799(7) 0.0798(6) 0.5227(8) 0.104(5) Uani 1 1 d . . . . .
O6W O 0.6372(7) -0.0171(9) 0.3553(9) 0.033(3) Uiso 0.5 1 d . . P . .
O7W O 0.5961(10) -0.1000(12) 0.5583(12) 0.067(6) Uiso 0.5 1 d . . P . .
O8W O 0.5767(5) 0.6512(5) 0.3065(7) 0.066(3) Uani 1 1 d . . . . .
O9W O 0.3614(12) 0.1724(13) 0.6763(14) 0.077(6) Uiso 0.5 1 d . . P . .
O10W O 0.250000 0.296(2) 0.500000 0.041(9) Uiso 0.3 2 d S . P . .
O11W O 0.250000 0.367(3) 0.500000 0.035(10) Uiso 0.25 2 d S . P . .
O13W O 0.3583(8) 0.2866(9) 0.5582(10) 0.042(4) Uiso 0.5 1 d . . P . .
O14W O 0.5573(18) -0.024(2) 0.578(2) 0.035(9) Uiso 0.2 1 d . . P . .
O15W O 0.7231(15) 0.5063(18) 0.1544(17) 0.079(8) Uiso 0.4 1 d . . P . .
O16W O 0.6622(17) 0.519(2) 0.148(2) 0.064(9) Uiso 0.3 1 d . . P . .
O17W O 0.6496(15) 0.5803(19) 0.195(2) 0.059(8) Uiso 0.3 1 d . . P . .
O18W O 0.4071(17) 0.171(2) 0.650(2) 0.064(9) Uiso 0.3 1 d . . P . .
O19W O 0.2544(16) 0.375(2) 0.300(2) 0.066(9) Uiso 0.3 1 d . . P . .
O20W O 0.250000 0.141(3) 0.500000 0.088(13) Uiso 0.4 2 d S . P . .
Ru1 Ru 0.63015(3) 0.30715(4) 0.35627(4) 0.01580(15) Uani 1 1 d . . . . .
W1 W 0.41524(2) 0.53096(2) 0.35514(2) 0.01811(9) Uani 1 1 d . . . . .
W2 W 0.58614(2) 0.46673(2) 0.42770(2) 0.01401(9) Uani 1 1 d . . . . .
W3 W 0.57136(2) 0.29111(2) 0.52504(2) 0.01586(9) Uani 1 1 d . . . . .
W4 W 0.47423(2) 0.32654(2) 0.36375(2) 0.01802(9) Uani 1 1 d . . . . .
Na1 Na 0.5812(4) 0.0083(4) 0.4685(4) 0.0480(18) Uani 0.7 1 d . . P . .
Na2 Na 0.2621(4) 0.4624(6) 0.4182(7) 0.051(3) Uani 0.5 1 d . . P . .
Na3 Na 0.5594(4) 0.4789(5) 0.2136(4) 0.048(2) Uani 0.6 1 d . . P . .
Na4 Na 0.3896(13) 0.2152(16) 0.5258(16) 0.055(7) Uiso 0.2 1 d . . P . .


_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
C1 C2 1.400(17) . ?
C1 C6 1.423(18) . ?
C1 Ru1 2.153(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(16) . ?
C2 Ru1 2.157(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(17) . ?
C3 Ru1 2.172(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(19) . ?
C4 Ru1 2.169(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(18) . ?
C5 Ru1 2.151(10) . ?
C5 H5 0.9500 . ?
C6 Ru1 2.165(10) . ?
C6 H6 0.9500 . ?
O1 W3 2.220(6) . ?
O1 W4 2.224(6) . ?
O1 W2 2.311(6) . ?
O2 W4 2.039(6) . ?
O2 W3 2.047(6) . ?
O2 Ru1 2.110(6) . ?
O3 W2 2.027(6) . ?
O3 Ru1 2.079(6) . ?
O3 W3 2.143(6) . ?
O4 W3 1.743(6) . ?
O5 W3 1.738(6) . ?
O5 Na4 2.44(3) . ?
O6 W2 2.017(6) . ?
O6 Ru1 2.069(6) . ?
O6 W4 2.124(6) . ?
O6 Na3 2.684(9) . ?
O7 W2 1.724(6) . ?
O7 Na2 2.388(11) 6_665 ?
O8 W4 1.738(6) . ?
O9 W4 1.756(7) . ?
O9 Na4 2.31(3) . ?
O10 W4 1.857(6) . ?
O10 W1 1.956(6) . ?
O11 W2 1.838(6) . ?
O11 W1 2.154(6) . ?
O12 W1 1.756(7) . ?
O12 Na3 2.910(11) . ?
O13 W3 1.882(6) 5_666 ?
O13 W1 1.926(6) . ?
O14 W1 1.730(7) . ?
O14 Na2 2.359(13) . ?
O15 W2 1.839(6) 5_666 ?
O15 W1 2.117(6) . ?
O1W Na2 2.355(15) 2_556 ?
O1W Na2 2.355(15) . ?
O2W O17W 0.99(3) . ?
O2W Na3 2.568(15) . ?
O3W Na1 2.379(11) . ?
O4W Na1 2.446(14) 5_656 ?
O4W Na1 2.510(14) . ?
O4W Na3 2.814(13) 8 ?
O5W Na1 2.506(16) . ?
O6W Na1 2.373(16) . ?
O7W O14W 1.57(4) . ?
O7W Na1 2.44(2) . ?
O7W Na4 2.49(3) 5_656 ?
O9W O18W 1.06(3) . ?
O9W Na4 2.81(4) . ?
O10W O11W 1.22(5) . ?
O11W Na2 2.19(3) 2_556 ?
O11W Na2 2.19(3) . ?
O13W Na4 1.51(3) . ?
O14W Na1 2.08(4) . ?
O14W Na3 2.47(4) 8 ?
O14W Na1 2.93(4) 5_656 ?
O15W O16W 1.27(4) . ?
O16W O17W 1.37(4) . ?
O16W Na3 2.54(3) . ?
O17W Na3 2.57(3) . ?
O18W Na4 2.30(4) . ?
O19W Na2 2.54(4) . ?
Ru1 W2 3.1589(8) . ?
W1 Na2 3.580(9) . ?
Na1 Na1 3.573(16) 5_656 ?
Na1 Na4 3.88(3) 5_656 ?
Na1 Na3 4.198(11) 4_545 ?
Na2 Na2 2.91(2) 2_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
C2 C1 C6 119.9(10) . . ?
C2 C1 Ru1 71.2(6) . . ?
C6 C1 Ru1 71.2(6) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
Ru1 C1 H1 130.0 . . ?
C3 C2 C1 120.3(10) . . ?
C3 C2 Ru1 71.9(6) . . ?
C1 C2 Ru1 70.9(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
Ru1 C2 H2 129.8 . . ?
C2 C3 C4 119.5(11) . . ?
C2 C3 Ru1 70.8(6) . . ?
C4 C3 Ru1 71.1(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
Ru1 C3 H3 130.4 . . ?
C3 C4 C5 120.2(11) . . ?
C3 C4 Ru1 71.3(6) . . ?
C5 C4 Ru1 70.4(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
Ru1 C4 H4 131.1 . . ?
C6 C5 C4 121.0(11) . . ?
C6 C5 Ru1 72.1(6) . . ?
C4 C5 Ru1 71.7(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
Ru1 C5 H5 129.0 . . ?
C5 C6 C1 119.2(11) . . ?
C5 C6 Ru1 71.1(6) . . ?
C1 C6 Ru1 70.3(6) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
Ru1 C6 H6 130.8 . . ?
W3 O1 W4 100.1(2) . . ?
W3 O1 W2 100.3(2) . . ?
W4 O1 W2 99.7(2) . . ?
W4 O2 W3 112.9(3) . . ?
W4 O2 Ru1 102.0(3) . . ?
W3 O2 Ru1 102.6(3) . . ?
W2 O3 Ru1 100.6(3) . . ?
W2 O3 W3 113.0(3) . . ?
Ru1 O3 W3 100.4(3) . . ?
W3 O5 Na4 141.5(7) . . ?
W2 O6 Ru1 101.2(3) . . ?
W2 O6 W4 113.6(3) . . ?
Ru1 O6 W4 100.5(2) . . ?
W2 O6 Na3 104.5(3) . . ?
Ru1 O6 Na3 117.2(3) . . ?
W4 O6 Na3 118.7(3) . . ?
W2 O7 Na2 136.0(4) . 6_665 ?
W4 O9 Na4 145.9(8) . . ?
W4 O10 W1 153.5(4) . . ?
W2 O11 W1 146.4(3) . . ?
W1 O12 Na3 118.2(4) . . ?
W3 O13 W1 152.5(4) 5_666 . ?
W1 O14 Na2 121.4(5) . . ?
W2 O15 W1 145.5(3) 5_666 . ?
Na2 O1W Na2 76.4(7) 2_556 . ?
O17W O2W Na3 79(2) . . ?
Na1 O4W Na1 92.3(4) 5_656 . ?
Na1 O4W Na3 105.7(4) 5_656 8 ?
Na1 O4W Na3 108.1(5) . 8 ?
O14W O7W Na1 57.7(15) . . ?
O14W O7W Na4 150(2) . 5_656 ?
Na1 O7W Na4 104.2(10) . 5_656 ?
O18W O9W Na4 52(2) . . ?
O10W O11W Na2 138.3(8) . 2_556 ?
O10W O11W Na2 138.3(8) . . ?
Na2 O11W Na2 83.4(16) 2_556 . ?
O7W O14W Na1 82.6(18) . . ?
O7W O14W Na3 119(2) . 8 ?
Na1 O14W Na3 142.7(18) . 8 ?
O7W O14W Na1 121(2) . 5_656 ?
Na1 O14W Na1 89.5(13) . 5_656 ?
Na3 O14W Na1 101.7(12) 8 5_656 ?
O15W O16W O17W 107(3) . . ?
O15W O16W Na3 139(3) . . ?
O17W O16W Na3 76(2) . . ?
O2W O17W O16W 122(3) . . ?
O2W O17W Na3 79(2) . . ?
O16W O17W Na3 73(2) . . ?
O9W O18W Na4 107(3) . . ?
O6 Ru1 O3 74.7(2) . . ?
O6 Ru1 O2 75.3(2) . . ?
O3 Ru1 O2 75.4(2) . . ?
O6 Ru1 C5 99.7(4) . . ?
O3 Ru1 C5 119.9(4) . . ?
O2 Ru1 C5 162.5(4) . . ?
O6 Ru1 C1 119.3(4) . . ?
O3 Ru1 C1 164.0(4) . . ?
O2 Ru1 C1 99.6(3) . . ?
C5 Ru1 C1 67.9(4) . . ?
O6 Ru1 C2 155.4(4) . . ?
O3 Ru1 C2 126.7(4) . . ?
O2 Ru1 C2 97.0(3) . . ?
C5 Ru1 C2 80.5(4) . . ?
C1 Ru1 C2 37.9(4) . . ?
O6 Ru1 C6 96.5(3) . . ?
O3 Ru1 C6 154.5(4) . . ?
O2 Ru1 C6 126.2(4) . . ?
C5 Ru1 C6 36.8(5) . . ?
C1 Ru1 C6 38.5(5) . . ?
C2 Ru1 C6 68.8(4) . . ?
O6 Ru1 C4 126.5(4) . . ?
O3 Ru1 C4 98.1(4) . . ?
O2 Ru1 C4 155.5(4) . . ?
C5 Ru1 C4 37.9(5) . . ?
C1 Ru1 C4 80.0(4) . . ?
C2 Ru1 C4 67.5(4) . . ?
C6 Ru1 C4 67.5(5) . . ?
O6 Ru1 C3 163.5(4) . . ?
O3 Ru1 C3 100.9(3) . . ?
O2 Ru1 C3 119.5(3) . . ?
C5 Ru1 C3 68.3(5) . . ?
C1 Ru1 C3 67.9(4) . . ?
C2 Ru1 C3 37.3(4) . . ?
C6 Ru1 C3 80.7(4) . . ?
C4 Ru1 C3 37.6(4) . . ?
O6 Ru1 W2 38.77(16) . . ?
O3 Ru1 W2 39.12(17) . . ?
O2 Ru1 W2 83.42(16) . . ?
C5 Ru1 W2 103.4(3) . . ?
C1 Ru1 W2 156.6(4) . . ?
C2 Ru1 W2 165.3(3) . . ?
C6 Ru1 W2 122.6(3) . . ?
C4 Ru1 W2 106.7(3) . . ?
C3 Ru1 W2 130.6(3) . . ?
O14 W1 O12 101.2(4) . . ?
O14 W1 O13 96.7(3) . . ?
O12 W1 O13 95.4(3) . . ?
O14 W1 O10 94.1(3) . . ?
O12 W1 O10 95.9(3) . . ?
O13 W1 O10 162.6(3) . . ?
O14 W1 O15 91.7(3) . . ?
O12 W1 O15 167.1(3) . . ?
O13 W1 O15 83.4(2) . . ?
O10 W1 O15 82.6(2) . . ?
O14 W1 O11 170.9(3) . . ?
O12 W1 O11 87.7(3) . . ?
O13 W1 O11 84.7(2) . . ?
O10 W1 O11 82.5(2) . . ?
O15 W1 O11 79.4(2) . . ?
O14 W1 Na2 34.2(3) . . ?
O12 W1 Na2 133.6(3) . . ?
O13 W1 Na2 100.8(2) . . ?
O10 W1 Na2 80.7(2) . . ?
O15 W1 Na2 59.0(2) . . ?
O11 W1 Na2 136.7(2) . . ?
O7 W2 O11 102.9(3) . . ?
O7 W2 O15 103.7(3) . 5_666 ?
O11 W2 O15 98.0(3) . 5_666 ?
O7 W2 O6 98.2(3) . . ?
O11 W2 O6 88.4(2) . . ?
O15 W2 O6 155.2(3) 5_666 . ?
O7 W2 O3 98.8(3) . . ?
O11 W2 O3 155.4(3) . . ?
O15 W2 O3 88.1(2) 5_666 . ?
O6 W2 O3 77.0(2) . . ?
O7 W2 O1 168.1(3) . . ?
O11 W2 O1 84.3(2) . . ?
O15 W2 O1 84.4(2) 5_666 . ?
O6 W2 O1 72.3(2) . . ?
O3 W2 O1 72.5(2) . . ?
O7 W2 Ru1 88.4(2) . . ?
O11 W2 Ru1 128.35(19) . . ?
O15 W2 Ru1 128.39(19) 5_666 . ?
O6 W2 Ru1 39.98(16) . . ?
O3 W2 Ru1 40.33(17) . . ?
O1 W2 Ru1 79.73(14) . . ?
O5 W3 O4 102.9(3) . . ?
O5 W3 O13 101.0(3) . 5_666 ?
O4 W3 O13 103.4(3) . 5_666 ?
O5 W3 O2 92.4(3) . . ?
O4 W3 O2 97.5(3) . . ?
O13 W3 O2 151.9(2) 5_666 . ?
O5 W3 O3 163.0(3) . . ?
O4 W3 O3 90.6(3) . . ?
O13 W3 O3 85.7(2) 5_666 . ?
O2 W3 O3 75.4(2) . . ?
O5 W3 O1 92.9(3) . . ?
O4 W3 O1 161.5(3) . . ?
O13 W3 O1 82.7(2) 5_666 . ?
O2 W3 O1 72.0(2) . . ?
O3 W3 O1 72.3(2) . . ?
O8 W4 O9 102.7(3) . . ?
O8 W4 O10 103.0(3) . . ?
O9 W4 O10 99.5(3) . . ?
O8 W4 O2 96.8(3) . . ?
O9 W4 O2 93.2(3) . . ?
O10 W4 O2 153.4(3) . . ?
O8 W4 O6 93.5(3) . . ?
O9 W4 O6 161.4(3) . . ?
O10 W4 O6 85.5(2) . . ?
O2 W4 O6 75.6(2) . . ?
O8 W4 O1 163.5(3) . . ?
O9 W4 O1 90.3(3) . . ?
O10 W4 O1 84.5(2) . . ?
O2 W4 O1 72.0(2) . . ?
O6 W4 O1 72.3(2) . . ?
O14W Na1 O6W 149.6(11) . . ?
O14W Na1 O3W 128.8(11) . . ?
O6W Na1 O3W 80.9(5) . . ?
O14W Na1 O7W 39.7(11) . . ?
O6W Na1 O7W 110.0(7) . . ?
O3W Na1 O7W 162.2(6) . . ?
O14W Na1 O4W 81.6(11) . 5_656 ?
O6W Na1 O4W 95.8(5) . 5_656 ?
O3W Na1 O4W 86.7(4) . 5_656 ?
O7W Na1 O4W 78.3(6) . 5_656 ?
O14W Na1 O5W 90.7(11) . . ?
O6W Na1 O5W 89.1(5) . . ?
O3W Na1 O5W 100.9(4) . . ?
O7W Na1 O5W 93.5(6) . . ?
O4W Na1 O5W 171.5(5) 5_656 . ?
O14W Na1 O4W 47.7(11) . . ?
O6W Na1 O4W 162.6(5) . . ?
O3W Na1 O4W 82.4(4) . . ?
O7W Na1 O4W 87.4(6) . . ?
O4W Na1 O4W 87.7(4) 5_656 . ?
O5W Na1 O4W 89.5(5) . . ?
O14W Na1 O14W 90.5(13) . 5_656 ?
O6W Na1 O14W 106.9(9) . 5_656 ?
O3W Na1 O14W 52.6(8) . 5_656 ?
O7W Na1 O14W 109.7(9) . 5_656 ?
O4W Na1 O14W 40.1(8) 5_656 5_656 ?
O5W Na1 O14W 144.2(8) . 5_656 ?
O4W Na1 O14W 65.6(8) . 5_656 ?
O14W Na1 Na1 55.0(11) . 5_656 ?
O6W Na1 Na1 137.7(5) . 5_656 ?
O3W Na1 Na1 82.3(4) . 5_656 ?
O7W Na1 Na1 80.2(5) . 5_656 ?
O4W Na1 Na1 44.6(3) 5_656 5_656 ?
O5W Na1 Na1 132.2(5) . 5_656 ?
O4W Na1 Na1 43.2(3) . 5_656 ?
O14W Na1 Na1 35.5(7) 5_656 5_656 ?
O14W Na1 Na4 75.7(11) . 5_656 ?
O6W Na1 Na4 76.0(6) . 5_656 ?
O3W Na1 Na4 140.1(5) . 5_656 ?
O7W Na1 Na4 38.4(7) . 5_656 ?
O4W Na1 Na4 64.2(5) 5_656 5_656 ?
O5W Na1 Na4 110.7(5) . 5_656 ?
O4W Na1 Na4 120.5(5) . 5_656 ?
O14W Na1 Na4 104.3(9) 5_656 5_656 ?
Na1 Na1 Na4 93.4(5) 5_656 5_656 ?
O14W Na1 Na3 118.4(11) . 4_545 ?
O6W Na1 Na3 72.2(4) . 4_545 ?
O3W Na1 Na3 51.8(3) . 4_545 ?
O7W Na1 Na3 116.7(6) . 4_545 ?
O4W Na1 Na3 40.2(3) 5_656 4_545 ?
O5W Na1 Na3 148.3(4) . 4_545 ?
O4W Na1 Na3 100.7(4) . 4_545 ?
O14W Na1 Na3 35.3(7) 5_656 4_545 ?
Na1 Na1 Na3 66.9(2) 5_656 4_545 ?
Na4 Na1 Na3 90.0(4) 5_656 4_545 ?
O11W Na2 O1W 100.1(9) . . ?
O11W Na2 O14 146.8(6) . . ?
O1W Na2 O14 95.8(4) . . ?
O11W Na2 O7 99.3(4) . 6_565 ?
O1W Na2 O7 82.5(3) . 6_565 ?
O14 Na2 O7 111.6(5) . 6_565 ?
O11W Na2 O19W 94.5(12) . . ?
O1W Na2 O19W 161.4(10) . . ?
O14 Na2 O19W 77.6(8) . . ?
O7 Na2 O19W 83.9(9) 6_565 . ?
O11W Na2 Na2 48.3(8) . 2_556 ?
O1W Na2 Na2 51.8(3) . 2_556 ?
O14 Na2 Na2 138.1(5) . 2_556 ?
O7 Na2 Na2 91.7(4) 6_565 2_556 ?
O19W Na2 Na2 141.5(8) . 2_556 ?
O11W Na2 W1 125.2(4) . . ?
O1W Na2 W1 92.9(3) . . ?
O14 Na2 W1 24.3(2) . . ?
O7 Na2 W1 135.3(4) 6_565 . ?
O19W Na2 W1 87.9(8) . . ?
Na2 Na2 W1 119.8(5) 2_556 . ?
O14W Na3 O16W 57.4(12) 8_554 . ?
O14W Na3 O2W 91.0(10) 8_554 . ?
O16W Na3 O2W 47.8(9) . . ?
O14W Na3 O17W 69.1(12) 8_554 . ?
O16W Na3 O17W 31.0(10) . . ?
O2W Na3 O17W 22.2(7) . . ?
O14W Na3 O6 164.7(9) 8_554 . ?
O16W Na3 O6 124.3(9) . . ?
O2W Na3 O6 100.1(4) . . ?
O17W Na3 O6 120.8(9) . . ?
O14W Na3 O4W 41.4(9) 8_554 8_554 ?
O16W Na3 O4W 85.4(9) . 8_554 ?
O2W Na3 O4W 129.9(5) . 8_554 ?
O17W Na3 O4W 107.8(9) . 8_554 ?
O6 Na3 O4W 124.4(4) . 8_554 ?
O14W Na3 O12 100.0(9) 8_554 . ?
O16W Na3 O12 136.5(9) . . ?
O2W Na3 O12 103.2(4) . . ?
O17W Na3 O12 109.6(8) . . ?
O6 Na3 O12 87.7(3) . . ?
O4W Na3 O12 100.6(4) 8_554 . ?
O14W Na3 Na1 43.1(9) 8_554 4 ?
O16W Na3 Na1 100.4(8) . 4 ?
O2W Na3 Na1 125.7(4) . 4 ?
O17W Na3 Na1 107.1(8) . 4 ?
O6 Na3 Na1 131.4(3) . 4 ?
O4W Na3 Na1 34.1(3) 8_554 4 ?
O12 Na3 Na1 68.6(2) . 4 ?
O13W Na4 O18W 88.0(16) . . ?
O13W Na4 O9 94.5(14) . . ?
O18W Na4 O9 156.8(16) . . ?
O13W Na4 O5 102.3(15) . . ?
O18W Na4 O5 75.5(12) . . ?
O9 Na4 O5 81.5(9) . . ?
O13W Na4 O7W 158.9(19) . 5_656 ?
O18W Na4 O7W 105.8(14) . 5_656 ?
O9 Na4 O7W 79.1(10) . 5_656 ?
O5 Na4 O7W 96.6(10) . 5_656 ?
O13W Na4 O9W 75.6(13) . . ?
O18W Na4 O9W 21.2(9) . . ?
O9 Na4 O9W 168.6(13) . . ?
O5 Na4 O9W 95.0(11) . . ?
O7W Na4 O9W 112.2(12) 5_656 . ?
O13W Na4 Na1 149.6(15) . 5_656 ?
O18W Na4 Na1 68.5(11) . 5_656 ?
O9 Na4 Na1 114.7(9) . 5_656 ?
O5 Na4 Na1 90.6(8) . 5_656 ?
O7W Na4 Na1 37.5(6) 5_656 5_656 ?
O9W Na4 Na1 75.9(8) . 5_656 ?

_refine_diff_density_max         1.910
_refine_diff_density_min         -2.541
_refine_diff_density_rms         0.300

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2063881'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_6                   
;
PROBLEM: Short Inter D...A Contact  O12      ..O19      .       2.51 Ang.
RESPONSE: H-bond
;
_vrf_PLAT601_6                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        243 Ang**3
RESPONSE: Complex composition was found from analytical data
;
_vrf_PLAT973_6                   
;
PROBLEM: Check Calcd Positive Resid. Density on        W3       2.22 eA-3
RESPONSE: Residual density without any chemical sense
;
_vrf_PLAT430_6_2                 
;
PROBLEM: Short Inter D...A Contact  O1       ..O16      .       2.55 Ang.
RESPONSE: H-bond
;
_vrf_PLAT973_6_2                 
;
PROBLEM: Check Calcd Positive Resid. Density on        W2       1.83 eA-3
RESPONSE: Residual density wiout any chemical sense
;
# Added during the CSD deposition process: Friday 19 February 2021 10:58 AM
# end Validation Reply Form

#analytical data NaH5[{(C6H6)Ru}2W8O28(OH)2]*9H2O 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Na0.50 O38.70 Ru2 W8'
_chemical_formula_weight         2459.85

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.1881(7)
_cell_length_b                   18.2571(6)
_cell_length_c                   16.5476(6)
_cell_angle_alpha                90
_cell_angle_beta                 125.3540(10)
_cell_angle_gamma                90
_cell_volume                     5959.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8385
_cell_measurement_theta_min      2.2310
_cell_measurement_theta_max      26.3277

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.741
_exptl_crystal_F_000             4316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    15.943
_shelx_estimated_absorpt_T_min   0.264
_shelx_estimated_absorpt_T_max   0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4949
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            29760
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.065
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6095
_reflns_number_gt                4039
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²] where P=(Fo²+2Fc²)/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         6095
_refine_ls_number_parameters     289
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5640(12) 0.3977(13) 0.0647(15) 0.071(5) Uani 1 1 d . U . . .
H1 H 0.556741 0.350433 0.036100 0.085 Uiso 1 1 calc R U . . .
C2 C 0.5251(11) 0.4213(12) 0.0897(15) 0.065(5) Uani 1 1 d . U . . .
H2 H 0.488334 0.391868 0.076483 0.079 Uiso 1 1 calc R U . . .
C3 C 0.5369(9) 0.4903(11) 0.1363(13) 0.051(4) Uani 1 1 d . U . . .
H3 H 0.508633 0.505451 0.155846 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5857(9) 0.5340(11) 0.1533(13) 0.050(4) Uani 1 1 d . U . . .
H4 H 0.591251 0.580655 0.182480 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6290(11) 0.5120(12) 0.1287(14) 0.059(4) Uani 1 1 d . U . . .
H5 H 0.665912 0.541794 0.143149 0.070 Uiso 1 1 calc R U . . .
C6 C 0.6155(11) 0.4407(12) 0.0795(14) 0.062(4) Uani 1 1 d . U . . .
H6 H 0.642325 0.424591 0.057964 0.074 Uiso 1 1 calc R U . . .
O1 O 0.6178(5) 0.3725(6) 0.3184(8) 0.034(3) Uani 1 1 d . . . . .
O2 O 0.7004(5) 0.3455(6) 0.2778(7) 0.038(3) Uani 1 1 d . . . . .
O3 O 0.6060(5) 0.2333(6) 0.2300(8) 0.037(3) Uani 1 1 d . . . . .
O4 O 0.6525(5) 0.2496(6) 0.4263(7) 0.031(2) Uani 1 1 d . . . . .
O5 O 0.7437(5) 0.2182(5) 0.3805(8) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.7962(6) 0.4480(7) 0.2970(10) 0.052(3) Uani 1 1 d . . . . .
O7 O 0.8459(7) 0.4580(7) 0.4956(11) 0.063(4) Uani 1 1 d . . . . .
O8 O 0.8358(6) 0.3205(7) 0.4195(8) 0.047(3) Uani 1 1 d . . . . .
O9 O 0.8385(6) 0.1891(7) 0.3410(9) 0.055(4) Uani 1 1 d . . . . .
O10 O 0.9391(6) 0.2271(6) 0.5279(10) 0.052(3) Uani 1 1 d . . . . .
O11 O 0.6533(6) 0.3777(6) 0.5061(8) 0.039(3) Uani 1 1 d . . . . .
O12 O 0.7430(6) 0.4903(7) 0.5506(9) 0.050(3) Uani 1 1 d . . . . .
O13 O 0.7071(5) 0.4715(6) 0.3574(8) 0.037(3) Uani 1 1 d . . . . .
O14 O 0.8913(6) -0.0081(6) 0.6080(9) 0.047(3) Uani 1 1 d . . . . .
O15 O 0.7442(5) 0.3563(6) 0.4606(7) 0.034(3) Uani 1 1 d . . . . .
O16 O 0.500000 0.323(2) 0.250000 0.056(12) Uiso 0.6 2 d S . P . .
O17 O 0.6865(11) 0.0991(12) 0.2310(18) 0.043(6) Uiso 0.5 1 d . . P . .
O18 O 0.5156(8) 0.1868(9) 0.3143(12) 0.056(4) Uiso 0.8 1 d . . P . .
O19 O 0.8114(19) 0.405(2) 0.164(3) 0.043(9) Uiso 0.3 1 d . . P . .
O20 O 0.7378(18) 0.2915(18) 0.161(3) 0.081(10) Uiso 0.5 1 d . . P . .
O21 O 0.7573(17) -0.1194(18) 0.628(3) 0.034(8) Uiso 0.3 1 d . . P . .
O23 O 0.924(2) -0.153(3) 0.663(4) 0.065(13) Uiso 0.3 1 d . . P . .
O24 O 0.822(2) -0.222(3) 0.679(4) 0.030(12) Uiso 0.2 1 d . . P . .
O25 O 0.708(3) 0.262(3) 0.151(4) 0.032(13) Uiso 0.2 1 d . . P . .
O26 O 0.608(2) 0.165(2) 0.098(3) 0.040(11) Uiso 0.25 1 d . . P . .
O27 O 0.602(2) 0.050(2) 0.309(3) 0.036(10) Uiso 0.25 1 d . . P . .
O28 O 0.510(3) 0.319(4) 0.291(5) 0.035(14) Uiso 0.2 1 d . . P . .
O29 O 0.533(2) 0.138(3) 0.365(4) 0.050(13) Uiso 0.25 1 d . . P . .
Na1 Na 0.5747(15) 0.1174(16) 0.164(2) 0.053(7) Uiso 0.25 1 d . . P . .
Ru1 Ru 0.62823(6) 0.42916(7) 0.21813(9) 0.0338(3) Uani 1 1 d . . . . .
W1 W 0.66997(3) 0.27631(4) 0.33689(5) 0.03016(18) Uani 1 1 d . . . . .
W2 W 0.78798(3) 0.40909(4) 0.38725(5) 0.0381(2) Uani 1 1 d . . . . .
W3 W 0.85113(3) 0.21761(4) 0.45075(5) 0.03566(19) Uani 1 1 d . . . . .
W4 W 0.67733(3) 0.44614(4) 0.44570(5) 0.03537(19) Uani 1 1 d . . . . .


_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
C1 C2 1.30(3) . ?
C1 C6 1.37(3) . ?
C1 Ru1 2.15(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.42(3) . ?
C2 Ru1 2.15(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.31(3) . ?
C3 Ru1 2.122(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(3) . ?
C4 Ru1 2.143(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.47(3) . ?
C5 Ru1 2.124(19) . ?
C5 H5 0.9500 . ?
C6 Ru1 2.14(2) . ?
C6 H6 0.9500 . ?
O1 W1 2.079(10) . ?
O1 Ru1 2.091(10) . ?
O1 W4 2.193(11) . ?
O2 W1 1.982(11) . ?
O2 Ru1 2.088(10) . ?
O2 W2 2.162(10) . ?
O3 W1 1.724(10) . ?
O3 Na1 2.30(3) . ?
O4 W1 1.826(10) . ?
O4 W3 2.170(10) 7_656 ?
O5 W1 1.827(10) . ?
O5 W3 2.147(10) . ?
O6 W2 1.765(11) . ?
O7 W2 1.751(14) . ?
O8 W2 1.877(12) . ?
O8 W3 1.927(12) . ?
O9 W3 1.738(13) . ?
O10 W3 1.745(12) . ?
O11 W4 1.890(11) . ?
O11 W3 1.907(11) 7_656 ?
O12 W4 1.731(12) . ?
O13 W4 2.023(11) . ?
O13 W2 2.061(11) . ?
O13 Ru1 2.112(11) . ?
O14 W4 1.766(11) 7_656 ?
O15 W4 2.215(11) . ?
O15 W2 2.239(10) . ?
O15 W1 2.301(10) . ?
O16 O28 0.58(7) 2_655 ?
O16 O28 0.58(7) . ?
O17 Na1 2.28(4) . ?
O18 O29 1.12(5) . ?
O18 O18 1.80(3) 2_655 ?
O18 Na1 2.72(3) 2_655 ?
O20 O25 0.84(5) . ?
O26 Na1 1.91(5) . ?
O27 Na1 2.42(5) . ?
O28 O28 1.14(14) 2_655 ?
O29 Na1 2.40(6) 2_655 ?

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
C2 C1 C6 120(2) . . ?
C2 C1 Ru1 72.4(14) . . ?
C6 C1 Ru1 71.0(13) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
Ru1 C1 H1 129.0 . . ?
C1 C2 C3 121(2) . . ?
C1 C2 Ru1 72.4(13) . . ?
C3 C2 Ru1 69.5(11) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
Ru1 C2 H2 131.4 . . ?
C4 C3 C2 122(2) . . ?
C4 C3 Ru1 73.0(11) . . ?
C2 C3 Ru1 71.7(11) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
Ru1 C3 H3 128.6 . . ?
C3 C4 C5 120(2) . . ?
C3 C4 Ru1 71.2(11) . . ?
C5 C4 Ru1 70.3(11) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
Ru1 C4 H4 131.4 . . ?
C4 C5 C6 117(2) . . ?
C4 C5 Ru1 71.8(11) . . ?
C6 C5 Ru1 70.5(11) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
Ru1 C5 H5 128.2 . . ?
C1 C6 C5 120(2) . . ?
C1 C6 Ru1 71.8(13) . . ?
C5 C6 Ru1 69.2(11) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
Ru1 C6 H6 131.7 . . ?
W1 O1 Ru1 101.1(5) . . ?
W1 O1 W4 111.8(4) . . ?
Ru1 O1 W4 98.3(4) . . ?
W1 O2 Ru1 104.6(5) . . ?
W1 O2 W2 113.1(5) . . ?
Ru1 O2 W2 98.6(4) . . ?
W1 O3 Na1 139.4(9) . . ?
W1 O4 W3 147.1(6) . 7_656 ?
W1 O5 W3 144.6(5) . . ?
W2 O8 W3 155.2(7) . . ?
W4 O11 W3 154.5(6) . 7_656 ?
W4 O13 W2 112.7(5) . . ?
W4 O13 Ru1 103.3(5) . . ?
W2 O13 Ru1 101.1(5) . . ?
W4 O15 W2 99.5(4) . . ?
W4 O15 W1 103.1(4) . . ?
W2 O15 W1 99.3(4) . . ?
O28 O16 O28 164(10) 2_655 . ?
O29 O18 O18 127(3) . 2_655 ?
O29 O18 Na1 62(3) . 2_655 ?
O18 O18 Na1 109.6(12) 2_655 2_655 ?
O16 O28 O28 8(10) . 2_655 ?
O18 O29 Na1 94(3) . 2_655 ?
O26 Na1 O17 64.3(17) . . ?
O26 Na1 O3 73.6(17) . . ?
O17 Na1 O3 86.1(12) . . ?
O26 Na1 O29 126(2) . 2_655 ?
O17 Na1 O29 166(2) . 2_655 ?
O3 Na1 O29 88.4(16) . 2_655 ?
O26 Na1 O27 147(2) . . ?
O17 Na1 O27 82.8(15) . . ?
O3 Na1 O27 100.1(15) . . ?
O29 Na1 O27 85.6(18) 2_655 . ?
O26 Na1 O18 120.2(19) . 2_655 ?
O17 Na1 O18 145.3(15) . 2_655 ?
O3 Na1 O18 65.1(9) . 2_655 ?
O29 Na1 O18 24.3(12) 2_655 2_655 ?
O27 Na1 O18 83.7(14) . 2_655 ?
O2 Ru1 O1 73.4(4) . . ?
O2 Ru1 O13 76.8(4) . . ?
O1 Ru1 O13 76.3(4) . . ?
O2 Ru1 C3 164.6(6) . . ?
O1 Ru1 C3 102.0(6) . . ?
O13 Ru1 C3 117.0(6) . . ?
O2 Ru1 C5 120.6(7) . . ?
O1 Ru1 C5 163.6(7) . . ?
O13 Ru1 C5 97.6(7) . . ?
C3 Ru1 C5 66.8(7) . . ?
O2 Ru1 C6 98.1(6) . . ?
O1 Ru1 C6 152.9(7) . . ?
O13 Ru1 C6 127.7(7) . . ?
C3 Ru1 C6 79.2(8) . . ?
C5 Ru1 C6 40.3(8) . . ?
O2 Ru1 C4 156.6(6) . . ?
O1 Ru1 C4 126.5(6) . . ?
O13 Ru1 C4 95.1(6) . . ?
C3 Ru1 C4 35.8(7) . . ?
C5 Ru1 C4 37.9(7) . . ?
C6 Ru1 C4 69.3(8) . . ?
O2 Ru1 C2 126.3(7) . . ?
O1 Ru1 C2 98.5(7) . . ?
O13 Ru1 C2 154.4(7) . . ?
C3 Ru1 C2 38.8(8) . . ?
C5 Ru1 C2 80.3(8) . . ?
C6 Ru1 C2 65.3(9) . . ?
C4 Ru1 C2 67.6(8) . . ?
O2 Ru1 C1 101.4(7) . . ?
O1 Ru1 C1 117.9(7) . . ?
O13 Ru1 C1 164.8(8) . . ?
C3 Ru1 C1 67.3(8) . . ?
C5 Ru1 C1 70.1(9) . . ?
C6 Ru1 C1 37.2(8) . . ?
C4 Ru1 C1 80.7(8) . . ?
C2 Ru1 C1 35.2(8) . . ?
O3 W1 O4 102.6(5) . . ?
O3 W1 O5 103.4(5) . . ?
O4 W1 O5 98.9(4) . . ?
O3 W1 O2 98.8(5) . . ?
O4 W1 O2 153.8(5) . . ?
O5 W1 O2 90.5(4) . . ?
O3 W1 O1 97.2(5) . . ?
O4 W1 O1 86.5(4) . . ?
O5 W1 O1 156.9(4) . . ?
O2 W1 O1 75.9(4) . . ?
O3 W1 O15 167.7(4) . . ?
O4 W1 O15 82.9(4) . . ?
O5 W1 O15 86.4(4) . . ?
O2 W1 O15 73.3(4) . . ?
O1 W1 O15 71.9(4) . . ?
O7 W2 O6 104.2(7) . . ?
O7 W2 O8 98.7(6) . . ?
O6 W2 O8 103.6(5) . . ?
O7 W2 O13 92.9(5) . . ?
O6 W2 O13 97.4(5) . . ?
O8 W2 O13 152.6(5) . . ?
O7 W2 O2 161.3(6) . . ?
O6 W2 O2 92.4(5) . . ?
O8 W2 O2 85.4(5) . . ?
O13 W2 O2 76.2(4) . . ?
O7 W2 O15 90.8(6) . . ?
O6 W2 O15 162.1(5) . . ?
O8 W2 O15 83.2(4) . . ?
O13 W2 O15 71.8(4) . . ?
O2 W2 O15 71.4(4) . . ?
O9 W3 O10 101.4(6) . . ?
O9 W3 O11 96.0(6) . 7_656 ?
O10 W3 O11 97.2(5) . 7_656 ?
O9 W3 O8 97.0(5) . . ?
O10 W3 O8 93.7(5) . . ?
O11 W3 O8 161.1(5) 7_656 . ?
O9 W3 O5 90.6(5) . . ?
O10 W3 O5 167.8(5) . . ?
O11 W3 O5 83.9(4) 7_656 . ?
O8 W3 O5 82.2(4) . . ?
O9 W3 O4 169.8(5) . 7_656 ?
O10 W3 O4 88.9(5) . 7_656 ?
O11 W3 O4 81.9(4) 7_656 7_656 ?
O8 W3 O4 82.9(4) . 7_656 ?
O5 W3 O4 79.3(4) . 7_656 ?
O12 W4 O14 104.9(6) . 7_656 ?
O12 W4 O11 99.4(5) . . ?
O14 W4 O11 101.7(5) 7_656 . ?
O12 W4 O13 96.5(5) . . ?
O14 W4 O13 96.6(5) 7_656 . ?
O11 W4 O13 151.8(5) . . ?
O12 W4 O1 163.8(5) . . ?
O14 W4 O1 90.3(5) 7_656 . ?
O11 W4 O1 82.6(4) . . ?
O13 W4 O1 75.9(4) . . ?
O12 W4 O15 92.6(5) . . ?
O14 W4 O15 160.7(5) 7_656 . ?
O11 W4 O15 83.1(4) . . ?
O13 W4 O15 73.0(4) . . ?
O1 W4 O15 71.6(4) . . ?

_refine_diff_density_max         2.018
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.344

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2063880'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_5                   
;
PROBLEM: Short Inter D...A Contact  O28      ..O28      .       1.50 Ang.
RESPONSE: Disordered water molecules of crystallization
;
_vrf_PLAT971_5                   
;
PROBLEM: Check Calcd Resid. Dens.  0.75A   From W3              3.99 eA-3
RESPONSE: Residual density without any chemical sense
;
_vrf_PLAT973_5                   
;
PROBLEM: Check Calcd Positive Resid. Density on        W3       2.49 eA-3
RESPONSE: Residual density without any chemical sense
;
_vrf_PLAT306_5                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O26 Check
RESPONSE: H-atoms of water molecules were not refined
;
_vrf_PLAT430_5_2                 
;
PROBLEM: Short Inter D...A Contact  O15      ..O26      .       2.77 Ang.
RESPONSE: H-bond
;
_vrf_PLAT972_5                   
;
PROBLEM: Check Calcd Resid. Dens.  0.52A   From W3             -2.56 eA-3
RESPONSE: Residual density without any chemical sense
;
_vrf_PLAT973_5_2                 
;
PROBLEM: Check Calcd Positive Resid. Density on        W4       1.67 eA-3
RESPONSE: Residual density without any chemical sense
;
_vrf_PLAT975_5                   
;
PROBLEM: Check Calcd Resid. Dens.  0.87A   From O30             1.81 eA-3
RESPONSE: Residual density. Complex composition was found from analytical data
;
_vrf_PLAT976_5                   
;
PROBLEM: Check Calcd Resid. Dens.  0.44A   From O24            -1.78 eA-3
RESPONSE: Residual density. Complex composition was found from analytical data
;
# Added during the CSD deposition process: Friday 19 February 2021 10:58 AM
# end Validation Reply Form

#analytical data Na3H3[{(C6H6)Ru}2W8O28(OH)2]*24H2O 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Na4.20 O54.40 Ru2 W8'
_chemical_formula_weight         2796.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.5718(4)
_cell_length_b                   17.0393(3)
_cell_length_c                   17.3183(3)
_cell_angle_alpha                90
_cell_angle_beta                 127.6560(10)
_cell_angle_gamma                90
_cell_volume                     5974.13(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.3603
_cell_measurement_theta_max      33.1001

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.109
_exptl_crystal_F_000             4982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    15.968
_shelx_estimated_absorpt_T_min   0.263
_shelx_estimated_absorpt_T_max   0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5367
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            43675
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11281
_reflns_number_gt                8655
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²] where P=(Fo²+2Fc²)/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         11281
_refine_ls_number_parameters     366
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.37991(3) 0.55800(3) 0.77507(4) 0.01334(10) Uani 1 1 d . . . . .
O1 O 0.3883(2) 0.4741(3) 0.5984(4) 0.0190(10) Uani 1 1 d . . . . .
O2 O 0.2569(2) 0.4896(3) 0.4512(3) 0.0207(10) Uani 1 1 d . . . . .
O3 O 0.2586(2) 0.6348(2) 0.5366(3) 0.0121(8) Uani 1 1 d . . . . .
O4 O 0.2995(2) 0.5123(3) 0.6389(3) 0.0138(9) Uani 1 1 d . . . . .
O5 O 0.3828(2) 0.6183(2) 0.6724(3) 0.0130(9) Uani 1 1 d . . . . .
O6 O 0.3076(2) 0.6443(3) 0.7166(3) 0.0130(9) Uani 1 1 d . . . . .
O7 O 0.3996(2) 0.7641(3) 0.7660(3) 0.0164(9) Uani 1 1 d . . . . .
O8 O 0.2644(2) 0.7803(3) 0.6167(3) 0.0140(9) Uani 1 1 d . . . . .
O9 O 0.3480(2) 0.7501(3) 0.5699(3) 0.0133(9) Uani 1 1 d . . . . .
O10 O 0.4238(2) 0.7251(3) 0.5055(4) 0.0253(12) Uani 1 1 d . . . . .
O11 O 0.3379(2) 0.6136(3) 0.4828(3) 0.0146(9) Uani 1 1 d . . . . .
O12 O 0.3117(3) 0.6930(3) 0.3247(4) 0.0243(11) Uani 1 1 d . . . . .
O13 O 0.1755(2) 0.6694(3) 0.5830(3) 0.0153(9) Uani 1 1 d . . . . .
O14 O 0.2196(2) 0.5352(3) 0.7005(4) 0.0218(11) Uani 1 1 d . . . . .
O15 O 0.1648(2) 0.5233(3) 0.5062(4) 0.0217(10) Uani 1 1 d . . . . .
O16 O 0.3256(3) 0.9104(3) 0.7569(4) 0.0346(14) Uani 1 1 d . . . . .
O17 O 0.4979(6) 0.9043(6) 0.9338(8) 0.106(4) Uani 1 1 d . . . . .
O18 O 0.3110(3) 0.7404(4) 0.8453(4) 0.0340(13) Uani 1 1 d . . . . .
O19 O 0.2163(3) 0.8516(3) 0.8523(4) 0.0339(14) Uani 1 1 d . . . . .
O20 O 0.4927(4) 0.7658(5) 1.0410(6) 0.067(2) Uani 1 1 d . . . . .
O21 O 0.3872(3) 0.8752(4) 1.0141(5) 0.0464(17) Uani 1 1 d . . . . .
O22 O 0.2772(4) 0.8275(4) 1.0750(5) 0.0490(18) Uani 1 1 d . . . . .
O23 O 0.3818(4) 0.6844(4) 1.1167(6) 0.075(3) Uani 1 1 d . . . . .
O24 O 0.500000 0.6872(5) 0.750000 0.0326(18) Uiso 1 2 d S . P . .
O25 O 0.500000 0.8859(8) 0.750000 0.077(4) Uiso 1 2 d S . P . .
O26 O 0.3945(4) 0.9787(5) 0.6913(6) 0.062(2) Uiso 1 1 d . . . . .
O27 O 0.3569(5) 0.8435(6) 1.2755(8) 0.054(3) Uiso 0.7 1 d . . P . .
O28 O 0.4954(8) 0.7543(10) 1.2887(12) 0.067(4) Uiso 0.5 1 d . . P . .
O29 O 0.572(3) 1.054(3) 0.618(4) 0.027(12) Uiso 0.1 1 d . . P . .
O30 O 0.4834(15) 1.1162(17) 0.792(2) 0.036(7) Uiso 0.2 1 d . . P . .
O31 O 0.5262(11) 1.0656(13) 0.6489(16) 0.074(6) Uiso 0.4 1 d . . P . .
O32 O 0.4708(11) 0.8336(14) 0.6691(17) 0.045(5) Uiso 0.3 1 d . . P . .
C1 C 0.3839(4) 0.4724(5) 0.8709(6) 0.0317(18) Uani 1 1 d . U . . .
H1 H 0.350174 0.440441 0.862061 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4215(4) 0.4456(5) 0.8431(5) 0.0295(17) Uani 1 1 d . U . . .
H2 H 0.413105 0.395268 0.813942 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4719(4) 0.4930(5) 0.8580(6) 0.0345(18) Uani 1 1 d . U . . .
H3 H 0.498630 0.474137 0.841050 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4827(4) 0.5683(5) 0.8982(6) 0.038(2) Uani 1 1 d . U . . .
H4 H 0.515850 0.601143 0.906481 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4457(5) 0.5943(5) 0.9251(6) 0.043(2) Uani 1 1 d . U . . .
H5 H 0.453514 0.645132 0.952861 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3966(4) 0.5476(5) 0.9125(6) 0.0334(17) Uani 1 1 d . U . . .
H6 H 0.371352 0.566534 0.932081 0.040 Uiso 1 1 calc R U . . .
W1 W 0.32350(2) 0.53994(2) 0.54977(2) 0.01233(6) Uani 1 1 d . . . . .
W2 W 0.33598(2) 0.71861(2) 0.65860(2) 0.01080(5) Uani 1 1 d . . . . .
W3 W 0.33843(2) 0.71801(2) 0.44235(2) 0.01347(6) Uani 1 1 d . . . . .
W4 W 0.22259(2) 0.57654(2) 0.61132(2) 0.01335(6) Uani 1 1 d . . . . .
Na1 Na 0.40114(19) 0.8319(2) 0.8957(3) 0.0185(8) Uani 0.7 1 d . . P . .
Na2 Na 0.30861(19) 0.7720(2) 0.9790(3) 0.0160(8) Uani 0.7 1 d . . P . .
Na3 Na 0.4863(2) 0.7921(3) 0.6470(4) 0.0330(11) Uani 0.7 1 d . . P . .


_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
Ru1 O6 2.078(4) . ?
Ru1 O5 2.094(4) . ?
Ru1 O4 2.115(4) . ?
Ru1 C5 2.150(8) . ?
Ru1 C4 2.154(8) . ?
Ru1 C6 2.154(8) . ?
Ru1 C2 2.158(7) . ?
Ru1 C1 2.165(7) . ?
Ru1 C3 2.167(8) . ?
Ru1 W2 3.1704(6) . ?
O1 W1 1.734(5) . ?
O2 W1 1.731(5) . ?
O3 W1 2.227(4) . ?
O3 W4 2.227(4) . ?
O3 W2 2.305(4) . ?
O4 W1 2.036(4) . ?
O4 W4 2.036(4) . ?
O5 W2 2.016(4) . ?
O5 W1 2.158(5) . ?
O6 W2 2.007(4) . ?
O6 W4 2.131(4) . ?
O7 W2 1.735(4) . ?
O7 Na3 2.374(7) 2_656 ?
O7 Na1 2.505(6) . ?
O8 W2 1.832(4) . ?
O8 W3 2.163(4) 7_566 ?
O9 W2 1.821(4) . ?
O9 W3 2.140(4) . ?
O9 Na3 3.007(6) . ?
O10 W3 1.749(5) . ?
O10 Na3 2.254(8) . ?
O11 W1 1.891(4) . ?
O11 W3 1.915(4) . ?
O12 W3 1.760(5) . ?
O13 W4 1.863(4) . ?
O13 W3 1.953(4) 7_566 ?
O14 W4 1.743(5) . ?
O15 W4 1.742(5) . ?
O16 Na1 2.371(7) . ?
O17 Na1 2.467(11) . ?
O17 Na3 2.541(11) 2_656 ?
O18 Na2 2.413(6) . ?
O18 Na1 2.460(7) . ?
O19 Na2 2.428(7) . ?
O20 Na1 2.426(9) . ?
O21 Na1 2.403(7) . ?
O21 Na2 2.450(8) . ?
O22 Na2 2.435(7) . ?
O22 Na2 2.461(8) 7_567 ?
O23 Na2 2.442(9) . ?
O24 Na3 2.396(8) 2_656 ?
O24 Na3 2.396(8) . ?
O25 O32 1.43(2) . ?
O25 O32 1.43(2) 2_656 ?
O25 Na3 2.257(10) . ?
O25 Na3 2.257(10) 2_656 ?
O28 O28 1.49(3) 2_657 ?
O29 O31 1.57(5) . ?
O30 O31 1.46(3) 2_656 ?
O32 Na3 0.99(2) . ?
O32 Na3 2.75(2) 2_656 ?
C1 C2 1.390(12) . ?
C1 C6 1.408(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
W3 Na3 3.476(5) . ?
Na1 Na3 3.448(6) 2_656 ?
Na1 Na2 3.591(5) . ?
Na2 Na2 3.570(7) 7_567 ?
Na3 Na3 3.189(10) 2_656 ?

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 Ru1 O5 73.85(16) . . ?
O6 Ru1 O4 75.40(17) . . ?
O5 Ru1 O4 75.47(17) . . ?
O6 Ru1 C5 101.0(3) . . ?
O5 Ru1 C5 118.5(3) . . ?
O4 Ru1 C5 164.4(3) . . ?
O6 Ru1 C4 127.5(3) . . ?
O5 Ru1 C4 98.3(3) . . ?
O4 Ru1 C4 154.3(3) . . ?
C5 Ru1 C4 36.9(4) . . ?
O6 Ru1 C6 96.5(3) . . ?
O5 Ru1 C6 153.2(3) . . ?
O4 Ru1 C6 127.1(3) . . ?
C5 Ru1 C6 37.6(4) . . ?
C4 Ru1 C6 67.3(3) . . ?
O6 Ru1 C2 152.8(3) . . ?
O5 Ru1 C2 129.6(3) . . ?
O4 Ru1 C2 95.8(2) . . ?
C5 Ru1 C2 80.5(3) . . ?
C4 Ru1 C2 68.7(3) . . ?
C6 Ru1 C2 68.0(3) . . ?
O6 Ru1 C1 117.5(3) . . ?
O5 Ru1 C1 166.5(3) . . ?
O4 Ru1 C1 99.5(3) . . ?
C5 Ru1 C1 68.4(3) . . ?
C4 Ru1 C1 80.7(3) . . ?
C6 Ru1 C1 38.1(3) . . ?
C2 Ru1 C1 37.5(3) . . ?
O6 Ru1 C3 165.2(3) . . ?
O5 Ru1 C3 103.1(3) . . ?
O4 Ru1 C3 118.3(3) . . ?
C5 Ru1 C3 67.4(4) . . ?
C4 Ru1 C3 37.9(3) . . ?
C6 Ru1 C3 79.8(3) . . ?
C2 Ru1 C3 37.9(3) . . ?
C1 Ru1 C3 67.9(3) . . ?
O6 Ru1 W2 38.30(11) . . ?
O5 Ru1 W2 38.63(11) . . ?
O4 Ru1 W2 83.31(12) . . ?
C5 Ru1 W2 103.4(2) . . ?
C4 Ru1 W2 107.6(2) . . ?
C6 Ru1 W2 121.9(2) . . ?
C2 Ru1 W2 168.1(2) . . ?
C1 Ru1 W2 154.4(2) . . ?
C3 Ru1 W2 133.0(2) . . ?
W1 O3 W4 99.45(16) . . ?
W1 O3 W2 100.75(17) . . ?
W4 O3 W2 99.89(16) . . ?
W1 O4 W4 113.1(2) . . ?
W1 O4 Ru1 102.80(19) . . ?
W4 O4 Ru1 101.86(19) . . ?
W2 O5 Ru1 100.94(18) . . ?
W2 O5 W1 113.5(2) . . ?
Ru1 O5 W1 99.42(17) . . ?
W2 O6 Ru1 101.78(18) . . ?
W2 O6 W4 113.9(2) . . ?
Ru1 O6 W4 99.91(18) . . ?
W2 O7 Na3 139.0(3) . 2_656 ?
W2 O7 Na1 131.2(2) . . ?
Na3 O7 Na1 89.9(2) 2_656 . ?
W2 O8 W3 145.8(2) . 7_566 ?
W2 O9 W3 145.5(2) . . ?
W2 O9 Na3 117.0(2) . . ?
W3 O9 Na3 83.15(16) . . ?
W3 O10 Na3 120.0(3) . . ?
W1 O11 W3 152.7(2) . . ?
W4 O13 W3 153.3(2) . 7_566 ?
Na1 O17 Na3 87.0(3) . 2_656 ?
Na2 O18 Na1 94.9(2) . . ?
Na1 O21 Na2 95.4(3) . . ?
Na2 O22 Na2 93.6(2) . 7_567 ?
Na3 O24 Na3 83.4(4) 2_656 . ?
O32 O25 O32 103(2) . 2_656 ?
O32 O25 Na3 17.6(9) . . ?
O32 O25 Na3 94.0(11) 2_656 . ?
O32 O25 Na3 94.0(11) . 2_656 ?
O32 O25 Na3 17.6(9) 2_656 2_656 ?
Na3 O25 Na3 89.9(5) . 2_656 ?
O30 O31 O29 142(3) 2_656 . ?
Na3 O32 O25 137(2) . . ?
Na3 O32 Na3 107.0(16) . 2_656 ?
O25 O32 Na3 54.9(9) . 2_656 ?
C2 C1 C6 119.0(8) . . ?
C2 C1 Ru1 71.0(4) . . ?
C6 C1 Ru1 70.5(4) . . ?
C2 C1 H1 120.5 . . ?
C6 C1 H1 120.5 . . ?
Ru1 C1 H1 130.5 . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 Ru1 71.5(4) . . ?
C3 C2 Ru1 71.4(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
Ru1 C2 H2 129.4 . . ?
C4 C3 C2 119.9(8) . . ?
C4 C3 Ru1 70.5(5) . . ?
C2 C3 Ru1 70.7(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
Ru1 C3 H3 131.5 . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 Ru1 71.4(5) . . ?
C3 C4 Ru1 71.5(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
Ru1 C4 H4 129.4 . . ?
C4 C5 C6 120.8(9) . . ?
C4 C5 Ru1 71.7(5) . . ?
C6 C5 Ru1 71.3(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
Ru1 C5 H5 129.9 . . ?
C5 C6 C1 120.5(8) . . ?
C5 C6 Ru1 71.1(5) . . ?
C1 C6 Ru1 71.4(4) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
Ru1 C6 H6 130.4 . . ?
O2 W1 O1 103.3(2) . . ?
O2 W1 O11 99.6(2) . . ?
O1 W1 O11 104.0(2) . . ?
O2 W1 O4 93.6(2) . . ?
O1 W1 O4 97.1(2) . . ?
O11 W1 O4 151.73(18) . . ?
O2 W1 O5 162.5(2) . . ?
O1 W1 O5 91.9(2) . . ?
O11 W1 O5 84.80(18) . . ?
O4 W1 O5 75.72(16) . . ?
O2 W1 O3 92.1(2) . . ?
O1 W1 O3 161.9(2) . . ?
O11 W1 O3 82.40(16) . . ?
O4 W1 O3 72.18(16) . . ?
O5 W1 O3 71.57(16) . . ?
O7 W2 O9 104.0(2) . . ?
O7 W2 O8 102.9(2) . . ?
O9 W2 O8 98.03(19) . . ?
O7 W2 O6 97.7(2) . . ?
O9 W2 O6 155.03(19) . . ?
O8 W2 O6 88.91(18) . . ?
O7 W2 O5 98.7(2) . . ?
O9 W2 O5 87.43(18) . . ?
O8 W2 O5 155.60(19) . . ?
O6 W2 O5 77.08(17) . . ?
O7 W2 O3 167.80(18) . . ?
O9 W2 O3 84.39(17) . . ?
O8 W2 O3 84.37(17) . . ?
O6 W2 O3 72.38(16) . . ?
O5 W2 O3 72.46(17) . . ?
O7 W2 Ru1 88.18(15) . . ?
O9 W2 Ru1 127.86(14) . . ?
O8 W2 Ru1 128.82(13) . . ?
O6 W2 Ru1 39.92(12) . . ?
O5 W2 Ru1 40.43(12) . . ?
O3 W2 Ru1 79.64(10) . . ?
O10 W3 O12 101.2(3) . . ?
O10 W3 O11 96.9(2) . . ?
O12 W3 O11 96.6(2) . . ?
O10 W3 O13 93.4(2) . 7_566 ?
O12 W3 O13 95.1(2) . 7_566 ?
O11 W3 O13 162.61(17) . 7_566 ?
O10 W3 O9 91.4(2) . . ?
O12 W3 O9 167.3(2) . . ?
O11 W3 O9 83.16(17) . . ?
O13 W3 O9 82.63(17) 7_566 . ?
O10 W3 O8 170.9(2) . 7_566 ?
O12 W3 O8 87.5(2) . 7_566 ?
O11 W3 O8 84.67(17) . 7_566 ?
O13 W3 O8 83.01(17) 7_566 7_566 ?
O9 W3 O8 79.86(16) . 7_566 ?
O10 W3 Na3 34.1(2) . . ?
O12 W3 Na3 132.77(19) . . ?
O11 W3 Na3 102.17(16) . . ?
O13 W3 Na3 78.91(16) 7_566 . ?
O9 W3 Na3 59.18(14) . . ?
O8 W3 Na3 136.78(14) 7_566 . ?
O15 W4 O14 104.3(2) . . ?
O15 W4 O13 99.6(2) . . ?
O14 W4 O13 101.8(2) . . ?
O15 W4 O4 92.7(2) . . ?
O14 W4 O4 97.7(2) . . ?
O13 W4 O4 153.48(18) . . ?
O15 W4 O6 161.35(19) . . ?
O14 W4 O6 92.0(2) . . ?
O13 W4 O6 85.56(18) . . ?
O4 W4 O6 75.92(17) . . ?
O15 W4 O3 90.8(2) . . ?
O14 W4 O3 162.4(2) . . ?
O13 W4 O3 84.21(17) . . ?
O4 W4 O3 72.17(16) . . ?
O6 W4 O3 71.84(16) . . ?
O16 Na1 O21 103.8(2) . . ?
O16 Na1 O20 170.3(3) . . ?
O21 Na1 O20 79.0(3) . . ?
O16 Na1 O18 89.5(2) . . ?
O21 Na1 O18 84.3(2) . . ?
O20 Na1 O18 100.1(3) . . ?
O16 Na1 O17 93.0(3) . . ?
O21 Na1 O17 105.5(3) . . ?
O20 Na1 O17 77.3(3) . . ?
O18 Na1 O17 169.0(3) . . ?
O16 Na1 O7 78.1(2) . . ?
O21 Na1 O7 167.9(3) . . ?
O20 Na1 O7 101.1(2) . . ?
O18 Na1 O7 83.8(2) . . ?
O17 Na1 O7 86.2(3) . . ?
O16 Na1 Na3 99.4(2) . 2_656 ?
O21 Na1 Na3 145.3(2) . 2_656 ?
O20 Na1 Na3 74.2(2) . 2_656 ?
O18 Na1 Na3 121.6(2) . 2_656 ?
O17 Na1 Na3 47.4(3) . 2_656 ?
O7 Na1 Na3 43.52(14) . 2_656 ?
O16 Na1 Na2 103.85(19) . . ?
O21 Na1 Na2 42.79(19) . . ?
O20 Na1 Na2 84.6(2) . . ?
O18 Na1 Na2 42.03(15) . . ?
O17 Na1 Na2 146.6(3) . . ?
O7 Na1 Na2 125.15(18) . . ?
Na3 Na1 Na2 150.61(16) 2_656 . ?
O18 Na2 O19 80.7(2) . . ?
O18 Na2 O22 162.4(3) . . ?
O19 Na2 O22 81.7(2) . . ?
O18 Na2 O23 110.4(3) . . ?
O19 Na2 O23 164.9(3) . . ?
O22 Na2 O23 86.9(3) . . ?
O18 Na2 O21 84.3(2) . . ?
O19 Na2 O21 91.2(2) . . ?
O22 Na2 O21 96.5(3) . . ?
O23 Na2 O21 100.0(3) . . ?
O18 Na2 O22 91.3(2) . 7_567 ?
O19 Na2 O22 83.8(2) . 7_567 ?
O22 Na2 O22 86.4(3) . 7_567 ?
O23 Na2 O22 85.6(3) . 7_567 ?
O21 Na2 O22 173.8(3) . 7_567 ?
O18 Na2 Na2 131.7(2) . 7_567 ?
O19 Na2 Na2 80.1(2) . 7_567 ?
O22 Na2 Na2 43.47(18) . 7_567 ?
O23 Na2 Na2 84.8(3) . 7_567 ?
O21 Na2 Na2 139.7(2) . 7_567 ?
O22 Na2 Na2 42.90(17) 7_567 7_567 ?
O18 Na2 Na1 43.05(17) . . ?
O19 Na2 Na1 89.62(18) . . ?
O22 Na2 Na1 137.4(2) . . ?
O23 Na2 Na1 105.5(3) . . ?
O21 Na2 Na1 41.77(17) . . ?
O22 Na2 Na1 134.2(2) 7_567 . ?
Na2 Na2 Na1 169.47(18) 7_567 . ?
O32 Na3 O10 126.4(14) . . ?
O32 Na3 O25 25.7(14) . . ?
O10 Na3 O25 151.9(3) . . ?
O32 Na3 O7 121.6(14) . 2_656 ?
O10 Na3 O7 111.7(3) . 2_656 ?
O25 Na3 O7 95.9(2) . 2_656 ?
O32 Na3 O24 98.9(14) . . ?
O10 Na3 O24 96.6(3) . . ?
O25 Na3 O24 93.4(3) . . ?
O7 Na3 O24 79.25(18) 2_656 . ?
O32 Na3 O17 85.0(14) . 2_656 ?
O10 Na3 O17 91.6(3) . 2_656 ?
O25 Na3 O17 84.4(4) . 2_656 ?
O7 Na3 O17 87.4(3) 2_656 2_656 ?
O24 Na3 O17 166.2(3) . 2_656 ?
O32 Na3 O32 48.9(16) . 2_656 ?
O10 Na3 O32 154.8(6) . 2_656 ?
O25 Na3 O32 31.1(5) . 2_656 ?
O7 Na3 O32 81.4(5) 2_656 2_656 ?
O24 Na3 O32 63.7(5) . 2_656 ?
O17 Na3 O32 111.0(6) 2_656 2_656 ?
O32 Na3 O9 72.7(13) . . ?
O10 Na3 O9 62.31(19) . . ?
O25 Na3 O9 95.3(2) . . ?
O7 Na3 O9 152.9(2) 2_656 . ?
O24 Na3 O9 75.49(16) . . ?
O17 Na3 O9 118.3(3) 2_656 . ?
O32 Na3 O9 96.0(5) 2_656 . ?
O32 Na3 Na3 55.7(14) . 2_656 ?
O10 Na3 Na3 137.8(2) . 2_656 ?
O25 Na3 Na3 45.1(3) . 2_656 ?
O7 Na3 Na3 86.9(2) 2_656 2_656 ?
O24 Na3 Na3 48.29(18) . 2_656 ?
O17 Na3 Na3 128.0(3) 2_656 2_656 ?
O32 Na3 Na3 17.4(5) 2_656 2_656 ?
O9 Na3 Na3 83.7(2) . 2_656 ?
O32 Na3 Na1 121.6(13) . 2_656 ?
O10 Na3 Na1 89.9(2) . 2_656 ?
O25 Na3 Na1 106.5(2) . 2_656 ?
O7 Na3 Na1 46.60(15) 2_656 2_656 ?
O24 Na3 Na1 123.04(19) . 2_656 ?
O17 Na3 Na1 45.6(3) 2_656 2_656 ?
O32 Na3 Na1 113.8(5) 2_656 2_656 ?
O9 Na3 Na1 149.5(2) . 2_656 ?
Na3 Na3 Na1 126.8(2) 2_656 2_656 ?
O32 Na3 W3 102.0(14) . . ?
O10 Na3 W3 25.82(14) . . ?
O25 Na3 W3 127.56(18) . . ?
O7 Na3 W3 136.4(2) 2_656 . ?
O24 Na3 W3 93.48(17) . . ?
O17 Na3 W3 98.7(3) 2_656 . ?
O32 Na3 W3 133.6(5) 2_656 . ?
O9 Na3 W3 37.67(10) . . ?
Na3 Na3 W3 119.9(2) 2_656 . ?
Na1 Na3 W3 112.56(15) 2_656 . ?

_refine_diff_density_max         4.376
_refine_diff_density_min         -2.777
_refine_diff_density_rms         0.370

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

