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

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#                                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
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data_compound-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H70 Cu6 N12 O88 P2 W22'
_chemical_formula_weight         6543

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'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   25.202(5)
_cell_length_b                   13.227(5)
_cell_length_c                   21.533(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 123.633(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5976(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4687
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.74

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5588
_exptl_absorpt_coefficient_mu    22.232
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_T_max  0.069
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'

_exptl_special_details           
; 
 During the refinement compound 1, the restraint command 'ISOR' was used to refine the non-H atoms with ADP problems.
These atoms are as follows: C2 C9 C10. The W1 and Cu2 atoms were constrained by EADP and EXYZ command, because of the site-occupancy disorder.
The free water molecules were highly disordered and could not be modeled properly, thus the SQUEEZE routine of PLATON was applied to remove 
the contributions to the scattering from the solvent molecules. The reported refinements are of the guest-free structures using the *.hkp files produced via the SQUEEZE routine.
There are at least 10 solvent water molecules in the crystal structure of 1. These water molecules were directly included in the final molecular formula based on the elemental analysis and SQUEEZE analyses.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            17534
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.14
_diffrn_reflns_theta_max         26.80
_reflns_number_total             6670
_reflns_number_gt                4963
_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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6615
_refine_ls_number_parameters     366
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_restrained_S_all      0.836
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.052 741.7 204.0
2 0.000 0.500 -0.019 741.7 204.0
_platon_squeeze_details          
;
The free water molecules were highly disordered and could not be modeled properly, thus the SQUEEZE routine of PLATON was applied to remove the contributions to the scattering from the solvent molecules. The reported refinements are of the guest-free structures using the *.hkp files produced via the SQUEEZE routine. 
;

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
Cu1 Cu 0.57547(4) 0.37748(8) 0.01179(5) 0.0552(3) Uani 1 1 d . . .
Cu2 Cu 0.922162(17) -0.13335(3) 0.41452(2) 0.03010(10) Uani 0.50 1 d P . .
P1 P 0.79973(8) 0.0000 0.25969(10) 0.0181(5) Uani 1 2 d S . .
O1 O 0.8371(2) 0.0000 0.2251(3) 0.0281(14) Uani 1 2 d S . .
O2 O 0.81510(17) 0.0939(3) 0.3071(2) 0.0257(10) Uani 1 1 d . . .
O3 O 0.7292(2) 0.0000 0.1977(3) 0.0277(15) Uani 1 2 d S . .
O4 O 0.8336(2) 0.2205(3) 0.2079(3) 0.0453(14) Uani 1 1 d . . .
O5 O 0.8373(3) 0.2101(5) 0.0799(3) 0.0707(18) Uani 1 1 d . . .
O6 O 0.9197(2) 0.0989(4) 0.2098(3) 0.0454(13) Uani 1 1 d . . .
O7 O 0.9508(2) -0.1001(4) 0.3495(2) 0.0391(13) Uani 1 1 d . . .
O8 O 0.7213(2) 0.2175(4) 0.1829(2) 0.0443(14) Uani 1 1 d . . .
O9 O 0.7439(2) 0.1208(3) 0.0964(2) 0.0404(14) Uani 1 1 d . . .
O10 O 0.6226(2) 0.0990(4) 0.1438(2) 0.0458(14) Uani 1 1 d . . .
O11 O 0.7843(3) 0.0000 0.4054(3) 0.0371(18) Uani 1 2 d S . .
O12 O 0.7488(2) -0.1865(6) 0.4343(3) 0.078(2) Uani 1 1 d . . .
O13 O 1.0000 -0.1894(5) 0.5000 0.059(2) Uani 1 2 d S . .
O14 O 0.8854(2) -0.2603(3) 0.3531(2) 0.0405(14) Uani 1 1 d . . .
O15 O 0.6449(3) 0.0000 0.0542(3) 0.0374(18) Uani 1 2 d S . .
O16 O 1.0307(3) 0.0000 0.3191(4) 0.065(2) Uani 1 2 d S . .
O17 O 0.6220(2) 0.2082(4) 0.0324(3) 0.0563(18) Uani 1 1 d . . .
O18 O 0.9305(3) 0.0000 0.4422(3) 0.0336(17) Uani 1 2 d S . .
O19 O 0.8627(2) -0.1625(4) 0.4439(2) 0.0380(13) Uani 1 1 d . . .
O20 O 0.7952(3) 0.3943(4) 0.2486(3) 0.076(3) Uani 1 1 d . . .
O21 O 0.69338(19) -0.0977(4) 0.2920(2) 0.0494(15) Uani 1 1 d . . .
O22 O 0.5767(3) 0.0000 0.2211(4) 0.074(3) Uani 1 2 d S . .
O23 O 0.8253(3) 0.0000 0.0942(4) 0.0487(19) Uani 1 2 d S . .
O24 O 0.7671(2) -0.2583(4) 0.3247(3) 0.0525(16) Uani 1 1 d . . .
W1 W 0.922162(17) -0.13335(3) 0.41452(2) 0.03010(10) Uani 0.50 1 d P . .
W2 W 0.775678(13) -0.14086(3) 0.382086(15) 0.04460(9) Uani 1 1 d . . .
W3 W 0.643544(17) 0.0000 0.22060(2) 0.04650(13) Uani 1 2 d S . .
W4 W 0.804594(14) 0.26781(2) 0.267699(15) 0.04408(10) Uani 1 1 d . . .
W5 W 0.672396(13) 0.12932(2) 0.104120(15) 0.03715(8) Uani 1 1 d . . .
W6 W 0.833365(14) 0.12848(2) 0.138951(16) 0.04144(8) Uani 1 1 d . . .
W7 W 0.954280(16) 0.0000 0.29276(2) 0.03549(10) Uani 1 2 d S . .
C1 C 0.4213(3) 0.3465(7) -0.2060(4) 0.051(2) Uani 1 1 d . . .
C2 C 0.3855(5) 0.2820(11) -0.3956(6) 0.107(4) Uani 1 1 d U . .
H2A H 0.3408 0.2636 -0.4252 0.161 Uiso 1 1 calc R . .
H2B H 0.3888 0.3530 -0.4042 0.161 Uiso 1 1 calc R . .
C3 C 0.3888(4) 0.3409(10) -0.2865(5) 0.087(4) Uani 1 1 d . . .
H3A H 0.3439 0.3283 -0.3085 0.130 Uiso 1 1 calc R . .
H3B H 0.3926 0.4057 -0.3048 0.130 Uiso 1 1 calc R . .
C4 C 0.3948(4) 0.3494(8) -0.1667(5) 0.067(3) Uani 1 1 d . . .
H4 H 0.3512 0.3448 -0.1879 0.100 Uiso 1 1 calc R . .
C5 C 0.7130(3) 0.4218(7) 0.0684(4) 0.056(2) Uani 1 1 d . . .
H5 H 0.7259 0.3547 0.0738 0.084 Uiso 1 1 calc R . .
C6 C 0.4842(3) 0.3588(8) -0.1548(5) 0.068(3) Uani 1 1 d . . .
H6 H 0.5149 0.3616 -0.1659 0.102 Uiso 1 1 calc R . .
C7 C 0.7522(4) 0.5000 0.0858(5) 0.040(3) Uani 1 2 d S . .
H7 H 0.7956 0.5000 0.1051 0.048 Uiso 1 2 calc SR . .
C9 C 0.4178(7) 0.2252(14) -0.4189(8) 0.154(5) Uani 1 1 d U . .
H9A H 0.3989 0.2360 -0.4712 0.231 Uiso 1 1 calc R . .
H9B H 0.4150 0.1548 -0.4101 0.231 Uiso 1 1 calc R . .
H9C H 0.4617 0.2454 -0.3915 0.231 Uiso 1 1 calc R . .
C10 C 0.4132(5) 0.2651(10) -0.3096(6) 0.104(4) Uani 1 1 d U . .
H10A H 0.4007 0.1990 -0.3024 0.156 Uiso 1 1 calc R . .
H10B H 0.4594 0.2683 -0.2805 0.156 Uiso 1 1 calc R . .
N1 N 0.4372(3) 0.3595(5) -0.0954(3) 0.0483(18) Uani 1 1 d . . .
N2 N 0.4964(3) 0.3665(5) -0.0867(3) 0.0473(18) Uani 1 1 d . . .
N3 N 0.6548(2) 0.4489(5) 0.0432(3) 0.0395(15) 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
Cu1 N2 1.952(5) . ?
Cu1 N3 1.961(6) . ?
Cu1 N1 2.008(7) 2_655 ?
Cu2 O18 1.836(2) . ?
Cu2 O7 1.948(5) . ?
Cu2 O13 1.946(3) . ?
Cu2 O19 1.961(5) . ?
Cu2 O14 2.018(4) . ?
P1 O1 1.490(7) . ?
P1 O2 1.516(4) . ?
P1 O2 1.516(4) 6 ?
P1 O3 1.520(5) . ?
O1 W7 2.464(5) . ?
O1 W6 2.479(5) 6 ?
O1 W6 2.479(5) . ?
O2 W2 2.399(5) 6 ?
O2 W4 2.415(4) . ?
O2 W1 2.447(3) 6 ?
O3 W5 2.416(4) 6 ?
O3 W5 2.416(4) . ?
O3 W3 2.468(6) . ?
O4 W4 1.905(6) . ?
O4 W6 1.918(5) . ?
O5 W6 1.712(6) . ?
O6 W6 1.881(4) . ?
O6 W7 1.984(5) . ?
O7 W7 1.836(5) . ?
O8 W5 1.855(4) . ?
O8 W4 1.984(4) . ?
O9 W6 1.909(5) . ?
O9 W5 1.902(5) . ?
O10 W5 1.910(6) . ?
O10 W3 1.941(5) . ?
O11 W2 1.9105(15) 6 ?
O11 W2 1.9105(15) . ?
O12 W2 1.713(6) . ?
O13 W1 1.946(3) 2_756 ?
O13 Cu2 1.946(3) 2_756 ?
O14 W4 1.841(4) 6 ?
O15 W5 1.933(3) . ?
O15 W5 1.933(3) 6 ?
O16 W7 1.679(6) . ?
O17 W5 1.708(5) . ?
O18 W1 1.836(2) 6 ?
O18 Cu2 1.836(2) 6 ?
O19 W2 1.852(4) . ?
O20 W4 1.708(5) . ?
O21 W3 1.864(5) . ?
O21 W2 1.983(4) . ?
O22 W3 1.690(8) . ?
O23 W6 1.908(3) . ?
O23 W6 1.908(3) 6 ?
O24 W2 1.921(6) . ?
O24 W4 1.923(6) 6 ?
W2 O2 2.399(5) 6 ?
W3 O21 1.864(5) 6 ?
W3 O10 1.941(5) 6 ?
W4 O14 1.841(4) 6 ?
W4 O24 1.923(6) 6 ?
W7 O7 1.836(5) 6 ?
W7 O6 1.984(5) 6 ?
C1 C4 1.337(12) . ?
C1 C6 1.348(9) . ?
C1 C3 1.452(12) . ?
C2 C9 1.39(2) . ?
C2 C10 1.592(16) . ?
C3 C10 1.404(17) . ?
C4 N1 1.305(10) . ?
C5 N3 1.301(9) . ?
C5 C7 1.334(10) . ?
C5 C5 2.070(19) 6_565 ?
C6 N2 1.325(11) . ?
C7 C5 1.334(10) 6_565 ?
N1 N2 1.400(9) . ?
N1 Cu1 2.008(7) 2_655 ?
N3 N3 1.352(12) 6_565 ?

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
N2 Cu1 N3 130.0(3) . . ?
N2 Cu1 N1 113.1(3) . 2_655 ?
N3 Cu1 N1 112.7(2) . 2_655 ?
O18 Cu2 O7 89.7(3) . . ?
O18 Cu2 O13 100.7(2) . . ?
O7 Cu2 O13 100.69(12) . . ?
O18 Cu2 O19 93.2(3) . . ?
O7 Cu2 O19 158.44(16) . . ?
O13 Cu2 O19 99.77(13) . . ?
O18 Cu2 O14 160.2(2) . . ?
O7 Cu2 O14 86.3(2) . . ?
O13 Cu2 O14 99.2(2) . . ?
O19 Cu2 O14 83.8(2) . . ?
O1 P1 O2 109.9(2) . . ?
O1 P1 O2 109.9(2) . 6 ?
O2 P1 O2 110.0(3) . 6 ?
O1 P1 O3 108.4(3) . . ?
O2 P1 O3 109.3(2) . . ?
O2 P1 O3 109.3(2) 6 . ?
P1 O1 W7 126.0(3) . . ?
P1 O1 W6 126.97(17) . 6 ?
W7 O1 W6 88.80(18) . 6 ?
P1 O1 W6 126.97(17) . . ?
W7 O1 W6 88.80(18) . . ?
W6 O1 W6 86.6(2) 6 . ?
P1 O2 W2 128.3(2) . 6 ?
P1 O2 W4 127.3(2) . . ?
W2 O2 W4 89.11(13) 6 . ?
P1 O2 W1 123.2(2) . 6 ?
W2 O2 W1 87.71(13) 6 6 ?
W4 O2 W1 88.74(12) . 6 ?
P1 O3 W5 126.65(19) . 6 ?
P1 O3 W5 126.65(19) . . ?
W5 O3 W5 90.13(17) 6 . ?
P1 O3 W3 123.4(3) . . ?
W5 O3 W3 89.22(15) 6 . ?
W5 O3 W3 89.22(15) . . ?
W4 O4 W6 153.4(3) . . ?
W6 O6 W7 127.0(3) . . ?
W7 O7 Cu2 144.5(3) . . ?
W5 O8 W4 151.7(3) . . ?
W6 O9 W5 151.5(3) . . ?
W5 O10 W3 125.9(2) . . ?
W2 O11 W2 154.4(3) 6 . ?
W1 O13 Cu2 0.00(4) 2_756 2_756 ?
W1 O13 Cu2 135.2(4) 2_756 . ?
Cu2 O13 Cu2 135.2(4) 2_756 . ?
W4 O14 Cu2 123.5(2) 6 . ?
W5 O15 W5 124.5(3) . 6 ?
W1 O18 Cu2 0.00(3) 6 6 ?
W1 O18 Cu2 147.8(4) 6 . ?
Cu2 O18 Cu2 147.8(4) 6 . ?
W2 O19 Cu2 123.4(2) . . ?
W3 O21 W2 150.2(3) . . ?
W6 O23 W6 125.9(4) . 6 ?
W2 O24 W4 123.0(3) . 6 ?
O12 W2 O19 102.4(2) . . ?
O12 W2 O11 101.5(3) . . ?
O19 W2 O11 92.6(2) . . ?
O12 W2 O24 101.2(3) . . ?
O19 W2 O24 90.2(2) . . ?
O11 W2 O24 156.0(2) . . ?
O12 W2 O21 99.4(2) . . ?
O19 W2 O21 158.1(2) . . ?
O11 W2 O21 83.2(2) . . ?
O24 W2 O21 85.4(2) . . ?
O12 W2 O2 174.4(3) . 6 ?
O19 W2 O2 75.92(17) . 6 ?
O11 W2 O2 84.0(2) . 6 ?
O24 W2 O2 73.56(19) . 6 ?
O21 W2 O2 82.29(17) . 6 ?
O22 W3 O21 102.3(2) . 6 ?
O22 W3 O21 102.3(2) . . ?
O21 W3 O21 87.9(3) 6 . ?
O22 W3 O10 101.8(2) . 6 ?
O21 W3 O10 155.8(2) 6 6 ?
O21 W3 O10 88.6(2) . 6 ?
O22 W3 O10 101.8(2) . . ?
O21 W3 O10 88.6(2) 6 . ?
O21 W3 O10 155.8(2) . . ?
O10 W3 O10 84.9(3) 6 . ?
O22 W3 O3 170.7(3) . . ?
O21 W3 O3 84.28(18) 6 . ?
O21 W3 O3 84.28(18) . . ?
O10 W3 O3 71.58(17) 6 . ?
O10 W3 O3 71.58(17) . . ?
O20 W4 O14 102.8(2) . 6 ?
O20 W4 O4 102.3(3) . . ?
O14 W4 O4 91.8(2) 6 . ?
O20 W4 O24 99.6(3) . 6 ?
O14 W4 O24 91.2(2) 6 6 ?
O4 W4 O24 156.7(2) . 6 ?
O20 W4 O8 99.9(2) . . ?
O14 W4 O8 157.3(2) 6 . ?
O4 W4 O8 82.8(2) . . ?
O24 W4 O8 85.5(2) 6 . ?
O20 W4 O2 172.4(3) . . ?
O14 W4 O2 75.66(16) 6 . ?
O4 W4 O2 85.22(18) . . ?
O24 W4 O2 73.14(18) 6 . ?
O8 W4 O2 81.87(16) . . ?
O17 W5 O8 103.1(2) . . ?
O17 W5 O10 100.9(3) . . ?
O8 W5 O10 89.5(2) . . ?
O17 W5 O9 102.9(3) . . ?
O8 W5 O9 86.3(2) . . ?
O10 W5 O9 156.20(19) . . ?
O17 W5 O15 100.4(2) . . ?
O8 W5 O15 156.5(2) . . ?
O10 W5 O15 86.6(3) . . ?
O9 W5 O15 87.9(3) . . ?
O17 W5 O3 170.9(2) . . ?
O8 W5 O3 84.04(17) . . ?
O10 W5 O3 73.3(2) . . ?
O9 W5 O3 83.0(2) . . ?
O15 W5 O3 72.64(17) . . ?
O5 W6 O6 102.5(2) . . ?
O5 W6 O9 102.5(2) . . ?
O6 W6 O9 155.0(2) . . ?
O5 W6 O23 102.7(3) . . ?
O6 W6 O23 88.7(2) . . ?
O9 W6 O23 86.7(2) . . ?
O5 W6 O4 101.4(3) . . ?
O6 W6 O4 89.8(2) . . ?
O9 W6 O4 84.4(2) . . ?
O23 W6 O4 155.6(3) . . ?
O5 W6 O1 173.8(2) . . ?
O6 W6 O1 72.7(2) . . ?
O9 W6 O1 82.44(19) . . ?
O23 W6 O1 73.5(2) . . ?
O4 W6 O1 82.72(18) . . ?
O16 W7 O7 104.1(2) . 6 ?
O16 W7 O7 104.1(2) . . ?
O7 W7 O7 92.3(3) 6 . ?
O16 W7 O6 98.9(3) . 6 ?
O7 W7 O6 156.25(18) 6 6 ?
O7 W7 O6 88.0(2) . 6 ?
O16 W7 O6 98.9(3) . . ?
O7 W7 O6 88.0(2) 6 . ?
O7 W7 O6 156.25(18) . . ?
O6 W7 O6 82.5(3) 6 . ?
O16 W7 O1 166.9(3) . . ?
O7 W7 O1 84.84(17) 6 . ?
O7 W7 O1 84.84(17) . . ?
O6 W7 O1 71.52(17) 6 . ?
O6 W7 O1 71.52(16) . . ?
C4 C1 C6 104.6(7) . . ?
C4 C1 C3 127.5(7) . . ?
C6 C1 C3 127.7(8) . . ?
C9 C2 C10 112.2(11) . . ?
C10 C3 C1 113.1(9) . . ?
N1 C4 C1 112.2(7) . . ?
N3 C5 C7 113.1(8) . . ?
N3 C5 C5 74.0(5) . 6_565 ?
C7 C5 C5 39.1(5) . 6_565 ?
N2 C6 C1 111.2(8) . . ?
C5 C7 C5 101.8(9) . 6_565 ?
C3 C10 C2 108.5(10) . . ?
C4 N1 N2 106.3(7) . . ?
C4 N1 Cu1 129.4(6) . 2_655 ?
N2 N1 Cu1 124.0(4) . 2_655 ?
C6 N2 N1 105.7(5) . . ?
C6 N2 Cu1 132.8(5) . . ?
N1 N2 Cu1 121.4(5) . . ?
C5 N3 N3 106.0(5) . 6_565 ?
C5 N3 Cu1 135.1(6) . . ?
N3 N3 Cu1 118.80(18) 6_565 . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.468
_refine_diff_density_min         -2.692
_refine_diff_density_rms         0.251





_database_code_depnum_ccdc_archive 'CCDC 1005809'
#######################################################################
#
#                 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_compound-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H32 Cu2.5 Mo11.5 N4 O45 P'
_chemical_formula_weight         2270

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   17.1085(6)
_cell_length_b                   21.8112(8)
_cell_length_c                   12.9770(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2880(10)
_cell_angle_gamma                90.00
_cell_volume                     4748.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10184
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            'deep green'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4258
_exptl_absorpt_coefficient_mu    4.176
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29463
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         28.31
_reflns_number_total             11813
_reflns_number_gt                9098
_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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11520
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.006
_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
Mo12 Mo 0.26866(3) 0.64064(2) 0.13642(4) 0.02177(11) Uani 1 1 d . . .
Mo11 Mo 0.13256(3) 0.58197(2) 0.43735(4) 0.02129(11) Uani 1 1 d . . .
Mo10 Mo 0.07741(3) 0.59251(2) 0.14275(4) 0.02291(11) Uani 1 1 d . . .
Mo9 Mo 0.04808(3) 0.44664(2) 0.27371(4) 0.02530(12) Uani 1 1 d . . .
Mo8 Mo 0.21032(3) 0.36675(2) 0.40361(4) 0.02473(12) Uani 1 1 d . . .
Mo7 Mo 0.16638(3) 0.37058(2) 0.13282(4) 0.02542(12) Uani 1 1 d . . .
Mo6 Mo 0.18837(3) 0.51659(2) -0.00776(4) 0.02421(12) Uani 1 1 d . . .
Mo5 Mo 0.31723(3) 0.63228(2) 0.42825(4) 0.02617(12) Uani 1 1 d . . .
Mo4 Mo 0.36680(3) 0.42747(3) 0.11941(4) 0.03059(13) Uani 1 1 d . . .
Mo3 Mo 0.41503(3) 0.41417(2) 0.38487(4) 0.02911(13) Uani 1 1 d . . .
Mo2 Mo 0.44074(3) 0.55094(3) 0.26844(5) 0.03250(13) Uani 1 1 d . . .
Mo1 Mo 0.29362(4) 0.50057(3) 0.54286(5) 0.02601(14) Uani 0.50 1 d P . .
Cu3 Cu 0.29362(4) 0.50057(3) 0.54286(5) 0.02601(14) Uani 0.50 1 d P . .
Cu2 Cu 0.44969(4) 0.28173(4) 0.98710(5) 0.02614(16) Uani 1 1 d . . .
Cu1 Cu 0.44891(4) 0.26057(4) 0.73409(5) 0.02735(17) Uani 1 1 d . . .
P1 P 0.24291(7) 0.50424(5) 0.27039(9) 0.0139(2) Uani 1 1 d . . .
O40 O 0.2076(2) 0.64659(16) 0.4463(3) 0.0226(8) Uani 1 1 d . . .
O39 O 0.3969(2) 0.59513(18) 0.3683(3) 0.0274(9) Uani 1 1 d . . .
O38 O 0.0418(2) 0.51095(17) 0.1772(3) 0.0252(8) Uani 1 1 d . . .
O37 O 0.1551(2) 0.44016(18) 0.0423(3) 0.0270(8) Uani 1 1 d . . .
O36 O 0.2731(2) 0.65752(17) 0.2767(3) 0.0253(8) Uani 1 1 d . . .
O35 O -0.0094(3) 0.62839(19) 0.1008(3) 0.0337(10) Uani 1 1 d . . .
O34 O 0.2398(2) 0.59353(17) 0.0051(3) 0.0258(8) Uani 1 1 d . . .
O33 O 0.3364(2) 0.58386(17) 0.5458(3) 0.0242(8) Uani 1 1 d . . .
O32 O 0.0922(2) 0.55332(19) 0.0092(3) 0.0276(9) Uani 1 1 d . . .
O31 O 0.3826(2) 0.46601(18) 0.4984(3) 0.0284(9) Uani 1 1 d . . .
O4 O 0.2092(2) 0.54468(16) 0.1748(3) 0.0185(7) Uani 1 1 d . . .
O30 O 0.1912(2) 0.32982(16) 0.2631(3) 0.0262(8) Uani 1 1 d . . .
O3 O 0.3272(2) 0.48292(17) 0.2645(3) 0.0199(7) Uani 1 1 d . . .
O29 O 0.0627(2) 0.38924(17) 0.1679(3) 0.0252(8) Uani 1 1 d . . .
O28 O 0.4099(3) 0.3899(2) 0.0292(3) 0.0399(11) Uani 1 1 d . . .
O27 O 0.3208(2) 0.37152(18) 0.3869(3) 0.0267(8) Uani 1 1 d . . .
O26 O 0.1886(2) 0.54208(17) 0.5498(3) 0.0226(8) Uani 1 1 d . . .
O25 O 0.0982(2) 0.60747(17) 0.2848(3) 0.0244(8) Uani 1 1 d . . .
O24 O 0.1498(2) 0.65340(17) 0.1149(3) 0.0258(8) Uani 1 1 d . . .
O23 O 0.4221(2) 0.38908(19) 0.2496(3) 0.0288(9) Uani 1 1 d . . .
O22 O 0.4423(2) 0.4938(2) 0.1550(3) 0.0320(9) Uani 1 1 d . . .
O21 O 0.2314(2) 0.42783(17) 0.5006(3) 0.0255(8) Uani 1 1 d . . .
O2 O 0.2434(2) 0.54150(16) 0.3708(3) 0.0189(7) Uani 1 1 d . . .
O20 O 0.2959(2) 0.47997(18) 0.0351(3) 0.0270(8) Uani 1 1 d . . .
O19 O 0.1402(3) 0.31080(19) 0.0499(3) 0.0339(10) Uani 1 1 d . . .
O18 O 0.3585(2) 0.69962(17) 0.4730(3) 0.0276(9) Uani 1 1 d . . .
O17 O 0.0768(2) 0.50756(16) 0.3833(3) 0.0244(8) Uani 1 1 d . . .
O16 O 0.2938(3) 0.70805(19) 0.0875(3) 0.0345(10) Uani 1 1 d . . .
O15 O 0.0579(2) 0.61581(19) 0.4853(3) 0.0307(9) Uani 1 1 d . . .
O14 O -0.0477(3) 0.43420(19) 0.2820(4) 0.0357(10) Uani 1 1 d . . .
O13 O 0.2121(3) 0.30319(18) 0.4779(3) 0.0324(9) Uani 1 1 d . . .
O12 O 0.0982(2) 0.38520(17) 0.3765(3) 0.0248(8) Uani 1 1 d . . .
O11 O 0.2789(2) 0.37631(17) 0.1294(3) 0.0272(9) Uani 1 1 d . . .
O1 O 0.1890(2) 0.44748(15) 0.2702(3) 0.0187(7) Uani 1 1 d . . .
O10 O 0.4781(2) 0.48665(19) 0.3646(3) 0.0301(9) Uani 1 1 d . . .
O9 O 0.5286(3) 0.5930(3) 0.2716(5) 0.0518(13) Uani 1 1 d . . .
O8 O 0.3649(2) 0.60021(19) 0.1661(3) 0.0294(9) Uani 1 1 d . . .
O7 O 0.1755(3) 0.50545(19) -0.1377(3) 0.0353(10) Uani 1 1 d . . .
O2W O 0.5033(2) 0.2833(2) 0.8717(3) 0.0316(10) Uani 1 1 d . . .
C10 C 0.2269(3) 0.3004(2) 0.7983(4) 0.0130(9) Uani 1 1 d . . .
N2 N 0.5439(3) 0.2998(2) 1.0989(3) 0.0225(9) Uani 1 1 d . . .
C3 C 0.6485(3) 0.3378(2) 1.2012(4) 0.0136(9) Uani 1 1 d . . .
N4 N 0.3481(3) 0.2893(2) 0.8828(3) 0.0240(10) Uani 1 1 d . . .
N3 N 0.3472(3) 0.2798(2) 0.7782(3) 0.0246(10) Uani 1 1 d . . .
O1W O 0.3980(3) 0.2537(3) 0.5905(3) 0.0462(13) Uani 1 1 d . . .
C2 C 0.6070(3) 0.3326(3) 1.1025(4) 0.0259(12) Uani 1 1 d . . .
H2A H 0.6219 0.3503 1.0442 0.031 Uiso 1 1 calc R . .
C4 C 0.7241(4) 0.3709(3) 1.2388(5) 0.0298(13) Uani 1 1 d . . .
H4A H 0.7189 0.3965 1.2982 0.036 Uiso 1 1 calc R . .
H4B H 0.7354 0.3973 1.1833 0.036 Uiso 1 1 calc R . .
C9 C 0.2761(3) 0.3022(3) 0.8925(4) 0.0268(12) Uani 1 1 d . . .
H9A H 0.2606 0.3113 0.9555 0.032 Uiso 1 1 calc R . .
O6 O 0.3200(3) 0.4729(3) 0.6972(5) 0.0647(17) Uani 1 1 d . . .
C8 C 0.2734(3) 0.2853(3) 0.7291(4) 0.0253(12) Uani 1 1 d . . .
H8A H 0.2555 0.2796 0.6574 0.030 Uiso 1 1 calc R . .
N1 N 0.5423(3) 0.2820(2) 1.2005(3) 0.0251(10) Uani 1 1 d . . .
C1 C 0.6046(3) 0.3062(3) 1.2600(4) 0.0288(13) Uani 1 1 d . . .
H1A H 0.6174 0.3024 1.3328 0.035 Uiso 1 1 calc R . .
O5 O 0.4828(3) 0.3673(2) 0.4574(4) 0.0453(12) Uani 1 1 d . . .
C7 C 0.8735(4) 0.2458(2) 1.2065(5) 0.0291(13) Uani 1 1 d . . .
H7A H 0.8860 0.2278 1.1441 0.044 Uiso 1 1 calc R . .
H7B H 0.8518 0.2150 1.2456 0.044 Uiso 1 1 calc R . .
H7C H 0.9211 0.2624 1.2489 0.044 Uiso 1 1 calc R . .
C11 C 0.1390(3) 0.3043(3) 0.7800(5) 0.0315(13) Uani 1 1 d . . .
H11A H 0.1234 0.3215 0.8419 0.038 Uiso 1 1 calc R . .
H11B H 0.1170 0.2632 0.7701 0.038 Uiso 1 1 calc R . .
C14 C 0.0936(4) 0.4471(3) 0.6067(6) 0.0360(16) Uani 1 1 d . . .
H14A H 0.1130 0.4880 0.6218 0.054 Uiso 1 1 calc R . .
H14B H 0.0366 0.4468 0.5982 0.054 Uiso 1 1 calc R . .
H14C H 0.1085 0.4330 0.5432 0.054 Uiso 1 1 calc R . .
C5 C 0.7927(4) 0.3262(3) 1.2716(5) 0.0309(13) Uani 1 1 d . . .
H5A H 0.8387 0.3480 1.3100 0.037 Uiso 1 1 calc R . .
H5B H 0.7776 0.2953 1.3178 0.037 Uiso 1 1 calc R . .
C12 C 0.1030(4) 0.3438(3) 0.6834(6) 0.0430(17) Uani 1 1 d . . .
H12A H 0.1182 0.3262 0.6216 0.052 Uiso 1 1 calc R . .
H12B H 0.0453 0.3419 0.6732 0.052 Uiso 1 1 calc R . .
C6 C 0.8142(4) 0.2955(3) 1.1769(5) 0.0392(15) Uani 1 1 d . . .
H6A H 0.7664 0.2785 1.1336 0.047 Uiso 1 1 calc R . .
H6B H 0.8357 0.3259 1.1354 0.047 Uiso 1 1 calc R . .
C13 C 0.1272(5) 0.4076(3) 0.6913(7) 0.059(2) Uani 1 1 d . . .
H13A H 0.1847 0.4091 0.6990 0.071 Uiso 1 1 calc R . .
H13B H 0.1143 0.4242 0.7553 0.071 Uiso 1 1 calc R . .
O5W O 0.0026(4) 0.7798(3) 0.1300(5) 0.0595(15) Uiso 1 1 d . . .
O4W O 0.4008(4) 0.5293(3) 0.8897(5) 0.0696(17) Uiso 1 1 d . . .
O3W O 0.0396(4) 0.7805(3) 0.4459(5) 0.0739(18) Uiso 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
Mo12 O16 1.690(4) . ?
Mo12 O8 1.841(4) . ?
Mo12 O36 1.845(4) . ?
Mo12 O34 1.968(4) . ?
Mo12 O24 2.017(4) . ?
Mo12 O4 2.421(3) . ?
Mo11 O15 1.695(4) . ?
Mo11 O26 1.806(4) . ?
Mo11 O40 1.895(4) . ?
Mo11 O17 1.943(4) . ?
Mo11 O25 2.030(4) . ?
Mo11 O2 2.401(4) . ?
Mo10 O35 1.673(4) . ?
Mo10 O25 1.837(4) . ?
Mo10 O24 1.898(4) . ?
Mo10 O38 1.960(4) . ?
Mo10 O32 1.993(4) . ?
Mo10 O4 2.445(4) . ?
Mo9 O14 1.686(4) . ?
Mo9 O38 1.869(4) . ?
Mo9 O29 1.910(4) . ?
Mo9 O17 1.938(4) . ?
Mo9 O12 1.965(4) . ?
Mo9 O1 2.421(4) . ?
Mo8 O13 1.685(4) . ?
Mo8 O21 1.819(4) . ?
Mo8 O12 1.925(4) . ?
Mo8 O27 1.947(4) . ?
Mo8 O30 1.961(4) . ?
Mo8 O1 2.447(3) . ?
Mo7 O19 1.694(4) . ?
Mo7 O30 1.884(4) . ?
Mo7 O37 1.905(4) . ?
Mo7 O11 1.939(4) . ?
Mo7 O29 1.958(4) . ?
Mo7 O1 2.423(3) . ?
Mo6 O7 1.674(4) . ?
Mo6 O32 1.881(4) . ?
Mo6 O34 1.887(4) . ?
Mo6 O37 1.916(4) . ?
Mo6 O20 1.983(4) . ?
Mo6 O4 2.405(3) . ?
Mo5 O18 1.683(4) . ?
Mo5 O33 1.831(4) . ?
Mo5 O39 1.880(4) . ?
Mo5 O40 1.960(4) . ?
Mo5 O36 2.039(4) . ?
Mo5 O2 2.388(4) . ?
Mo4 O28 1.709(4) . ?
Mo4 O20 1.860(4) . ?
Mo4 O11 1.897(4) . ?
Mo4 O22 1.934(4) . ?
Mo4 O23 1.956(4) . ?
Mo4 O3 2.442(4) . ?
Mo3 O5 1.688(5) . ?
Mo3 O23 1.865(4) . ?
Mo3 O27 1.866(4) . ?
Mo3 O10 1.960(4) . ?
Mo3 O31 2.019(4) . ?
Mo3 O3 2.455(4) . ?
Mo2 O9 1.755(5) . ?
Mo2 O39 1.885(4) . ?
Mo2 O10 1.902(4) . ?
Mo2 O22 1.934(4) . ?
Mo2 O8 1.982(4) . ?
Mo2 O3 2.437(4) . ?
Mo1 O31 1.888(4) . ?
Mo1 O21 1.929(4) . ?
Mo1 O33 1.956(4) . ?
Mo1 O26 2.029(4) . ?
Mo1 O6 2.056(7) . ?
Mo1 O2 2.402(4) . ?
Cu2 O2W 1.903(4) . ?
Cu2 O1W 1.909(4) 4_566 ?
Cu2 N4 1.991(5) . ?
Cu2 N2 1.986(5) . ?
Cu1 O1W 1.902(4) . ?
Cu1 O2W 1.910(4) . ?
Cu1 N1 1.969(5) 4_565 ?
Cu1 N3 1.980(5) . ?
P1 O3 1.531(4) . ?
P1 O2 1.534(4) . ?
P1 O4 1.539(4) . ?
P1 O1 1.543(4) . ?
C10 C9 1.341(7) . ?
C10 C8 1.352(7) . ?
C10 C11 1.479(7) . ?
N2 C2 1.287(7) . ?
N2 N1 1.380(6) . ?
C3 C2 1.342(7) . ?
C3 C1 1.358(7) . ?
C3 C4 1.478(7) . ?
N4 C9 1.293(7) . ?
N4 N3 1.370(6) . ?
N3 C8 1.303(7) . ?
O1W Cu2 1.909(4) 4_565 ?
C2 H2A 0.9300 . ?
C4 C5 1.521(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C9 H9A 0.9300 . ?
C8 H8A 0.9300 . ?
N1 C1 1.300(7) . ?
N1 Cu1 1.969(5) 4_566 ?
C1 H1A 0.9300 . ?
C7 C6 1.483(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 C12 1.548(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 C13 1.424(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C5 C6 1.507(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C12 C13 1.450(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

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
O16 Mo12 O8 102.3(2) . . ?
O16 Mo12 O36 103.47(19) . . ?
O8 Mo12 O36 91.51(18) . . ?
O16 Mo12 O34 99.67(18) . . ?
O8 Mo12 O34 89.64(17) . . ?
O36 Mo12 O34 156.02(16) . . ?
O16 Mo12 O24 98.7(2) . . ?
O8 Mo12 O24 158.62(17) . . ?
O36 Mo12 O24 87.42(16) . . ?
O34 Mo12 O24 82.92(17) . . ?
O16 Mo12 O4 167.77(18) . . ?
O8 Mo12 O4 86.40(16) . . ?
O36 Mo12 O4 84.68(14) . . ?
O34 Mo12 O4 71.49(14) . . ?
O24 Mo12 O4 72.24(14) . . ?
O15 Mo11 O26 103.45(18) . . ?
O15 Mo11 O40 101.76(18) . . ?
O26 Mo11 O40 93.58(17) . . ?
O15 Mo11 O17 98.31(19) . . ?
O26 Mo11 O17 92.01(17) . . ?
O40 Mo11 O17 157.28(16) . . ?
O15 Mo11 O25 98.23(18) . . ?
O26 Mo11 O25 158.04(16) . . ?
O40 Mo11 O25 85.39(16) . . ?
O17 Mo11 O25 81.28(16) . . ?
O15 Mo11 O2 175.61(17) . . ?
O26 Mo11 O2 77.38(14) . . ?
O40 Mo11 O2 73.86(14) . . ?
O17 Mo11 O2 85.95(14) . . ?
O25 Mo11 O2 81.28(14) . . ?
O35 Mo10 O25 103.2(2) . . ?
O35 Mo10 O24 100.45(19) . . ?
O25 Mo10 O24 93.53(17) . . ?
O35 Mo10 O38 101.71(19) . . ?
O25 Mo10 O38 86.55(17) . . ?
O24 Mo10 O38 157.21(16) . . ?
O35 Mo10 O32 99.99(19) . . ?
O25 Mo10 O32 156.44(17) . . ?
O24 Mo10 O32 86.32(17) . . ?
O38 Mo10 O32 84.69(16) . . ?
O35 Mo10 O4 170.22(17) . . ?
O25 Mo10 O4 85.10(15) . . ?
O24 Mo10 O4 73.55(14) . . ?
O38 Mo10 O4 83.77(14) . . ?
O32 Mo10 O4 72.25(14) . . ?
O14 Mo9 O38 103.57(19) . . ?
O14 Mo9 O29 101.9(2) . . ?
O38 Mo9 O29 90.51(17) . . ?
O14 Mo9 O17 100.0(2) . . ?
O38 Mo9 O17 87.12(17) . . ?
O29 Mo9 O17 157.89(16) . . ?
O14 Mo9 O12 98.45(19) . . ?
O38 Mo9 O12 157.92(16) . . ?
O29 Mo9 O12 86.56(16) . . ?
O17 Mo9 O12 87.43(16) . . ?
O14 Mo9 O1 170.80(17) . . ?
O38 Mo9 O1 84.74(14) . . ?
O29 Mo9 O1 73.73(14) . . ?
O17 Mo9 O1 84.16(14) . . ?
O12 Mo9 O1 73.42(14) . . ?
O13 Mo8 O21 103.18(19) . . ?
O13 Mo8 O12 100.50(19) . . ?
O21 Mo8 O12 91.65(17) . . ?
O13 Mo8 O27 101.4(2) . . ?
O21 Mo8 O27 88.42(17) . . ?
O12 Mo8 O27 157.43(16) . . ?
O13 Mo8 O30 100.07(18) . . ?
O21 Mo8 O30 156.62(16) . . ?
O12 Mo8 O30 86.41(17) . . ?
O27 Mo8 O30 84.66(16) . . ?
O13 Mo8 O1 168.63(17) . . ?
O21 Mo8 O1 86.81(15) . . ?
O12 Mo8 O1 73.46(14) . . ?
O27 Mo8 O1 84.01(15) . . ?
O30 Mo8 O1 70.29(13) . . ?
O19 Mo7 O30 101.07(19) . . ?
O19 Mo7 O37 103.84(19) . . ?
O30 Mo7 O37 155.08(16) . . ?
O19 Mo7 O11 100.1(2) . . ?
O30 Mo7 O11 90.01(17) . . ?
O37 Mo7 O11 85.15(17) . . ?
O19 Mo7 O29 99.75(19) . . ?
O30 Mo7 O29 86.83(17) . . ?
O37 Mo7 O29 89.50(17) . . ?
O11 Mo7 O29 160.16(16) . . ?
O19 Mo7 O1 169.90(18) . . ?
O30 Mo7 O1 72.00(14) . . ?
O37 Mo7 O1 83.36(15) . . ?
O11 Mo7 O1 87.45(14) . . ?
O29 Mo7 O1 72.94(14) . . ?
O7 Mo6 O32 103.5(2) . . ?
O7 Mo6 O34 100.67(19) . . ?
O32 Mo6 O34 90.81(18) . . ?
O7 Mo6 O37 103.06(19) . . ?
O32 Mo6 O37 90.38(17) . . ?
O34 Mo6 O37 155.26(16) . . ?
O7 Mo6 O20 98.9(2) . . ?
O32 Mo6 O20 157.45(16) . . ?
O34 Mo6 O20 86.70(17) . . ?
O37 Mo6 O20 82.82(17) . . ?
O7 Mo6 O4 173.49(17) . . ?
O32 Mo6 O4 74.97(15) . . ?
O34 Mo6 O4 73.13(14) . . ?
O37 Mo6 O4 83.35(14) . . ?
O20 Mo6 O4 82.87(14) . . ?
O18 Mo5 O33 102.80(19) . . ?
O18 Mo5 O39 103.26(19) . . ?
O33 Mo5 O39 94.01(18) . . ?
O18 Mo5 O40 99.59(18) . . ?
O33 Mo5 O40 90.67(16) . . ?
O39 Mo5 O40 155.00(16) . . ?
O18 Mo5 O36 98.52(18) . . ?
O33 Mo5 O36 158.58(16) . . ?
O39 Mo5 O36 83.04(17) . . ?
O40 Mo5 O36 83.69(15) . . ?
O18 Mo5 O2 172.68(16) . . ?
O33 Mo5 O2 77.25(15) . . ?
O39 Mo5 O2 84.01(15) . . ?
O40 Mo5 O2 73.10(14) . . ?
O36 Mo5 O2 81.34(14) . . ?
O28 Mo4 O20 102.2(2) . . ?
O28 Mo4 O11 102.6(2) . . ?
O20 Mo4 O11 88.20(17) . . ?
O28 Mo4 O22 99.4(2) . . ?
O20 Mo4 O22 90.45(18) . . ?
O11 Mo4 O22 157.66(17) . . ?
O28 Mo4 O23 100.7(2) . . ?
O20 Mo4 O23 157.11(16) . . ?
O11 Mo4 O23 86.84(18) . . ?
O22 Mo4 O23 85.79(19) . . ?
O28 Mo4 O3 170.71(18) . . ?
O20 Mo4 O3 84.34(15) . . ?
O11 Mo4 O3 84.00(14) . . ?
O22 Mo4 O3 73.68(14) . . ?
O23 Mo4 O3 72.93(14) . . ?
O5 Mo3 O23 100.6(2) . . ?
O5 Mo3 O27 101.0(2) . . ?
O23 Mo3 O27 94.72(18) . . ?
O5 Mo3 O10 103.2(2) . . ?
O23 Mo3 O10 88.36(18) . . ?
O27 Mo3 O10 154.63(17) . . ?
O5 Mo3 O31 100.9(2) . . ?
O23 Mo3 O31 158.26(17) . . ?
O27 Mo3 O31 84.71(17) . . ?
O10 Mo3 O31 83.30(17) . . ?
O5 Mo3 O3 173.2(2) . . ?
O23 Mo3 O3 74.02(15) . . ?
O27 Mo3 O3 83.71(15) . . ?
O10 Mo3 O3 72.93(15) . . ?
O31 Mo3 O3 84.34(14) . . ?
O9 Mo2 O39 99.8(2) . . ?
O9 Mo2 O10 101.2(2) . . ?
O39 Mo2 O10 93.08(18) . . ?
O9 Mo2 O22 102.4(2) . . ?
O39 Mo2 O22 156.97(18) . . ?
O10 Mo2 O22 88.36(18) . . ?
O9 Mo2 O8 100.3(2) . . ?
O39 Mo2 O8 83.52(17) . . ?
O10 Mo2 O8 158.57(17) . . ?
O22 Mo2 O8 86.79(18) . . ?
O9 Mo2 O3 174.00(19) . . ?
O39 Mo2 O3 84.44(15) . . ?
O10 Mo2 O3 74.28(15) . . ?
O22 Mo2 O3 73.82(15) . . ?
O8 Mo2 O3 84.33(15) . . ?
O31 Mo1 O21 91.02(17) . . ?
O31 Mo1 O33 93.20(17) . . ?
O21 Mo1 O33 162.29(16) . . ?
O31 Mo1 O26 164.98(16) . . ?
O21 Mo1 O26 86.33(16) . . ?
O33 Mo1 O26 85.15(16) . . ?
O31 Mo1 O6 98.27(19) . . ?
O21 Mo1 O6 92.2(2) . . ?
O33 Mo1 O6 104.1(2) . . ?
O26 Mo1 O6 96.61(18) . . ?
O31 Mo1 O2 91.58(15) . . ?
O21 Mo1 O2 87.94(15) . . ?
O33 Mo1 O2 74.76(14) . . ?
O26 Mo1 O2 73.56(13) . . ?
O6 Mo1 O2 170.14(17) . . ?
O2W Cu2 O1W 157.1(2) . 4_566 ?
O2W Cu2 N4 87.38(17) . . ?
O1W Cu2 N4 92.78(19) 4_566 . ?
O2W Cu2 N2 97.14(17) . . ?
O1W Cu2 N2 89.32(19) 4_566 . ?
N4 Cu2 N2 163.0(2) . . ?
O1W Cu1 O2W 169.1(2) . . ?
O1W Cu1 N1 88.95(18) . 4_565 ?
O2W Cu1 N1 93.54(18) . 4_565 ?
O1W Cu1 N3 92.30(19) . . ?
O2W Cu1 N3 88.25(18) . . ?
N1 Cu1 N3 163.9(2) 4_565 . ?
O3 P1 O2 110.8(2) . . ?
O3 P1 O4 110.0(2) . . ?
O2 P1 O4 108.6(2) . . ?
O3 P1 O1 108.9(2) . . ?
O2 P1 O1 109.3(2) . . ?
O4 P1 O1 109.2(2) . . ?
Mo11 O40 Mo5 121.81(19) . . ?
Mo2 O39 Mo5 157.4(2) . . ?
Mo9 O38 Mo10 148.7(2) . . ?
Mo7 O37 Mo6 154.3(2) . . ?
Mo12 O36 Mo5 146.5(2) . . ?
Mo6 O34 Mo12 125.06(19) . . ?
Mo5 O33 Mo1 121.0(2) . . ?
Mo6 O32 Mo10 123.2(2) . . ?
Mo1 O31 Mo3 143.1(2) . . ?
P1 O4 Mo6 127.4(2) . . ?
P1 O4 Mo12 123.71(19) . . ?
Mo6 O4 Mo12 90.27(12) . . ?
P1 O4 Mo10 124.7(2) . . ?
Mo6 O4 Mo10 89.27(12) . . ?
Mo12 O4 Mo10 90.39(12) . . ?
Mo7 O30 Mo8 127.44(19) . . ?
P1 O3 Mo2 124.7(2) . . ?
P1 O3 Mo4 126.5(2) . . ?
Mo2 O3 Mo4 88.71(12) . . ?
P1 O3 Mo3 128.2(2) . . ?
Mo2 O3 Mo3 88.41(12) . . ?
Mo4 O3 Mo3 87.74(12) . . ?
Mo9 O29 Mo7 123.8(2) . . ?
Mo3 O27 Mo8 152.7(2) . . ?
Mo11 O26 Mo1 120.92(19) . . ?
Mo10 O25 Mo11 153.2(2) . . ?
Mo10 O24 Mo12 123.69(19) . . ?
Mo3 O23 Mo4 125.3(2) . . ?
Mo2 O22 Mo4 123.7(2) . . ?
Mo8 O21 Mo1 145.4(2) . . ?
P1 O2 Mo5 128.2(2) . . ?
P1 O2 Mo11 128.8(2) . . ?
Mo5 O2 Mo11 89.39(12) . . ?
P1 O2 Mo1 122.28(19) . . ?
Mo5 O2 Mo1 86.94(12) . . ?
Mo11 O2 Mo1 88.06(12) . . ?
Mo4 O20 Mo6 151.1(2) . . ?
Mo9 O17 Mo11 150.9(2) . . ?
Mo8 O12 Mo9 123.6(2) . . ?
Mo4 O11 Mo7 147.5(2) . . ?
P1 O1 Mo9 127.07(19) . . ?
P1 O1 Mo7 124.51(19) . . ?
Mo9 O1 Mo7 89.55(12) . . ?
P1 O1 Mo8 124.8(2) . . ?
Mo9 O1 Mo8 89.53(11) . . ?
Mo7 O1 Mo8 90.16(11) . . ?
Mo2 O10 Mo3 124.0(2) . . ?
Mo12 O8 Mo2 147.3(2) . . ?
Cu1 O2W Cu2 120.6(2) . . ?
C9 C10 C8 105.5(5) . . ?
C9 C10 C11 125.5(5) . . ?
C8 C10 C11 128.3(5) . . ?
C2 N2 N1 107.1(5) . . ?
C2 N2 Cu2 133.8(4) . . ?
N1 N2 Cu2 118.5(3) . . ?
C2 C3 C1 104.2(5) . . ?
C2 C3 C4 128.4(5) . . ?
C1 C3 C4 127.3(5) . . ?
C9 N4 N3 107.7(5) . . ?
C9 N4 Cu2 132.4(4) . . ?
N3 N4 Cu2 120.0(4) . . ?
C8 N3 N4 107.0(4) . . ?
C8 N3 Cu1 134.4(4) . . ?
N4 N3 Cu1 118.6(4) . . ?
Cu1 O1W Cu2 122.3(2) . 4_565 ?
N2 C2 C3 111.4(5) . . ?
N2 C2 H2A 124.3 . . ?
C3 C2 H2A 124.3 . . ?
C3 C4 C5 110.9(5) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N4 C9 C10 110.1(5) . . ?
N4 C9 H9A 124.9 . . ?
C10 C9 H9A 124.9 . . ?
N3 C8 C10 109.7(5) . . ?
N3 C8 H8A 125.1 . . ?
C10 C8 H8A 125.1 . . ?
C1 N1 N2 106.6(4) . . ?
C1 N1 Cu1 131.8(4) . 4_566 ?
N2 N1 Cu1 120.9(3) . 4_566 ?
N1 C1 C3 110.6(5) . . ?
N1 C1 H1A 124.7 . . ?
C3 C1 H1A 124.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C11 C12 113.1(5) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C5 C4 110.8(5) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C13 C12 C11 114.5(6) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C7 C6 C5 112.2(5) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C12 C13 C14 117.3(7) . . ?
C12 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.241
_refine_diff_density_min         -2.151
_refine_diff_density_rms         0.163


_database_code_depnum_ccdc_archive 'CCDC 1005810'
#######################################################################
#
#                 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_compound-3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H33 Ag3 N6 O44 Si W12'
_chemical_formula_weight         3683

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'
Ag Ag -0.8971 1.1015 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.053(5)
_cell_length_b                   12.552(5)
_cell_length_c                   19.682(5)
_cell_angle_alpha                83.810(5)
_cell_angle_beta                 85.037(5)
_cell_angle_gamma                77.963(5)
_cell_volume                     2888.9(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3833
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.47

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064
_exptl_absorpt_coefficient_mu    24.883
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_T_max  0.050
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'

_exptl_special_details           
; 
 During the refinement compound 3, the restraint command 'ISOR' was used to refine the non-H atoms with ADP problems. 
These atoms are as follows: O3 O4 O5 O7 O8 O9 O10 O11 O23 O25 O32 O34 O37 O39 O40 C6 C16.
Command 'simu' was used to atoms C5 and C6 to restraint these two atoms with similar thermal parameters. 
Command 'DELU' was used to atoms C13 and C14 with 'Hirshfeld errors'.The C7 is site-occupancy disorder over two positions.
The free water molecules were highly disordered and could not be modeled properly, thus the SQUEEZE routine of PLATON was 
applied to remove the contributions to the scattering from the solvent molecules.
The reported refinements are of the guest-free structures using the *.hkp files produced via the SQUEEZE routine. 
There are at least 4 solvent water molecules in the crystal structure of 3.
These water molecules were directly included in the final molecular formula based on the elemental analysis and SQUEEZE analyses.   
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            17190
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.16
_reflns_number_total             12837
_reflns_number_gt                7827
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0793P)²+124.4223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12347
_refine_ls_number_parameters     715
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1854
_refine_ls_wR_factor_gt          0.1671
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.000 410.2 86.1
_platon_squeeze_details          
;
The free water molecules were highly disordered and could not be modeled properly, thus the SQUEEZE routine of PLATON was applied to remove the contributions to the scattering from the solvent molecules. The reported refinements are of the guest-free structures using the *.hkp files produced via the SQUEEZE routine. 
;

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 0.0000 0.5000 0.0187(15) Uani 1 2 d S . .
Si2 Si 0.0000 0.5000 0.0000 0.0226(16) Uani 1 2 d S . .
W1 W -0.66465(12) 0.25776(10) 0.44863(6) 0.0727(5) Uani 1 1 d . . .
W2 W -0.59125(9) -0.15968(10) 0.64266(5) 0.0525(3) Uani 1 1 d . . .
W3 W -0.24048(9) -0.09526(7) 0.40900(5) 0.0434(3) Uani 1 1 d . . .
W4 W -0.24255(9) -0.01689(7) 0.57506(5) 0.0377(2) Uani 1 1 d . . .
W5 W -0.40805(8) 0.24391(8) 0.52208(5) 0.0425(3) Uani 1 1 d . . .
W6 W -0.50353(8) 0.08419(7) 0.66585(4) 0.0289(2) Uani 1 1 d . . .
W7 W 0.17427(12) 0.26129(9) 0.07365(7) 0.0659(4) Uani 1 1 d . . .
W8 W 0.26704(11) 0.51223(13) 0.05511(7) 0.0675(4) Uani 1 1 d . . .
W9 W 0.04250(13) 0.47196(10) 0.17578(5) 0.0635(4) Uani 1 1 d . . .
W10 W -0.13395(12) 0.70942(9) 0.10279(6) 0.0601(4) Uani 1 1 d . . .
W11 W -0.22338(10) 0.45631(10) 0.12088(5) 0.0543(3) Uani 1 1 d . . .
W12 W -0.09046(12) 0.24966(8) 0.01653(5) 0.0547(3) Uani 1 1 d . . .
O1' O -0.443(2) 0.0490(17) 0.5495(11) 0.015(5) Uani 0.50 1 d P . .
O1 O -0.557(2) 0.0107(17) 0.5741(11) 0.016(5) Uani 0.50 1 d PU . .
O2' O -0.5095(18) -0.1340(16) 0.5330(10) 0.010(4) Uiso 0.50 1 d P . .
O2 O -0.362(2) -0.0608(18) 0.5059(11) 0.016(5) Uiso 0.50 1 d P . .
O3 O -0.740(2) 0.2209(19) 0.5328(11) 0.087(7) Uani 1 1 d U . .
O4 O -0.736(2) 0.1625(18) 0.4086(11) 0.084(6) Uani 1 1 d U . .
O5 O -0.360(2) 0.239(2) 0.4256(12) 0.095(7) Uani 1 1 d U . .
O6 O -0.500(3) 0.123(2) 0.7436(10) 0.106(10) Uani 1 1 d . . .
O7 O -0.558(2) 0.240(2) 0.3727(13) 0.102(8) Uani 1 1 d U . .
O8 O -0.7256(15) -0.0496(14) 0.6322(10) 0.059(5) Uani 1 1 d U . .
O9 O -0.3409(15) -0.1308(14) 0.3516(10) 0.058(5) Uani 1 1 d U . .
O10 O -0.557(2) 0.303(2) 0.4974(12) 0.097(7) Uani 1 1 d U . .
O11 O -0.195(2) -0.0397(19) 0.4811(12) 0.091(7) Uani 1 1 d U . .
O12 O -0.5340(15) -0.0603(13) 0.6860(12) 0.069(6) Uani 1 1 d . . .
O13 O -0.1171(15) -0.1402(17) 0.3647(12) 0.078(7) Uani 1 1 d . . .
O14 O -0.4732(15) 0.2090(13) 0.6107(11) 0.063(6) Uani 1 1 d . . .
O15 O -0.1181(15) -0.023(2) 0.6095(10) 0.075(7) Uani 1 1 d . . .
O16 O -0.7449(13) 0.3806(11) 0.4250(9) 0.042(4) Uani 1 1 d . . .
O17 O -0.3477(14) 0.0157(13) 0.6511(10) 0.054(5) Uani 1 1 d . . .
O18 O -0.3590(18) 0.3550(13) 0.5341(10) 0.063(5) Uani 1 1 d . . .
O19 O -0.2776(15) 0.1342(14) 0.5428(9) 0.050(4) Uiso 1 1 d . . .
O20 O -0.6317(16) -0.2370(11) 0.7109(8) 0.048(5) Uani 1 1 d . . .
O21' O 0.034(2) 0.3719(18) -0.0045(12) 0.018(5) Uiso 0.50 1 d P . .
O21 O -0.064(2) 0.530(2) 0.0706(14) 0.029(6) Uiso 0.50 1 d P . .
O22' O -0.099(2) 0.4342(19) 0.0200(12) 0.021(5) Uiso 0.50 1 d P . .
O22 O 0.099(2) 0.449(2) 0.0600(12) 0.026(6) Uani 0.50 1 d P . .
O23 O 0.173(3) 0.521(2) 0.1368(16) 0.116(9) Uani 1 1 d U . .
O24 O -0.233(2) 0.6140(18) 0.1225(14) 0.104(9) Uani 1 1 d . . .
O25 O -0.137(2) 0.133(2) 0.0233(13) 0.098(8) Uani 1 1 d U . .
O26 O 0.261(2) 0.154(2) 0.1085(13) 0.099(9) Uani 1 1 d . . .
O27 O 0.006(2) 0.231(2) -0.0623(10) 0.095(8) Uani 1 1 d . . .
O28 O 0.2112(19) 0.244(2) -0.0209(10) 0.091(8) Uani 1 1 d . . .
O29 O 0.2996(19) 0.506(2) -0.0380(12) 0.097(9) Uani 1 1 d . . .
O30 O -0.329(2) 0.434(2) 0.1795(13) 0.109(9) Uani 1 1 d . . .
O31 O -0.190(2) 0.807(2) 0.1541(13) 0.109(10) Uani 1 1 d . . .
O32 O -0.2049(19) 0.3361(19) -0.0391(11) 0.079(6) Uani 1 1 d U . .
O33 O 0.0360(19) 0.212(2) 0.0688(10) 0.088(8) Uani 1 1 d . . .
O34 O -0.034(2) 0.617(2) 0.1640(13) 0.093(7) Uani 1 1 d U . .
O35 O -0.169(2) 0.313(2) 0.0941(10) 0.090(8) Uani 1 1 d . . .
O36 O 0.0641(19) 0.4560(15) 0.2613(8) 0.063(6) Uani 1 1 d . . .
O37 O -0.094(2) 0.4273(19) 0.1737(13) 0.089(7) Uani 1 1 d U . .
O38 O 0.3987(19) 0.514(2) 0.0813(13) 0.090(8) Uani 1 1 d . . .
O39 O 0.104(3) 0.333(3) 0.1514(16) 0.123(10) Uani 1 1 d U . .
O40 O 0.280(3) 0.347(3) 0.0650(18) 0.134(11) Uani 1 1 d U . .
Ag1 Ag -0.07710(17) -0.39639(17) 0.46482(10) 0.0505(5) Uani 1 1 d . . .
Ag2 Ag 0.0969(2) -0.2007(2) 0.40222(9) 0.0602(6) Uani 1 1 d . . .
Ag3 Ag -0.0563(2) -0.30439(19) 0.28864(11) 0.0633(7) Uani 1 1 d . . .
C1 C 0.003(2) -0.326(2) 0.6002(13) 0.052(7) Uani 1 1 d . . .
H1A H -0.0326 -0.3744 0.6293 0.062 Uiso 1 1 calc R . .
C2 C 0.0556(18) -0.2550(15) 0.6211(9) 0.026(4) Uani 1 1 d . . .
C3 C 0.096(2) -0.2092(18) 0.5660(13) 0.045(6) Uani 1 1 d . . .
H3A H 0.1401 -0.1568 0.5651 0.054 Uiso 1 1 calc R . .
C4 C 0.089(3) -0.246(3) 0.6902(16) 0.075(9) Uani 1 1 d . . .
H4A H 0.0563 -0.2970 0.7221 0.112 Uiso 1 1 calc R . .
H4B H 0.1709 -0.2683 0.6903 0.112 Uiso 1 1 calc R . .
C5 C 0.056(4) -0.137(3) 0.7163(18) 0.102(12) Uani 1 1 d U B .
H5A H -0.0258 -0.1163 0.7164 0.153 Uiso 1 1 calc R . .
H5B H 0.0869 -0.0864 0.6829 0.153 Uiso 1 1 calc R . .
C6 C 0.086(5) -0.120(4) 0.779(3) 0.128(14) Uani 1 1 d U . .
H6A H 0.0384 -0.0521 0.7923 0.192 Uiso 1 1 calc R A 1
H6B H 0.0663 -0.1780 0.8119 0.192 Uiso 1 1 calc R A 1
C7 C 0.175(8) -0.116(7) 0.787(5) 0.11(3) Uiso 0.50 1 d P B 1
H7A H 0.1909 -0.1367 0.8337 0.158 Uiso 0.50 1 calc PR B 1
H7B H 0.1860 -0.0425 0.7741 0.158 Uiso 0.50 1 calc PR B 1
H7C H 0.2256 -0.1648 0.7581 0.158 Uiso 0.50 1 calc PR B 1
C07 C 0.129(5) -0.015(4) 0.787(3) 0.055(13) Uiso 0.50 1 d P B 2
H07A H 0.1660 -0.0235 0.8294 0.082 Uiso 0.50 1 calc PR B 2
H07B H 0.0665 0.0457 0.7875 0.082 Uiso 0.50 1 calc PR B 2
H07C H 0.1828 -0.0030 0.7496 0.082 Uiso 0.50 1 calc PR B 2
C8 C -0.283(2) -0.4022(19) 0.3037(13) 0.043(6) Uani 1 1 d . . .
H8A H -0.3025 -0.3788 0.2591 0.051 Uiso 1 1 calc R . .
C9 C -0.3435(18) -0.4559(16) 0.3506(11) 0.032(5) Uiso 1 1 d . . .
C10 C -0.2868(19) -0.4767(18) 0.4068(12) 0.040(5) Uani 1 1 d . . .
H10A H -0.3093 -0.5149 0.4470 0.047 Uiso 1 1 calc R . .
C11 C -0.442(2) -0.5032(17) 0.3409(14) 0.049(6) Uani 1 1 d . . .
H11A H -0.4860 -0.5092 0.3842 0.059 Uiso 1 1 calc R . .
H11B H -0.4152 -0.5762 0.3266 0.059 Uiso 1 1 calc R . .
C12 C -0.518(2) -0.433(2) 0.2871(14) 0.053(7) Uani 1 1 d . . .
H12A H -0.4719 -0.4191 0.2454 0.064 Uiso 1 1 calc R . .
H12B H -0.5532 -0.3638 0.3041 0.064 Uiso 1 1 calc R . .
C13 C -0.609(2) -0.494(3) 0.2716(18) 0.074(9) Uani 1 1 d U . .
H13A H -0.6460 -0.5181 0.3146 0.089 Uiso 1 1 calc R . .
H13B H -0.6667 -0.4424 0.2464 0.089 Uiso 1 1 calc R . .
C14 C -0.567(2) -0.588(2) 0.2321(13) 0.058(7) Uani 1 1 d U . .
H14A H -0.6291 -0.6229 0.2258 0.086 Uiso 1 1 calc R . .
H14B H -0.5102 -0.6395 0.2564 0.086 Uiso 1 1 calc R . .
H14C H -0.5350 -0.5644 0.1882 0.086 Uiso 1 1 calc R . .
C15 C 0.227(2) -0.151(2) 0.2571(12) 0.054(7) Uani 1 1 d . . .
H15A H 0.2746 -0.1117 0.2738 0.065 Uiso 1 1 calc R . .
C16 C 0.231(2) -0.1789(18) 0.1925(12) 0.038(5) Uani 1 1 d U . .
H16A H 0.2820 -0.1630 0.1565 0.046 Uiso 1 1 calc R . .
C17 C 0.149(3) -0.232(2) 0.1898(12) 0.060(8) Uani 1 1 d . . .
H17A H 0.1316 -0.2597 0.1508 0.073 Uiso 1 1 calc R . .
N1 N 0.0067(18) -0.3208(19) 0.5352(10) 0.052(6) Uani 1 1 d . . .
N2 N 0.0670(17) -0.2443(17) 0.5110(10) 0.044(5) Uani 1 1 d . . .
N3 N -0.1884(17) -0.3869(15) 0.3308(10) 0.041(5) Uani 1 1 d . . .
N4 N -0.1926(15) -0.4348(14) 0.3976(10) 0.034(4) Uani 1 1 d . . .
N5 N 0.1464(17) -0.1901(17) 0.2913(9) 0.043(5) Uani 1 1 d . . .
N6 N 0.0947(17) -0.2414(17) 0.2516(9) 0.042(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
Si1 O1' 1.49(2) . ?
Si1 O1' 1.49(2) 2_456 ?
Si1 O1 1.57(2) . ?
Si1 O1 1.57(2) 2_456 ?
Si1 O2 1.69(2) 2_456 ?
Si1 O2 1.69(2) . ?
Si1 O2' 1.76(2) . ?
Si1 O2' 1.76(2) 2_456 ?
Si2 O22' 1.59(3) . ?
Si2 O22' 1.59(3) 2_565 ?
Si2 O21' 1.58(2) 2_565 ?
Si2 O21' 1.58(2) . ?
Si2 O21 1.57(3) . ?
Si2 O21 1.57(3) 2_565 ?
Si2 O22 1.73(2) 2_565 ?
Si2 O22 1.73(2) . ?
W1 O16 1.682(13) . ?
W1 O10 1.89(2) . ?
W1 O7 1.88(3) . ?
W1 O3 1.88(2) . ?
W1 O4 1.88(2) . ?
W1 O2' 2.37(2) 2_456 ?
W1 O2 2.50(2) 2_456 ?
W2 O20 1.670(14) . ?
W2 O12 1.86(2) . ?
W2 O7 1.89(2) 2_456 ?
W2 O8 1.907(18) . ?
W2 O5 1.95(2) 2_456 ?
W2 O2' 2.31(2) . ?
W2 O1 2.49(2) . ?
W3 O13 1.680(17) . ?
W3 O11 1.82(2) . ?
W3 O9 1.873(19) . ?
W3 O8 1.887(17) 2_456 ?
W3 O3 1.89(2) 2_456 ?
W3 O2 2.32(2) . ?
W3 O1 2.46(2) 2_456 ?
W4 O15 1.684(17) . ?
W4 O4 1.89(2) 2_456 ?
W4 O11 1.92(2) . ?
W4 O17 1.898(19) . ?
W4 O19 1.905(17) . ?
W4 O2 2.25(2) . ?
W4 O1' 2.47(2) . ?
W5 O18 1.670(17) . ?
W5 O10 1.88(2) . ?
W5 O14 1.896(19) . ?
W5 O5 1.94(2) . ?
W5 O19 1.903(17) . ?
W5 O2' 2.27(2) 2_456 ?
W6 O6 1.663(18) . ?
W6 O14 1.889(16) . ?
W6 O9 1.894(17) 2_456 ?
W6 O17 1.907(16) . ?
W6 O12 1.919(16) . ?
W6 O1 2.31(2) . ?
W6 O1' 2.40(2) . ?
W7 O26 1.653(18) . ?
W7 O40 1.82(4) . ?
W7 O28 1.90(2) . ?
W7 O39 1.90(3) . ?
W7 O33 1.91(2) . ?
W7 O22 2.33(3) . ?
W7 O21' 2.48(2) . ?
W8 O38 1.71(2) . ?
W8 O29 1.85(2) . ?
W8 O32 1.90(2) 2_565 ?
W8 O23 1.88(3) . ?
W8 O40 2.04(3) . ?
W8 O22 2.32(3) . ?
W9 O36 1.709(15) . ?
W9 O39 1.84(3) . ?
W9 O34 1.86(2) . ?
W9 O23 1.88(3) . ?
W9 O37 1.85(2) . ?
W9 O22 2.35(2) . ?
W9 O21 2.49(3) . ?
W10 O31 1.67(2) . ?
W10 O24 1.86(2) . ?
W10 O28 1.908(18) 2_565 ?
W10 O34 1.91(2) . ?
W10 O27 1.93(3) 2_565 ?
W10 O21 2.37(3) . ?
W10 O21' 2.39(2) 2_565 ?
W11 O30 1.69(2) . ?
W11 O37 1.90(2) . ?
W11 O35 1.89(2) . ?
W11 O29 1.907(19) 2_565 ?
W11 O24 1.96(2) . ?
W11 O21 2.40(3) . ?
W11 O22' 2.39(2) . ?
W12 O25 1.66(3) . ?
W12 O33 1.86(2) . ?
W12 O27 1.86(2) . ?
W12 O35 1.89(2) . ?
W12 O32 1.91(2) . ?
W12 O22' 2.31(2) . ?
W12 O21' 2.35(2) . ?
O1' O1 1.57(3) . ?
O1' O2 1.77(3) . ?
O1 W3 2.46(2) 2_456 ?
O2' W5 2.27(2) 2_456 ?
O2' W1 2.37(2) 2_456 ?
O2 W1 2.50(2) 2_456 ?
O3 W3 1.89(2) 2_456 ?
O4 W4 1.89(2) 2_456 ?
O5 W2 1.95(2) 2_456 ?
O7 W2 1.89(2) 2_456 ?
O8 W3 1.887(17) 2_456 ?
O9 W6 1.894(17) 2_456 ?
O21' O22' 1.69(3) . ?
O21' O21 1.76(4) 2_565 ?
O21' W10 2.39(2) 2_565 ?
O21 O21' 1.76(4) 2_565 ?
O21 O22' 1.78(4) . ?
O27 W10 1.93(3) 2_565 ?
O28 W10 1.908(18) 2_565 ?
O29 W11 1.907(19) 2_565 ?
O32 W8 1.90(2) 2_565 ?
Ag1 N4 2.158(17) . ?
Ag1 N1 2.183(19) . ?
Ag1 Ag1 3.129(4) 2_546 ?
Ag2 N2 2.170(19) . ?
Ag2 N5 2.210(19) . ?
Ag3 N3 2.14(2) . ?
Ag3 N6 2.171(19) . ?
C1 N1 1.27(3) . ?
C1 C2 1.32(3) . ?
C2 C3 1.28(3) . ?
C2 C4 1.47(4) . ?
C3 N2 1.31(3) . ?
C4 C5 1.47(5) . ?
C5 C6 1.37(5) . ?
C6 C7 1.11(9) . ?
C6 C07 1.54(7) . ?
C8 C9 1.34(3) . ?
C8 N3 1.35(3) . ?
C9 C10 1.32(3) . ?
C9 C11 1.46(3) . ?
C10 N4 1.34(3) . ?
C11 C12 1.54(3) . ?
C12 C13 1.53(4) . ?
C13 C14 1.47(4) . ?
C15 N5 1.29(3) . ?
C15 C16 1.35(3) . ?
C16 C17 1.31(3) . ?
C17 N6 1.34(3) . ?
N1 N2 1.34(3) . ?
N3 N4 1.39(3) . ?
N5 N6 1.33(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1' Si1 O1' 180.000(4) . 2_456 ?
O1' Si1 O1 61.8(12) . . ?
O1' Si1 O1 118.2(12) 2_456 . ?
O1' Si1 O1 118.2(12) . 2_456 ?
O1' Si1 O1 61.8(12) 2_456 2_456 ?
O1 Si1 O1 180.0(7) . 2_456 ?
O1' Si1 O2 112.5(11) . 2_456 ?
O1' Si1 O2 67.5(11) 2_456 2_456 ?
O1 Si1 O2 71.4(11) . 2_456 ?
O1 Si1 O2 108.6(11) 2_456 2_456 ?
O1' Si1 O2 67.5(11) . . ?
O1' Si1 O2 112.5(11) 2_456 . ?
O1 Si1 O2 108.6(11) . . ?
O1 Si1 O2 71.4(11) 2_456 . ?
O2 Si1 O2 180.000(3) 2_456 . ?
O1' Si1 O2' 108.7(11) . . ?
O1' Si1 O2' 71.3(11) 2_456 . ?
O1 Si1 O2' 74.6(10) . . ?
O1 Si1 O2' 105.4(10) 2_456 . ?
O2 Si1 O2' 102.0(11) 2_456 . ?
O2 Si1 O2' 78.0(10) . . ?
O1' Si1 O2' 71.3(11) . 2_456 ?
O1' Si1 O2' 108.7(11) 2_456 2_456 ?
O1 Si1 O2' 105.4(10) . 2_456 ?
O1 Si1 O2' 74.6(10) 2_456 2_456 ?
O2 Si1 O2' 78.0(11) 2_456 2_456 ?
O2 Si1 O2' 102.0(11) . 2_456 ?
O2' Si1 O2' 180.0(14) . 2_456 ?
O22' Si2 O22' 180.0(17) . 2_565 ?
O22' Si2 O21' 115.7(12) . 2_565 ?
O22' Si2 O21' 64.3(12) 2_565 2_565 ?
O22' Si2 O21' 64.3(12) . . ?
O22' Si2 O21' 115.7(12) 2_565 . ?
O21' Si2 O21' 180.0(16) 2_565 . ?
O22' Si2 O21 68.5(13) . . ?
O22' Si2 O21 111.5(13) 2_565 . ?
O21' Si2 O21 67.8(13) 2_565 . ?
O21' Si2 O21 112.2(13) . . ?
O22' Si2 O21 111.5(13) . 2_565 ?
O22' Si2 O21 68.5(13) 2_565 2_565 ?
O21' Si2 O21 112.2(13) 2_565 2_565 ?
O21' Si2 O21 67.8(13) . 2_565 ?
O21 Si2 O21 180.0(10) . 2_565 ?
O22' Si2 O22 75.6(12) . 2_565 ?
O22' Si2 O22 104.4(12) 2_565 2_565 ?
O21' Si2 O22 72.9(12) 2_565 2_565 ?
O21' Si2 O22 107.1(12) . 2_565 ?
O21 Si2 O22 104.9(13) . 2_565 ?
O21 Si2 O22 75.1(13) 2_565 2_565 ?
O22' Si2 O22 104.4(12) . . ?
O22' Si2 O22 75.6(12) 2_565 . ?
O21' Si2 O22 107.1(12) 2_565 . ?
O21' Si2 O22 72.9(12) . . ?
O21 Si2 O22 75.1(13) . . ?
O21 Si2 O22 104.9(13) 2_565 . ?
O22 Si2 O22 180(2) 2_565 . ?
O16 W1 O10 99.5(9) . . ?
O16 W1 O7 100.7(10) . . ?
O10 W1 O7 89.6(11) . . ?
O16 W1 O3 101.1(9) . . ?
O10 W1 O3 88.6(11) . . ?
O7 W1 O3 158.1(11) . . ?
O16 W1 O4 101.8(9) . . ?
O10 W1 O4 158.6(10) . . ?
O7 W1 O4 85.3(11) . . ?
O3 W1 O4 88.4(10) . . ?
O16 W1 O2' 154.1(7) . 2_456 ?
O10 W1 O2' 62.0(9) . 2_456 ?
O7 W1 O2' 63.5(9) . 2_456 ?
O3 W1 O2' 96.6(9) . 2_456 ?
O4 W1 O2' 97.3(9) . 2_456 ?
O16 W1 O2 152.9(8) . 2_456 ?
O10 W1 O2 100.2(10) . 2_456 ?
O7 W1 O2 97.7(10) . 2_456 ?
O3 W1 O2 61.1(9) . 2_456 ?
O4 W1 O2 60.1(9) . 2_456 ?
O2' W1 O2 52.9(8) 2_456 2_456 ?
O20 W2 O12 99.9(8) . . ?
O20 W2 O7 98.3(11) . 2_456 ?
O12 W2 O7 89.5(10) . 2_456 ?
O20 W2 O8 100.8(9) . . ?
O12 W2 O8 87.2(7) . . ?
O7 W2 O8 160.9(11) 2_456 . ?
O20 W2 O5 96.1(10) . 2_456 ?
O12 W2 O5 164.0(11) . 2_456 ?
O7 W2 O5 88.6(10) 2_456 2_456 ?
O8 W2 O5 89.4(9) . 2_456 ?
O20 W2 O2' 153.2(8) . . ?
O12 W2 O2' 100.4(9) . . ?
O7 W2 O2' 64.6(10) 2_456 . ?
O8 W2 O2' 97.5(8) . . ?
O5 W2 O2' 64.6(10) 2_456 . ?
O20 W2 O1 157.1(8) . . ?
O12 W2 O1 61.9(8) . . ?
O7 W2 O1 95.4(11) 2_456 . ?
O8 W2 O1 66.4(8) . . ?
O5 W2 O1 102.4(10) 2_456 . ?
O2' W2 O1 49.6(7) . . ?
O13 W3 O11 102.6(10) . . ?
O13 W3 O9 99.2(9) . . ?
O11 W3 O9 158.1(10) . . ?
O13 W3 O8 99.3(11) . 2_456 ?
O11 W3 O8 87.2(9) . 2_456 ?
O9 W3 O8 88.0(7) . 2_456 ?
O13 W3 O3 102.4(12) . 2_456 ?
O11 W3 O3 89.3(10) . 2_456 ?
O9 W3 O3 87.4(9) . 2_456 ?
O8 W3 O3 158.3(10) 2_456 2_456 ?
O13 W3 O2 156.4(10) . . ?
O11 W3 O2 59.3(10) . . ?
O9 W3 O2 100.0(8) . . ?
O8 W3 O2 95.0(8) 2_456 . ?
O3 W3 O2 65.0(9) 2_456 . ?
O13 W3 O1 156.7(10) . 2_456 ?
O11 W3 O1 95.9(10) . 2_456 ?
O9 W3 O1 62.6(8) . 2_456 ?
O8 W3 O1 67.5(8) 2_456 2_456 ?
O3 W3 O1 91.6(9) 2_456 2_456 ?
O2 W3 O1 46.9(8) . 2_456 ?
O15 W4 O4 103.0(11) . 2_456 ?
O15 W4 O11 102.1(11) . . ?
O4 W4 O11 90.2(10) 2_456 . ?
O15 W4 O17 101.4(9) . . ?
O4 W4 O17 87.2(8) 2_456 . ?
O11 W4 O17 156.4(10) . . ?
O15 W4 O19 100.1(10) . . ?
O4 W4 O19 156.9(9) 2_456 . ?
O11 W4 O19 85.0(9) . . ?
O17 W4 O19 88.1(7) . . ?
O15 W4 O2 156.8(10) . . ?
O4 W4 O2 65.6(9) 2_456 . ?
O11 W4 O2 59.7(10) . . ?
O17 W4 O2 98.2(8) . . ?
O19 W4 O2 92.8(8) . . ?
O15 W4 O1' 159.1(9) . . ?
O4 W4 O1' 91.3(9) 2_456 . ?
O11 W4 O1' 93.0(9) . . ?
O17 W4 O1' 63.6(7) . . ?
O19 W4 O1' 66.5(7) . . ?
O2 W4 O1' 43.9(7) . . ?
O18 W5 O10 102.6(11) . . ?
O18 W5 O14 101.3(8) . . ?
O10 W5 O14 86.7(10) . . ?
O18 W5 O5 97.1(11) . . ?
O10 W5 O5 88.8(10) . . ?
O14 W5 O5 161.5(10) . . ?
O18 W5 O19 99.6(9) . . ?
O10 W5 O19 157.8(10) . . ?
O14 W5 O19 88.5(8) . . ?
O5 W5 O19 88.9(8) . . ?
O18 W5 O2' 157.5(9) . 2_456 ?
O10 W5 O2' 64.4(9) . 2_456 ?
O14 W5 O2' 96.3(8) . 2_456 ?
O5 W5 O2' 65.7(10) . 2_456 ?
O19 W5 O2' 94.7(7) . 2_456 ?
O6 W6 O14 100.6(12) . . ?
O6 W6 O9 102.4(11) . 2_456 ?
O14 W6 O9 88.8(8) . 2_456 ?
O6 W6 O17 99.3(11) . . ?
O14 W6 O17 88.9(7) . . ?
O9 W6 O17 158.2(9) 2_456 . ?
O6 W6 O12 102.3(13) . . ?
O14 W6 O12 157.1(10) . . ?
O9 W6 O12 86.9(7) 2_456 . ?
O17 W6 O12 86.8(7) . . ?
O6 W6 O1 162.1(13) . . ?
O14 W6 O1 92.6(9) . . ?
O9 W6 O1 65.5(8) 2_456 . ?
O17 W6 O1 93.0(8) . . ?
O12 W6 O1 65.2(9) . . ?
O6 W6 O1' 159.0(13) . . ?
O14 W6 O1' 66.8(8) . . ?
O9 W6 O1' 94.4(8) 2_456 . ?
O17 W6 O1' 64.9(8) . . ?
O12 W6 O1' 91.1(9) . . ?
O1 W6 O1' 38.9(8) . . ?
O26 W7 O40 93.6(15) . . ?
O26 W7 O28 100.6(11) . . ?
O40 W7 O28 85.5(13) . . ?
O26 W7 O39 102.6(14) . . ?
O40 W7 O39 89.5(14) . . ?
O28 W7 O39 156.6(12) . . ?
O26 W7 O33 104.4(13) . . ?
O40 W7 O33 162.0(13) . . ?
O28 W7 O33 90.3(10) . . ?
O39 W7 O33 87.3(12) . . ?
O26 W7 O22 152.1(12) . . ?
O40 W7 O22 65.6(12) . . ?
O28 W7 O22 96.3(10) . . ?
O39 W7 O22 61.1(11) . . ?
O33 W7 O22 97.5(11) . . ?
O26 W7 O21' 159.4(11) . . ?
O40 W7 O21' 99.5(13) . . ?
O28 W7 O21' 65.1(8) . . ?
O39 W7 O21' 93.3(12) . . ?
O33 W7 O21' 62.9(9) . . ?
O22 W7 O21' 48.3(8) . . ?
O38 W8 O29 100.7(11) . . ?
O38 W8 O32 101.7(11) . 2_565 ?
O29 W8 O32 89.2(11) . 2_565 ?
O38 W8 O23 103.5(13) . . ?
O29 W8 O23 155.7(12) . . ?
O32 W8 O23 84.6(11) 2_565 . ?
O38 W8 O40 97.6(13) . . ?
O29 W8 O40 88.9(13) . . ?
O32 W8 O40 160.6(12) 2_565 . ?
O23 W8 O40 89.2(13) . . ?
O38 W8 O22 154.0(10) . . ?
O29 W8 O22 96.2(10) . . ?
O32 W8 O22 98.0(10) 2_565 . ?
O23 W8 O22 61.6(11) . . ?
O40 W8 O22 63.0(12) . . ?
O36 W9 O39 100.9(12) . . ?
O36 W9 O34 102.0(10) . . ?
O39 W9 O34 156.9(13) . . ?
O36 W9 O23 102.5(12) . . ?
O39 W9 O23 90.2(13) . . ?
O34 W9 O23 86.9(12) . . ?
O36 W9 O37 102.6(11) . . ?
O39 W9 O37 83.5(13) . . ?
O34 W9 O37 89.6(11) . . ?
O23 W9 O37 154.9(12) . . ?
O36 W9 O22 153.5(10) . . ?
O39 W9 O22 61.3(12) . . ?
O34 W9 O22 97.7(10) . . ?
O23 W9 O22 60.9(11) . . ?
O37 W9 O22 95.0(10) . . ?
O36 W9 O21 157.4(10) . . ?
O39 W9 O21 94.7(12) . . ?
O34 W9 O21 62.8(9) . . ?
O23 W9 O21 93.7(12) . . ?
O37 W9 O21 62.8(10) . . ?
O22 W9 O21 49.1(9) . . ?
O31 W10 O24 101.3(14) . . ?
O31 W10 O28 103.3(13) . 2_565 ?
O24 W10 O28 86.0(11) . 2_565 ?
O31 W10 O34 99.0(13) . . ?
O24 W10 O34 88.2(10) . . ?
O28 W10 O34 157.7(11) 2_565 . ?
O31 W10 O27 98.6(13) . 2_565 ?
O24 W10 O27 160.1(13) . 2_565 ?
O28 W10 O27 90.0(10) 2_565 2_565 ?
O34 W10 O27 88.2(10) . 2_565 ?
O31 W10 O21 157.8(13) . . ?
O24 W10 O21 64.8(11) . . ?
O28 W10 O21 93.3(10) 2_565 . ?
O34 W10 O21 64.8(10) . . ?
O27 W10 O21 96.0(11) 2_565 . ?
O31 W10 O21' 158.4(12) . 2_565 ?
O24 W10 O21' 97.3(11) . 2_565 ?
O28 W10 O21' 66.9(9) 2_565 2_565 ?
O34 W10 O21' 92.6(10) . 2_565 ?
O27 W10 O21' 63.4(10) 2_565 2_565 ?
O21 W10 O21' 43.3(9) . 2_565 ?
O30 W11 O37 102.8(13) . . ?
O30 W11 O35 100.4(13) . . ?
O37 W11 O35 85.2(10) . . ?
O30 W11 O29 102.9(13) . 2_565 ?
O37 W11 O29 154.3(11) . 2_565 ?
O35 W11 O29 89.0(10) . 2_565 ?
O30 W11 O24 101.4(14) . . ?
O37 W11 O24 90.2(9) . . ?
O35 W11 O24 158.1(12) . . ?
O29 W11 O24 86.0(11) 2_565 . ?
O30 W11 O21 158.3(12) . . ?
O37 W11 O21 64.3(10) . . ?
O35 W11 O21 95.9(11) . . ?
O29 W11 O21 91.5(11) 2_565 . ?
O24 W11 O21 63.0(11) . . ?
O30 W11 O22' 158.1(12) . . ?
O37 W11 O22' 88.9(10) . . ?
O35 W11 O22' 61.6(10) . . ?
O29 W11 O22' 66.4(9) 2_565 . ?
O24 W11 O22' 97.0(11) . . ?
O21 W11 O22' 43.5(9) . . ?
O25 W12 O33 101.8(12) . . ?
O25 W12 O27 99.4(13) . . ?
O33 W12 O27 89.1(10) . . ?
O25 W12 O35 100.2(13) . . ?
O33 W12 O35 86.4(10) . . ?
O27 W12 O35 160.5(13) . . ?
O25 W12 O32 98.0(12) . . ?
O33 W12 O32 160.2(11) . . ?
O27 W12 O32 88.6(10) . . ?
O35 W12 O32 89.3(9) . . ?
O25 W12 O22' 157.8(12) . . ?
O33 W12 O22' 92.5(10) . . ?
O27 W12 O22' 97.7(11) . . ?
O35 W12 O22' 63.5(11) . . ?
O32 W12 O22' 68.4(9) . . ?
O25 W12 O21' 159.7(11) . . ?
O33 W12 O21' 66.4(9) . . ?
O27 W12 O21' 65.2(10) . . ?
O35 W12 O21' 95.7(10) . . ?
O32 W12 O21' 94.9(9) . . ?
O22' W12 O21' 42.5(8) . . ?
Si1 O1' O1 61.6(12) . . ?
Si1 O1' O2 61.7(11) . . ?
O1 O1' O2 104.5(16) . . ?
Si1 O1' W6 129.0(14) . . ?
O1 O1' W6 67.5(11) . . ?
O2 O1' W6 137.2(13) . . ?
Si1 O1' W4 123.2(11) . . ?
O1 O1' W4 134.6(14) . . ?
O2 O1' W4 61.5(10) . . ?
W6 O1' W4 93.4(7) . . ?
Si1 O1 O1' 56.6(11) . . ?
Si1 O1 W6 130.2(13) . . ?
O1' O1 W6 73.6(12) . . ?
Si1 O1 W3 120.2(12) . 2_456 ?
O1' O1 W3 137.4(14) . 2_456 ?
W6 O1 W3 94.6(8) . 2_456 ?
Si1 O1 W2 117.6(11) . . ?
O1' O1 W2 130.4(14) . . ?
W6 O1 W2 94.4(8) . . ?
W3 O1 W2 90.5(8) 2_456 . ?
Si1 O2' W5 122.9(10) . 2_456 ?
Si1 O2' W2 118.1(10) . . ?
W5 O2' W2 100.4(9) 2_456 . ?
Si1 O2' W1 116.3(11) . 2_456 ?
W5 O2' W1 97.7(7) 2_456 2_456 ?
W2 O2' W1 96.5(7) . 2_456 ?
Si1 O2 O1' 50.8(10) . . ?
Si1 O2 W4 125.4(12) . . ?
O1' O2 W4 74.6(11) . . ?
Si1 O2 W3 121.6(11) . . ?
O1' O2 W3 141.3(14) . . ?
W4 O2 W3 100.4(9) . . ?
Si1 O2 W1 112.7(11) . 2_456 ?
O1' O2 W1 124.2(14) . 2_456 ?
W4 O2 W1 95.6(8) . 2_456 ?
W3 O2 W1 94.2(8) . 2_456 ?
W3 O3 W1 139.5(13) 2_456 . ?
W4 O4 W1 138.3(13) 2_456 . ?
W5 O5 W2 129.3(16) . 2_456 ?
W2 O7 W1 135.3(14) 2_456 . ?
W3 O8 W2 135.5(10) 2_456 . ?
W3 O9 W6 136.9(11) . 2_456 ?
W5 O10 W1 135.8(14) . . ?
W3 O11 W4 139.3(16) . . ?
W2 O12 W6 138.1(12) . . ?
W6 O14 W5 138.5(11) . . ?
W4 O17 W6 137.2(11) . . ?
W4 O19 W5 138.5(10) . . ?
Si2 O21' O22' 57.9(11) . . ?
Si2 O21' O21 55.7(11) . 2_565 ?
O22' O21' O21 98.3(16) . 2_565 ?
Si2 O21' W12 125.2(13) . . ?
O22' O21' W12 67.4(12) . . ?
O21 O21' W12 136.7(15) 2_565 . ?
Si2 O21' W10 123.4(13) . 2_565 ?
O22' O21' W10 138.3(15) . 2_565 ?
O21 O21' W10 67.7(11) 2_565 2_565 ?
W12 O21' W10 95.4(8) . 2_565 ?
Si2 O21' W7 118.9(12) . . ?
O22' O21' W7 124.9(14) . . ?
O21 O21' W7 125.6(15) 2_565 . ?
W12 O21' W7 93.2(8) . . ?
W10 O21' W7 92.4(8) 2_565 . ?
Si2 O21 O21' 56.5(12) . 2_565 ?
Si2 O21 O22' 56.2(12) . . ?
O21' O21 O22' 98.8(17) 2_565 . ?
Si2 O21 W10 125.5(15) . . ?
O21' O21 W10 69.0(11) 2_565 . ?
O22' O21 W10 140.2(16) . . ?
Si2 O21 W11 124.1(15) . . ?
O21' O21 W11 138.4(16) 2_565 . ?
O22' O21 W11 67.9(12) . . ?
W10 O21 W11 95.6(10) . . ?
Si2 O21 W9 118.0(14) . . ?
O21' O21 W9 125.9(16) 2_565 . ?
O22' O21 W9 122.4(15) . . ?
W10 O21 W9 93.0(9) . . ?
W11 O21 W9 92.1(9) . . ?
Si2 O22' O21' 57.8(12) . . ?
Si2 O22' O21 55.3(12) . . ?
O21' O22' O21 98.2(17) . . ?
Si2 O22' W12 127.9(13) . . ?
O21' O22' W12 70.1(11) . . ?
O21 O22' W12 142.2(15) . . ?
Si2 O22' W11 123.8(13) . . ?
O21' O22' W11 140.1(15) . . ?
O21 O22' W11 68.5(12) . . ?
W12 O22' W11 97.0(9) . . ?
Si2 O22 W8 120.2(13) . . ?
Si2 O22 W9 117.8(14) . . ?
W8 O22 W9 97.9(9) . . ?
Si2 O22 W7 119.9(12) . . ?
W8 O22 W7 98.7(10) . . ?
W9 O22 W7 97.4(9) . . ?
W9 O23 W8 138.8(16) . . ?
W10 O24 W11 135.7(16) . . ?
W12 O27 W10 135.6(15) . 2_565 ?
W7 O28 W10 135.0(12) . 2_565 ?
W8 O29 W11 139.0(13) . 2_565 ?
W8 O32 W12 135.2(12) 2_565 . ?
W12 O33 W7 137.0(12) . . ?
W9 O34 W10 139.2(14) . . ?
W12 O35 W11 136.8(16) . . ?
W11 O37 W9 139.6(14) . . ?
W9 O39 W7 139.9(19) . . ?
W7 O40 W8 132.6(19) . . ?
N4 Ag1 N1 165.6(8) . . ?
N4 Ag1 Ag1 113.4(5) . 2_546 ?
N1 Ag1 Ag1 79.5(6) . 2_546 ?
N2 Ag2 N5 168.6(8) . . ?
N3 Ag3 N6 171.8(8) . . ?
N1 C1 C2 111(3) . . ?
C3 C2 C1 104(2) . . ?
C3 C2 C4 124(2) . . ?
C1 C2 C4 130(2) . . ?
C2 C3 N2 113(2) . . ?
C5 C4 C2 117(3) . . ?
C4 C5 C6 121(4) . . ?
C7 C6 C07 54(5) . . ?
C7 C6 C5 120(7) . . ?
C07 C6 C5 119(5) . . ?
C9 C8 N3 110(2) . . ?
C10 C9 C8 107(2) . . ?
C10 C9 C11 124(2) . . ?
C8 C9 C11 128(2) . . ?
C9 C10 N4 110(2) . . ?
C9 C11 C12 112(2) . . ?
C11 C12 C13 110(2) . . ?
C14 C13 C12 115(2) . . ?
N5 C15 C16 107(2) . . ?
C17 C16 C15 107(2) . . ?
C16 C17 N6 110(2) . . ?
C1 N1 N2 107(2) . . ?
C1 N1 Ag1 132.1(19) . . ?
N2 N1 Ag1 120.1(15) . . ?
C3 N2 N1 104.3(19) . . ?
C3 N2 Ag2 133.3(17) . . ?
N1 N2 Ag2 122.4(15) . . ?
N4 N3 C8 105.5(18) . . ?
N4 N3 Ag3 123.1(14) . . ?
C8 N3 Ag3 131.4(17) . . ?
C10 N4 N3 107.1(18) . . ?
C10 N4 Ag1 134.8(17) . . ?
N3 N4 Ag1 116.5(13) . . ?
C15 N5 N6 111.0(19) . . ?
C15 N5 Ag2 130.9(16) . . ?
N6 N5 Ag2 117.7(14) . . ?
C17 N6 N5 105.0(19) . . ?
C17 N6 Ag3 133.0(16) . . ?
N5 N6 Ag3 121.7(14) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        27.16
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         4.453
_refine_diff_density_min         -6.684
_refine_diff_density_rms         0.433



_database_code_depnum_ccdc_archive 'CCDC 1005811'
#######################################################################
#
#                 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_compound-4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H56 Ag5 Mo24 N8 O86 P2'
_chemical_formula_weight         4785

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.928(5)
_cell_length_b                   12.117(5)
_cell_length_c                   18.608(5)
_cell_angle_alpha                94.672(5)
_cell_angle_beta                 107.070(5)
_cell_angle_gamma                110.939(5)
_cell_volume                     2348.3(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2229
_exptl_absorpt_coefficient_mu    4.255
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            11764
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8287
_reflns_number_gt                7063
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0490P)²+17.7730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8204
_refine_ls_number_parameters     686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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
P1 P 0.87958(13) 0.70294(12) 1.24011(8) 0.0120(3) Uani 1 1 d . . .
Mo1 Mo 1.00578(5) 0.98751(5) 1.36797(3) 0.02258(13) Uani 1 1 d . . .
Mo2 Mo 0.75751(6) 0.42711(5) 1.10473(3) 0.02807(14) Uani 1 1 d . . .
Mo3 Mo 0.60908(5) 0.46197(5) 1.24840(3) 0.02576(14) Uani 1 1 d . . .
Mo4 Mo 1.18884(5) 0.70114(5) 1.31497(3) 0.02618(14) Uani 1 1 d . . .
Mo5 Mo 0.93089(5) 0.45571(5) 1.30942(3) 0.02299(13) Uani 1 1 d . . .
Mo6 Mo 0.71439(5) 0.73584(5) 1.36596(3) 0.02197(13) Uani 1 1 d . . .
Mo7 Mo 0.84788(6) 0.96186(5) 1.17829(3) 0.02773(14) Uani 1 1 d . . .
Mo8 Mo 1.14126(5) 0.95471(5) 1.23433(3) 0.02639(14) Uani 1 1 d . . .
Mo9 Mo 1.03076(5) 0.71903(5) 1.43721(3) 0.02384(13) Uani 1 1 d . . .
Mo10 Mo 0.73692(6) 0.67786(6) 1.04029(3) 0.03042(15) Uani 1 1 d . . .
Mo11 Mo 0.56820(5) 0.69780(6) 1.17364(3) 0.02826(14) Uani 1 1 d . . .
Mo12 Mo 1.02592(6) 0.65692(6) 1.10757(3) 0.03012(15) Uani 1 1 d . . .
O1 O 0.7500(4) 0.6655(3) 1.2521(2) 0.0158(8) Uani 1 1 d . . .
O1W O 1.3923(6) 1.0707(6) 1.4400(4) 0.0609(17) Uani 1 1 d . . .
O2 O 0.8595(4) 0.6427(3) 1.1586(2) 0.0171(8) Uani 1 1 d . . .
O2W O 1.5315(6) 0.9467(6) 1.4017(4) 0.0586(17) Uani 1 1 d . . .
O3 O 0.9674(4) 0.6622(3) 1.2995(2) 0.0159(8) Uani 1 1 d . . .
O4 O 0.9413(4) 0.8405(3) 1.2501(2) 0.0161(8) Uani 1 1 d . . .
O5 O 0.6557(5) 0.6809(5) 0.9513(3) 0.0381(12) Uani 1 1 d . . .
O6 O 1.1258(5) 0.6568(4) 1.0600(3) 0.0338(11) Uani 1 1 d . . .
O7 O 1.3394(4) 0.7098(4) 1.3347(3) 0.0331(11) Uani 1 1 d . . .
O8 O 0.8942(5) 0.6846(4) 1.0290(3) 0.0299(10) Uani 1 1 d . . .
O9 O 0.4313(4) 0.7136(4) 1.1304(3) 0.0340(11) Uani 1 1 d . . .
O10 O 0.5888(4) 0.7473(4) 1.2818(2) 0.0241(9) Uani 1 1 d . . .
O11 O 0.6994(5) 0.2836(4) 1.0584(3) 0.0356(12) Uani 1 1 d . . .
O12 O 0.9265(4) 0.3224(4) 1.3287(3) 0.0305(11) Uani 1 1 d . . .
O13 O 1.0512(5) 1.1023(4) 1.4401(3) 0.0309(11) Uani 1 1 d . . .
O14 O 1.0889(4) 0.8298(4) 1.1520(3) 0.0267(10) Uani 1 1 d . . .
O15 O 0.6144(4) 0.6546(4) 1.0911(2) 0.0265(10) Uani 1 1 d . . .
O16 O 0.6188(4) 0.5589(4) 1.3365(2) 0.0232(9) Uani 1 1 d . . .
O17 O 0.6665(5) 0.7650(4) 1.4387(3) 0.0304(11) Uani 1 1 d . . .
O18 O 0.8033(5) 1.0632(4) 1.1366(3) 0.0339(11) Uani 1 1 d . . .
O19 O 0.9125(4) 1.0408(4) 1.2831(3) 0.0243(9) Uani 1 1 d . . .
O20 O 1.1026(4) 0.5307(4) 1.3169(2) 0.0228(9) Uani 1 1 d . . .
O21 O 1.0938(5) 0.7466(5) 1.5335(2) 0.0303(11) Uani 1 1 d . . .
O22 O 1.1156(4) 0.6476(4) 1.2050(2) 0.0263(10) Uani 1 1 d . . .
O23 O 1.1423(4) 1.0374(4) 1.3310(3) 0.0255(10) Uani 1 1 d . . .
O24 O 0.6902(5) 0.5007(4) 1.0271(2) 0.0293(10) Uani 1 1 d . . .
O25 O 0.6449(4) 0.4258(4) 1.1557(2) 0.0246(9) Uani 1 1 d . . .
O26 O 0.7593(4) 0.4440(4) 1.3010(2) 0.0224(9) Uani 1 1 d . . .
O27 O 0.4946(4) 0.3304(4) 1.2454(3) 0.0323(11) Uani 1 1 d . . .
O28 O 1.1858(4) 0.7355(4) 1.4150(2) 0.0238(9) Uani 1 1 d . . .
O29 O 0.5063(4) 0.5376(4) 1.1878(2) 0.0239(9) Uani 1 1 d . . .
O30 O 0.6954(4) 0.8571(4) 1.1872(3) 0.0245(10) Uani 1 1 d . . .
O31 O 1.2793(5) 1.0551(4) 1.2332(3) 0.0356(12) Uani 1 1 d . . .
O32 O 0.8691(4) 0.4226(4) 1.2025(2) 0.0240(9) Uani 1 1 d . . .
O33 O 0.8365(4) 0.8849(4) 1.3677(2) 0.0222(9) Uani 1 1 d . . .
O34 O 1.2015(4) 0.8536(4) 1.2984(3) 0.0265(10) Uani 1 1 d . . .
O35 O 0.9844(4) 0.5485(4) 1.4148(2) 0.0228(9) Uani 1 1 d . . .
O36 O 1.0601(4) 0.8768(4) 1.4164(2) 0.0219(9) Uani 1 1 d . . .
O37 O 0.8598(4) 0.6957(4) 1.4169(2) 0.0212(9) Uani 1 1 d . . .
O38 O 0.9166(5) 0.4933(4) 1.0817(3) 0.0297(10) Uani 1 1 d . . .
O39 O 0.8106(4) 0.8383(4) 1.0905(2) 0.0258(10) Uani 1 1 d . . .
O40 O 1.0243(4) 1.0184(4) 1.1820(3) 0.0253(10) Uani 1 1 d . . .
Ag1 Ag 1.05243(6) 0.75291(7) 0.92574(4) 0.05277(19) Uani 1 1 d . . .
Ag2 Ag 1.0000 1.0000 1.0000 0.0904(5) Uani 1 2 d S . .
Ag3 Ag 0.76593(7) 0.48226(6) 0.91529(3) 0.04434(16) Uani 1 1 d . . .
C1 C 1.3180(7) 0.9179(7) 1.0536(4) 0.0372(17) Uani 1 1 d . . .
H1A H 1.3548 0.8625 1.0507 0.045 Uiso 1 1 calc R . .
C2 C 1.3813(6) 1.0313(5) 1.0952(3) 0.0215(13) Uani 1 1 d . . .
C3 C 1.2949(9) 1.0776(7) 1.0851(4) 0.044(2) Uani 1 1 d . . .
H3A H 1.3113 1.1557 1.1077 0.053 Uiso 1 1 calc R . .
C4 C 1.5148(8) 1.0928(8) 1.1451(5) 0.049(2) Uani 1 1 d . . .
H4A H 1.5348 1.1781 1.1602 0.059 Uiso 1 1 calc R . .
H4B H 1.5694 1.0853 1.1170 0.059 Uiso 1 1 calc R . .
C5 C 1.5424(7) 1.0405(7) 1.2166(5) 0.0410(19) Uani 1 1 d . . .
H5A H 1.4779 1.0334 1.2398 0.049 Uiso 1 1 calc R . .
H5B H 1.5402 0.9606 1.2030 0.049 Uiso 1 1 calc R . .
C6 C 1.6715(7) 1.1219(7) 1.2724(5) 0.0433(19) Uani 1 1 d . . .
H6A H 1.6687 1.1972 1.2920 0.052 Uiso 1 1 calc R . .
H6B H 1.7328 1.1404 1.2459 0.052 Uiso 1 1 calc R . .
C7 C 1.7139(6) 1.0676(7) 1.3366(4) 0.0319(16) Uani 1 1 d . . .
H7A H 1.7966 1.1230 1.3712 0.048 Uiso 1 1 calc R . .
H7B H 1.7194 0.9943 1.3175 0.048 Uiso 1 1 calc R . .
H7C H 1.6538 1.0498 1.3632 0.048 Uiso 1 1 calc R . .
C8 C 0.7055(6) 0.5461(6) 0.7460(4) 0.0291(15) Uani 1 1 d . . .
H8A H 0.6249 0.4831 0.7259 0.035 Uiso 1 1 calc R . .
C9 C 0.7547(5) 0.6296(5) 0.7074(3) 0.0165(12) Uani 1 1 d . . .
C10 C 0.8710(7) 0.7025(6) 0.7568(4) 0.0345(16) Uani 1 1 d . . .
H10A H 0.9279 0.7693 0.7463 0.041 Uiso 1 1 calc R . .
C11 C 0.6925(9) 0.6469(8) 0.6311(4) 0.046(2) Uani 1 1 d . . .
H11A H 0.6981 0.7291 0.6349 0.056 Uiso 1 1 calc R . .
H11B H 0.6027 0.5926 0.6119 0.056 Uiso 1 1 calc R . .
C12 C 0.7609(10) 0.6203(10) 0.5720(6) 0.079(4) Uani 1 1 d . . .
H12A H 0.7580 0.6720 0.5349 0.095 Uiso 1 1 calc R . .
H12B H 0.8499 0.6377 0.6001 0.095 Uiso 1 1 calc R . .
C13 C 0.6966(10) 0.4981(10) 0.5337(6) 0.076(3) Uani 1 1 d . . .
H13A H 0.6095 0.4821 0.5021 0.091 Uiso 1 1 calc R . .
H13B H 0.6936 0.4463 0.5708 0.091 Uiso 1 1 calc R . .
C14 C 0.7694(7) 0.4726(7) 0.4832(4) 0.0328(16) Uani 1 1 d . . .
H14A H 0.7280 0.3891 0.4574 0.049 Uiso 1 1 calc R . .
H14B H 0.8558 0.4899 0.5149 0.049 Uiso 1 1 calc R . .
H14C H 0.7699 0.5227 0.4458 0.049 Uiso 1 1 calc R . .
N1 N 1.1835(7) 0.9997(6) 1.0392(4) 0.0430(16) Uani 1 1 d . . .
N2 N 1.1999(6) 0.8960(6) 1.0185(3) 0.0349(14) Uani 1 1 d . . .
N3 N 0.8933(5) 0.6665(5) 0.8220(3) 0.0313(13) Uani 1 1 d . . .
N4 N 0.7862(5) 0.5656(5) 0.8150(3) 0.0272(12) Uani 1 1 d . . .
O3W O 1.5686(11) 1.2469(10) 1.3954(6) 0.120(3) Uiso 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
P1 O4 1.532(4) . ?
P1 O2 1.540(4) . ?
P1 O3 1.530(4) . ?
P1 O1 1.537(4) . ?
Mo1 O13 1.662(4) . ?
Mo1 O23 1.874(4) . ?
Mo1 O36 1.873(4) . ?
Mo1 O19 1.949(4) . ?
Mo1 O33 1.955(4) . ?
Mo1 O4 2.443(4) . ?
Mo2 O11 1.671(5) . ?
Mo2 O25 1.855(4) . ?
Mo2 O24 1.889(5) . ?
Mo2 O32 1.931(4) . ?
Mo2 O38 1.968(5) . ?
Mo2 O2 2.428(4) . ?
Mo3 O27 1.672(5) . ?
Mo3 O26 1.871(4) . ?
Mo3 O16 1.886(4) . ?
Mo3 O25 1.947(4) . ?
Mo3 O29 1.943(4) . ?
Mo3 O1 2.420(4) . ?
Mo4 O7 1.687(5) . ?
Mo4 O34 1.858(5) . ?
Mo4 O28 1.887(4) . ?
Mo4 O22 1.923(4) . ?
Mo4 O20 1.959(5) . ?
Mo4 O3 2.433(4) . ?
Mo5 O12 1.669(5) . ?
Mo5 O32 1.861(4) . ?
Mo5 O20 1.877(4) . ?
Mo5 O26 1.958(4) . ?
Mo5 O35 1.978(4) . ?
Mo5 O3 2.414(4) . ?
Mo6 O17 1.674(4) . ?
Mo6 O33 1.862(4) . ?
Mo6 O10 1.876(4) . ?
Mo6 O37 1.964(4) . ?
Mo6 O16 1.973(5) . ?
Mo6 O1 2.426(4) . ?
Mo7 O18 1.665(5) . ?
Mo7 O30 1.873(4) . ?
Mo7 O19 1.897(4) . ?
Mo7 O40 1.944(5) . ?
Mo7 O39 1.952(4) . ?
Mo7 O4 2.409(4) . ?
Mo8 O31 1.669(5) . ?
Mo8 O14 1.847(4) . ?
Mo8 O40 1.893(5) . ?
Mo8 O34 1.950(5) . ?
Mo8 O23 1.981(4) . ?
Mo8 O4 2.410(4) . ?
Mo9 O21 1.678(4) . ?
Mo9 O37 1.871(4) . ?
Mo9 O35 1.912(4) . ?
Mo9 O36 1.910(4) . ?
Mo9 O28 1.957(4) . ?
Mo9 O3 2.412(4) . ?
Mo10 O5 1.667(5) . ?
Mo10 O39 1.851(4) . ?
Mo10 O15 1.917(5) . ?
Mo10 O8 1.923(5) . ?
Mo10 O24 1.989(5) . ?
Mo10 O2 2.424(4) . ?
Mo11 O9 1.682(5) . ?
Mo11 O15 1.872(4) . ?
Mo11 O29 1.885(4) . ?
Mo11 O30 1.922(5) . ?
Mo11 O10 1.970(4) . ?
Mo11 O1 2.414(4) . ?
Mo12 O6 1.681(4) . ?
Mo12 O22 1.851(5) . ?
Mo12 O38 1.868(5) . ?
Mo12 O14 1.966(5) . ?
Mo12 O8 1.956(5) . ?
Mo12 O2 2.401(4) . ?
O6 Ag3 2.459(5) 2_767 ?
O9 Ag3 2.529(5) 2_667 ?
O24 Ag3 2.524(5) . ?
Ag1 N3 2.128(6) . ?
Ag1 N2 2.152(6) . ?
Ag2 N1 2.096(7) . ?
Ag2 N1 2.096(7) 2_777 ?
Ag3 N4 2.227(6) . ?
Ag3 O6 2.459(5) 2_767 ?
Ag3 O9 2.529(5) 2_667 ?
C1 N2 1.282(10) . ?
C1 C2 1.341(10) . ?
C2 C3 1.315(11) . ?
C2 C4 1.458(10) . ?
C3 N1 1.301(11) . ?
C4 C5 1.520(12) . ?
C5 C6 1.493(11) . ?
C6 C7 1.459(11) . ?
C8 N4 1.301(9) . ?
C8 C9 1.351(9) . ?
C9 C10 1.340(9) . ?
C9 C11 1.466(9) . ?
C10 N3 1.308(9) . ?
C11 C12 1.625(15) . ?
C12 C13 1.409(15) . ?
C13 C14 1.534(14) . ?
N1 N2 1.381(9) . ?
N3 N4 1.379(8) . ?

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
O4 P1 O2 109.4(2) . . ?
O4 P1 O3 109.4(2) . . ?
O2 P1 O3 109.5(2) . . ?
O4 P1 O1 109.8(2) . . ?
O2 P1 O1 109.6(2) . . ?
O3 P1 O1 109.1(2) . . ?
O13 Mo1 O23 102.0(2) . . ?
O13 Mo1 O36 103.4(2) . . ?
O23 Mo1 O36 92.49(19) . . ?
O13 Mo1 O19 100.7(2) . . ?
O23 Mo1 O19 87.3(2) . . ?
O36 Mo1 O19 155.43(18) . . ?
O13 Mo1 O33 101.6(2) . . ?
O23 Mo1 O33 156.18(18) . . ?
O36 Mo1 O33 85.30(19) . . ?
O19 Mo1 O33 85.09(18) . . ?
O13 Mo1 O4 171.6(2) . . ?
O23 Mo1 O4 73.72(16) . . ?
O36 Mo1 O4 84.13(16) . . ?
O19 Mo1 O4 72.21(16) . . ?
O33 Mo1 O4 82.46(16) . . ?
O11 Mo2 O25 103.3(2) . . ?
O11 Mo2 O24 102.2(2) . . ?
O25 Mo2 O24 94.9(2) . . ?
O11 Mo2 O32 101.1(2) . . ?
O25 Mo2 O32 85.64(19) . . ?
O24 Mo2 O32 155.91(19) . . ?
O11 Mo2 O38 100.1(2) . . ?
O25 Mo2 O38 155.90(19) . . ?
O24 Mo2 O38 85.9(2) . . ?
O32 Mo2 O38 84.1(2) . . ?
O11 Mo2 O2 171.3(2) . . ?
O25 Mo2 O2 84.99(17) . . ?
O24 Mo2 O2 74.15(17) . . ?
O32 Mo2 O2 81.92(16) . . ?
O38 Mo2 O2 72.03(16) . . ?
O27 Mo3 O26 102.8(2) . . ?
O27 Mo3 O16 101.1(2) . . ?
O26 Mo3 O16 92.38(19) . . ?
O27 Mo3 O25 101.9(2) . . ?
O26 Mo3 O25 85.69(19) . . ?
O16 Mo3 O25 156.84(19) . . ?
O27 Mo3 O29 100.5(2) . . ?
O26 Mo3 O29 156.38(18) . . ?
O16 Mo3 O29 87.24(19) . . ?
O25 Mo3 O29 85.49(19) . . ?
O27 Mo3 O1 170.99(19) . . ?
O26 Mo3 O1 85.20(17) . . ?
O16 Mo3 O1 74.10(16) . . ?
O25 Mo3 O1 82.74(16) . . ?
O29 Mo3 O1 71.96(16) . . ?
O7 Mo4 O34 103.8(2) . . ?
O7 Mo4 O28 101.0(2) . . ?
O34 Mo4 O28 92.7(2) . . ?
O7 Mo4 O22 103.0(2) . . ?
O34 Mo4 O22 86.5(2) . . ?
O28 Mo4 O22 155.41(19) . . ?
O7 Mo4 O20 99.3(2) . . ?
O34 Mo4 O20 156.69(19) . . ?
O28 Mo4 O20 86.18(19) . . ?
O22 Mo4 O20 84.99(19) . . ?
O7 Mo4 O3 170.2(2) . . ?
O34 Mo4 O3 85.03(17) . . ?
O28 Mo4 O3 73.95(16) . . ?
O22 Mo4 O3 81.51(16) . . ?
O20 Mo4 O3 72.28(15) . . ?
O12 Mo5 O32 102.4(2) . . ?
O12 Mo5 O20 100.1(2) . . ?
O32 Mo5 O20 93.94(19) . . ?
O12 Mo5 O26 102.5(2) . . ?
O32 Mo5 O26 85.47(19) . . ?
O20 Mo5 O26 157.02(18) . . ?
O12 Mo5 O35 99.9(2) . . ?
O32 Mo5 O35 157.22(18) . . ?
O20 Mo5 O35 86.76(19) . . ?
O26 Mo5 O35 85.15(17) . . ?
O12 Mo5 O3 170.90(19) . . ?
O32 Mo5 O3 85.15(16) . . ?
O20 Mo5 O3 74.03(16) . . ?
O26 Mo5 O3 83.04(16) . . ?
O35 Mo5 O3 73.14(15) . . ?
O17 Mo6 O33 103.7(2) . . ?
O17 Mo6 O10 101.7(2) . . ?
O33 Mo6 O10 92.85(19) . . ?
O17 Mo6 O37 102.3(2) . . ?
O33 Mo6 O37 86.06(19) . . ?
O10 Mo6 O37 155.58(18) . . ?
O17 Mo6 O16 99.2(2) . . ?
O33 Mo6 O16 156.45(18) . . ?
O10 Mo6 O16 87.74(19) . . ?
O37 Mo6 O16 83.82(18) . . ?
O17 Mo6 O1 170.6(2) . . ?
O33 Mo6 O1 84.98(16) . . ?
O10 Mo6 O1 73.87(16) . . ?
O37 Mo6 O1 81.73(15) . . ?
O16 Mo6 O1 72.57(15) . . ?
O18 Mo7 O30 102.0(2) . . ?
O18 Mo7 O19 100.2(2) . . ?
O30 Mo7 O19 92.10(19) . . ?
O18 Mo7 O40 100.7(2) . . ?
O30 Mo7 O40 157.06(19) . . ?
O19 Mo7 O40 87.37(19) . . ?
O18 Mo7 O39 102.6(2) . . ?
O30 Mo7 O39 85.85(19) . . ?
O19 Mo7 O39 157.00(19) . . ?
O40 Mo7 O39 85.78(19) . . ?
O18 Mo7 O4 171.5(2) . . ?
O30 Mo7 O4 84.56(16) . . ?
O19 Mo7 O4 73.86(16) . . ?
O40 Mo7 O4 73.25(16) . . ?
O39 Mo7 O4 83.14(16) . . ?
O31 Mo8 O14 104.8(2) . . ?
O31 Mo8 O40 101.5(2) . . ?
O14 Mo8 O40 93.5(2) . . ?
O31 Mo8 O34 100.9(2) . . ?
O14 Mo8 O34 86.3(2) . . ?
O40 Mo8 O34 156.92(19) . . ?
O31 Mo8 O23 97.7(2) . . ?
O14 Mo8 O23 156.95(19) . . ?
O40 Mo8 O23 86.86(19) . . ?
O34 Mo8 O23 84.47(19) . . ?
O31 Mo8 O4 169.5(2) . . ?
O14 Mo8 O4 85.11(17) . . ?
O40 Mo8 O4 74.06(17) . . ?
O34 Mo8 O4 82.95(17) . . ?
O23 Mo8 O4 72.83(15) . . ?
O21 Mo9 O37 104.3(2) . . ?
O21 Mo9 O35 99.6(2) . . ?
O37 Mo9 O35 91.22(19) . . ?
O21 Mo9 O36 102.8(2) . . ?
O37 Mo9 O36 87.17(18) . . ?
O35 Mo9 O36 157.17(18) . . ?
O21 Mo9 O28 98.0(2) . . ?
O37 Mo9 O28 157.64(18) . . ?
O35 Mo9 O28 86.33(18) . . ?
O36 Mo9 O28 86.58(19) . . ?
O21 Mo9 O3 169.47(19) . . ?
O37 Mo9 O3 84.58(16) . . ?
O35 Mo9 O3 74.26(15) . . ?
O36 Mo9 O3 82.92(16) . . ?
O28 Mo9 O3 73.35(15) . . ?
O5 Mo10 O39 103.3(2) . . ?
O5 Mo10 O15 103.0(2) . . ?
O39 Mo10 O15 87.04(19) . . ?
O5 Mo10 O8 100.8(2) . . ?
O39 Mo10 O8 92.4(2) . . ?
O15 Mo10 O8 155.62(19) . . ?
O5 Mo10 O24 98.7(2) . . ?
O39 Mo10 O24 157.95(19) . . ?
O15 Mo10 O24 86.7(2) . . ?
O8 Mo10 O24 84.7(2) . . ?
O5 Mo10 O2 169.6(2) . . ?
O39 Mo10 O2 85.58(17) . . ?
O15 Mo10 O2 82.42(16) . . ?
O8 Mo10 O2 73.24(16) . . ?
O24 Mo10 O2 72.65(16) . . ?
O9 Mo11 O15 103.3(2) . . ?
O9 Mo11 O29 101.6(2) . . ?
O15 Mo11 O29 92.6(2) . . ?
O9 Mo11 O30 102.3(2) . . ?
O15 Mo11 O30 86.20(19) . . ?
O29 Mo11 O30 155.70(18) . . ?
O9 Mo11 O10 99.4(2) . . ?
O15 Mo11 O10 157.00(19) . . ?
O29 Mo11 O10 86.34(19) . . ?
O30 Mo11 O10 85.48(19) . . ?
O9 Mo11 O1 170.5(2) . . ?
O15 Mo11 O1 85.01(17) . . ?
O29 Mo11 O1 72.99(16) . . ?
O30 Mo11 O1 82.73(16) . . ?
O10 Mo11 O1 72.69(15) . . ?
O6 Mo12 O22 102.0(2) . . ?
O6 Mo12 O38 100.9(2) . . ?
O22 Mo12 O38 93.4(2) . . ?
O6 Mo12 O14 101.8(2) . . ?
O22 Mo12 O14 84.72(19) . . ?
O38 Mo12 O14 157.11(19) . . ?
O6 Mo12 O8 100.4(2) . . ?
O22 Mo12 O8 156.83(19) . . ?
O38 Mo12 O8 88.0(2) . . ?
O14 Mo12 O8 85.07(19) . . ?
O6 Mo12 O2 172.0(2) . . ?
O22 Mo12 O2 84.85(17) . . ?
O38 Mo12 O2 74.26(17) . . ?
O14 Mo12 O2 82.85(16) . . ?
O8 Mo12 O2 73.27(16) . . ?
P1 O1 Mo11 125.1(2) . . ?
P1 O1 Mo6 126.1(2) . . ?
Mo11 O1 Mo6 89.22(13) . . ?
P1 O1 Mo3 126.0(2) . . ?
Mo11 O1 Mo3 89.53(13) . . ?
Mo6 O1 Mo3 89.32(13) . . ?
P1 O2 Mo12 125.6(2) . . ?
P1 O2 Mo10 125.2(2) . . ?
Mo12 O2 Mo10 90.09(13) . . ?
P1 O2 Mo2 125.7(2) . . ?
Mo12 O2 Mo2 89.28(13) . . ?
Mo10 O2 Mo2 89.57(13) . . ?
P1 O3 Mo5 125.8(2) . . ?
P1 O3 Mo9 126.0(2) . . ?
Mo5 O3 Mo9 89.96(13) . . ?
P1 O3 Mo4 125.6(2) . . ?
Mo5 O3 Mo4 89.00(13) . . ?
Mo9 O3 Mo4 88.87(13) . . ?
P1 O4 Mo7 126.0(2) . . ?
P1 O4 Mo8 126.1(2) . . ?
Mo7 O4 Mo8 89.11(13) . . ?
P1 O4 Mo1 125.5(2) . . ?
Mo7 O4 Mo1 89.16(13) . . ?
Mo8 O4 Mo1 89.19(13) . . ?
Mo12 O6 Ag3 117.4(2) . 2_767 ?
Mo10 O8 Mo12 123.4(2) . . ?
Mo11 O9 Ag3 114.2(2) . 2_667 ?
Mo6 O10 Mo11 124.2(2) . . ?
Mo8 O14 Mo12 151.1(3) . . ?
Mo11 O15 Mo10 150.9(3) . . ?
Mo3 O16 Mo6 123.9(2) . . ?
Mo7 O19 Mo1 124.7(2) . . ?
Mo5 O20 Mo4 124.7(2) . . ?
Mo12 O22 Mo4 153.1(3) . . ?
Mo1 O23 Mo8 124.2(2) . . ?
Mo2 O24 Mo10 123.6(2) . . ?
Mo2 O24 Ag3 111.5(2) . . ?
Mo10 O24 Ag3 95.61(18) . . ?
Mo2 O25 Mo3 151.6(2) . . ?
Mo3 O26 Mo5 150.2(2) . . ?
Mo4 O28 Mo9 123.8(2) . . ?
Mo11 O29 Mo3 125.5(2) . . ?
Mo7 O30 Mo11 151.5(3) . . ?
Mo5 O32 Mo2 152.3(3) . . ?
Mo6 O33 Mo1 151.9(2) . . ?
Mo4 O34 Mo8 149.8(3) . . ?
Mo9 O35 Mo5 122.6(2) . . ?
Mo1 O36 Mo9 152.1(2) . . ?
Mo9 O37 Mo6 149.6(2) . . ?
Mo12 O38 Mo2 124.4(2) . . ?
Mo10 O39 Mo7 150.1(2) . . ?
Mo8 O40 Mo7 123.6(2) . . ?
N3 Ag1 N2 159.0(2) . . ?
N1 Ag2 N1 179.999(3) . 2_777 ?
N4 Ag3 O6 113.56(18) . 2_767 ?
N4 Ag3 O24 140.72(18) . . ?
O6 Ag3 O24 105.13(15) 2_767 . ?
N4 Ag3 O9 109.12(18) . 2_667 ?
O6 Ag3 O9 82.05(17) 2_767 2_667 ?
O24 Ag3 O9 82.09(16) . 2_667 ?
N2 C1 C2 111.0(7) . . ?
C3 C2 C1 105.2(7) . . ?
C3 C2 C4 125.2(7) . . ?
C1 C2 C4 129.5(7) . . ?
C2 C3 N1 110.9(7) . . ?
C2 C4 C5 111.7(6) . . ?
C6 C5 C4 109.0(7) . . ?
C5 C6 C7 112.1(7) . . ?
N4 C8 C9 110.9(6) . . ?
C10 C9 C8 105.0(6) . . ?
C10 C9 C11 126.0(7) . . ?
C8 C9 C11 128.7(7) . . ?
N3 C10 C9 110.4(6) . . ?
C9 C11 C12 110.2(6) . . ?
C13 C12 C11 109.1(9) . . ?
C12 C13 C14 108.2(9) . . ?
C3 N1 N2 106.4(7) . . ?
C3 N1 Ag2 134.2(6) . . ?
N2 N1 Ag2 119.3(5) . . ?
C1 N2 N1 106.4(6) . . ?
C1 N2 Ag1 132.0(5) . . ?
N1 N2 Ag1 120.3(5) . . ?
C10 N3 N4 107.2(6) . . ?
C10 N3 Ag1 128.3(5) . . ?
N4 N3 Ag1 124.2(4) . . ?
C8 N4 N3 106.5(6) . . ?
C8 N4 Ag3 131.6(5) . . ?
N3 N4 Ag3 121.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.429
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.160
_database_code_depnum_ccdc_archive 'CCDC 1005812'
