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

#######################################################################
#
#                 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
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# 
#  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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H24 Cu2 Mo12 N16 O46.50 P S2'
_chemical_formula_weight         2461.88

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'
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'
Mo Mo -1.6832 0.6857 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   16.380(2)
_cell_length_b                   20.382(3)
_cell_length_c                   31.993(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.917(2)
_cell_angle_gamma                90.00
_cell_volume                     10579(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5647
_cell_measurement_theta_min      27.939
_cell_measurement_theta_max      2.571

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9320
_exptl_absorpt_coefficient_mu    3.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_T_max  0.7047
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27923
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9309
_reflns_number_gt                7677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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. 
 During the refinement, the command 'omit 0 50' was used to omit the weak 
 reflections above  50 degree. The command 'isor' was also used to restrain
 the non-H atoms with ADP problems.  These atoms are as follows: C8 N14 N15.
 DFIX instruction was used to restrain the bond  length between N15 and N16 
 and N14 and n15. 
 In order to subtract the contribution from the disordered solvent molecules, 
 the SQUEEZE command was applied. 
;

_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)+(0.0703P)²+290.1375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9309
_refine_ls_number_parameters     770
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
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 0.000 0.914 0.250 229.2 51.0
2 0.000 0.086 0.750 229.2 53.4
3 0.500 0.414 0.250 229.2 51.0
4 0.500 0.586 0.750 229.2 53.3
_platon_squeeze_details          
;
SQUEEZE removed 2.5 water molecules per formula unit. This 
valueis calculated based upon volume/count_electrons analysis
and TG experiment.
;

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 0.78612(14) 0.43725(11) 0.11893(7) 0.0104(5) Uani 1 1 d . . .
Mo1 Mo 0.86253(5) 0.35118(4) 0.21315(3) 0.01690(19) Uani 1 1 d . . .
Mo2 Mo 1.00410(5) 0.43509(4) 0.14840(2) 0.01362(18) Uani 1 1 d . . .
Mo3 Mo 0.86621(5) 0.53183(4) 0.20742(3) 0.01527(19) Uani 1 1 d . . .
Mo4 Mo 0.65878(5) 0.33585(4) 0.17357(3) 0.0172(2) Uani 1 1 d . . .
Mo5 Mo 0.80665(5) 0.26453(4) 0.12293(3) 0.01410(19) Uani 1 1 d . . .
Mo6 Mo 0.92340(5) 0.36526(4) 0.05493(2) 0.01311(18) Uani 1 1 d . . .
Mo7 Mo 0.92166(5) 0.53221(4) 0.06633(3) 0.01422(19) Uani 1 1 d . . .
Mo8 Mo 0.76348(5) 0.61198(4) 0.12174(3) 0.01398(18) Uani 1 1 d . . .
Mo9 Mo 0.65650(5) 0.51756(4) 0.18380(3) 0.01567(19) Uani 1 1 d . . .
Mo10 Mo 0.69615(5) 0.34722(4) 0.02869(3) 0.01482(19) Uani 1 1 d . . .
Mo11 Mo 0.70082(5) 0.51481(4) 0.02363(3) 0.01696(19) Uani 1 1 d . . .
Mo12 Mo 0.57126(5) 0.43886(4) 0.08263(3) 0.0176(2) Uani 1 1 d . . .
Cu1 Cu 0.65647(9) 0.79833(8) 0.10687(5) 0.0380(4) Uani 1 1 d . . .
Cu2 Cu 0.94205(15) 0.68748(12) 0.27543(8) 0.0751(6) Uani 1 1 d . . .
S1 S 0.55324(17) 0.67121(13) 0.02903(9) 0.0256(6) Uani 1 1 d . . .
S2 S 0.8096(3) 0.58933(19) 0.33176(13) 0.0649(12) Uani 1 1 d . . .
O1 O 0.7800(4) 0.3744(3) 0.1446(2) 0.0132(13) Uani 1 1 d . . .
O2 O 0.8710(4) 0.4406(3) 0.10386(19) 0.0111(13) Uani 1 1 d . . .
O3 O 0.7739(4) 0.4976(3) 0.14595(19) 0.0122(13) Uani 1 1 d . . .
O4 O 0.7184(4) 0.4358(3) 0.08088(19) 0.0124(13) Uani 1 1 d . . .
O5 O 0.9135(5) 0.3226(3) 0.2582(2) 0.0261(16) Uani 1 1 d . . .
O6 O 1.1007(4) 0.4389(3) 0.1736(2) 0.0210(15) Uani 1 1 d . . .
O7 O 0.9155(4) 0.5639(3) 0.2524(2) 0.0218(15) Uani 1 1 d . . .
O8 O 0.9524(4) 0.3781(3) 0.1804(2) 0.0151(13) Uani 1 1 d . . .
O9 O 0.9491(4) 0.5051(3) 0.1791(2) 0.0150(13) Uani 1 1 d . . .
O10 O 0.8537(4) 0.4403(3) 0.2231(2) 0.0191(15) Uani 1 1 d . . .
O11 O 0.7554(4) 0.3317(3) 0.2192(2) 0.0195(15) Uani 1 1 d . . .
O12 O 0.8623(4) 0.2719(3) 0.1773(2) 0.0166(14) Uani 1 1 d . . .
O13 O 1.0150(4) 0.3784(3) 0.1039(2) 0.0176(14) Uani 1 1 d . . .
O14 O 1.0088(4) 0.5091(3) 0.1078(2) 0.0174(14) Uani 1 1 d . . .
O15 O 0.8398(4) 0.6082(3) 0.1751(2) 0.0157(14) Uani 1 1 d . . .
O16 O 0.7489(4) 0.5375(3) 0.2209(2) 0.0181(14) Uani 1 1 d . . .
O17 O 0.5860(4) 0.3029(3) 0.2004(2) 0.0243(16) Uani 1 1 d . . .
O18 O 0.7022(4) 0.2640(3) 0.1508(2) 0.0166(14) Uani 1 1 d . . .
O19 O 0.8119(4) 0.1835(3) 0.1139(2) 0.0192(15) Uani 1 1 d . . .
O20 O 0.8854(4) 0.3000(3) 0.0953(2) 0.0167(14) Uani 1 1 d . . .
O21 O 0.9739(4) 0.3157(3) 0.0248(2) 0.0182(14) Uani 1 1 d . . .
O22 O 0.9490(4) 0.4473(3) 0.0378(2) 0.0159(14) Uani 1 1 d . . .
O23 O 0.9661(4) 0.5852(3) 0.0362(2) 0.0215(15) Uani 1 1 d . . .
O24 O 0.8667(4) 0.5849(3) 0.09825(19) 0.0148(14) Uani 1 1 d . . .
O25 O 0.7608(4) 0.6937(3) 0.1128(2) 0.0203(15) Uani 1 1 d . . .
O26 O 0.6781(4) 0.6004(3) 0.1525(2) 0.0140(13) Uani 1 1 d . . .
O27 O 0.5780(4) 0.5438(3) 0.2083(2) 0.0242(16) Uani 1 1 d . . .
O28 O 0.6582(4) 0.4290(3) 0.1935(2) 0.0170(14) Uani 1 1 d . . .
O29 O 0.6005(4) 0.3676(3) 0.1247(2) 0.0193(15) Uani 1 1 d . . .
O30 O 0.7271(4) 0.2921(3) 0.0734(2) 0.0158(14) Uani 1 1 d . . .
O31 O 0.8174(4) 0.3619(3) 0.0293(2) 0.0152(14) Uani 1 1 d . . .
O32 O 0.8147(4) 0.5182(3) 0.0299(2) 0.0169(14) Uani 1 1 d . . .
O33 O 0.7111(4) 0.5768(3) 0.0724(2) 0.0174(14) Uani 1 1 d . . .
O34 O 0.5964(4) 0.4946(3) 0.1272(2) 0.0165(14) Uani 1 1 d . . .
O35 O 0.6913(4) 0.4334(3) -0.0016(2) 0.0190(14) Uani 1 1 d . . .
O36 O 0.5903(4) 0.4986(3) 0.0414(2) 0.0200(15) Uani 1 1 d . . .
O37 O 0.5934(4) 0.3680(3) 0.0428(2) 0.0186(15) Uani 1 1 d . . .
O38 O 0.6725(4) 0.2969(3) -0.0128(2) 0.0226(16) Uani 1 1 d . . .
O39 O 0.6749(5) 0.5658(3) -0.0170(2) 0.0251(16) Uani 1 1 d . . .
O40 O 0.4679(4) 0.4350(4) 0.0774(3) 0.0276(17) Uani 1 1 d . . .
O1W O 0.7183(8) 0.8783(7) 0.1041(4) 0.083(4) Uani 1 1 d . . .
O2W O 0.6820(7) 0.8020(5) 0.1675(3) 0.059(3) Uani 1 1 d . . .
O3W O 0.9400(5) 0.7047(4) 0.2155(3) 0.037(2) Uani 1 1 d . . .
O4W O 0.6473(7) 0.9655(5) 0.0582(4) 0.067(3) Uani 1 1 d . . .
N1 N 0.5773(5) 0.7275(4) 0.1093(3) 0.025(2) Uani 1 1 d . . .
N2 N 0.5477(6) 0.7127(5) 0.1469(3) 0.030(2) Uani 1 1 d . . .
N3 N 0.4994(6) 0.6640(5) 0.1420(3) 0.029(2) Uani 1 1 d . . .
N4 N 0.4946(5) 0.6450(4) 0.1011(3) 0.026(2) Uani 1 1 d . . .
N5 N 0.6511(6) 0.7833(5) 0.0447(3) 0.030(2) Uani 1 1 d . . .
N6 N 0.6910(6) 0.8243(4) 0.0204(3) 0.031(2) Uani 1 1 d . . .
N7 N 0.6802(5) 0.8030(5) -0.0178(3) 0.028(2) Uani 1 1 d . . .
N8 N 0.6333(5) 0.7482(4) -0.0188(3) 0.0240(19) Uani 1 1 d . . .
N9 N 0.9467(8) 0.6683(6) 0.3370(4) 0.049(3) Uani 1 1 d . . .
N10 N 0.9960(8) 0.7009(6) 0.3690(5) 0.062(4) Uani 1 1 d . . .
N11 N 0.9684(8) 0.6919(7) 0.4045(4) 0.060(4) Uani 1 1 d . . .
N12 N 0.9031(7) 0.6533(6) 0.3969(3) 0.045(3) Uani 1 1 d . . .
N13 N 0.8157(7) 0.6772(5) 0.2666(3) 0.038(2) Uani 1 1 d . . .
N14 N 0.7616(9) 0.7043(6) 0.2373(4) 0.066(4) Uani 1 1 d DU . .
N15 N 0.6872(8) 0.6882(7) 0.2400(4) 0.071(4) Uani 1 1 d DU . .
N16 N 0.6945(7) 0.6479(6) 0.2742(4) 0.065(4) Uani 1 1 d D . .
C1 C 0.5435(6) 0.6837(5) 0.0820(3) 0.024(2) Uani 1 1 d . . .
C2 C 0.4401(7) 0.5904(5) 0.0836(4) 0.028(2) Uani 1 1 d . . .
H2A H 0.3867 0.6075 0.0729 0.041 Uiso 1 1 calc R . .
H2B H 0.4349 0.5590 0.1055 0.041 Uiso 1 1 calc R . .
H2C H 0.4635 0.5694 0.0611 0.041 Uiso 1 1 calc R . .
C3 C 0.6157(6) 0.7371(5) 0.0201(3) 0.022(2) Uani 1 1 d . . .
C4 C 0.6109(7) 0.7106(5) -0.0569(4) 0.032(3) Uani 1 1 d . . .
H4A H 0.6379 0.6687 -0.0541 0.047 Uiso 1 1 calc R . .
H4B H 0.6277 0.7338 -0.0804 0.047 Uiso 1 1 calc R . .
H4C H 0.5523 0.7043 -0.0616 0.047 Uiso 1 1 calc R . .
C5 C 0.8898(9) 0.6386(6) 0.3562(4) 0.043(3) Uani 1 1 d . . .
C6 C 0.8563(8) 0.6326(7) 0.4315(4) 0.046(3) Uani 1 1 d . . .
H6A H 0.8899 0.6038 0.4504 0.069 Uiso 1 1 calc R . .
H6B H 0.8070 0.6100 0.4196 0.069 Uiso 1 1 calc R . .
H6C H 0.8419 0.6705 0.4466 0.069 Uiso 1 1 calc R . .
C7 C 0.7731(7) 0.6432(7) 0.2890(4) 0.040(3) Uani 1 1 d . . .
C8 C 0.6238(14) 0.6205(13) 0.2915(8) 0.113(8) Uani 1 1 d U . .
H8A H 0.6340 0.5751 0.2984 0.169 Uiso 1 1 calc R . .
H8B H 0.5755 0.6242 0.2710 0.169 Uiso 1 1 calc R . .
H8C H 0.6156 0.6441 0.3165 0.169 Uiso 1 1 calc R . .


_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 1.530(6) . ?
P1 O3 1.532(6) . ?
P1 O1 1.533(6) . ?
P1 O2 1.535(6) . ?
Mo1 O5 1.667(7) . ?
Mo1 O11 1.834(7) . ?
Mo1 O10 1.854(7) . ?
Mo1 O12 1.981(7) . ?
Mo1 O8 1.997(6) . ?
Mo1 O1 2.459(6) . ?
Mo2 O6 1.675(6) . ?
Mo2 O8 1.832(6) . ?
Mo2 O13 1.862(6) . ?
Mo2 O14 1.999(7) . ?
Mo2 O9 2.014(6) . ?
Mo2 O2 2.437(6) . ?
Mo3 O7 1.682(7) . ?
Mo3 O9 1.817(6) . ?
Mo3 O15 1.885(7) . ?
Mo3 O10 1.949(7) . ?
Mo3 O16 2.029(6) . ?
Mo3 O3 2.413(6) . ?
Mo4 O17 1.699(6) . ?
Mo4 O18 1.823(6) . ?
Mo4 O29 1.835(7) . ?
Mo4 O11 2.001(7) . ?
Mo4 O28 2.002(6) . ?
Mo4 O1 2.434(6) . ?
Mo5 O19 1.681(6) . ?
Mo5 O20 1.811(6) . ?
Mo5 O12 1.856(6) . ?
Mo5 O30 1.989(6) . ?
Mo5 O18 2.035(6) . ?
Mo5 O1 2.401(6) . ?
Mo6 O21 1.689(6) . ?
Mo6 O31 1.817(6) . ?
Mo6 O22 1.827(6) . ?
Mo6 O20 2.012(7) . ?
Mo6 O13 2.032(7) . ?
Mo6 O2 2.432(6) . ?
Mo7 O23 1.679(7) . ?
Mo7 O24 1.806(6) . ?
Mo7 O14 1.871(7) . ?
Mo7 O32 1.988(6) . ?
Mo7 O22 2.034(6) . ?
Mo7 O2 2.427(6) . ?
Mo8 O25 1.690(7) . ?
Mo8 O26 1.832(6) . ?
Mo8 O33 1.837(7) . ?
Mo8 O15 1.974(6) . ?
Mo8 O24 2.019(6) . ?
Mo8 O3 2.456(6) . ?
Mo9 O27 1.683(7) . ?
Mo9 O28 1.831(6) . ?
Mo9 O16 1.837(7) . ?
Mo9 O34 1.994(7) . ?
Mo9 O26 2.020(6) . ?
Mo9 O3 2.444(6) . ?
Mo10 O38 1.680(7) . ?
Mo10 O30 1.835(7) . ?
Mo10 O37 1.850(6) . ?
Mo10 O35 2.003(7) . ?
Mo10 O31 2.006(6) . ?
Mo10 O4 2.452(6) . ?
Mo11 O39 1.673(7) . ?
Mo11 O35 1.843(7) . ?
Mo11 O32 1.849(7) . ?
Mo11 O33 1.996(7) . ?
Mo11 O36 1.997(7) . ?
Mo11 O4 2.427(6) . ?
Mo12 O40 1.681(7) . ?
Mo12 O34 1.826(6) . ?
Mo12 O36 1.854(7) . ?
Mo12 O29 1.992(7) . ?
Mo12 O37 1.993(7) . ?
Mo12 O4 2.420(6) . ?
Cu1 O1W 1.927(12) . ?
Cu1 O2W 1.928(9) . ?
Cu1 N1 1.950(9) . ?
Cu1 N5 2.002(10) . ?
Cu2 O3W 1.944(9) . ?
Cu2 O3W 1.946(8) 2_755 ?
Cu2 N9 2.000(11) . ?
Cu2 N13 2.061(11) . ?
Cu2 Cu2 2.665(5) 2_755 ?
S1 C3 1.737(11) . ?
S1 C1 1.742(11) . ?
S2 C5 1.749(15) . ?
S2 C7 1.793(16) . ?
O3W Cu2 1.946(8) 2_755 ?
N1 C1 1.317(14) . ?
N1 N2 1.388(13) . ?
N2 N3 1.267(13) . ?
N3 N4 1.356(13) . ?
N4 C1 1.331(14) . ?
N4 C2 1.486(14) . ?
N5 C3 1.310(14) . ?
N5 N6 1.369(13) . ?
N6 N7 1.286(14) . ?
N7 N8 1.355(12) . ?
N8 C3 1.334(13) . ?
N8 C4 1.443(14) . ?
N9 C5 1.329(17) . ?
N9 N10 1.383(17) . ?
N10 N11 1.294(18) . ?
N11 N12 1.324(16) . ?
N12 C5 1.325(17) . ?
N12 C6 1.491(16) . ?
N13 C7 1.272(17) . ?
N13 N14 1.319(17) . ?
N14 N15 1.276(9) . ?
N15 N16 1.362(9) . ?
N16 C7 1.312(17) . ?
N16 C8 1.46(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
O4 P1 O3 109.2(3) . . ?
O4 P1 O1 108.4(4) . . ?
O3 P1 O1 110.2(3) . . ?
O4 P1 O2 109.9(4) . . ?
O3 P1 O2 109.6(3) . . ?
O1 P1 O2 109.5(3) . . ?
O5 Mo1 O11 101.9(3) . . ?
O5 Mo1 O10 103.6(3) . . ?
O11 Mo1 O10 95.5(3) . . ?
O5 Mo1 O12 100.1(3) . . ?
O11 Mo1 O12 87.6(3) . . ?
O10 Mo1 O12 154.9(3) . . ?
O5 Mo1 O8 103.4(3) . . ?
O11 Mo1 O8 154.0(3) . . ?
O10 Mo1 O8 84.3(3) . . ?
O12 Mo1 O8 82.2(3) . . ?
O5 Mo1 O1 170.5(3) . . ?
O11 Mo1 O1 73.7(3) . . ?
O10 Mo1 O1 85.3(3) . . ?
O12 Mo1 O1 71.6(2) . . ?
O8 Mo1 O1 80.5(2) . . ?
O6 Mo2 O8 103.9(3) . . ?
O6 Mo2 O13 102.2(3) . . ?
O8 Mo2 O13 97.8(3) . . ?
O6 Mo2 O14 99.1(3) . . ?
O8 Mo2 O14 154.7(3) . . ?
O13 Mo2 O14 87.4(3) . . ?
O6 Mo2 O9 100.9(3) . . ?
O8 Mo2 O9 84.5(3) . . ?
O13 Mo2 O9 155.4(3) . . ?
O14 Mo2 O9 80.9(3) . . ?
O6 Mo2 O2 171.2(3) . . ?
O8 Mo2 O2 84.9(2) . . ?
O13 Mo2 O2 75.7(2) . . ?
O14 Mo2 O2 72.4(2) . . ?
O9 Mo2 O2 80.1(2) . . ?
O7 Mo3 O9 103.8(3) . . ?
O7 Mo3 O15 101.3(3) . . ?
O9 Mo3 O15 96.0(3) . . ?
O7 Mo3 O10 101.9(3) . . ?
O9 Mo3 O10 87.3(3) . . ?
O15 Mo3 O10 155.1(3) . . ?
O7 Mo3 O16 98.8(3) . . ?
O9 Mo3 O16 156.6(3) . . ?
O15 Mo3 O16 85.3(3) . . ?
O10 Mo3 O16 82.2(3) . . ?
O7 Mo3 O3 169.4(3) . . ?
O9 Mo3 O3 86.2(2) . . ?
O15 Mo3 O3 73.8(2) . . ?
O10 Mo3 O3 81.8(2) . . ?
O16 Mo3 O3 71.6(2) . . ?
O17 Mo4 O18 103.0(3) . . ?
O17 Mo4 O29 104.5(3) . . ?
O18 Mo4 O29 97.3(3) . . ?
O17 Mo4 O11 98.9(3) . . ?
O18 Mo4 O11 86.8(3) . . ?
O29 Mo4 O11 154.5(3) . . ?
O17 Mo4 O28 100.4(3) . . ?
O18 Mo4 O28 155.2(3) . . ?
O29 Mo4 O28 85.0(3) . . ?
O11 Mo4 O28 81.2(3) . . ?
O17 Mo4 O1 170.1(3) . . ?
O18 Mo4 O1 73.9(2) . . ?
O29 Mo4 O1 85.2(3) . . ?
O11 Mo4 O1 71.7(2) . . ?
O28 Mo4 O1 81.7(2) . . ?
O19 Mo5 O20 104.5(3) . . ?
O19 Mo5 O12 102.1(3) . . ?
O20 Mo5 O12 97.7(3) . . ?
O19 Mo5 O30 100.6(3) . . ?
O20 Mo5 O30 86.1(3) . . ?
O12 Mo5 O30 155.2(3) . . ?
O19 Mo5 O18 97.8(3) . . ?
O20 Mo5 O18 156.0(3) . . ?
O12 Mo5 O18 85.6(3) . . ?
O30 Mo5 O18 81.5(3) . . ?
O19 Mo5 O1 168.9(3) . . ?
O20 Mo5 O1 86.5(2) . . ?
O12 Mo5 O1 74.9(2) . . ?
O30 Mo5 O1 80.9(2) . . ?
O18 Mo5 O1 71.4(2) . . ?
O21 Mo6 O31 103.4(3) . . ?
O21 Mo6 O22 103.1(3) . . ?
O31 Mo6 O22 98.2(3) . . ?
O21 Mo6 O20 101.0(3) . . ?
O31 Mo6 O20 84.5(3) . . ?
O22 Mo6 O20 154.4(3) . . ?
O21 Mo6 O13 98.7(3) . . ?
O31 Mo6 O13 155.7(3) . . ?
O22 Mo6 O13 86.3(3) . . ?
O20 Mo6 O13 81.5(3) . . ?
O21 Mo6 O2 171.4(3) . . ?
O31 Mo6 O2 85.1(2) . . ?
O22 Mo6 O2 74.4(2) . . ?
O20 Mo6 O2 80.6(2) . . ?
O13 Mo6 O2 73.1(2) . . ?
O23 Mo7 O24 103.4(3) . . ?
O23 Mo7 O14 102.7(3) . . ?
O24 Mo7 O14 98.0(3) . . ?
O23 Mo7 O32 99.9(3) . . ?
O24 Mo7 O32 87.1(3) . . ?
O14 Mo7 O32 154.9(3) . . ?
O23 Mo7 O22 98.6(3) . . ?
O24 Mo7 O22 156.5(3) . . ?
O14 Mo7 O22 84.9(3) . . ?
O32 Mo7 O22 81.1(3) . . ?
O23 Mo7 O2 169.6(3) . . ?
O24 Mo7 O2 87.0(2) . . ?
O14 Mo7 O2 74.6(2) . . ?
O32 Mo7 O2 81.1(2) . . ?
O22 Mo7 O2 71.3(2) . . ?
O25 Mo8 O26 102.3(3) . . ?
O25 Mo8 O33 104.0(3) . . ?
O26 Mo8 O33 96.3(3) . . ?
O25 Mo8 O15 100.5(3) . . ?
O26 Mo8 O15 88.3(3) . . ?
O33 Mo8 O15 153.4(3) . . ?
O25 Mo8 O24 102.1(3) . . ?
O26 Mo8 O24 154.8(3) . . ?
O33 Mo8 O24 83.6(3) . . ?
O15 Mo8 O24 81.3(3) . . ?
O25 Mo8 O3 171.3(3) . . ?
O26 Mo8 O3 74.6(2) . . ?
O33 Mo8 O3 84.5(2) . . ?
O15 Mo8 O3 71.4(2) . . ?
O24 Mo8 O3 80.4(2) . . ?
O27 Mo9 O28 103.3(3) . . ?
O27 Mo9 O16 104.1(3) . . ?
O28 Mo9 O16 96.7(3) . . ?
O27 Mo9 O34 100.6(3) . . ?
O28 Mo9 O34 85.2(3) . . ?
O16 Mo9 O34 154.0(3) . . ?
O27 Mo9 O26 99.3(3) . . ?
O28 Mo9 O26 155.3(3) . . ?
O16 Mo9 O26 87.2(3) . . ?
O34 Mo9 O26 81.0(3) . . ?
O27 Mo9 O3 171.0(3) . . ?
O28 Mo9 O3 85.7(2) . . ?
O16 Mo9 O3 73.9(2) . . ?
O34 Mo9 O3 80.5(2) . . ?
O26 Mo9 O3 72.0(2) . . ?
O38 Mo10 O30 104.6(3) . . ?
O38 Mo10 O37 102.4(3) . . ?
O30 Mo10 O37 96.4(3) . . ?
O38 Mo10 O35 99.3(3) . . ?
O30 Mo10 O35 154.6(3) . . ?
O37 Mo10 O35 86.6(3) . . ?
O38 Mo10 O31 102.6(3) . . ?
O30 Mo10 O31 85.3(3) . . ?
O37 Mo10 O31 153.7(3) . . ?
O35 Mo10 O31 81.2(3) . . ?
O38 Mo10 O4 169.7(3) . . ?
O30 Mo10 O4 85.4(2) . . ?
O37 Mo10 O4 73.8(2) . . ?
O35 Mo10 O4 71.1(2) . . ?
O31 Mo10 O4 80.2(2) . . ?
O39 Mo11 O35 102.8(3) . . ?
O39 Mo11 O32 101.8(3) . . ?
O35 Mo11 O32 96.0(3) . . ?
O39 Mo11 O33 101.5(3) . . ?
O35 Mo11 O33 154.9(3) . . ?
O32 Mo11 O33 85.2(3) . . ?
O39 Mo11 O36 100.4(3) . . ?
O35 Mo11 O36 87.2(3) . . ?
O32 Mo11 O36 156.2(3) . . ?
O33 Mo11 O36 82.2(3) . . ?
O39 Mo11 O4 172.0(3) . . ?
O35 Mo11 O4 74.2(2) . . ?
O32 Mo11 O4 86.0(2) . . ?
O33 Mo11 O4 80.9(2) . . ?
O36 Mo11 O4 72.2(2) . . ?
O40 Mo12 O34 102.9(3) . . ?
O40 Mo12 O36 103.1(3) . . ?
O34 Mo12 O36 96.0(3) . . ?
O40 Mo12 O29 100.3(3) . . ?
O34 Mo12 O29 85.3(3) . . ?
O36 Mo12 O29 155.6(3) . . ?
O40 Mo12 O37 99.9(3) . . ?
O34 Mo12 O37 155.4(3) . . ?
O36 Mo12 O37 87.6(3) . . ?
O29 Mo12 O37 81.7(3) . . ?
O40 Mo12 O4 171.9(3) . . ?
O34 Mo12 O4 85.2(2) . . ?
O36 Mo12 O4 74.6(2) . . ?
O29 Mo12 O4 81.3(2) . . ?
O37 Mo12 O4 72.3(2) . . ?
O1W Cu1 O2W 88.3(5) . . ?
O1W Cu1 N1 170.0(5) . . ?
O2W Cu1 N1 92.3(4) . . ?
O1W Cu1 N5 92.1(4) . . ?
O2W Cu1 N5 168.2(4) . . ?
N1 Cu1 N5 89.3(4) . . ?
O3W Cu2 O3W 89.8(4) . 2_755 ?
O3W Cu2 N9 178.6(4) . . ?
O3W Cu2 N9 89.2(5) 2_755 . ?
O3W Cu2 N13 90.1(4) . . ?
O3W Cu2 N13 175.4(4) 2_755 . ?
N9 Cu2 N13 90.9(5) . . ?
O3W Cu2 Cu2 46.8(2) . 2_755 ?
O3W Cu2 Cu2 46.7(3) 2_755 2_755 ?
N9 Cu2 Cu2 131.9(4) . 2_755 ?
N13 Cu2 Cu2 134.6(3) . 2_755 ?
C3 S1 C1 100.5(5) . . ?
C5 S2 C7 98.0(6) . . ?
P1 O1 Mo5 126.6(4) . . ?
P1 O1 Mo4 126.2(3) . . ?
Mo5 O1 Mo4 90.0(2) . . ?
P1 O1 Mo1 124.8(3) . . ?
Mo5 O1 Mo1 88.8(2) . . ?
Mo4 O1 Mo1 88.6(2) . . ?
P1 O2 Mo7 125.1(3) . . ?
P1 O2 Mo6 126.1(3) . . ?
Mo7 O2 Mo6 89.6(2) . . ?
P1 O2 Mo2 126.2(3) . . ?
Mo7 O2 Mo2 89.2(2) . . ?
Mo6 O2 Mo2 88.9(2) . . ?
P1 O3 Mo3 125.2(3) . . ?
P1 O3 Mo9 125.9(3) . . ?
Mo3 O3 Mo9 89.7(2) . . ?
P1 O3 Mo8 126.4(3) . . ?
Mo3 O3 Mo8 89.5(2) . . ?
Mo9 O3 Mo8 88.4(2) . . ?
P1 O4 Mo12 126.6(3) . . ?
P1 O4 Mo11 125.8(3) . . ?
Mo12 O4 Mo11 89.1(2) . . ?
P1 O4 Mo10 125.5(3) . . ?
Mo12 O4 Mo10 88.83(19) . . ?
Mo11 O4 Mo10 89.1(2) . . ?
Mo2 O8 Mo1 154.0(4) . . ?
Mo3 O9 Mo2 150.6(4) . . ?
Mo1 O10 Mo3 151.6(4) . . ?
Mo1 O11 Mo4 125.9(4) . . ?
Mo5 O12 Mo1 124.7(3) . . ?
Mo2 O13 Mo6 122.2(3) . . ?
Mo7 O14 Mo2 123.8(3) . . ?
Mo3 O15 Mo8 125.2(3) . . ?
Mo9 O16 Mo3 124.7(3) . . ?
Mo4 O18 Mo5 124.7(3) . . ?
Mo5 O20 Mo6 151.7(4) . . ?
Mo6 O22 Mo7 124.8(3) . . ?
Mo7 O24 Mo8 151.8(4) . . ?
Mo8 O26 Mo9 124.9(3) . . ?
Mo9 O28 Mo4 151.8(4) . . ?
Mo4 O29 Mo12 151.8(4) . . ?
Mo10 O30 Mo5 151.0(4) . . ?
Mo6 O31 Mo10 153.2(4) . . ?
Mo11 O32 Mo7 149.7(4) . . ?
Mo8 O33 Mo11 153.9(4) . . ?
Mo12 O34 Mo9 152.3(4) . . ?
Mo11 O35 Mo10 125.6(3) . . ?
Mo12 O36 Mo11 124.0(3) . . ?
Mo10 O37 Mo12 125.0(3) . . ?
Cu2 O3W Cu2 86.5(4) . 2_755 ?
C1 N1 N2 105.2(9) . . ?
C1 N1 Cu1 134.1(8) . . ?
N2 N1 Cu1 120.6(7) . . ?
N3 N2 N1 110.4(9) . . ?
N2 N3 N4 107.2(9) . . ?
C1 N4 N3 108.3(9) . . ?
C1 N4 C2 129.7(10) . . ?
N3 N4 C2 121.9(9) . . ?
C3 N5 N6 107.7(9) . . ?
C3 N5 Cu1 131.6(8) . . ?
N6 N5 Cu1 120.8(7) . . ?
N7 N6 N5 108.6(9) . . ?
N6 N7 N8 107.8(8) . . ?
C3 N8 N7 108.1(9) . . ?
C3 N8 C4 129.5(9) . . ?
N7 N8 C4 122.4(9) . . ?
C5 N9 N10 104.7(12) . . ?
C5 N9 Cu2 127.5(11) . . ?
N10 N9 Cu2 125.0(10) . . ?
N11 N10 N9 110.0(12) . . ?
N10 N11 N12 107.0(12) . . ?
N11 N12 C5 109.6(11) . . ?
N11 N12 C6 121.0(12) . . ?
C5 N12 C6 129.4(13) . . ?
C7 N13 N14 105.2(12) . . ?
C7 N13 Cu2 126.6(9) . . ?
N14 N13 Cu2 128.2(10) . . ?
N15 N14 N13 113.5(14) . . ?
N14 N15 N16 103.3(12) . . ?
C7 N16 N15 107.9(12) . . ?
C7 N16 C8 128.7(17) . . ?
N15 N16 C8 123.3(16) . . ?
N1 C1 N4 108.8(10) . . ?
N1 C1 S1 131.2(9) . . ?
N4 C1 S1 120.1(8) . . ?
N5 C3 N8 107.8(9) . . ?
N5 C3 S1 132.7(9) . . ?
N8 C3 S1 119.5(8) . . ?
N12 C5 N9 108.6(13) . . ?
N12 C5 S2 125.4(11) . . ?
N9 C5 S2 125.9(11) . . ?
N13 C7 N16 110.1(14) . . ?
N13 C7 S2 127.8(10) . . ?
N16 C7 S2 121.8(11) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.921
_refine_diff_density_min         -4.225
_refine_diff_density_rms         0.236
_database_code_depnum_ccdc_archive 'CCDC 920358'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'O40 P W12, C26 H40 Cl Cu4 N32 S8'
_chemical_formula_sum            'C26 H40 Cl Cu4 N32 O40 P S8 W12'
_chemical_formula_weight         4224.16

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'
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'
W W -0.8490 6.8722 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4 n c'

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

_cell_length_a                   14.703(2)
_cell_length_b                   14.703(2)
_cell_length_c                   19.139(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4137.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2731
_cell_measurement_theta_min      2.893
_cell_measurement_theta_max      25.863

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3808
_exptl_absorpt_coefficient_mu    17.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1737
_exptl_absorpt_correction_T_max  0.1737
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14781
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.73
_reflns_number_total             3944
_reflns_number_gt                2947
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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.
 During the refinement, the command 'omit' was used to omit the weak
 reflections above 50 degree. The command 'simu' and 'isor' were used 
 to restrain the thermal motion of non-H atoms with NPD and ADP problems.
 These command lead to a relative high restraint number (61), but cannot
 be completely avoided. 
;

_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)+(0.0277P)²+27.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000292(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(17)
_refine_ls_number_reflns         3944
_refine_ls_number_parameters     294
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.5000 0.5000 0.7203(6) 0.0180(9) Uani 1 4 d S . .
W1 W 0.51100(5) 0.67015(5) 0.58815(3) 0.0431(2) Uani 1 1 d . . .
W2 W 0.33942(3) 0.68088(3) 0.71947(8) 0.0498(2) Uani 1 1 d . . .
W3 W 0.50968(6) 0.67140(6) 0.84992(3) 0.0572(3) Uani 1 1 d . . .
Cu1 Cu 0.33654(12) 0.53456(14) 0.15134(12) 0.0493(5) Uani 1 1 d . . .
S1 S 0.1321(3) 0.4827(3) 0.0404(2) 0.0434(9) Uani 1 1 d . . .
S2 S -0.1299(3) 0.5268(3) 0.2463(2) 0.0549(11) Uani 1 1 d . . .
O1 O 0.4404(14) 0.5615(14) 0.6744(11) 0.031(5) Uani 0.50 1 d PU . .
O2 O 0.5919(10) 0.5804(9) 0.5561(8) 0.068(4) Uani 1 1 d U . .
O4 O 0.5941(13) 0.5927(12) 0.8841(10) 0.103(6) Uani 1 1 d U . .
O5 O 0.2647(7) 0.7655(7) 0.7173(16) 0.093(4) Uani 1 1 d . . .
O6 O 0.2886(11) 0.6031(11) 0.7895(9) 0.086(5) Uani 1 1 d . . .
O7 O 0.5187(11) 0.7541(10) 0.5278(7) 0.072(5) Uani 1 1 d U . .
O8 O 0.5989(11) 0.7077(9) 0.6525(9) 0.082(4) Uani 1 1 d U . .
O9 O 0.5111(10) 0.7446(12) 0.9134(8) 0.080(5) Uani 1 1 d U . .
O10 O 0.4215(14) 0.7230(12) 0.7886(9) 0.092(4) Uani 1 1 d U . .
O11 O 0.4254(11) 0.7177(10) 0.6520(8) 0.080(5) Uani 1 1 d . . .
O12 O 0.4466(16) 0.5652(16) 0.7676(12) 0.036(6) Uani 0.50 1 d PU . .
N1 N 0.2946(8) 0.4260(8) 0.0960(6) 0.038(3) Uani 1 1 d . . .
N2 N 0.3509(7) 0.3545(8) 0.0891(7) 0.040(3) Uani 1 1 d . . .
N3 N 0.3205(9) 0.2982(9) 0.0429(7) 0.048(3) Uani 1 1 d . . .
N4 N 0.2420(8) 0.3324(8) 0.0185(6) 0.038(3) Uani 1 1 d . . .
N5 N -0.2933(9) 0.4384(8) 0.2470(6) 0.043(3) Uani 1 1 d . . .
N6 N -0.3458(10) 0.3881(9) 0.2935(8) 0.057(4) Uani 1 1 d . . .
N7 N -0.2976(13) 0.3784(11) 0.3492(8) 0.072(5) Uani 1 1 d . . .
N8 N -0.2194(10) 0.4199(10) 0.3411(7) 0.053(4) Uani 1 1 d . . .
C1 C 0.0000 0.5000 0.1471(8) 0.022(3) Uani 1 2 d SU . .
C2 C 0.0494(8) 0.4314(9) 0.1004(7) 0.031(3) Uani 1 1 d . . .
H2A H 0.0046 0.3984 0.0733 0.037 Uiso 1 1 calc R . .
H2B H 0.0807 0.3879 0.1299 0.037 Uiso 1 1 calc R . .
C3 C -0.0677(9) 0.4464(10) 0.1915(7) 0.043(4) Uani 1 1 d . . .
H3A H -0.0356 0.4028 0.2205 0.051 Uiso 1 1 calc R . .
H3B H -0.1096 0.4135 0.1616 0.051 Uiso 1 1 calc R . .
C4 C 0.2255(9) 0.4105(9) 0.0536(7) 0.032(3) Uani 1 1 d U . .
C5 C 0.1905(13) 0.2903(15) -0.0392(11) 0.071(6) Uani 1 1 d . . .
H5A H 0.2228 0.2989 -0.0823 0.106 Uiso 1 1 calc R . .
H5B H 0.1316 0.3182 -0.0425 0.106 Uiso 1 1 calc R . .
H5C H 0.1835 0.2264 -0.0303 0.106 Uiso 1 1 calc R . .
C6 C -0.2178(10) 0.4595(10) 0.2778(7) 0.038(3) Uani 1 1 d . . .
C7 C -0.1471(14) 0.4166(16) 0.3933(10) 0.087(7) Uani 1 1 d U . .
H7A H -0.1465 0.4724 0.4193 0.131 Uiso 1 1 calc R . .
H7B H -0.0895 0.4087 0.3703 0.131 Uiso 1 1 calc R . .
H7C H -0.1576 0.3666 0.4244 0.131 Uiso 1 1 calc R . .
Cl1 Cl 0.5000 0.5000 0.1639(5) 0.056(2) Uani 1 4 d S . .


_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 O12 1.53(2) 4_565 ?
P1 O12 1.53(2) 3_655 ?
P1 O12 1.53(2) 2_665 ?
P1 O12 1.53(2) . ?
P1 O1 1.53(2) 3_655 ?
P1 O1 1.53(2) 2_665 ?
P1 O1 1.53(2) . ?
P1 O1 1.53(2) 4_565 ?
W1 O7 1.695(13) . ?
W1 O8 1.869(16) . ?
W1 O2 1.872(13) 3_655 ?
W1 O2 1.880(11) . ?
W1 O11 1.889(15) . ?
W1 O1 2.43(2) 4_565 ?
W1 O1 2.52(2) . ?
W2 O5 1.659(9) . ?
W2 O11 1.886(14) . ?
W2 O10 1.895(17) . ?
W2 O8 1.891(16) 3_655 ?
W2 O6 1.914(15) . ?
W2 O1 2.46(2) . ?
W2 O12 2.50(2) . ?
W3 O9 1.623(15) . ?
W3 O4 1.819(19) . ?
W3 O6 1.890(16) 4_565 ?
W3 O10 1.907(19) . ?
W3 O4 1.997(18) 3_655 ?
W3 O12 2.40(2) . ?
W3 O12 2.48(2) 4_565 ?
Cu1 N5 1.979(12) 2_565 ?
Cu1 N1 2.013(11) . ?
Cu1 N2 2.080(12) 4_565 ?
Cu1 Cl1 2.468(2) . ?
S1 C4 1.755(13) . ?
S1 C2 1.835(12) . ?
S2 C6 1.736(15) . ?
S2 C3 1.826(13) . ?
O1 O12 1.79(2) . ?
O1 O1 1.78(3) 3_655 ?
O1 O1 1.78(3) 4_565 ?
O1 W1 2.43(2) 3_655 ?
O2 W1 1.872(13) 4_565 ?
O4 W3 1.997(18) 4_565 ?
O6 W3 1.890(15) 3_655 ?
O8 W2 1.891(16) 4_565 ?
O12 O12 1.75(3) 3_655 ?
O12 O12 1.75(3) 4_565 ?
O12 W3 2.48(2) 3_655 ?
N1 C4 1.320(17) . ?
N1 N2 1.344(15) . ?
N2 N3 1.291(18) . ?
N2 Cu1 2.080(12) 3_655 ?
N3 N4 1.343(16) . ?
N4 C4 1.353(16) . ?
N4 C5 1.475(19) . ?
N5 C6 1.294(18) . ?
N5 N6 1.390(17) . ?
N5 Cu1 1.979(12) 2_565 ?
N6 N7 1.29(2) . ?
N7 N8 1.31(2) . ?
N8 C6 1.343(19) . ?
N8 C7 1.46(2) . ?
C1 C2 1.530(14) . ?
C1 C2 1.530(14) 2_565 ?
C1 C3 1.528(16) 2_565 ?
C1 C3 1.528(15) . ?
Cl1 Cu1 2.468(2) 3_655 ?
Cl1 Cu1 2.468(2) 2_665 ?
Cl1 Cu1 2.468(2) 4_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
O12 P1 O12 108(2) 4_565 3_655 ?
O12 P1 O12 69.6(10) 4_565 2_665 ?
O12 P1 O12 69.6(10) 3_655 2_665 ?
O12 P1 O12 69.6(10) 4_565 . ?
O12 P1 O12 69.6(10) 3_655 . ?
O12 P1 O12 108(2) 2_665 . ?
O12 P1 O1 175.9(14) 4_565 3_655 ?
O12 P1 O1 71.2(8) 3_655 3_655 ?
O12 P1 O1 106.4(12) 2_665 3_655 ?
O12 P1 O1 113.1(13) . 3_655 ?
O12 P1 O1 106.4(12) 4_565 2_665 ?
O12 P1 O1 113.1(13) 3_655 2_665 ?
O12 P1 O1 71.2(8) 2_665 2_665 ?
O12 P1 O1 175.9(15) . 2_665 ?
O1 P1 O1 70.9(9) 3_655 2_665 ?
O12 P1 O1 113.1(13) 4_565 . ?
O12 P1 O1 106.4(12) 3_655 . ?
O12 P1 O1 175.9(15) 2_665 . ?
O12 P1 O1 71.2(8) . . ?
O1 P1 O1 70.9(9) 3_655 . ?
O1 P1 O1 110.2(18) 2_665 . ?
O12 P1 O1 71.2(8) 4_565 4_565 ?
O12 P1 O1 175.9(14) 3_655 4_565 ?
O12 P1 O1 113.1(13) 2_665 4_565 ?
O12 P1 O1 106.4(12) . 4_565 ?
O1 P1 O1 110.2(18) 3_655 4_565 ?
O1 P1 O1 70.9(9) 2_665 4_565 ?
O1 P1 O1 70.9(9) . 4_565 ?
O7 W1 O8 100.8(7) . . ?
O7 W1 O2 105.8(8) . 3_655 ?
O8 W1 O2 153.3(7) . 3_655 ?
O7 W1 O2 104.3(7) . . ?
O8 W1 O2 89.1(6) . . ?
O2 W1 O2 85.2(9) 3_655 . ?
O7 W1 O11 102.5(7) . . ?
O8 W1 O11 85.7(8) . . ?
O2 W1 O11 87.8(6) 3_655 . ?
O2 W1 O11 153.2(7) . . ?
O7 W1 O1 158.3(7) . 4_565 ?
O8 W1 O1 62.5(7) . 4_565 ?
O2 W1 O1 91.7(7) 3_655 4_565 ?
O2 W1 O1 63.8(7) . 4_565 ?
O11 W1 O1 90.7(7) . 4_565 ?
O7 W1 O1 159.3(7) . . ?
O8 W1 O1 92.3(8) . . ?
O2 W1 O1 61.9(6) 3_655 . ?
O2 W1 O1 91.7(7) . . ?
O11 W1 O1 62.4(7) . . ?
O1 W1 O1 42.1(9) 4_565 . ?
O5 W2 O11 102.2(10) . . ?
O5 W2 O10 101.2(10) . . ?
O11 W2 O10 87.5(5) . . ?
O5 W2 O8 102.6(10) . 3_655 ?
O11 W2 O8 88.0(6) . 3_655 ?
O10 W2 O8 156.2(7) . 3_655 ?
O5 W2 O6 101.9(10) . . ?
O11 W2 O6 155.9(7) . . ?
O10 W2 O6 87.4(8) . . ?
O8 W2 O6 87.2(5) 3_655 . ?
O5 W2 O1 158.0(12) . . ?
O11 W2 O1 63.8(7) . . ?
O10 W2 O1 95.4(8) . . ?
O8 W2 O1 61.8(7) 3_655 . ?
O6 W2 O1 93.2(7) . . ?
O5 W2 O12 159.7(12) . . ?
O11 W2 O12 91.4(8) . . ?
O10 W2 O12 64.1(8) . . ?
O8 W2 O12 92.7(8) 3_655 . ?
O6 W2 O12 65.2(7) . . ?
O1 W2 O12 42.3(5) . . ?
O9 W3 O4 98.3(9) . . ?
O9 W3 O6 104.0(8) . 4_565 ?
O4 W3 O6 85.5(7) . 4_565 ?
O9 W3 O10 101.9(8) . . ?
O4 W3 O10 159.9(8) . . ?
O6 W3 O10 89.6(9) 4_565 . ?
O9 W3 O4 98.2(8) . 3_655 ?
O4 W3 O4 92.0(11) . 3_655 ?
O6 W3 O4 157.8(9) 4_565 3_655 ?
O10 W3 O4 85.2(8) . 3_655 ?
O9 W3 O12 157.9(8) . . ?
O4 W3 O12 94.9(8) . . ?
O6 W3 O12 94.7(8) 4_565 . ?
O10 W3 O12 66.0(7) . . ?
O4 W3 O12 63.5(8) 3_655 . ?
O9 W3 O12 159.1(8) . 4_565 ?
O4 W3 O12 63.8(8) . 4_565 ?
O6 W3 O12 65.8(7) 4_565 4_565 ?
O10 W3 O12 96.4(8) . 4_565 ?
O4 W3 O12 93.3(8) 3_655 4_565 ?
O12 W3 O12 42.0(9) . 4_565 ?
N5 Cu1 N1 123.3(5) 2_565 . ?
N5 Cu1 N2 114.1(5) 2_565 4_565 ?
N1 Cu1 N2 112.3(5) . 4_565 ?
N5 Cu1 Cl1 105.3(4) 2_565 . ?
N1 Cu1 Cl1 100.7(4) . . ?
N2 Cu1 Cl1 95.7(4) 4_565 . ?
C4 S1 C2 100.4(6) . . ?
C6 S2 C3 101.8(7) . . ?
P1 O1 O12 54.4(11) . . ?
P1 O1 O1 54.5(4) . 3_655 ?
O12 O1 O1 91.8(12) . 3_655 ?
P1 O1 O1 54.5(4) . 4_565 ?
O12 O1 O1 87.1(12) . 4_565 ?
O1 O1 O1 90.000(8) 3_655 4_565 ?
P1 O1 W1 126.1(11) . 3_655 ?
O12 O1 W1 136.1(15) . 3_655 ?
O1 O1 W1 71.6(10) 3_655 3_655 ?
O1 O1 W1 131.5(5) 4_565 3_655 ?
P1 O1 W2 124.4(12) . . ?
O12 O1 W2 70.0(12) . . ?
O1 O1 W2 134.8(12) 3_655 . ?
O1 O1 W2 128.1(12) 4_565 . ?
W1 O1 W2 93.0(7) 3_655 . ?
P1 O1 W1 120.9(11) . . ?
O12 O1 W1 127.9(15) . . ?
O1 O1 W1 129.8(6) 3_655 . ?
O1 O1 W1 66.3(9) 4_565 . ?
W1 O1 W1 91.4(7) 3_655 . ?
W2 O1 W1 91.5(7) . . ?
W1 O2 W1 141.8(8) 4_565 . ?
W3 O4 W3 138.6(11) . 4_565 ?
W3 O6 W2 137.8(10) 3_655 . ?
W1 O8 W2 141.2(8) . 4_565 ?
W2 O10 W3 137.1(10) . . ?
W2 O11 W1 141.6(8) . . ?
P1 O12 O12 55.2(5) . 3_655 ?
P1 O12 O12 55.2(5) . 4_565 ?
O12 O12 O12 90.000(8) 3_655 4_565 ?
P1 O12 O1 54.4(12) . . ?
O12 O12 O1 88.0(13) 3_655 . ?
O12 O12 O1 92.7(12) 4_565 . ?
P1 O12 W3 126.6(13) . . ?
O12 O12 W3 133.2(6) 3_655 . ?
O12 O12 W3 71.4(12) 4_565 . ?
O1 O12 W3 133.9(16) . . ?
P1 O12 W3 121.8(13) . 3_655 ?
O12 O12 W3 66.6(12) 3_655 3_655 ?
O12 O12 W3 131.6(7) 4_565 3_655 ?
O1 O12 W3 126.0(16) . 3_655 ?
W3 O12 W3 93.9(8) . 3_655 ?
P1 O12 W2 122.0(14) . . ?
O12 O12 W2 128.0(15) 3_655 . ?
O12 O12 W2 134.1(14) 4_565 . ?
O1 O12 W2 67.6(12) . . ?
W3 O12 W2 92.4(8) . . ?
W3 O12 W2 91.0(7) 3_655 . ?
C4 N1 N2 106.2(11) . . ?
C4 N1 Cu1 134.1(10) . . ?
N2 N1 Cu1 118.9(9) . . ?
N3 N2 N1 110.8(11) . . ?
N3 N2 Cu1 126.2(9) . 3_655 ?
N1 N2 Cu1 122.8(9) . 3_655 ?
N2 N3 N4 107.2(11) . . ?
N3 N4 C4 107.4(11) . . ?
N3 N4 C5 123.0(12) . . ?
C4 N4 C5 129.5(13) . . ?
C6 N5 N6 108.2(13) . . ?
C6 N5 Cu1 130.4(11) . 2_565 ?
N6 N5 Cu1 121.3(11) . 2_565 ?
N7 N6 N5 106.4(15) . . ?
N6 N7 N8 109.4(14) . . ?
N7 N8 C6 108.9(14) . . ?
N7 N8 C7 122.9(15) . . ?
C6 N8 C7 128.2(15) . . ?
C2 C1 C2 108.6(14) . 2_565 ?
C2 C1 C3 110.8(7) . 2_565 ?
C2 C1 C3 107.1(7) 2_565 2_565 ?
C2 C1 C3 107.1(7) . . ?
C2 C1 C3 110.8(7) 2_565 . ?
C3 C1 C3 112.3(14) 2_565 . ?
C1 C2 S1 114.1(8) . . ?
C1 C3 S2 108.2(9) . . ?
N1 C4 N4 108.3(11) . . ?
N1 C4 S1 125.9(10) . . ?
N4 C4 S1 125.7(10) . . ?
N5 C6 N8 107.0(13) . . ?
N5 C6 S2 128.1(12) . . ?
N8 C6 S2 125.0(12) . . ?
Cu1 Cl1 Cu1 89.46(5) 3_655 . ?
Cu1 Cl1 Cu1 89.46(5) 3_655 2_665 ?
Cu1 Cl1 Cu1 168.8(5) . 2_665 ?
Cu1 Cl1 Cu1 168.8(5) 3_655 4_565 ?
Cu1 Cl1 Cu1 89.46(5) . 4_565 ?
Cu1 Cl1 Cu1 89.46(5) 2_665 4_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.73
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.921
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.182
_database_code_depnum_ccdc_archive 'CCDC 920359'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo12 O40 P, C12 H18 Ag3 N24 S3, H2O'
_chemical_formula_sum            'C12 H20 Ag3 Mo12 N24 O41 P S3'
_chemical_formula_weight         2758.54

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'
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'
Mo Mo -1.6832 0.6857 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   24.3102(14)
_cell_length_b                   18.5783(11)
_cell_length_c                   25.6814(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11598.8(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.707
_cell_measurement_theta_max      28.026

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10352
_exptl_absorpt_coefficient_mu    3.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4316
_exptl_absorpt_correction_T_max  0.6038
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57697
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10233
_reflns_number_gt                8640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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.
During the refinement, the command 'simu' and 'isor' were used to restrain
the thermal motion of non-H atoms with NPD and ADP problems. These command
lead to a relative high restraint number (264), but cannot be completely
avoided. 
;

_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)+(0.0261P)²+371.3752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10233
_refine_ls_number_parameters     908
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.58081(10) 0.68871(14) 0.86350(9) 0.0155(5) Uani 1 1 d . . .
Mo1 Mo 0.43635(3) 0.71770(5) 0.86857(3) 0.01817(19) Uani 1 1 d . . .
Mo2 Mo 0.51373(4) 0.80600(6) 0.77469(4) 0.0265(2) Uani 1 1 d . . .
Mo3 Mo 0.49191(4) 0.62071(6) 0.76480(3) 0.0241(2) Uani 1 1 d . . .
Mo4 Mo 0.50645(4) 0.61751(5) 0.97132(3) 0.01979(19) Uani 1 1 d . . .
Mo5 Mo 0.52873(4) 0.80978(5) 0.95832(3) 0.0214(2) Uani 1 1 d . . .
Mo6 Mo 0.61899(4) 0.87311(5) 0.86240(4) 0.0211(2) Uani 1 1 d . . .
Mo7 Mo 0.65693(4) 0.75337(5) 0.75530(3) 0.0204(2) Uani 1 1 d . . .
Mo8 Mo 0.63656(4) 0.56955(5) 0.76929(3) 0.0226(2) Uani 1 1 d . . .
Mo9 Mo 0.54276(4) 0.50465(5) 0.86949(4) 0.0295(2) Uani 1 1 d . . .
Mo10 Mo 0.64329(3) 0.56910(5) 0.95318(3) 0.01710(19) Uani 1 1 d . . .
Mo11 Mo 0.66742(4) 0.76323(6) 0.96202(3) 0.0266(2) Uani 1 1 d . . .
Mo12 Mo 0.72546(3) 0.66055(5) 0.85365(3) 0.0206(2) Uani 1 1 d . . .
Ag1 Ag 0.75276(4) 0.94973(5) 0.89938(3) 0.0349(2) Uani 1 1 d . A .
Ag2 Ag 0.79148(4) 0.88829(5) 1.02616(3) 0.0378(2) Uani 1 1 d . . .
Ag3 Ag 0.68847(3) 0.79354(4) 1.10520(3) 0.02649(19) Uani 1 1 d . . .
S1 S 0.67357(11) 0.99502(14) 1.11345(10) 0.0223(5) Uani 1 1 d . . .
S2 S 0.86018(13) 0.8195(2) 0.81305(11) 0.0376(8) Uani 1 1 d . . .
O1 O 0.5280(3) 0.7027(5) 0.8331(3) 0.0185(18) Uani 0.752(7) 1 d PU A 1
O2 O 0.5729(3) 0.6245(5) 0.8998(3) 0.0186(18) Uani 0.752(7) 1 d PU A 1
O3 O 0.5937(3) 0.7568(5) 0.8974(3) 0.0157(17) Uani 0.752(7) 1 d PU A 1
O4 O 0.6290(3) 0.6755(5) 0.8270(3) 0.0179(18) Uani 0.752(7) 1 d PU A 1
O1' O 0.5322(12) 0.6989(17) 0.8977(11) 0.027(2) Uani 0.248(7) 1 d PU A 2
O2' O 0.5687(12) 0.6190(18) 0.8275(11) 0.028(2) Uani 0.248(7) 1 d PU A 2
O3' O 0.5911(10) 0.7512(15) 0.8266(10) 0.016(3) Uani 0.248(7) 1 d PU A 2
O4' O 0.6327(11) 0.6696(15) 0.8927(10) 0.018(3) Uani 0.248(7) 1 d PU A 2
O1W O 0.0638(4) 0.4969(6) 0.9987(5) 0.070(3) Uani 1 1 d . . .
O5 O 0.3702(3) 0.7368(4) 0.8795(4) 0.037(2) Uani 1 1 d . A .
O6 O 0.4905(4) 0.8639(5) 0.7311(3) 0.039(2) Uani 1 1 d . A .
O7 O 0.4541(3) 0.5768(5) 0.7212(3) 0.041(2) Uani 1 1 d U A .
O8 O 0.4512(4) 0.7936(5) 0.8155(3) 0.046(2) Uani 1 1 d . A .
O9 O 0.4907(4) 0.7122(5) 0.7397(3) 0.046(2) Uani 1 1 d U A .
O10 O 0.4323(4) 0.6516(5) 0.8149(3) 0.039(2) Uani 1 1 d . A .
O11 O 0.4537(4) 0.6535(4) 0.9189(3) 0.038(2) Uani 1 1 d . A .
O12 O 0.4727(4) 0.7914(4) 0.9140(3) 0.036(2) Uani 1 1 d . A .
O13 O 0.5518(3) 0.8613(5) 0.8201(3) 0.042(2) Uani 1 1 d . A .
O14 O 0.5845(3) 0.7758(5) 0.7453(4) 0.043(2) Uani 1 1 d U A .
O15 O 0.5618(3) 0.5980(5) 0.7478(4) 0.046(2) Uani 1 1 d U A .
O16 O 0.5000(3) 0.5468(5) 0.8210(4) 0.046(2) Uani 1 1 d U A .
O17 O 0.4638(3) 0.5954(5) 1.0192(3) 0.039(2) Uani 1 1 d U A .
O18 O 0.5217(4) 0.7132(4) 0.9844(3) 0.036(2) Uani 1 1 d U A .
O19 O 0.4988(4) 0.8575(4) 1.0057(3) 0.0316(18) Uani 1 1 d U A .
O20 O 0.5618(3) 0.8837(5) 0.9195(3) 0.0387(19) Uani 1 1 d U A .
O21 O 0.6329(3) 0.9602(4) 0.8553(4) 0.037(2) Uani 1 1 d . A .
O22 O 0.6551(3) 0.8303(5) 0.8099(3) 0.037(2) Uani 1 1 d U A .
O23 O 0.6888(3) 0.7932(5) 0.7061(3) 0.036(2) Uani 1 1 d U A .
O24 O 0.6521(4) 0.6612(5) 0.7312(3) 0.039(2) Uani 1 1 d U A .
O25 O 0.6526(3) 0.5109(4) 0.7224(3) 0.0337(19) Uani 1 1 d U A .
O26 O 0.6044(4) 0.5169(5) 0.8196(4) 0.047(2) Uani 1 1 d U A .
O27 O 0.5295(3) 0.4166(4) 0.8658(3) 0.0264(17) Uani 1 1 d . A .
O28 O 0.5016(3) 0.5316(5) 0.9266(4) 0.043(2) Uani 1 1 d U A .
O29 O 0.5736(3) 0.5840(5) 0.9938(3) 0.037(2) Uani 1 1 d U A .
O30 O 0.6042(3) 0.8000(5) 0.9920(3) 0.0398(19) Uani 1 1 d U A .
O31 O 0.6677(3) 0.8500(5) 0.9153(3) 0.042(2) Uani 1 1 d U A .
O32 O 0.7214(4) 0.7234(4) 0.7979(3) 0.039(2) Uani 1 1 d . A .
O33 O 0.7022(4) 0.5844(4) 0.8030(3) 0.037(2) Uani 1 1 d . A .
O34 O 0.6075(3) 0.4994(5) 0.9179(4) 0.041(2) Uani 1 1 d U A .
O35 O 0.6553(4) 0.6697(4) 0.9774(3) 0.037(2) Uani 1 1 d U A .
O36 O 0.7134(4) 0.7272(5) 0.9039(3) 0.042(2) Uani 1 1 d U A .
O37 O 0.6949(3) 0.5878(4) 0.9036(3) 0.0346(19) Uani 1 1 d U A .
O38 O 0.6781(3) 0.5222(5) 0.9979(3) 0.039(2) Uani 1 1 d U A .
O39 O 0.7153(3) 0.7889(4) 1.0056(3) 0.0221(16) Uani 1 1 d U A .
O40 O 0.7926(3) 0.6442(5) 0.8564(4) 0.040(2) Uani 1 1 d . A .
N1 N 0.7722(4) 0.9174(5) 0.8169(3) 0.028(2) Uani 1 1 d . . .
N2 N 0.7386(4) 0.9461(5) 0.7793(4) 0.030(2) Uani 1 1 d . . .
N3 N 0.7506(4) 0.9189(5) 0.7350(4) 0.028(2) Uani 1 1 d . . .
N4 N 0.7926(4) 0.8716(5) 0.7429(3) 0.0235(19) Uani 1 1 d . . .
N5 N 0.8209(4) 0.8553(5) 0.9116(3) 0.029(2) Uani 1 1 d . . .
N6 N 0.8354(4) 0.8348(6) 0.9602(4) 0.031(2) Uani 1 1 d . A .
N7 N 0.8758(5) 0.7914(7) 0.9604(4) 0.047(3) Uani 1 1 d . . .
N8 N 0.8881(4) 0.7803(6) 0.9095(4) 0.039(3) Uani 1 1 d U A .
N9 N 0.7074(3) 0.9608(5) 1.0136(3) 0.0233(19) Uani 1 1 d . A .
N10 N 0.7087(4) 0.9952(5) 0.9674(4) 0.028(2) Uani 1 1 d . . .
N11 N 0.6876(4) 1.0588(5) 0.9698(3) 0.028(2) Uani 1 1 d . A .
N12 N 0.6716(3) 1.0661(5) 1.0196(3) 0.024(2) Uani 1 1 d . . .
N13 N 0.6169(3) 0.8674(5) 1.1063(3) 0.0192(18) Uani 1 1 d . A .
N14 N 0.5640(4) 0.8441(5) 1.1124(3) 0.026(2) Uani 1 1 d . . .
N15 N 0.5320(4) 0.8975(5) 1.1222(4) 0.027(2) Uani 1 1 d . A .
N16 N 0.5638(4) 0.9575(5) 1.1233(4) 0.027(2) Uani 1 1 d . . .
N17 N 0.7827(3) 1.0636(5) 1.1062(3) 0.0214(19) Uani 1 1 d . . .
N18 N 0.7698(4) 1.1335(5) 1.0951(3) 0.0230(19) Uani 1 1 d . . .
N19 N 0.8135(3) 1.1729(5) 1.0952(3) 0.0196(18) Uani 1 1 d . . .
N20 N 0.8563(3) 1.1293(4) 1.1074(3) 0.0197(18) Uani 1 1 d . . .
N21 N 0.7965(4) 0.8932(4) 1.1118(3) 0.0203(18) Uani 1 1 d . A .
N22 N 0.7640(4) 0.8496(5) 1.1404(4) 0.025(2) Uani 1 1 d . A .
N23 N 0.7736(4) 0.8566(5) 1.1907(3) 0.027(2) Uani 1 1 d . . .
N24 N 0.8128(4) 0.9060(5) 1.1941(4) 0.028(2) Uani 1 1 d U A .
C1 C 0.8045(4) 0.8711(6) 0.7935(4) 0.024(2) Uani 1 1 d . . .
C2 C 0.8164(4) 0.8308(6) 0.7000(4) 0.027(2) Uani 1 1 d U . .
H2A H 0.8528 0.8483 0.6929 0.040 Uiso 1 1 calc R . .
H2B H 0.7940 0.8365 0.6696 0.040 Uiso 1 1 calc R . .
H2C H 0.8182 0.7808 0.7093 0.040 Uiso 1 1 calc R . .
C3 C 0.8540(4) 0.8199(6) 0.8803(4) 0.025(2) Uani 1 1 d . A .
C4 C 0.9339(7) 0.7337(11) 0.8943(7) 0.078(5) Uani 1 1 d U . .
H4A H 0.9214 0.6847 0.8928 0.118 Uiso 1 1 calc R A .
H4B H 0.9629 0.7377 0.9194 0.118 Uiso 1 1 calc R . .
H4C H 0.9473 0.7480 0.8607 0.118 Uiso 1 1 calc R . .
C5 C 0.6826(4) 1.0063(5) 1.0460(4) 0.019(2) Uani 1 1 d U A .
C6 C 0.6447(5) 1.1332(6) 1.0362(5) 0.034(3) Uani 1 1 d . A .
H6A H 0.6059 1.1299 1.0298 0.051 Uiso 1 1 calc R . .
H6B H 0.6596 1.1729 1.0168 0.051 Uiso 1 1 calc R . .
H6C H 0.6510 1.1407 1.0727 0.051 Uiso 1 1 calc R . .
C7 C 0.6154(4) 0.9383(5) 1.1124(4) 0.018(2) Uani 1 1 d . A .
C8 C 0.5397(6) 1.0271(7) 1.1362(6) 0.049(3) Uani 1 1 d U A .
H8A H 0.5301 1.0279 1.1725 0.074 Uiso 1 1 calc R . .
H8B H 0.5073 1.0346 1.1156 0.074 Uiso 1 1 calc R . .
H8C H 0.5658 1.0645 1.1291 0.074 Uiso 1 1 calc R . .
C9 C 0.8359(4) 1.0636(5) 1.1147(4) 0.020(2) Uani 1 1 d . . .
C10 C 0.9127(4) 1.1575(6) 1.1113(5) 0.028(2) Uani 1 1 d . . .
H10A H 0.9188 1.1762 1.1457 0.042 Uiso 1 1 calc R . .
H10B H 0.9178 1.1953 1.0862 0.042 Uiso 1 1 calc R . .
H10C H 0.9385 1.1195 1.1045 0.042 Uiso 1 1 calc R . .
C11 C 0.8264(4) 0.9298(6) 1.1461(4) 0.024(2) Uani 1 1 d U . .
C12 C 0.8347(5) 0.9252(8) 1.2450(5) 0.043(3) Uani 1 1 d U . .
H12A H 0.8049 0.9352 1.2685 0.065 Uiso 1 1 calc R A .
H12B H 0.8575 0.9672 1.2418 0.065 Uiso 1 1 calc R . .
H12C H 0.8562 0.8860 1.2584 0.065 Uiso 1 1 calc R . .
S3 S 0.87858(12) 0.99029(15) 1.13134(16) 0.0399(8) Uani 1 1 d . A .


_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 O1' 1.48(3) . ?
P1 O4' 1.51(3) . ?
P1 O3' 1.52(3) . ?
P1 O4 1.522(9) . ?
P1 O1 1.524(9) . ?
P1 O2 1.527(9) . ?
P1 O3 1.568(9) . ?
P1 O2' 1.62(3) . ?
Mo1 O5 1.671(7) . ?
Mo1 O11 1.809(8) . ?
Mo1 O10 1.848(8) . ?
Mo1 O8 1.994(8) . ?
Mo1 O12 2.004(8) . ?
Mo1 O1 2.423(9) . ?
Mo1 O1' 2.47(3) . ?
Mo2 O6 1.652(8) . ?
Mo2 O13 1.808(8) . ?
Mo2 O8 1.860(9) . ?
Mo2 O14 1.961(8) . ?
Mo2 O9 2.039(9) . ?
Mo2 O1 2.462(9) . ?
Mo2 O3' 2.52(3) . ?
Mo3 O7 1.664(8) . ?
Mo3 O15 1.803(8) . ?
Mo3 O9 1.818(9) . ?
Mo3 O16 2.001(8) . ?
Mo3 O10 2.022(8) . ?
Mo3 O2' 2.47(3) . ?
Mo3 O1 2.484(9) . ?
Mo4 O17 1.659(8) . ?
Mo4 O29 1.840(8) . ?
Mo4 O18 1.847(8) . ?
Mo4 O28 1.971(8) . ?
Mo4 O11 1.975(8) . ?
Mo4 O2 2.449(9) . ?
Mo4 O1' 2.50(3) . ?
Mo5 O19 1.671(7) . ?
Mo5 O12 1.808(8) . ?
Mo5 O20 1.879(8) . ?
Mo5 O18 1.922(8) . ?
Mo5 O30 2.037(8) . ?
Mo5 O3 2.432(8) . ?
Mo6 O21 1.663(8) . ?
Mo6 O22 1.795(8) . ?
Mo6 O31 1.854(8) . ?
Mo6 O13 1.974(8) . ?
Mo6 O20 2.030(8) . ?
Mo6 O3 2.419(9) . ?
Mo7 O23 1.657(8) . ?
Mo7 O24 1.824(8) . ?
Mo7 O14 1.828(8) . ?
Mo7 O32 1.991(8) . ?
Mo7 O22 2.002(8) . ?
Mo7 O3' 2.43(3) . ?
Mo7 O4 2.438(9) . ?
Mo8 O25 1.669(7) . ?
Mo8 O26 1.800(9) . ?
Mo8 O33 1.837(8) . ?
Mo8 O15 1.973(8) . ?
Mo8 O24 2.001(8) . ?
Mo8 O2' 2.41(3) . ?
Mo8 O4 2.470(9) . ?
Mo9 O27 1.669(7) . ?
Mo9 O16 1.801(9) . ?
Mo9 O28 1.844(9) . ?
Mo9 O26 1.985(9) . ?
Mo9 O34 2.008(9) . ?
Mo9 O2' 2.47(3) . ?
Mo9 O2 2.470(9) . ?
Mo10 O38 1.671(8) . ?
Mo10 O34 1.804(8) . ?
Mo10 O37 1.822(8) . ?
Mo10 O35 1.991(8) . ?
Mo10 O29 2.008(8) . ?
Mo10 O2 2.421(9) . ?
Mo10 O4' 2.44(3) . ?
Mo11 O39 1.683(7) . ?
Mo11 O35 1.807(8) . ?
Mo11 O30 1.849(9) . ?
Mo11 O36 1.982(8) . ?
Mo11 O31 2.009(8) . ?
Mo11 O3 2.445(8) . ?
Mo12 O40 1.661(8) . ?
Mo12 O36 1.812(8) . ?
Mo12 O32 1.850(8) . ?
Mo12 O33 2.004(8) . ?
Mo12 O37 2.006(8) . ?
Mo12 O4 2.458(9) . ?
Mo12 O4' 2.47(3) . ?
Ag1 N10 2.215(9) . ?
Ag1 N1 2.251(9) . ?
Ag1 N5 2.434(10) . ?
Ag2 N21 2.206(8) . ?
Ag2 N6 2.236(10) . ?
Ag2 N9 2.468(9) . ?
Ag2 O39 2.669(7) . ?
Ag3 N13 2.216(8) . ?
Ag3 N19 2.257(9) 8_755 ?
Ag3 N22 2.297(9) . ?
Ag3 O39 2.642(7) . ?
S1 C5 1.760(11) . ?
S1 C7 1.764(10) . ?
S2 C1 1.732(11) . ?
S2 C3 1.735(11) . ?
N1 C1 1.311(14) . ?
N1 N2 1.372(13) . ?
N2 N3 1.281(13) . ?
N3 N4 1.363(12) . ?
N4 C1 1.331(14) . ?
N4 C2 1.457(13) . ?
N5 C3 1.313(14) . ?
N5 N6 1.350(13) . ?
N6 N7 1.272(15) . ?
N7 N8 1.357(14) . ?
N8 C3 1.338(14) . ?
N8 C4 1.462(19) . ?
N9 C5 1.330(13) . ?
N9 N10 1.349(13) . ?
N10 N11 1.289(13) . ?
N11 N12 1.346(12) . ?
N12 C5 1.328(13) . ?
N12 C6 1.471(14) . ?
N13 C7 1.328(13) . ?
N13 N14 1.367(12) . ?
N14 N15 1.286(13) . ?
N15 N16 1.355(13) . ?
N16 C7 1.334(13) . ?
N16 C8 1.458(15) . ?
N17 C9 1.312(13) . ?
N17 N18 1.366(12) . ?
N18 N19 1.288(12) . ?
N19 N20 1.354(12) . ?
N19 Ag3 2.257(9) 8_765 ?
N20 C9 1.331(13) . ?
N20 C10 1.473(13) . ?
N21 C11 1.329(13) . ?
N21 N22 1.349(12) . ?
N22 N23 1.318(12) . ?
N23 N24 1.325(13) . ?
N24 C11 1.350(15) . ?
N24 C12 1.458(15) . ?
C9 S3 1.765(10) . ?
C11 S3 1.736(11) . ?

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' P1 O4' 113.6(15) . . ?
O1' P1 O3' 113.7(15) . . ?
O4' P1 O3' 110.6(14) . . ?
O1' P1 O4 177.2(13) . . ?
O4' P1 O4 67.9(10) . . ?
O3' P1 O4 67.2(10) . . ?
O1' P1 O1 67.1(11) . . ?
O4' P1 O1 176.2(11) . . ?
O3' P1 O1 71.9(10) . . ?
O4 P1 O1 111.2(5) . . ?
O1' P1 O2 68.8(12) . . ?
O4' P1 O2 67.5(11) . . ?
O3' P1 O2 177.5(11) . . ?
O4 P1 O2 110.3(5) . . ?
O1 P1 O2 109.9(5) . . ?
O1' P1 O3 74.2(13) . . ?
O4' P1 O3 75.3(11) . . ?
O3' P1 O3 72.3(11) . . ?
O4 P1 O3 108.5(5) . . ?
O1 P1 O3 108.4(5) . . ?
O2 P1 O3 108.5(5) . . ?
O1' P1 O2' 107.2(16) . . ?
O4' P1 O2' 104.3(15) . . ?
O3' P1 O2' 106.5(14) . . ?
O4 P1 O2' 70.0(11) . . ?
O1 P1 O2' 72.0(11) . . ?
O2 P1 O2' 72.6(11) . . ?
O3 P1 O2' 178.5(11) . . ?
O5 Mo1 O11 104.2(4) . . ?
O5 Mo1 O10 102.4(4) . . ?
O11 Mo1 O10 96.2(4) . . ?
O5 Mo1 O8 97.9(4) . . ?
O11 Mo1 O8 155.9(4) . . ?
O10 Mo1 O8 88.3(4) . . ?
O5 Mo1 O12 100.5(4) . . ?
O11 Mo1 O12 86.1(3) . . ?
O10 Mo1 O12 155.7(4) . . ?
O8 Mo1 O12 80.5(4) . . ?
O5 Mo1 O1 166.6(4) . . ?
O11 Mo1 O1 88.8(4) . . ?
O10 Mo1 O1 72.1(3) . . ?
O8 Mo1 O1 70.0(4) . . ?
O12 Mo1 O1 83.8(3) . . ?
O5 Mo1 O1' 152.5(8) . . ?
O11 Mo1 O1' 58.1(7) . . ?
O10 Mo1 O1' 100.5(8) . . ?
O8 Mo1 O1' 97.8(7) . . ?
O12 Mo1 O1' 60.3(8) . . ?
O1 Mo1 O1' 39.7(7) . . ?
O6 Mo2 O13 104.0(5) . . ?
O6 Mo2 O8 100.5(4) . . ?
O13 Mo2 O8 97.2(4) . . ?
O6 Mo2 O14 103.0(4) . . ?
O13 Mo2 O14 87.8(3) . . ?
O8 Mo2 O14 154.0(4) . . ?
O6 Mo2 O9 99.4(4) . . ?
O13 Mo2 O9 155.5(4) . . ?
O8 Mo2 O9 85.3(4) . . ?
O14 Mo2 O9 80.0(4) . . ?
O6 Mo2 O1 165.7(4) . . ?
O13 Mo2 O1 88.7(4) . . ?
O8 Mo2 O1 71.0(3) . . ?
O14 Mo2 O1 83.6(4) . . ?
O9 Mo2 O1 68.9(3) . . ?
O6 Mo2 O3' 151.3(7) . . ?
O13 Mo2 O3' 60.4(7) . . ?
O8 Mo2 O3' 105.2(6) . . ?
O14 Mo2 O3' 55.5(6) . . ?
O9 Mo2 O3' 95.3(7) . . ?
O1 Mo2 O3' 42.0(6) . . ?
O7 Mo3 O15 104.0(4) . . ?
O7 Mo3 O9 102.2(5) . . ?
O15 Mo3 O9 98.5(4) . . ?
O7 Mo3 O16 101.8(5) . . ?
O15 Mo3 O16 85.5(4) . . ?
O9 Mo3 O16 153.9(4) . . ?
O7 Mo3 O10 99.9(4) . . ?
O15 Mo3 O10 153.6(4) . . ?
O9 Mo3 O10 87.0(4) . . ?
O16 Mo3 O10 78.8(4) . . ?
O7 Mo3 O2' 148.5(8) . . ?
O15 Mo3 O2' 56.1(8) . . ?
O9 Mo3 O2' 104.8(8) . . ?
O16 Mo3 O2' 56.4(8) . . ?
O10 Mo3 O2' 97.5(7) . . ?
O7 Mo3 O1 166.4(4) . . ?
O15 Mo3 O1 89.0(4) . . ?
O9 Mo3 O1 71.5(4) . . ?
O16 Mo3 O1 82.9(4) . . ?
O10 Mo3 O1 68.2(3) . . ?
O2' Mo3 O1 43.8(8) . . ?
O17 Mo4 O29 103.8(4) . . ?
O17 Mo4 O18 103.2(4) . . ?
O29 Mo4 O18 95.2(4) . . ?
O17 Mo4 O28 101.2(4) . . ?
O29 Mo4 O28 87.8(3) . . ?
O18 Mo4 O28 153.9(4) . . ?
O17 Mo4 O11 100.5(4) . . ?
O29 Mo4 O11 154.7(4) . . ?
O18 Mo4 O11 85.9(3) . . ?
O28 Mo4 O11 80.7(4) . . ?
O17 Mo4 O2 168.7(4) . . ?
O29 Mo4 O2 70.6(4) . . ?
O18 Mo4 O2 87.3(4) . . ?
O28 Mo4 O2 69.2(3) . . ?
O11 Mo4 O2 84.3(3) . . ?
O17 Mo4 O1' 150.0(8) . . ?
O29 Mo4 O1' 102.7(7) . . ?
O18 Mo4 O1' 60.3(8) . . ?
O28 Mo4 O1' 93.7(8) . . ?
O11 Mo4 O1' 56.2(7) . . ?
O2 Mo4 O1' 40.2(7) . . ?
O19 Mo5 O12 103.3(4) . . ?
O19 Mo5 O20 100.6(4) . . ?
O12 Mo5 O20 97.3(4) . . ?
O19 Mo5 O18 101.7(4) . . ?
O12 Mo5 O18 88.6(3) . . ?
O20 Mo5 O18 154.9(4) . . ?
O19 Mo5 O30 97.5(4) . . ?
O12 Mo5 O30 158.4(4) . . ?
O20 Mo5 O30 84.5(3) . . ?
O18 Mo5 O30 81.4(3) . . ?
O19 Mo5 O3 164.9(4) . . ?
O12 Mo5 O3 90.5(4) . . ?
O20 Mo5 O3 71.1(3) . . ?
O18 Mo5 O3 84.5(3) . . ?
O30 Mo5 O3 69.6(3) . . ?
O21 Mo6 O22 104.5(4) . . ?
O21 Mo6 O31 100.1(4) . . ?
O22 Mo6 O31 97.8(4) . . ?
O21 Mo6 O13 102.5(4) . . ?
O22 Mo6 O13 86.6(3) . . ?
O31 Mo6 O13 155.1(4) . . ?
O21 Mo6 O20 97.1(4) . . ?
O22 Mo6 O20 157.0(4) . . ?
O31 Mo6 O20 86.0(3) . . ?
O13 Mo6 O20 80.9(3) . . ?
O21 Mo6 O3 164.0(4) . . ?
O22 Mo6 O3 90.4(4) . . ?
O31 Mo6 O3 71.5(3) . . ?
O13 Mo6 O3 84.0(4) . . ?
O20 Mo6 O3 69.2(3) . . ?
O23 Mo7 O24 100.9(4) . . ?
O23 Mo7 O14 104.0(4) . . ?
O24 Mo7 O14 96.0(4) . . ?
O23 Mo7 O32 100.1(4) . . ?
O24 Mo7 O32 88.6(3) . . ?
O14 Mo7 O32 154.1(4) . . ?
O23 Mo7 O22 103.1(4) . . ?
O24 Mo7 O22 155.0(4) . . ?
O14 Mo7 O22 85.1(3) . . ?
O32 Mo7 O22 80.4(3) . . ?
O23 Mo7 O3' 152.8(7) . . ?
O24 Mo7 O3' 101.4(7) . . ?
O14 Mo7 O3' 58.4(7) . . ?
O32 Mo7 O3' 95.7(7) . . ?
O22 Mo7 O3' 58.0(7) . . ?
O23 Mo7 O4 166.2(4) . . ?
O24 Mo7 O4 71.4(3) . . ?
O14 Mo7 O4 88.5(4) . . ?
O32 Mo7 O4 68.8(3) . . ?
O22 Mo7 O4 83.6(3) . . ?
O3' Mo7 O4 40.4(7) . . ?
O25 Mo8 O26 105.4(5) . . ?
O25 Mo8 O33 103.5(4) . . ?
O26 Mo8 O33 96.9(4) . . ?
O25 Mo8 O15 100.9(4) . . ?
O26 Mo8 O15 86.9(4) . . ?
O33 Mo8 O15 153.3(4) . . ?
O25 Mo8 O24 99.1(4) . . ?
O26 Mo8 O24 153.7(4) . . ?
O33 Mo8 O24 86.5(3) . . ?
O15 Mo8 O24 79.0(3) . . ?
O25 Mo8 O2' 149.0(8) . . ?
O26 Mo8 O2' 57.6(8) . . ?
O33 Mo8 O2' 104.2(8) . . ?
O15 Mo8 O2' 55.9(7) . . ?
O24 Mo8 O2' 96.2(8) . . ?
O25 Mo8 O4 165.8(4) . . ?
O26 Mo8 O4 88.3(4) . . ?
O33 Mo8 O4 70.3(3) . . ?
O15 Mo8 O4 83.5(4) . . ?
O24 Mo8 O4 68.2(3) . . ?
O2' Mo8 O4 43.3(8) . . ?
O27 Mo9 O16 106.0(4) . . ?
O27 Mo9 O28 101.9(4) . . ?
O16 Mo9 O28 96.8(4) . . ?
O27 Mo9 O26 102.8(4) . . ?
O16 Mo9 O26 86.5(4) . . ?
O28 Mo9 O26 153.1(4) . . ?
O27 Mo9 O34 98.0(4) . . ?
O16 Mo9 O34 154.3(4) . . ?
O28 Mo9 O34 87.0(4) . . ?
O26 Mo9 O34 79.2(4) . . ?
O27 Mo9 O2' 150.4(8) . . ?
O16 Mo9 O2' 58.0(7) . . ?
O28 Mo9 O2' 104.7(8) . . ?
O26 Mo9 O2' 54.9(8) . . ?
O34 Mo9 O2' 96.4(7) . . ?
O27 Mo9 O2 163.3(3) . . ?
O16 Mo9 O2 89.8(4) . . ?
O28 Mo9 O2 70.5(3) . . ?
O26 Mo9 O2 82.9(4) . . ?
O34 Mo9 O2 67.4(3) . . ?
O2' Mo9 O2 44.4(8) . . ?
O38 Mo10 O34 102.4(5) . . ?
O38 Mo10 O37 103.4(4) . . ?
O34 Mo10 O37 96.7(4) . . ?
O38 Mo10 O35 101.5(4) . . ?
O34 Mo10 O35 154.4(4) . . ?
O37 Mo10 O35 86.5(3) . . ?
O38 Mo10 O29 98.2(4) . . ?
O34 Mo10 O29 87.3(3) . . ?
O37 Mo10 O29 156.6(4) . . ?
O35 Mo10 O29 80.4(3) . . ?
O38 Mo10 O2 165.4(4) . . ?
O34 Mo10 O2 71.4(4) . . ?
O37 Mo10 O2 90.6(3) . . ?
O35 Mo10 O2 83.2(3) . . ?
O29 Mo10 O2 68.9(3) . . ?
O38 Mo10 O4' 152.7(7) . . ?
O34 Mo10 O4' 100.3(7) . . ?
O37 Mo10 O4' 58.8(7) . . ?
O35 Mo10 O4' 59.8(7) . . ?
O29 Mo10 O4' 97.8(7) . . ?
O2 Mo10 O4' 40.6(6) . . ?
O39 Mo11 O35 103.9(4) . . ?
O39 Mo11 O30 101.1(4) . . ?
O35 Mo11 O30 97.5(4) . . ?
O39 Mo11 O36 101.9(4) . . ?
O35 Mo11 O36 86.1(3) . . ?
O30 Mo11 O36 155.1(4) . . ?
O39 Mo11 O31 99.6(4) . . ?
O35 Mo11 O31 154.6(4) . . ?
O30 Mo11 O31 87.4(4) . . ?
O36 Mo11 O31 79.6(4) . . ?
O39 Mo11 O3 166.3(3) . . ?
O35 Mo11 O3 89.0(4) . . ?
O30 Mo11 O3 72.1(3) . . ?
O36 Mo11 O3 83.4(3) . . ?
O31 Mo11 O3 68.7(3) . . ?
O40 Mo12 O36 104.7(5) . . ?
O40 Mo12 O32 101.6(4) . . ?
O36 Mo12 O32 96.4(4) . . ?
O40 Mo12 O33 100.1(4) . . ?
O36 Mo12 O33 154.1(4) . . ?
O32 Mo12 O33 85.9(3) . . ?
O40 Mo12 O37 102.3(4) . . ?
O36 Mo12 O37 86.9(3) . . ?
O32 Mo12 O37 154.2(4) . . ?
O33 Mo12 O37 80.5(3) . . ?
O40 Mo12 O4 165.8(4) . . ?
O36 Mo12 O4 88.1(4) . . ?
O32 Mo12 O4 70.3(3) . . ?
O33 Mo12 O4 68.3(3) . . ?
O37 Mo12 O4 84.3(3) . . ?
O40 Mo12 O4' 153.0(7) . . ?
O36 Mo12 O4' 61.2(7) . . ?
O32 Mo12 O4' 102.8(7) . . ?
O33 Mo12 O4' 93.1(7) . . ?
O37 Mo12 O4' 56.6(7) . . ?
O4 Mo12 O4' 40.2(6) . . ?
N10 Ag1 N1 160.8(3) . . ?
N10 Ag1 N5 120.1(3) . . ?
N1 Ag1 N5 77.7(3) . . ?
N21 Ag2 N6 138.4(3) . . ?
N21 Ag2 N9 98.8(3) . . ?
N6 Ag2 N9 122.6(3) . . ?
N21 Ag2 O39 105.4(3) . . ?
N6 Ag2 O39 82.8(3) . . ?
N9 Ag2 O39 77.1(3) . . ?
N13 Ag3 N19 126.9(3) . 8_755 ?
N13 Ag3 N22 110.0(3) . . ?
N19 Ag3 N22 120.8(3) 8_755 . ?
N13 Ag3 O39 103.1(3) . . ?
N19 Ag3 O39 82.1(3) 8_755 . ?
N22 Ag3 O39 101.5(3) . . ?
C5 S1 C7 99.0(5) . . ?
C1 S2 C3 102.6(5) . . ?
P1 O1 Mo1 127.0(5) . . ?
P1 O1 Mo2 124.3(5) . . ?
Mo1 O1 Mo2 90.5(3) . . ?
P1 O1 Mo3 123.7(5) . . ?
Mo1 O1 Mo3 90.6(3) . . ?
Mo2 O1 Mo3 89.9(3) . . ?
P1 O2 Mo10 126.1(5) . . ?
P1 O2 Mo4 125.6(5) . . ?
Mo10 O2 Mo4 91.1(3) . . ?
P1 O2 Mo9 123.3(5) . . ?
Mo10 O2 Mo9 90.3(3) . . ?
Mo4 O2 Mo9 89.6(3) . . ?
P1 O3 Mo6 124.5(5) . . ?
P1 O3 Mo5 123.6(4) . . ?
Mo6 O3 Mo5 92.4(3) . . ?
P1 O3 Mo11 124.3(5) . . ?
Mo6 O3 Mo11 91.3(3) . . ?
Mo5 O3 Mo11 91.1(3) . . ?
P1 O4 Mo7 125.7(5) . . ?
P1 O4 Mo12 125.5(5) . . ?
Mo7 O4 Mo12 90.7(3) . . ?
P1 O4 Mo8 123.8(5) . . ?
Mo7 O4 Mo8 90.0(3) . . ?
Mo12 O4 Mo8 90.4(3) . . ?
P1 O1' Mo1 126.1(16) . . ?
P1 O1' Mo4 124.7(17) . . ?
Mo1 O1' Mo4 94.5(9) . . ?
P1 O2' Mo8 122.4(15) . . ?
P1 O2' Mo3 120.1(16) . . ?
Mo8 O2' Mo3 96.8(11) . . ?
P1 O2' Mo9 119.1(15) . . ?
Mo8 O2' Mo9 96.8(11) . . ?
Mo3 O2' Mo9 95.9(11) . . ?
P1 O3' Mo7 126.2(15) . . ?
P1 O3' Mo2 121.1(13) . . ?
Mo7 O3' Mo2 95.0(9) . . ?
P1 O4' Mo10 125.7(15) . . ?
P1 O4' Mo12 125.2(14) . . ?
Mo10 O4' Mo12 96.3(9) . . ?
Mo2 O8 Mo1 128.4(5) . . ?
Mo3 O9 Mo2 129.7(5) . . ?
Mo1 O10 Mo3 128.7(5) . . ?
Mo1 O11 Mo4 149.5(5) . . ?
Mo5 O12 Mo1 145.9(5) . . ?
Mo2 O13 Mo6 147.3(5) . . ?
Mo7 O14 Mo2 148.9(5) . . ?
Mo3 O15 Mo8 149.6(5) . . ?
Mo9 O16 Mo3 148.6(5) . . ?
Mo4 O18 Mo5 148.6(5) . . ?
Mo5 O20 Mo6 127.3(5) . . ?
Mo6 O22 Mo7 148.6(5) . . ?
Mo7 O24 Mo8 130.1(5) . . ?
Mo8 O26 Mo9 148.6(5) . . ?
Mo9 O28 Mo4 130.6(5) . . ?
Mo4 O29 Mo10 129.2(5) . . ?
Mo11 O30 Mo5 127.2(5) . . ?
Mo6 O31 Mo11 128.4(5) . . ?
Mo12 O32 Mo7 130.1(5) . . ?
Mo8 O33 Mo12 131.1(5) . . ?
Mo10 O34 Mo9 130.8(5) . . ?
Mo11 O35 Mo10 149.2(5) . . ?
Mo12 O36 Mo11 149.1(5) . . ?
Mo10 O37 Mo12 146.1(5) . . ?
Mo11 O39 Ag3 118.8(3) . . ?
Mo11 O39 Ag2 143.9(4) . . ?
Ag3 O39 Ag2 87.5(2) . . ?
C1 N1 N2 106.8(9) . . ?
C1 N1 Ag1 137.1(8) . . ?
N2 N1 Ag1 115.6(7) . . ?
N3 N2 N1 109.7(9) . . ?
N2 N3 N4 107.0(9) . . ?
C1 N4 N3 108.3(9) . . ?
C1 N4 C2 130.4(9) . . ?
N3 N4 C2 121.3(9) . . ?
C3 N5 N6 105.3(9) . . ?
C3 N5 Ag1 134.3(7) . . ?
N6 N5 Ag1 120.0(7) . . ?
N7 N6 N5 112.7(10) . . ?
N7 N6 Ag2 130.4(8) . . ?
N5 N6 Ag2 116.7(8) . . ?
N6 N7 N8 105.2(10) . . ?
C3 N8 N7 108.6(10) . . ?
C3 N8 C4 130.4(11) . . ?
N7 N8 C4 120.9(11) . . ?
C5 N9 N10 105.0(9) . . ?
C5 N9 Ag2 129.8(7) . . ?
N10 N9 Ag2 110.7(6) . . ?
N11 N10 N9 112.5(9) . . ?
N11 N10 Ag1 125.4(7) . . ?
N9 N10 Ag1 121.6(7) . . ?
N10 N11 N12 104.7(9) . . ?
C5 N12 N11 109.9(9) . . ?
C5 N12 C6 130.8(9) . . ?
N11 N12 C6 119.3(9) . . ?
C7 N13 N14 106.0(8) . . ?
C7 N13 Ag3 129.7(7) . . ?
N14 N13 Ag3 123.0(6) . . ?
N15 N14 N13 110.3(9) . . ?
N14 N15 N16 107.1(8) . . ?
C7 N16 N15 108.2(9) . . ?
C7 N16 C8 131.4(10) . . ?
N15 N16 C8 120.3(9) . . ?
C9 N17 N18 105.1(8) . . ?
N19 N18 N17 110.5(8) . . ?
N18 N19 N20 107.1(8) . . ?
N18 N19 Ag3 123.2(6) . 8_765 ?
N20 N19 Ag3 125.7(6) . 8_765 ?
C9 N20 N19 107.2(8) . . ?
C9 N20 C10 131.5(9) . . ?
N19 N20 C10 121.3(8) . . ?
C11 N21 N22 105.5(8) . . ?
C11 N21 Ag2 135.5(7) . . ?
N22 N21 Ag2 119.0(6) . . ?
N23 N22 N21 111.7(9) . . ?
N23 N22 Ag3 124.9(7) . . ?
N21 N22 Ag3 121.8(7) . . ?
N22 N23 N24 105.1(9) . . ?
N23 N24 C11 110.1(9) . . ?
N23 N24 C12 119.5(10) . . ?
C11 N24 C12 130.4(10) . . ?
N1 C1 N4 108.3(10) . . ?
N1 C1 S2 134.3(9) . . ?
N4 C1 S2 117.1(8) . . ?
N5 C3 N8 108.2(10) . . ?
N5 C3 S2 131.7(9) . . ?
N8 C3 S2 120.1(8) . . ?
N12 C5 N9 107.8(9) . . ?
N12 C5 S1 125.1(8) . . ?
N9 C5 S1 126.6(8) . . ?
N13 C7 N16 108.4(9) . . ?
N13 C7 S1 124.9(7) . . ?
N16 C7 S1 126.3(8) . . ?
N17 C9 N20 110.1(9) . . ?
N17 C9 S3 128.3(8) . . ?
N20 C9 S3 121.6(8) . . ?
N21 C11 N24 107.6(9) . . ?
N21 C11 S3 125.8(9) . . ?
N24 C11 S3 126.3(8) . . ?
C11 S3 C9 97.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.628
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.208
_database_code_depnum_ccdc_archive 'CCDC 920360'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'O40 P W12, C13 H20 Ag3 N16 (H2O)2 S4, 4(H2O)'
_chemical_formula_sum            'C13 H32 Ag3 N16 O46 P S4 W12'
_chemical_formula_weight         3837.47

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'
Ag Ag -0.8971 1.1015 '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'
S S 0.1246 0.1234 '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   'P 21/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                   18.274(3)
_cell_length_b                   16.737(3)
_cell_length_c                   26.438(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 131.755(7)
_cell_angle_gamma                90.00
_cell_volume                     6032.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7850
_cell_measurement_theta_min      2.9985
_cell_measurement_theta_max      28.182

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6744
_exptl_absorpt_coefficient_mu    24.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1233
_exptl_absorpt_correction_T_max  0.1233
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40606
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10554
_reflns_number_gt                8083
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0254P)²+26.6005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10554
_refine_ls_number_parameters     884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_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
W1 W 0.64899(3) 1.24017(3) 0.79353(2) 0.02157(11) Uani 1 1 d . . .
W2 W 0.56330(3) 1.11400(3) 0.66092(2) 0.02609(11) Uani 1 1 d . . .
W3 W 0.76817(3) 1.06361(3) 0.82390(2) 0.02296(11) Uani 1 1 d . . .
W4 W 0.88258(3) 1.34749(3) 0.88350(2) 0.02018(10) Uani 1 1 d . . .
W5 W 0.66424(3) 1.40650(3) 0.70896(2) 0.02311(11) Uani 1 1 d . . .
W6 W 0.57389(3) 1.28192(3) 0.57565(2) 0.02692(12) Uani 1 1 d . . .
W7 W 0.70136(3) 1.09233(3) 0.60513(2) 0.02938(12) Uani 1 1 d . . .
W8 W 0.90431(3) 1.03717(3) 0.76646(2) 0.02376(11) Uani 1 1 d . . .
W9 W 1.00044(3) 1.17215(3) 0.90981(2) 0.02317(11) Uani 1 1 d . . .
W10 W 1.00902(3) 1.32983(3) 0.83068(2) 0.02612(12) Uani 1 1 d . . .
W11 W 0.78921(4) 1.38302(3) 0.65464(2) 0.02906(12) Uani 1 1 d . . .
W12 W 0.91871(3) 1.19336(3) 0.68950(2) 0.03020(12) Uani 1 1 d . . .
P1 P 0.78484(17) 1.22188(17) 0.74178(12) 0.0126(5) Uani 1 1 d . . .
Ag1 Ag 0.53360(7) 0.91178(7) 0.72971(5) 0.0450(3) Uani 1 1 d . . .
Ag2 Ag 1.35861(7) 0.68658(7) 1.05055(6) 0.0465(3) Uani 1 1 d . . .
Ag3 Ag 1.40037(12) 0.92240(12) 1.10791(10) 0.0821(6) Uani 0.80 1 d P . .
Ag3' Ag 1.3795(5) 0.9191(5) 1.0401(5) 0.100(3) Uani 0.20 1 d P . .
S1 S 0.6536(2) 0.7463(2) 0.83279(17) 0.0425(9) Uani 1 1 d . . .
S2 S 0.97454(19) 0.83000(19) 0.92012(15) 0.0317(7) Uani 1 1 d . . .
S3 S 0.7790(2) 0.8419(2) 0.76643(15) 0.0391(8) Uani 1 1 d . . .
S4 S 0.8459(2) 0.5968(2) 0.93795(16) 0.0404(8) Uani 1 1 d . . .
N1 N 0.6037(6) 0.8962(7) 0.8396(5) 0.033(3) Uani 1 1 d . . .
N2 N 0.6126(8) 0.9394(8) 0.8874(6) 0.049(3) Uani 1 1 d . . .
N3 N 0.6464(8) 0.8948(9) 0.9394(5) 0.050(3) Uani 1 1 d . . .
N4 N 0.6614(7) 0.8240(8) 0.9277(5) 0.047(3) Uani 1 1 d . . .
N5 N 1.1472(6) 0.7486(6) 0.9799(4) 0.025(2) Uani 1 1 d . . .
N6 N 1.2403(6) 0.7736(6) 1.0122(5) 0.030(2) Uani 1 1 d . . .
N7 N 1.2482(6) 0.8503(6) 1.0156(5) 0.030(2) Uani 1 1 d . . .
N8 N 1.1579(6) 0.8783(6) 0.9850(4) 0.027(2) Uani 1 1 d . . .
N9 N 0.5771(7) 0.8590(6) 0.6704(5) 0.030(2) Uani 1 1 d . . .
N10 N 0.5083(7) 0.8611(7) 0.6026(5) 0.036(3) Uani 1 1 d . . .
N11 N 0.5468(7) 0.8548(7) 0.5759(4) 0.034(3) Uani 1 1 d . . .
N12 N 0.6437(6) 0.8471(6) 0.6282(4) 0.027(2) Uani 1 1 d . . .
N13 N 0.6717(7) 0.5138(6) 0.8492(5) 0.034(2) Uani 1 1 d . . .
N14 N 0.6308(7) 0.4516(6) 0.8568(5) 0.033(2) Uani 1 1 d . . .
N15 N 0.6865(7) 0.4298(6) 0.9192(5) 0.034(2) Uani 1 1 d . . .
N16 N 0.7668(7) 0.4768(6) 0.9546(5) 0.027(2) Uani 1 1 d . . .
C1 C 0.8241(7) 0.7181(7) 0.8567(5) 0.022(2) Uani 1 1 d . . .
C2 C 0.7824(7) 0.7690(7) 0.8797(6) 0.028(3) Uani 1 1 d . . .
H2A H 0.7886 0.8250 0.8735 0.034 Uiso 1 1 calc R . .
H2B H 0.8202 0.7601 0.9277 0.034 Uiso 1 1 calc R . .
C3 C 0.9360(7) 0.7261(7) 0.9063(5) 0.024(3) Uani 1 1 d . . .
H3A H 0.9608 0.6972 0.8886 0.029 Uiso 1 1 calc R . .
H3B H 0.9640 0.7021 0.9493 0.029 Uiso 1 1 calc R . .
C4 C 0.7777(8) 0.7356(7) 0.7831(5) 0.028(3) Uani 1 1 d . . .
H4A H 0.7104 0.7169 0.7522 0.034 Uiso 1 1 calc R . .
H4B H 0.8129 0.7056 0.7737 0.034 Uiso 1 1 calc R . .
C5 C 0.8038(8) 0.6272(7) 0.8567(5) 0.027(3) Uani 1 1 d . . .
H5A H 0.8370 0.5958 0.8463 0.033 Uiso 1 1 calc R . .
H5B H 0.7340 0.6170 0.8217 0.033 Uiso 1 1 calc R . .
C6 C 0.6377(8) 0.8250(9) 0.8679(6) 0.034(3) Uani 1 1 d . . .
C7 C 0.7004(9) 0.7580(10) 0.9766(7) 0.057(4) Uani 1 1 d . . .
H7A H 0.6763 0.7628 0.9994 0.086 Uiso 1 1 calc R . .
H7B H 0.7708 0.7603 1.0092 0.086 Uiso 1 1 calc R . .
H7C H 0.6795 0.7079 0.9529 0.086 Uiso 1 1 calc R . .
C8 C 1.0980(8) 0.8158(7) 0.9628(6) 0.028(3) Uani 1 1 d . . .
C9 C 1.1370(9) 0.9634(7) 0.9776(7) 0.043(3) Uani 1 1 d . . .
H9A H 1.1344 0.9802 1.0111 0.065 Uiso 1 1 calc R . .
H9B H 1.0750 0.9738 0.9331 0.065 Uiso 1 1 calc R . .
H9C H 1.1877 0.9923 0.9837 0.065 Uiso 1 1 calc R . .
C10 C 0.6621(8) 0.8495(7) 0.6857(6) 0.030(3) Uani 1 1 d . . .
C11 C 0.7085(10) 0.8388(9) 0.6155(7) 0.052(4) Uani 1 1 d . . .
H11A H 0.7203 0.7832 0.6146 0.078 Uiso 1 1 calc R . .
H11B H 0.7695 0.8651 0.6508 0.078 Uiso 1 1 calc R . .
H11C H 0.6790 0.8627 0.5726 0.078 Uiso 1 1 calc R . .
C12 C 0.7579(8) 0.5261(7) 0.9117(6) 0.027(3) Uani 1 1 d . . .
C13 C 0.8468(9) 0.4672(9) 1.0281(5) 0.041(3) Uani 1 1 d . . .
H13A H 0.8457 0.5109 1.0511 0.061 Uiso 1 1 calc R . .
H13B H 0.9085 0.4665 1.0391 0.061 Uiso 1 1 calc R . .
H13C H 0.8383 0.4178 1.0422 0.061 Uiso 1 1 calc R . .
O1 O 0.7201(5) 1.1796(4) 0.7507(3) 0.0187(16) Uani 1 1 d . . .
O2 O 0.8768(4) 1.2533(4) 0.8106(3) 0.0184(16) Uani 1 1 d . . .
O3 O 0.7277(5) 1.2917(4) 0.6924(3) 0.0201(16) Uani 1 1 d . . .
O4 O 0.8140(5) 1.1639(5) 0.7135(3) 0.0220(17) Uani 1 1 d . . .
O6 O 0.4531(5) 1.0692(5) 0.6088(4) 0.039(2) Uani 1 1 d . . .
O7 O 0.7827(6) 0.9851(5) 0.8697(4) 0.036(2) Uani 1 1 d . . .
O8 O 0.5485(5) 1.1799(5) 0.7143(4) 0.0282(18) Uani 1 1 d . . .
O9 O 0.6385(5) 1.0431(5) 0.7370(4) 0.0299(19) Uani 1 1 d . . .
O10 O 0.7066(5) 1.1394(5) 0.8397(4) 0.0257(18) Uani 1 1 d . . .
O11 O 0.7751(5) 1.2865(5) 0.8587(3) 0.0241(17) Uani 1 1 d . . .
O12 O 0.6233(5) 1.3260(5) 0.7379(3) 0.0244(17) Uani 1 1 d . . .
O13 O 0.5400(5) 1.2086(5) 0.6126(4) 0.033(2) Uani 1 1 d . . .
O14 O 0.6276(5) 1.0759(5) 0.6327(4) 0.0308(19) Uani 1 1 d . . .
O15 O 0.8207(5) 1.0275(5) 0.7852(4) 0.0271(18) Uani 1 1 d . . .
O16 O 0.8881(5) 1.1199(4) 0.8865(3) 0.0227(17) Uani 1 1 d . . .
O17 O 0.9065(5) 1.4093(5) 0.9428(4) 0.0287(18) Uani 1 1 d . . .
O18 O 0.7860(5) 1.4026(5) 0.7996(3) 0.0245(18) Uani 1 1 d . . .
O19 O 0.6127(6) 1.4913(5) 0.7072(4) 0.036(2) Uani 1 1 d . . .
O20 O 0.5633(5) 1.3681(5) 0.6182(4) 0.0284(18) Uani 1 1 d . . .
O21 O 0.4670(6) 1.2916(6) 0.4947(4) 0.041(2) Uani 1 1 d . . .
O22 O 0.6357(5) 1.1924(5) 0.5719(3) 0.032(2) Uani 1 1 d . . .
O23 O 0.6405(6) 1.0367(6) 0.5340(4) 0.047(2) Uani 1 1 d . . .
O24 O 0.7943(5) 1.0160(5) 0.6738(4) 0.032(2) Uani 1 1 d . . .
O25 O 0.9652(6) 0.9495(5) 0.7942(4) 0.036(2) Uani 1 1 d . . .
O26 O 0.9841(5) 1.1011(5) 0.8471(3) 0.0249(18) Uani 1 1 d . . .
O27 O 1.0964(5) 1.1312(5) 0.9849(4) 0.032(2) Uani 1 1 d . . .
O28 O 0.9695(5) 1.2623(5) 0.9383(3) 0.0260(18) Uani 1 1 d . . .
O29 O 0.9775(5) 1.3823(5) 0.8781(4) 0.0272(18) Uani 1 1 d . . .
O30 O 0.7276(5) 1.4459(5) 0.6790(4) 0.0274(18) Uani 1 1 d . . .
O31 O 0.6587(6) 1.3493(5) 0.5759(4) 0.033(2) Uani 1 1 d . . .
O32 O 0.8061(6) 1.1365(5) 0.6133(4) 0.036(2) Uani 1 1 d . . .
O33 O 0.9614(5) 1.0937(5) 0.7368(4) 0.033(2) Uani 1 1 d . . .
O34 O 1.0668(5) 1.2466(5) 0.8979(3) 0.0289(19) Uani 1 1 d . . .
O35 O 0.9042(5) 1.3823(5) 0.7491(4) 0.0307(19) Uani 1 1 d . . .
O36 O 0.8398(5) 1.2882(5) 0.6490(4) 0.031(2) Uani 1 1 d . . .
O37 O 0.9938(5) 1.2500(5) 0.7727(4) 0.0314(19) Uani 1 1 d . . .
O38 O 1.1087(6) 1.3821(6) 0.8585(4) 0.045(2) Uani 1 1 d . . .
O39 O 0.8123(6) 1.4541(5) 0.6217(4) 0.039(2) Uani 1 1 d . . .
O40 O 0.9896(6) 1.1974(6) 0.6694(4) 0.049(3) Uani 1 1 d . . .
O1W O 1.5118(16) 0.9275(10) 1.2322(10) 0.064(5) Uani 0.70 1 d P . .
O1W' O 1.520(4) 0.888(3) 1.220(3) 0.064(5) Uani 0.30 1 d P . .
O2W O 1.516(3) 0.826(2) 1.1231(17) 0.142(16) Uani 0.50 1 d P . .
O2W' O 1.4657(18) 0.8457(18) 1.0777(14) 0.082(9) Uani 0.50 1 d P . .
O3W O 0.6626(12) 0.6261(10) 0.6431(7) 0.127(6) Uani 1 1 d . . .
O4W O 0.8010(13) 0.6355(12) 0.6230(10) 0.163(7) Uani 1 1 d . . .
O5W O 1.429(2) 1.0126(18) 1.0033(16) 0.164(13) Uani 0.70 1 d P . .
O5W' O 1.455(6) 0.951(4) 1.039(4) 0.164(13) Uani 0.30 1 d P . .
O6W O 0.900(2) 0.5548(16) 0.7946(14) 0.242(13) Uani 1 1 d . . .
O5 O 0.5903(5) 1.2671(5) 0.8211(4) 0.032(2) 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
W1 O5 1.709(7) . ?
W1 O12 1.878(7) . ?
W1 O11 1.895(7) . ?
W1 O8 1.912(7) . ?
W1 O10 1.931(8) . ?
W1 O1 2.439(7) . ?
W2 O6 1.680(7) . ?
W2 O14 1.874(8) . ?
W2 O13 1.896(8) . ?
W2 O9 1.913(8) . ?
W2 O8 1.945(8) . ?
W2 O1 2.448(7) . ?
W3 O7 1.685(8) . ?
W3 O16 1.897(7) . ?
W3 O15 1.908(7) . ?
W3 O10 1.918(7) . ?
W3 O9 1.940(8) . ?
W3 O1 2.454(7) . ?
W4 O17 1.675(7) . ?
W4 O28 1.895(8) . ?
W4 O11 1.901(7) . ?
W4 O18 1.917(7) . ?
W4 O29 1.922(7) . ?
W4 O2 2.437(7) . ?
W5 O19 1.686(8) . ?
W5 O18 1.896(7) . ?
W5 O30 1.903(7) . ?
W5 O20 1.917(7) . ?
W5 O12 1.930(7) . ?
W5 O3 2.429(7) . ?
W6 O21 1.690(8) . ?
W6 O13 1.911(8) . ?
W6 O31 1.914(8) . ?
W6 O20 1.918(8) . ?
W6 O22 1.918(8) . ?
W6 O3 2.429(7) . ?
W7 O23 1.690(8) . ?
W7 O22 1.901(8) . ?
W7 O32 1.924(8) . ?
W7 O24 1.925(8) . ?
W7 O14 1.932(8) . ?
W7 O4 2.454(7) . ?
W8 O25 1.686(8) . ?
W8 O24 1.900(7) . ?
W8 O15 1.901(7) . ?
W8 O26 1.916(7) . ?
W8 O33 1.921(8) . ?
W8 O4 2.471(7) . ?
W9 O27 1.687(7) . ?
W9 O26 1.896(7) . ?
W9 O34 1.906(8) . ?
W9 O16 1.916(7) . ?
W9 O28 1.932(7) . ?
W9 O2 2.437(7) . ?
W10 O38 1.685(8) . ?
W10 O35 1.895(8) . ?
W10 O29 1.908(7) . ?
W10 O37 1.910(8) . ?
W10 O34 1.928(8) . ?
W10 O2 2.460(7) . ?
W11 O39 1.686(8) . ?
W11 O36 1.892(8) . ?
W11 O35 1.914(7) . ?
W11 O31 1.931(8) . ?
W11 O30 1.939(7) . ?
W11 O3 2.469(7) . ?
W12 O40 1.697(8) . ?
W12 O37 1.896(8) . ?
W12 O33 1.912(8) . ?
W12 O32 1.918(9) . ?
W12 O36 1.921(8) . ?
W12 O4 2.435(7) . ?
P1 O4 1.522(7) . ?
P1 O1 1.527(7) . ?
P1 O2 1.529(7) . ?
P1 O3 1.531(7) . ?
Ag1 N1 2.278(10) . ?
Ag1 N9 2.351(10) . ?
Ag1 N14 2.356(10) 2_656 ?
Ag1 O9 2.837(8) . ?
Ag2 N6 2.214(9) . ?
Ag2 N10 2.237(10) 4_676 ?
Ag2 N15 2.447(10) 3_767 ?
Ag3 O2W' 2.23(2) . ?
Ag3 O1W' 2.29(5) . ?
Ag3 N2 2.336(13) 3_777 ?
Ag3 O1W 2.458(19) . ?
Ag3 O2W 2.47(3) . ?
Ag3 N7 2.472(10) . ?
Ag3' O5W' 1.50(8) . ?
Ag3' O2W' 1.70(3) . ?
Ag3' O5W 2.33(3) . ?
S1 C6 1.745(14) . ?
S1 C2 1.826(10) . ?
S2 C8 1.740(11) . ?
S2 C3 1.820(12) . ?
S3 C10 1.750(12) . ?
S3 C4 1.838(12) . ?
S4 C12 1.727(11) . ?
S4 C5 1.807(11) . ?
N1 C6 1.321(16) . ?
N1 N2 1.369(14) . ?
N2 N3 1.302(15) . ?
N2 Ag3 2.336(13) 3_777 ?
N3 N4 1.299(16) . ?
N4 C6 1.330(15) . ?
N4 C7 1.475(18) . ?
N5 C8 1.318(14) . ?
N5 N6 1.365(12) . ?
N6 N7 1.288(13) . ?
N7 N8 1.348(12) . ?
N8 C8 1.334(14) . ?
N8 C9 1.454(15) . ?
N9 C10 1.329(13) . ?
N9 N10 1.339(12) . ?
N10 N11 1.289(13) . ?
N10 Ag2 2.237(10) 4_475 ?
N11 N12 1.343(12) . ?
N12 C10 1.321(14) . ?
N12 C11 1.435(14) . ?
N13 C12 1.337(14) . ?
N13 N14 1.371(13) . ?
N14 N15 1.287(13) . ?
N14 Ag1 2.356(9) 2_646 ?
N15 N16 1.350(12) . ?
N15 Ag2 2.447(10) 3_767 ?
N16 C12 1.321(14) . ?
N16 C13 1.468(14) . ?
C1 C2 1.515(14) . ?
C1 C3 1.531(14) . ?
C1 C4 1.547(14) . ?
C1 C5 1.566(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
O5 W1 O12 103.4(4) . . ?
O5 W1 O11 103.5(3) . . ?
O12 W1 O11 85.3(3) . . ?
O5 W1 O8 100.9(3) . . ?
O12 W1 O8 89.3(3) . . ?
O11 W1 O8 155.6(3) . . ?
O5 W1 O10 101.1(3) . . ?
O12 W1 O10 155.5(3) . . ?
O11 W1 O10 87.8(3) . . ?
O8 W1 O10 87.3(3) . . ?
O5 W1 O1 170.3(3) . . ?
O12 W1 O1 83.5(3) . . ?
O11 W1 O1 83.7(3) . . ?
O8 W1 O1 72.0(3) . . ?
O10 W1 O1 72.3(3) . . ?
O6 W2 O14 104.4(4) . . ?
O6 W2 O13 102.2(4) . . ?
O14 W2 O13 86.3(3) . . ?
O6 W2 O9 102.4(4) . . ?
O14 W2 O9 90.3(3) . . ?
O13 W2 O9 155.3(3) . . ?
O6 W2 O8 100.3(4) . . ?
O14 W2 O8 155.2(3) . . ?
O13 W2 O8 86.4(3) . . ?
O9 W2 O8 86.5(3) . . ?
O6 W2 O1 170.2(3) . . ?
O14 W2 O1 84.3(3) . . ?
O13 W2 O1 82.6(3) . . ?
O9 W2 O1 72.6(3) . . ?
O8 W2 O1 71.3(3) . . ?
O7 W3 O16 102.9(4) . . ?
O7 W3 O15 104.1(4) . . ?
O16 W3 O15 85.6(3) . . ?
O7 W3 O10 101.2(3) . . ?
O16 W3 O10 89.2(3) . . ?
O15 W3 O10 154.7(3) . . ?
O7 W3 O9 101.4(4) . . ?
O16 W3 O9 155.7(3) . . ?
O15 W3 O9 87.9(3) . . ?
O10 W3 O9 86.8(3) . . ?
O7 W3 O1 170.7(3) . . ?
O16 W3 O1 83.9(3) . . ?
O15 W3 O1 82.7(3) . . ?
O10 W3 O1 72.2(3) . . ?
O9 W3 O1 72.1(3) . . ?
O17 W4 O28 100.7(3) . . ?
O17 W4 O11 102.7(3) . . ?
O28 W4 O11 90.4(3) . . ?
O17 W4 O18 104.6(3) . . ?
O28 W4 O18 154.7(3) . . ?
O11 W4 O18 85.1(3) . . ?
O17 W4 O29 101.3(3) . . ?
O28 W4 O29 87.0(3) . . ?
O11 W4 O29 155.9(3) . . ?
O18 W4 O29 87.1(3) . . ?
O17 W4 O2 170.6(3) . . ?
O28 W4 O2 72.0(3) . . ?
O11 W4 O2 83.6(3) . . ?
O18 W4 O2 82.7(3) . . ?
O29 W4 O2 72.8(3) . . ?
O19 W5 O18 103.2(4) . . ?
O19 W5 O30 100.4(4) . . ?
O18 W5 O30 90.6(3) . . ?
O19 W5 O20 101.1(4) . . ?
O18 W5 O20 155.6(3) . . ?
O30 W5 O20 86.6(3) . . ?
O19 W5 O12 104.0(4) . . ?
O18 W5 O12 85.0(3) . . ?
O30 W5 O12 155.6(3) . . ?
O20 W5 O12 87.6(3) . . ?
O19 W5 O3 170.1(3) . . ?
O18 W5 O3 84.3(3) . . ?
O30 W5 O3 72.8(3) . . ?
O20 W5 O3 71.7(3) . . ?
O12 W5 O3 82.9(3) . . ?
O21 W6 O13 102.4(4) . . ?
O21 W6 O31 101.4(4) . . ?
O13 W6 O31 156.2(3) . . ?
O21 W6 O20 100.9(4) . . ?
O13 W6 O20 89.4(3) . . ?
O31 W6 O20 87.3(3) . . ?
O21 W6 O22 103.4(4) . . ?
O13 W6 O22 85.8(3) . . ?
O31 W6 O22 87.6(3) . . ?
O20 W6 O22 155.7(3) . . ?
O21 W6 O3 170.6(4) . . ?
O13 W6 O3 83.6(3) . . ?
O31 W6 O3 73.0(3) . . ?
O20 W6 O3 71.7(3) . . ?
O22 W6 O3 84.0(3) . . ?
O23 W7 O22 103.1(4) . . ?
O23 W7 O32 101.8(4) . . ?
O22 W7 O32 89.3(3) . . ?
O23 W7 O24 101.3(4) . . ?
O22 W7 O24 155.5(3) . . ?
O32 W7 O24 87.8(3) . . ?
O23 W7 O14 103.5(4) . . ?
O22 W7 O14 85.1(3) . . ?
O32 W7 O14 154.6(3) . . ?
O24 W7 O14 87.1(3) . . ?
O23 W7 O4 170.7(3) . . ?
O22 W7 O4 83.7(3) . . ?
O32 W7 O4 71.6(3) . . ?
O24 W7 O4 72.3(3) . . ?
O14 W7 O4 83.2(3) . . ?
O25 W8 O24 102.9(4) . . ?
O25 W8 O15 103.0(4) . . ?
O24 W8 O15 88.7(3) . . ?
O25 W8 O26 102.1(3) . . ?
O24 W8 O26 155.0(3) . . ?
O15 W8 O26 84.6(3) . . ?
O25 W8 O33 103.0(4) . . ?
O24 W8 O33 87.8(3) . . ?
O15 W8 O33 153.9(3) . . ?
O26 W8 O33 87.8(3) . . ?
O25 W8 O4 172.7(3) . . ?
O24 W8 O4 72.3(3) . . ?
O15 W8 O4 82.6(3) . . ?
O26 W8 O4 83.0(3) . . ?
O33 W8 O4 71.7(3) . . ?
O27 W9 O26 102.1(3) . . ?
O27 W9 O34 100.5(4) . . ?
O26 W9 O34 90.7(3) . . ?
O27 W9 O16 104.2(4) . . ?
O26 W9 O16 85.5(3) . . ?
O34 W9 O16 155.3(3) . . ?
O27 W9 O28 101.7(3) . . ?
O26 W9 O28 156.2(3) . . ?
O34 W9 O28 86.5(3) . . ?
O16 W9 O28 87.3(3) . . ?
O27 W9 O2 170.0(3) . . ?
O26 W9 O2 85.1(3) . . ?
O34 W9 O2 72.2(3) . . ?
O16 W9 O2 83.2(3) . . ?
O28 W9 O2 71.5(3) . . ?
O38 W10 O35 103.6(4) . . ?
O38 W10 O29 100.7(4) . . ?
O35 W10 O29 90.9(3) . . ?
O38 W10 O37 104.5(4) . . ?
O35 W10 O37 85.1(3) . . ?
O29 W10 O37 154.7(3) . . ?
O38 W10 O34 101.7(4) . . ?
O35 W10 O34 154.5(3) . . ?
O29 W10 O34 87.0(3) . . ?
O37 W10 O34 86.1(3) . . ?
O38 W10 O2 170.2(3) . . ?
O35 W10 O2 83.8(3) . . ?
O29 W10 O2 72.5(3) . . ?
O37 W10 O2 82.2(3) . . ?
O34 W10 O2 71.3(3) . . ?
O39 W11 O36 104.3(4) . . ?
O39 W11 O35 104.1(4) . . ?
O36 W11 O35 85.9(3) . . ?
O39 W11 O31 101.7(4) . . ?
O36 W11 O31 89.3(3) . . ?
O35 W11 O31 154.1(3) . . ?
O39 W11 O30 101.0(4) . . ?
O36 W11 O30 154.7(3) . . ?
O35 W11 O30 86.9(3) . . ?
O31 W11 O30 86.8(3) . . ?
O39 W11 O3 169.8(3) . . ?
O36 W11 O3 83.7(3) . . ?
O35 W11 O3 82.4(3) . . ?
O31 W11 O3 71.8(3) . . ?
O30 W11 O3 71.3(3) . . ?
O40 W12 O37 103.3(4) . . ?
O40 W12 O33 100.1(4) . . ?
O37 W12 O33 90.7(3) . . ?
O40 W12 O32 101.6(4) . . ?
O37 W12 O32 155.1(3) . . ?
O33 W12 O32 86.5(3) . . ?
O40 W12 O36 103.8(4) . . ?
O37 W12 O36 85.9(3) . . ?
O33 W12 O36 156.0(3) . . ?
O32 W12 O36 86.7(3) . . ?
O40 W12 O4 170.4(4) . . ?
O37 W12 O4 83.5(3) . . ?
O33 W12 O4 72.7(3) . . ?
O32 W12 O4 72.1(3) . . ?
O36 W12 O4 83.4(3) . . ?
O4 P1 O1 110.0(4) . . ?
O4 P1 O2 109.7(4) . . ?
O1 P1 O2 109.0(4) . . ?
O4 P1 O3 109.4(4) . . ?
O1 P1 O3 109.0(4) . . ?
O2 P1 O3 109.7(4) . . ?
N1 Ag1 N9 130.9(3) . . ?
N1 Ag1 N14 122.7(3) . 2_656 ?
N9 Ag1 N14 103.8(3) . 2_656 ?
N1 Ag1 O9 102.8(3) . . ?
N9 Ag1 O9 79.8(3) . . ?
N14 Ag1 O9 102.4(3) 2_656 . ?
N6 Ag2 N10 159.7(4) . 4_676 ?
N6 Ag2 N15 103.6(3) . 3_767 ?
N10 Ag2 N15 93.2(4) 4_676 3_767 ?
O2W' Ag3 O1W' 92.5(14) . . ?
O2W' Ag3 N2 133.3(9) . 3_777 ?
O1W' Ag3 N2 102.7(11) . 3_777 ?
O2W' Ag3 O1W 109.5(9) . . ?
O1W' Ag3 O1W 18.7(11) . . ?
N2 Ag3 O1W 85.3(5) 3_777 . ?
O2W' Ag3 O2W 22.9(9) . . ?
O1W' Ag3 O2W 69.6(15) . . ?
N2 Ag3 O2W 138.3(11) 3_777 . ?
O1W Ag3 O2W 87.0(9) . . ?
O2W' Ag3 N7 83.3(7) . . ?
O1W' Ag3 N7 129.2(12) . . ?
N2 Ag3 N7 116.7(4) 3_777 . ?
O1W Ag3 N7 136.3(5) . . ?
O2W Ag3 N7 96.7(9) . . ?
O5W' Ag3' O2W' 76(3) . . ?
O5W' Ag3' O5W 30(4) . . ?
O2W' Ag3' O5W 105.2(14) . . ?
C6 S1 C2 94.5(5) . . ?
C8 S2 C3 99.3(5) . . ?
C10 S3 C4 99.3(5) . . ?
C12 S4 C5 99.8(5) . . ?
C6 N1 N2 103.3(10) . . ?
C6 N1 Ag1 118.6(8) . . ?
N2 N1 Ag1 137.5(9) . . ?
N3 N2 N1 110.6(12) . . ?
N3 N2 Ag3 120.3(10) . 3_777 ?
N1 N2 Ag3 128.2(9) . 3_777 ?
N4 N3 N2 107.4(11) . . ?
N3 N4 C6 108.5(13) . . ?
N3 N4 C7 122.0(12) . . ?
C6 N4 C7 129.5(14) . . ?
C8 N5 N6 103.6(9) . . ?
N7 N6 N5 112.5(9) . . ?
N7 N6 Ag2 126.4(7) . . ?
N5 N6 Ag2 121.0(7) . . ?
N6 N7 N8 105.6(9) . . ?
N6 N7 Ag3 123.8(7) . . ?
N8 N7 Ag3 123.0(8) . . ?
C8 N8 N7 108.0(10) . . ?
C8 N8 C9 130.0(10) . . ?
N7 N8 C9 121.9(10) . . ?
C10 N9 N10 105.9(9) . . ?
C10 N9 Ag1 133.5(8) . . ?
N10 N9 Ag1 116.8(7) . . ?
N11 N10 N9 111.3(9) . . ?
N11 N10 Ag2 121.5(7) . 4_475 ?
N9 N10 Ag2 119.1(7) . 4_475 ?
N10 N11 N12 105.7(8) . . ?
C10 N12 N11 109.4(9) . . ?
C10 N12 C11 130.8(10) . . ?
N11 N12 C11 119.8(10) . . ?
C12 N13 N14 104.2(9) . . ?
N15 N14 N13 111.1(9) . . ?
N15 N14 Ag1 124.9(8) . 2_646 ?
N13 N14 Ag1 122.7(8) . 2_646 ?
N14 N15 N16 106.8(9) . . ?
N14 N15 Ag2 119.6(7) . 3_767 ?
N16 N15 Ag2 133.3(8) . 3_767 ?
C12 N16 N15 108.3(9) . . ?
C12 N16 C13 130.6(10) . . ?
N15 N16 C13 121.2(10) . . ?
C2 C1 C3 110.3(9) . . ?
C2 C1 C4 113.4(9) . . ?
C3 C1 C4 111.2(9) . . ?
C2 C1 C5 111.4(9) . . ?
C3 C1 C5 105.4(9) . . ?
C4 C1 C5 104.6(9) . . ?
C1 C2 S1 112.0(8) . . ?
C1 C2 H2A 109.2 . . ?
S1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
S1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C1 C3 S2 111.9(7) . . ?
C1 C3 H3A 109.2 . . ?
S2 C3 H3A 109.2 . . ?
C1 C3 H3B 109.2 . . ?
S2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C1 C4 S3 113.7(8) . . ?
C1 C4 H4A 108.8 . . ?
S3 C4 H4A 108.8 . . ?
C1 C4 H4B 108.8 . . ?
S3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C1 C5 S4 111.1(8) . . ?
C1 C5 H5A 109.4 . . ?
S4 C5 H5A 109.4 . . ?
C1 C5 H5B 109.4 . . ?
S4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N1 C6 N4 110.1(12) . . ?
N1 C6 S1 124.1(9) . . ?
N4 C6 S1 125.8(11) . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 N8 110.1(9) . . ?
N5 C8 S2 129.3(9) . . ?
N8 C8 S2 120.6(9) . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N12 C10 N9 107.7(10) . . ?
N12 C10 S3 124.7(8) . . ?
N9 C10 S3 127.6(9) . . ?
N12 C11 H11A 109.5 . . ?
N12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N16 C12 N13 109.6(10) . . ?
N16 C12 S4 122.2(9) . . ?
N13 C12 S4 128.1(9) . . ?
N16 C13 H13A 109.5 . . ?
N16 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N16 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 O1 W1 125.9(4) . . ?
P1 O1 W2 125.8(4) . . ?
W1 O1 W2 89.8(2) . . ?
P1 O1 W3 125.5(4) . . ?
W1 O1 W3 89.1(2) . . ?
W2 O1 W3 89.0(2) . . ?
P1 O2 W9 125.8(4) . . ?
P1 O2 W4 126.7(4) . . ?
W9 O2 W4 89.3(2) . . ?
P1 O2 W10 125.4(4) . . ?
W9 O2 W10 89.1(2) . . ?
W4 O2 W10 88.5(2) . . ?
P1 O3 W5 125.9(4) . . ?
P1 O3 W6 125.9(4) . . ?
W5 O3 W6 89.7(2) . . ?
P1 O3 W11 125.5(4) . . ?
W5 O3 W11 89.1(2) . . ?
W6 O3 W11 88.9(2) . . ?
P1 O4 W12 126.3(4) . . ?
P1 O4 W7 126.1(4) . . ?
W12 O4 W7 89.3(2) . . ?
P1 O4 W8 126.1(4) . . ?
W12 O4 W8 88.7(2) . . ?
W7 O4 W8 88.1(2) . . ?
W1 O8 W2 126.8(4) . . ?
W2 O9 W3 126.2(4) . . ?
W2 O9 Ag1 115.4(3) . . ?
W3 O9 Ag1 117.1(3) . . ?
W3 O10 W1 126.3(4) . . ?
W1 O11 W4 152.3(4) . . ?
W1 O12 W5 152.1(4) . . ?
W2 O13 W6 151.3(4) . . ?
W2 O14 W7 151.8(5) . . ?
W8 O15 W3 153.0(5) . . ?
W3 O16 W9 151.1(4) . . ?
W5 O18 W4 151.7(5) . . ?
W5 O20 W6 126.7(4) . . ?
W7 O22 W6 151.3(4) . . ?
W8 O24 W7 127.1(4) . . ?
W9 O26 W8 152.0(4) . . ?
W4 O28 W9 127.1(4) . . ?
W10 O29 W4 126.2(4) . . ?
W5 O30 W11 126.8(4) . . ?
W6 O31 W11 126.3(4) . . ?
W12 O32 W7 126.9(4) . . ?
W12 O33 W8 126.9(4) . . ?
W9 O34 W10 127.3(3) . . ?
W10 O35 W11 152.6(5) . . ?
W11 O36 W12 151.0(4) . . ?
W12 O37 W10 152.5(4) . . ?
Ag3' O2W' Ag3 44.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.015
_refine_diff_density_min         -2.473
_refine_diff_density_rms         0.246


#================================================================== end of cif
_database_code_depnum_ccdc_archive 'CCDC 920361'
