# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_tt

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 Cu3 K N8 O54 Ru Si W11'
_chemical_formula_weight         3898.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P-42(1)m '

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

_cell_length_a                   24.415(3)
_cell_length_b                   24.415(3)
_cell_length_c                   15.337(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9142(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6920
_exptl_absorpt_coefficient_mu    14.762
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1140
_exptl_absorpt_correction_T_max  0.1563
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            61657
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.53
_reflns_number_total             10865
_reflns_number_gt                6903
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         10865
_refine_ls_number_parameters     571
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1708
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.31039(12) -0.18961(12) -0.3009(3) 0.0140(8) Uani 1 2 d S . .
W1 W 0.20654(2) -0.09108(2) -0.30685(4) 0.03893(15) Uani 0.92 1 d P . .
Ru1 Ru 0.20654(2) -0.09108(2) -0.30685(4) 0.03893(15) Uani 0.08 1 d P . .
W2 W 0.35029(3) -0.05305(3) -0.26710(4) 0.03980(16) Uani 0.92 1 d P . .
Ru2 Ru 0.35029(3) -0.05305(3) -0.26710(4) 0.03980(16) Uani 0.08 1 d P . .
W3 W 0.27326(3) -0.12942(3) -0.09944(4) 0.04412(17) Uani 0.92 1 d P . .
Ru3 Ru 0.27326(3) -0.12942(3) -0.09944(4) 0.04412(17) Uani 0.08 1 d P . .
W4 W 0.23911(3) -0.26089(3) -0.13355(5) 0.0362(2) Uani 0.92 2 d SP . .
Ru4 Ru 0.23911(3) -0.26089(3) -0.13355(5) 0.0362(2) Uani 0.08 2 d SP . .
W5 W 0.17178(3) -0.22124(3) -0.33953(4) 0.04170(17) Uani 0.92 1 d P . .
Ru5 Ru 0.17178(3) -0.22124(3) -0.33953(4) 0.04170(17) Uani 0.08 1 d P . .
W6 W 0.24180(3) -0.15144(3) -0.49350(4) 0.04597(18) Uani 0.92 1 d P . .
Ru6 Ru 0.24180(3) -0.15144(3) -0.49350(4) 0.04597(18) Uani 0.08 1 d P . .
W7 W 0.38581(3) -0.11419(3) -0.45324(6) 0.0503(3) Uani 0.92 2 d SP . .
Ru7 Ru 0.38581(3) -0.11419(3) -0.45324(6) 0.0503(3) Uani 0.08 2 d SP . .
O1 O 0.1667(4) -0.0352(4) -0.2916(7) 0.046(3) Uani 1 1 d . . .
O2 O 0.3535(5) 0.0153(5) -0.2382(8) 0.062(3) Uani 1 1 d . . .
O3 O 0.2546(6) -0.0857(5) -0.0148(7) 0.070(4) Uani 1 1 d . . .
O4 O 0.1984(4) -0.3016(4) -0.0720(9) 0.045(4) Uani 1 2 d S . .
O5 O 0.1080(5) -0.2480(5) -0.3409(9) 0.069(4) Uani 1 1 d . . .
O6 O 0.2212(5) -0.1358(6) -0.5986(8) 0.070(4) Uani 1 1 d . . .
O7 O 0.4136(5) -0.0864(5) -0.5505(13) 0.084(6) Uani 1 2 d S . .
O8 O 0.2775(4) -0.0577(4) -0.3049(6) 0.042(3) Uani 1 1 d . . .
O9 O 0.2228(4) -0.1112(4) -0.1903(6) 0.040(3) Uani 1 1 d . . .
O10 O 0.1520(4) -0.1473(4) -0.3078(6) 0.043(3) Uani 1 1 d . . .
O11 O 0.2071(4) -0.0916(4) -0.4296(6) 0.047(3) Uani 1 1 d . . .
O12 O 0.3256(4) -0.0841(4) -0.1624(6) 0.042(3) Uani 1 1 d . . .
O13 O 0.2287(5) -0.1923(5) -0.0736(7) 0.056(3) Uani 1 1 d . . .
O14 O 0.1893(4) -0.2366(4) -0.2188(6) 0.041(3) Uani 1 1 d . . .
O15 O 0.1813(5) -0.1962(5) -0.4569(7) 0.056(3) Uani 1 1 d . . .
O16 O 0.3097(5) -0.1155(5) -0.4845(7) 0.063(4) Uani 1 1 d . . .
O17 O 0.3740(4) -0.0489(4) -0.3884(6) 0.044(3) Uani 1 1 d . . .
O18 O 0.4228(4) -0.0772(4) -0.2399(11) 0.057(4) Uani 1 2 d S . .
O19 O 0.3356(4) -0.1644(4) -0.0416(9) 0.055(4) Uani 1 2 d S . .
O20 O 0.2830(4) -0.2170(4) -0.5107(9) 0.044(4) Uani 1 2 d S . .
O21 O 0.2533(4) -0.1695(4) -0.3418(6) 0.036(2) Uani 1 1 d . . .
O22 O 0.3015(3) -0.1985(3) -0.1981(8) 0.033(3) Uani 1 2 d S . .
O23 O 0.3568(4) -0.1432(4) -0.3144(9) 0.037(3) Uani 1 2 d S . .
O24 O 0.2168(4) -0.2832(4) -0.3642(8) 0.044(4) Uani 1 2 d S . .
Cu1 Cu 0.31400(7) 0.10371(7) -0.24421(10) 0.0351(4) Uani 1 1 d . . .
N1 N 0.0582(5) 0.0177(5) -0.6527(7) 0.040(3) Uani 1 1 d . . .
C1 C 0.1065(7) -0.0080(7) -0.6534(10) 0.055(5) Uani 1 1 d . . .
H1A H 0.1124 -0.0357 -0.6939 0.066 Uiso 1 1 calc R . .
Cu2 Cu 0.0000 0.0000 0.25410(13) 0.0348(6) Uani 1 2 d S . .
N2 N 0.2613(5) 0.0856(5) -0.3384(7) 0.038(3) Uani 1 1 d . . .
C2 C 0.1476(6) 0.0050(6) -0.5967(8) 0.040(4) Uani 1 1 d . . .
H2A H 0.1808 -0.0135 -0.5992 0.048 Uiso 1 1 calc R . .
N3 N 0.2619(4) 0.0835(4) -0.1491(6) 0.030(3) Uani 1 1 d . . .
C3 C 0.1396(6) 0.0462(6) -0.5348(8) 0.038(4) Uani 1 1 d . . .
N4 N 0.0582(4) 0.0205(5) 0.1623(6) 0.029(3) Uani 1 1 d . . .
C4 C 0.0899(6) 0.0737(6) -0.5376(9) 0.041(4) Uani 1 1 d . . .
H4A H 0.0829 0.1022 -0.4988 0.049 Uiso 1 1 calc R . .
C5 C 0.0511(6) 0.0588(6) -0.5977(8) 0.039(4) Uani 1 1 d . . .
H5A H 0.0185 0.0784 -0.5999 0.047 Uiso 1 1 calc R . .
C6 C 0.2721(6) 0.0526(6) -0.4089(9) 0.042(4) Uani 1 1 d . . .
H6A H 0.3068 0.0372 -0.4137 0.050 Uiso 1 1 calc R . .
C7 C 0.2347(6) 0.0415(6) -0.4719(8) 0.038(4) Uani 1 1 d . . .
H7A H 0.2454 0.0202 -0.5192 0.045 Uiso 1 1 calc R . .
C8 C 0.1819(5) 0.0602(5) -0.4690(8) 0.032(3) Uani 1 1 d . . .
C9 C 0.1704(6) 0.0935(5) -0.3984(8) 0.038(4) Uani 1 1 d . . .
H9A H 0.1352 0.1078 -0.3927 0.045 Uiso 1 1 calc R . .
C10 C 0.2094(6) 0.1066(7) -0.3354(9) 0.043(4) Uani 1 1 d . . .
H10A H 0.1999 0.1303 -0.2903 0.051 Uiso 1 1 calc R . .
C11 C 0.2487(6) 0.1192(6) -0.0866(10) 0.052(4) Uani 1 1 d U . .
H11A H 0.2658 0.1532 -0.0856 0.063 Uiso 1 1 calc R . .
C12 C 0.2104(7) 0.1070(7) -0.0231(9) 0.064(5) Uani 1 1 d . . .
H12A H 0.2031 0.1324 0.0205 0.077 Uiso 1 1 calc R . .
C13 C 0.1836(5) 0.0593(5) -0.0236(8) 0.028(3) Uani 1 1 d . . .
C14 C 0.1969(6) 0.0229(6) -0.0888(9) 0.042(4) Uani 1 1 d . . .
H14A H 0.1795 -0.0109 -0.0912 0.050 Uiso 1 1 calc R . .
C15 C 0.2343(6) 0.0357(6) -0.1482(10) 0.047(4) Uani 1 1 d . . .
H15A H 0.2418 0.0103 -0.1917 0.057 Uiso 1 1 calc R . .
C16 C 0.0853(6) 0.0687(6) 0.1688(8) 0.042(4) Uani 1 1 d . . .
H16A H 0.0769 0.0936 0.2127 0.051 Uiso 1 1 calc R . .
C17 C 0.1267(5) 0.0800(5) 0.1073(9) 0.037(4) Uani 1 1 d . . .
H17A H 0.1449 0.1133 0.1122 0.044 Uiso 1 1 calc R . .
C18 C 0.1418(6) 0.0469(6) 0.0426(8) 0.034(3) Uani 1 1 d . . .
C19 C 0.1100(6) -0.0019(7) 0.0368(9) 0.044(4) Uani 1 1 d . . .
H19A H 0.1169 -0.0264 -0.0082 0.053 Uiso 1 1 calc R . .
C20 C 0.0699(5) -0.0134(6) 0.0953(8) 0.036(4) Uani 1 1 d . . .
H20A H 0.0499 -0.0456 0.0891 0.044 Uiso 1 1 calc R . .
K1 K 0.2360(3) -0.0534(3) 0.1149(4) 0.0422(17) Uani 0.50 1 d P . .
O2W O 0.3674(4) 0.1326(4) -0.3291(8) 0.040(3) Uani 1 2 d S . .
O1W O 0.3668(5) 0.1332(5) -0.1612(8) 0.057(4) Uani 1 2 d S . .
O3W O 0.0364(5) -0.0909(4) 0.2426(8) 0.057(3) Uani 1 1 d . . .
O4W O 0.1547(10) -0.1075(8) 0.1894(11) 0.146(8) Uani 1 1 d . . .
O5W O 0.1972(6) -0.3028(6) -0.5514(14) 0.088(7) Uani 1 2 d S . .
O7W O 0.5000 0.0000 0.221(3) 0.170(19) Uiso 1 4 d S . .
O8W O 0.4676(15) 0.0324(15) -0.351(3) 0.107(15) Uiso 0.50 2 d SP . .
O11W O 0.2877(14) 0.0084(14) 0.1146(19) 0.099(10) Uiso 0.50 1 d P . .
O14W O 0.3252(17) 0.0845(16) 0.177(2) 0.083(11) Uiso 0.37 1 d P . .
O10W O 0.2830(8) 0.2170(8) -0.2409(17) 0.082(8) Uiso 0.75 2 d SP . .
O6W O 0.3658(14) 0.0915(13) 0.110(2) 0.102(10) Uiso 0.50 1 d P . .
O23W O 0.4378(19) 0.0622(19) -0.393(4) 0.14(2) Uiso 0.50 2 d SP . .
O21W O 0.458(2) 0.042(2) -0.146(4) 0.16(2) Uiso 0.50 2 d SP . .
O22W O 0.5000 0.0000 -0.266(5) 0.14(3) Uiso 0.50 4 d SP . .
O20W O 0.2317(19) 0.2683(19) -0.135(4) 0.14(2) Uiso 0.50 2 d SP . .
O24W O 0.432(3) -0.068(3) -0.042(6) 0.10(3) Uiso 0.25 2 d SP . .
O25W O 0.195(3) 0.305(3) -0.215(7) 0.13(4) Uiso 0.25 2 d SP . .
O26W O 0.086(5) 0.414(5) -0.239(9) 0.18(6) Uiso 0.25 2 d SP . .


_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
Si1 O21 1.605(9) 8_545 ?
Si1 O21 1.605(9) . ?
Si1 O22 1.606(13) . ?
Si1 O23 1.615(13) . ?
W1 O1 1.692(10) . ?
W1 O11 1.883(9) . ?
W1 O9 1.896(9) . ?
W1 O10 1.914(10) . ?
W1 O8 1.916(10) . ?
W1 O21 2.293(9) . ?
W2 O2 1.728(11) . ?
W2 O8 1.872(10) . ?
W2 O12 1.875(9) . ?
W2 O18 1.912(7) . ?
W2 O17 1.951(9) . ?
W2 O23 2.323(9) . ?
W3 O3 1.742(11) . ?
W3 O9 1.912(9) . ?
W3 O13 1.923(11) . ?
W3 O12 1.947(10) . ?
W3 O19 1.958(7) . ?
W3 O22 2.368(9) . ?
W3 K1 3.884(6) . ?
W4 O4 1.693(14) . ?
W4 O14 1.881(10) . ?
W4 O14 1.881(10) 8_545 ?
W4 O13 1.927(11) . ?
W4 O13 1.927(11) 8_545 ?
W4 O22 2.372(11) . ?
W5 O5 1.690(12) . ?
W5 O24 1.908(3) . ?
W5 O15 1.915(10) . ?
W5 O10 1.930(10) . ?
W5 O14 1.937(9) . ?
W5 O21 2.358(9) . ?
W6 O6 1.731(12) . ?
W6 O16 1.881(13) . ?
W6 O20 1.909(4) . ?
W6 O15 1.922(12) . ?
W6 O11 1.952(11) . ?
W6 O21 2.385(9) . ?
W7 O7 1.774(18) . ?
W7 O17 1.902(9) . ?
W7 O17 1.902(9) 8_545 ?
W7 O16 1.919(12) . ?
W7 O16 1.919(12) 8_545 ?
W7 O23 2.354(13) . ?
O2 Cu1 2.366(11) . ?
O3 K1 2.188(13) . ?
O18 Ru2 1.912(7) 8_545 ?
O18 W2 1.912(7) 8_545 ?
O19 Ru3 1.958(7) 8_545 ?
O19 W3 1.958(7) 8_545 ?
O20 Ru6 1.909(4) 8_545 ?
O20 W6 1.909(4) 8_545 ?
O22 Ru3 2.368(9) 8_545 ?
O22 W3 2.368(9) 8_545 ?
O23 Ru2 2.323(9) 8_545 ?
O23 W2 2.323(9) 8_545 ?
O24 Ru5 1.908(3) 8_545 ?
O24 W5 1.908(3) 8_545 ?
Cu1 O1W 1.950(9) . ?
Cu1 O2W 1.973(9) . ?
Cu1 N2 1.984(12) . ?
Cu1 N3 1.997(10) . ?
Cu1 Cu1 2.841(3) 7 ?
N1 C5 1.323(18) . ?
N1 C1 1.34(2) . ?
N1 Cu2 2.060(11) 1_554 ?
C1 C2 1.36(2) . ?
C1 H1A 0.9300 . ?
Cu2 N1 2.060(11) 2_556 ?
Cu2 N1 2.060(11) 1_556 ?
Cu2 N4 2.062(10) . ?
Cu2 N4 2.062(10) 2 ?
Cu2 O3W 2.397(11) . ?
Cu2 O3W 2.397(11) 2 ?
N2 C10 1.368(19) . ?
N2 C6 1.374(19) . ?
C2 C3 1.396(19) . ?
C2 H2A 0.9300 . ?
N3 C11 1.336(18) . ?
N3 C15 1.347(18) . ?
C3 C4 1.39(2) . ?
C3 C8 1.484(19) . ?
N4 C20 1.351(17) . ?
N4 C16 1.353(18) . ?
C4 C5 1.371(19) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.358(19) . ?
C6 H6A 0.9300 . ?
C7 C8 1.368(19) . ?
C7 H7A 0.9300 . ?
C8 C9 1.385(19) . ?
C9 C10 1.394(19) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.34(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.376(18) . ?
C13 C18 1.470(18) . ?
C14 C15 1.33(2) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.410(19) . ?
C16 H16A 0.9300 . ?
C17 C18 1.333(19) . ?
C17 H17A 0.9300 . ?
C18 C19 1.42(2) . ?
C18 K1 3.537(15) . ?
C19 C20 1.357(19) . ?
C19 K1 3.533(17) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
K1 O11W 1.97(3) . ?
K1 O4W 2.64(2) . ?
O2W Cu1 1.973(9) 7 ?
O1W Cu1 1.950(9) 7 ?
O8W O23W 1.21(7) . ?
O8W O22W 1.71(8) . ?
O14W O6W 1.43(5) . ?
O6W O6W 1.47(6) 7 ?
O22W O8W 1.71(8) 2_655 ?
O20W O25W 1.75(13) . ?

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
O21 Si1 O21 112.3(7) 8_545 . ?
O21 Si1 O22 107.9(4) 8_545 . ?
O21 Si1 O22 107.9(4) . . ?
O21 Si1 O23 110.1(4) 8_545 . ?
O21 Si1 O23 110.1(4) . . ?
O22 Si1 O23 108.3(7) . . ?
O1 W1 O11 98.5(5) . . ?
O1 W1 O9 101.5(5) . . ?
O11 W1 O9 159.9(5) . . ?
O1 W1 O10 100.3(5) . . ?
O11 W1 O10 89.5(4) . . ?
O9 W1 O10 88.1(4) . . ?
O1 W1 O8 100.1(4) . . ?
O11 W1 O8 90.7(4) . . ?
O9 W1 O8 84.6(4) . . ?
O10 W1 O8 159.3(4) . . ?
O1 W1 O21 172.8(4) . . ?
O11 W1 O21 75.9(4) . . ?
O9 W1 O21 84.2(4) . . ?
O10 W1 O21 75.3(4) . . ?
O8 W1 O21 84.7(4) . . ?
O2 W2 O8 100.4(5) . . ?
O2 W2 O12 100.7(5) . . ?
O8 W2 O12 86.3(4) . . ?
O2 W2 O18 101.5(6) . . ?
O8 W2 O18 158.1(5) . . ?
O12 W2 O18 89.2(6) . . ?
O2 W2 O17 100.4(5) . . ?
O8 W2 O17 89.4(4) . . ?
O12 W2 O17 158.9(4) . . ?
O18 W2 O17 87.1(6) . . ?
O2 W2 O23 172.7(5) . . ?
O8 W2 O23 84.9(4) . . ?
O12 W2 O23 84.6(4) . . ?
O18 W2 O23 73.3(5) . . ?
O17 W2 O23 74.4(4) . . ?
O3 W3 O9 103.4(5) . . ?
O3 W3 O13 100.8(5) . . ?
O9 W3 O13 88.4(4) . . ?
O3 W3 O12 101.1(5) . . ?
O9 W3 O12 85.9(4) . . ?
O13 W3 O12 158.0(4) . . ?
O3 W3 O19 97.6(6) . . ?
O9 W3 O19 158.8(5) . . ?
O13 W3 O19 89.9(5) . . ?
O12 W3 O19 87.8(5) . . ?
O3 W3 O22 171.5(5) . . ?
O9 W3 O22 83.6(4) . . ?
O13 W3 O22 74.2(4) . . ?
O12 W3 O22 84.1(4) . . ?
O19 W3 O22 75.7(4) . . ?
O3 W3 K1 9.8(4) . . ?
O9 W3 K1 110.8(3) . . ?
O13 W3 K1 94.3(3) . . ?
O12 W3 K1 107.6(3) . . ?
O19 W3 K1 90.4(4) . . ?
O22 W3 K1 161.7(3) . . ?
O4 W4 O14 101.2(5) . . ?
O4 W4 O14 101.2(5) . 8_545 ?
O14 W4 O14 85.7(6) . 8_545 ?
O4 W4 O13 99.6(5) . . ?
O14 W4 O13 88.4(5) . . ?
O14 W4 O13 159.1(4) 8_545 . ?
O4 W4 O13 99.6(5) . 8_545 ?
O14 W4 O13 159.1(4) . 8_545 ?
O14 W4 O13 88.4(5) 8_545 8_545 ?
O13 W4 O13 90.0(7) . 8_545 ?
O4 W4 O22 170.8(6) . . ?
O14 W4 O22 85.5(4) . . ?
O14 W4 O22 85.5(4) 8_545 . ?
O13 W4 O22 74.1(4) . . ?
O13 W4 O22 74.1(4) 8_545 . ?
O5 W5 O24 102.8(6) . . ?
O5 W5 O15 102.9(6) . . ?
O24 W5 O15 89.9(5) . . ?
O5 W5 O10 97.7(5) . . ?
O24 W5 O10 159.3(5) . . ?
O15 W5 O10 88.2(4) . . ?
O5 W5 O14 98.1(5) . . ?
O24 W5 O14 84.8(5) . . ?
O15 W5 O14 159.0(5) . . ?
O10 W5 O14 89.7(4) . . ?
O5 W5 O21 170.2(5) . . ?
O24 W5 O21 86.3(5) . . ?
O15 W5 O21 73.3(4) . . ?
O10 W5 O21 73.4(4) . . ?
O14 W5 O21 86.0(4) . . ?
O6 W6 O16 102.8(5) . . ?
O6 W6 O20 102.1(6) . . ?
O16 W6 O20 86.4(6) . . ?
O6 W6 O15 100.0(5) . . ?
O16 W6 O15 157.2(4) . . ?
O20 W6 O15 88.2(6) . . ?
O6 W6 O11 100.2(5) . . ?
O16 W6 O11 89.8(5) . . ?
O20 W6 O11 157.7(5) . . ?
O15 W6 O11 86.8(5) . . ?
O6 W6 O21 169.6(5) . . ?
O16 W6 O21 84.9(4) . . ?
O20 W6 O21 85.3(4) . . ?
O15 W6 O21 72.6(4) . . ?
O11 W6 O21 72.5(4) . . ?
O7 W7 O17 100.2(5) . . ?
O7 W7 O17 100.2(5) . 8_545 ?
O17 W7 O17 89.0(6) . 8_545 ?
O7 W7 O16 99.6(6) . . ?
O17 W7 O16 89.8(5) . . ?
O17 W7 O16 160.0(4) 8_545 . ?
O7 W7 O16 99.6(6) . 8_545 ?
O17 W7 O16 160.0(4) . 8_545 ?
O17 W7 O16 89.8(5) 8_545 8_545 ?
O16 W7 O16 84.5(8) . 8_545 ?
O7 W7 O23 172.4(7) . . ?
O17 W7 O23 74.5(4) . . ?
O17 W7 O23 74.5(4) 8_545 . ?
O16 W7 O23 85.9(4) . . ?
O16 W7 O23 85.9(4) 8_545 . ?
W2 O2 Cu1 148.5(7) . . ?
W3 O3 K1 162.4(7) . . ?
W2 O8 W1 152.8(5) . . ?
W1 O9 W3 151.9(6) . . ?
W1 O10 W5 119.9(5) . . ?
W1 O11 W6 120.7(5) . . ?
W2 O12 W3 150.0(6) . . ?
W3 O13 W4 121.4(6) . . ?
W4 O14 W5 150.3(5) . . ?
W5 O15 W6 123.3(6) . . ?
W6 O16 W7 151.6(7) . . ?
W7 O17 W2 120.0(5) . . ?
Ru2 O18 W2 0.00(5) 8_545 8_545 ?
Ru2 O18 W2 121.5(8) 8_545 . ?
W2 O18 W2 121.5(8) 8_545 . ?
Ru3 O19 W3 0.00(6) 8_545 8_545 ?
Ru3 O19 W3 118.2(7) 8_545 . ?
W3 O19 W3 118.2(7) 8_545 . ?
W6 O20 Ru6 149.8(8) . 8_545 ?
W6 O20 W6 149.8(8) . 8_545 ?
Ru6 O20 W6 0.00(5) 8_545 8_545 ?
Si1 O21 W1 126.6(5) . . ?
Si1 O21 W5 124.3(5) . . ?
W1 O21 W5 91.3(3) . . ?
Si1 O21 W6 122.7(5) . . ?
W1 O21 W6 90.9(3) . . ?
W5 O21 W6 90.8(3) . . ?
Si1 O22 W3 124.8(4) . . ?
Si1 O22 Ru3 124.8(4) . 8_545 ?
W3 O22 Ru3 90.4(4) . 8_545 ?
Si1 O22 W3 124.8(4) . 8_545 ?
W3 O22 W3 90.4(4) . 8_545 ?
Ru3 O22 W3 0.00(4) 8_545 8_545 ?
Si1 O22 W4 125.6(6) . . ?
W3 O22 W4 90.2(4) . . ?
Ru3 O22 W4 90.2(4) 8_545 . ?
W3 O22 W4 90.2(4) 8_545 . ?
Si1 O23 Ru2 125.2(4) . 8_545 ?
Si1 O23 W2 125.2(4) . 8_545 ?
Ru2 O23 W2 0.00(3) 8_545 8_545 ?
Si1 O23 W2 125.2(4) . . ?
Ru2 O23 W2 91.8(4) 8_545 . ?
W2 O23 W2 91.8(4) 8_545 . ?
Si1 O23 W7 122.5(7) . . ?
Ru2 O23 W7 91.0(4) 8_545 . ?
W2 O23 W7 91.0(4) 8_545 . ?
W2 O23 W7 91.0(4) . . ?
Ru5 O24 W5 0.00(5) 8_545 8_545 ?
Ru5 O24 W5 151.0(8) 8_545 . ?
W5 O24 W5 151.0(8) 8_545 . ?
O1W Cu1 O2W 82.1(4) . . ?
O1W Cu1 N2 170.6(5) . . ?
O2W Cu1 N2 91.6(4) . . ?
O1W Cu1 N3 92.1(4) . . ?
O2W Cu1 N3 172.4(4) . . ?
N2 Cu1 N3 93.6(4) . . ?
O1W Cu1 O2 92.4(6) . . ?
O2W Cu1 O2 94.7(5) . . ?
N2 Cu1 O2 95.1(4) . . ?
N3 Cu1 O2 90.3(4) . . ?
O1W Cu1 Cu1 43.2(3) . 7 ?
O2W Cu1 Cu1 43.9(3) . 7 ?
N2 Cu1 Cu1 128.1(3) . 7 ?
N3 Cu1 Cu1 128.7(3) . 7 ?
O2 Cu1 Cu1 110.9(3) . 7 ?
C5 N1 C1 118.4(13) . . ?
C5 N1 Cu2 120.8(10) . 1_554 ?
C1 N1 Cu2 120.4(10) . 1_554 ?
N1 C1 C2 122.4(15) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
N1 Cu2 N1 92.2(6) 2_556 1_556 ?
N1 Cu2 N4 178.0(5) 2_556 . ?
N1 Cu2 N4 87.0(4) 1_556 . ?
N1 Cu2 N4 87.0(4) 2_556 2 ?
N1 Cu2 N4 178.0(5) 1_556 2 ?
N4 Cu2 N4 93.9(6) . 2 ?
N1 Cu2 O3W 96.5(4) 2_556 . ?
N1 Cu2 O3W 89.4(4) 1_556 . ?
N4 Cu2 O3W 85.4(4) . . ?
N4 Cu2 O3W 88.8(4) 2 . ?
N1 Cu2 O3W 89.4(4) 2_556 2 ?
N1 Cu2 O3W 96.5(4) 1_556 2 ?
N4 Cu2 O3W 88.8(4) . 2 ?
N4 Cu2 O3W 85.4(4) 2 2 ?
O3W Cu2 O3W 171.5(6) . 2 ?
C10 N2 C6 115.2(12) . . ?
C10 N2 Cu1 119.5(9) . . ?
C6 N2 Cu1 125.3(10) . . ?
C1 C2 C3 119.9(14) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C11 N3 C15 115.9(12) . . ?
C11 N3 Cu1 121.1(9) . . ?
C15 N3 Cu1 122.7(9) . . ?
C4 C3 C2 116.7(12) . . ?
C4 C3 C8 121.2(12) . . ?
C2 C3 C8 122.1(13) . . ?
C20 N4 C16 119.1(11) . . ?
C20 N4 Cu2 121.1(9) . . ?
C16 N4 Cu2 119.9(8) . . ?
C5 C4 C3 119.7(13) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 122.8(14) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C7 C6 N2 123.2(14) . . ?
C7 C6 H6A 118.4 . . ?
N2 C6 H6A 118.4 . . ?
C6 C7 C8 123.0(13) . . ?
C6 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
C7 C8 C9 114.4(12) . . ?
C7 C8 C3 123.8(12) . . ?
C9 C8 C3 121.7(13) . . ?
C8 C9 C10 122.6(14) . . ?
C8 C9 H9A 118.7 . . ?
C10 C9 H9A 118.7 . . ?
N2 C10 C9 121.5(13) . . ?
N2 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
N3 C11 C12 121.9(14) . . ?
N3 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C13 C12 C11 121.1(14) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 116.8(12) . . ?
C12 C13 C18 121.1(12) . . ?
C14 C13 C18 122.1(12) . . ?
C15 C14 C13 120.7(14) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 N3 123.7(14) . . ?
C14 C15 H15A 118.1 . . ?
N3 C15 H15A 118.1 . . ?
N4 C16 C17 118.1(12) . . ?
N4 C16 H16A 120.9 . . ?
C17 C16 H16A 120.9 . . ?
C18 C17 C16 125.3(13) . . ?
C18 C17 H17A 117.4 . . ?
C16 C17 H17A 117.4 . . ?
C17 C18 C19 113.7(13) . . ?
C17 C18 C13 125.5(13) . . ?
C19 C18 C13 120.6(12) . . ?
C17 C18 K1 111.5(9) . . ?
C19 C18 K1 78.2(9) . . ?
C13 C18 K1 84.8(8) . . ?
C20 C19 C18 121.8(14) . . ?
C20 C19 K1 109.3(10) . . ?
C18 C19 K1 78.5(8) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
K1 C19 H19A 82.3 . . ?
N4 C20 C19 121.8(13) . . ?
N4 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
O11W K1 O3 98.1(10) . . ?
O11W K1 O4W 150.0(10) . . ?
O3 K1 O4W 111.6(6) . . ?
O11W K1 C19 106.5(10) . . ?
O3 K1 C19 90.0(5) . . ?
O4W K1 C19 70.8(5) . . ?
O11W K1 C18 83.4(10) . . ?
O3 K1 C18 95.7(5) . . ?
O4W K1 C18 89.6(5) . . ?
C19 K1 C18 23.2(3) . . ?
O11W K1 W3 102.4(9) . . ?
O3 K1 W3 7.8(3) . . ?
O4W K1 W3 107.6(4) . . ?
C19 K1 W3 95.0(3) . . ?
C18 K1 W3 102.6(3) . . ?
Cu1 O2W Cu1 92.1(5) 7 . ?
Cu1 O1W Cu1 93.6(6) . 7 ?
O23W O8W O22W 162(5) . . ?
O14W O6W O6W 125(2) . 7 ?
O8W O22W O8W 81(5) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.937
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.280
_database_code_depnum_ccdc_archive 'CCDC 997028'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cu2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H58 Cu2 K N8 O52 Ru Si W11'
_chemical_formula_weight         3800.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pccn '

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

_cell_length_a                   17.8663(12)
_cell_length_b                   22.1923(15)
_cell_length_c                   22.2835(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8835.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6876
_exptl_absorpt_coefficient_mu    15.044
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1229
_exptl_absorpt_correction_T_max  0.1365
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            42658
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7765
_reflns_number_gt                6054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0874P)²+678.0471P] 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         7765
_refine_ls_number_parameters     571
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.5000 -0.5000 0.0000 0.0249(6) Uani 1 2 d S . .
W1 W -0.479583(16) -0.371512(13) -0.092478(13) 0.03697(8) Uani 0.92 1 d P . .
Ru1 Ru -0.479583(16) -0.371512(13) -0.092478(13) 0.03697(8) Uani 0.08 1 d P . .
W2 W -0.65178(2) -0.427481(12) 0.073412(12) 0.04357(9) Uani 0.92 1 d P . .
Ru2 Ru -0.65178(2) -0.427481(12) 0.073412(12) 0.04357(9) Uani 0.08 1 d P . .
W3 W -0.65458(2) -0.446000(14) -0.082976(13) 0.04805(10) Uani 0.92 1 d P . .
Ru3 Ru -0.65458(2) -0.446000(14) -0.082976(13) 0.04805(10) Uani 0.08 1 d P . .
W4 W -0.473858(17) -0.356862(13) 0.065579(16) 0.04614(9) Uani 0.92 1 d P . .
Ru4 Ru -0.473858(17) -0.356862(13) 0.065579(16) 0.04614(9) Uani 0.08 1 d P . .
W5 W -0.499341(18) -0.485049(15) 0.155113(14) 0.04371(9) Uani 0.92 1 d P . .
Ru5 Ru -0.499341(18) -0.485049(15) 0.155113(14) 0.04371(9) Uani 0.08 1 d P . .
W6 W -0.67576(2) -0.572416(14) 0.010212(14) 0.05696(9) Uani 0.92 1 d P . .
Ru6 Ru -0.67576(2) -0.572416(14) 0.010212(14) 0.05696(9) Uani 0.08 1 d P . .
O1 O -0.4674(4) -0.3113(3) -0.1370(3) 0.0798(16) Uani 1 1 d U . .
O2 O -0.7246(3) -0.3935(2) 0.1083(2) 0.0514(13) Uani 1 1 d U . .
O3 O -0.7288(3) -0.4186(3) -0.1213(3) 0.0624(15) Uani 1 1 d U . .
O4 O -0.4656(4) -0.2878(3) 0.0965(3) 0.0790(16) Uani 1 1 d U . .
O5 O -0.4964(4) -0.4792(4) 0.2330(3) 0.096(2) Uani 1 1 d U . .
O6 O -0.7598(3) -0.6066(3) 0.0149(3) 0.0602(14) Uani 1 1 d U . .
O7 O -0.4680(4) -0.4326(3) -0.1502(3) 0.0775(15) Uani 1 1 d U . .
O8 O -0.3784(4) -0.3893(3) -0.0727(3) 0.0757(15) Uani 1 1 d U . .
O9 O -0.4891(3) -0.3372(3) -0.0134(3) 0.0766(14) Uani 1 1 d U . .
O10 O -0.5836(3) -0.3828(3) -0.0925(3) 0.0715(13) Uani 1 1 d U . .
O11 O -0.5981(3) -0.4584(3) 0.1392(3) 0.0698(14) Uani 1 1 d U . .
O12 O -0.6637(5) -0.4142(3) -0.0064(3) 0.0799(14) Uani 1 1 d U . .
O13 O -0.5806(3) -0.3656(3) 0.0700(3) 0.0678(12) Uani 1 1 d U . .
O14 O -0.7121(4) -0.5042(3) 0.0628(3) 0.0750(13) Uani 1 1 d U . .
O15 O -0.7126(4) -0.5171(3) -0.0568(3) 0.0816(12) Uani 1 1 d U . .
O16 O -0.6001(3) -0.4883(3) -0.1421(3) 0.0742(15) Uani 1 1 d U . .
O17 O -0.4653(4) -0.4053(3) 0.1346(3) 0.0824(15) Uani 1 1 d U . .
O18 O -0.6251(4) -0.6247(3) -0.0453(3) 0.0784(17) Uani 1 1 d U . .
O19 O -0.4666(5) -0.4309(4) -0.0074(4) 0.0399(15) Uani 0.50 1 d PU . .
O20 O -0.5974(7) -0.4893(4) 0.0001(4) 0.0489(14) Uani 0.50 1 d PU . .
O21 O -0.4859(5) -0.5431(4) -0.0572(4) 0.0321(16) Uani 0.50 1 d PU . .
O22 O -0.4832(5) -0.5301(4) 0.0616(4) 0.0317(16) Uani 0.50 1 d PU . .
Cu1 Cu -0.7500 -0.7500 0.22973(4) 0.0228(3) Uani 1 2 d S . .
Cu2 Cu -0.7500 -0.2500 0.25391(5) 0.0635(5) Uani 1 2 d SU . .
N1 N -0.7566(3) -0.6592(2) 0.23010(19) 0.0221(12) Uani 1 1 d . . .
N2 N -0.7538(3) -0.3421(2) 0.2515(2) 0.0307(12) Uani 1 1 d U . .
N3 N -0.7500 -0.7500 0.3213(3) 0.0215(17) Uani 1 2 d S . .
N4 N -0.7500 -0.7500 0.6383(3) 0.0208(16) Uani 1 2 d SU . .
N5 N -0.7500 -0.2500 -0.1547(3) 0.0291(15) Uani 1 2 d SU . .
N6 N -0.7500 -0.2500 0.1634(3) 0.035(2) Uani 1 2 d SU . .
C1 C -0.8036(4) -0.6301(3) 0.2669(3) 0.0319(17) Uani 1 1 d . . .
H1A H -0.8361 -0.6524 0.2907 0.038 Uiso 1 1 calc R . .
C2 C -0.8054(4) -0.5685(3) 0.2705(3) 0.0344(14) Uani 1 1 d U . .
H2A H -0.8395 -0.5499 0.2959 0.041 Uiso 1 1 calc R . .
C3 C -0.7574(3) -0.5339(2) 0.2370(2) 0.0234(13) Uani 1 1 d U . .
C4 C -0.7096(4) -0.5642(2) 0.1998(3) 0.0354(17) Uani 1 1 d . . .
H4A H -0.6755 -0.5428 0.1766 0.042 Uiso 1 1 calc R . .
C5 C -0.7113(4) -0.6268(2) 0.1965(3) 0.0322(17) Uani 1 1 d . . .
H5A H -0.6795 -0.6463 0.1697 0.039 Uiso 1 1 calc R . .
C6 C -0.8160(5) -0.3707(3) 0.2416(3) 0.043(2) Uani 1 1 d . . .
H6A H -0.8595 -0.3481 0.2370 0.051 Uiso 1 1 calc R . .
C7 C -0.8214(4) -0.4328(3) 0.2373(3) 0.0354(18) Uani 1 1 d . . .
H7A H -0.8675 -0.4513 0.2317 0.043 Uiso 1 1 calc R . .
C8 C -0.7574(3) -0.4663(2) 0.2415(2) 0.0241(15) Uani 1 1 d . . .
C9 C -0.6904(4) -0.4362(3) 0.2517(3) 0.0365(19) Uani 1 1 d . . .
H9A H -0.6456 -0.4571 0.2560 0.044 Uiso 1 1 calc R . .
C10 C -0.6927(4) -0.3735(3) 0.2554(3) 0.0407(19) Uani 1 1 d . . .
H10A H -0.6479 -0.3530 0.2610 0.049 Uiso 1 1 calc R . .
C11 C -0.7044(3) -0.7141(2) 0.3520(2) 0.0251(15) Uani 1 1 d . . .
H11A H -0.6729 -0.6884 0.3309 0.030 Uiso 1 1 calc R . .
C12 C -0.7015(4) -0.7132(2) 0.4136(2) 0.0260(16) Uani 1 1 d . . .
H12A H -0.6677 -0.6884 0.4334 0.031 Uiso 1 1 calc R . .
C13 C -0.7500 -0.7500 0.4459(3) 0.0202(15) Uani 1 2 d SU . .
C14 C -0.7500 -0.7500 0.5143(3) 0.021(2) Uani 1 2 d S . .
C15 C -0.8134(4) -0.7655(3) 0.5463(2) 0.0298(17) Uani 1 1 d . . .
H15A H -0.8572 -0.7757 0.5262 0.036 Uiso 1 1 calc R . .
C16 C -0.8115(3) -0.7658(3) 0.6067(2) 0.0283(16) Uani 1 1 d . . .
H16A H -0.8542 -0.7773 0.6276 0.034 Uiso 1 1 calc R . .
C17 C -0.8047(4) -0.2219(3) -0.1237(3) 0.039(2) Uani 1 1 d . . .
H17A H -0.8422 -0.2020 -0.1448 0.047 Uiso 1 1 calc R . .
C18 C -0.8067(4) -0.2215(3) -0.0623(2) 0.0274(13) Uani 1 1 d U . .
H18A H -0.8457 -0.2023 -0.0422 0.033 Uiso 1 1 calc R . .
C19 C -0.7500 -0.2500 -0.0301(3) 0.028(2) Uani 1 2 d S . .
C20 C -0.7500 -0.2500 0.0378(3) 0.033(3) Uani 1 2 d S . .
C21 C -0.8162(4) -0.2464(3) 0.0699(3) 0.0388(19) Uani 1 1 d . . .
H21A H -0.8618 -0.2437 0.0500 0.047 Uiso 1 1 calc R . .
C22 C -0.8134(5) -0.2468(3) 0.1326(3) 0.049(2) Uani 1 1 d . . .
H22A H -0.8582 -0.2448 0.1538 0.058 Uiso 1 1 calc R . .
O1W O -0.1117(3) -0.2429(2) -0.2346(2) 0.0411(14) Uani 1 1 d . . .
O2W O -0.5953(3) -0.2517(2) 0.2608(2) 0.0501(15) Uani 1 1 d . . .
K1 K -0.3782(5) 0.1019(7) -0.0794(7) 0.138(6) Uani 0.25 1 d P . .
K2 K -0.4392(8) -0.1012(7) 0.2135(8) 0.163(6) Uani 0.25 1 d P . .
O3W O -0.3638(9) 0.1153(8) 0.0439(8) 0.100(5) Uiso 0.50 1 d P . .
O4W O -0.5148(7) -0.3019(6) 0.4616(7) 0.080(5) Uani 0.50 1 d P . .
O5W O -0.4833(6) -0.3409(4) 0.2513(7) 0.074(4) Uani 0.50 1 d P . .
O6W O -0.4338(13) -0.1027(10) 0.0127(10) 0.139(7) Uiso 0.50 1 d P . .
O7W O -0.5160(11) -0.1894(9) 0.1594(9) 0.122(6) Uiso 0.50 1 d P . .
O8W O -0.4770(14) -0.4250(12) 0.3435(12) 0.068(7) Uiso 0.25 1 d P . .
O9W O -0.3524(11) -0.0535(9) 0.1139(9) 0.125(6) Uiso 0.50 1 d P . .
O10W O -0.8717(10) -0.5197(8) 0.0861(8) 0.113(6) Uiso 0.50 1 d P . .
O11W O -0.5530(16) -0.3135(12) 0.3685(13) 0.078(7) Uiso 0.25 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
Si1 O22 1.556(9) . ?
Si1 O22 1.556(9) 5_445 ?
Si1 O21 1.613(8) 5_445 ?
Si1 O21 1.613(8) . ?
Si1 O19 1.654(10) . ?
Si1 O19 1.654(10) 5_445 ?
Si1 O20 1.757(12) . ?
Si1 O20 1.757(12) 5_445 ?
W1 O1 1.678(7) . ?
W1 O10 1.875(6) . ?
W1 O7 1.880(7) . ?
W1 O8 1.902(7) . ?
W1 O9 1.927(7) . ?
W1 O19 2.320(9) . ?
W1 O22 2.384(8) 5_445 ?
W2 O2 1.692(5) . ?
W2 O12 1.815(6) . ?
W2 O13 1.873(6) . ?
W2 O11 1.881(6) . ?
W2 O14 2.028(6) . ?
W2 O20 2.343(10) . ?
W2 K1 4.100(10) 6 ?
W3 O3 1.691(6) . ?
W3 O12 1.854(6) . ?
W3 O16 1.887(6) . ?
W3 O10 1.904(6) . ?
W3 O15 1.976(7) . ?
W3 O20 2.323(10) . ?
W4 O4 1.688(7) . ?
W4 O9 1.834(7) . ?
W4 O18 1.871(6) 5_445 ?
W4 O17 1.883(8) . ?
W4 O13 1.919(6) . ?
W4 O19 2.316(9) . ?
W4 O21 2.341(8) 5_445 ?
W5 O5 1.740(7) . ?
W5 O16 1.896(6) 5_445 ?
W5 O11 1.895(6) . ?
W5 O7 1.922(6) 5_445 ?
W5 O17 1.928(7) . ?
W5 O21 2.284(9) 5_445 ?
W5 O22 2.330(8) . ?
W5 K2 4.053(17) 3_445 ?
W6 O6 1.685(6) . ?
W6 O8 1.896(7) 5_445 ?
W6 O18 1.922(7) . ?
W6 O15 2.043(7) . ?
W6 O14 2.022(6) . ?
W6 O20 2.326(10) . ?
O2 K1 2.822(11) 6 ?
O5 K2 3.175(18) 3_445 ?
O7 Ru5 1.922(6) 5_445 ?
O7 W5 1.922(6) 5_445 ?
O7 K2 3.17(2) 7 ?
O8 Ru6 1.896(7) 5_445 ?
O8 W6 1.896(7) 5_445 ?
O16 Ru5 1.896(6) 5_445 ?
O16 W5 1.896(6) 5_445 ?
O18 Ru4 1.871(6) 5_445 ?
O18 W4 1.871(6) 5_445 ?
O19 O22 1.735(13) 5_445 ?
O19 O21 1.769(13) 5_445 ?
O21 O22 1.718(12) 5_445 ?
O21 O19 1.769(13) 5_445 ?
O21 Ru5 2.284(9) 5_445 ?
O21 W5 2.284(9) 5_445 ?
O21 W4 2.341(8) 5_445 ?
O21 Ru4 2.341(8) 5_445 ?
O22 O21 1.718(12) 5_445 ?
O22 O19 1.735(13) 5_445 ?
O22 W1 2.384(8) 5_445 ?
O22 Ru1 2.384(8) 5_445 ?
Cu1 N1 2.019(4) . ?
Cu1 N1 2.019(4) 2_335 ?
Cu1 N4 2.038(6) 7_545 ?
Cu1 N3 2.040(6) . ?
Cu2 N6 2.018(7) . ?
Cu2 N5 2.037(7) 7_556 ?
Cu2 N2 2.046(5) 2_345 ?
Cu2 N2 2.046(5) . ?
N1 C5 1.317(8) . ?
N1 C1 1.339(8) . ?
N2 C10 1.299(9) . ?
N2 C6 1.298(9) . ?
N3 C11 1.330(6) . ?
N3 C11 1.330(6) 2_335 ?
N4 C16 1.350(7) . ?
N4 C16 1.350(7) 2_335 ?
N4 Cu1 2.038(6) 7_546 ?
N5 C17 1.349(8) 2_345 ?
N5 C17 1.349(8) . ?
N5 Cu2 2.037(7) 7 ?
N6 C22 1.326(9) . ?
N6 C22 1.326(9) 2_345 ?
C1 C2 1.371(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.370(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(8) . ?
C3 C8 1.502(7) . ?
C4 C5 1.390(8) . ?
C4 K2 3.386(17) 3_445 ?
C4 H4A 0.9300 . ?
C5 K2 3.401(17) 3_445 ?
C5 H5A 0.9300 . ?
C6 C7 1.384(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.367(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.391(9) . ?
C9 C10 1.393(9) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.373(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.390(7) . ?
C12 H12A 0.9300 . ?
C13 C12 1.390(7) 2_335 ?
C13 C14 1.523(10) . ?
C14 C15 1.383(7) 2_335 ?
C14 C15 1.383(7) . ?
C15 C16 1.346(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.370(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.393(7) . ?
C18 H18A 0.9300 . ?
C19 C18 1.393(7) 2_345 ?
C19 C20 1.515(11) . ?
C20 C21 1.383(8) 2_345 ?
C20 C21 1.383(8) . ?
C21 C22 1.398(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
K1 O10W 2.71(2) 6_665 ?
K1 O3W 2.77(2) . ?
K1 O2 2.822(11) 6_665 ?
K1 O7W 3.24(2) 5_455 ?
K1 W2 4.100(10) 6_665 ?
K1 K2 4.42(2) 5_455 ?
K2 O7W 2.68(3) . ?
K2 O9W 2.91(3) . ?
K2 O5 3.175(18) 3_455 ?
K2 O7 3.17(2) 7_556 ?
K2 C4 3.386(17) 3_455 ?
K2 C5 3.401(17) 3_455 ?
K2 Ru5 4.053(17) 3_455 ?
K2 W5 4.053(17) 3_455 ?
K2 K1 4.42(2) 5_455 ?
O7W K1 3.24(2) 5_455 ?
O10W K1 2.71(2) 6 ?

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
O22 Si1 O22 180.0(6) . 5_445 ?
O22 Si1 O21 65.6(4) . 5_445 ?
O22 Si1 O21 114.4(4) 5_445 5_445 ?
O22 Si1 O21 114.4(4) . . ?
O22 Si1 O21 65.6(4) 5_445 . ?
O21 Si1 O21 180.0(6) 5_445 . ?
O22 Si1 O19 114.7(4) . . ?
O22 Si1 O19 65.3(4) 5_445 . ?
O21 Si1 O19 65.6(4) 5_445 . ?
O21 Si1 O19 114.4(4) . . ?
O22 Si1 O19 65.3(4) . 5_445 ?
O22 Si1 O19 114.7(4) 5_445 5_445 ?
O21 Si1 O19 114.4(4) 5_445 5_445 ?
O21 Si1 O19 65.6(4) . 5_445 ?
O19 Si1 O19 180.0(2) . 5_445 ?
O22 Si1 O20 104.3(4) . . ?
O22 Si1 O20 75.7(4) 5_445 . ?
O21 Si1 O20 76.3(4) 5_445 . ?
O21 Si1 O20 103.7(4) . . ?
O19 Si1 O20 103.4(5) . . ?
O19 Si1 O20 76.6(5) 5_445 . ?
O22 Si1 O20 75.7(4) . 5_445 ?
O22 Si1 O20 104.3(4) 5_445 5_445 ?
O21 Si1 O20 103.7(4) 5_445 5_445 ?
O21 Si1 O20 76.3(4) . 5_445 ?
O19 Si1 O20 76.6(5) . 5_445 ?
O19 Si1 O20 103.4(5) 5_445 5_445 ?
O20 Si1 O20 180.0(6) . 5_445 ?
O1 W1 O10 103.5(3) . . ?
O1 W1 O7 99.0(3) . . ?
O10 W1 O7 90.7(3) . . ?
O1 W1 O8 100.4(3) . . ?
O10 W1 O8 156.1(3) . . ?
O7 W1 O8 84.5(3) . . ?
O1 W1 O9 103.7(3) . . ?
O10 W1 O9 88.0(3) . . ?
O7 W1 O9 157.0(3) . . ?
O8 W1 O9 87.4(3) . . ?
O1 W1 O19 157.2(3) . . ?
O10 W1 O19 91.4(3) . . ?
O7 W1 O19 97.9(3) . . ?
O8 W1 O19 66.3(3) . . ?
O9 W1 O19 59.1(3) . . ?
O1 W1 O22 159.4(3) . 5_445 ?
O10 W1 O22 66.5(3) . 5_445 ?
O7 W1 O22 64.4(3) . 5_445 ?
O8 W1 O22 90.4(3) . 5_445 ?
O9 W1 O22 94.2(3) . 5_445 ?
O19 W1 O22 43.3(3) . 5_445 ?
O2 W2 O12 106.7(3) . . ?
O2 W2 O13 102.4(3) . . ?
O12 W2 O13 85.5(3) . . ?
O2 W2 O11 101.3(3) . . ?
O12 W2 O11 151.9(3) . . ?
O13 W2 O11 87.4(3) . . ?
O2 W2 O14 91.1(3) . . ?
O12 W2 O14 87.6(3) . . ?
O13 W2 O14 166.2(3) . . ?
O11 W2 O14 93.2(3) . . ?
O2 W2 O20 154.1(3) . . ?
O12 W2 O20 57.4(3) . . ?
O13 W2 O20 96.9(3) . . ?
O11 W2 O20 96.8(3) . . ?
O14 W2 O20 69.4(3) . . ?
O2 W2 K1 32.4(3) . 6 ?
O12 W2 K1 83.7(3) . 6 ?
O13 W2 K1 123.7(3) . 6 ?
O11 W2 K1 122.4(3) . 6 ?
O14 W2 K1 67.2(3) . 6 ?
O20 W2 K1 121.6(4) . 6 ?
O3 W3 O12 105.1(3) . . ?
O3 W3 O16 103.3(3) . . ?
O12 W3 O16 151.3(3) . . ?
O3 W3 O10 101.6(3) . . ?
O12 W3 O10 83.2(3) . . ?
O16 W3 O10 86.8(3) . . ?
O3 W3 O15 91.4(3) . . ?
O12 W3 O15 89.2(3) . . ?
O16 W3 O15 94.5(3) . . ?
O10 W3 O15 166.3(3) . . ?
O3 W3 O20 153.7(3) . . ?
O12 W3 O20 57.4(3) . . ?
O16 W3 O20 97.1(3) . . ?
O10 W3 O20 95.8(3) . . ?
O15 W3 O20 70.5(3) . . ?
O4 W4 O9 100.8(3) . . ?
O4 W4 O18 102.4(3) . 5_445 ?
O9 W4 O18 87.8(3) . 5_445 ?
O4 W4 O17 100.2(3) . . ?
O9 W4 O17 158.8(3) . . ?
O18 W4 O17 89.7(3) 5_445 . ?
O4 W4 O13 99.1(3) . . ?
O9 W4 O13 85.7(3) . . ?
O18 W4 O13 158.4(3) 5_445 . ?
O17 W4 O13 89.0(3) . . ?
O4 W4 O19 157.9(3) . . ?
O9 W4 O19 60.2(3) . . ?
O18 W4 O19 67.8(3) 5_445 . ?
O17 W4 O19 99.5(3) . . ?
O13 W4 O19 91.1(3) . . ?
O4 W4 O21 157.1(3) . 5_445 ?
O9 W4 O21 96.0(3) . 5_445 ?
O18 W4 O21 93.6(3) 5_445 5_445 ?
O17 W4 O21 63.2(3) . 5_445 ?
O13 W4 O21 66.6(3) . 5_445 ?
O19 W4 O21 44.6(3) . 5_445 ?
O5 W5 O16 98.5(3) . 5_445 ?
O5 W5 O11 101.1(3) . . ?
O16 W5 O11 160.4(3) 5_445 . ?
O5 W5 O7 97.9(4) . 5_445 ?
O16 W5 O7 88.8(3) 5_445 5_445 ?
O11 W5 O7 90.2(3) . 5_445 ?
O5 W5 O17 99.1(4) . . ?
O16 W5 O17 87.4(3) 5_445 . ?
O11 W5 O17 87.9(3) . . ?
O7 W5 O17 163.0(3) 5_445 . ?
O5 W5 O21 159.2(4) . 5_445 ?
O16 W5 O21 92.7(3) 5_445 5_445 ?
O11 W5 O21 68.2(3) . 5_445 ?
O7 W5 O21 99.8(3) 5_445 5_445 ?
O17 W5 O21 63.8(3) . 5_445 ?
O5 W5 O22 156.9(4) . . ?
O16 W5 O22 67.2(3) 5_445 . ?
O11 W5 O22 94.7(3) . . ?
O7 W5 O22 65.0(3) 5_445 . ?
O17 W5 O22 98.3(3) . . ?
O21 W5 O22 43.7(3) 5_445 . ?
O5 W5 K2 48.4(4) . 3_445 ?
O16 W5 K2 99.6(3) 5_445 3_445 ?
O11 W5 K2 94.7(3) . 3_445 ?
O7 W5 K2 49.8(3) 5_445 3_445 ?
O17 W5 K2 147.3(3) . 3_445 ?
O21 W5 K2 146.4(3) 5_445 3_445 ?
O22 W5 K2 114.0(3) . 3_445 ?
O6 W6 O8 102.0(3) . 5_445 ?
O6 W6 O18 100.8(3) . . ?
O8 W6 O18 87.9(3) 5_445 . ?
O6 W6 O15 91.6(3) . . ?
O8 W6 O15 166.1(3) 5_445 . ?
O18 W6 O15 92.5(3) . . ?
O6 W6 O14 90.9(3) . . ?
O8 W6 O14 94.2(3) 5_445 . ?
O18 W6 O14 167.4(3) . . ?
O15 W6 O14 82.6(3) . . ?
O6 W6 O20 154.0(3) . . ?
O8 W6 O20 96.8(3) 5_445 . ?
O18 W6 O20 97.7(3) . . ?
O15 W6 O20 69.3(3) . . ?
O14 W6 O20 69.8(3) . . ?
W2 O2 K1 128.8(4) . 6 ?
W5 O5 K2 107.4(5) . 3_445 ?
W1 O7 Ru5 133.7(4) . 5_445 ?
W1 O7 W5 133.7(4) . 5_445 ?
Ru5 O7 W5 0.000(19) 5_445 5_445 ?
W1 O7 K2 120.1(4) . 7 ?
Ru5 O7 K2 102.7(4) 5_445 7 ?
W5 O7 K2 102.7(4) 5_445 7 ?
W1 O8 Ru6 138.5(4) . 5_445 ?
W1 O8 W6 138.5(4) . 5_445 ?
Ru6 O8 W6 0.00(3) 5_445 5_445 ?
W4 O9 W1 140.4(4) . . ?
W1 O10 W3 139.3(4) . . ?
W2 O11 W5 137.3(4) . . ?
W2 O12 W3 146.1(4) . . ?
W2 O13 W4 138.6(3) . . ?
W6 O14 W2 121.7(4) . . ?
W3 O15 W6 121.7(4) . . ?
W3 O16 Ru5 138.2(4) . 5_445 ?
W3 O16 W5 138.2(4) . 5_445 ?
Ru5 O16 W5 0.000(19) 5_445 5_445 ?
W4 O17 W5 133.8(4) . . ?
Ru4 O18 W4 0.00(2) 5_445 5_445 ?
Ru4 O18 W6 137.1(4) 5_445 . ?
W4 O18 W6 137.1(4) 5_445 . ?
Si1 O19 O22 54.6(4) . 5_445 ?
Si1 O19 O21 56.1(4) . 5_445 ?
O22 O19 O21 99.0(6) 5_445 5_445 ?
Si1 O19 W4 124.6(5) . . ?
O22 O19 W4 144.4(6) 5_445 . ?
O21 O19 W4 68.4(4) 5_445 . ?
Si1 O19 W1 124.9(5) . . ?
O22 O19 W1 70.3(4) 5_445 . ?
O21 O19 W1 143.4(6) 5_445 . ?
W4 O19 W1 99.5(4) . . ?
Si1 O20 W3 119.3(5) . . ?
Si1 O20 W6 119.3(5) . . ?
W3 O20 W6 98.1(4) . . ?
Si1 O20 W2 119.4(5) . . ?
W3 O20 W2 97.6(4) . . ?
W6 O20 W2 98.5(4) . . ?
Si1 O21 O22 55.6(4) . 5_445 ?
Si1 O21 O19 58.3(4) . 5_445 ?
O22 O21 O19 101.6(6) 5_445 5_445 ?
Si1 O21 Ru5 125.1(4) . 5_445 ?
O22 O21 Ru5 69.6(4) 5_445 5_445 ?
O19 O21 Ru5 144.3(6) 5_445 5_445 ?
Si1 O21 W5 125.1(4) . 5_445 ?
O22 O21 W5 69.6(4) 5_445 5_445 ?
O19 O21 W5 144.3(6) 5_445 5_445 ?
Ru5 O21 W5 0.000(17) 5_445 5_445 ?
Si1 O21 W4 125.2(5) . 5_445 ?
O22 O21 W4 142.5(6) 5_445 5_445 ?
O19 O21 W4 66.9(4) 5_445 5_445 ?
Ru5 O21 W4 98.5(3) 5_445 5_445 ?
W5 O21 W4 98.5(3) 5_445 5_445 ?
Si1 O21 Ru4 125.2(5) . 5_445 ?
O22 O21 Ru4 142.5(6) 5_445 5_445 ?
O19 O21 Ru4 66.9(4) 5_445 5_445 ?
Ru5 O21 Ru4 98.5(3) 5_445 5_445 ?
W5 O21 Ru4 98.5(3) 5_445 5_445 ?
W4 O21 Ru4 0.000(17) 5_445 5_445 ?
Si1 O22 O21 58.8(4) . 5_445 ?
Si1 O22 O19 60.1(4) . 5_445 ?
O21 O22 O19 105.4(6) 5_445 5_445 ?
Si1 O22 W5 125.5(5) . . ?
O21 O22 W5 66.7(4) 5_445 . ?
O19 O22 W5 140.6(6) 5_445 . ?
Si1 O22 W1 126.5(5) . 5_445 ?
O21 O22 W1 142.4(5) 5_445 5_445 ?
O19 O22 W1 66.4(4) 5_445 5_445 ?
W5 O22 W1 95.8(3) . 5_445 ?
Si1 O22 Ru1 126.5(5) . 5_445 ?
O21 O22 Ru1 142.4(5) 5_445 5_445 ?
O19 O22 Ru1 66.4(4) 5_445 5_445 ?
W5 O22 Ru1 95.8(3) . 5_445 ?
W1 O22 Ru1 0.000(14) 5_445 5_445 ?
N1 Cu1 N1 179.5(2) . 2_335 ?
N1 Cu1 N4 90.24(12) . 7_545 ?
N1 Cu1 N4 90.24(12) 2_335 7_545 ?
N1 Cu1 N3 89.76(12) . . ?
N1 Cu1 N3 89.76(12) 2_335 . ?
N4 Cu1 N3 180.000(1) 7_545 . ?
N6 Cu2 N5 180.0 . 7_556 ?
N6 Cu2 N2 88.52(13) . 2_345 ?
N5 Cu2 N2 91.48(13) 7_556 2_345 ?
N6 Cu2 N2 88.52(13) . . ?
N5 Cu2 N2 91.48(13) 7_556 . ?
N2 Cu2 N2 177.0(3) 2_345 . ?
C5 N1 C1 118.1(5) . . ?
C5 N1 Cu1 120.5(4) . . ?
C1 N1 Cu1 121.4(4) . . ?
C10 N2 C6 118.0(5) . . ?
C10 N2 Cu2 120.4(4) . . ?
C6 N2 Cu2 121.4(4) . . ?
C11 N3 C11 117.9(7) . 2_335 ?
C11 N3 Cu1 121.0(3) . . ?
C11 N3 Cu1 121.0(3) 2_335 . ?
C16 N4 C16 117.2(6) . 2_335 ?
C16 N4 Cu1 121.4(3) . 7_546 ?
C16 N4 Cu1 121.4(3) 2_335 7_546 ?
C17 N5 C17 118.5(7) 2_345 . ?
C17 N5 Cu2 120.8(4) 2_345 7 ?
C17 N5 Cu2 120.8(4) . 7 ?
C22 N6 C22 117.8(8) . 2_345 ?
C22 N6 Cu2 121.1(4) . . ?
C22 N6 Cu2 121.1(4) 2_345 . ?
N1 C1 C2 122.1(6) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 120.9(6) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 116.3(5) . . ?
C4 C3 C8 122.1(5) . . ?
C2 C3 C8 121.6(5) . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 K2 105.4(5) . 3_445 ?
C5 C4 K2 78.8(5) . 3_445 ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
K2 C4 H4A 85.9 3_445 . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 K2 104.0(5) . 3_445 ?
C4 C5 K2 77.6(5) . 3_445 ?
N1 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
K2 C5 H5A 88.4 3_445 . ?
N2 C6 C7 123.9(7) . . ?
N2 C6 H6A 118.1 . . ?
C7 C6 H6A 118.1 . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
C7 C8 C9 117.9(5) . . ?
C7 C8 C3 122.6(5) . . ?
C9 C8 C3 119.5(5) . . ?
C8 C9 C10 117.7(6) . . ?
C8 C9 H9A 121.2 . . ?
C10 C9 H9A 121.2 . . ?
N2 C10 C9 123.8(7) . . ?
N2 C10 H10A 118.1 . . ?
C9 C10 H10A 118.1 . . ?
N3 C11 C12 123.1(5) . . ?
N3 C11 H11A 118.4 . . ?
C12 C11 H11A 118.4 . . ?
C11 C12 C13 119.1(5) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C12 C13 C12 117.7(7) 2_335 . ?
C12 C13 C14 121.2(3) 2_335 . ?
C12 C13 C14 121.2(3) . . ?
C15 C14 C15 117.8(7) 2_335 . ?
C15 C14 C13 121.1(4) 2_335 . ?
C15 C14 C13 121.1(4) . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 N4 122.7(6) . . ?
C15 C16 H16A 118.7 . . ?
N4 C16 H16A 118.7 . . ?
N5 C17 C18 122.2(6) . . ?
N5 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C18 C19 C18 118.2(7) . 2_345 ?
C18 C19 C20 120.9(4) . . ?
C18 C19 C20 120.9(4) 2_345 . ?
C21 C20 C21 117.9(8) 2_345 . ?
C21 C20 C19 121.1(4) 2_345 . ?
C21 C20 C19 121.1(4) . . ?
C20 C21 C22 119.0(7) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
N6 C22 C21 123.1(7) . . ?
N6 C22 H22A 118.4 . . ?
C21 C22 H22A 118.4 . . ?
O10W K1 O3W 99.0(7) 6_665 . ?
O10W K1 O2 88.9(5) 6_665 6_665 ?
O3W K1 O2 97.6(5) . 6_665 ?
O10W K1 O7W 126.3(7) 6_665 5_455 ?
O3W K1 O7W 122.3(7) . 5_455 ?
O2 K1 O7W 114.8(6) 6_665 5_455 ?
O10W K1 W2 78.5(5) 6_665 6_665 ?
O3W K1 W2 83.9(4) . 6_665 ?
O2 K1 W2 18.76(15) 6_665 6_665 ?
O7W K1 W2 133.5(5) 5_455 6_665 ?
O10W K1 K2 89.5(6) 6_665 5_455 ?
O3W K1 K2 137.5(5) . 5_455 ?
O2 K1 K2 124.3(5) 6_665 5_455 ?
O7W K1 K2 37.0(4) 5_455 5_455 ?
W2 K1 K2 138.5(4) 6_665 5_455 ?
O7W K2 O9W 101.3(8) . . ?
O7W K2 O5 127.4(7) . 3_455 ?
O9W K2 O5 99.7(6) . 3_455 ?
O7W K2 O7 121.4(7) . 7_556 ?
O9W K2 O7 137.0(7) . 7_556 ?
O5 K2 O7 51.6(3) 3_455 7_556 ?
O7W K2 C4 146.8(7) . 3_455 ?
O9W K2 C4 85.9(6) . 3_455 ?
O5 K2 C4 82.2(4) 3_455 3_455 ?
O7 K2 C4 61.6(4) 7_556 3_455 ?
O7W K2 C5 123.3(7) . 3_455 ?
O9W K2 C5 95.1(6) . 3_455 ?
O5 K2 C5 102.0(5) 3_455 3_455 ?
O7 K2 C5 66.6(4) 7_556 3_455 ?
C4 K2 C5 23.63(17) 3_455 3_455 ?
O7W K2 Ru5 130.7(6) . 3_455 ?
O9W K2 Ru5 117.6(6) . 3_455 ?
O5 K2 Ru5 24.19(19) 3_455 3_455 ?
O7 K2 Ru5 27.55(18) 7_556 3_455 ?
C4 K2 Ru5 69.3(3) 3_455 3_455 ?
C5 K2 Ru5 83.9(4) 3_455 3_455 ?
O7W K2 W5 130.7(6) . 3_455 ?
O9W K2 W5 117.6(6) . 3_455 ?
O5 K2 W5 24.19(19) 3_455 3_455 ?
O7 K2 W5 27.55(18) 7_556 3_455 ?
C4 K2 W5 69.3(3) 3_455 3_455 ?
C5 K2 W5 83.9(4) 3_455 3_455 ?
Ru5 K2 W5 0.000(11) 3_455 3_455 ?
O7W K2 K1 46.8(5) . 5_455 ?
O9W K2 K1 83.1(6) . 5_455 ?
O5 K2 K1 89.4(4) 3_455 5_455 ?
O7 K2 K1 121.9(5) 7_556 5_455 ?
C4 K2 K1 164.7(5) 3_455 5_455 ?
C5 K2 K1 168.7(5) 3_455 5_455 ?
Ru5 K2 K1 106.9(4) 3_455 5_455 ?
W5 K2 K1 106.9(4) 3_455 5_455 ?
K2 O7W K1 96.2(7) . 5_455 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         5.265
_refine_diff_density_min         -4.627
_refine_diff_density_rms         0.391
_database_code_depnum_ccdc_archive 'CCDC 997029'
