# Electronic Supplementary Material (ESI) for RSC Advances.
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_y

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H48 Cu2 N20 O62 P2 W18, O'
_chemical_formula_sum            'C48 H50 Cu2 N20 O63 P2 W18'
_chemical_formula_weight         5413.36

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           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n '

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

_cell_length_a                   22.959(5)
_cell_length_b                   20.190(5)
_cell_length_c                   21.181(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     9818(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7115
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9584
_exptl_absorpt_coefficient_mu    21.552
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_T_max  0.009
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            48560
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.05
_reflns_number_total             17388
_reflns_number_gt                12509
_reflns_threshold_expression     >2sigma(I)

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

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

During the refinement, the commands 'twin' and 'basf' were used to eliminate the influence possiblely from twinning. The commands 'isor' were used to restrain the non-H atoms (P1 P2 O2 O3 O7 O8 O9 O10 O11 O12 O13 O14 O15 O17 O18 O19 O21 O23 O24 O25 O26 O27 O28 O29 O30 O31 O32  O33 O34 O35 O36 O37 O38 O39 O40 O41 O42 O43 O44 O45 O46 O47 O50 O51 O52 O53 O55 O56 O57 O58 O59 C2 C4 C6 C8 C9 C11 C12 C13 C15 C16 C17 C18 C19 C22 C23 C24 C26 C28 C29 C30 C34 C33 C36 C37 C40 C41 C42 C44 C47 N3 N4 N6 N7 N8 N9 N10 N11 N14 N15N16 N17 N18 N19) with ADP or NPD problems; the commands 'simu' were used to restrain all C and N atoms; 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/[σ²(Fo²)+(0.0527P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         15258
_refine_ls_number_parameters     1362
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.12772(4) -0.07750(4) 0.77835(5) 0.0139(2) Uani 1 1 d . . .
W2 W 0.28383(4) 0.08959(4) 0.84704(5) 0.0133(2) Uani 1 1 d . . .
W3 W 0.11310(4) -0.08642(4) 0.62113(5) 0.0125(2) Uani 1 1 d . . .
W4 W 0.25622(4) 0.09234(5) 0.51794(5) 0.0174(2) Uani 1 1 d . . .
W5 W 0.19805(4) -0.24114(5) 0.61302(5) 0.0238(2) Uani 1 1 d . . .
W6 W 0.12460(4) 0.09851(4) 0.61658(5) 0.0137(2) Uani 1 1 d . . .
W7 W 0.38861(4) 0.07418(5) 0.58353(5) 0.0186(2) Uani 1 1 d . . .
W8 W 0.13990(4) 0.10791(4) 0.77428(5) 0.0152(2) Uani 1 1 d . . .
W9 W 0.27271(4) -0.09473(5) 0.85065(5) 0.0136(2) Uani 1 1 d . . .
W10 W 0.37569(4) -0.11108(5) 0.58713(5) 0.0183(2) Uani 1 1 d . . .
W11 W 0.24398(4) -0.09304(4) 0.52118(5) 0.0147(2) Uani 1 1 d . . .
W12 W 0.22270(5) 0.24413(5) 0.60673(6) 0.0268(3) Uani 1 1 d . . .
W13 W 0.32881(5) -0.25119(4) 0.68578(6) 0.0259(3) Uani 1 1 d . . .
W14 W 0.39140(4) -0.09943(4) 0.75947(5) 0.0159(2) Uani 1 1 d . . .
W15 W 0.40281(4) 0.08574(5) 0.75560(5) 0.0170(2) Uani 1 1 d . . .
W16 W 0.35911(5) 0.23397(5) 0.66530(6) 0.0288(3) Uani 1 1 d . . .
W17 W 0.24396(4) 0.24624(5) 0.76419(6) 0.0252(2) Uani 1 1 d . . .
W18 W 0.20476(4) -0.23933(5) 0.77179(6) 0.0262(3) Uani 1 1 d . . .
N1 N -0.1407(8) -0.7661(10) 0.9189(10) 0.028(3) Uani 1 1 d U . .
N2 N -0.2943(10) -0.7193(11) 0.9610(11) 0.036(4) Uani 1 1 d U . .
N3 N -0.0463(8) -0.9041(10) 0.7458(10) 0.025(3) Uani 1 1 d U . .
N4 N -0.0642(9) -0.7960(10) 0.8592(10) 0.028(3) Uani 1 1 d U . .
N5 N -0.3365(9) -1.0023(10) 0.5396(12) 0.037(5) Uani 1 1 d U . .
N6 N -0.3638(9) -0.6664(11) 1.0040(12) 0.036(4) Uani 1 1 d U . .
N7 N -0.0648(8) -0.8293(9) 0.9158(10) 0.024(3) Uani 1 1 d U . .
N8 N -0.0670(9) -1.0092(10) 0.7295(11) 0.027(4) Uani 1 1 d U . .
N9 N -0.1151(8) -0.9741(10) 0.7370(10) 0.025(4) Uani 1 1 d U . .
N10 N 0.0497(9) -0.3397(10) 0.6846(13) 0.040(5) Uani 1 1 d U . .
N12 N -0.4082(10) -1.0311(12) 0.4742(13) 0.046(5) Uani 1 1 d U . .
N13 N -0.1589(10) -1.2371(10) 0.8667(11) 0.035(5) Uani 1 1 d U . .
N14 N -0.1136(8) -1.1464(9) 0.9053(10) 0.023(4) Uani 1 1 d U . .
N15 N 0.0242(10) -0.2399(12) 0.7031(13) 0.052(5) Uani 1 1 d U . .
N20 N -0.3894(10) -0.7083(12) 0.9653(12) 0.044(4) Uani 1 1 d U . .
Cu1 Cu -0.21759(14) -0.74104(17) 0.93759(18) 0.0339(9) Uani 1 1 d . . .
Cu2 Cu -0.01008(15) -0.81908(17) 0.7601(3) 0.0711(16) Uani 1 1 d . . .
P1 P 0.2533(2) -0.0992(2) 0.6860(3) 0.0026(11) Uani 1 1 d U . .
P2 P 0.2662(2) 0.0963(2) 0.6822(3) 0.0030(11) Uani 1 1 d U . .
O1 O 0.4602(6) -0.1205(8) 0.7824(9) 0.027(4) Uani 1 1 d U . .
O1W O -0.0291(8) -0.1436(10) 0.7748(14) 0.073(8) Uani 1 1 d . . .
O2 O 0.2262(6) -0.1115(7) 0.4449(8) 0.016(3) Uani 1 1 d U . .
O3 O 0.2421(7) 0.1078(8) 0.4393(8) 0.022(4) Uani 1 1 d U . .
O4 O 0.1799(7) -0.2927(7) 0.8259(8) 0.023(4) Uani 1 1 d . . .
O5 O 0.4739(6) 0.0926(7) 0.7754(9) 0.026(4) Uani 1 1 d U . .
O6 O 0.0753(6) -0.0899(8) 0.8343(8) 0.023(4) Uani 1 1 d . . .
O7 O 0.3885(6) 0.1732(7) 0.7271(7) 0.013(3) Uani 1 1 d U . .
O8 O 0.1911(6) -0.0712(6) 0.6917(7) 0.009(3) Uani 1 1 d U . .
O9 O 0.4539(6) 0.0826(8) 0.5502(8) 0.021(4) Uani 1 1 d U . .
O10 O 0.1235(5) 0.0131(6) 0.7694(7) 0.008(3) Uani 1 1 d U . .
O11 O 0.3784(7) -0.3125(8) 0.6846(9) 0.031(4) Uani 1 1 d U . .
O12 O 0.1606(6) 0.1878(7) 0.6171(8) 0.017(3) Uani 1 1 d U . .
O13 O 0.0879(6) 0.1273(7) 0.8259(8) 0.018(4) Uani 1 1 d U . .
O14 O 0.0649(6) 0.1172(7) 0.5728(8) 0.020(4) Uani 1 1 d U . .
O15 O 0.3650(6) 0.0988(7) 0.8352(7) 0.018(4) Uani 1 1 d U . .
O16 O 0.2258(7) 0.3069(8) 0.8144(8) 0.025(4) Uani 1 1 d . . .
O17 O 0.0823(6) -0.0920(6) 0.7067(7) 0.007(3) Uani 1 1 d U . .
O18 O 0.2121(6) 0.2839(7) 0.6865(8) 0.025(4) Uani 1 1 d U . .
O19 O 0.3988(6) -0.0918(7) 0.6708(8) 0.019(4) Uani 1 1 d U . .
O20 O 0.3776(6) 0.1681(7) 0.6078(7) 0.017(4) Uani 1 1 d . . .
O21 O 0.3193(6) 0.2743(8) 0.7350(7) 0.019(4) Uani 1 1 d U . .
O22 O 0.4398(6) -0.1279(8) 0.5488(9) 0.029(5) Uani 1 1 d . . .
O23 O 0.2594(6) -0.0042(7) 0.5106(8) 0.018(4) Uani 1 1 d U . .
O24 O 0.1952(6) -0.0692(7) 0.8282(7) 0.008(3) Uani 1 1 d U . .
O25 O 0.2796(6) -0.2822(7) 0.7498(8) 0.021(4) Uani 1 1 d U . .
O26 O 0.2673(6) -0.1090(7) 0.9283(7) 0.014(3) Uani 1 1 d U . .
O27 O 0.2303(6) -0.1833(7) 0.5549(7) 0.011(3) Uani 1 1 d U . .
O28 O 0.1695(6) -0.0741(7) 0.5597(7) 0.014(3) Uani 1 1 d U . .
O29 O 0.3543(6) -0.1977(7) 0.6177(7) 0.016(3) Uani 1 1 d U . .
O30 O 0.2714(6) 0.1752(6) 0.6786(7) 0.006(3) Uani 1 1 d U . .
O31 O 0.1381(6) -0.1772(6) 0.6233(8) 0.015(3) Uani 1 1 d U . .
O32 O 0.1756(5) 0.1905(6) 0.7666(7) 0.011(3) Uani 1 1 d U . .
O33 O 0.2902(6) -0.0029(6) 0.8503(7) 0.009(3) Uani 1 1 d U . .
O34 O 0.2042(6) 0.0831(7) 0.8221(7) 0.007(3) Uani 1 1 d U . .
O35 O 0.1091(6) 0.0074(7) 0.6266(9) 0.022(4) Uani 1 1 d U . .
O36 O 0.3957(6) -0.0087(6) 0.7696(8) 0.014(3) Uani 1 1 d U . .
O37 O 0.3646(6) -0.1905(7) 0.7368(7) 0.010(3) Uani 1 1 d U . .
O38 O 0.2798(6) 0.1055(7) 0.9252(8) 0.018(4) Uani 1 1 d U . .
O39 O 0.0949(6) 0.1175(6) 0.6994(7) 0.011(3) Uani 1 1 d U . .
O40 O 0.3247(6) -0.1171(7) 0.5188(7) 0.011(3) Uani 1 1 d U . .
O41 O 0.2532(6) -0.1815(7) 0.8232(7) 0.008(3) Uani 1 1 d U . .
O42 O 0.3379(6) 0.0947(7) 0.5139(7) 0.013(3) Uani 1 1 d U . .
O43 O 0.1754(6) -0.2759(7) 0.6944(8) 0.018(4) Uani 1 1 d U . .
O44 O 0.1500(5) -0.1712(6) 0.7733(7) 0.006(3) Uani 1 1 d U . .
O45 O 0.2022(6) 0.0800(6) 0.6881(8) 0.014(3) Uani 1 1 d U . .
O46 O 0.3529(6) -0.1121(6) 0.8395(7) 0.008(3) Uani 1 1 d U . .
O47 O 0.3024(6) 0.0725(7) 0.7390(7) 0.009(3) Uani 1 1 d U . .
O48 O 0.3791(6) -0.0150(7) 0.5703(8) 0.015(4) Uani 1 1 d . . .
O49 O 0.1812(6) 0.0805(7) 0.5542(8) 0.016(4) Uani 1 1 d . . .
O50 O 0.2754(6) 0.1809(7) 0.8172(7) 0.010(3) Uani 1 1 d U . .
O51 O 0.2909(5) -0.0788(7) 0.7423(7) 0.009(3) Uani 1 1 d U . .
O52 O 0.4077(6) 0.0652(7) 0.6694(7) 0.013(3) Uani 1 1 d U . .
O53 O 0.2818(5) -0.0818(6) 0.6223(7) 0.008(3) Uani 1 1 d U . .
O54 O 0.2713(7) -0.2848(7) 0.6260(8) 0.022(4) Uani 1 1 d . . .
O55 O 0.2919(5) 0.0698(6) 0.6194(7) 0.006(3) Uani 1 1 d U . .
O56 O 0.2478(6) -0.1771(6) 0.6856(7) 0.008(3) Uani 1 1 d U . .
O57 O 0.3037(6) 0.2763(7) 0.6102(7) 0.012(3) Uani 1 1 d U . .
O58 O 0.0522(6) -0.0994(7) 0.5773(7) 0.015(4) Uani 1 1 d U . .
O59 O 0.1654(6) -0.2984(7) 0.5653(7) 0.015(3) Uani 1 1 d U . .
O60 O 0.1949(7) 0.3045(8) 0.5584(8) 0.028(4) Uani 1 1 d . . .
O61 O 0.2538(6) 0.1807(7) 0.5452(7) 0.017(4) Uani 1 1 d . . .
O62 O 0.4155(7) 0.2892(8) 0.6570(9) 0.034(5) Uani 1 1 d . . .
C1 C -0.1449(11) -1.1716(12) 0.8585(13) 0.032(3) Uani 1 1 d U . .
H1A H -0.1562 -1.1472 0.8234 0.039 Uiso 1 1 calc R . .
C3 C 0.1026(12) -0.5380(14) 0.7077(15) 0.043(3) Uani 1 1 d U . .
C4 C -0.0500(10) -0.9534(12) 0.9169(13) 0.027(3) Uani 1 1 d U . .
C5 C -0.0306(11) -1.0656(12) 0.9163(13) 0.029(3) Uani 1 1 d U . .
H5A H -0.0038 -1.1001 0.9194 0.035 Uiso 1 1 calc R . .
C6 C -0.0923(11) -1.0787(12) 0.9055(13) 0.029(3) Uani 1 1 d U . .
C7 C -0.2547(10) -0.9518(13) 0.5924(13) 0.032(3) Uani 1 1 d U . .
H7A H -0.2581 -0.9150 0.5663 0.038 Uiso 1 1 calc R . .
C9 C 0.1250(12) -0.4892(14) 0.7447(16) 0.043(3) Uani 1 1 d U . .
H9A H 0.1515 -0.4996 0.7764 0.052 Uiso 1 1 calc R . .
C10 C -0.1064(11) -0.9656(13) 0.9017(13) 0.029(2) Uani 1 1 d U . .
H10A H -0.1312 -0.9304 0.8930 0.034 Uiso 1 1 calc R . .
C11 C 0.0413(12) -0.2955(15) 0.7287(15) 0.043(3) Uani 1 1 d U . .
H11A H 0.0467 -0.3025 0.7717 0.052 Uiso 1 1 calc R . .
C12 C -0.1262(12) -1.0258(12) 0.8993(13) 0.029(2) Uani 1 1 d U . .
H12A H -0.1659 -1.0322 0.8930 0.035 Uiso 1 1 calc R . .
C13 C -0.0267(11) -0.9610(12) 0.7334(12) 0.026(4) Uani 1 1 d U . .
H13A H 0.0128 -0.9691 0.7275 0.031 Uiso 1 1 calc R . .
C14 C -0.2145(11) -0.9542(13) 0.6391(13) 0.032(3) Uani 1 1 d U . .
H14A H -0.1895 -0.9183 0.6437 0.039 Uiso 1 1 calc R . .
C15 C -0.4256(13) -0.4406(16) 1.0559(16) 0.049(3) Uani 1 1 d U . .
H15A H -0.4484 -0.4127 1.0805 0.058 Uiso 1 1 calc R . .
C19 C -0.2873(11) -1.0595(13) 0.6200(14) 0.031(3) Uani 1 1 d U . .
H19A H -0.3114 -1.0954 0.6110 0.038 Uiso 1 1 calc R . .
C20 C -0.3650(11) -1.0556(14) 0.5169(14) 0.034(3) Uani 1 1 d U . .
H20A H -0.3579 -1.0997 0.5270 0.040 Uiso 1 1 calc R . .
C21 C -0.1299(11) -1.2489(14) 0.9254(13) 0.033(3) Uani 1 1 d U . .
H21A H -0.1286 -1.2890 0.9469 0.040 Uiso 1 1 calc R . .
C22 C -0.2905(11) -1.0058(12) 0.5853(15) 0.032(3) Uani 1 1 d U . .
C23 C -0.0229(10) -0.8815(12) 0.9292(12) 0.026(3) Uani 1 1 d U . .
H23A H -0.0106 -0.8783 0.9729 0.031 Uiso 1 1 calc R . .
H23B H 0.0112 -0.8756 0.9028 0.031 Uiso 1 1 calc R . .
C24 C -0.1110(10) -0.7594(12) 0.8625(12) 0.026(4) Uani 1 1 d U . .
H24A H -0.1232 -0.7316 0.8300 0.031 Uiso 1 1 calc R . .
C25 C -0.0143(12) -1.0043(13) 0.9215(13) 0.028(3) Uani 1 1 d U . .
H25A H 0.0249 -0.9957 0.9290 0.034 Uiso 1 1 calc R . .
C26 C -0.1091(10) -0.8102(12) 0.9481(13) 0.025(3) Uani 1 1 d U . .
H26A H -0.1178 -0.8262 0.9882 0.030 Uiso 1 1 calc R . .
C27 C -0.3626(11) -0.9442(14) 0.5169(14) 0.035(3) Uani 1 1 d U . .
H27A H -0.3523 -0.9008 0.5266 0.042 Uiso 1 1 calc R . .
C28 C -0.1056(11) -1.1935(12) 0.9437(14) 0.031(3) Uani 1 1 d U . .
H28A H -0.0847 -1.1892 0.9811 0.038 Uiso 1 1 calc R . .
C29 C -0.4042(12) -0.9635(14) 0.4793(14) 0.037(4) Uani 1 1 d U . .
H29A H -0.4287 -0.9344 0.4580 0.045 Uiso 1 1 calc R . .
C30 C -0.3457(13) -0.7412(15) 0.9438(15) 0.045(4) Uani 1 1 d U . .
H30A H -0.3502 -0.7780 0.9178 0.054 Uiso 1 1 calc R . .
C31 C -0.3970(13) -0.5494(16) 1.0322(16) 0.047(3) Uani 1 1 d U . .
C32 C 0.0666(12) -0.4064(13) 0.6921(16) 0.042(3) Uani 1 1 d U . .
C33 C -0.3979(13) -0.6238(14) 1.0468(15) 0.047(3) Uani 1 1 d U . .
H33A H -0.3835 -0.6302 1.0894 0.056 Uiso 1 1 calc R . .
H33B H -0.4381 -0.6386 1.0460 0.056 Uiso 1 1 calc R . .
C34 C -0.1706(11) -1.0067(13) 0.7367(13) 0.031(3) Uani 1 1 d U . .
H34A H -0.1934 -0.9872 0.7705 0.037 Uiso 1 1 calc R . .
H34B H -0.1636 -1.0524 0.7485 0.037 Uiso 1 1 calc R . .
C35 C -0.3929(13) -0.4130(16) 1.0077(16) 0.048(3) Uani 1 1 d U . .
C36 C 0.0608(12) -0.5221(14) 0.6614(16) 0.043(3) Uani 1 1 d U . .
H36A H 0.0471 -0.5544 0.6339 0.052 Uiso 1 1 calc R . .
C37 C -0.2468(10) -1.0633(12) 0.6721(13) 0.031(3) Uani 1 1 d U . .
H37A H -0.2459 -1.1000 0.6986 0.037 Uiso 1 1 calc R . .
C38 C -0.2080(11) -1.0083(12) 0.6812(14) 0.031(3) Uani 1 1 d U . .
C39 C 0.0335(12) -0.3095(14) 0.6291(16) 0.044(3) Uani 1 1 d U . .
H39A H 0.0354 -0.3292 0.5895 0.052 Uiso 1 1 calc R . .
C40 C -0.1027(11) -0.9117(13) 0.7480(13) 0.029(3) Uani 1 1 d U . .
H40A H -0.1297 -0.8784 0.7560 0.035 Uiso 1 1 calc R . .
C41 C -0.3670(13) -0.4578(15) 0.9713(15) 0.048(3) Uani 1 1 d U . .
H41A H -0.3480 -0.4409 0.9360 0.057 Uiso 1 1 calc R . .
C42 C -0.3642(13) -0.5257(15) 0.9782(15) 0.046(3) Uani 1 1 d U . .
H42A H -0.3436 -0.5533 0.9512 0.056 Uiso 1 1 calc R . .
C43 C -0.3104(12) -0.6743(15) 0.9993(15) 0.044(4) Uani 1 1 d U . .
H43A H -0.2839 -0.6490 1.0222 0.052 Uiso 1 1 calc R . .
C44 C -0.4261(13) -0.5073(14) 1.0692(16) 0.047(3) Uani 1 1 d U . .
H44A H -0.4467 -0.5230 1.1039 0.057 Uiso 1 1 calc R . .
C45 C 0.0406(12) -0.4582(14) 0.6575(15) 0.043(3) Uani 1 1 d U . .
H45A H 0.0090 -0.4489 0.6315 0.052 Uiso 1 1 calc R . .
C46 C 0.1081(12) -0.4222(15) 0.7351(15) 0.043(3) Uani 1 1 d U . .
H46A H 0.1257 -0.3888 0.7586 0.052 Uiso 1 1 calc R . .
C47 C 0.0144(13) -0.2466(15) 0.6405(15) 0.045(4) Uani 1 1 d U . .
H47A H -0.0014 -0.2161 0.6123 0.054 Uiso 1 1 calc R . .
C48 C 0.1272(12) -0.6045(13) 0.7144(16) 0.046(3) Uani 1 1 d U . .
H48A H 0.1501 -0.6131 0.6769 0.055 Uiso 1 1 calc R . .
H48B H 0.1542 -0.6030 0.7496 0.055 Uiso 1 1 calc R . .
N16 N 0.0351(7) -0.7404(9) 0.7513(10) 0.043(4) Uani 1 1 d GU . .
C8 C 0.0570(8) -0.7093(9) 0.7030(9) 0.053(4) Uani 1 1 d GU . .
H8A H 0.0504 -0.7194 0.6607 0.064 Uiso 1 1 calc R . .
N11 N 0.0899(7) -0.6617(9) 0.7242(10) 0.043(4) Uani 1 1 d GU . .
N19 N 0.0882(8) -0.6633(9) 0.7856(10) 0.057(4) Uani 1 1 d GU . .
C2 C 0.0543(9) -0.7119(10) 0.8023(9) 0.055(4) Uani 1 1 d GU . .
H2A H 0.0454 -0.7242 0.8435 0.066 Uiso 1 1 calc R . .
C16 C -0.3540(8) -0.3136(10) 0.9688(11) 0.051(3) Uani 1 1 d GU . .
H16A H -0.3179 -0.3307 0.9573 0.061 Uiso 1 1 calc R . .
N17 N -0.3957(9) -0.3460(9) 0.9975(10) 0.051(6) Uani 1 1 d GU . .
C18 C -0.4395(8) -0.3053(10) 1.0056(10) 0.051(3) Uani 1 1 d GU . .
H18A H -0.4748 -0.3154 1.0248 0.061 Uiso 1 1 calc R . .
C17 C -0.4248(9) -0.2477(10) 0.9820(11) 0.053(4) Uani 1 1 d GU . .
H17A H -0.4478 -0.2098 0.9815 0.063 Uiso 1 1 calc R . .
N18 N -0.3719(9) -0.2528(10) 0.9592(11) 0.066(6) Uani 1 1 d GU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O6 1.707(17) . ?
W1 O10 1.841(12) . ?
W1 O17 1.865(14) . ?
W1 O24 1.883(13) . ?
W1 O44 1.962(12) . ?
W1 O8 2.345(14) . ?
W2 O38 1.689(16) . ?
W2 O33 1.873(13) . ?
W2 O15 1.889(14) . ?
W2 O34 1.907(13) . ?
W2 O50 1.959(14) . ?
W2 O47 2.354(14) . ?
W3 O58 1.699(14) . ?
W3 O28 1.853(15) . ?
W3 O35 1.900(15) . ?
W3 O31 1.921(13) . ?
W3 O17 1.949(14) . ?
W3 O8 2.354(14) . ?
W4 O3 1.725(17) . ?
W4 O61 1.876(15) . ?
W4 O42 1.878(14) . ?
W4 O49 1.901(15) . ?
W4 O23 1.957(14) . ?
W4 O55 2.343(14) . ?
W5 O59 1.709(14) . ?
W5 O27 1.850(15) . ?
W5 O31 1.900(14) . ?
W5 O54 1.918(16) . ?
W5 O43 1.933(16) . ?
W5 O56 2.311(14) . ?
W6 O14 1.698(15) . ?
W6 O49 1.888(16) . ?
W6 O35 1.885(15) . ?
W6 O39 1.921(15) . ?
W6 O12 1.983(14) . ?
W6 O45 2.368(15) . ?
W7 O9 1.665(15) . ?
W7 O48 1.834(13) . ?
W7 O52 1.880(16) . ?
W7 O42 1.925(15) . ?
W7 O20 1.982(15) . ?
W7 O55 2.348(13) . ?
W8 O13 1.665(15) . ?
W8 O34 1.860(13) . ?
W8 O32 1.864(13) . ?
W8 O39 1.902(14) . ?
W8 O10 1.954(12) . ?
W8 O45 2.387(15) . ?
W9 O26 1.673(15) . ?
W9 O46 1.888(13) . ?
W9 O33 1.898(13) . ?
W9 O41 1.899(14) . ?
W9 O24 1.913(13) . ?
W9 O51 2.354(15) . ?
W10 O22 1.715(16) . ?
W10 O40 1.866(14) . ?
W10 O19 1.890(16) . ?
W10 O29 1.929(15) . ?
W10 O48 1.975(13) . ?
W10 O53 2.356(13) . ?
W11 O2 1.707(16) . ?
W11 O23 1.842(14) . ?
W11 O40 1.917(13) . ?
W11 O28 1.932(14) . ?
W11 O27 1.983(14) . ?
W11 O53 2.323(14) . ?
W12 O60 1.714(16) . ?
W12 O12 1.836(14) . ?
W12 O18 1.886(17) . ?
W12 O61 1.961(15) . ?
W12 O57 1.972(13) . ?
W12 O30 2.345(14) . ?
W13 O11 1.682(16) . ?
W13 O37 1.829(14) . ?
W13 O25 1.872(16) . ?
W13 O29 1.894(16) . ?
W13 O54 1.951(16) . ?
W13 O56 2.388(13) . ?
W14 O1 1.705(15) . ?
W14 O36 1.848(13) . ?
W14 O19 1.893(17) . ?
W14 O46 1.929(14) . ?
W14 O37 1.998(14) . ?
W14 O51 2.373(13) . ?
W15 O5 1.690(14) . ?
W15 O52 1.876(16) . ?
W15 O7 1.895(15) . ?
W15 O15 1.914(15) . ?
W15 O36 1.936(13) . ?
W15 O47 2.347(13) . ?
W16 O62 1.717(16) . ?
W16 O20 1.851(16) . ?
W16 O21 1.917(15) . ?
W16 O7 1.916(15) . ?
W16 O57 1.925(14) . ?
W16 O30 2.354(13) . ?
W17 O16 1.675(16) . ?
W17 O50 1.877(14) . ?
W17 O21 1.922(14) . ?
W17 O32 1.933(12) . ?
W17 O18 1.956(17) . ?
W17 O30 2.396(14) . ?
W18 O4 1.674(16) . ?
W18 O44 1.864(12) . ?
W18 O43 1.920(16) . ?
W18 O41 1.945(14) . ?
W18 O25 1.980(15) . ?
W18 O56 2.426(14) . ?
N1 C26 1.30(3) . ?
N1 C24 1.38(3) . ?
N1 Cu1 1.88(2) . ?
N2 C43 1.27(3) . ?
N2 C30 1.31(3) . ?
N2 Cu1 1.88(2) . ?
N3 C13 1.26(3) . ?
N3 C40 1.30(3) . ?
N3 Cu2 1.932(19) . ?
N4 C24 1.31(3) . ?
N4 N7 1.37(3) . ?
N4 Cu2 2.48(2) . ?
N5 C20 1.35(3) . ?
N5 C27 1.40(3) . ?
N5 C22 1.44(3) . ?
N6 C43 1.24(3) . ?
N6 N20 1.32(3) . ?
N6 C33 1.47(4) . ?
N7 C26 1.29(3) . ?
N7 C23 1.46(3) . ?
N8 N9 1.32(3) . ?
N8 C13 1.35(3) . ?
N9 C40 1.31(3) . ?
N9 C34 1.43(3) . ?
N10 C11 1.31(4) . ?
N10 C39 1.37(4) . ?
N10 C32 1.41(3) . ?
N12 C29 1.37(4) . ?
N12 C20 1.43(3) . ?
N13 C1 1.37(3) . ?
N13 C21 1.43(3) . ?
N14 C28 1.27(3) . ?
N14 C1 1.32(3) . ?
N14 C6 1.45(3) . ?
N15 C11 1.31(4) . ?
N15 C47 1.35(4) . ?
N20 C30 1.29(4) . ?
Cu2 N16 1.907(17) . ?
P1 O51 1.529(15) . ?
P1 O8 1.541(14) . ?
P1 O53 1.539(15) . ?
P1 O56 1.577(13) . ?
P2 O45 1.511(14) . ?
P2 O47 1.538(15) . ?
P2 O55 1.550(15) . ?
P2 O30 1.601(13) . ?
C1 H1A 0.9300 . ?
C3 C9 1.36(4) . ?
C3 C36 1.41(4) . ?
C3 C48 1.46(4) . ?
C4 C25 1.32(3) . ?
C4 C10 1.36(3) . ?
C4 C23 1.60(3) . ?
C5 C25 1.30(3) . ?
C5 C6 1.46(3) . ?
C5 H5A 0.9300 . ?
C6 C12 1.33(3) . ?
C7 C14 1.35(3) . ?
C7 C22 1.37(3) . ?
C7 H7A 0.9300 . ?
C9 C46 1.42(4) . ?
C9 H9A 0.9300 . ?
C10 C12 1.30(3) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C40 2.03(4) . ?
C13 H13A 0.9300 . ?
C14 C38 1.42(4) . ?
C14 H14A 0.9300 . ?
C15 C44 1.38(4) . ?
C15 C35 1.38(4) . ?
C15 H15A 0.9300 . ?
C19 C22 1.31(4) . ?
C19 C37 1.44(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C28 1.31(4) . ?
C21 H21A 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C29 1.30(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C43 1.97(4) . ?
C30 H30A 0.9300 . ?
C31 C44 1.33(4) . ?
C31 C42 1.45(4) . ?
C31 C33 1.53(4) . ?
C32 C46 1.36(4) . ?
C32 C45 1.41(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C38 1.45(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C41 1.33(4) . ?
C35 N17 1.37(3) . ?
C36 C45 1.37(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.44(3) . ?
C37 H37A 0.9300 . ?
C39 C47 1.37(4) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.38(4) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9300 . ?
C48 N11 1.45(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
N16 C8 1.301(13) . ?
N16 C2 1.302(13) . ?
C8 N11 1.302(13) . ?
C8 H8A 0.9300 . ?
N11 N19 1.301(13) . ?
N19 C2 1.301(13) . ?
C2 H2A 0.9300 . ?
C16 N17 1.310(14) . ?
C16 N18 1.311(14) . ?
C16 H16A 0.9300 . ?
N17 C18 1.310(14) . ?
C18 C17 1.310(14) . ?
C18 H18A 0.9300 . ?
C17 N18 1.310(14) . ?
C17 H17A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 W1 O10 100.4(7) . . ?
O6 W1 O17 98.5(6) . . ?
O10 W1 O17 92.5(6) . . ?
O6 W1 O24 101.7(7) . . ?
O10 W1 O24 90.7(6) . . ?
O17 W1 O24 158.6(6) . . ?
O6 W1 O44 94.5(6) . . ?
O10 W1 O44 165.0(6) . . ?
O17 W1 O44 87.1(6) . . ?
O24 W1 O44 84.4(5) . . ?
O6 W1 O8 171.2(6) . . ?
O10 W1 O8 84.2(5) . . ?
O17 W1 O8 73.7(5) . . ?
O24 W1 O8 85.6(5) . . ?
O44 W1 O8 81.3(5) . . ?
O38 W2 O33 99.1(7) . . ?
O38 W2 O15 99.6(7) . . ?
O33 W2 O15 91.5(6) . . ?
O38 W2 O34 103.4(7) . . ?
O33 W2 O34 90.9(6) . . ?
O15 W2 O34 156.2(6) . . ?
O38 W2 O50 97.6(7) . . ?
O33 W2 O50 163.2(6) . . ?
O15 W2 O50 87.8(6) . . ?
O34 W2 O50 83.1(6) . . ?
O38 W2 O47 172.3(6) . . ?
O33 W2 O47 82.9(6) . . ?
O15 W2 O47 72.9(6) . . ?
O34 W2 O47 83.9(5) . . ?
O50 W2 O47 80.9(5) . . ?
O58 W3 O28 102.2(7) . . ?
O58 W3 O35 98.4(7) . . ?
O28 W3 O35 86.7(7) . . ?
O58 W3 O31 96.4(6) . . ?
O28 W3 O31 86.3(6) . . ?
O35 W3 O31 164.6(6) . . ?
O58 W3 O17 101.6(6) . . ?
O28 W3 O17 156.2(6) . . ?
O35 W3 O17 89.1(7) . . ?
O31 W3 O17 91.8(6) . . ?
O58 W3 O8 173.7(6) . . ?
O28 W3 O8 84.1(6) . . ?
O35 W3 O8 82.4(6) . . ?
O31 W3 O8 83.2(5) . . ?
O17 W3 O8 72.1(5) . . ?
O3 W4 O61 96.9(7) . . ?
O3 W4 O42 98.0(7) . . ?
O61 W4 O42 91.1(6) . . ?
O3 W4 O49 104.1(7) . . ?
O61 W4 O49 88.2(6) . . ?
O42 W4 O49 157.9(7) . . ?
O3 W4 O23 96.4(7) . . ?
O61 W4 O23 166.6(7) . . ?
O42 W4 O23 89.1(6) . . ?
O49 W4 O23 86.6(6) . . ?
O3 W4 O55 170.3(6) . . ?
O61 W4 O55 85.0(6) . . ?
O42 W4 O55 72.4(6) . . ?
O49 W4 O55 85.5(6) . . ?
O23 W4 O55 82.3(6) . . ?
O59 W5 O27 102.0(7) . . ?
O59 W5 O31 102.1(6) . . ?
O27 W5 O31 86.4(6) . . ?
O59 W5 O54 99.1(7) . . ?
O27 W5 O54 92.0(6) . . ?
O31 W5 O54 158.6(7) . . ?
O59 W5 O43 99.4(7) . . ?
O27 W5 O43 158.4(6) . . ?
O31 W5 O43 87.2(6) . . ?
O54 W5 O43 86.6(6) . . ?
O59 W5 O56 171.5(6) . . ?
O27 W5 O56 83.8(6) . . ?
O31 W5 O56 84.3(5) . . ?
O54 W5 O56 74.3(6) . . ?
O43 W5 O56 75.1(6) . . ?
O14 W6 O49 102.5(7) . . ?
O14 W6 O35 97.3(7) . . ?
O49 W6 O35 91.2(7) . . ?
O14 W6 O39 99.7(7) . . ?
O49 W6 O39 157.1(6) . . ?
O35 W6 O39 91.4(7) . . ?
O14 W6 O12 97.9(7) . . ?
O49 W6 O12 83.8(6) . . ?
O35 W6 O12 164.7(6) . . ?
O39 W6 O12 87.8(6) . . ?
O14 W6 O45 172.8(7) . . ?
O49 W6 O45 84.2(6) . . ?
O35 W6 O45 85.2(6) . . ?
O39 W6 O45 73.4(5) . . ?
O12 W6 O45 80.0(5) . . ?
O9 W7 O48 98.2(7) . . ?
O9 W7 O52 102.1(7) . . ?
O48 W7 O52 94.6(7) . . ?
O9 W7 O42 101.4(7) . . ?
O48 W7 O42 91.3(6) . . ?
O52 W7 O42 154.7(6) . . ?
O9 W7 O20 97.3(7) . . ?
O48 W7 O20 164.5(6) . . ?
O52 W7 O20 82.6(6) . . ?
O42 W7 O20 85.2(6) . . ?
O9 W7 O55 172.7(7) . . ?
O48 W7 O55 84.3(5) . . ?
O52 W7 O55 84.5(5) . . ?
O42 W7 O55 71.6(5) . . ?
O20 W7 O55 80.3(5) . . ?
O13 W8 O34 106.0(7) . . ?
O13 W8 O32 99.4(7) . . ?
O34 W8 O32 86.6(6) . . ?
O13 W8 O39 97.7(7) . . ?
O34 W8 O39 155.9(6) . . ?
O32 W8 O39 94.3(6) . . ?
O13 W8 O10 97.2(7) . . ?
O34 W8 O10 85.3(6) . . ?
O32 W8 O10 163.0(5) . . ?
O39 W8 O10 87.2(6) . . ?
O13 W8 O45 170.8(7) . . ?
O34 W8 O45 82.9(5) . . ?
O32 W8 O45 83.2(5) . . ?
O39 W8 O45 73.3(6) . . ?
O10 W8 O45 81.0(5) . . ?
O26 W9 O46 99.4(6) . . ?
O26 W9 O33 100.8(7) . . ?
O46 W9 O33 88.5(6) . . ?
O26 W9 O41 97.2(7) . . ?
O46 W9 O41 91.2(6) . . ?
O33 W9 O41 161.8(6) . . ?
O26 W9 O24 102.8(7) . . ?
O46 W9 O24 157.8(6) . . ?
O33 W9 O24 86.1(6) . . ?
O41 W9 O24 87.3(6) . . ?
O26 W9 O51 173.8(6) . . ?
O46 W9 O51 74.4(5) . . ?
O33 W9 O51 80.0(6) . . ?
O41 W9 O51 82.5(6) . . ?
O24 W9 O51 83.4(5) . . ?
O22 W10 O40 99.1(7) . . ?
O22 W10 O19 104.1(7) . . ?
O40 W10 O19 156.5(6) . . ?
O22 W10 O29 101.4(7) . . ?
O40 W10 O29 92.4(6) . . ?
O19 W10 O29 86.8(6) . . ?
O22 W10 O48 94.3(7) . . ?
O40 W10 O48 87.1(6) . . ?
O19 W10 O48 87.5(6) . . ?
O29 W10 O48 164.2(6) . . ?
O22 W10 O53 170.0(7) . . ?
O40 W10 O53 71.8(6) . . ?
O19 W10 O53 84.8(6) . . ?
O29 W10 O53 83.6(5) . . ?
O48 W10 O53 81.2(5) . . ?
O2 W11 O23 98.2(7) . . ?
O2 W11 O40 98.6(6) . . ?
O23 W11 O40 93.3(6) . . ?
O2 W11 O28 103.4(6) . . ?
O23 W11 O28 91.6(6) . . ?
O40 W11 O28 156.5(6) . . ?
O2 W11 O27 95.9(6) . . ?
O23 W11 O27 165.8(7) . . ?
O40 W11 O27 86.0(6) . . ?
O28 W11 O27 83.6(6) . . ?
O2 W11 O53 169.5(6) . . ?
O23 W11 O53 86.8(6) . . ?
O40 W11 O53 71.8(6) . . ?
O28 W11 O53 85.5(5) . . ?
O27 W11 O53 79.5(5) . . ?
O60 W12 O12 102.8(7) . . ?
O60 W12 O18 100.6(7) . . ?
O12 W12 O18 93.3(7) . . ?
O60 W12 O61 101.7(7) . . ?
O12 W12 O61 87.6(6) . . ?
O18 W12 O61 156.9(7) . . ?
O60 W12 O57 98.1(7) . . ?
O12 W12 O57 158.7(6) . . ?
O18 W12 O57 87.0(6) . . ?
O61 W12 O57 84.0(6) . . ?
O60 W12 O30 170.5(6) . . ?
O12 W12 O30 85.7(6) . . ?
O18 W12 O30 74.5(6) . . ?
O61 W12 O30 82.5(6) . . ?
O57 W12 O30 73.8(5) . . ?
O11 W13 O37 101.4(7) . . ?
O11 W13 O25 100.0(8) . . ?
O37 W13 O25 93.8(6) . . ?
O11 W13 O29 101.5(7) . . ?
O37 W13 O29 85.9(6) . . ?
O25 W13 O29 158.2(6) . . ?
O11 W13 O54 101.1(7) . . ?
O37 W13 O54 157.0(6) . . ?
O25 W13 O54 86.9(6) . . ?
O29 W13 O54 85.0(6) . . ?
O11 W13 O56 171.3(6) . . ?
O37 W13 O56 86.1(5) . . ?
O25 W13 O56 75.0(6) . . ?
O29 W13 O56 83.3(5) . . ?
O54 W13 O56 71.9(6) . . ?
O1 W14 O36 99.5(7) . . ?
O1 W14 O19 102.7(7) . . ?
O36 W14 O19 91.7(7) . . ?
O1 W14 O46 98.2(7) . . ?
O36 W14 O46 93.1(6) . . ?
O19 W14 O46 157.5(6) . . ?
O1 W14 O37 97.1(7) . . ?
O36 W14 O37 163.2(6) . . ?
O19 W14 O37 82.2(6) . . ?
O46 W14 O37 87.0(6) . . ?
O1 W14 O51 170.9(7) . . ?
O36 W14 O51 84.0(5) . . ?
O19 W14 O51 85.5(6) . . ?
O46 W14 O51 73.2(5) . . ?
O37 W14 O51 79.9(5) . . ?
O5 W15 O52 101.6(8) . . ?
O5 W15 O7 99.8(7) . . ?
O52 W15 O7 84.6(6) . . ?
O5 W15 O15 102.1(8) . . ?
O52 W15 O15 156.1(6) . . ?
O7 W15 O15 94.2(6) . . ?
O5 W15 O36 97.1(6) . . ?
O52 W15 O36 86.3(6) . . ?
O7 W15 O36 162.1(6) . . ?
O15 W15 O36 87.9(6) . . ?
O5 W15 O47 174.0(7) . . ?
O52 W15 O47 83.5(5) . . ?
O7 W15 O47 83.5(5) . . ?
O15 W15 O47 72.7(6) . . ?
O36 W15 O47 80.1(5) . . ?
O62 W16 O20 103.1(7) . . ?
O62 W16 O21 99.3(7) . . ?
O20 W16 O21 156.9(6) . . ?
O62 W16 O7 102.7(8) . . ?
O20 W16 O7 84.8(6) . . ?
O21 W16 O7 85.1(6) . . ?
O62 W16 O57 98.5(7) . . ?
O20 W16 O57 94.1(6) . . ?
O21 W16 O57 87.9(6) . . ?
O7 W16 O57 158.4(6) . . ?
O62 W16 O30 169.7(6) . . ?
O20 W16 O30 85.0(5) . . ?
O21 W16 O30 73.4(6) . . ?
O7 W16 O30 84.1(5) . . ?
O57 W16 O30 74.4(5) . . ?
O16 W17 O50 103.3(7) . . ?
O16 W17 O21 102.3(7) . . ?
O50 W17 O21 93.1(6) . . ?
O16 W17 O32 101.9(7) . . ?
O50 W17 O32 83.5(6) . . ?
O21 W17 O32 155.6(6) . . ?
O16 W17 O18 99.0(7) . . ?
O50 W17 O18 157.1(6) . . ?
O21 W17 O18 87.2(6) . . ?
O32 W17 O18 86.8(6) . . ?
O16 W17 O30 169.6(7) . . ?
O50 W17 O30 86.1(5) . . ?
O21 W17 O30 72.3(5) . . ?
O32 W17 O30 83.4(5) . . ?
O18 W17 O30 72.2(6) . . ?
O4 W18 O44 103.5(7) . . ?
O4 W18 O43 102.6(7) . . ?
O44 W18 O43 93.6(6) . . ?
O4 W18 O41 101.4(7) . . ?
O44 W18 O41 86.1(6) . . ?
O43 W18 O41 155.4(6) . . ?
O4 W18 O25 100.1(7) . . ?
O44 W18 O25 155.8(6) . . ?
O43 W18 O25 86.3(6) . . ?
O41 W18 O25 84.1(6) . . ?
O4 W18 O56 171.0(6) . . ?
O44 W18 O56 84.6(5) . . ?
O43 W18 O56 72.5(5) . . ?
O41 W18 O56 82.9(5) . . ?
O25 W18 O56 72.3(6) . . ?
C26 N1 C24 102(2) . . ?
C26 N1 Cu1 127.2(18) . . ?
C24 N1 Cu1 128.3(17) . . ?
C43 N2 C30 99(3) . . ?
C43 N2 Cu1 127(2) . . ?
C30 N2 Cu1 134(2) . . ?
C13 N3 C40 105(2) . . ?
C13 N3 Cu2 133.5(17) . . ?
C40 N3 Cu2 121.7(17) . . ?
C24 N4 N7 103(2) . . ?
C24 N4 Cu2 124.2(18) . . ?
N7 N4 Cu2 130.6(15) . . ?
C20 N5 C27 110(2) . . ?
C20 N5 C22 124(2) . . ?
C27 N5 C22 126(2) . . ?
C43 N6 N20 108(3) . . ?
C43 N6 C33 130(3) . . ?
N20 N6 C33 121(2) . . ?
C26 N7 N4 109(2) . . ?
C26 N7 C23 129(2) . . ?
N4 N7 C23 121(2) . . ?
N9 N8 C13 100.3(19) . . ?
N8 N9 C40 110.8(19) . . ?
N8 N9 C34 120(2) . . ?
C40 N9 C34 129(2) . . ?
C11 N10 C39 106(2) . . ?
C11 N10 C32 128(3) . . ?
C39 N10 C32 126(3) . . ?
C29 N12 C20 104(2) . . ?
C1 N13 C21 99(2) . . ?
C28 N14 C1 106(2) . . ?
C28 N14 C6 131(2) . . ?
C1 N14 C6 123(2) . . ?
C11 N15 C47 112(3) . . ?
C30 N20 N6 102(2) . . ?
N2 Cu1 N1 176.3(10) . . ?
N16 Cu2 N3 163.7(10) . . ?
N16 Cu2 N4 101.5(8) . . ?
N3 Cu2 N4 94.8(8) . . ?
O51 P1 O8 111.2(8) . . ?
O51 P1 O53 112.5(8) . . ?
O8 P1 O53 112.3(8) . . ?
O51 P1 O56 108.5(8) . . ?
O8 P1 O56 106.9(7) . . ?
O53 P1 O56 104.9(8) . . ?
O45 P2 O47 113.1(8) . . ?
O45 P2 O55 111.4(8) . . ?
O47 P2 O55 111.0(7) . . ?
O45 P2 O30 107.0(7) . . ?
O47 P2 O30 108.0(8) . . ?
O55 P2 O30 105.9(8) . . ?
W15 O7 W16 151.1(9) . . ?
P1 O8 W1 128.1(8) . . ?
P1 O8 W3 127.4(8) . . ?
W1 O8 W3 91.0(5) . . ?
W1 O10 W8 163.2(8) . . ?
W12 O12 W6 152.4(8) . . ?
W2 O15 W15 123.5(8) . . ?
W1 O17 W3 123.0(7) . . ?
W12 O18 W17 122.7(8) . . ?
W14 O19 W10 152.7(8) . . ?
W16 O20 W7 152.5(9) . . ?
W16 O21 W17 123.5(8) . . ?
W11 O23 W4 162.4(10) . . ?
W1 O24 W9 151.8(8) . . ?
W13 O25 W18 123.2(8) . . ?
W5 O27 W11 152.0(8) . . ?
W3 O28 W11 152.7(9) . . ?
W13 O29 W10 148.3(8) . . ?
P2 O30 W12 125.9(8) . . ?
P2 O30 W16 124.8(7) . . ?
W12 O30 W16 91.8(5) . . ?
P2 O30 W17 122.7(8) . . ?
W12 O30 W17 90.6(4) . . ?
W16 O30 W17 90.8(4) . . ?
W5 O31 W3 149.6(8) . . ?
W8 O32 W17 151.6(7) . . ?
W2 O33 W9 163.2(8) . . ?
W8 O34 W2 153.3(8) . . ?
W6 O35 W3 163.1(10) . . ?
W14 O36 W15 164.4(10) . . ?
W13 O37 W14 153.8(8) . . ?
W8 O39 W6 123.3(7) . . ?
W10 O40 W11 124.7(8) . . ?
W9 O41 W18 149.4(8) . . ?
W4 O42 W7 124.3(8) . . ?
W18 O43 W5 121.8(7) . . ?
W18 O44 W1 152.6(7) . . ?
P2 O45 W6 130.1(9) . . ?
P2 O45 W8 126.5(9) . . ?
W6 O45 W8 90.0(5) . . ?
W9 O46 W14 122.2(7) . . ?
P2 O47 W15 127.7(8) . . ?
P2 O47 W2 128.1(8) . . ?
W15 O47 W2 90.9(5) . . ?
W7 O48 W10 160.3(10) . . ?
W6 O49 W4 151.9(9) . . ?
W17 O50 W2 153.2(8) . . ?
P1 O51 W9 128.6(8) . . ?
P1 O51 W14 128.4(8) . . ?
W9 O51 W14 90.0(5) . . ?
W7 O52 W15 155.0(8) . . ?
P1 O53 W11 128.8(7) . . ?
P1 O53 W10 127.5(8) . . ?
W11 O53 W10 91.5(5) . . ?
W5 O54 W13 121.8(8) . . ?
P2 O55 W4 126.0(7) . . ?
P2 O55 W7 128.6(8) . . ?
W4 O55 W7 91.5(5) . . ?
P1 O56 W5 127.0(8) . . ?
P1 O56 W13 124.2(7) . . ?
W5 O56 W13 92.0(5) . . ?
P1 O56 W18 123.1(8) . . ?
W5 O56 W18 90.5(4) . . ?
W13 O56 W18 89.5(4) . . ?
W16 O57 W12 120.0(7) . . ?
W4 O61 W12 146.7(9) . . ?
N14 C1 N13 114(2) . . ?
N14 C1 H1A 123.1 . . ?
N13 C1 H1A 123.1 . . ?
C9 C3 C36 120(3) . . ?
C9 C3 C48 118(3) . . ?
C36 C3 C48 123(3) . . ?
C25 C4 C10 118(2) . . ?
C25 C4 C23 117(2) . . ?
C10 C4 C23 125(2) . . ?
C25 C5 C6 118(2) . . ?
C25 C5 H5A 121.1 . . ?
C6 C5 H5A 121.1 . . ?
C12 C6 N14 124(2) . . ?
C12 C6 C5 116(2) . . ?
N14 C6 C5 120(2) . . ?
C14 C7 C22 117(3) . . ?
C14 C7 H7A 121.4 . . ?
C22 C7 H7A 121.4 . . ?
C3 C9 C46 120(3) . . ?
C3 C9 H9A 119.9 . . ?
C46 C9 H9A 119.9 . . ?
C12 C10 C4 121(3) . . ?
C12 C10 H10A 119.5 . . ?
C4 C10 H10A 119.5 . . ?
N15 C11 N10 109(3) . . ?
N15 C11 H11A 125.3 . . ?
N10 C11 H11A 125.3 . . ?
C6 C12 C10 123(3) . . ?
C6 C12 H12A 118.5 . . ?
C10 C12 H12A 118.5 . . ?
N3 C13 N8 115(2) . . ?
N3 C13 C40 38.4(13) . . ?
N8 C13 C40 76.9(16) . . ?
N3 C13 H13A 122.4 . . ?
N8 C13 H13A 122.4 . . ?
C40 C13 H13A 160.7 . . ?
C7 C14 C38 124(3) . . ?
C7 C14 H14A 118.0 . . ?
C38 C14 H14A 118.0 . . ?
C44 C15 C35 123(3) . . ?
C44 C15 H15A 118.3 . . ?
C35 C15 H15A 118.3 . . ?
C22 C19 C37 120(2) . . ?
C22 C19 H19A 119.8 . . ?
C37 C19 H19A 119.8 . . ?
N5 C20 N12 107(2) . . ?
N5 C20 H20A 126.7 . . ?
N12 C20 H20A 126.7 . . ?
C28 C21 N13 108(3) . . ?
C28 C21 H21A 125.9 . . ?
N13 C21 H21A 125.9 . . ?
C19 C22 C7 124(3) . . ?
C19 C22 N5 117(2) . . ?
C7 C22 N5 118(2) . . ?
N7 C23 C4 111.7(19) . . ?
N7 C23 H23A 109.3 . . ?
C4 C23 H23A 109.3 . . ?
N7 C23 H23B 109.3 . . ?
C4 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
N4 C24 N1 113(2) . . ?
N4 C24 H24A 123.3 . . ?
N1 C24 H24A 123.3 . . ?
C5 C25 C4 124(3) . . ?
C5 C25 H25A 118.0 . . ?
C4 C25 H25A 118.0 . . ?
N1 C26 N7 113(2) . . ?
N1 C26 H26A 123.5 . . ?
N7 C26 H26A 123.5 . . ?
C29 C27 N5 106(3) . . ?
C29 C27 H27A 127.1 . . ?
N5 C27 H27A 127.1 . . ?
N14 C28 C21 113(3) . . ?
N14 C28 H28A 123.5 . . ?
C21 C28 H28A 123.5 . . ?
C27 C29 N12 113(3) . . ?
C27 C29 H29A 123.4 . . ?
N12 C29 H29A 123.4 . . ?
N20 C30 N2 115(3) . . ?
N20 C30 C43 76(2) . . ?
N2 C30 C43 39.7(15) . . ?
N20 C30 H30A 122.3 . . ?
N2 C30 H30A 122.3 . . ?
C43 C30 H30A 161.6 . . ?
C44 C31 C42 121(3) . . ?
C44 C31 C33 120(3) . . ?
C42 C31 C33 119(3) . . ?
C46 C32 C45 118(3) . . ?
C46 C32 N10 120(3) . . ?
C45 C32 N10 122(3) . . ?
N6 C33 C31 116(3) . . ?
N6 C33 H33A 108.2 . . ?
C31 C33 H33A 108.2 . . ?
N6 C33 H33B 108.2 . . ?
C31 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
N9 C34 C38 123(2) . . ?
N9 C34 H34A 106.7 . . ?
C38 C34 H34A 106.7 . . ?
N9 C34 H34B 106.7 . . ?
C38 C34 H34B 106.7 . . ?
H34A C34 H34B 106.6 . . ?
C41 C35 N17 127(3) . . ?
C41 C35 C15 113(3) . . ?
N17 C35 C15 119(3) . . ?
C45 C36 C3 119(3) . . ?
C45 C36 H36A 120.5 . . ?
C3 C36 H36A 120.5 . . ?
C38 C37 C19 117(2) . . ?
C38 C37 H37A 121.3 . . ?
C19 C37 H37A 121.3 . . ?
C14 C38 C37 116(3) . . ?
C14 C38 C34 124(2) . . ?
C37 C38 C34 119(2) . . ?
N10 C39 C47 110(3) . . ?
N10 C39 H39A 124.8 . . ?
C47 C39 H39A 124.8 . . ?
N3 C40 N9 109(2) . . ?
N3 C40 C13 36.9(13) . . ?
N9 C40 C13 71.9(16) . . ?
N3 C40 H40A 125.6 . . ?
N9 C40 H40A 125.6 . . ?
C13 C40 H40A 162.5 . . ?
C35 C41 C42 129(3) . . ?
C35 C41 H41A 115.3 . . ?
C42 C41 H41A 115.3 . . ?
C41 C42 C31 113(3) . . ?
C41 C42 H42A 123.6 . . ?
C31 C42 H42A 123.6 . . ?
N6 C43 N2 115(3) . . ?
N6 C43 C30 74(2) . . ?
N2 C43 C30 41.2(16) . . ?
N6 C43 H43A 122.3 . . ?
N2 C43 H43A 122.3 . . ?
C30 C43 H43A 163.4 . . ?
C31 C44 C15 120(3) . . ?
C31 C44 H44A 120.0 . . ?
C15 C44 H44A 120.0 . . ?
C36 C45 C32 121(3) . . ?
C36 C45 H45A 119.3 . . ?
C32 C45 H45A 119.3 . . ?
C32 C46 C9 121(3) . . ?
C32 C46 H46A 119.6 . . ?
C9 C46 H46A 119.6 . . ?
N15 C47 C39 102(3) . . ?
N15 C47 H47A 128.9 . . ?
C39 C47 H47A 128.9 . . ?
N11 C48 C3 121(2) . . ?
N11 C48 H48A 107.1 . . ?
C3 C48 H48A 107.1 . . ?
N11 C48 H48B 107.1 . . ?
C3 C48 H48B 107.1 . . ?
H48A C48 H48B 106.8 . . ?
C8 N16 C2 108.0 . . ?
C8 N16 Cu2 133.6(14) . . ?
C2 N16 Cu2 118.1(14) . . ?
N16 C8 N11 108.0 . . ?
N16 C8 H8A 126.0 . . ?
N11 C8 H8A 126.0 . . ?
N19 N11 C8 108.0 . . ?
N19 N11 C48 100(2) . . ?
C8 N11 C48 152(2) . . ?
C2 N19 N11 108.0 . . ?
N19 C2 N16 108.0 . . ?
N19 C2 H2A 126.0 . . ?
N16 C2 H2A 126.0 . . ?
N17 C16 N18 108.0 . . ?
N17 C16 H16A 126.0 . . ?
N18 C16 H16A 126.0 . . ?
C16 N17 C18 108.0 . . ?
C16 N17 C35 122(2) . . ?
C18 N17 C35 129(2) . . ?
C17 C18 N17 108.0 . . ?
C17 C18 H18A 126.0 . . ?
N17 C18 H18A 126.0 . . ?
C18 C17 N18 108.0 . . ?
C18 C17 H17A 126.0 . . ?
N18 C17 H17A 126.0 . . ?
C17 N18 C16 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.400
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.379
_database_code_depnum_ccdc_archive 'CCDC 1016812'
#######################################################################
#
#                 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_y

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H45 Cu N20 O40 P W12, 4(O)'
_chemical_formula_sum            'C48 H53 Cu N20 O44 P W12'
_chemical_formula_weight         3914.78

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c  '

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

_cell_length_a                   22.315(5)
_cell_length_b                   14.904(5)
_cell_length_c                   24.753(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 100.564(5)
_cell_angle_gamma                90.000
_cell_volume                     8093(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3293
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7024
_exptl_absorpt_coefficient_mu    17.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_T_max  0.148
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            20344
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.11
_reflns_number_total             7206
_reflns_number_gt                4600
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
During the refinement, the restraint commands 'isor' were used to restrain the atoms with ADP problem. The restrained atoms are as follows: P1 Cu1 C6 C7 C10 C15 C16 C17 C21 C23 O2 O3 O5 O6 O7 O8 O9 O10 O11 O13 O15 O16 O17 O18 O21 O22 O23 N1 N2 N3 N5 N9 and N10; the commands 'simu' were used to restrain all C atoms. The central atom P is disorderly surrounded by a cube of eight half-occupied oxygen atoms with isotropic refinements (O15 O17 O18 O23 and their symmetrical oxygen atoms). 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/[σ²(Fo²)+(0.0267P)²+1061.9773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7101
_refine_ls_number_parameters     589
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.115
_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
W1 W -0.37051(4) 1.92187(7) 0.18757(4) 0.0234(2) Uani 1 1 d . . .
W2 W -0.50348(5) 2.04143(6) 0.12477(4) 0.0237(3) Uani 1 1 d . . .
W3 W -0.5000 1.68827(8) 0.2500 0.0278(4) Uani 1 2 d S . .
W4 W -0.50297(6) 1.80395(6) 0.12500(4) 0.0278(3) Uani 1 1 d . . .
W5 W -0.5000 2.15533(9) 0.2500 0.0326(4) Uani 1 2 d S . .
W6 W -0.36649(6) 1.80273(6) 0.31177(4) 0.0285(3) Uani 1 1 d . . .
W7 W -0.36710(6) 2.03951(7) 0.31192(5) 0.0310(3) Uani 1 1 d . . .
O1 O -0.5022(8) 2.0973(12) 0.0668(7) 0.042(5) Uani 1 1 d . . .
O2 O -0.3494(9) 2.0086(10) 0.2425(7) 0.039(4) Uani 1 1 d U . .
O3 O -0.4189(8) 2.0118(10) 0.1433(6) 0.027(4) Uani 1 1 d U . .
O4 O -0.3109(9) 1.9208(11) 0.1564(8) 0.049(5) Uani 1 1 d . . .
O5 O -0.3466(9) 1.8335(10) 0.2422(7) 0.034(4) Uani 1 1 d U . .
O6 O -0.4158(10) 1.7086(13) 0.2748(8) 0.048(5) Uani 1 1 d U . .
O7 O -0.3450(8) 1.9225(10) 0.3345(6) 0.032(4) Uani 1 1 d U . .
O8 O -0.4193(9) 1.8347(11) 0.1458(7) 0.036(4) Uani 1 1 d U . .
O9 O -0.5171(7) 1.9236(10) 0.1000(6) 0.030(4) Uani 1 1 d U . .
O10 O -0.5857(10) 1.7988(12) 0.1326(8) 0.048(5) Uani 1 1 d U . .
O11 O -0.5845(10) 2.0443(12) 0.1327(8) 0.050(5) Uani 1 1 d U . .
O12 O -0.4873(10) 1.7135(13) 0.1794(8) 0.053(6) Uani 1 1 d U . .
O14 O -0.5020(8) 1.7482(10) 0.0676(6) 0.032(4) Uani 1 1 d . . .
O17 O -0.4771(11) 1.9237(17) 0.1961(9) 0.008(5) Uani 0.50 1 d PU . .
O18 O -0.4328(11) 1.9213(16) 0.2581(9) 0.004(5) Uani 0.50 1 d PU . .
O19 O -0.3058(7) 2.0998(9) 0.3400(6) 0.024(4) Uani 1 1 d . . .
O20 O -0.3054(8) 1.7463(10) 0.3403(6) 0.034(4) Uani 1 1 d . . .
O21 O -0.4871(10) 2.1336(13) 0.1773(8) 0.053(5) Uani 1 1 d U . .
O22 O -0.4163(9) 2.1358(11) 0.2760(7) 0.040(5) Uani 1 1 d U . .
C1 C -0.1195(12) 1.4197(16) -0.0059(9) 0.031(3) Uani 1 1 d U . .
H1A H -0.0778 1.4237 0.0073 0.037 Uiso 1 1 calc R . .
C2 C -0.3440(12) 1.3979(16) 0.6890(10) 0.033(3) Uani 1 1 d U . .
H2A H -0.3546 1.3791 0.7218 0.040 Uiso 1 1 calc R . .
C3 C -0.3275(11) 1.4075(15) -0.0265(9) 0.026(2) Uani 1 1 d U . .
H3A H -0.3258 1.4404 -0.0581 0.031 Uiso 1 1 calc R . .
C4 C -0.2753(12) 1.3764(15) 0.0037(9) 0.025(2) Uani 1 1 d U . .
C5 C -0.3019(12) 1.3289(15) 0.4458(10) 0.026(3) Uani 1 1 d U . .
C6 C -0.2939(12) 1.3149(15) 0.3875(9) 0.025(3) Uani 1 1 d U . .
H6A H -0.2524 1.3297 0.3842 0.030 Uiso 1 1 calc R . .
H6B H -0.3009 1.2523 0.3776 0.030 Uiso 1 1 calc R . .
C7 C -0.2089(12) 1.4144(16) -0.0631(9) 0.029(3) Uani 1 1 d U . .
H7A H -0.2387 1.4132 -0.0948 0.035 Uiso 1 1 calc R . .
C8 C -0.3832(12) 1.3923(15) -0.0122(9) 0.026(3) Uani 1 1 d U . .
H8A H -0.4184 1.4170 -0.0327 0.031 Uiso 1 1 calc R . .
C9 C -0.4621(12) 1.3508(14) 0.1462(9) 0.022(3) Uani 1 1 d U . .
H9A H -0.4583 1.2922 0.1592 0.027 Uiso 1 1 calc R . .
C10 C -0.3859(12) 1.3396(14) 0.0332(9) 0.023(3) Uani 1 1 d U . .
C11 C -0.1609(12) 1.4016(15) 0.0232(10) 0.029(3) Uani 1 1 d U . .
H11A H -0.1544 1.3917 0.0609 0.035 Uiso 1 1 calc R . .
C12 C -0.4450(12) 1.3210(15) 0.0515(9) 0.025(3) Uani 1 1 d U . .
H12A H -0.4780 1.3296 0.0205 0.030 Uiso 1 1 calc R . .
H12B H -0.4455 1.2586 0.0626 0.030 Uiso 1 1 calc R . .
C13 C -0.3107(12) 1.4772(16) 0.6284(10) 0.030(3) Uani 1 1 d U . .
H13A H -0.2946 1.5240 0.6108 0.036 Uiso 1 1 calc R . .
C14 C -0.3483(12) 1.3484(16) 0.6429(10) 0.032(3) Uani 1 1 d U . .
H14A H -0.3635 1.2904 0.6373 0.038 Uiso 1 1 calc R . .
C16 C -0.2561(12) 1.3715(15) 0.4819(9) 0.026(3) Uani 1 1 d U . .
H16A H -0.2205 1.3878 0.4699 0.032 Uiso 1 1 calc R . .
C17 C -0.3847(11) 1.3454(15) 0.3148(9) 0.023(3) Uani 1 1 d U . .
H17A H -0.3970 1.2864 0.3074 0.028 Uiso 1 1 calc R . .
C18 C -0.2618(12) 1.3909(15) 0.5360(10) 0.029(3) Uani 1 1 d U . .
H18A H -0.2292 1.4150 0.5606 0.035 Uiso 1 1 calc R . .
C19 C -0.3634(13) 1.3337(16) 0.5169(10) 0.030(3) Uani 1 1 d U . .
H19A H -0.4000 1.3204 0.5280 0.036 Uiso 1 1 calc R . .
C20 C -0.3167(12) 1.3736(15) 0.5521(10) 0.028(3) Uani 1 1 d U . .
C21 C -0.3547(12) 1.3127(15) 0.4626(10) 0.028(3) Uani 1 1 d U . .
H21A H -0.3867 1.2870 0.4381 0.034 Uiso 1 1 calc R . .
C22 C -0.2760(12) 1.3252(15) 0.0486(9) 0.026(2) Uani 1 1 d U . .
H22A H -0.2406 1.3012 0.0693 0.031 Uiso 1 1 calc R . .
C23 C -0.3352(12) 1.3101(14) 0.0625(9) 0.025(3) Uani 1 1 d U . .
H23A H -0.3373 1.2776 0.0941 0.029 Uiso 1 1 calc R . .
C24 C -0.4773(11) 1.4877(15) 0.1368(9) 0.024(4) Uani 1 1 d U . .
H24A H -0.4876 1.5462 0.1444 0.028 Uiso 1 1 calc R . .
N1 N -0.4134(7) 1.4217(11) 0.2916(6) 0.008(3) Uani 1 1 d U . .
N3 N -0.4559(8) 1.3759(11) 0.0958(6) 0.012(4) Uani 1 1 d U . .
N4 N -0.2158(9) 1.3997(12) -0.0120(7) 0.026(5) Uani 1 1 d . . .
N5 N -0.4655(10) 1.4667(12) 0.0901(7) 0.027(5) Uani 1 1 d U . .
N6 N -0.3251(10) 1.4020(11) 0.6053(7) 0.024(5) Uani 1 1 d . . .
N7 N -0.3203(12) 1.4836(14) 0.6791(10) 0.045(6) Uani 1 1 d . . .
N8 N -0.1475(11) 1.4318(15) -0.0588(8) 0.045(6) Uani 1 1 d . . .
N9 N -0.3371(8) 1.3720(10) 0.3492(7) 0.012(4) Uani 1 1 d U . .
Cu1 Cu -0.5000 1.4237(2) 0.2500 0.0048(6) Uani 1 2 d SU . .
O16 O -0.5000 1.5768(14) 0.2500 0.020(4) Uani 1 2 d SU . .
N2 N -0.4745(7) 1.4215(11) 0.1755(6) 0.011(3) Uani 1 1 d U . .
P1 P -0.5000 1.9220(5) 0.2500 0.0044(13) Uani 1 2 d SU . .
O13 O -0.5000 2.2715(11) 0.2500 0.003(4) Uani 1 2 d SU . .
O1W O -0.2939(10) 1.6433(14) 0.7315(9) 0.060(6) Uani 1 1 d . . .
O2W O -0.3416(15) 1.1939(15) 0.1849(11) 0.093(10) Uani 1 1 d . . .
C15 C -0.3771(10) 1.4908(14) 0.3189(8) 0.016(3) Uani 1 1 d U . .
H15A H -0.3856 1.5515 0.3128 0.020 Uiso 1 1 calc R . .
N10 N -0.3316(9) 1.4618(11) 0.3528(7) 0.015(4) Uani 1 1 d U . .
O15 O -0.4756(12) 2.0049(16) 0.2856(10) 0.006(5) Uani 0.50 1 d PU . .
O23 O -0.4771(13) 1.8374(17) 0.2836(10) 0.012(6) Uani 0.50 1 d PU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O4 1.656(16) . ?
W1 O2 1.874(16) . ?
W1 O8 1.878(18) . ?
W1 O5 1.893(16) . ?
W1 O3 1.932(16) . ?
W1 O18 2.42(2) . ?
W1 O17 2.43(2) . ?
W2 O1 1.663(16) . ?
W2 O11 1.85(2) . ?
W2 O9 1.866(15) . ?
W2 O21 1.880(17) . ?
W2 O3 1.910(17) . ?
W2 O15 2.41(2) 2_455 ?
W2 O17 2.48(2) . ?
W3 O16 1.66(2) . ?
W3 O12 1.859(18) 2_455 ?
W3 O12 1.859(18) . ?
W3 O6 1.89(2) 2_455 ?
W3 O6 1.89(2) . ?
W3 O23 2.39(3) . ?
W3 O23 2.39(3) 2_455 ?
W4 O14 1.649(15) . ?
W4 O10 1.89(2) . ?
W4 O9 1.895(15) . ?
W4 O12 1.892(18) . ?
W4 O8 1.900(19) . ?
W4 O23 2.44(3) 2_455 ?
W4 O17 2.50(2) . ?
W5 O13 1.731(16) . ?
W5 O22 1.882(19) 2_455 ?
W5 O22 1.882(19) . ?
W5 O21 1.902(19) 2_455 ?
W5 O21 1.902(19) . ?
W5 O15 2.43(2) 2_455 ?
W5 O15 2.43(2) . ?
W6 O20 1.646(16) . ?
W6 O10 1.890(19) 2_455 ?
W6 O7 1.907(16) . ?
W6 O6 1.910(19) . ?
W6 O5 1.911(16) . ?
W6 O23 2.49(3) . ?
W6 O18 2.52(2) . ?
W7 O19 1.676(15) . ?
W7 O7 1.870(15) . ?
W7 O2 1.888(17) . ?
W7 O11 1.895(19) 2_455 ?
W7 O22 1.923(16) . ?
W7 O15 2.44(3) . ?
W7 O18 2.51(2) . ?
O10 W6 1.890(19) 2_455 ?
O11 W7 1.895(19) 2_455 ?
O17 P1 1.51(2) . ?
O17 O18 1.67(3) . ?
O17 O15 1.72(3) 2_455 ?
O17 O23 1.77(4) 2_455 ?
O18 P1 1.48(2) . ?
O18 O15 1.78(3) . ?
O18 O23 1.78(3) . ?
C1 C11 1.30(3) . ?
C1 N8 1.35(3) . ?
C1 H1A 0.9300 . ?
C2 C14 1.35(3) . ?
C2 N7 1.42(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.35(3) . ?
C3 C8 1.37(3) . ?
C3 H3A 0.9300 . ?
C4 C22 1.35(3) . ?
C4 N4 1.49(3) . ?
C5 C21 1.34(3) . ?
C5 C16 1.38(3) . ?
C5 C6 1.50(3) . ?
C6 N9 1.49(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.32(3) . ?
C7 N8 1.38(3) . ?
C7 H7A 0.9300 . ?
C8 C10 1.38(3) . ?
C8 H8A 0.9300 . ?
C9 N3 1.33(3) . ?
C9 N2 1.34(3) . ?
C9 H9A 0.9300 . ?
C10 C23 1.30(3) . ?
C10 C12 1.49(3) . ?
C11 N4 1.37(3) . ?
C11 H11A 0.9300 . ?
C12 N3 1.42(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N6 1.27(3) . ?
C13 N7 1.31(3) . ?
C13 H13A 0.9300 . ?
C14 N6 1.40(3) . ?
C14 H14A 0.9300 . ?
C16 C18 1.40(3) . ?
C16 H16A 0.9300 . ?
C17 N9 1.29(3) . ?
C17 N1 1.38(3) . ?
C17 H17A 0.9300 . ?
C18 C20 1.38(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.37(3) . ?
C19 C21 1.43(3) . ?
C19 H19A 0.9300 . ?
C20 N6 1.43(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.44(3) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 N5 1.27(3) . ?
C24 N2 1.37(3) . ?
C24 H24A 0.9300 . ?
N1 C15 1.40(3) . ?
N1 Cu1 2.016(15) . ?
N3 N5 1.37(2) . ?
N9 N10 1.35(2) . ?
Cu1 N1 2.016(15) 2_455 ?
Cu1 N2 2.028(15) 2_455 ?
Cu1 N2 2.028(15) . ?
Cu1 O13 2.269(16) 1_545 ?
Cu1 O16 2.28(2) . ?
P1 O18 1.48(2) 2_455 ?
P1 O17 1.51(2) 2_455 ?
P1 O23 1.55(3) 2_455 ?
P1 O23 1.55(3) . ?
P1 O15 1.56(2) . ?
P1 O15 1.56(2) 2_455 ?
O13 Cu1 2.269(16) 1_565 ?
C15 N10 1.27(3) . ?
C15 H15A 0.9300 . ?
O15 O17 1.72(3) 2_455 ?
O15 W2 2.41(2) 2_455 ?
O23 O17 1.77(3) 2_455 ?
O23 O23 1.79(5) 2_455 ?
O23 W4 2.44(3) 2_455 ?

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 W1 O2 103.2(10) . . ?
O4 W1 O8 99.9(9) . . ?
O2 W1 O8 156.9(8) . . ?
O4 W1 O5 100.4(8) . . ?
O2 W1 O5 87.8(6) . . ?
O8 W1 O5 88.3(7) . . ?
O4 W1 O3 99.0(8) . . ?
O2 W1 O3 88.5(7) . . ?
O8 W1 O3 87.7(7) . . ?
O5 W1 O3 160.6(8) . . ?
O4 W1 O18 162.1(9) . . ?
O2 W1 O18 65.2(8) . . ?
O8 W1 O18 92.5(8) . . ?
O5 W1 O18 66.8(8) . . ?
O3 W1 O18 94.4(7) . . ?
O4 W1 O17 157.6(9) . . ?
O2 W1 O17 92.8(9) . . ?
O8 W1 O17 65.0(8) . . ?
O5 W1 O17 95.6(8) . . ?
O3 W1 O17 65.6(7) . . ?
O18 W1 O17 40.2(8) . . ?
O1 W2 O11 104.6(9) . . ?
O1 W2 O9 102.5(8) . . ?
O11 W2 O9 87.3(7) . . ?
O1 W2 O21 101.4(9) . . ?
O11 W2 O21 88.8(8) . . ?
O9 W2 O21 156.0(8) . . ?
O1 W2 O3 98.6(8) . . ?
O11 W2 O3 156.8(8) . . ?
O9 W2 O3 87.4(7) . . ?
O21 W2 O3 86.8(8) . . ?
O1 W2 O15 160.6(9) . 2_455 ?
O11 W2 O15 63.3(9) . 2_455 ?
O9 W2 O15 92.4(8) . 2_455 ?
O21 W2 O15 64.8(8) . 2_455 ?
O3 W2 O15 94.4(8) . 2_455 ?
O1 W2 O17 158.1(9) . . ?
O11 W2 O17 92.9(9) . . ?
O9 W2 O17 64.6(7) . . ?
O21 W2 O17 92.0(9) . . ?
O3 W2 O17 64.6(7) . . ?
O15 W2 O17 41.2(8) 2_455 . ?
O16 W3 O12 101.7(6) . 2_455 ?
O16 W3 O12 101.7(6) . . ?
O12 W3 O12 156.6(12) 2_455 . ?
O16 W3 O6 99.2(6) . 2_455 ?
O12 W3 O6 87.7(9) 2_455 2_455 ?
O12 W3 O6 88.6(9) . 2_455 ?
O16 W3 O6 99.2(6) . . ?
O12 W3 O6 88.6(9) 2_455 . ?
O12 W3 O6 87.7(9) . . ?
O6 W3 O6 161.5(12) 2_455 . ?
O16 W3 O23 158.1(6) . . ?
O12 W3 O23 63.0(8) 2_455 . ?
O12 W3 O23 94.5(9) . . ?
O6 W3 O23 95.8(9) 2_455 . ?
O6 W3 O23 66.5(9) . . ?
O16 W3 O23 158.1(6) . 2_455 ?
O12 W3 O23 94.5(9) 2_455 2_455 ?
O12 W3 O23 63.0(8) . 2_455 ?
O6 W3 O23 66.5(9) 2_455 2_455 ?
O6 W3 O23 95.8(9) . 2_455 ?
O23 W3 O23 43.8(13) . 2_455 ?
O14 W4 O10 103.5(9) . . ?
O14 W4 O9 102.8(7) . . ?
O10 W4 O9 87.9(7) . . ?
O14 W4 O12 103.0(8) . . ?
O10 W4 O12 87.5(8) . . ?
O9 W4 O12 154.2(8) . . ?
O14 W4 O8 100.9(8) . . ?
O10 W4 O8 155.7(8) . . ?
O9 W4 O8 87.6(7) . . ?
O12 W4 O8 86.2(9) . . ?
O14 W4 O23 159.4(8) . 2_455 ?
O10 W4 O23 64.4(9) . 2_455 ?
O9 W4 O23 93.6(8) . 2_455 ?
O12 W4 O23 61.7(9) . 2_455 ?
O8 W4 O23 92.1(9) . 2_455 ?
O14 W4 O17 158.2(8) . . ?
O10 W4 O17 93.6(9) . . ?
O9 W4 O17 63.9(7) . . ?
O12 W4 O17 91.1(9) . . ?
O8 W4 O17 63.1(8) . . ?
O23 W4 O17 42.1(8) 2_455 . ?
O13 W5 O22 98.9(5) . 2_455 ?
O13 W5 O22 98.9(5) . . ?
O22 W5 O22 162.2(11) 2_455 . ?
O13 W5 O21 99.8(6) . 2_455 ?
O22 W5 O21 89.1(9) 2_455 2_455 ?
O22 W5 O21 87.8(8) . 2_455 ?
O13 W5 O21 99.8(6) . . ?
O22 W5 O21 87.8(8) 2_455 . ?
O22 W5 O21 89.1(9) . . ?
O21 W5 O21 160.4(12) 2_455 . ?
O13 W5 O15 157.1(6) . 2_455 ?
O22 W5 O15 65.9(8) 2_455 2_455 ?
O22 W5 O15 97.1(9) . 2_455 ?
O21 W5 O15 97.1(8) 2_455 2_455 ?
O21 W5 O15 64.1(8) . 2_455 ?
O13 W5 O15 157.1(6) . . ?
O22 W5 O15 97.1(9) 2_455 . ?
O22 W5 O15 65.9(8) . . ?
O21 W5 O15 64.1(8) 2_455 . ?
O21 W5 O15 97.1(8) . . ?
O15 W5 O15 45.9(12) 2_455 . ?
O20 W6 O10 101.8(9) . 2_455 ?
O20 W6 O7 102.0(8) . . ?
O10 W6 O7 87.6(7) 2_455 . ?
O20 W6 O6 100.9(9) . . ?
O10 W6 O6 88.4(8) 2_455 . ?
O7 W6 O6 157.1(8) . . ?
O20 W6 O5 101.4(8) . . ?
O10 W6 O5 156.7(9) 2_455 . ?
O7 W6 O5 87.4(6) . . ?
O6 W6 O5 87.3(7) . . ?
O20 W6 O23 157.7(9) . . ?
O10 W6 O23 63.1(9) 2_455 . ?
O7 W6 O23 94.1(8) . . ?
O6 W6 O23 64.1(8) . . ?
O5 W6 O23 94.6(8) . . ?
O20 W6 O18 160.7(8) . . ?
O10 W6 O18 92.9(8) 2_455 . ?
O7 W6 O18 65.8(7) . . ?
O6 W6 O18 91.8(9) . . ?
O5 W6 O18 64.4(7) . . ?
O23 W6 O18 41.6(8) . . ?
O19 W7 O7 103.0(8) . . ?
O19 W7 O2 102.5(8) . . ?
O7 W7 O2 87.6(7) . . ?
O19 W7 O11 102.1(8) . 2_455 ?
O7 W7 O11 88.4(7) . 2_455 ?
O2 W7 O11 155.3(9) . 2_455 ?
O19 W7 O22 98.4(8) . . ?
O7 W7 O22 158.6(8) . . ?
O2 W7 O22 87.6(7) . . ?
O11 W7 O22 87.3(7) 2_455 . ?
O19 W7 O15 156.4(8) . . ?
O7 W7 O15 94.4(8) . . ?
O2 W7 O15 93.9(8) . . ?
O11 W7 O15 62.1(9) 2_455 . ?
O22 W7 O15 65.2(8) . . ?
O19 W7 O18 161.4(7) . . ?
O7 W7 O18 66.5(7) . . ?
O2 W7 O18 63.0(8) . . ?
O11 W7 O18 93.2(8) 2_455 . ?
O22 W7 O18 92.9(8) . . ?
O15 W7 O18 42.1(8) . . ?
W1 O2 W7 139.6(11) . . ?
W2 O3 W1 136.2(9) . . ?
W1 O5 W6 136.8(10) . . ?
W3 O6 W6 136.4(10) . . ?
W7 O7 W6 138.3(9) . . ?
W1 O8 W4 139.3(10) . . ?
W2 O9 W4 140.5(9) . . ?
W4 O10 W6 139.7(12) . 2_455 ?
W2 O11 W7 140.5(12) . 2_455 ?
W3 O12 W4 140.6(12) . . ?
P1 O17 O18 55.0(11) . . ?
P1 O17 O15 57.1(11) . 2_455 ?
O18 O17 O15 93.5(16) . 2_455 ?
P1 O17 O23 55.4(11) . 2_455 ?
O18 O17 O23 89.9(16) . 2_455 ?
O15 O17 O23 91.3(16) 2_455 2_455 ?
P1 O17 W1 124.8(13) . . ?
O18 O17 W1 69.8(12) . . ?
O15 O17 W1 133.6(16) 2_455 . ?
O23 O17 W1 130.0(16) 2_455 . ?
P1 O17 W2 124.4(14) . . ?
O18 O17 W2 133.9(16) . . ?
O15 O17 W2 67.2(11) 2_455 . ?
O23 O17 W2 129.9(16) 2_455 . ?
W1 O17 W2 93.1(8) . . ?
P1 O17 W4 122.5(13) . . ?
O18 O17 W4 130.9(15) . . ?
O15 O17 W4 127.9(16) 2_455 . ?
O23 O17 W4 67.1(11) 2_455 . ?
W1 O17 W4 92.0(8) . . ?
W2 O17 W4 90.6(8) . . ?
P1 O18 O17 57.2(12) . . ?
P1 O18 O15 56.3(12) . . ?
O17 O18 O15 93.9(17) . . ?
P1 O18 O23 55.7(12) . . ?
O17 O18 O23 93.9(17) . . ?
O15 O18 O23 89.1(15) . . ?
P1 O18 W1 127.2(12) . . ?
O17 O18 W1 70.0(11) . . ?
O15 O18 W1 133.8(14) . . ?
O23 O18 W1 133.4(14) . . ?
P1 O18 W7 123.2(13) . . ?
O17 O18 W7 131.6(15) . . ?
O15 O18 W7 66.9(11) . . ?
O23 O18 W7 127.8(13) . . ?
W1 O18 W7 91.4(8) . . ?
P1 O18 W6 124.0(13) . . ?
O17 O18 W6 133.7(15) . . ?
O15 O18 W6 126.4(13) . . ?
O23 O18 W6 68.3(12) . . ?
W1 O18 W6 91.3(8) . . ?
W7 O18 W6 89.1(7) . . ?
W2 O21 W5 137.3(11) . . ?
W5 O22 W7 136.1(10) . . ?
C11 C1 N8 108(2) . . ?
C11 C1 H1A 125.8 . . ?
N8 C1 H1A 125.8 . . ?
C14 C2 N7 108(2) . . ?
C14 C2 H2A 125.8 . . ?
N7 C2 H2A 125.8 . . ?
C4 C3 C8 122(2) . . ?
C4 C3 H3A 118.9 . . ?
C8 C3 H3A 118.9 . . ?
C22 C4 C3 121(2) . . ?
C22 C4 N4 119(2) . . ?
C3 C4 N4 120(2) . . ?
C21 C5 C16 118(2) . . ?
C21 C5 C6 123(2) . . ?
C16 C5 C6 119(2) . . ?
N9 C6 C5 110.8(19) . . ?
N9 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N9 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 N8 104(2) . . ?
N4 C7 H7A 127.9 . . ?
N8 C7 H7A 127.9 . . ?
C3 C8 C10 119(2) . . ?
C3 C8 H8A 120.6 . . ?
C10 C8 H8A 120.6 . . ?
N3 C9 N2 110.7(18) . . ?
N3 C9 H9A 124.6 . . ?
N2 C9 H9A 124.6 . . ?
C23 C10 C8 119(2) . . ?
C23 C10 C12 120(2) . . ?
C8 C10 C12 122(2) . . ?
C1 C11 N4 107(2) . . ?
C1 C11 H11A 126.4 . . ?
N4 C11 H11A 126.4 . . ?
N3 C12 C10 114.4(19) . . ?
N3 C12 H12A 108.7 . . ?
C10 C12 H12A 108.7 . . ?
N3 C12 H12B 108.7 . . ?
C10 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N6 C13 N7 115(2) . . ?
N6 C13 H13A 122.5 . . ?
N7 C13 H13A 122.5 . . ?
C2 C14 N6 106(2) . . ?
C2 C14 H14A 127.1 . . ?
N6 C14 H14A 127.1 . . ?
C18 C16 C5 122(2) . . ?
C18 C16 H16A 119.1 . . ?
C5 C16 H16A 119.1 . . ?
N9 C17 N1 106.5(18) . . ?
N9 C17 H17A 126.8 . . ?
N1 C17 H17A 126.8 . . ?
C20 C18 C16 119(2) . . ?
C20 C18 H18A 120.7 . . ?
C16 C18 H18A 120.7 . . ?
C20 C19 C21 119(2) . . ?
C20 C19 H19A 120.7 . . ?
C21 C19 H19A 120.7 . . ?
C19 C20 C18 121(2) . . ?
C19 C20 N6 120(2) . . ?
C18 C20 N6 119(2) . . ?
C5 C21 C19 122(2) . . ?
C5 C21 H21A 119.0 . . ?
C19 C21 H21A 119.0 . . ?
C4 C22 C23 116(2) . . ?
C4 C22 H22A 122.1 . . ?
C23 C22 H22A 122.1 . . ?
C10 C23 C22 124(2) . . ?
C10 C23 H23A 118.1 . . ?
C22 C23 H23A 118.1 . . ?
N5 C24 N2 118(2) . . ?
N5 C24 H24A 121.0 . . ?
N2 C24 H24A 121.0 . . ?
C17 N1 C15 102.7(16) . . ?
C17 N1 Cu1 123.7(14) . . ?
C15 N1 Cu1 130.4(14) . . ?
C9 N3 N5 109.3(17) . . ?
C9 N3 C12 128.4(18) . . ?
N5 N3 C12 122.2(17) . . ?
C7 N4 C11 111(2) . . ?
C7 N4 C4 124(2) . . ?
C11 N4 C4 125.1(19) . . ?
C24 N5 N3 101.7(17) . . ?
C13 N6 C14 107(2) . . ?
C13 N6 C20 128(2) . . ?
C14 N6 C20 124.9(19) . . ?
C13 N7 C2 103(2) . . ?
C1 N8 C7 109(2) . . ?
C17 N9 N10 113.8(19) . . ?
C17 N9 C6 126.8(18) . . ?
N10 N9 C6 119.0(18) . . ?
N1 Cu1 N1 178.3(9) 2_455 . ?
N1 Cu1 N2 93.6(6) 2_455 2_455 ?
N1 Cu1 N2 86.4(6) . 2_455 ?
N1 Cu1 N2 86.4(6) 2_455 . ?
N1 Cu1 N2 93.6(6) . . ?
N2 Cu1 N2 178.1(9) 2_455 . ?
N1 Cu1 O13 89.1(5) 2_455 1_545 ?
N1 Cu1 O13 89.1(5) . 1_545 ?
N2 Cu1 O13 89.0(5) 2_455 1_545 ?
N2 Cu1 O13 89.0(5) . 1_545 ?
N1 Cu1 O16 90.9(5) 2_455 . ?
N1 Cu1 O16 90.9(5) . . ?
N2 Cu1 O16 91.0(5) 2_455 . ?
N2 Cu1 O16 91.0(5) . . ?
O13 Cu1 O16 180.000(7) 1_545 . ?
W3 O16 Cu1 180.000(1) . . ?
C9 N2 C24 100.2(16) . . ?
C9 N2 Cu1 128.8(14) . . ?
C24 N2 Cu1 129.8(14) . . ?
O18 P1 O18 179.3(19) . 2_455 ?
O18 P1 O17 67.8(13) . . ?
O18 P1 O17 112.2(13) 2_455 . ?
O18 P1 O17 112.2(13) . 2_455 ?
O18 P1 O17 67.8(13) 2_455 2_455 ?
O17 P1 O17 178.1(19) . 2_455 ?
O18 P1 O23 107.2(14) . 2_455 ?
O18 P1 O23 72.2(14) 2_455 2_455 ?
O17 P1 O23 70.8(13) . 2_455 ?
O17 P1 O23 110.9(14) 2_455 2_455 ?
O18 P1 O23 72.2(14) . . ?
O18 P1 O23 107.2(14) 2_455 . ?
O17 P1 O23 110.9(14) . . ?
O17 P1 O23 70.8(13) 2_455 . ?
O23 P1 O23 71(2) 2_455 . ?
O18 P1 O15 71.7(13) . . ?
O18 P1 O15 108.9(14) 2_455 . ?
O17 P1 O15 110.2(13) . . ?
O17 P1 O15 68.1(13) 2_455 . ?
O23 P1 O15 177.8(15) 2_455 . ?
O23 P1 O15 107.2(12) . . ?
O18 P1 O15 108.9(14) . 2_455 ?
O18 P1 O15 71.7(13) 2_455 2_455 ?
O17 P1 O15 68.1(13) . 2_455 ?
O17 P1 O15 110.2(13) 2_455 2_455 ?
O23 P1 O15 107.2(12) 2_455 2_455 ?
O23 P1 O15 177.8(15) . 2_455 ?
O15 P1 O15 75.0(18) . 2_455 ?
W5 O13 Cu1 180.000(2) . 1_565 ?
N10 C15 N1 112.9(18) . . ?
N10 C15 H15A 123.5 . . ?
N1 C15 H15A 123.5 . . ?
C15 N10 N9 104.0(18) . . ?
P1 O15 O17 54.7(11) . 2_455 ?
P1 O15 O18 52.0(10) . . ?
O17 O15 O18 90.4(15) 2_455 . ?
P1 O15 W2 126.4(13) . 2_455 ?
O17 O15 W2 71.6(11) 2_455 2_455 ?
O18 O15 W2 135.9(15) . 2_455 ?
P1 O15 W5 119.6(13) . . ?
O17 O15 W5 129.5(16) 2_455 . ?
O18 O15 W5 127.3(14) . . ?
W2 O15 W5 93.3(8) 2_455 . ?
P1 O15 W7 123.0(13) . . ?
O17 O15 W7 134.8(16) 2_455 . ?
O18 O15 W7 71.0(12) . . ?
W2 O15 W7 93.3(9) 2_455 . ?
W5 O15 W7 92.7(8) . . ?
P1 O23 O17 53.8(11) . 2_455 ?
P1 O23 O18 52.1(11) . . ?
O17 O23 O18 88.7(16) 2_455 . ?
P1 O23 O23 54.7(10) . 2_455 ?
O17 O23 O23 90.1(18) 2_455 2_455 ?
O18 O23 O23 86.0(16) . 2_455 ?
P1 O23 W3 122.8(15) . . ?
O17 O23 W3 132.4(17) 2_455 . ?
O18 O23 W3 128.8(15) . . ?
O23 O23 W3 68.1(6) 2_455 . ?
P1 O23 W4 124.6(14) . 2_455 ?
O17 O23 W4 70.8(11) 2_455 2_455 ?
O18 O23 W4 132.9(15) . 2_455 ?
O23 O23 W4 134(2) 2_455 2_455 ?
W3 O23 W4 94.0(9) . 2_455 ?
P1 O23 W6 122.2(14) . . ?
O17 O23 W6 131.6(16) 2_455 . ?
O18 O23 W6 70.1(12) . . ?
O23 O23 W6 129(2) 2_455 . ?
W3 O23 W6 92.4(9) . . ?
W4 O23 W6 92.2(9) 2_455 . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.485
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.359
_database_code_depnum_ccdc_archive 'CCDC 1016816'
#######################################################################
#
#                 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_yy

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 Cu2 Mo8 N10 O32'
_chemical_formula_weight         1869.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   23.853(5)
_cell_length_b                   8.985(5)
_cell_length_c                   22.923(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 103.685(5)
_cell_angle_gamma                90.000
_cell_volume                     4773(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4477
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.18

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3544
_exptl_absorpt_coefficient_mu    3.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12459
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4700
_reflns_number_gt                3747
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0678P)²+250.6707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4673
_refine_ls_number_parameters     346
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.069
_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
Mo1 Mo 0.53057(4) 0.18374(9) 0.00517(4) 0.0194(2) Uani 1 1 d . . .
Mo2 Mo 0.44863(4) 0.03145(10) 0.10010(4) 0.0239(2) Uani 1 1 d . . .
Mo3 Mo 0.60625(4) -0.15503(10) 0.04383(4) 0.0257(3) Uani 1 1 d . . .
Mo4 Mo 0.58870(5) 0.06445(11) 0.15045(4) 0.0266(3) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.4970(2) 0.2500 0.0294(5) Uani 1 2 d S . .
Cu2 Cu 0.7500 -0.2500 0.0000 0.0933(12) Uani 1 2 d SU . .
O1 O 0.5252(3) -0.0397(8) 0.0590(3) 0.0200(15) Uani 1 1 d . . .
O2 O 0.6007(4) -0.3043(10) 0.0864(4) 0.041(2) Uani 1 1 d . . .
O3 O 0.5297(4) 0.3319(9) -0.0402(4) 0.0327(19) Uani 1 1 d . . .
O4 O 0.3920(4) 0.1280(10) 0.1124(4) 0.038(2) Uani 1 1 d . . .
O5 O 0.5863(3) 0.0568(8) -0.0209(3) 0.0230(16) Uani 1 1 d . . .
O6 O 0.6653(4) -0.1906(9) 0.0146(4) 0.039(2) Uani 1 1 d U . .
O7 O 0.4904(5) 0.4747(11) 0.1437(4) 0.052(3) Uani 1 1 d . . .
O8 O 0.6388(3) -0.0100(9) 0.1028(4) 0.0299(18) Uani 1 1 d . . .
O9 O 0.5861(4) -0.0884(10) 0.1922(4) 0.044(2) Uani 1 1 d . . .
O10 O 0.5112(4) 0.1401(9) 0.1477(3) 0.0311(19) Uani 1 1 d . . .
O12 O 0.5000 0.7222(13) 0.2500 0.040(3) Uani 1 2 d S . .
O13 O 0.5000 0.2745(12) 0.2500 0.043(3) Uani 1 2 d S . .
O14 O 0.5745(3) 0.2367(8) 0.0742(3) 0.0249(16) Uani 1 1 d . . .
O15 O 0.6314(4) 0.1839(10) 0.1979(4) 0.039(2) Uani 1 1 d . . .
O16 O 0.4571(3) 0.2062(8) 0.0267(3) 0.0233(16) Uani 1 1 d . . .
O17 O 0.4509(4) -0.1279(10) 0.1417(4) 0.035(2) Uani 1 1 d . . .
O11 O 0.7733(7) -0.3278(19) 0.0846(7) 0.095(5) Uani 1 1 d . . .
C1 C 0.6965(6) 0.4179(14) 0.1378(6) 0.040(3) Uani 1 1 d . . .
H1A H 0.6576 0.4427 0.1304 0.048 Uiso 1 1 calc R . .
C2 C 0.7729(6) 0.2753(13) 0.1161(5) 0.033(3) Uani 1 1 d . . .
C3 C 0.6142(6) 0.5768(14) 0.2285(7) 0.041(3) Uani 1 1 d . . .
H3A H 0.5973 0.6398 0.1970 0.049 Uiso 1 1 calc R . .
C4 C 0.7163(7) 0.6077(17) 0.2216(7) 0.053(4) Uani 1 1 d . . .
H4A H 0.7484 0.6381 0.2539 0.064 Uiso 1 1 calc R . .
H4B H 0.7031 0.6944 0.1969 0.064 Uiso 1 1 calc R . .
C5 C 0.8134(6) 0.3455(14) 0.1594(6) 0.036(3) Uani 1 1 d . . .
H5A H 0.8523 0.3216 0.1662 0.043 Uiso 1 1 calc R . .
C6 C 0.7370(6) 0.4895(14) 0.1834(6) 0.040(3) Uani 1 1 d . . .
C7 C 0.7151(6) 0.3113(15) 0.1046(6) 0.041(3) Uani 1 1 d . . .
H7A H 0.6888 0.2627 0.0741 0.050 Uiso 1 1 calc R . .
C8 C 0.7940(6) 0.4544(15) 0.1930(6) 0.040(3) Uani 1 1 d . . .
H8A H 0.8206 0.5044 0.2228 0.048 Uiso 1 1 calc R . .
C9 C 0.7614(8) 0.0321(16) 0.0629(8) 0.058(5) Uani 1 1 d . . .
H9A H 0.7254 0.0098 0.0699 0.070 Uiso 1 1 calc R . .
C10 C 0.6277(7) 0.4256(16) 0.2990(6) 0.047(4) Uani 1 1 d . . .
H10A H 0.6208 0.3589 0.3275 0.056 Uiso 1 1 calc R . .
C11 C 0.8421(9) 0.0204(19) 0.0373(9) 0.071(6) Uani 1 1 d . . .
H11A H 0.8717 -0.0168 0.0213 0.086 Uiso 1 1 calc R . .
C12 C 0.8435(7) 0.1465(16) 0.0654(7) 0.048(4) Uani 1 1 d . . .
H12A H 0.8737 0.2149 0.0730 0.057 Uiso 1 1 calc R . .
N1 N 0.7922(5) 0.1590(11) 0.0815(5) 0.038(3) Uani 1 1 d . . .
N2 N 0.7894(7) -0.0512(13) 0.0346(7) 0.067(4) Uani 1 1 d . . .
N3 N 0.6699(5) 0.5528(12) 0.2467(5) 0.040(3) Uani 1 1 d . . .
N4 N 0.5850(5) 0.4999(11) 0.2608(5) 0.035(2) Uani 1 1 d . . .
N5 N 0.6794(6) 0.4557(14) 0.2924(6) 0.049(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O3 1.687(7) . ?
Mo1 O14 1.743(7) . ?
Mo1 O16 1.940(8) . ?
Mo1 O5 1.950(7) . ?
Mo1 O1 2.164(7) 5_655 ?
Mo1 O1 2.376(7) . ?
Mo1 Mo3 3.2007(15) 5_655 ?
Mo2 O4 1.684(9) . ?
Mo2 O17 1.714(8) . ?
Mo2 O10 1.898(8) . ?
Mo2 O5 1.976(7) 5_655 ?
Mo2 O1 2.332(7) . ?
Mo2 O16 2.345(7) . ?
Mo3 O2 1.682(9) . ?
Mo3 O6 1.725(9) . ?
Mo3 O8 1.906(8) . ?
Mo3 O16 1.989(7) 5_655 ?
Mo3 O1 2.293(7) . ?
Mo3 O5 2.391(7) . ?
Mo3 Mo1 3.2007(16) 5_655 ?
Mo4 O9 1.683(9) . ?
Mo4 O15 1.688(8) . ?
Mo4 O8 1.920(8) . ?
Mo4 O10 1.957(9) . ?
Mo4 O14 2.299(7) . ?
Mo4 O1 2.462(7) . ?
Cu1 N4 1.984(11) . ?
Cu1 N4 1.984(11) 2_655 ?
Cu1 O13 2.000(11) . ?
Cu1 O12 2.023(12) . ?
Cu1 O7 2.400(9) . ?
Cu1 O7 2.400(9) 2_655 ?
Cu2 O11 2.013(14) . ?
Cu2 O11 2.013(14) 7_645 ?
Cu2 N2 2.085(12) . ?
Cu2 N2 2.085(12) 7_645 ?
Cu2 O6 2.192(9) 7_645 ?
Cu2 O6 2.192(9) . ?
O1 Mo1 2.164(7) 5_655 ?
O5 Mo2 1.976(7) 5_655 ?
O16 Mo3 1.989(7) 5_655 ?
C1 C7 1.362(18) . ?
C1 C6 1.400(19) . ?
C1 H1A 0.9300 . ?
C2 C5 1.364(17) . ?
C2 C7 1.381(18) . ?
C2 N1 1.451(15) . ?
C3 N3 1.314(18) . ?
C3 N4 1.324(16) . ?
C3 H3A 0.9300 . ?
C4 N3 1.451(18) . ?
C4 C6 1.530(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C8 1.391(17) . ?
C5 H5A 0.9300 . ?
C6 C8 1.361(19) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 N2 1.279(19) . ?
C9 N1 1.369(16) . ?
C9 H9A 0.9300 . ?
C10 N5 1.305(19) . ?
C10 N4 1.351(18) . ?
C10 H10A 0.9300 . ?
C11 C12 1.30(2) . ?
C11 N2 1.40(2) . ?
C11 H11A 0.9300 . ?
C12 N1 1.365(17) . ?
C12 H12A 0.9300 . ?
N3 N5 1.340(17) . ?

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
O3 Mo1 O14 105.2(4) . . ?
O3 Mo1 O16 101.2(4) . . ?
O14 Mo1 O16 97.2(3) . . ?
O3 Mo1 O5 100.5(4) . . ?
O14 Mo1 O5 97.5(3) . . ?
O16 Mo1 O5 149.5(3) . . ?
O3 Mo1 O1 97.9(3) . 5_655 ?
O14 Mo1 O1 157.0(3) . 5_655 ?
O16 Mo1 O1 77.8(3) . 5_655 ?
O5 Mo1 O1 78.2(3) . 5_655 ?
O3 Mo1 O1 173.2(3) . . ?
O14 Mo1 O1 81.6(3) . . ?
O16 Mo1 O1 78.0(3) . . ?
O5 Mo1 O1 77.9(3) . . ?
O1 Mo1 O1 75.4(3) 5_655 . ?
O3 Mo1 Mo3 89.1(3) . 5_655 ?
O14 Mo1 Mo3 133.1(3) . 5_655 ?
O16 Mo1 Mo3 35.9(2) . 5_655 ?
O5 Mo1 Mo3 123.9(2) . 5_655 ?
O1 Mo1 Mo3 45.72(19) 5_655 5_655 ?
O1 Mo1 Mo3 86.45(18) . 5_655 ?
O4 Mo2 O17 105.0(4) . . ?
O4 Mo2 O10 101.0(4) . . ?
O17 Mo2 O10 101.1(4) . . ?
O4 Mo2 O5 100.3(4) . 5_655 ?
O17 Mo2 O5 97.3(4) . 5_655 ?
O10 Mo2 O5 147.0(3) . 5_655 ?
O4 Mo2 O1 160.7(3) . . ?
O17 Mo2 O1 94.1(3) . . ?
O10 Mo2 O1 77.8(3) . . ?
O5 Mo2 O1 73.7(3) 5_655 . ?
O4 Mo2 O16 89.1(4) . . ?
O17 Mo2 O16 164.1(3) . . ?
O10 Mo2 O16 83.0(3) . . ?
O5 Mo2 O16 72.5(3) 5_655 . ?
O1 Mo2 O16 71.7(2) . . ?
O2 Mo3 O6 105.1(4) . . ?
O2 Mo3 O8 102.0(4) . . ?
O6 Mo3 O8 99.7(4) . . ?
O2 Mo3 O16 98.0(4) . 5_655 ?
O6 Mo3 O16 100.1(4) . 5_655 ?
O8 Mo3 O16 147.0(3) . 5_655 ?
O2 Mo3 O1 95.0(4) . . ?
O6 Mo3 O1 159.7(3) . . ?
O8 Mo3 O1 78.5(3) . . ?
O16 Mo3 O1 73.8(3) 5_655 . ?
O2 Mo3 O5 164.4(4) . . ?
O6 Mo3 O5 88.1(3) . . ?
O8 Mo3 O5 83.3(3) . . ?
O16 Mo3 O5 71.2(3) 5_655 . ?
O1 Mo3 O5 71.5(2) . . ?
O2 Mo3 Mo1 85.7(3) . 5_655 ?
O6 Mo3 Mo1 135.0(3) . 5_655 ?
O8 Mo3 Mo1 121.0(2) . 5_655 ?
O16 Mo3 Mo1 34.9(2) 5_655 5_655 ?
O1 Mo3 Mo1 42.51(18) . 5_655 ?
O5 Mo3 Mo1 79.04(18) . 5_655 ?
O9 Mo4 O15 104.5(4) . . ?
O9 Mo4 O8 98.7(4) . . ?
O15 Mo4 O8 103.0(4) . . ?
O9 Mo4 O10 98.0(4) . . ?
O15 Mo4 O10 102.8(4) . . ?
O8 Mo4 O10 144.5(3) . . ?
O9 Mo4 O14 164.3(4) . . ?
O15 Mo4 O14 91.1(4) . . ?
O8 Mo4 O14 78.6(3) . . ?
O10 Mo4 O14 76.9(3) . . ?
O9 Mo4 O1 94.3(4) . . ?
O15 Mo4 O1 161.1(4) . . ?
O8 Mo4 O1 74.0(3) . . ?
O10 Mo4 O1 73.6(3) . . ?
O14 Mo4 O1 70.0(2) . . ?
N4 Cu1 N4 178.5(6) . 2_655 ?
N4 Cu1 O13 90.7(3) . . ?
N4 Cu1 O13 90.7(3) 2_655 . ?
N4 Cu1 O12 89.3(3) . . ?
N4 Cu1 O12 89.3(3) 2_655 . ?
O13 Cu1 O12 180.000(3) . . ?
N4 Cu1 O7 88.7(4) . . ?
N4 Cu1 O7 91.4(4) 2_655 . ?
O13 Cu1 O7 85.2(2) . . ?
O12 Cu1 O7 94.8(2) . . ?
N4 Cu1 O7 91.4(4) . 2_655 ?
N4 Cu1 O7 88.7(4) 2_655 2_655 ?
O13 Cu1 O7 85.2(2) . 2_655 ?
O12 Cu1 O7 94.8(2) . 2_655 ?
O7 Cu1 O7 170.4(5) . 2_655 ?
O11 Cu2 O11 180.0(9) . 7_645 ?
O11 Cu2 N2 86.2(6) . . ?
O11 Cu2 N2 93.8(6) 7_645 . ?
O11 Cu2 N2 93.8(6) . 7_645 ?
O11 Cu2 N2 86.2(6) 7_645 7_645 ?
N2 Cu2 N2 180.0(14) . 7_645 ?
O11 Cu2 O6 90.5(5) . 7_645 ?
O11 Cu2 O6 89.5(5) 7_645 7_645 ?
N2 Cu2 O6 85.3(5) . 7_645 ?
N2 Cu2 O6 94.7(5) 7_645 7_645 ?
O11 Cu2 O6 89.5(5) . . ?
O11 Cu2 O6 90.5(5) 7_645 . ?
N2 Cu2 O6 94.7(5) . . ?
N2 Cu2 O6 85.3(5) 7_645 . ?
O6 Cu2 O6 180.0(4) 7_645 . ?
Mo1 O1 Mo3 91.8(2) 5_655 . ?
Mo1 O1 Mo2 91.4(3) 5_655 . ?
Mo3 O1 Mo2 162.6(3) . . ?
Mo1 O1 Mo1 104.6(3) 5_655 . ?
Mo3 O1 Mo1 98.7(3) . . ?
Mo2 O1 Mo1 97.0(3) . . ?
Mo1 O1 Mo4 164.1(3) 5_655 . ?
Mo3 O1 Mo4 86.0(2) . . ?
Mo2 O1 Mo4 86.3(2) . . ?
Mo1 O1 Mo4 91.3(2) . . ?
Mo1 O5 Mo2 110.2(4) . 5_655 ?
Mo1 O5 Mo3 109.0(3) . . ?
Mo2 O5 Mo3 103.3(3) 5_655 . ?
Mo3 O6 Cu2 166.2(5) . . ?
Mo3 O8 Mo4 115.9(4) . . ?
Mo2 O10 Mo4 116.6(4) . . ?
Mo1 O14 Mo4 117.1(4) . . ?
Mo1 O16 Mo3 109.1(3) . 5_655 ?
Mo1 O16 Mo2 110.5(3) . . ?
Mo3 O16 Mo2 104.5(3) 5_655 . ?
C7 C1 C6 118.9(13) . . ?
C7 C1 H1A 120.6 . . ?
C6 C1 H1A 120.6 . . ?
C5 C2 C7 122.2(12) . . ?
C5 C2 N1 118.1(12) . . ?
C7 C2 N1 119.7(11) . . ?
N3 C3 N4 111.2(13) . . ?
N3 C3 H3A 124.4 . . ?
N4 C3 H3A 124.4 . . ?
N3 C4 C6 111.7(11) . . ?
N3 C4 H4A 109.3 . . ?
C6 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C6 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C2 C5 C8 117.3(12) . . ?
C2 C5 H5A 121.4 . . ?
C8 C5 H5A 121.4 . . ?
C8 C6 C1 120.0(12) . . ?
C8 C6 C4 120.8(13) . . ?
C1 C6 C4 119.1(13) . . ?
C1 C7 C2 120.0(13) . . ?
C1 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C6 C8 C5 121.5(12) . . ?
C6 C8 H8A 119.2 . . ?
C5 C8 H8A 119.2 . . ?
N2 C9 N1 109.8(14) . . ?
N2 C9 H9A 125.1 . . ?
N1 C9 H9A 125.1 . . ?
N5 C10 N4 114.2(13) . . ?
N5 C10 H10A 122.9 . . ?
N4 C10 H10A 122.9 . . ?
C12 C11 N2 109.9(14) . . ?
C12 C11 H11A 125.0 . . ?
N2 C11 H11A 125.0 . . ?
C11 C12 N1 106.6(14) . . ?
C11 C12 H12A 126.7 . . ?
N1 C12 H12A 126.7 . . ?
C12 N1 C9 107.4(11) . . ?
C12 N1 C2 128.9(11) . . ?
C9 N1 C2 123.6(11) . . ?
C9 N2 C11 106.3(13) . . ?
C9 N2 Cu2 116.8(12) . . ?
C11 N2 Cu2 136.8(11) . . ?
C3 N3 N5 109.0(11) . . ?
C3 N3 C4 128.9(13) . . ?
N5 N3 C4 121.9(13) . . ?
C3 N4 C10 101.9(12) . . ?
C3 N4 Cu1 126.4(10) . . ?
C10 N4 Cu1 131.7(10) . . ?
C10 N5 N3 103.7(12) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.423
_refine_diff_density_min         -4.200
_refine_diff_density_rms         0.249
_database_code_depnum_ccdc_archive 'CCDC 1016821'
