# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  from this site to visualise CIF-encoded structures and 
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data_Compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H43 Cu2 N16 O42 P W12,8(O)'
_chemical_formula_sum            'C30 H43 Cu2 N16 O50 P W12'
_chemical_formula_weight         3791.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.191(5)
_cell_length_b                   13.180(5)
_cell_length_c                   13.506(5)
_cell_angle_alpha                92.714(5)
_cell_angle_beta                 109.859(5)
_cell_angle_gamma                110.756(5)
_cell_volume                     1873.6(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1675.0
_exptl_absorpt_coefficient_mu    19.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_T_max  0.102
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9411
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6592
_reflns_number_gt                4941
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
During the refinement, the command 'omit-3 50' was used to omit the weak reflection above 50 degree.During the refinement, the commands 'isor'  were used to restrain the non-H atoms (P1 O1 O24 O25 O26 O5 O22 N2 N5 C6 C8 C9 C38 and O17) with ADP or NPD problems. The H atoms on water molecules cannot be found from the residual peaks and directly included into the final molecular formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+122.2912P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6546
_refine_ls_number_parameters     520
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2044
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W5 W 0.84157(9) 0.07137(8) 0.26063(7) 0.0214(3) Uani 1 1 d U . .
W2 W 0.75972(10) -0.00073(10) 0.59101(8) 0.0322(3) Uani 1 1 d U . .
P1 P 1.0000 0.0000 0.5000 0.0068(12) Uani 1 2 d SU . .
W3 W 0.92789(11) 0.23732(9) 0.51052(9) 0.0319(3) Uani 1 1 d U . .
W4 W 1.16438(11) 0.23614(9) 0.41413(9) 0.0344(3) Uani 1 1 d U . .
W1 W 0.67835(10) -0.16819(10) 0.34364(10) 0.0388(3) Uani 1 1 d U . .
W6 W 0.91664(12) -0.16387(10) 0.25080(9) 0.0377(3) Uani 1 1 d U . .
Cu1 Cu 0.6506(2) 0.0515(2) -0.0441(2) 0.0204(6) Uani 1 1 d U . .
N1 N 0.7676(18) 0.1826(17) -0.0769(16) 0.026(4) Uani 1 1 d U . .
O9 O 1.242(2) 0.3452(18) 0.3751(19) 0.060(6) Uani 1 1 d U . .
O18 O 0.5275(17) -0.2467(16) 0.2724(16) 0.041(4) Uani 1 1 d U . .
O21 O 0.7918(18) 0.1305(19) 0.5351(17) 0.051(4) Uani 1 1 d U . .
O22 O 0.9106(19) 0.0713(17) 0.7088(17) 0.047(3) Uani 1 1 d U . .
O2 O 0.881(2) -0.2381(16) 0.1340(14) 0.041(4) Uani 1 1 d U . .
C32 C 1.190(2) 0.697(2) 0.203(2) 0.041(7) Uani 1 1 d U . .
H32 H 1.2200 0.6810 0.2703 0.050 Uiso 1 1 calc R . .
N6 N 0.7417(16) -0.0471(17) -0.0685(15) 0.023(3) Uani 1 1 d U . .
O12 O 0.956(4) 0.075(3) 0.556(3) 0.036(3) Uani 0.50 1 d PU . .
O10 O 1.0096(15) 0.1654(16) 0.2946(14) 0.033(3) Uani 1 1 d U . .
C10 C 0.691(2) -0.148(2) -0.0561(17) 0.021(4) Uani 1 1 d U . .
C38 C 0.836(2) -0.026(2) -0.1048(19) 0.029(4) Uani 1 1 d U . .
H38 H 0.8738 0.0452 -0.1153 0.034 Uiso 1 1 calc R . .
C41 C 1.027(3) 0.494(3) 0.239(2) 0.047(7) Uani 1 1 d U . .
H41 H 1.1138 0.5107 0.2696 0.057 Uiso 1 1 calc R . .
O13 O 0.667(2) -0.077(2) 0.4502(16) 0.054(4) Uani 1 1 d U . .
O5 O 0.6469(17) -0.0014(15) 0.6358(15) 0.036(3) Uani 1 1 d U . .
O3 O 0.9686(19) -0.2500(17) 0.3481(16) 0.050(4) Uani 1 1 d U . .
N3 N 0.4342(19) -0.2313(16) 0.0338(16) 0.026(4) Uani 1 1 d U . .
O8 O 0.7678(15) 0.1060(16) 0.1430(13) 0.031(3) Uani 1 1 d U . .
O4 O 0.784(2) -0.1279(18) 0.6287(15) 0.050(4) Uani 1 1 d U . .
O1 O 0.8821(18) -0.0409(16) 0.2099(16) 0.041(3) Uani 1 1 d U . .
O11 O 0.8356(15) 0.1670(16) 0.3624(14) 0.035(3) Uani 1 1 d U . .
O19 O 1.0739(17) 0.2882(15) 0.4795(15) 0.038(3) Uani 1 1 d U . .
O20 O 0.895(2) 0.3489(17) 0.5151(19) 0.055(5) Uani 1 1 d U . .
C1 C 0.885(2) 0.2457(19) -0.0060(19) 0.025(5) Uani 1 1 d U . .
H1 H 0.9106 0.2279 0.0616 0.030 Uiso 1 1 calc R . .
C8 C 1.068(2) 0.637(2) 0.1282(19) 0.025(5) Uani 1 1 d U . .
C2 C 0.969(3) 0.334(2) -0.027(2) 0.037(6) Uani 1 1 d U . .
H2 H 1.0487 0.3751 0.0255 0.044 Uiso 1 1 calc R . .
O17 O 1.2779(19) 0.2524(17) 0.5546(16) 0.047(4) Uani 1 1 d U . .
O16 O 0.763(2) -0.2155(16) 0.2706(19) 0.053(5) Uani 1 1 d U . .
C3 C 0.734(2) 0.214(2) -0.168(2) 0.031(6) Uani 1 1 d U . .
H3 H 0.6512 0.1740 -0.2158 0.037 Uiso 1 1 calc R . .
C6 C 0.777(3) 0.445(2) 0.158(3) 0.046(6) Uani 1 1 d U . .
H6 H 0.6917 0.4321 0.1335 0.055 Uiso 1 1 calc R . .
C4 C 0.981(3) 0.549(2) 0.163(2) 0.035(5) Uani 1 1 d U . .
C7 C 0.944(3) 0.414(3) 0.271(3) 0.057(8) Uani 1 1 d U . .
H7 H 0.9751 0.3756 0.3209 0.068 Uiso 1 1 calc R . .
C5 C 0.851(3) 0.518(2) 0.115(3) 0.043(7) Uani 1 1 d U . .
H5 H 0.8160 0.5451 0.0552 0.052 Uiso 1 1 calc R . .
N5 N 0.5478(17) -0.0883(15) -0.0103(14) 0.018(3) Uani 1 1 d U . .
N2 N 0.4543(16) -0.1293(14) 0.0239(13) 0.014(3) Uani 1 1 d U . .
O23 O 0.7051(17) -0.0407(16) 0.2790(17) 0.044(3) Uani 1 1 d U . .
N4 N 0.5154(19) -0.2628(16) 0.0056(16) 0.026(4) Uani 1 1 d U . .
C9 C 0.586(2) -0.1707(19) -0.0182(18) 0.021(4) Uani 1 1 d U . .
C11 C 0.878(3) -0.106(3) -0.128(2) 0.041(6) Uani 1 1 d U . .
H11 H 0.9454 -0.0870 -0.1508 0.049 Uiso 1 1 calc R . .
N8 N 0.820(3) 0.391(2) 0.232(2) 0.051(6) Uani 1 1 d U . .
N9 N 0.822(2) -0.208(2) -0.1160(18) 0.042(5) Uani 1 1 d U . .
C17 C 0.729(3) -0.233(2) -0.080(2) 0.035(5) Uani 1 1 d U . .
H17 H 0.6895 -0.3041 -0.0701 0.042 Uiso 1 1 calc R . .
O24 O 1.127(3) 0.076(3) 0.495(3) 0.024(3) Uani 0.50 1 d PU . .
O25 O 0.986(3) 0.091(3) 0.444(3) 0.024(2) Uani 0.50 1 d PU . .
O2W O 0.619(3) 0.2641(19) 0.265(2) 0.082(9) Uani 1 1 d . . .
O26 O 0.905(3) -0.042(3) 0.387(3) 0.029(2) Uani 0.50 1 d PU . .
O27 O 0.5027(15) 0.9723(15) 0.7640(14) 0.033(4) Uani 1 1 d . . .
O1W O 0.410(4) 0.781(4) 0.474(4) 0.17(2) Uani 1 1 d . . .
O3W O 0.453(5) 0.576(4) 0.432(5) 0.24(3) Uani 1 1 d . . .
O4W O 0.498(6) 0.536(3) 0.104(4) 0.21(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W5 0.0214(5) 0.0313(6) 0.0155(5) 0.0119(4) 0.0088(4) 0.0124(4)
W2 0.0246(6) 0.0603(8) 0.0249(6) 0.0148(5) 0.0190(5) 0.0216(5)
P1 0.0067(15) 0.0074(15) 0.0065(15) 0.0006(9) 0.0034(10) 0.0022(10)
W3 0.0386(6) 0.0318(6) 0.0314(6) 0.0112(5) 0.0145(5) 0.0188(5)
W4 0.0340(6) 0.0357(6) 0.0332(6) 0.0163(5) 0.0164(5) 0.0089(5)
W1 0.0233(6) 0.0415(7) 0.0397(7) 0.0038(5) 0.0058(5) 0.0059(5)
W6 0.0467(7) 0.0401(7) 0.0231(6) -0.0005(5) 0.0176(5) 0.0102(6)
Cu1 0.0161(13) 0.0288(16) 0.0217(14) 0.0109(12) 0.0141(12) 0.0076(12)
N1 0.020(8) 0.037(8) 0.029(9) 0.016(8) 0.018(7) 0.008(6)
O9 0.057(12) 0.046(11) 0.062(13) 0.019(10) 0.034(9) -0.010(8)
O18 0.027(6) 0.037(9) 0.049(10) 0.017(7) 0.007(7) 0.010(6)
O21 0.027(8) 0.078(9) 0.054(10) 0.035(9) 0.019(8) 0.021(7)
O22 0.047(4) 0.048(4) 0.047(4) 0.0096(12) 0.0179(16) 0.0181(17)
O2 0.066(13) 0.042(10) 0.024(7) 0.009(7) 0.019(9) 0.028(10)
C32 0.022(10) 0.051(17) 0.047(16) 0.030(14) 0.008(9) 0.012(9)
N6 0.008(8) 0.039(8) 0.018(9) 0.004(8) 0.003(7) 0.008(7)
O12 0.054(9) 0.045(8) 0.033(6) 0.011(6) 0.029(8) 0.034(8)
O10 0.021(5) 0.053(7) 0.026(6) 0.003(5) 0.012(4) 0.012(5)
C10 0.015(10) 0.038(9) 0.010(10) -0.001(10) 0.002(8) 0.014(9)
C38 0.027(8) 0.039(8) 0.026(9) 0.007(7) 0.018(7) 0.012(6)
C41 0.036(12) 0.06(2) 0.045(18) 0.026(14) 0.016(13) 0.012(13)
O13 0.060(8) 0.082(12) 0.030(6) 0.008(6) 0.009(6) 0.048(8)
O5 0.036(3) 0.037(3) 0.036(3) 0.0071(12) 0.0147(16) 0.0140(16)
O3 0.044(11) 0.049(11) 0.041(10) 0.019(8) 0.009(9) 0.007(9)
N3 0.026(10) 0.025(9) 0.031(11) 0.013(9) 0.018(9) 0.006(8)
O8 0.016(7) 0.057(10) 0.019(5) 0.014(5) 0.007(5) 0.011(6)
O4 0.067(13) 0.055(7) 0.026(9) 0.001(7) 0.006(9) 0.036(8)
O1 0.041(3) 0.041(3) 0.041(3) 0.0074(11) 0.0164(14) 0.0157(15)
O11 0.015(7) 0.060(8) 0.031(6) 0.000(5) 0.006(5) 0.019(6)
O19 0.026(7) 0.030(6) 0.044(10) -0.010(7) 0.008(6) 0.002(6)
O20 0.049(12) 0.041(8) 0.074(15) -0.005(9) 0.014(11) 0.027(9)
C1 0.028(10) 0.026(12) 0.020(10) 0.012(9) 0.012(7) 0.007(7)
C8 0.025(7) 0.029(9) 0.025(8) 0.005(6) 0.013(6) 0.011(6)
C2 0.025(12) 0.039(15) 0.050(17) 0.013(13) 0.026(12) 0.005(9)
O17 0.047(6) 0.042(7) 0.040(7) -0.003(6) -0.005(5) 0.025(5)
O16 0.054(8) 0.029(7) 0.083(15) 0.006(6) 0.046(9) 0.008(6)
C3 0.013(11) 0.040(15) 0.037(11) 0.021(11) 0.007(9) 0.008(11)
C6 0.046(8) 0.040(10) 0.056(10) 0.003(7) 0.030(7) 0.013(7)
C4 0.035(9) 0.034(14) 0.037(15) 0.009(10) 0.018(11) 0.010(9)
C7 0.063(13) 0.06(2) 0.06(2) 0.033(17) 0.042(16) 0.022(16)
C5 0.032(9) 0.019(14) 0.07(2) 0.013(12) 0.012(12) 0.004(11)
N5 0.020(6) 0.025(6) 0.016(7) 0.012(5) 0.011(5) 0.012(5)
N2 0.011(6) 0.018(6) 0.010(7) 0.006(6) 0.004(5) 0.003(5)
O23 0.028(5) 0.044(7) 0.066(11) 0.023(7) 0.025(6) 0.014(5)
N4 0.031(11) 0.021(8) 0.028(11) 0.007(9) 0.013(9) 0.010(8)
C9 0.025(8) 0.023(6) 0.017(8) 0.000(6) 0.010(6) 0.009(6)
C11 0.047(16) 0.071(15) 0.032(15) 0.020(15) 0.023(13) 0.044(14)
N8 0.055(11) 0.036(14) 0.062(17) 0.012(11) 0.035(13) 0.006(12)
N9 0.057(15) 0.058(11) 0.032(12) 0.001(12) 0.023(11) 0.041(13)
C17 0.049(15) 0.048(12) 0.022(13) 0.007(12) 0.015(12) 0.034(12)
O24 0.024(3) 0.025(3) 0.024(3) 0.0046(12) 0.0096(13) 0.0093(14)
O25 0.024(2) 0.024(2) 0.024(2) 0.0056(11) 0.0088(12) 0.0095(12)
O2W 0.080(18) 0.041(14) 0.11(2) 0.055(15) 0.037(17) 0.008(13)
O26 0.029(2) 0.029(2) 0.029(2) 0.0059(11) 0.0108(12) 0.0112(13)
O27 0.021(9) 0.052(12) 0.031(10) 0.019(9) 0.017(8) 0.013(9)
O1W 0.08(3) 0.21(5) 0.14(4) 0.03(4) 0.02(3) -0.02(3)
O3W 0.15(5) 0.16(4) 0.23(6) 0.00(4) 0.05(4) -0.10(4)
O4W 0.35(8) 0.05(2) 0.18(5) 0.01(3) 0.06(5) 0.07(3)

_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
W5 O8 1.712(16) . ?
W5 O10 1.857(17) . ?
W5 O11 1.858(17) . ?
W5 O23 1.893(18) . ?
W5 O1 1.885(19) . ?
W5 O26 2.42(3) . ?
W5 O25 2.44(3) . ?
W2 O5 1.677(18) . ?
W2 O22 1.86(2) . ?
W2 O13 1.86(2) . ?
W2 O4 1.87(2) . ?
W2 O21 1.89(2) . ?
W2 O12 2.46(4) . ?
W2 O24 2.48(3) 2_756 ?
P1 O25 1.48(3) . ?
P1 O25 1.48(3) 2_756 ?
P1 O26 1.50(3) . ?
P1 O26 1.50(3) 2_756 ?
P1 O24 1.55(3) . ?
P1 O24 1.55(3) 2_756 ?
P1 O12 1.56(3) 2_756 ?
P1 O12 1.56(3) . ?
W3 O20 1.657(19) . ?
W3 O3 1.86(2) 2_756 ?
W3 O19 1.865(18) . ?
W3 O21 1.900(19) . ?
W3 O11 1.919(18) . ?
W3 O12 2.36(3) . ?
W3 O25 2.49(3) . ?
W4 O9 1.636(19) . ?
W4 O17 1.878(19) . ?
W4 O4 1.888(19) 2_756 ?
W4 O19 1.900(18) . ?
W4 O10 1.892(17) . ?
W4 O24 2.40(3) . ?
W4 O25 2.51(3) . ?
W1 O18 1.653(18) . ?
W1 O17 1.863(19) 2_756 ?
W1 O16 1.880(19) . ?
W1 O13 1.90(2) . ?
W1 O23 1.907(19) . ?
W1 O24 2.46(3) 2_756 ?
W1 O26 2.51(3) . ?
W6 O2 1.648(18) . ?
W6 O16 1.864(19) . ?
W6 O3 1.871(19) . ?
W6 O1 1.876(19) . ?
W6 O22 1.89(2) 2_756 ?
W6 O26 2.46(3) . ?
W6 O12 2.50(4) 2_756 ?
Cu1 N2 1.975(17) 2_655 ?
Cu1 N1 1.992(19) . ?
Cu1 N5 2.003(18) . ?
Cu1 N6 2.064(19) . ?
Cu1 O8 2.365(17) . ?
N1 C3 1.29(3) . ?
N1 C1 1.34(3) . ?
O22 W6 1.89(2) 2_756 ?
C32 C8 1.39(4) . ?
C32 C3 1.42(3) 2_765 ?
N6 C10 1.30(3) . ?
N6 C38 1.34(3) . ?
O12 O25 1.67(4) . ?
O12 W6 2.50(4) 2_756 ?
C10 C17 1.41(3) . ?
C10 C9 1.47(3) . ?
C38 C11 1.39(4) . ?
C41 C4 1.36(4) . ?
C41 C7 1.38(4) . ?
O3 W3 1.86(2) 2_756 ?
N3 N2 1.30(3) . ?
N3 N4 1.35(3) . ?
O4 W4 1.888(19) 2_756 ?
C1 C2 1.37(3) . ?
C8 C2 1.40(4) 2_765 ?
C8 C4 1.49(3) . ?
C2 C8 1.40(4) 2_765 ?
O17 W1 1.863(19) 2_756 ?
C3 C32 1.42(3) 2_765 ?
C6 N8 1.33(4) . ?
C6 C5 1.37(4) . ?
C4 C5 1.38(4) . ?
C7 N8 1.32(4) . ?
N5 N2 1.32(2) . ?
N5 C9 1.34(3) . ?
N2 Cu1 1.975(17) 2_655 ?
N4 C9 1.34(3) . ?
C11 N9 1.33(4) . ?
N9 C17 1.33(3) . ?
O24 O25 1.72(4) . ?
O24 W1 2.46(3) 2_756 ?
O24 W2 2.48(3) 2_756 ?
O25 O26 1.67(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 W5 O10 101.1(8) . . ?
O8 W5 O11 102.4(8) . . ?
O10 W5 O11 88.2(7) . . ?
O8 W5 O23 102.7(8) . . ?
O10 W5 O23 156.2(8) . . ?
O11 W5 O23 87.3(9) . . ?
O8 W5 O1 101.1(9) . . ?
O10 W5 O1 86.8(8) . . ?
O11 W5 O1 156.5(8) . . ?
O23 W5 O1 88.1(8) . . ?
O8 W5 O26 159.7(11) . . ?
O10 W5 O26 91.5(10) . . ?
O11 W5 O26 93.8(10) . . ?
O23 W5 O26 65.5(10) . . ?
O1 W5 O26 63.4(10) . . ?
O8 W5 O25 160.1(10) . . ?
O10 W5 O25 64.6(9) . . ?
O11 W5 O25 65.0(9) . . ?
O23 W5 O25 92.4(10) . . ?
O1 W5 O25 92.2(9) . . ?
O26 W5 O25 40.1(11) . . ?
O5 W2 O22 104.3(9) . . ?
O5 W2 O13 103.2(9) . . ?
O22 W2 O13 152.5(9) . . ?
O5 W2 O4 102.5(9) . . ?
O22 W2 O4 83.7(9) . . ?
O13 W2 O4 88.9(9) . . ?
O5 W2 O21 101.8(9) . . ?
O22 W2 O21 88.9(9) . . ?
O13 W2 O21 87.1(10) . . ?
O4 W2 O21 155.6(9) . . ?
O5 W2 O12 158.0(11) . . ?
O22 W2 O12 62.9(11) . . ?
O13 W2 O12 91.4(11) . . ?
O4 W2 O12 94.0(11) . . ?
O21 W2 O12 62.1(10) . . ?
O5 W2 O24 158.0(10) . 2_756 ?
O22 W2 O24 89.5(10) . 2_756 ?
O13 W2 O24 63.8(10) . 2_756 ?
O4 W2 O24 61.5(10) . 2_756 ?
O21 W2 O24 95.3(10) . 2_756 ?
O12 W2 O24 43.9(11) . 2_756 ?
O25 P1 O25 180.000(7) . 2_756 ?
O25 P1 O26 68.0(18) . . ?
O25 P1 O26 112.0(18) 2_756 . ?
O25 P1 O26 112.0(18) . 2_756 ?
O25 P1 O26 68.0(18) 2_756 2_756 ?
O26 P1 O26 180.000(8) . 2_756 ?
O25 P1 O24 69.3(17) . . ?
O25 P1 O24 110.7(16) 2_756 . ?
O26 P1 O24 107.0(17) . . ?
O26 P1 O24 73.0(17) 2_756 . ?
O25 P1 O24 110.7(16) . 2_756 ?
O25 P1 O24 69.3(17) 2_756 2_756 ?
O26 P1 O24 73.0(17) . 2_756 ?
O26 P1 O24 107.0(17) 2_756 2_756 ?
O24 P1 O24 180.000(4) . 2_756 ?
O25 P1 O12 113.4(17) . 2_756 ?
O25 P1 O12 66.6(17) 2_756 2_756 ?
O26 P1 O12 73.6(19) . 2_756 ?
O26 P1 O12 106.4(19) 2_756 2_756 ?
O24 P1 O12 73.0(19) . 2_756 ?
O24 P1 O12 107.0(19) 2_756 2_756 ?
O25 P1 O12 66.6(17) . . ?
O25 P1 O12 113.4(17) 2_756 . ?
O26 P1 O12 106.4(19) . . ?
O26 P1 O12 73.6(19) 2_756 . ?
O24 P1 O12 107.0(19) . . ?
O24 P1 O12 73.0(19) 2_756 . ?
O12 P1 O12 180(2) 2_756 . ?
O20 W3 O3 102.7(11) . 2_756 ?
O20 W3 O19 102.1(10) . . ?
O3 W3 O19 88.0(9) 2_756 . ?
O20 W3 O21 102.2(10) . . ?
O3 W3 O21 88.5(9) 2_756 . ?
O19 W3 O21 155.7(9) . . ?
O20 W3 O11 102.5(10) . . ?
O3 W3 O11 154.8(9) 2_756 . ?
O19 W3 O11 87.4(8) . . ?
O21 W3 O11 85.6(9) . . ?
O20 W3 O12 160.3(12) . . ?
O3 W3 O12 64.5(11) 2_756 . ?
O19 W3 O12 92.7(10) . . ?
O21 W3 O12 64.2(11) . . ?
O11 W3 O12 91.0(11) . . ?
O20 W3 O25 159.4(11) . . ?
O3 W3 O25 92.6(10) 2_756 . ?
O19 W3 O25 64.4(9) . . ?
O21 W3 O25 91.8(10) . . ?
O11 W3 O25 63.2(9) . . ?
O12 W3 O25 40.2(10) . . ?
O9 W4 O17 102.2(11) . . ?
O9 W4 O4 103.1(11) . 2_756 ?
O17 W4 O4 88.1(8) . 2_756 ?
O9 W4 O19 103.1(11) . . ?
O17 W4 O19 85.7(8) . . ?
O4 W4 O19 153.8(9) 2_756 . ?
O9 W4 O10 103.6(10) . . ?
O17 W4 O10 154.2(9) . . ?
O4 W4 O10 87.3(8) 2_756 . ?
O19 W4 O10 87.4(7) . . ?
O9 W4 O24 159.0(12) . . ?
O17 W4 O24 63.4(10) . . ?
O4 W4 O24 63.2(10) 2_756 . ?
O19 W4 O24 91.4(9) . . ?
O10 W4 O24 92.0(10) . . ?
O9 W4 O25 160.0(11) . . ?
O17 W4 O25 92.0(10) . . ?
O4 W4 O25 91.3(10) 2_756 . ?
O19 W4 O25 63.6(9) . . ?
O10 W4 O25 62.7(9) . . ?
O24 W4 O25 41.0(10) . . ?
O18 W1 O17 101.9(9) . 2_756 ?
O18 W1 O16 102.9(10) . . ?
O17 W1 O16 88.4(10) 2_756 . ?
O18 W1 O13 102.2(10) . . ?
O17 W1 O13 88.6(9) 2_756 . ?
O16 W1 O13 154.7(10) . . ?
O18 W1 O23 102.6(9) . . ?
O17 W1 O23 155.4(9) 2_756 . ?
O16 W1 O23 88.8(9) . . ?
O13 W1 O23 83.6(9) . . ?
O18 W1 O24 157.4(10) . 2_756 ?
O17 W1 O24 62.1(10) 2_756 2_756 ?
O16 W1 O24 92.9(10) . 2_756 ?
O13 W1 O24 63.7(9) . 2_756 ?
O23 W1 O24 93.6(10) . 2_756 ?
O18 W1 O26 159.8(10) . . ?
O17 W1 O26 93.5(10) 2_756 . ?
O16 W1 O26 64.0(10) . . ?
O13 W1 O26 91.1(11) . . ?
O23 W1 O26 63.5(9) . . ?
O24 W1 O26 42.8(11) 2_756 . ?
O2 W6 O16 103.0(10) . . ?
O2 W6 O3 102.8(9) . . ?
O16 W6 O3 87.1(10) . . ?
O2 W6 O1 101.9(9) . . ?
O16 W6 O1 87.5(9) . . ?
O3 W6 O1 155.3(9) . . ?
O2 W6 O22 103.6(10) . 2_756 ?
O16 W6 O22 153.4(9) . 2_756 ?
O3 W6 O22 87.8(9) . 2_756 ?
O1 W6 O22 86.4(8) . 2_756 ?
O2 W6 O26 159.8(10) . . ?
O16 W6 O26 65.4(10) . . ?
O3 W6 O26 93.3(10) . . ?
O1 W6 O26 62.7(10) . . ?
O22 W6 O26 88.9(10) 2_756 . ?
O2 W6 O12 156.7(10) . 2_756 ?
O16 W6 O12 93.4(11) . 2_756 ?
O3 W6 O12 61.1(10) . 2_756 ?
O1 W6 O12 95.2(10) . 2_756 ?
O22 W6 O12 61.6(10) 2_756 2_756 ?
O26 W6 O12 43.4(11) . 2_756 ?
N2 Cu1 N1 93.4(8) 2_655 . ?
N2 Cu1 N5 93.2(7) 2_655 . ?
N1 Cu1 N5 173.2(8) . . ?
N2 Cu1 N6 173.1(7) 2_655 . ?
N1 Cu1 N6 93.0(8) . . ?
N5 Cu1 N6 80.4(7) . . ?
N2 Cu1 O8 87.1(6) 2_655 . ?
N1 Cu1 O8 93.4(7) . . ?
N5 Cu1 O8 85.7(7) . . ?
N6 Cu1 O8 95.0(7) . . ?
C3 N1 C1 115(2) . . ?
C3 N1 Cu1 121.8(17) . . ?
C1 N1 Cu1 122.7(15) . . ?
W2 O21 W3 138.2(11) . . ?
W2 O22 W6 143.1(12) . 2_756 ?
C8 C32 C3 115(2) . 2_765 ?
C10 N6 C38 116(2) . . ?
C10 N6 Cu1 113.7(14) . . ?
C38 N6 Cu1 129.9(17) . . ?
P1 O12 O25 54.4(15) . . ?
P1 O12 W3 128.6(19) . . ?
O25 O12 W3 74.2(17) . . ?
P1 O12 W2 122(2) . . ?
O25 O12 W2 134(2) . . ?
W3 O12 W2 94.5(12) . . ?
P1 O12 W6 118.8(19) . 2_756 ?
O25 O12 W6 133(2) . 2_756 ?
W3 O12 W6 92.6(12) . 2_756 ?
W2 O12 W6 91.4(11) . 2_756 ?
W5 O10 W4 140.8(10) . . ?
N6 C10 C17 123(2) . . ?
N6 C10 C9 115.3(19) . . ?
C17 C10 C9 121(2) . . ?
N6 C38 C11 123(2) . . ?
C4 C41 C7 119(3) . . ?
W2 O13 W1 140.2(11) . . ?
W3 O3 W6 141.2(13) 2_756 . ?
N2 N3 N4 110.1(17) . . ?
W5 O8 Cu1 148.0(11) . . ?
W2 O4 W4 141.1(12) . 2_756 ?
W6 O1 W5 140.3(11) . . ?
W5 O11 W3 139.3(9) . . ?
W3 O19 W4 140.9(10) . . ?
N1 C1 C2 124(2) . . ?
C32 C8 C2 118(2) . 2_765 ?
C32 C8 C4 118(2) . . ?
C2 C8 C4 124(2) 2_765 . ?
C1 C2 C8 119(3) . 2_765 ?
W1 O17 W4 140.7(12) 2_756 . ?
W6 O16 W1 139.9(12) . . ?
N1 C3 C32 127(2) . 2_765 ?
N8 C6 C5 124(3) . . ?
C5 C4 C41 119(3) . . ?
C5 C4 C8 120(2) . . ?
C41 C4 C8 121(2) . . ?
N8 C7 C41 123(3) . . ?
C4 C5 C6 117(3) . . ?
N2 N5 C9 104.3(17) . . ?
N2 N5 Cu1 141.7(14) . . ?
C9 N5 Cu1 113.9(14) . . ?
N3 N2 N5 110.4(16) . . ?
N3 N2 Cu1 124.6(13) . 2_655 ?
N5 N2 Cu1 124.8(13) . 2_655 ?
W5 O23 W1 138.0(10) . . ?
C9 N4 N3 102.9(18) . . ?
N4 C9 N5 112.3(19) . . ?
N4 C9 C10 131(2) . . ?
N5 C9 C10 116(2) . . ?
N9 C11 C38 119(2) . . ?
C7 N8 C6 118(3) . . ?
C17 N9 C11 120(2) . . ?
N9 C17 C10 119(3) . . ?
P1 O24 O25 53.5(14) . . ?
P1 O24 W4 126.5(17) . . ?
O25 O24 W4 73.0(15) . . ?
P1 O24 W1 122.4(17) . 2_756 ?
O25 O24 W1 133(2) . 2_756 ?
W4 O24 W1 93.0(11) . 2_756 ?
P1 O24 W2 121.2(17) . 2_756 ?
O25 O24 W2 133(2) . 2_756 ?
W4 O24 W2 93.2(11) . 2_756 ?
W1 O24 W2 91.5(10) 2_756 2_756 ?
P1 O25 O12 58.9(16) . . ?
P1 O25 O26 56.6(16) . . ?
O12 O25 O26 94(2) . . ?
P1 O25 O24 57.2(15) . . ?
O12 O25 O24 95(2) . . ?
O26 O25 O24 93(2) . . ?
P1 O25 W5 125.9(18) . . ?
O12 O25 W5 130(2) . . ?
O26 O25 W5 69.3(16) . . ?
O24 O25 W5 131.5(19) . . ?
P1 O25 W3 124.4(17) . . ?
O12 O25 W3 65.6(15) . . ?
O26 O25 W3 134(2) . . ?
O24 O25 W3 128(2) . . ?
W5 O25 W3 91.7(10) . . ?
P1 O25 W4 123.1(17) . . ?
O12 O25 W4 130(2) . . ?
O26 O25 W4 130(2) . . ?
O24 O25 W4 66.0(14) . . ?
W5 O25 W4 91.0(10) . . ?
W3 O25 W4 90.4(10) . . ?
P1 O26 O25 55.4(16) . . ?
P1 O26 W5 126.0(19) . . ?
O25 O26 W5 70.6(15) . . ?
P1 O26 W6 124.2(18) . . ?
O25 O26 W6 134(2) . . ?
W5 O26 W6 92.9(11) . . ?
P1 O26 W1 121.8(18) . . ?
O25 O26 W1 131(2) . . ?
W5 O26 W1 92.0(11) . . ?
W6 O26 W1 90.2(11) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.089
_refine_diff_density_min         -2.733
_refine_diff_density_rms         0.423
_database_code_depnum_ccdc_archive 'CCDC 948522'

#######################################################################
#
#                 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_compound1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 Cu5 Mo8 N36 O28'
_chemical_formula_sum            'C30 H22 Cu5 Mo8 N36 O28'
_chemical_formula_weight         2420.08

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   11.0152(5)
_cell_length_b                   11.7744(5)
_cell_length_c                   12.4173(6)
_cell_angle_alpha                70.921(1)
_cell_angle_beta                 86.690(1)
_cell_angle_gamma                89.694(1)
_cell_volume                     1519.33(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8611
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.38

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1155.0
_exptl_absorpt_coefficient_mu    3.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10394
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5503
_reflns_number_gt                4922
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+2.8386P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5248
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo5 Mo 1.20276(2) 0.24232(2) 0.33736(2) 0.01951(7) Uani 1 1 d . . .
Mo2 Mo 1.14771(2) -0.05934(2) 0.48083(2) 0.01767(7) Uani 1 1 d . . .
Mo3 Mo 1.02905(2) -0.12346(2) 0.73617(2) 0.01927(7) Uani 1 1 d . . .
Mo4 Mo 0.91894(2) -0.17615(2) 0.40139(2) 0.02078(7) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.02699(13) Uani 1 2 d S . .
Cu4 Cu 1.0000 0.0000 1.0000 0.02562(13) Uani 1 2 d S . .
Cu3 Cu 0.5000 1.0000 0.5000 0.02661(13) Uani 1 2 d S . .
Cu1 Cu 1.01723(3) 0.47526(3) 0.17074(3) 0.02283(9) Uani 1 1 d . . .
O13 O 1.11878(19) 0.37423(19) 0.29581(18) 0.0252(5) Uani 1 1 d . . .
O1 O 1.0988(2) -0.2591(2) 0.7681(2) 0.0305(5) Uani 1 1 d . . .
O3 O 0.9979(2) -0.3059(2) 0.4316(2) 0.0348(6) Uani 1 1 d . . .
O10 O 1.13677(19) 0.17406(19) 0.23349(17) 0.0239(5) Uani 1 1 d . . .
O5 O 1.06095(18) -0.06361(19) 0.35037(17) 0.0208(4) Uani 1 1 d . . .
O9 O 1.26179(19) 0.04684(19) 0.40805(18) 0.0243(5) Uani 1 1 d . . .
O6 O 1.15033(18) -0.02187(19) 0.62289(17) 0.0204(4) Uani 1 1 d . . .
O2 O 1.2178(2) -0.1929(2) 0.5177(2) 0.0293(5) Uani 1 1 d . . .
O11 O 1.3453(2) 0.2836(2) 0.2812(2) 0.0305(5) Uani 1 1 d . . .
O12 O 1.21889(19) 0.22555(19) 0.49249(18) 0.0237(5) Uani 1 1 d . . .
O7 O 1.0534(2) -0.0733(2) 0.84710(18) 0.0280(5) Uani 1 1 d . . .
O8 O 0.97059(18) -0.11974(18) 0.55980(17) 0.0200(4) Uani 1 1 d . . .
O4 O 0.8539(2) -0.1652(2) 0.27852(19) 0.0322(5) Uani 1 1 d . . .
N8 N 0.8734(2) 0.4856(2) 0.2778(2) 0.0226(6) Uani 1 1 d . . .
N7 N 0.8818(2) 0.5129(2) 0.0596(2) 0.0224(6) Uani 1 1 d . . .
N4 N 0.5151(2) 0.6749(2) 0.4546(2) 0.0264(6) Uani 1 1 d . . .
N13 N 1.1396(2) 0.4715(2) 0.0490(2) 0.0264(6) Uani 1 1 d . . .
N3 N 0.5738(2) 1.0611(2) 0.3361(2) 0.0230(6) Uani 1 1 d . . .
N2 N 0.9584(2) 0.1618(2) 0.9071(2) 0.0271(6) Uani 1 1 d . . .
N20 N 0.8281(2) -0.0341(2) 0.9571(2) 0.0262(6) Uani 1 1 d . . .
N6 N 0.5110(2) 0.8472(2) 0.4720(2) 0.0232(6) Uani 1 1 d . . .
N16 N 0.4834(2) 0.7326(2) 0.5262(2) 0.0258(6) Uani 1 1 d . . .
N9 N 1.0036(3) 0.2713(3) 0.8843(3) 0.0327(7) Uani 1 1 d . . .
C2 C 0.7647(3) 0.5031(3) 0.2307(3) 0.0230(7) Uani 1 1 d . . .
N11 N 0.9206(3) 0.3474(3) 0.8306(3) 0.0349(7) Uani 1 1 d . . .
N22 N 1.3151(3) 0.4679(3) -0.0373(2) 0.0381(8) Uani 1 1 d . . .
N10 N 0.8209(3) 0.2885(3) 0.8180(3) 0.0372(7) Uani 1 1 d . . .
N21 N 1.2579(3) 0.4609(3) 0.0631(2) 0.0385(8) Uani 1 1 d . . .
C10 C 0.5605(3) 0.8547(3) 0.3682(3) 0.0211(6) Uani 1 1 d . . .
N17 N 0.5643(2) 0.7481(2) 0.3540(2) 0.0267(6) Uani 1 1 d . . .
C1 C 0.7725(3) 0.5164(3) 0.1098(3) 0.0240(7) Uani 1 1 d . . .
C12 C 0.5979(3) 0.9731(3) 0.2917(3) 0.0218(6) Uani 1 1 d . . .
C11 C 0.5994(3) 1.1734(3) 0.2692(3) 0.0286(7) Uani 1 1 d . . .
H11 H 0.5850 1.2369 0.2970 0.034 Uiso 1 1 calc R . .
C15 C 0.8472(3) 0.1736(3) 0.8665(3) 0.0283(7) Uani 1 1 d . . .
N18 N 0.6741(3) 1.1097(3) 0.1141(2) 0.0342(7) Uani 1 1 d . . .
C13 C 0.6497(3) 0.9984(3) 0.1817(3) 0.0279(7) Uani 1 1 d . . .
H13 H 0.6679 0.9350 0.1546 0.033 Uiso 1 1 calc R . .
C16 C 0.7772(3) 0.0639(3) 0.8863(3) 0.0301(7) Uani 1 1 d . . .
C14 C 0.6474(3) 1.1959(3) 0.1586(3) 0.0330(8) Uani 1 1 d . . .
H14 H 0.6618 1.2753 0.1132 0.040 Uiso 1 1 calc R . .
C18 C 0.7704(3) -0.1385(3) 0.9797(3) 0.0317(8) Uani 1 1 d . . .
H18 H 0.8040 -0.2079 1.0279 0.038 Uiso 1 1 calc R . .
N19 N 0.6107(3) -0.0509(3) 0.8617(4) 0.0542(10) Uani 1 1 d . . .
C19 C 0.6617(3) -0.1462(4) 0.9332(4) 0.0418(9) Uani 1 1 d . . .
H19 H 0.6226 -0.2206 0.9525 0.050 Uiso 1 1 calc R . .
C17 C 0.6690(4) 0.0535(4) 0.8387(4) 0.0484(11) Uani 1 1 d . . .
H17 H 0.6359 0.1222 0.7889 0.058 Uiso 1 1 calc R . .
C30 C 0.8751(3) 0.4765(3) 0.3865(3) 0.0292(7) Uani 1 1 d . . .
H30 H 0.9489 0.4670 0.4209 0.035 Uiso 1 1 calc R . .
N1 N 0.6609(2) 0.4963(2) 0.4050(2) 0.0263(6) Uani 1 1 d . . .
C33 C 0.7681(3) 0.4807(3) 0.4506(3) 0.0310(8) Uani 1 1 d . . .
H33 H 0.7720 0.4724 0.5274 0.037 Uiso 1 1 calc R . .
C31 C 0.6591(3) 0.5091(3) 0.2934(3) 0.0280(7) Uani 1 1 d . . .
H31 H 0.5856 0.5221 0.2582 0.034 Uiso 1 1 calc R . .
O1W O 0.6250(3) 0.4721(3) 0.6831(3) 0.0573(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo5 0.01808(13) 0.02035(14) 0.01938(13) -0.00587(11) 0.00090(10) 0.00001(10)
Mo2 0.01619(12) 0.01940(13) 0.01834(13) -0.00768(10) 0.00025(10) 0.00311(10)
Mo3 0.02161(14) 0.02046(14) 0.01601(13) -0.00629(11) -0.00135(10) 0.00128(10)
Mo4 0.02311(14) 0.02034(14) 0.02075(14) -0.00963(11) 0.00106(10) -0.00038(10)
Cu2 0.0316(3) 0.0177(3) 0.0321(3) -0.0121(2) 0.0184(2) -0.0040(2)
Cu4 0.0244(3) 0.0258(3) 0.0265(3) -0.0076(2) -0.0062(2) 0.0005(2)
Cu3 0.0365(3) 0.0188(3) 0.0268(3) -0.0126(2) 0.0110(2) -0.0036(2)
Cu1 0.01912(19) 0.0288(2) 0.01962(19) -0.00753(16) 0.00421(15) 0.00408(15)
O13 0.0254(11) 0.0241(11) 0.0248(11) -0.0065(9) -0.0003(9) 0.0027(9)
O1 0.0344(13) 0.0253(12) 0.0318(13) -0.0087(10) -0.0057(10) 0.0069(10)
O3 0.0365(13) 0.0257(12) 0.0432(15) -0.0129(11) -0.0004(11) 0.0048(10)
O10 0.0255(11) 0.0272(12) 0.0193(11) -0.0089(9) 0.0027(9) -0.0022(9)
O5 0.0222(11) 0.0227(11) 0.0189(10) -0.0089(9) 0.0005(8) 0.0023(8)
O9 0.0213(11) 0.0259(12) 0.0264(11) -0.0104(9) 0.0029(9) 0.0000(9)
O6 0.0190(10) 0.0234(11) 0.0197(10) -0.0083(9) -0.0018(8) 0.0015(8)
O2 0.0284(12) 0.0257(12) 0.0350(13) -0.0113(10) -0.0041(10) 0.0080(9)
O11 0.0209(11) 0.0344(13) 0.0337(13) -0.0087(11) 0.0038(10) -0.0017(9)
O12 0.0223(11) 0.0270(12) 0.0225(11) -0.0089(9) -0.0004(9) -0.0039(9)
O7 0.0324(12) 0.0334(13) 0.0204(11) -0.0118(10) -0.0019(9) -0.0004(10)
O8 0.0195(10) 0.0203(10) 0.0202(10) -0.0069(9) 0.0001(8) 0.0012(8)
O4 0.0360(13) 0.0378(14) 0.0264(12) -0.0152(11) -0.0025(10) -0.0026(11)
N8 0.0240(13) 0.0191(13) 0.0231(13) -0.0062(11) 0.0064(11) 0.0022(10)
N7 0.0209(13) 0.0241(13) 0.0209(13) -0.0064(11) 0.0040(10) 0.0035(10)
N4 0.0277(14) 0.0212(14) 0.0326(15) -0.0135(12) 0.0088(12) -0.0019(11)
N13 0.0209(13) 0.0342(15) 0.0219(14) -0.0068(12) 0.0032(11) 0.0039(11)
N3 0.0223(13) 0.0236(14) 0.0260(14) -0.0124(11) 0.0015(11) 0.0013(10)
N2 0.0276(14) 0.0274(15) 0.0267(14) -0.0095(12) -0.0006(11) 0.0010(11)
N20 0.0253(14) 0.0301(15) 0.0243(14) -0.0109(12) 0.0011(11) 0.0019(11)
N6 0.0252(13) 0.0195(13) 0.0272(14) -0.0118(11) 0.0032(11) 0.0000(10)
N16 0.0276(14) 0.0224(14) 0.0296(14) -0.0129(12) 0.0071(11) -0.0006(11)
N9 0.0323(15) 0.0263(15) 0.0404(17) -0.0123(13) -0.0008(13) -0.0009(12)
C2 0.0230(15) 0.0207(15) 0.0239(16) -0.0067(13) 0.0060(13) 0.0002(12)
N11 0.0352(16) 0.0242(15) 0.0430(18) -0.0090(13) 0.0043(14) 0.0015(12)
N22 0.0230(14) 0.061(2) 0.0264(15) -0.0105(15) 0.0039(12) 0.0066(14)
N10 0.0320(16) 0.0303(16) 0.0455(18) -0.0072(14) -0.0023(14) 0.0039(13)
N21 0.0219(14) 0.064(2) 0.0262(15) -0.0106(15) 0.0014(12) 0.0075(14)
C10 0.0188(14) 0.0230(16) 0.0234(15) -0.0103(13) -0.0001(12) 0.0020(12)
N17 0.0331(15) 0.0223(14) 0.0263(14) -0.0111(12) 0.0052(12) -0.0016(11)
C1 0.0204(15) 0.0260(16) 0.0242(16) -0.0075(13) 0.0058(13) 0.0024(12)
C12 0.0198(15) 0.0224(16) 0.0260(16) -0.0114(13) -0.0029(12) 0.0018(12)
C11 0.0300(17) 0.0216(16) 0.0343(18) -0.0102(14) 0.0027(14) 0.0003(13)
C15 0.0253(16) 0.0309(18) 0.0278(17) -0.0084(14) -0.0019(13) 0.0036(13)
N18 0.0355(16) 0.0366(17) 0.0283(15) -0.0082(13) 0.0038(13) -0.0014(13)
C13 0.0302(17) 0.0294(18) 0.0261(17) -0.0128(14) 0.0029(14) 0.0031(14)
C16 0.0282(17) 0.0310(18) 0.0311(18) -0.0103(15) -0.0013(14) 0.0005(14)
C14 0.0333(18) 0.0266(18) 0.0340(19) -0.0036(15) 0.0035(15) -0.0037(14)
C18 0.0297(18) 0.0299(18) 0.0385(19) -0.0158(16) 0.0013(15) -0.0024(14)
N19 0.0386(19) 0.049(2) 0.074(3) -0.0157(19) -0.0197(18) -0.0062(16)
C19 0.0326(19) 0.039(2) 0.057(3) -0.020(2) -0.0024(18) -0.0051(16)
C17 0.036(2) 0.044(2) 0.060(3) -0.009(2) -0.0187(19) 0.0018(17)
C30 0.0308(18) 0.0332(18) 0.0261(17) -0.0135(15) -0.0002(14) 0.0047(14)
N1 0.0303(15) 0.0198(13) 0.0287(15) -0.0102(11) 0.0129(12) -0.0020(11)
C33 0.040(2) 0.0300(18) 0.0235(17) -0.0110(14) 0.0061(15) 0.0016(15)
C31 0.0233(16) 0.0318(18) 0.0284(17) -0.0103(14) 0.0062(13) 0.0017(13)
O1W 0.0393(16) 0.0595(19) 0.085(2) -0.0428(18) 0.0154(15) -0.0094(14)

_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
Mo5 O11 1.687(2) . ?
Mo5 O13 1.746(2) . ?
Mo5 O12 1.890(2) . ?
Mo5 O10 1.905(2) . ?
Mo5 O9 2.285(2) . ?
Mo5 O8 2.430(2) 2_756 ?
Mo2 O2 1.684(2) . ?
Mo2 O9 1.762(2) . ?
Mo2 O5 1.942(2) . ?
Mo2 O6 1.955(2) . ?
Mo2 O8 2.148(2) . ?
Mo2 O8 2.398(2) 2_756 ?
Mo2 Mo3 3.2092(4) . ?
Mo3 O7 1.701(2) . ?
Mo3 O1 1.705(2) . ?
Mo3 O10 1.902(2) 2_756 ?
Mo3 O6 1.973(2) . ?
Mo3 O8 2.305(2) . ?
Mo3 O5 2.354(2) 2_756 ?
Mo4 O4 1.689(2) . ?
Mo4 O3 1.697(2) . ?
Mo4 O12 1.912(2) 2_756 ?
Mo4 O5 1.991(2) . ?
Mo4 O8 2.371(2) . ?
Mo4 O6 2.379(2) 2_756 ?
Cu2 N4 1.955(3) . ?
Cu2 N4 1.955(3) 2_666 ?
Cu2 N1 2.080(3) . ?
Cu2 N1 2.080(3) 2_666 ?
Cu4 N2 1.945(3) . ?
Cu4 N2 1.945(3) 2_757 ?
Cu4 N20 2.072(3) . ?
Cu4 N20 2.072(3) 2_757 ?
Cu4 O7 2.373(2) . ?
Cu4 O7 2.373(2) 2_757 ?
Cu3 N6 1.943(3) 2_676 ?
Cu3 N6 1.943(3) . ?
Cu3 N3 2.044(3) . ?
Cu3 N3 2.044(3) 2_676 ?
Cu1 N13 1.978(3) . ?
Cu1 O13 2.014(2) . ?
Cu1 N8 2.038(2) . ?
Cu1 N7 2.039(3) . ?
Cu1 N11 2.196(3) 2_766 ?
O10 Mo3 1.902(2) 2_756 ?
O5 Mo3 2.354(2) 2_756 ?
O6 Mo4 2.379(2) 2_756 ?
O12 Mo4 1.912(2) 2_756 ?
O8 Mo2 2.398(2) 2_756 ?
O8 Mo5 2.430(2) 2_756 ?
N8 C30 1.319(4) . ?
N8 C2 1.349(4) . ?
N7 C1 1.330(4) . ?
N7 N13 1.334(4) 2_765 ?
N4 N16 1.315(4) . ?
N4 N17 1.349(4) . ?
N13 N21 1.325(4) . ?
N13 N7 1.334(4) 2_765 ?
N3 C11 1.333(4) . ?
N3 C12 1.342(4) . ?
N2 N9 1.320(4) . ?
N2 C15 1.341(4) . ?
N20 C18 1.326(4) . ?
N20 C16 1.344(4) . ?
N6 N16 1.324(4) . ?
N6 C10 1.346(4) . ?
N9 N11 1.324(4) . ?
C2 C31 1.376(4) . ?
C2 C1 1.456(4) . ?
N11 N10 1.345(4) . ?
N11 Cu1 2.196(3) 2_766 ?
N22 C1 1.329(4) 2_765 ?
N22 N21 1.342(4) . ?
N10 C15 1.327(4) . ?
C10 N17 1.323(4) . ?
C10 C12 1.453(4) . ?
C1 N22 1.329(4) 2_765 ?
C12 C13 1.388(4) . ?
C11 C14 1.384(5) . ?
C15 C16 1.450(5) . ?
N18 C13 1.325(4) . ?
N18 C14 1.329(5) . ?
C16 C17 1.383(5) . ?
C18 C19 1.375(5) . ?
N19 C19 1.328(5) . ?
N19 C17 1.328(5) . ?
C30 C33 1.394(5) . ?
N1 C33 1.325(5) . ?
N1 C31 1.345(4) . ?

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
O11 Mo5 O13 105.18(11) . . ?
O11 Mo5 O12 101.65(10) . . ?
O13 Mo5 O12 99.76(10) . . ?
O11 Mo5 O10 103.49(11) . . ?
O13 Mo5 O10 95.89(10) . . ?
O12 Mo5 O10 145.62(9) . . ?
O11 Mo5 O9 90.16(9) . . ?
O13 Mo5 O9 164.49(9) . . ?
O12 Mo5 O9 78.87(9) . . ?
O10 Mo5 O9 77.99(9) . . ?
O11 Mo5 O8 161.27(9) . 2_756 ?
O13 Mo5 O8 93.55(8) . 2_756 ?
O12 Mo5 O8 74.64(8) . 2_756 ?
O10 Mo5 O8 73.99(8) . 2_756 ?
O9 Mo5 O8 71.12(7) . 2_756 ?
O2 Mo2 O9 105.06(11) . . ?
O2 Mo2 O5 101.70(10) . . ?
O9 Mo2 O5 98.76(9) . . ?
O2 Mo2 O6 100.94(10) . . ?
O9 Mo2 O6 94.77(9) . . ?
O5 Mo2 O6 149.51(8) . . ?
O2 Mo2 O8 98.64(10) . . ?
O9 Mo2 O8 156.13(9) . . ?
O5 Mo2 O8 78.88(8) . . ?
O6 Mo2 O8 77.77(8) . . ?
O2 Mo2 O8 173.91(9) . 2_756 ?
O9 Mo2 O8 80.98(8) . 2_756 ?
O5 Mo2 O8 77.76(8) . 2_756 ?
O6 Mo2 O8 77.56(8) . 2_756 ?
O8 Mo2 O8 75.29(8) . 2_756 ?
O2 Mo2 Mo3 89.99(8) . . ?
O9 Mo2 Mo3 130.18(7) . . ?
O5 Mo2 Mo3 124.72(6) . . ?
O6 Mo2 Mo3 35.41(6) . . ?
O8 Mo2 Mo3 45.87(5) . . ?
O8 Mo2 Mo3 85.44(5) 2_756 . ?
O7 Mo3 O1 105.32(11) . . ?
O7 Mo3 O10 101.83(10) . 2_756 ?
O1 Mo3 O10 100.47(10) . 2_756 ?
O7 Mo3 O6 98.84(10) . . ?
O1 Mo3 O6 100.10(10) . . ?
O10 Mo3 O6 145.67(9) 2_756 . ?
O7 Mo3 O8 158.70(9) . . ?
O1 Mo3 O8 95.71(10) . . ?
O10 Mo3 O8 77.14(8) 2_756 . ?
O6 Mo3 O8 73.71(8) . . ?
O7 Mo3 O5 86.50(9) . 2_756 ?
O1 Mo3 O5 167.11(9) . 2_756 ?
O10 Mo3 O5 81.68(8) 2_756 2_756 ?
O6 Mo3 O5 72.51(8) . 2_756 ?
O8 Mo3 O5 72.25(7) . 2_756 ?
O7 Mo3 Mo2 133.87(8) . . ?
O1 Mo3 Mo2 88.16(8) . . ?
O10 Mo3 Mo2 119.11(6) 2_756 . ?
O6 Mo3 Mo2 35.03(6) . . ?
O8 Mo3 Mo2 41.97(5) . . ?
O5 Mo3 Mo2 79.80(5) 2_756 . ?
O4 Mo4 O3 104.11(12) . . ?
O4 Mo4 O12 100.21(10) . 2_756 ?
O3 Mo4 O12 101.10(11) . 2_756 ?
O4 Mo4 O5 103.52(10) . . ?
O3 Mo4 O5 97.26(10) . . ?
O12 Mo4 O5 145.31(9) 2_756 . ?
O4 Mo4 O8 157.67(10) . . ?
O3 Mo4 O8 98.21(10) . . ?
O12 Mo4 O8 75.72(8) 2_756 . ?
O5 Mo4 O8 72.68(8) . . ?
O4 Mo4 O6 87.13(10) . 2_756 ?
O3 Mo4 O6 166.03(10) . 2_756 ?
O12 Mo4 O6 84.72(8) 2_756 2_756 ?
O5 Mo4 O6 71.68(8) . 2_756 ?
O8 Mo4 O6 70.71(7) . 2_756 ?
N4 Cu2 N4 180.0 . 2_666 ?
N4 Cu2 N1 89.50(10) . . ?
N4 Cu2 N1 90.50(10) 2_666 . ?
N4 Cu2 N1 90.50(10) . 2_666 ?
N4 Cu2 N1 89.50(10) 2_666 2_666 ?
N1 Cu2 N1 180.000(1) . 2_666 ?
N2 Cu4 N2 180.000(1) . 2_757 ?
N2 Cu4 N20 80.62(11) . . ?
N2 Cu4 N20 99.38(11) 2_757 . ?
N2 Cu4 N20 99.38(11) . 2_757 ?
N2 Cu4 N20 80.62(11) 2_757 2_757 ?
N20 Cu4 N20 180.000(1) . 2_757 ?
N2 Cu4 O7 96.97(10) . . ?
N2 Cu4 O7 83.03(10) 2_757 . ?
N20 Cu4 O7 80.14(9) . . ?
N20 Cu4 O7 99.86(9) 2_757 . ?
N2 Cu4 O7 83.03(10) . 2_757 ?
N2 Cu4 O7 96.97(10) 2_757 2_757 ?
N20 Cu4 O7 99.86(9) . 2_757 ?
N20 Cu4 O7 80.14(9) 2_757 2_757 ?
O7 Cu4 O7 180.00(5) . 2_757 ?
N6 Cu3 N6 180.00(14) 2_676 . ?
N6 Cu3 N3 98.53(11) 2_676 . ?
N6 Cu3 N3 81.47(11) . . ?
N6 Cu3 N3 81.47(11) 2_676 2_676 ?
N6 Cu3 N3 98.53(11) . 2_676 ?
N3 Cu3 N3 180.000(1) . 2_676 ?
N13 Cu1 O13 92.99(10) . . ?
N13 Cu1 N8 171.58(11) . . ?
O13 Cu1 N8 94.92(10) . . ?
N13 Cu1 N7 91.65(10) . . ?
O13 Cu1 N7 157.29(10) . . ?
N8 Cu1 N7 79.94(10) . . ?
N13 Cu1 N11 92.93(12) . 2_766 ?
O13 Cu1 N11 97.92(10) . 2_766 ?
N8 Cu1 N11 88.82(11) . 2_766 ?
N7 Cu1 N11 104.03(11) . 2_766 ?
Mo5 O13 Cu1 142.63(13) . . ?
Mo3 O10 Mo5 116.25(11) 2_756 . ?
Mo2 O5 Mo4 110.36(10) . . ?
Mo2 O5 Mo3 110.08(9) . 2_756 ?
Mo4 O5 Mo3 103.29(8) . 2_756 ?
Mo2 O9 Mo5 116.50(10) . . ?
Mo2 O6 Mo3 109.55(10) . . ?
Mo2 O6 Mo4 111.39(9) . 2_756 ?
Mo3 O6 Mo4 102.98(8) . 2_756 ?
Mo5 O12 Mo4 119.47(11) . 2_756 ?
Mo3 O7 Cu4 156.59(13) . . ?
Mo2 O8 Mo3 92.16(7) . . ?
Mo2 O8 Mo4 91.08(7) . . ?
Mo3 O8 Mo4 163.49(10) . . ?
Mo2 O8 Mo2 104.71(8) . 2_756 ?
Mo3 O8 Mo2 97.23(8) . 2_756 ?
Mo4 O8 Mo2 97.58(7) . 2_756 ?
Mo2 O8 Mo5 163.98(10) . 2_756 ?
Mo3 O8 Mo5 86.10(7) . 2_756 ?
Mo4 O8 Mo5 86.32(7) . 2_756 ?
Mo2 O8 Mo5 91.31(7) 2_756 2_756 ?
C30 N8 C2 117.2(3) . . ?
C30 N8 Cu1 127.6(2) . . ?
C2 N8 Cu1 115.2(2) . . ?
C1 N7 N13 104.6(3) . 2_765 ?
C1 N7 Cu1 113.1(2) . . ?
N13 N7 Cu1 142.1(2) 2_765 . ?
N16 N4 N17 112.8(2) . . ?
N16 N4 Cu2 121.1(2) . . ?
N17 N4 Cu2 125.9(2) . . ?
N21 N13 N7 109.9(2) . 2_765 ?
N21 N13 Cu1 123.7(2) . . ?
N7 N13 Cu1 126.2(2) 2_765 . ?
C11 N3 C12 117.1(3) . . ?
C11 N3 Cu3 129.4(2) . . ?
C12 N3 Cu3 113.4(2) . . ?
N9 N2 C15 106.9(3) . . ?
N9 N2 Cu4 136.7(2) . . ?
C15 N2 Cu4 115.5(2) . . ?
C18 N20 C16 117.6(3) . . ?
C18 N20 Cu4 129.0(2) . . ?
C16 N20 Cu4 112.9(2) . . ?
N16 N6 C10 107.1(2) . . ?
N16 N6 Cu3 138.5(2) . . ?
C10 N6 Cu3 114.3(2) . . ?
N4 N16 N6 106.1(2) . . ?
N2 N9 N11 107.2(3) . . ?
N8 C2 C31 121.7(3) . . ?
N8 C2 C1 113.3(3) . . ?
C31 C2 C1 125.0(3) . . ?
N9 N11 N10 111.1(3) . . ?
N9 N11 Cu1 105.2(2) . 2_766 ?
N10 N11 Cu1 141.8(2) . 2_766 ?
C1 N22 N21 105.1(3) 2_765 . ?
C15 N10 N11 103.8(3) . . ?
N13 N21 N22 108.4(3) . . ?
N17 C10 N6 111.4(3) . . ?
N17 C10 C12 131.1(3) . . ?
N6 C10 C12 117.4(3) . . ?
C10 N17 N4 102.5(2) . . ?
N22 C1 N7 111.9(3) 2_765 . ?
N22 C1 C2 129.8(3) 2_765 . ?
N7 C1 C2 118.2(3) . . ?
N3 C12 C13 121.1(3) . . ?
N3 C12 C10 113.2(3) . . ?
C13 C12 C10 125.6(3) . . ?
N3 C11 C14 120.3(3) . . ?
N10 C15 N2 111.0(3) . . ?
N10 C15 C16 132.1(3) . . ?
N2 C15 C16 116.8(3) . . ?
C13 N18 C14 115.8(3) . . ?
N18 C13 C12 122.2(3) . . ?
N20 C16 C17 120.1(3) . . ?
N20 C16 C15 113.6(3) . . ?
C17 C16 C15 126.3(3) . . ?
N18 C14 C11 123.4(3) . . ?
N20 C18 C19 121.2(3) . . ?
C19 N19 C17 116.5(3) . . ?
N19 C19 C18 122.2(4) . . ?
N19 C17 C16 122.4(4) . . ?
N8 C30 C33 121.2(3) . . ?
C33 N1 C31 117.4(3) . . ?
C33 N1 Cu2 122.2(2) . . ?
C31 N1 Cu2 120.4(2) . . ?
N1 C33 C30 121.7(3) . . ?
N1 C31 C2 120.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 948523'
#######################################################################
#
#                 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_Compound2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H31 Cu5 N36 O46 P W12,O'
_chemical_formula_sum            'C30 H31 Cu5 N36 O47 P W12'
_chemical_formula_weight         4202.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/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                   16.437(4)
_cell_length_b                   21.933(6)
_cell_length_c                   21.811(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.372(3)
_cell_angle_gamma                90.00
_cell_volume                     7735(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7496.0
_exptl_absorpt_coefficient_mu    19.242
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_T_max  0.031
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30966
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         28.36
_reflns_number_total             9676
_reflns_number_gt                6171
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
During the refinement, the commands 'isor' or 'simu' were used to restrain the non-H atoms (O1 O16 C7 C9 O3 O8  O6 O11 O13 O9 O19 O10 O12 O7 O17 N14 N15 C2 N8 N21 and O21) with ADP or NPD problems. The H atoms on water molecules cannot be found from the residual peaks and directly included into the final molecular formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+1293.8562P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9451
_refine_ls_number_parameters     612
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2171
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W5 W 0.57760(7) 0.69188(5) 0.55669(6) 0.0411(3) Uani 1 1 d . . .
W2 W 0.74036(7) 0.88494(4) 0.58757(5) 0.0304(2) Uani 1 1 d . . .
W4 W 0.76237(7) 0.60589(4) 0.57555(5) 0.0321(3) Uani 1 1 d . . .
W7 W 0.93510(7) 0.66484(5) 0.51873(5) 0.0358(3) Uani 1 1 d . . .
W6 W 0.75239(9) 0.74114(5) 0.66317(5) 0.0420(3) Uani 1 1 d . . .
W1 W 0.92595(7) 0.79873(5) 0.60641(6) 0.0418(3) Uani 1 1 d . . .
Cu3 Cu 0.83037(18) 0.52333(12) 0.80492(13) 0.0266(6) Uani 1 1 d . . .
Cu1 Cu 0.7500 0.2500 0.5000 0.0306(9) Uani 1 2 d S . .
Cu2 Cu 0.67745(18) 0.45141(13) 0.65849(14) 0.0301(7) Uani 1 1 d . . .
P1 P 0.7500 0.7500 0.5000 0.0097(12) Uani 1 2 d S . .
O20 O 1.0245(13) 0.6252(10) 0.5268(9) 0.053(6) Uani 1 1 d . . .
N13 N 0.8313(12) 0.4479(8) 0.7530(9) 0.027(4) Uani 1 1 d . . .
N1 N 0.6798(12) 0.3401(8) 0.5822(8) 0.024(4) Uani 1 1 d . . .
N21 N 0.7134(12) 0.1878(9) 0.5622(9) 0.027(4) Uani 1 1 d U . .
N6 N 0.6721(13) 0.5232(9) 0.7142(8) 0.029(4) Uani 1 1 d . . .
N14 N 0.8813(14) 0.3580(10) 0.7422(11) 0.039(5) Uani 1 1 d U . .
N23 N 0.7156(13) 0.4243(9) 0.5374(10) 0.033(5) Uani 1 1 d . . .
C8 C 0.8900(16) 0.4078(10) 0.7764(12) 0.034(6) Uani 1 1 d . . .
C7 C 0.5408(15) 0.5322(10) 0.6511(11) 0.028(5) Uani 1 1 d U . .
N7 N 0.8269(12) 0.5919(8) 0.8677(8) 0.024(4) Uani 1 1 d . . .
C19 C 0.4601(14) 0.5539(11) 0.6350(12) 0.030(5) Uani 1 1 d . . .
H19 H 0.4446 0.5865 0.6576 0.036 Uiso 1 1 calc R . .
N9 N 0.6037(16) 0.6024(10) 0.7364(10) 0.043(6) Uani 1 1 d . . .
C11 C 0.7900(15) 0.5808(11) 0.9160(11) 0.029(5) Uani 1 1 d . . .
H11 H 0.7775 0.5410 0.9256 0.034 Uiso 1 1 calc R . .
O22 O 1.0095(16) 0.8210(10) 0.6541(13) 0.075(8) Uani 1 1 d . . .
N11 N 0.5630(12) 0.4849(9) 0.6204(9) 0.030(4) Uani 1 1 d . . .
O19 O 0.8562(15) 0.8673(11) 0.6092(11) 0.061(6) Uani 1 1 d U . .
C10 C 0.8438(18) 0.6486(10) 0.8524(11) 0.034(6) Uani 1 1 d . . .
H10 H 0.8677 0.6560 0.8176 0.041 Uiso 1 1 calc R . .
O15 O 0.8709(17) 0.6211(12) 0.5649(10) 0.071(8) Uani 1 1 d . . .
N3 N 0.7185(11) 0.5509(8) 0.7620(8) 0.022(4) Uani 1 1 d . . .
C2 C 0.7308(13) 0.3760(10) 0.5055(10) 0.021(4) Uani 1 1 d U . .
N12 N 0.7836(14) 0.4203(8) 0.7045(9) 0.030(4) Uani 1 1 d . . .
O11 O 0.7901(17) 0.6862(12) 0.5009(12) 0.015(5) Uani 0.50 1 d PU . .
N16 N 0.7068(12) 0.3254(8) 0.5299(9) 0.027(4) Uani 1 1 d . . .
O9 O 0.9524(13) 0.7276(9) 0.4629(10) 0.048(5) Uani 1 1 d U . .
O1W O 0.8989(15) 0.5773(11) 0.7368(10) 0.061(6) Uani 1 1 d . . .
O16 O 0.6485(14) 0.6224(10) 0.5661(11) 0.061(6) Uani 1 1 d U . .
O5 O 0.7531(18) 0.7360(9) 0.7388(10) 0.063(7) Uani 1 1 d . . .
O3 O 0.7685(12) 0.5373(9) 0.6114(9) 0.044(5) Uani 1 1 d U . .
O13 O 0.7842(17) 0.7795(12) 0.5645(13) 0.018(6) Uani 0.50 1 d PU . .
O18 O 0.7352(11) 0.9498(8) 0.6278(9) 0.038(4) Uani 1 1 d . . .
N2 N 0.6854(13) 0.4005(8) 0.5835(9) 0.030(5) Uani 1 1 d . . .
O1 O 0.5515(15) 0.6725(9) 0.4674(10) 0.055(5) Uani 1 1 d U . .
O2 O 0.7448(13) 0.5822(12) 0.4910(8) 0.061(7) Uani 1 1 d . . .
N4 N 0.9366(13) 0.4830(11) 0.8507(10) 0.038(5) Uani 1 1 d . . .
O4 O 0.4950(16) 0.6648(10) 0.5814(12) 0.066(7) Uani 1 1 d . . .
O14 O 0.9568(15) 0.7213(9) 0.5869(10) 0.055(6) Uani 1 1 d . . .
C6 C 0.6027(14) 0.5550(10) 0.7016(12) 0.029(5) Uani 1 1 d . . .
N8 N 0.6788(13) 0.5999(9) 0.7740(10) 0.030(4) Uani 1 1 d U . .
C9 C 0.9479(15) 0.4254(11) 0.8282(12) 0.030(5) Uani 1 1 d U . .
O2W O 0.6205(18) 0.3897(12) 0.7295(11) 0.084(10) Uani 1 1 d . . .
C12 C 0.7703(15) 0.6288(9) 0.9519(10) 0.026(5) Uani 1 1 d . . .
N15 N 0.8140(14) 0.3671(10) 0.6976(11) 0.040(5) Uani 1 1 d U . .
O21 O 0.8594(17) 0.7604(12) 0.6555(13) 0.074(7) Uani 1 1 d U . .
O8 O 0.8711(18) 0.6280(13) 0.4469(13) 0.080(8) Uani 1 1 d U . .
O6 O 0.6433(16) 0.7238(11) 0.6291(12) 0.067(6) Uani 1 1 d U . .
N18 N 1.0710(15) 0.4105(13) 0.9059(13) 0.054(7) Uani 1 1 d . . .
C16 C 1.0611(19) 0.4678(15) 0.9242(17) 0.056(9) Uani 1 1 d . . .
H16 H 1.1000 0.4846 0.9560 0.067 Uiso 1 1 calc R . .
C17 C 1.0157(19) 0.3906(17) 0.8604(16) 0.053(8) Uani 1 1 d . . .
H17 H 1.0206 0.3505 0.8477 0.064 Uiso 1 1 calc R . .
C15 C 0.9935(18) 0.5032(13) 0.8964(13) 0.044(7) Uani 1 1 d . . .
H15 H 0.9886 0.5427 0.9109 0.053 Uiso 1 1 calc R . .
O12 O 0.6585(17) 0.7463(12) 0.4887(12) 0.015(5) Uani 0.50 1 d PU . .
O7 O 0.7805(15) 0.6606(11) 0.6439(11) 0.060(6) Uani 1 1 d U . .
N20 N 0.4047(15) 0.5312(11) 0.5900(14) 0.050(6) Uani 1 1 d . . .
C21 C 0.4283(15) 0.4841(13) 0.5589(12) 0.039(6) Uani 1 1 d . . .
H21 H 0.3911 0.4666 0.5265 0.046 Uiso 1 1 calc R . .
C20 C 0.5104(17) 0.4600(14) 0.5749(13) 0.042(7) Uani 1 1 d . . .
H20 H 0.5264 0.4269 0.5532 0.051 Uiso 1 1 calc R . .
O10 O 0.7843(16) 0.7854(11) 0.4492(12) 0.012(5) Uani 0.50 1 d PU . .
O17 O 0.7267(14) 0.8247(10) 0.6476(11) 0.056(6) Uani 1 1 d U . .
O3W O 0.6263(13) 0.2254(11) 0.4316(12) 0.068(8) Uani 1 1 d . . .
C30 C 0.6752(16) 0.1981(10) 0.6097(12) 0.032(6) Uani 1 1 d . . .
H30 H 0.6607 0.2377 0.6186 0.039 Uiso 1 1 calc R . .
O23 O 0.5000 0.6602(11) 0.7500 0.036(6) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W5 0.0358(6) 0.0341(6) 0.0578(7) 0.0054(5) 0.0202(5) -0.0021(5)
W2 0.0436(6) 0.0185(4) 0.0319(5) -0.0063(4) 0.0143(5) -0.0034(4)
W4 0.0449(6) 0.0214(4) 0.0291(5) 0.0060(4) 0.0041(5) -0.0012(4)
W7 0.0296(5) 0.0378(6) 0.0394(6) 0.0020(4) 0.0042(5) 0.0067(4)
W6 0.0691(8) 0.0341(6) 0.0239(5) 0.0057(4) 0.0112(5) 0.0139(5)
W1 0.0331(6) 0.0369(6) 0.0486(7) -0.0049(5) -0.0109(5) -0.0005(5)
Cu3 0.0289(14) 0.0223(13) 0.0272(14) -0.0071(11) 0.0008(12) 0.0003(11)
Cu1 0.043(2) 0.0104(16) 0.045(2) -0.0053(16) 0.027(2) -0.0017(16)
Cu2 0.0296(15) 0.0273(14) 0.0321(15) -0.0171(12) 0.0026(13) 0.0015(12)
P1 0.006(3) 0.007(3) 0.014(3) -0.001(2) -0.002(2) -0.003(2)
O20 0.057(13) 0.064(14) 0.041(11) 0.002(10) 0.020(10) 0.035(11)
N13 0.032(10) 0.018(9) 0.030(10) -0.002(8) 0.007(9) 0.006(8)
N1 0.029(10) 0.021(9) 0.024(9) -0.004(7) 0.011(8) 0.011(8)
N21 0.027(4) 0.027(4) 0.027(4) 0.0000(10) 0.0049(12) 0.0000(10)
N6 0.037(11) 0.030(10) 0.017(9) -0.017(8) 0.000(8) 0.000(9)
N14 0.039(5) 0.039(5) 0.039(5) -0.0002(10) 0.0071(14) 0.0003(10)
N23 0.034(11) 0.019(9) 0.044(12) -0.010(9) 0.003(10) 0.003(8)
C8 0.043(15) 0.015(10) 0.044(14) 0.015(10) 0.011(12) 0.011(10)
C7 0.034(9) 0.017(7) 0.034(8) 0.002(7) 0.013(7) 0.002(7)
N7 0.034(11) 0.023(9) 0.014(8) 0.000(7) 0.002(8) -0.001(8)
C19 0.020(11) 0.032(12) 0.038(13) -0.006(10) 0.005(10) -0.001(10)
N9 0.061(16) 0.036(12) 0.028(11) -0.005(9) -0.002(11) 0.023(11)
C11 0.029(12) 0.031(12) 0.024(11) 0.010(9) 0.002(10) -0.010(10)
O22 0.080(18) 0.045(13) 0.081(18) -0.003(12) -0.031(14) -0.027(12)
N11 0.030(10) 0.028(10) 0.025(10) -0.010(8) -0.009(8) -0.012(8)
O19 0.061(6) 0.061(6) 0.061(6) 0.0002(10) 0.0111(15) 0.0002(10)
C10 0.064(18) 0.021(11) 0.020(11) -0.001(9) 0.014(12) -0.020(11)
O15 0.10(2) 0.090(18) 0.029(11) -0.017(11) 0.033(12) -0.044(15)
N3 0.022(9) 0.023(9) 0.018(8) -0.010(7) -0.004(7) 0.005(7)
C2 0.021(4) 0.021(4) 0.021(4) -0.0001(10) 0.0037(13) -0.0001(10)
N12 0.047(13) 0.013(9) 0.033(11) -0.003(8) 0.015(10) -0.004(8)
O11 0.015(5) 0.015(5) 0.015(5) 0.0000(10) 0.0028(14) 0.0000(10)
N16 0.025(10) 0.025(9) 0.030(10) -0.013(8) 0.002(8) 0.001(8)
O9 0.048(5) 0.048(5) 0.048(5) 0.0000(10) 0.0085(13) 0.0001(10)
O1W 0.068(15) 0.063(15) 0.048(13) 0.022(11) -0.002(11) -0.011(12)
O16 0.057(9) 0.049(9) 0.072(10) -0.021(8) -0.001(8) 0.013(7)
O5 0.11(2) 0.036(11) 0.042(12) -0.001(9) 0.009(13) 0.012(12)
O3 0.044(5) 0.044(5) 0.044(5) 0.0004(10) 0.0079(13) 0.0000(10)
O13 0.018(6) 0.018(6) 0.018(6) -0.0001(10) 0.0032(14) 0.0001(10)
O18 0.041(10) 0.029(9) 0.047(11) -0.022(8) 0.019(9) 0.001(8)
N2 0.040(12) 0.023(10) 0.020(9) -0.008(7) -0.009(9) 0.012(9)
O1 0.069(9) 0.042(8) 0.053(9) 0.001(7) 0.006(8) 0.003(7)
O2 0.055(13) 0.107(19) 0.020(9) -0.004(10) 0.004(9) -0.044(13)
N4 0.033(12) 0.052(14) 0.025(10) 0.003(10) -0.006(9) 0.012(10)
O4 0.081(17) 0.041(12) 0.091(18) -0.005(12) 0.058(15) 0.002(11)
O14 0.082(16) 0.031(10) 0.050(12) 0.010(9) 0.009(12) 0.017(10)
C6 0.023(11) 0.023(11) 0.048(14) 0.001(10) 0.024(11) 0.002(9)
N8 0.030(4) 0.030(4) 0.030(4) -0.0001(10) 0.0053(13) 0.0003(10)
C9 0.028(8) 0.031(8) 0.036(9) -0.003(7) 0.017(7) 0.009(7)
O2W 0.10(2) 0.086(18) 0.046(13) 0.036(12) -0.034(13) -0.063(16)
C12 0.037(13) 0.014(9) 0.026(11) 0.000(8) 0.005(10) -0.002(9)
N15 0.040(5) 0.040(5) 0.040(5) -0.0002(10) 0.0071(14) 0.0002(10)
O21 0.074(7) 0.074(7) 0.074(7) 0.0003(10) 0.0136(16) 0.0001(10)
O8 0.080(8) 0.080(8) 0.080(8) 0.0000(10) 0.0145(17) -0.0004(10)
O6 0.067(6) 0.066(6) 0.067(6) -0.0003(10) 0.0118(15) 0.0003(10)
N18 0.034(13) 0.071(18) 0.064(18) 0.024(14) 0.027(13) 0.021(13)
C16 0.039(16) 0.054(19) 0.08(2) 0.022(17) 0.019(16) 0.019(14)
C17 0.036(16) 0.07(2) 0.053(19) 0.004(16) 0.017(15) 0.013(15)
C15 0.052(18) 0.040(15) 0.037(14) 0.013(12) 0.001(14) 0.007(13)
O12 0.015(5) 0.015(5) 0.015(5) 0.0000(10) 0.0026(14) -0.0001(10)
O7 0.060(6) 0.060(6) 0.060(6) -0.0004(10) 0.0106(15) 0.0005(10)
N20 0.038(13) 0.038(13) 0.077(19) 0.008(12) 0.020(13) 0.003(11)
C21 0.026(12) 0.050(16) 0.034(14) 0.003(12) -0.011(11) -0.017(12)
C20 0.033(14) 0.054(17) 0.037(14) -0.009(13) -0.002(12) -0.013(13)
O10 0.012(5) 0.012(5) 0.012(5) 0.0000(10) 0.0022(13) 0.0000(10)
O17 0.056(6) 0.056(6) 0.057(6) 0.0003(10) 0.0104(14) 0.0002(10)
O3W 0.044(12) 0.071(15) 0.076(17) -0.044(13) -0.028(12) 0.026(11)
C30 0.041(14) 0.013(10) 0.044(14) 0.003(9) 0.008(12) 0.006(9)
O23 0.008(10) 0.038(14) 0.058(17) 0.000 -0.005(11) 0.000

_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
W5 O4 1.66(2) . ?
W5 O9 1.86(2) 7_666 ?
W5 O6 1.88(3) . ?
W5 O16 1.91(2) . ?
W5 O1 1.96(2) . ?
W5 O10 2.35(3) 7_666 ?
W5 O12 2.47(3) . ?
W2 O18 1.682(15) . ?
W2 O8 1.87(3) 7_666 ?
W2 O17 1.90(2) . ?
W2 O2 1.914(19) 7_666 ?
W2 O19 1.92(2) . ?
W2 O11 2.46(3) 7_666 ?
W2 O13 2.50(3) . ?
W4 O3 1.690(19) . ?
W4 O15 1.87(3) . ?
W4 O16 1.88(2) . ?
W4 O2 1.888(19) . ?
W4 O7 1.90(2) . ?
W4 O11 2.49(3) . ?
W7 O20 1.688(19) . ?
W7 O15 1.85(2) . ?
W7 O9 1.89(2) . ?
W7 O8 1.90(3) . ?
W7 O14 1.92(2) . ?
W7 O11 2.39(3) . ?
W7 O12 2.47(3) 7_666 ?
W6 O5 1.65(2) . ?
W6 O21 1.85(3) . ?
W6 O6 1.85(3) . ?
W6 O7 1.89(2) . ?
W6 O17 1.90(2) . ?
W6 O13 2.45(3) . ?
W6 O10 2.48(3) 7_666 ?
W1 O22 1.64(2) . ?
W1 O1 1.83(2) 7_666 ?
W1 O14 1.845(19) . ?
W1 O21 1.86(3) . ?
W1 O19 1.90(2) . ?
W1 O13 2.38(3) . ?
W1 O12 2.48(3) 7_666 ?
Cu3 N3 2.001(18) . ?
Cu3 N13 2.006(18) . ?
Cu3 N7 2.043(18) . ?
Cu3 N4 2.05(2) . ?
Cu3 O1W 2.34(2) . ?
Cu1 N16 1.957(18) 7_656 ?
Cu1 N16 1.957(18) . ?
Cu1 N21 2.088(19) . ?
Cu1 N21 2.088(19) 7_656 ?
Cu1 O3W 2.36(2) . ?
Cu1 O3W 2.36(2) 7_656 ?
Cu2 N12 1.97(2) . ?
Cu2 N6 2.001(17) . ?
Cu2 N2 2.004(18) . ?
Cu2 N11 2.05(2) . ?
Cu2 O2W 2.37(2) . ?
P1 O12 1.48(3) . ?
P1 O12 1.48(3) 7_666 ?
P1 O10 1.54(3) 7_666 ?
P1 O10 1.54(3) . ?
P1 O11 1.55(3) . ?
P1 O11 1.55(3) 7_666 ?
P1 O13 1.56(3) . ?
P1 O13 1.56(3) 7_666 ?
N13 C8 1.34(3) . ?
N13 N12 1.34(3) . ?
N1 N2 1.33(3) . ?
N1 N16 1.34(3) . ?
N21 C30 1.33(3) . ?
N21 C12 1.37(3) 4_646 ?
N6 N3 1.32(2) . ?
N6 C6 1.32(3) . ?
N14 C8 1.32(3) . ?
N14 N15 1.35(3) . ?
N23 N2 1.31(3) . ?
N23 C2 1.32(3) . ?
C8 C9 1.39(4) . ?
C7 N11 1.32(3) . ?
C7 C19 1.39(3) . ?
C7 C6 1.45(4) . ?
N7 C11 1.33(3) . ?
N7 C10 1.33(3) . ?
C19 N20 1.31(4) . ?
N9 C6 1.29(3) . ?
N9 N8 1.35(3) . ?
C11 C12 1.39(3) . ?
N11 C20 1.31(3) . ?
C10 C30 1.43(3) 4_656 ?
N3 N8 1.31(3) . ?
C2 N16 1.32(3) . ?
C2 C12 1.44(3) 6_565 ?
N12 N15 1.29(3) . ?
O11 O12 1.70(4) 7_666 ?
O11 W2 2.46(3) 7_666 ?
O9 W5 1.86(2) 7_666 ?
O13 O12 1.72(4) 7_666 ?
O13 O10 1.81(4) 7_666 ?
O1 W1 1.83(2) 7_666 ?
O2 W2 1.914(19) 7_666 ?
N4 C15 1.32(4) . ?
N4 C9 1.38(3) . ?
C9 C17 1.43(4) . ?
C12 N21 1.37(3) 4_656 ?
C12 C2 1.44(3) 6_566 ?
O8 W2 1.87(3) 7_666 ?
N18 C17 1.30(4) . ?
N18 C16 1.34(4) . ?
C16 C15 1.40(4) . ?
O12 O10 1.66(4) 7_666 ?
O12 O11 1.70(4) 7_666 ?
O12 O13 1.72(4) 7_666 ?
O12 W7 2.47(3) 7_666 ?
O12 W1 2.48(3) 7_666 ?
N20 C21 1.33(4) . ?
C21 C20 1.43(4) . ?
O10 O12 1.66(4) 7_666 ?
O10 O13 1.81(4) 7_666 ?
O10 W5 2.35(3) 7_666 ?
O10 W6 2.48(3) 7_666 ?
C30 C10 1.43(3) 4_646 ?

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 W5 O9 102.4(10) . 7_666 ?
O4 W5 O6 103.9(12) . . ?
O9 W5 O6 85.9(10) 7_666 . ?
O4 W5 O16 101.5(11) . . ?
O9 W5 O16 156.1(10) 7_666 . ?
O6 W5 O16 87.7(10) . . ?
O4 W5 O1 101.5(12) . . ?
O9 W5 O1 88.6(9) 7_666 . ?
O6 W5 O1 154.6(11) . . ?
O16 W5 O1 87.3(10) . . ?
O4 W5 O10 161.6(12) . 7_666 ?
O9 W5 O10 90.3(9) 7_666 7_666 ?
O6 W5 O10 63.4(10) . 7_666 ?
O16 W5 O10 66.3(10) . 7_666 ?
O1 W5 O10 91.9(9) . 7_666 ?
O4 W5 O12 158.2(11) . . ?
O9 W5 O12 63.5(9) 7_666 . ?
O6 W5 O12 92.0(10) . . ?
O16 W5 O12 93.8(10) . . ?
O1 W5 O12 63.6(9) . . ?
O10 W5 O12 40.1(9) 7_666 . ?
O18 W2 O8 101.6(11) . 7_666 ?
O18 W2 O17 101.8(10) . . ?
O8 W2 O17 86.7(11) 7_666 . ?
O18 W2 O2 100.1(10) . 7_666 ?
O8 W2 O2 88.4(11) 7_666 7_666 ?
O17 W2 O2 158.1(10) . 7_666 ?
O18 W2 O19 100.6(10) . . ?
O8 W2 O19 157.6(11) 7_666 . ?
O17 W2 O19 85.8(10) . . ?
O2 W2 O19 90.8(10) 7_666 . ?
O18 W2 O11 157.3(9) . 7_666 ?
O8 W2 O11 62.8(11) 7_666 7_666 ?
O17 W2 O11 93.9(9) . 7_666 ?
O2 W2 O11 65.0(9) 7_666 7_666 ?
O19 W2 O11 96.8(9) . 7_666 ?
O18 W2 O13 158.6(9) . . ?
O8 W2 O13 94.3(11) 7_666 . ?
O17 W2 O13 64.5(9) . . ?
O2 W2 O13 94.6(10) 7_666 . ?
O19 W2 O13 63.5(10) . . ?
O11 W2 O13 44.1(9) 7_666 . ?
O3 W4 O15 103.7(11) . . ?
O3 W4 O16 101.4(10) . . ?
O15 W4 O16 154.8(12) . . ?
O3 W4 O2 101.1(10) . . ?
O15 W4 O2 84.8(9) . . ?
O16 W4 O2 88.4(10) . . ?
O3 W4 O7 102.3(10) . . ?
O15 W4 O7 88.1(10) . . ?
O16 W4 O7 88.7(10) . . ?
O2 W4 O7 156.5(11) . . ?
O3 W4 O11 158.0(9) . . ?
O15 W4 O11 60.2(10) . . ?
O16 W4 O11 95.0(10) . . ?
O2 W4 O11 64.6(9) . . ?
O7 W4 O11 92.5(9) . . ?
O20 W7 O15 104.3(12) . . ?
O20 W7 O9 102.3(10) . . ?
O15 W7 O9 153.2(12) . . ?
O20 W7 O8 102.1(12) . . ?
O15 W7 O8 86.8(11) . . ?
O9 W7 O8 84.5(11) . . ?
O20 W7 O14 102.3(10) . . ?
O15 W7 O14 87.6(9) . . ?
O9 W7 O14 90.0(9) . . ?
O8 W7 O14 155.6(11) . . ?
O20 W7 O11 160.2(10) . . ?
O15 W7 O11 62.6(11) . . ?
O9 W7 O11 90.8(9) . . ?
O8 W7 O11 64.1(11) . . ?
O14 W7 O11 92.3(9) . . ?
O20 W7 O12 158.8(10) . 7_666 ?
O15 W7 O12 92.0(11) . 7_666 ?
O9 W7 O12 63.1(9) . 7_666 ?
O8 W7 O12 92.0(11) . 7_666 ?
O14 W7 O12 64.4(9) . 7_666 ?
O11 W7 O12 40.9(9) . 7_666 ?
O5 W6 O21 105.7(13) . . ?
O5 W6 O6 102.6(13) . . ?
O21 W6 O6 151.6(12) . . ?
O5 W6 O7 101.6(10) . . ?
O21 W6 O7 85.3(11) . . ?
O6 W6 O7 88.7(11) . . ?
O5 W6 O17 101.9(10) . . ?
O21 W6 O17 87.0(11) . . ?
O6 W6 O17 87.6(10) . . ?
O7 W6 O17 156.5(10) . . ?
O5 W6 O13 159.3(11) . . ?
O21 W6 O13 59.0(11) . . ?
O6 W6 O13 93.5(10) . . ?
O7 W6 O13 91.5(10) . . ?
O17 W6 O13 65.6(9) . . ?
O5 W6 O10 157.8(11) . 7_666 ?
O21 W6 O10 91.7(10) . 7_666 ?
O6 W6 O10 60.7(10) . 7_666 ?
O7 W6 O10 65.6(9) . 7_666 ?
O17 W6 O10 92.5(9) . 7_666 ?
O13 W6 O10 42.9(9) . 7_666 ?
O22 W1 O1 100.1(13) . 7_666 ?
O22 W1 O14 100.8(12) . . ?
O1 W1 O14 90.4(9) 7_666 . ?
O22 W1 O21 106.3(13) . . ?
O1 W1 O21 153.5(12) 7_666 . ?
O14 W1 O21 86.1(11) . . ?
O22 W1 O19 100.7(12) . . ?
O1 W1 O19 88.5(10) 7_666 . ?
O14 W1 O19 158.4(11) . . ?
O21 W1 O19 85.3(11) . . ?
O22 W1 O13 161.0(13) . . ?
O1 W1 O13 93.6(10) 7_666 . ?
O14 W1 O13 92.2(10) . . ?
O21 W1 O13 60.4(11) . . ?
O19 W1 O13 66.3(10) . . ?
O22 W1 O12 157.8(13) . 7_666 ?
O1 W1 O12 64.8(9) 7_666 7_666 ?
O14 W1 O12 65.0(9) . 7_666 ?
O21 W1 O12 90.2(11) . 7_666 ?
O19 W1 O12 95.2(10) . 7_666 ?
O13 W1 O12 41.2(9) . 7_666 ?
N3 Cu3 N13 94.8(7) . . ?
N3 Cu3 N7 87.5(7) . . ?
N13 Cu3 N7 171.9(8) . . ?
N3 Cu3 N4 171.5(9) . . ?
N13 Cu3 N4 80.0(8) . . ?
N7 Cu3 N4 96.6(8) . . ?
N3 Cu3 O1W 93.3(8) . . ?
N13 Cu3 O1W 90.3(8) . . ?
N7 Cu3 O1W 97.4(8) . . ?
N4 Cu3 O1W 93.6(9) . . ?
N16 Cu1 N16 180.0(11) 7_656 . ?
N16 Cu1 N21 80.1(8) 7_656 . ?
N16 Cu1 N21 99.9(8) . . ?
N16 Cu1 N21 99.9(8) 7_656 7_656 ?
N16 Cu1 N21 80.1(8) . 7_656 ?
N21 Cu1 N21 180.000(3) . 7_656 ?
N16 Cu1 O3W 85.3(7) 7_656 . ?
N16 Cu1 O3W 94.7(7) . . ?
N21 Cu1 O3W 86.8(9) . . ?
N21 Cu1 O3W 93.2(9) 7_656 . ?
N16 Cu1 O3W 94.7(7) 7_656 7_656 ?
N16 Cu1 O3W 85.3(7) . 7_656 ?
N21 Cu1 O3W 93.2(9) . 7_656 ?
N21 Cu1 O3W 86.8(9) 7_656 7_656 ?
O3W Cu1 O3W 180.000(2) . 7_656 ?
N12 Cu2 N6 95.5(8) . . ?
N12 Cu2 N2 92.3(8) . . ?
N6 Cu2 N2 162.0(9) . . ?
N12 Cu2 N11 173.4(8) . . ?
N6 Cu2 N11 80.0(8) . . ?
N2 Cu2 N11 93.4(8) . . ?
N12 Cu2 O2W 83.6(9) . . ?
N6 Cu2 O2W 89.2(10) . . ?
N2 Cu2 O2W 107.8(10) . . ?
N11 Cu2 O2W 91.6(9) . . ?
O12 P1 O12 180.0(4) . 7_666 ?
O12 P1 O10 66.4(14) . 7_666 ?
O12 P1 O10 113.6(14) 7_666 7_666 ?
O12 P1 O10 113.6(14) . . ?
O12 P1 O10 66.4(14) 7_666 . ?
O10 P1 O10 180.000(7) 7_666 . ?
O12 P1 O11 111.7(14) . . ?
O12 P1 O11 68.3(14) 7_666 . ?
O10 P1 O11 75.2(14) 7_666 . ?
O10 P1 O11 104.8(14) . . ?
O12 P1 O11 68.3(14) . 7_666 ?
O12 P1 O11 111.7(14) 7_666 7_666 ?
O10 P1 O11 104.8(14) 7_666 7_666 ?
O10 P1 O11 75.2(14) . 7_666 ?
O11 P1 O11 180.000(9) . 7_666 ?
O12 P1 O13 111.3(14) . . ?
O12 P1 O13 68.7(14) 7_666 . ?
O10 P1 O13 71.3(14) 7_666 . ?
O10 P1 O13 108.7(14) . . ?
O11 P1 O13 106.3(14) . . ?
O11 P1 O13 73.7(14) 7_666 . ?
O12 P1 O13 68.7(14) . 7_666 ?
O12 P1 O13 111.3(14) 7_666 7_666 ?
O10 P1 O13 108.7(14) 7_666 7_666 ?
O10 P1 O13 71.3(14) . 7_666 ?
O11 P1 O13 73.7(14) . 7_666 ?
O11 P1 O13 106.3(14) 7_666 7_666 ?
O13 P1 O13 180.000(7) . 7_666 ?
C8 N13 N12 106.5(19) . . ?
C8 N13 Cu3 113.9(17) . . ?
N12 N13 Cu3 139.0(15) . . ?
N2 N1 N16 103.1(18) . . ?
C30 N21 C12 119(2) . 4_646 ?
C30 N21 Cu1 129.0(15) . . ?
C12 N21 Cu1 112.4(15) 4_646 . ?
N3 N6 C6 106.0(18) . . ?
N3 N6 Cu2 139.2(16) . . ?
C6 N6 Cu2 114.8(16) . . ?
C8 N14 N15 106(2) . . ?
N2 N23 C2 102.6(18) . . ?
N14 C8 N13 109(2) . . ?
N14 C8 C9 133(2) . . ?
N13 C8 C9 118(2) . . ?
N11 C7 C19 118(2) . . ?
N11 C7 C6 116(2) . . ?
C19 C7 C6 126(2) . . ?
C11 N7 C10 121(2) . . ?
C11 N7 Cu3 117.9(16) . . ?
C10 N7 Cu3 119.2(15) . . ?
N20 C19 C7 124(2) . . ?
C6 N9 N8 104(2) . . ?
N7 C11 C12 120(2) . . ?
C20 N11 C7 120(2) . . ?
C20 N11 Cu2 126.0(19) . . ?
C7 N11 Cu2 113.1(15) . . ?
W1 O19 W2 136.9(13) . . ?
N7 C10 C30 119(2) . 4_656 ?
W7 O15 W4 144.1(17) . . ?
N8 N3 N6 107.2(17) . . ?
N8 N3 Cu3 127.2(14) . . ?
N6 N3 Cu3 125.6(14) . . ?
N23 C2 N16 111(2) . . ?
N23 C2 C12 130(2) . 6_565 ?
N16 C2 C12 118.4(19) . 6_565 ?
N15 N12 N13 108(2) . . ?
N15 N12 Cu2 125.4(17) . . ?
N13 N12 Cu2 125.7(14) . . ?
P1 O11 O12 54.0(12) . 7_666 ?
P1 O11 W7 126.1(14) . . ?
O12 O11 W7 72.1(13) 7_666 . ?
P1 O11 W2 122.5(14) . 7_666 ?
O12 O11 W2 133.0(16) 7_666 7_666 ?
W7 O11 W2 93.4(9) . 7_666 ?
P1 O11 W4 121.4(14) . . ?
O12 O11 W4 132.3(16) 7_666 . ?
W7 O11 W4 92.9(9) . . ?
W2 O11 W4 91.7(9) 7_666 . ?
C2 N16 N1 108.1(17) . . ?
C2 N16 Cu1 115.1(15) . . ?
N1 N16 Cu1 133.2(16) . . ?
W5 O9 W7 140.7(12) 7_666 . ?
W4 O16 W5 137.9(14) . . ?
P1 O13 O12 53.6(12) . 7_666 ?
P1 O13 O10 53.9(12) . 7_666 ?
O12 O13 O10 91.8(17) 7_666 7_666 ?
P1 O13 W1 126.1(15) . . ?
O12 O13 W1 72.5(13) 7_666 . ?
O10 O13 W1 137.8(17) 7_666 . ?
P1 O13 W6 123.4(15) . . ?
O12 O13 W6 135.2(17) 7_666 . ?
O10 O13 W6 69.5(12) 7_666 . ?
W1 O13 W6 94.1(10) . . ?
P1 O13 W2 119.7(14) . . ?
O12 O13 W2 130.8(17) 7_666 . ?
O10 O13 W2 124.7(16) 7_666 . ?
W1 O13 W2 93.2(9) . . ?
W6 O13 W2 91.5(9) . . ?
N23 N2 N1 114.6(18) . . ?
N23 N2 Cu2 119.6(15) . . ?
N1 N2 Cu2 124.1(15) . . ?
W1 O1 W5 139.0(13) 7_666 . ?
W4 O2 W2 138.5(13) . 7_666 ?
C15 N4 C9 117(2) . . ?
C15 N4 Cu3 131(2) . . ?
C9 N4 Cu3 112.2(16) . . ?
W1 O14 W7 138.8(12) . . ?
N9 C6 N6 113(2) . . ?
N9 C6 C7 131(2) . . ?
N6 C6 C7 116(2) . . ?
N3 N8 N9 110.2(18) . . ?
N4 C9 C8 115(2) . . ?
N4 C9 C17 117(3) . . ?
C8 C9 C17 128(2) . . ?
N21 C12 C11 121(2) 4_656 . ?
N21 C12 C2 112.9(19) 4_656 6_566 ?
C11 C12 C2 126(2) . 6_566 ?
N12 N15 N14 109(2) . . ?
W6 O21 W1 145.4(16) . . ?
W2 O8 W7 138.6(17) 7_666 . ?
W6 O6 W5 141.4(15) . . ?
C17 N18 C16 116(3) . . ?
N18 C16 C15 121(3) . . ?
N18 C17 C9 125(3) . . ?
N4 C15 C16 123(3) . . ?
P1 O12 O10 58.5(13) . 7_666 ?
P1 O12 O11 57.6(13) . 7_666 ?
O10 O12 O11 93.6(18) 7_666 7_666 ?
P1 O12 O13 57.7(13) . 7_666 ?
O10 O12 O13 96.6(19) 7_666 7_666 ?
O11 O12 O13 93.2(18) 7_666 7_666 ?
P1 O12 W5 124.5(15) . . ?
O10 O12 W5 66.0(12) 7_666 . ?
O11 O12 W5 130.5(16) 7_666 . ?
O13 O12 W5 131.9(16) 7_666 . ?
P1 O12 W7 124.6(14) . 7_666 ?
O10 O12 W7 129.8(16) 7_666 7_666 ?
O11 O12 W7 67.0(12) 7_666 7_666 ?
O13 O12 W7 128.8(16) 7_666 7_666 ?
W5 O12 W7 91.4(9) . 7_666 ?
P1 O12 W1 124.0(15) . 7_666 ?
O10 O12 W1 131.8(16) 7_666 7_666 ?
O11 O12 W1 130.3(16) 7_666 7_666 ?
O13 O12 W1 66.2(13) 7_666 7_666 ?
W5 O12 W1 91.7(9) . 7_666 ?
W7 O12 W1 90.6(9) 7_666 7_666 ?
W6 O7 W4 139.1(13) . . ?
C19 N20 C21 117(2) . . ?
N20 C21 C20 121(2) . . ?
N11 C20 C21 120(3) . . ?
P1 O10 O12 55.1(12) . 7_666 ?
P1 O10 O13 54.8(12) . 7_666 ?
O12 O10 O13 92.8(17) 7_666 7_666 ?
P1 O10 W5 128.9(14) . 7_666 ?
O12 O10 W5 73.9(13) 7_666 7_666 ?
O13 O10 W5 137.5(16) 7_666 7_666 ?
P1 O10 W6 122.4(13) . 7_666 ?
O12 O10 W6 135.2(16) 7_666 7_666 ?
O13 O10 W6 67.6(12) 7_666 7_666 ?
W5 O10 W6 93.5(9) 7_666 7_666 ?
W6 O17 W2 138.1(13) . . ?
N21 C30 C10 120(2) . 4_646 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         3.837
_refine_diff_density_min         -3.794
_refine_diff_density_rms         0.495
_database_code_depnum_ccdc_archive 'CCDC 948524'
#######################################################################
#
#                 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_Compound3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 Cu4 Mo8 N14 O32, 2O'
_chemical_formula_sum            'C20 H28 Cu4 Mo8 N14 O34'
_chemical_formula_weight         2030.18

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.7704(5)
_cell_length_b                   11.2485(5)
_cell_length_c                   12.3945(5)
_cell_angle_alpha                63.892(5)
_cell_angle_beta                 66.121(4)
_cell_angle_gamma                73.689(7)
_cell_volume                     1223.26(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956.0
_exptl_absorpt_coefficient_mu    3.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9923
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         28.27
_reflns_number_total             6067
_reflns_number_gt                5091
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
The highest residual peak 1.88 eA-3 is close to the Mo4 and O7 positions, which is featureless, and should be due to the "series termination errors". Such high residual peak (1.88 eA-3 ) possiblly rusults in the "Ratio of Maximum / Minimum Residual Density ....  3.45" alert.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+2.9988P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5817
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Mo2 Mo 0.43439(3) 0.12369(3) 0.26758(3) 0.01963(7) Uani 1 1 d . . .
Mo4 Mo 0.60274(3) 0.19634(3) 0.52211(3) 0.02052(8) Uani 1 1 d . . .
Mo1 Mo 0.32982(3) 0.02345(3) 0.60202(3) 0.01674(7) Uani 1 1 d . . .
Mo3 Mo 0.36553(3) 0.34889(3) 0.39050(3) 0.02199(8) Uani 1 1 d . . .
Cu1 Cu 0.47357(4) 0.63385(4) 0.07783(4) 0.01818(10) Uani 1 1 d . . .
Cu2 Cu 0.13833(4) 0.68207(5) 0.22698(5) 0.02205(10) Uani 1 1 d . . .
O12 O 0.4881(3) 0.4370(3) 0.2600(3) 0.0294(6) Uani 1 1 d . . .
O1 O 0.5593(3) 0.2073(3) 0.1363(3) 0.0309(6) Uani 1 1 d . . .
O2 O 0.3458(3) 0.0801(3) 0.2072(3) 0.0338(7) Uani 1 1 d . . .
O6 O 0.5046(2) 0.1335(2) 0.4193(2) 0.0186(5) Uani 1 1 d . . .
N2 N 0.6344(3) 0.5453(3) -0.0212(3) 0.0159(5) Uani 1 1 d . . .
C3 C 0.8679(4) 0.7250(4) -0.0163(4) 0.0267(8) Uani 1 1 d . . .
H3 H 0.9543 0.6886 -0.0554 0.032 Uiso 1 1 calc R . .
O3 O 0.5516(2) -0.0469(2) 0.3248(2) 0.0179(5) Uani 1 1 d . . .
O10 O 0.2457(2) 0.1870(3) 0.5674(2) 0.0233(5) Uani 1 1 d . . .
N7 N 0.0791(3) 0.7911(3) 0.3307(3) 0.0225(6) Uani 1 1 d . . .
O4 O 0.3087(2) -0.0130(2) 0.4716(2) 0.0191(5) Uani 1 1 d . . .
N1 N 0.6267(3) 0.7253(3) 0.0587(3) 0.0198(6) Uani 1 1 d . . .
C5 C 0.6150(4) 0.8217(4) 0.0984(4) 0.0289(8) Uani 1 1 d . . .
H5 H 0.5289 0.8576 0.1388 0.035 Uiso 1 1 calc R . .
O1W O -0.0498(3) 0.6355(4) 0.3012(4) 0.0535(11) Uani 1 1 d . . .
C6 C 0.0807(4) 0.9223(4) 0.2708(4) 0.0306(9) Uani 1 1 d . . .
H6 H 0.1035 0.9584 0.1828 0.037 Uiso 1 1 calc R . .
O7 O 0.7189(3) 0.2808(3) 0.3839(3) 0.0320(6) Uani 1 1 d . . .
O5 O 0.3127(3) 0.2650(3) 0.3125(3) 0.0251(6) Uani 1 1 d . . .
N5 N 0.8566(3) 0.5179(3) -0.1178(3) 0.0262(7) Uani 1 1 d . . .
O8 O 0.4416(3) 0.3213(3) 0.5175(2) 0.0235(5) Uani 1 1 d . . .
O11 O 0.2261(3) 0.4644(3) 0.4138(3) 0.0330(7) Uani 1 1 d . . .
C2 C 0.7553(3) 0.5797(4) -0.0471(4) 0.0200(7) Uani 1 1 d . . .
O14 O 0.3230(2) 0.7206(3) 0.1713(2) 0.0213(5) Uani 1 1 d . . .
C1 C 0.7539(4) 0.6782(4) -0.0007(3) 0.0198(7) Uani 1 1 d . . .
C4 C 0.7317(5) 0.8689(4) 0.0797(4) 0.0350(10) Uani 1 1 d . . .
H4 H 0.7211 0.9366 0.1077 0.042 Uiso 1 1 calc R . .
O9 O 0.2188(3) -0.0687(3) 0.7375(3) 0.0289(6) Uani 1 1 d . . .
N3 N 0.6611(3) 0.4594(3) -0.0762(3) 0.0159(5) Uani 1 1 d . . .
N4 N 0.7929(3) 0.4429(3) -0.1332(3) 0.0208(6) Uani 1 1 d . . .
N6 N 0.8572(4) 0.8212(4) 0.0235(3) 0.0322(8) Uani 1 1 d . . .
C8 C 0.0154(3) 0.9555(4) 0.4645(3) 0.0205(7) Uani 1 1 d . . .
C9 C 0.0128(4) 0.8183(4) 0.5267(4) 0.0286(8) Uani 1 1 d . . .
H9 H -0.0110 0.7799 0.6148 0.034 Uiso 1 1 calc R . .
C10 C 0.0456(4) 0.7399(4) 0.4572(4) 0.0289(8) Uani 1 1 d . . .
H10 H 0.0444 0.6483 0.4996 0.035 Uiso 1 1 calc R . .
C7 C 0.0501(4) 1.0062(4) 0.3340(4) 0.0309(9) Uani 1 1 d . . .
H7 H 0.0526 1.0974 0.2888 0.037 Uiso 1 1 calc R . .
O13 O 0.6367(3) 0.2088(3) 0.6391(3) 0.0298(6) Uani 1 1 d . . .
O2W O 0.1115(3) 0.8517(3) 0.0331(3) 0.0369(7) Uani 1 1 d . . .
O3W O 0.7430(4) 0.5573(3) 0.2969(3) 0.0450(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo2 0.02323(15) 0.02063(15) 0.01468(15) -0.00625(11) -0.00778(12) -0.00036(12)
Mo4 0.02219(15) 0.02068(15) 0.02248(16) -0.00939(12) -0.00846(12) -0.00407(12)
Mo1 0.01325(13) 0.02161(15) 0.01506(14) -0.00925(11) -0.00217(11) -0.00140(10)
Mo3 0.02344(15) 0.02114(15) 0.01858(16) -0.00791(12) -0.00667(12) 0.00186(12)
Cu1 0.01415(18) 0.0221(2) 0.0233(2) -0.01675(18) -0.00167(16) -0.00241(16)
Cu2 0.01558(19) 0.0295(2) 0.0293(2) -0.0239(2) -0.00152(17) -0.00164(17)
O12 0.0327(14) 0.0272(14) 0.0230(14) -0.0050(11) -0.0089(12) -0.0036(11)
O1 0.0340(15) 0.0283(15) 0.0210(14) -0.0056(11) -0.0050(12) -0.0021(12)
O2 0.0417(16) 0.0363(16) 0.0305(16) -0.0105(13) -0.0208(14) -0.0049(13)
O6 0.0185(11) 0.0208(12) 0.0163(12) -0.0081(10) -0.0044(9) -0.0022(9)
N2 0.0169(13) 0.0167(13) 0.0206(14) -0.0132(11) -0.0055(11) -0.0016(10)
C3 0.0217(17) 0.034(2) 0.032(2) -0.0193(17) -0.0073(16) -0.0042(15)
O3 0.0191(11) 0.0194(12) 0.0151(12) -0.0082(9) -0.0041(9) -0.0015(9)
O10 0.0186(11) 0.0283(14) 0.0215(13) -0.0120(11) -0.0051(10) 0.0016(10)
N7 0.0181(13) 0.0292(16) 0.0269(17) -0.0212(14) -0.0034(12) -0.0004(12)
O4 0.0160(11) 0.0233(12) 0.0218(13) -0.0112(10) -0.0074(10) -0.0015(9)
N1 0.0213(14) 0.0200(14) 0.0215(15) -0.0110(12) -0.0056(12) -0.0038(11)
C5 0.033(2) 0.028(2) 0.028(2) -0.0195(17) -0.0002(17) -0.0072(16)
O1W 0.0229(14) 0.099(3) 0.066(2) -0.067(2) 0.0109(15) -0.0231(17)
C6 0.042(2) 0.031(2) 0.023(2) -0.0156(17) -0.0066(17) -0.0070(18)
O7 0.0342(15) 0.0296(15) 0.0302(16) -0.0105(12) -0.0046(13) -0.0108(12)
O5 0.0254(13) 0.0250(13) 0.0234(13) -0.0091(11) -0.0112(11) 0.0043(10)
N5 0.0165(13) 0.0348(18) 0.0392(19) -0.0280(16) -0.0057(13) -0.0018(13)
O8 0.0266(13) 0.0221(13) 0.0238(13) -0.0114(11) -0.0091(11) 0.0003(10)
O11 0.0334(15) 0.0297(15) 0.0322(16) -0.0156(13) -0.0101(13) 0.0075(12)
C2 0.0157(15) 0.0248(18) 0.0246(18) -0.0140(15) -0.0065(14) -0.0022(13)
O14 0.0161(11) 0.0268(13) 0.0275(14) -0.0212(11) -0.0026(10) -0.0002(10)
C1 0.0200(16) 0.0224(17) 0.0214(18) -0.0124(14) -0.0068(14) -0.0020(13)
C4 0.041(2) 0.037(2) 0.037(2) -0.027(2) -0.0011(19) -0.0163(19)
O9 0.0244(13) 0.0352(15) 0.0215(14) -0.0078(12) -0.0029(11) -0.0074(11)
N3 0.0162(12) 0.0181(14) 0.0175(14) -0.0124(11) -0.0046(11) 0.0001(11)
N4 0.0155(13) 0.0236(15) 0.0282(17) -0.0172(13) -0.0043(12) -0.0012(11)
N6 0.0346(18) 0.038(2) 0.0337(19) -0.0188(16) -0.0075(15) -0.0148(15)
C8 0.0143(14) 0.0269(18) 0.0252(19) -0.0181(15) -0.0040(13) 0.0005(13)
C9 0.036(2) 0.027(2) 0.027(2) -0.0162(17) -0.0077(17) -0.0032(16)
C10 0.036(2) 0.0236(19) 0.032(2) -0.0177(17) -0.0091(17) -0.0014(16)
C7 0.042(2) 0.0224(19) 0.029(2) -0.0155(16) -0.0065(18) -0.0029(17)
O13 0.0315(14) 0.0349(15) 0.0338(16) -0.0191(13) -0.0133(13) -0.0055(12)
O2W 0.0428(17) 0.0389(17) 0.0354(17) -0.0164(14) -0.0162(14) -0.0051(14)
O3W 0.050(2) 0.049(2) 0.0421(19) -0.0145(16) -0.0128(16) -0.0215(16)

_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
Mo2 O2 1.696(3) . ?
Mo2 O1 1.713(3) . ?
Mo2 O5 1.890(3) . ?
Mo2 O3 1.986(2) . ?
Mo2 O6 2.346(2) . ?
Mo2 O4 2.359(2) . ?
Mo4 O13 1.701(3) . ?
Mo4 O7 1.703(3) . ?
Mo4 O8 1.905(2) . ?
Mo4 O4 1.996(2) 2_656 ?
Mo4 O3 2.324(2) 2_656 ?
Mo4 O6 2.354(2) . ?
Mo1 O9 1.692(3) . ?
Mo1 O10 1.753(3) . ?
Mo1 O4 1.940(2) . ?
Mo1 O3 1.965(2) 2_656 ?
Mo1 O6 2.151(2) 2_656 ?
Mo1 O6 2.366(2) . ?
Mo3 O11 1.706(3) . ?
Mo3 O12 1.714(3) . ?
Mo3 O5 1.923(3) . ?
Mo3 O8 1.929(3) . ?
Mo3 O10 2.303(3) . ?
Mo3 O6 2.423(2) . ?
Cu1 O14 1.874(2) . ?
Cu1 N2 1.971(3) . ?
Cu1 N3 2.025(3) 2_665 ?
Cu1 N1 2.063(3) . ?
Cu1 O12 2.391(3) . ?
Cu2 O14 1.931(2) . ?
Cu2 N7 1.962(3) . ?
Cu2 O1W 1.972(3) . ?
Cu2 N4 2.008(3) 2_665 ?
Cu2 O2W 2.390(3) . ?
O6 Mo1 2.151(2) 2_656 ?
N2 N3 1.321(4) . ?
N2 C2 1.336(4) . ?
C3 N6 1.333(5) . ?
C3 C1 1.379(5) . ?
O3 Mo1 1.965(2) 2_656 ?
O3 Mo4 2.324(2) 2_656 ?
N7 C6 1.329(5) . ?
N7 C10 1.335(5) . ?
O4 Mo4 1.996(2) 2_656 ?
N1 C5 1.333(5) . ?
N1 C1 1.349(4) . ?
C5 C4 1.395(6) . ?
C6 C7 1.371(5) . ?
N5 C2 1.333(5) . ?
N5 N4 1.339(4) . ?
C2 C1 1.451(5) . ?
C4 N6 1.327(6) . ?
N3 N4 1.305(4) . ?
N3 Cu1 2.025(3) 2_665 ?
N4 Cu2 2.008(3) 2_665 ?
C8 C7 1.378(5) . ?
C8 C9 1.391(5) . ?
C8 C8 1.498(7) 2_576 ?
C9 C10 1.376(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo2 O1 103.99(15) . . ?
O2 Mo2 O5 101.76(13) . . ?
O1 Mo2 O5 101.77(13) . . ?
O2 Mo2 O3 100.79(12) . . ?
O1 Mo2 O3 97.25(12) . . ?
O5 Mo2 O3 145.85(11) . . ?
O2 Mo2 O6 159.08(12) . . ?
O1 Mo2 O6 96.73(12) . . ?
O5 Mo2 O6 76.39(10) . . ?
O3 Mo2 O6 73.40(9) . . ?
O2 Mo2 O4 87.94(12) . . ?
O1 Mo2 O4 165.02(11) . . ?
O5 Mo2 O4 84.27(10) . . ?
O3 Mo2 O4 71.24(9) . . ?
O6 Mo2 O4 71.14(8) . . ?
O13 Mo4 O7 105.32(14) . . ?
O13 Mo4 O8 100.24(13) . . ?
O7 Mo4 O8 100.94(13) . . ?
O13 Mo4 O4 102.63(12) . 2_656 ?
O7 Mo4 O4 96.84(12) . 2_656 ?
O8 Mo4 O4 146.04(11) . 2_656 ?
O13 Mo4 O3 89.70(12) . 2_656 ?
O7 Mo4 O3 163.11(12) . 2_656 ?
O8 Mo4 O3 83.54(10) . 2_656 ?
O4 Mo4 O3 71.88(9) 2_656 2_656 ?
O13 Mo4 O6 160.98(12) . . ?
O7 Mo4 O6 93.63(12) . . ?
O8 Mo4 O6 77.28(10) . . ?
O4 Mo4 O6 72.90(9) 2_656 . ?
O3 Mo4 O6 71.31(8) 2_656 . ?
O9 Mo1 O10 104.68(13) . . ?
O9 Mo1 O4 103.21(12) . . ?
O10 Mo1 O4 97.90(11) . . ?
O9 Mo1 O3 99.15(12) . 2_656 ?
O10 Mo1 O3 95.61(11) . 2_656 ?
O4 Mo1 O3 149.91(10) . 2_656 ?
O9 Mo1 O6 98.15(12) . 2_656 ?
O10 Mo1 O6 157.07(11) . 2_656 ?
O4 Mo1 O6 78.74(10) . 2_656 ?
O3 Mo1 O6 78.37(10) 2_656 2_656 ?
O9 Mo1 O6 173.61(11) . . ?
O10 Mo1 O6 81.14(10) . . ?
O4 Mo1 O6 78.26(9) . . ?
O3 Mo1 O6 77.43(9) 2_656 . ?
O6 Mo1 O6 75.95(10) 2_656 . ?
O11 Mo3 O12 105.05(14) . . ?
O11 Mo3 O5 100.77(13) . . ?
O12 Mo3 O5 99.14(13) . . ?
O11 Mo3 O8 103.14(13) . . ?
O12 Mo3 O8 97.78(13) . . ?
O5 Mo3 O8 145.86(11) . . ?
O11 Mo3 O10 89.41(12) . . ?
O12 Mo3 O10 165.47(11) . . ?
O5 Mo3 O10 79.22(10) . . ?
O8 Mo3 O10 77.03(10) . . ?
O11 Mo3 O6 159.47(12) . . ?
O12 Mo3 O6 95.42(11) . . ?
O5 Mo3 O6 73.92(9) . . ?
O8 Mo3 O6 75.14(10) . . ?
O10 Mo3 O6 70.19(8) . . ?
O14 Cu1 N2 178.79(11) . . ?
O14 Cu1 N3 87.34(11) . 2_665 ?
N2 Cu1 N3 93.82(11) . 2_665 ?
O14 Cu1 N1 99.08(11) . . ?
N2 Cu1 N1 79.74(12) . . ?
N3 Cu1 N1 172.83(12) 2_665 . ?
O14 Cu1 O12 94.06(11) . . ?
N2 Cu1 O12 86.40(11) . . ?
N3 Cu1 O12 83.40(11) 2_665 . ?
N1 Cu1 O12 99.21(11) . . ?
O14 Cu2 N7 88.94(11) . . ?
O14 Cu2 O1W 174.35(14) . . ?
N7 Cu2 O1W 87.99(13) . . ?
O14 Cu2 N4 89.50(11) . 2_665 ?
N7 Cu2 N4 174.47(13) . 2_665 ?
O1W Cu2 N4 93.11(13) . 2_665 ?
O14 Cu2 O2W 89.36(11) . . ?
N7 Cu2 O2W 99.26(12) . . ?
O1W Cu2 O2W 95.81(15) . . ?
N4 Cu2 O2W 86.03(12) 2_665 . ?
Mo3 O12 Cu1 132.22(15) . . ?
Mo1 O6 Mo2 91.57(9) 2_656 . ?
Mo1 O6 Mo4 91.54(8) 2_656 . ?
Mo2 O6 Mo4 163.63(12) . . ?
Mo1 O6 Mo1 104.05(10) 2_656 . ?
Mo2 O6 Mo1 97.47(9) . . ?
Mo4 O6 Mo1 97.35(9) . . ?
Mo1 O6 Mo3 163.55(12) 2_656 . ?
Mo2 O6 Mo3 86.66(8) . . ?
Mo4 O6 Mo3 85.81(8) . . ?
Mo1 O6 Mo3 92.40(8) . . ?
N3 N2 C2 105.7(3) . . ?
N3 N2 Cu1 138.4(2) . . ?
C2 N2 Cu1 115.8(2) . . ?
N6 C3 C1 121.6(4) . . ?
Mo1 O3 Mo2 109.46(12) 2_656 . ?
Mo1 O3 Mo4 111.19(10) 2_656 2_656 ?
Mo2 O3 Mo4 104.27(10) . 2_656 ?
Mo1 O10 Mo3 116.25(12) . . ?
C6 N7 C10 118.5(3) . . ?
C6 N7 Cu2 117.9(3) . . ?
C10 N7 Cu2 123.5(3) . . ?
Mo1 O4 Mo4 110.36(11) . 2_656 ?
Mo1 O4 Mo2 110.55(11) . . ?
Mo4 O4 Mo2 102.70(10) 2_656 . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Cu1 128.4(3) . . ?
C1 N1 Cu1 114.2(2) . . ?
N1 C5 C4 120.2(4) . . ?
N7 C6 C7 122.4(4) . . ?
Mo2 O5 Mo3 118.26(13) . . ?
C2 N5 N4 103.7(3) . . ?
Mo4 O8 Mo3 116.07(13) . . ?
N5 C2 N2 111.2(3) . . ?
N5 C2 C1 131.9(3) . . ?
N2 C2 C1 116.9(3) . . ?
Cu1 O14 Cu2 122.51(13) . . ?
N1 C1 C3 121.3(3) . . ?
N1 C1 C2 113.2(3) . . ?
C3 C1 C2 125.4(3) . . ?
N6 C4 C5 122.6(4) . . ?
N4 N3 N2 108.7(3) . . ?
N4 N3 Cu1 123.6(2) . 2_665 ?
N2 N3 Cu1 127.8(2) . 2_665 ?
N3 N4 N5 110.7(3) . . ?
N3 N4 Cu2 116.9(2) . 2_665 ?
N5 N4 Cu2 132.3(2) . 2_665 ?
C4 N6 C3 116.8(3) . . ?
C7 C8 C9 117.3(3) . . ?
C7 C8 C8 121.1(4) . 2_576 ?
C9 C8 C8 121.6(4) . 2_576 ?
C10 C9 C8 119.6(4) . . ?
N7 C10 C9 122.2(4) . . ?
C6 C7 C8 120.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         2.182
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 948525'