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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H62 Cu2 Mo8 N16 O26'
_chemical_formula_weight         2317.86

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   P21/c

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

_cell_length_a                   14.4906(4)
_cell_length_b                   13.7504(5)
_cell_length_c                   18.9091(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.280(3)
_cell_angle_gamma                90.00
_cell_volume                     3751.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4059
_cell_measurement_theta_min      3.0650
_cell_measurement_theta_max      29.2022

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.6758
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14215
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6589
_reflns_number_gt                4485
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement, the command 'omit-3 50' was used to remove the weak
 reflections above 50 degree. 
 During the anisotropical refinement, the C29 and C30 atoms on the organic
 ligand possess ADP problems. Thus, the restrained command 'ISOR' was used
 to restrain these two atoms so as to avoid such problem.
 The command in the INS file is as follows:
 ISOR 0.005 C29 C30
 
 Furthermore, the C29-C30 bond in the organic ligand possesses unreasonable 
 distance. Thus, the restrained command 'DFIX' was used to
 fix this unreasonable C-C bond in the ligands. 
 The command in the INS file is as follows: 
 DFIX 1.40 0.01 C29 C30
 All above refinement led to a restraints value of 13.
;

_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)+(0.0282P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6589
_refine_ls_number_parameters     505
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.964
_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
Cu1 Cu 0.02195(6) 0.41688(6) 0.30279(5) 0.0437(3) Uani 1 1 d . . .
Mo1 Mo 0.50638(3) 0.52628(3) 0.09303(3) 0.01770(13) Uani 1 1 d . . .
Mo2 Mo 0.56406(4) 0.28180(4) 0.10148(3) 0.02933(16) Uani 1 1 d . . .
Mo3 Mo 0.62411(4) 0.66237(4) -0.00315(3) 0.02501(15) Uani 1 1 d . . .
Mo4 Mo 0.68166(3) 0.41850(4) 0.00170(3) 0.02605(15) Uani 1 1 d . . .
O1 O 0.7372(3) 0.6750(3) -0.0159(2) 0.0372(11) Uani 1 1 d . . .
O2 O 0.5683(3) 0.7119(3) -0.0909(2) 0.0282(10) Uani 1 1 d . . .
O3 O 0.5236(2) 0.4024(3) 0.0076(2) 0.0220(9) Uani 1 1 d . . .
O4 O 0.5863(3) 0.2316(3) 0.1835(3) 0.0437(13) Uani 1 1 d . . .
O5 O 0.6760(3) 0.3526(3) 0.0890(2) 0.0305(10) Uani 1 1 d . . .
O6 O 0.5369(3) 0.4294(3) 0.1514(2) 0.0268(10) Uani 1 1 d . . .
O7 O 0.7908(3) 0.4643(3) 0.0112(3) 0.0397(12) Uani 1 1 d . . .
O8 O 0.5782(3) 0.1896(3) 0.0438(3) 0.0435(13) Uani 1 1 d . . .
O9 O 0.6018(3) 0.7530(3) 0.0531(2) 0.0391(12) Uani 1 1 d . . .
O10 O 0.3792(3) 0.4858(3) 0.0668(2) 0.0264(10) Uani 1 1 d . . .
O11 O 0.6297(2) 0.5528(3) 0.0660(2) 0.0251(10) Uani 1 1 d . . .
O12 O 0.6878(3) 0.3242(3) -0.0557(2) 0.0373(11) Uani 1 1 d . . .
O13 O 0.4893(3) 0.6197(3) 0.1477(2) 0.0355(11) Uani 1 1 d . . .
C1 C 0.0231(5) 0.5745(5) 0.4220(4) 0.0445(19) Uani 1 1 d . . .
H1A H -0.0310 0.5434 0.4358 0.053 Uiso 1 1 calc R . .
C2 C 0.0548(6) 0.6563(6) 0.4589(4) 0.060(2) Uani 1 1 d . . .
H2A H 0.0251 0.6790 0.4984 0.072 Uiso 1 1 calc R . .
C3 C 0.1296(6) 0.7036(6) 0.4373(5) 0.067(3) Uani 1 1 d . . .
H3A H 0.1522 0.7609 0.4611 0.080 Uiso 1 1 calc R . .
C4 C 0.1726(5) 0.6676(5) 0.3804(4) 0.053(2) Uani 1 1 d . . .
H4A H 0.2254 0.6991 0.3647 0.063 Uiso 1 1 calc R . .
C5 C 0.1365(4) 0.5838(4) 0.3465(4) 0.0335(17) Uani 1 1 d . . .
C6 C 0.1747(4) 0.5405(4) 0.2851(4) 0.0314(16) Uani 1 1 d . . .
C7 C 0.2539(4) 0.5612(5) 0.2515(4) 0.0384(18) Uani 1 1 d . . .
H7A H 0.2995 0.6092 0.2645 0.046 Uiso 1 1 calc R . .
C8 C 0.2520(5) 0.4982(5) 0.1962(4) 0.0387(18) Uani 1 1 d . . .
H8A H 0.2977 0.4925 0.1635 0.046 Uiso 1 1 calc R . .
C9 C 0.1410(5) 0.3664(5) 0.1481(4) 0.048(2) Uani 1 1 d . . .
H9A H 0.1766 0.3666 0.1059 0.057 Uiso 1 1 calc R . .
H9B H 0.0748 0.3768 0.1318 0.057 Uiso 1 1 calc R . .
C10 C 0.1523(5) 0.2699(5) 0.1850(4) 0.0390(18) Uani 1 1 d . . .
C11 C 0.0773(5) 0.2218(5) 0.2081(4) 0.0402(18) Uani 1 1 d . . .
H11A H 0.0169 0.2477 0.1973 0.048 Uiso 1 1 calc R . .
C12 C 0.0880(5) 0.1370(5) 0.2467(4) 0.0383(18) Uani 1 1 d . . .
H12A H 0.0349 0.1050 0.2615 0.046 Uiso 1 1 calc R . .
C13 C 0.1742(5) 0.0981(4) 0.2642(4) 0.0354(17) Uani 1 1 d . . .
C14 C 0.2510(5) 0.1463(5) 0.2405(4) 0.049(2) Uani 1 1 d . . .
H14A H 0.3114 0.1206 0.2520 0.059 Uiso 1 1 calc R . .
C15 C 0.2401(5) 0.2304(5) 0.2008(4) 0.050(2) Uani 1 1 d . . .
H15A H 0.2926 0.2613 0.1842 0.060 Uiso 1 1 calc R . .
C16 C 0.1868(5) 0.0046(4) 0.3045(4) 0.0386(18) Uani 1 1 d . . .
H16A H 0.2450 0.0076 0.3362 0.046 Uiso 1 1 calc R . .
H16B H 0.1348 -0.0040 0.3344 0.046 Uiso 1 1 calc R . .
C17 C 0.2658(5) -0.1257(5) 0.2391(4) 0.0349(17) Uani 1 1 d . . .
H17A H 0.3279 -0.1113 0.2567 0.042 Uiso 1 1 calc R . .
C18 C 0.2388(4) -0.1972(4) 0.1919(4) 0.0322(16) Uani 1 1 d . . .
H18A H 0.2771 -0.2426 0.1705 0.039 Uiso 1 1 calc R . .
C19 C 0.1430(4) -0.1893(4) 0.1819(3) 0.0251(14) Uani 1 1 d . . .
C20 C 0.0727(4) -0.2460(4) 0.1395(3) 0.0246(14) Uani 1 1 d . . .
C21 C 0.0948(4) -0.3298(4) 0.1049(3) 0.0315(16) Uani 1 1 d . . .
H21A H 0.1571 -0.3518 0.1065 0.038 Uiso 1 1 calc R . .
C22 C 0.0240(5) -0.3812(5) 0.0679(4) 0.0387(18) Uani 1 1 d . . .
H22A H 0.0370 -0.4401 0.0444 0.046 Uiso 1 1 calc R . .
C23 C -0.0653(5) -0.3466(5) 0.0653(4) 0.0408(18) Uani 1 1 d . . .
H23A H -0.1149 -0.3806 0.0399 0.049 Uiso 1 1 calc R . .
C24 C -0.0807(5) -0.2613(5) 0.1004(4) 0.0395(18) Uani 1 1 d . . .
H24A H -0.1423 -0.2370 0.0979 0.047 Uiso 1 1 calc R . .
C25 C 0.5122(6) 0.5086(6) 0.3193(5) 0.061(2) Uani 1 1 d . . .
H25A H 0.4803 0.5418 0.2803 0.073 Uiso 1 1 calc R . .
C26 C 0.5721(6) 0.5472(7) 0.3686(6) 0.067(3) Uani 1 1 d . . .
H26A H 0.5897 0.6137 0.3722 0.080 Uiso 1 1 calc R . .
C27 C 0.5624(6) 0.3944(7) 0.3922(5) 0.067(3) Uani 1 1 d . . .
H27A H 0.5721 0.3330 0.4147 0.081 Uiso 1 1 calc R . .
C28 C 0.4434(6) 0.3430(5) 0.2957(4) 0.063(2) Uani 1 1 d . . .
H28A H 0.4507 0.2784 0.3174 0.094 Uiso 1 1 calc R . .
H28B H 0.4591 0.3399 0.2464 0.094 Uiso 1 1 calc R . .
H28C H 0.3791 0.3646 0.2965 0.094 Uiso 1 1 calc R . .
C29 C 0.6699(10) 0.4916(11) 0.4814(8) 0.154(5) Uani 1 1 d DU . .
H29A H 0.6388 0.5344 0.5139 0.184 Uiso 1 1 calc R . .
H29B H 0.6825 0.4286 0.5057 0.184 Uiso 1 1 calc R . .
C30 C 0.7530(10) 0.5334(13) 0.4673(10) 0.206(8) Uani 1 1 d DU . .
H30A H 0.7931 0.5403 0.5117 0.308 Uiso 1 1 calc R . .
H30B H 0.7412 0.5976 0.4459 0.308 Uiso 1 1 calc R . .
H30C H 0.7836 0.4919 0.4344 0.308 Uiso 1 1 calc R . .
N1 N 0.0637(3) 0.5370(4) 0.3684(3) 0.0320(13) Uani 1 1 d . . .
N2 N 0.1261(4) 0.4693(4) 0.2512(3) 0.0336(13) Uani 1 1 d . . .
N3 N 0.1735(4) 0.4451(4) 0.1958(3) 0.0365(14) Uani 1 1 d . . .
N4 N 0.1903(4) -0.0794(3) 0.2563(3) 0.0295(13) Uani 1 1 d . . .
N5 N 0.1132(3) -0.1162(4) 0.2214(3) 0.0293(13) Uani 1 1 d . . .
N6 N -0.0142(3) -0.2105(4) 0.1377(3) 0.0288(13) Uani 1 1 d . . .
N7 N 0.5047(4) 0.4112(4) 0.3352(3) 0.0444(16) Uani 1 1 d . . .
N8 N 0.6039(5) 0.4744(7) 0.4128(4) 0.084(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
Cu1 N2 2.005(5) . ?
Cu1 N5 2.021(5) 2 ?
Cu1 N6 2.091(5) 2 ?
Cu1 N1 2.120(5) . ?
Mo1 O13 1.681(4) . ?
Mo1 O6 1.759(4) . ?
Mo1 O11 1.938(4) . ?
Mo1 O10 1.946(4) . ?
Mo1 O3 2.149(4) 3_665 ?
Mo1 O3 2.376(4) . ?
Mo1 Mo3 3.2080(7) . ?
Mo1 Mo4 3.2112(7) 3_665 ?
Mo2 O8 1.696(4) . ?
Mo2 O4 1.702(5) . ?
Mo2 O2 1.912(4) 3_665 ?
Mo2 O5 1.925(4) . ?
Mo2 O6 2.288(4) . ?
Mo2 O3 2.460(4) . ?
Mo3 O1 1.687(4) . ?
Mo3 O9 1.689(4) . ?
Mo3 O2 1.904(4) . ?
Mo3 O11 1.992(4) . ?
Mo3 O3 2.313(4) 3_665 ?
Mo3 O10 2.364(4) 3_665 ?
Mo4 O7 1.696(4) . ?
Mo4 O12 1.699(4) . ?
Mo4 O5 1.891(4) . ?
Mo4 O10 1.994(4) 3_665 ?
Mo4 O3 2.314(4) . ?
Mo4 O11 2.370(4) . ?
Mo4 Mo1 3.2112(7) 3_665 ?
O2 Mo2 1.912(4) 3_665 ?
O3 Mo1 2.149(4) 3_665 ?
O3 Mo3 2.313(4) 3_665 ?
O10 Mo4 1.994(4) 3_665 ?
O10 Mo3 2.364(4) 3_665 ?
C1 N1 1.322(8) . ?
C1 C2 1.380(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.358(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(9) . ?
C4 H4A 0.9500 . ?
C5 N1 1.334(7) . ?
C5 C6 1.458(9) . ?
C6 N2 1.334(8) . ?
C6 C7 1.392(8) . ?
C7 C8 1.356(9) . ?
C7 H7A 0.9500 . ?
C8 N3 1.351(8) . ?
C8 H8A 0.9500 . ?
C9 N3 1.459(8) . ?
C9 C10 1.501(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.377(9) . ?
C10 C15 1.390(9) . ?
C11 C12 1.377(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.371(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.404(9) . ?
C13 C16 1.496(9) . ?
C14 C15 1.380(10) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 N4 1.475(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N4 1.332(7) . ?
C17 C18 1.361(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(8) . ?
C18 H18A 0.9500 . ?
C19 N5 1.347(7) . ?
C19 C20 1.462(8) . ?
C20 N6 1.348(7) . ?
C20 C21 1.378(8) . ?
C21 C22 1.381(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.376(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(9) . ?
C23 H23A 0.9500 . ?
C24 N6 1.338(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.324(11) . ?
C25 N7 1.379(9) . ?
C25 H25A 0.9500 . ?
C26 N8 1.358(11) . ?
C26 H26A 0.9500 . ?
C27 N8 1.296(11) . ?
C27 N7 1.323(10) . ?
C27 H27A 0.9500 . ?
C28 N7 1.451(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.381(9) . ?
C29 N8 1.557(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N2 N3 1.346(7) . ?
N4 N5 1.344(7) . ?
N5 Cu1 2.021(5) 2_545 ?
N6 Cu1 2.091(5) 2_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N5 136.7(2) . 2 ?
N2 Cu1 N6 130.0(2) . 2 ?
N5 Cu1 N6 80.5(2) 2 2 ?
N2 Cu1 N1 79.5(2) . . ?
N5 Cu1 N1 121.7(2) 2 . ?
N6 Cu1 N1 111.4(2) 2 . ?
O13 Mo1 O6 103.6(2) . . ?
O13 Mo1 O11 102.13(18) . . ?
O6 Mo1 O11 97.08(17) . . ?
O13 Mo1 O10 100.72(18) . . ?
O6 Mo1 O10 96.93(17) . . ?
O11 Mo1 O10 149.45(17) . . ?
O13 Mo1 O3 99.59(18) . 3_665 ?
O6 Mo1 O3 156.76(17) . 3_665 ?
O11 Mo1 O3 78.25(15) . 3_665 ?
O10 Mo1 O3 78.18(15) . 3_665 ?
O13 Mo1 O3 174.94(18) . . ?
O6 Mo1 O3 81.23(16) . . ?
O11 Mo1 O3 78.35(14) . . ?
O10 Mo1 O3 77.15(14) . . ?
O3 Mo1 O3 75.53(14) 3_665 . ?
O13 Mo1 Mo3 91.06(15) . . ?
O6 Mo1 Mo3 132.92(12) . . ?
O11 Mo1 Mo3 35.84(11) . . ?
O10 Mo1 Mo3 124.26(12) . . ?
O3 Mo1 Mo3 46.10(10) 3_665 . ?
O3 Mo1 Mo3 86.46(9) . . ?
O13 Mo1 Mo4 89.82(15) . 3_665 ?
O6 Mo1 Mo4 132.83(13) . 3_665 ?
O11 Mo1 Mo4 124.33(12) . 3_665 ?
O10 Mo1 Mo4 35.90(11) . 3_665 ?
O3 Mo1 Mo4 46.08(9) 3_665 3_665 ?
O3 Mo1 Mo4 85.81(9) . 3_665 ?
Mo3 Mo1 Mo4 90.804(19) . 3_665 ?
O8 Mo2 O4 105.0(2) . . ?
O8 Mo2 O2 98.4(2) . 3_665 ?
O4 Mo2 O2 102.54(19) . 3_665 ?
O8 Mo2 O5 98.4(2) . . ?
O4 Mo2 O5 103.09(19) . . ?
O2 Mo2 O5 144.38(16) 3_665 . ?
O8 Mo2 O6 164.46(19) . . ?
O4 Mo2 O6 90.54(19) . . ?
O2 Mo2 O6 78.08(15) 3_665 . ?
O5 Mo2 O6 77.36(15) . . ?
O8 Mo2 O3 94.31(19) . . ?
O4 Mo2 O3 160.68(18) . . ?
O2 Mo2 O3 73.97(14) 3_665 . ?
O5 Mo2 O3 73.63(14) . . ?
O6 Mo2 O3 70.15(13) . . ?
O1 Mo3 O9 105.0(2) . . ?
O1 Mo3 O2 100.28(19) . . ?
O9 Mo3 O2 101.2(2) . . ?
O1 Mo3 O11 100.97(18) . . ?
O9 Mo3 O11 98.30(19) . . ?
O2 Mo3 O11 146.20(16) . . ?
O1 Mo3 O3 160.42(17) . 3_665 ?
O9 Mo3 O3 94.44(17) . 3_665 ?
O2 Mo3 O3 77.79(15) . 3_665 ?
O11 Mo3 O3 73.39(14) . 3_665 ?
O1 Mo3 O10 89.45(17) . 3_665 ?
O9 Mo3 O10 163.81(18) . 3_665 ?
O2 Mo3 O10 82.96(16) . 3_665 ?
O11 Mo3 O10 71.30(15) . 3_665 ?
O3 Mo3 O10 70.97(13) 3_665 3_665 ?
O1 Mo3 Mo1 135.68(15) . . ?
O9 Mo3 Mo1 86.05(15) . . ?
O2 Mo3 Mo1 119.83(11) . . ?
O11 Mo3 Mo1 34.74(10) . . ?
O3 Mo3 Mo1 42.04(9) 3_665 . ?
O10 Mo3 Mo1 78.40(9) 3_665 . ?
O7 Mo4 O12 104.4(2) . . ?
O7 Mo4 O5 101.6(2) . . ?
O12 Mo4 O5 101.6(2) . . ?
O7 Mo4 O10 100.13(18) . 3_665 ?
O12 Mo4 O10 97.73(19) . 3_665 ?
O5 Mo4 O10 146.21(16) . 3_665 ?
O7 Mo4 O3 161.38(18) . . ?
O12 Mo4 O3 93.90(17) . . ?
O5 Mo4 O3 77.86(15) . . ?
O10 Mo4 O3 73.38(14) 3_665 . ?
O7 Mo4 O11 89.65(18) . . ?
O12 Mo4 O11 163.68(17) . . ?
O5 Mo4 O11 83.38(16) . . ?
O10 Mo4 O11 71.13(15) 3_665 . ?
O3 Mo4 O11 71.77(13) . . ?
O7 Mo4 Mo1 134.92(15) . 3_665 ?
O12 Mo4 Mo1 85.14(14) . 3_665 ?
O5 Mo4 Mo1 119.84(12) . 3_665 ?
O10 Mo4 Mo1 34.90(11) 3_665 3_665 ?
O3 Mo4 Mo1 41.99(9) . 3_665 ?
O11 Mo4 Mo1 78.97(9) . 3_665 ?
Mo3 O2 Mo2 116.6(2) . 3_665 ?
Mo1 O3 Mo3 91.86(14) 3_665 3_665 ?
Mo1 O3 Mo4 91.93(13) 3_665 . ?
Mo3 O3 Mo4 162.13(18) 3_665 . ?
Mo1 O3 Mo1 104.47(14) 3_665 . ?
Mo3 O3 Mo1 98.43(13) 3_665 . ?
Mo4 O3 Mo1 97.51(14) . . ?
Mo1 O3 Mo2 164.04(18) 3_665 . ?
Mo3 O3 Mo2 85.70(12) 3_665 . ?
Mo4 O3 Mo2 85.87(12) . . ?
Mo1 O3 Mo2 91.49(13) . . ?
Mo4 O5 Mo2 117.0(2) . . ?
Mo1 O6 Mo2 117.1(2) . . ?
Mo1 O10 Mo4 109.20(18) . 3_665 ?
Mo1 O10 Mo3 110.53(16) . 3_665 ?
Mo4 O10 Mo3 104.55(17) 3_665 3_665 ?
Mo1 O11 Mo3 109.42(17) . . ?
Mo1 O11 Mo4 109.46(16) . . ?
Mo3 O11 Mo4 104.41(17) . . ?
N1 C1 C2 123.6(7) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 118.5(7) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C2 C3 C4 119.4(7) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 118.4(7) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 122.0(6) . . ?
N1 C5 C6 114.7(5) . . ?
C4 C5 C6 123.3(6) . . ?
N2 C6 C7 110.6(6) . . ?
N2 C6 C5 117.4(5) . . ?
C7 C6 C5 132.0(6) . . ?
C8 C7 C6 105.2(6) . . ?
C8 C7 H7A 127.4 . . ?
C6 C7 H7A 127.4 . . ?
N3 C8 C7 107.9(6) . . ?
N3 C8 H8A 126.1 . . ?
C7 C8 H8A 126.1 . . ?
N3 C9 C10 110.7(6) . . ?
N3 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C15 118.5(7) . . ?
C11 C10 C9 121.1(6) . . ?
C15 C10 C9 120.3(7) . . ?
C12 C11 C10 121.4(7) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C13 C12 C11 120.9(7) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 118.0(7) . . ?
C12 C13 C16 121.6(6) . . ?
C14 C13 C16 120.3(6) . . ?
C15 C14 C13 121.0(7) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C10 120.1(7) . . ?
C14 C15 H15A 120.0 . . ?
C10 C15 H15A 120.0 . . ?
N4 C16 C13 111.6(6) . . ?
N4 C16 H16A 109.3 . . ?
C13 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C13 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 C18 108.2(6) . . ?
N4 C17 H17A 125.9 . . ?
C18 C17 H17A 125.9 . . ?
C17 C18 C19 104.9(6) . . ?
C17 C18 H18A 127.5 . . ?
C19 C18 H18A 127.5 . . ?
N5 C19 C18 110.5(5) . . ?
N5 C19 C20 117.3(5) . . ?
C18 C19 C20 132.1(6) . . ?
N6 C20 C21 123.2(6) . . ?
N6 C20 C19 115.0(5) . . ?
C21 C20 C19 121.7(5) . . ?
C20 C21 C22 118.4(6) . . ?
C20 C21 H21A 120.8 . . ?
C22 C21 H21A 120.8 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 118.2(6) . . ?
C22 C23 H23A 120.9 . . ?
C24 C23 H23A 120.9 . . ?
N6 C24 C23 123.9(6) . . ?
N6 C24 H24A 118.0 . . ?
C23 C24 H24A 118.0 . . ?
C26 C25 N7 107.2(8) . . ?
C26 C25 H25A 126.4 . . ?
N7 C25 H25A 126.4 . . ?
C25 C26 N8 107.6(8) . . ?
C25 C26 H26A 126.2 . . ?
N8 C26 H26A 126.2 . . ?
N8 C27 N7 109.8(8) . . ?
N8 C27 H27A 125.1 . . ?
N7 C27 H27A 125.1 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N8 112.5(13) . . ?
C30 C29 H29A 109.1 . . ?
N8 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
N8 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 C5 118.1(6) . . ?
C1 N1 Cu1 129.0(5) . . ?
C5 N1 Cu1 112.7(4) . . ?
C6 N2 N3 105.8(5) . . ?
C6 N2 Cu1 114.6(4) . . ?
N3 N2 Cu1 138.6(4) . . ?
N2 N3 C8 110.6(6) . . ?
N2 N3 C9 120.4(5) . . ?
C8 N3 C9 128.9(6) . . ?
C17 N4 N5 111.5(5) . . ?
C17 N4 C16 127.0(5) . . ?
N5 N4 C16 121.5(5) . . ?
N4 N5 C19 105.0(5) . . ?
N4 N5 Cu1 140.5(4) . 2_545 ?
C19 N5 Cu1 113.3(4) . 2_545 ?
C24 N6 C20 116.8(5) . . ?
C24 N6 Cu1 130.5(4) . 2_545 ?
C20 N6 Cu1 112.7(4) . 2_545 ?
C27 N7 C25 106.9(7) . . ?
C27 N7 C28 128.2(7) . . ?
C25 N7 C28 125.0(7) . . ?
C27 N8 C26 108.6(8) . . ?
C27 N8 C29 127.7(9) . . ?
C26 N8 C29 123.3(10) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 947641'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Cu2 Mo6 N12 O19'
_chemical_formula_weight         1791.64

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   17.3590(6)
_cell_length_b                   12.5591(4)
_cell_length_c                   25.1230(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5477.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4525
_cell_measurement_theta_min      2.9598
_cell_measurement_theta_max      29.2614

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3496
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6016
_exptl_absorpt_correction_T_max  0.6461
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19408
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4812
_reflns_number_gt                3247
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement, the command 'omit-3 50' was used to remove the weak
 reflections above 50 degree. 
;
_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)+(0.0197P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4812
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
Cu1 Cu 0.16818(5) 0.57760(6) 0.27951(3) 0.0492(3) Uani 1 1 d . . .
Mo1 Mo 0.44140(3) 0.66020(4) -0.02370(2) 0.03637(17) Uani 1 1 d . . .
Mo2 Mo 0.61918(3) 0.58073(4) -0.00546(2) 0.03663(17) Uani 1 1 d . . .
Mo3 Mo 0.49159(4) 0.54724(4) 0.08862(2) 0.03579(17) Uani 1 1 d . . .
O1 O 0.5515(2) 0.6937(3) -0.01902(15) 0.0387(11) Uani 1 1 d . . .
O2 O 0.6051(2) 0.5281(3) -0.07517(14) 0.0375(11) Uani 1 1 d . . .
O3 O 0.4472(3) 0.6660(3) 0.05475(15) 0.0400(11) Uani 1 1 d . . .
O4 O 0.3573(2) 0.5681(3) -0.01460(16) 0.0415(11) Uani 1 1 d . . .
O5 O 0.4836(3) 0.5759(3) 0.15386(15) 0.0514(13) Uani 1 1 d . . .
O6 O 0.5000 0.5000 0.0000 0.0269(13) Uani 1 2 d S . .
O7 O 0.5905(2) 0.5954(3) 0.07004(15) 0.0419(11) Uani 1 1 d . . .
O8 O 0.7067(2) 0.6366(4) -0.00703(17) 0.0507(13) Uani 1 1 d . . .
O9 O 0.4647(2) 0.5970(3) -0.09003(14) 0.0383(11) Uani 1 1 d . . .
O10 O 0.4028(3) 0.7778(3) -0.04003(17) 0.0539(13) Uani 1 1 d . . .
C1 C 0.2567(4) 0.6916(5) 0.3667(3) 0.0459(18) Uani 1 1 d . . .
H1A H 0.2768 0.6239 0.3763 0.055 Uiso 1 1 calc R . .
C2 C 0.2747(4) 0.7780(6) 0.3979(2) 0.0460(18) Uani 1 1 d . . .
H2A H 0.3067 0.7698 0.4283 0.055 Uiso 1 1 calc R . .
C3 C 0.2464(4) 0.8753(5) 0.3847(2) 0.0411(17) Uani 1 1 d . . .
H3A H 0.2580 0.9360 0.4058 0.049 Uiso 1 1 calc R . .
C4 C 0.1998(4) 0.8841(5) 0.3396(2) 0.0362(16) Uani 1 1 d . . .
H4A H 0.1791 0.9512 0.3296 0.043 Uiso 1 1 calc R . .
C5 C 0.1844(3) 0.7953(5) 0.3100(2) 0.0310(15) Uani 1 1 d . . .
C6 C 0.1353(4) 0.7991(5) 0.2632(2) 0.0324(15) Uani 1 1 d . . .
C7 C 0.1039(4) 0.8847(5) 0.2351(3) 0.0472(19) Uani 1 1 d . . .
H7A H 0.1110 0.9585 0.2419 0.057 Uiso 1 1 calc R . .
C8 C 0.0614(4) 0.8400(5) 0.1963(2) 0.0503(19) Uani 1 1 d . . .
H8A H 0.0329 0.8774 0.1700 0.060 Uiso 1 1 calc R . .
C9 C 0.0254(4) 0.6550(5) 0.1698(2) 0.0415(17) Uani 1 1 d . . .
H9A H -0.0241 0.6856 0.1576 0.050 Uiso 1 1 calc R . .
H9B H 0.0132 0.5940 0.1933 0.050 Uiso 1 1 calc R . .
C10 C 0.0685(4) 0.6137(5) 0.1219(2) 0.0314(15) Uani 1 1 d . . .
C11 C 0.1403(4) 0.6514(5) 0.1082(3) 0.0465(18) Uani 1 1 d . . .
H11A H 0.1634 0.7062 0.1288 0.056 Uiso 1 1 calc R . .
C12 C 0.1794(4) 0.6101(6) 0.0646(3) 0.0490(19) Uani 1 1 d . . .
H12A H 0.2287 0.6374 0.0552 0.059 Uiso 1 1 calc R . .
C13 C 0.1471(5) 0.5302(6) 0.0351(3) 0.055(2) Uani 1 1 d . . .
H13A H 0.1743 0.5002 0.0059 0.066 Uiso 1 1 calc R . .
C14 C 0.0739(4) 0.4933(5) 0.0484(2) 0.0430(18) Uani 1 1 d . . .
H14A H 0.0516 0.4374 0.0282 0.052 Uiso 1 1 calc R . .
C15 C 0.0334(4) 0.5364(5) 0.0902(2) 0.0322(15) Uani 1 1 d . . .
C16 C -0.0482(4) 0.5026(5) 0.0997(2) 0.0375(16) Uani 1 1 d . . .
H16A H -0.0797 0.5669 0.1063 0.045 Uiso 1 1 calc R . .
H16B H -0.0680 0.4685 0.0669 0.045 Uiso 1 1 calc R . .
C17 C -0.0359(4) 0.3275(5) 0.1474(3) 0.0480(19) Uani 1 1 d . . .
H17A H -0.0056 0.2911 0.1218 0.058 Uiso 1 1 calc R . .
C18 C -0.0630(4) 0.2854(5) 0.1932(3) 0.0441(18) Uani 1 1 d . . .
H18A H -0.0553 0.2151 0.2061 0.053 Uiso 1 1 calc R . .
C19 C -0.1045(4) 0.3670(5) 0.2174(2) 0.0326(15) Uani 1 1 d . . .
C20 C -0.1486(4) 0.3705(5) 0.2666(2) 0.0344(15) Uani 1 1 d . . .
C21 C -0.1457(4) 0.2896(5) 0.3040(2) 0.0460(18) Uani 1 1 d . . .
H21A H -0.1159 0.2275 0.2976 0.055 Uiso 1 1 calc R . .
C22 C -0.1866(4) 0.3005(7) 0.3505(3) 0.057(2) Uani 1 1 d . . .
H22A H -0.1852 0.2464 0.3769 0.069 Uiso 1 1 calc R . .
C23 C -0.2294(5) 0.3902(7) 0.3580(3) 0.058(2) Uani 1 1 d . . .
H23A H -0.2587 0.3986 0.3896 0.069 Uiso 1 1 calc R . .
C24 C -0.2302(4) 0.4683(6) 0.3200(3) 0.0520(19) Uani 1 1 d . . .
H24A H -0.2603 0.5303 0.3260 0.062 Uiso 1 1 calc R . .
N1 N 0.2121(3) 0.6982(4) 0.32326(19) 0.0360(13) Uani 1 1 d . . .
N2 N 0.1116(3) 0.7073(4) 0.24207(18) 0.0311(12) Uani 1 1 d . . .
N3 N 0.0659(3) 0.7351(4) 0.20091(18) 0.0356(13) Uani 1 1 d . . .
N4 N -0.0588(3) 0.4286(4) 0.14428(18) 0.0300(12) Uani 1 1 d . . .
N5 N -0.1019(3) 0.4544(4) 0.18661(18) 0.0290(12) Uani 1 1 d . . .
N6 N -0.1898(3) 0.4606(4) 0.27416(19) 0.0368(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.021(5) . ?
Cu1 N6 2.029(5) 4 ?
Cu1 N5 2.107(5) 4 ?
Cu1 N2 2.122(5) . ?
Mo1 O10 1.673(4) . ?
Mo1 O4 1.877(4) . ?
Mo1 O9 1.890(4) . ?
Mo1 O1 1.961(4) . ?
Mo1 O3 1.975(4) . ?
Mo1 O6 2.3318(5) . ?
Mo2 O8 1.674(4) . ?
Mo2 O1 1.873(4) . ?
Mo2 O2 1.888(4) . ?
Mo2 O7 1.970(4) . ?
Mo2 O4 1.978(4) 5_665 ?
Mo2 O6 2.3081(6) . ?
Mo3 O5 1.684(4) . ?
Mo3 O7 1.880(4) . ?
Mo3 O3 1.882(4) . ?
Mo3 O2 1.956(4) 5_665 ?
Mo3 O9 1.964(4) 5_665 ?
Mo3 O6 2.3086(5) . ?
O2 Mo3 1.956(4) 5_665 ?
O4 Mo2 1.978(4) 5_665 ?
O6 Mo2 2.3081(6) 5_665 ?
O6 Mo3 2.3086(5) 5_665 ?
O6 Mo1 2.3318(5) 5_665 ?
O9 Mo3 1.964(4) 5_665 ?
C1 N1 1.340(7) . ?
C1 C2 1.375(9) . ?
C1 H1A 0.9500 . ?
C2 C3 1.358(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.396(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.368(8) . ?
C4 H4A 0.9500 . ?
C5 N1 1.352(7) . ?
C5 C6 1.453(8) . ?
C6 N2 1.333(7) . ?
C6 C7 1.397(8) . ?
C7 C8 1.345(8) . ?
C7 H7A 0.9500 . ?
C8 N3 1.325(7) . ?
C8 H8A 0.9500 . ?
C9 N3 1.455(7) . ?
C9 C10 1.510(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.377(8) . ?
C10 C15 1.395(8) . ?
C11 C12 1.389(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.367(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.376(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.497(8) . ?
C16 N4 1.467(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N4 1.334(7) . ?
C17 C18 1.349(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.393(8) . ?
C18 H18A 0.9500 . ?
C19 N5 1.343(7) . ?
C19 C20 1.456(8) . ?
C20 N6 1.352(7) . ?
C20 C21 1.384(8) . ?
C21 C22 1.373(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.363(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.369(9) . ?
C23 H23A 0.9500 . ?
C24 N6 1.351(8) . ?
C24 H24A 0.9500 . ?
N2 N3 1.349(6) . ?
N4 N5 1.340(6) . ?
N5 Cu1 2.107(5) 4 ?
N6 Cu1 2.029(5) 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
N1 Cu1 N6 146.5(2) . 4 ?
N1 Cu1 N5 122.46(19) . 4 ?
N6 Cu1 N5 80.7(2) 4 4 ?
N1 Cu1 N2 80.82(19) . . ?
N6 Cu1 N2 110.30(19) 4 . ?
N5 Cu1 N2 119.34(19) 4 . ?
O10 Mo1 O4 105.2(2) . . ?
O10 Mo1 O9 103.91(19) . . ?
O4 Mo1 O9 90.85(18) . . ?
O10 Mo1 O1 102.5(2) . . ?
O4 Mo1 O1 152.04(17) . . ?
O9 Mo1 O1 86.24(17) . . ?
O10 Mo1 O3 103.44(19) . . ?
O4 Mo1 O3 86.60(17) . . ?
O9 Mo1 O3 152.23(17) . . ?
O1 Mo1 O3 83.27(17) . . ?
O10 Mo1 O6 177.58(17) . . ?
O4 Mo1 O6 77.08(13) . . ?
O9 Mo1 O6 76.66(12) . . ?
O1 Mo1 O6 75.20(11) . . ?
O3 Mo1 O6 75.81(11) . . ?
O8 Mo2 O1 104.3(2) . . ?
O8 Mo2 O2 104.03(19) . . ?
O1 Mo2 O2 90.86(17) . . ?
O8 Mo2 O7 102.27(19) . . ?
O1 Mo2 O7 86.89(17) . . ?
O2 Mo2 O7 153.33(16) . . ?
O8 Mo2 O4 102.4(2) . 5_665 ?
O1 Mo2 O4 153.06(17) . 5_665 ?
O2 Mo2 O4 86.14(17) . 5_665 ?
O7 Mo2 O4 83.99(17) . 5_665 ?
O8 Mo2 O6 177.54(16) . . ?
O1 Mo2 O6 77.38(12) . . ?
O2 Mo2 O6 77.60(12) . . ?
O7 Mo2 O6 75.97(12) . . ?
O4 Mo2 O6 75.82(12) 5_665 . ?
O5 Mo3 O7 104.39(19) . . ?
O5 Mo3 O3 103.70(19) . . ?
O7 Mo3 O3 90.40(18) . . ?
O5 Mo3 O2 101.55(19) . 5_665 ?
O7 Mo3 O2 153.73(16) . 5_665 ?
O3 Mo3 O2 87.37(18) . 5_665 ?
O5 Mo3 O9 102.20(18) . 5_665 ?
O7 Mo3 O9 87.04(18) . 5_665 ?
O3 Mo3 O9 153.79(16) . 5_665 ?
O2 Mo3 O9 83.59(17) 5_665 5_665 ?
O5 Mo3 O6 177.22(14) . . ?
O7 Mo3 O6 77.62(11) . . ?
O3 Mo3 O6 78.09(11) . . ?
O2 Mo3 O6 76.32(10) 5_665 . ?
O9 Mo3 O6 75.88(10) 5_665 . ?
Mo2 O1 Mo1 117.36(19) . . ?
Mo2 O2 Mo3 116.14(19) . 5_665 ?
Mo3 O3 Mo1 116.27(19) . . ?
Mo1 O4 Mo2 116.9(2) . 5_665 ?
Mo2 O6 Mo2 180.00(4) 5_665 . ?
Mo2 O6 Mo3 90.065(19) 5_665 5_665 ?
Mo2 O6 Mo3 89.935(19) . 5_665 ?
Mo2 O6 Mo3 89.935(19) 5_665 . ?
Mo2 O6 Mo3 90.065(19) . . ?
Mo3 O6 Mo3 180.000(6) 5_665 . ?
Mo2 O6 Mo1 89.82(2) 5_665 5_665 ?
Mo2 O6 Mo1 90.18(2) . 5_665 ?
Mo3 O6 Mo1 89.824(19) 5_665 5_665 ?
Mo3 O6 Mo1 90.176(19) . 5_665 ?
Mo2 O6 Mo1 90.18(2) 5_665 . ?
Mo2 O6 Mo1 89.82(2) . . ?
Mo3 O6 Mo1 90.176(19) 5_665 . ?
Mo3 O6 Mo1 89.824(19) . . ?
Mo1 O6 Mo1 180.00(2) 5_665 . ?
Mo3 O7 Mo2 116.08(19) . . ?
Mo1 O9 Mo3 117.02(18) . 5_665 ?
N1 C1 C2 123.1(6) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 118.6(6) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 122.1(6) . . ?
N1 C5 C6 116.0(5) . . ?
C4 C5 C6 121.9(6) . . ?
N2 C6 C7 110.1(5) . . ?
N2 C6 C5 118.3(5) . . ?
C7 C6 C5 131.5(6) . . ?
C8 C7 C6 105.0(6) . . ?
C8 C7 H7A 127.5 . . ?
C6 C7 H7A 127.5 . . ?
N3 C8 C7 108.7(6) . . ?
N3 C8 H8A 125.6 . . ?
C7 C8 H8A 125.6 . . ?
N3 C9 C10 115.2(5) . . ?
N3 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C15 119.5(6) . . ?
C11 C10 C9 122.0(6) . . ?
C15 C10 C9 118.5(5) . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 119.2(6) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C15 C14 C13 121.3(7) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C10 119.0(6) . . ?
C14 C15 C16 119.6(6) . . ?
C10 C15 C16 121.4(5) . . ?
N4 C16 C15 114.8(5) . . ?
N4 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
N4 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N4 C17 C18 108.7(6) . . ?
N4 C17 H17A 125.7 . . ?
C18 C17 H17A 125.7 . . ?
C17 C18 C19 105.2(6) . . ?
C17 C18 H18A 127.4 . . ?
C19 C18 H18A 127.4 . . ?
N5 C19 C18 109.5(5) . . ?
N5 C19 C20 118.8(5) . . ?
C18 C19 C20 131.7(6) . . ?
N6 C20 C21 122.6(6) . . ?
N6 C20 C19 115.0(5) . . ?
C21 C20 C19 122.4(6) . . ?
C22 C21 C20 119.0(7) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C23 C22 C21 118.8(7) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C22 C23 C24 120.2(7) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
N6 C24 C23 122.5(7) . . ?
N6 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?
C1 N1 C5 117.5(5) . . ?
C1 N1 Cu1 127.9(4) . . ?
C5 N1 Cu1 114.0(4) . . ?
C6 N2 N3 105.3(5) . . ?
C6 N2 Cu1 110.1(4) . . ?
N3 N2 Cu1 144.1(4) . . ?
C8 N3 N2 111.0(5) . . ?
C8 N3 C9 127.8(6) . . ?
N2 N3 C9 121.2(5) . . ?
C17 N4 N5 110.4(5) . . ?
C17 N4 C16 127.6(5) . . ?
N5 N4 C16 121.6(5) . . ?
N4 N5 C19 106.1(5) . . ?
N4 N5 Cu1 143.4(4) . 4 ?
C19 N5 Cu1 110.5(4) . 4 ?
C24 N6 C20 117.0(5) . . ?
C24 N6 Cu1 127.6(5) . 4 ?
C20 N6 Cu1 114.5(4) . 4 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 947642'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H44 Cu2 Mo8 N12 O28'
_chemical_formula_weight         2131.55

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'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.4332(2)
_cell_length_b                   15.1148(3)
_cell_length_c                   20.2219(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.501(2)
_cell_angle_gamma                90.00
_cell_volume                     3005.98(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6306
_cell_measurement_theta_min      3.1997
_cell_measurement_theta_max      29.1443

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_absorpt_coefficient_mu    2.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_T_max  0.6202
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            11421
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5262
_reflns_number_gt                4477
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement, the command 'omit-3 50' was used to omit the weak
 reflections above 50 degree.
 In the final refinement, compound 2 exhibits solvent accessible voids
 but the residual peaks are too weak to be confirmed as solvent molecules. 
 And the SQUEEZE calculation result is unreasonable (see as follows ).
 Based on the elemental analysis and TG analysis,
 two additional solvent water molecules were directly included in the 
 final molecular formula of 2.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.297 0.016 0.024 19.2 52.8
2 0.297 0.484 0.524 19.2 25.0
3 0.703 -0.016 0.976 19.2 33.7
4 0.703 0.516 0.476 19.2 73.8
_platon_squeeze_details          
;
;

_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)+(0.0325P)²+0.5905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5262
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 1.07218(3) 0.12339(2) 0.613964(16) 0.02068(9) Uani 1 1 d . . .
Mo2 Mo 0.87053(3) 0.16343(2) 0.444552(16) 0.02121(9) Uani 1 1 d . . .
Mo3 Mo 1.16226(3) 0.02808(2) 0.494037(16) 0.01795(9) Uani 1 1 d . . .
Mo4 Mo 0.96644(3) 0.07070(2) 0.321774(16) 0.02091(9) Uani 1 1 d . . .
Cu1 Cu 0.66131(4) 0.05910(3) 0.16586(2) 0.02612(12) Uani 1 1 d . . .
O1 O 0.7052(2) 0.15217(18) 0.39246(13) 0.0300(6) Uani 1 1 d . . .
O2 O 1.0922(2) 0.13805(16) 0.51932(12) 0.0213(5) Uani 1 1 d . . .
O3 O 1.3270(2) 0.03235(17) 0.54551(13) 0.0280(6) Uani 1 1 d . . .
O4 O 1.2404(2) 0.12734(18) 0.66056(13) 0.0301(6) Uani 1 1 d . . .
O5 O 0.9570(2) 0.17304(16) 0.37484(13) 0.0239(6) Uani 1 1 d . . .
O6 O 0.9261(2) 0.01781(16) 0.43023(12) 0.0199(5) Uani 1 1 d . . .
O7 O 0.7973(2) 0.06838(18) 0.26661(13) 0.0280(6) Uani 1 1 d . . .
O8 O 0.8598(2) 0.09838(16) 0.52756(12) 0.0200(5) Uani 1 1 d . . .
O9 O 1.0033(2) 0.05304(17) 0.67287(13) 0.0250(6) Uani 1 1 d . . .
O10 O 1.1630(2) 0.06353(16) 0.41156(13) 0.0233(6) Uani 1 1 d . . .
O11 O 1.0130(2) 0.22575(17) 0.62402(13) 0.0297(6) Uani 1 1 d . . .
O12 O 1.0532(2) 0.10750(19) 0.26966(13) 0.0325(7) Uani 1 1 d . . .
O13 O 0.8806(3) 0.27004(17) 0.47329(14) 0.0320(6) Uani 1 1 d . . .
C1 C 0.6120(4) 0.1770(3) 0.0339(2) 0.0349(10) Uani 1 1 d . . .
H1A H 0.6906 0.1507 0.0285 0.042 Uiso 1 1 calc R . .
C2 C 0.5461(4) 0.2432(3) -0.0124(2) 0.0380(10) Uani 1 1 d . . .
H2A H 0.5799 0.2626 -0.0482 0.046 Uiso 1 1 calc R . .
C3 C 0.4310(4) 0.2799(3) -0.0057(2) 0.0408(11) Uani 1 1 d . . .
H3A H 0.3836 0.3251 -0.0370 0.049 Uiso 1 1 calc R . .
C4 C 0.3843(4) 0.2507(3) 0.0473(2) 0.0372(10) Uani 1 1 d . . .
H4A H 0.3043 0.2751 0.0526 0.045 Uiso 1 1 calc R . .
C5 C 0.4558(4) 0.1863(3) 0.0917(2) 0.0267(9) Uani 1 1 d . . .
C6 C 0.4164(3) 0.1498(2) 0.1489(2) 0.0252(8) Uani 1 1 d . . .
C7 C 0.2988(4) 0.1554(3) 0.1672(2) 0.0308(9) Uani 1 1 d . . .
H7A H 0.2200 0.1901 0.1454 0.037 Uiso 1 1 calc R . .
C8 C 0.3218(4) 0.1005(3) 0.2230(2) 0.0290(9) Uani 1 1 d . . .
H8A H 0.2597 0.0890 0.2473 0.035 Uiso 1 1 calc R . .
C9 C 0.5123(4) -0.0009(3) 0.29227(19) 0.0259(9) Uani 1 1 d . . .
H9A H 0.5437 0.0278 0.3389 0.031 Uiso 1 1 calc R . .
H9B H 0.5927 -0.0256 0.2832 0.031 Uiso 1 1 calc R . .
C10 C 0.4154(3) -0.0744(2) 0.29220(19) 0.0240(8) Uani 1 1 d . . .
C11 C 0.3713(4) -0.0850(3) 0.3495(2) 0.0284(9) Uani 1 1 d . . .
H11A H 0.4065 -0.0473 0.3890 0.034 Uiso 1 1 calc R . .
C12 C 0.2780(4) -0.1491(3) 0.3503(2) 0.0321(9) Uani 1 1 d . . .
H12A H 0.2483 -0.1546 0.3898 0.039 Uiso 1 1 calc R . .
C13 C 0.2279(4) -0.2049(3) 0.2940(2) 0.0365(10) Uani 1 1 d . . .
H13A H 0.1635 -0.2492 0.2942 0.044 Uiso 1 1 calc R . .
C14 C 0.2719(4) -0.1960(3) 0.2367(2) 0.0362(10) Uani 1 1 d . . .
H14A H 0.2387 -0.2356 0.1983 0.043 Uiso 1 1 calc R . .
C15 C 0.3633(4) -0.1306(3) 0.2345(2) 0.0261(9) Uani 1 1 d . . .
C16 C 0.3953(4) -0.1188(3) 0.1677(2) 0.0290(9) Uani 1 1 d . . .
H16A H 0.3340 -0.1575 0.1312 0.035 Uiso 1 1 calc R . .
H16B H 0.3752 -0.0568 0.1518 0.035 Uiso 1 1 calc R . .
C17 C 0.5984(4) -0.2174(3) 0.1858(2) 0.0378(10) Uani 1 1 d . . .
H17A H 0.5629 -0.2696 0.1994 0.045 Uiso 1 1 calc R . .
C18 C 0.7202(4) -0.2104(3) 0.1757(2) 0.0394(11) Uani 1 1 d . . .
H18A H 0.7862 -0.2555 0.1809 0.047 Uiso 1 1 calc R . .
C19 C 0.7271(4) -0.1232(3) 0.1563(2) 0.0278(9) Uani 1 1 d . . .
C20 C 0.8279(4) -0.0728(3) 0.1365(2) 0.0304(9) Uani 1 1 d . . .
C21 C 0.9303(4) -0.1119(3) 0.1174(3) 0.0448(12) Uani 1 1 d . . .
H21A H 0.9416 -0.1743 0.1194 0.054 Uiso 1 1 calc R . .
C22 C 1.0160(4) -0.0584(3) 0.0955(3) 0.0481(12) Uani 1 1 d . . .
H22A H 1.0856 -0.0842 0.0811 0.058 Uiso 1 1 calc R . .
C23 C 1.0008(4) 0.0310(3) 0.0944(2) 0.0411(11) Uani 1 1 d . . .
H23A H 1.0586 0.0681 0.0789 0.049 Uiso 1 1 calc R . .
C24 C 0.8996(4) 0.0672(3) 0.1163(2) 0.0314(9) Uani 1 1 d . . .
H24A H 0.8917 0.1297 0.1179 0.038 Uiso 1 1 calc R . .
N1 N 0.5700(3) 0.1489(2) 0.08567(16) 0.0265(7) Uani 1 1 d . . .
N2 N 0.5050(3) 0.0948(2) 0.19260(16) 0.0236(7) Uani 1 1 d . . .
N3 N 0.4463(3) 0.0649(2) 0.23840(16) 0.0237(7) Uani 1 1 d . . .
N4 N 0.5370(3) -0.1389(2) 0.17349(16) 0.0272(7) Uani 1 1 d . . .
N5 N 0.6143(3) -0.0791(2) 0.15466(17) 0.0269(7) Uani 1 1 d . . .
N6 N 0.8126(3) 0.0164(2) 0.13518(17) 0.0270(7) 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 O4 1.694(2) . ?
Mo1 O11 1.703(3) . ?
Mo1 O9 1.907(3) . ?
Mo1 O2 2.005(2) . ?
Mo1 O6 2.316(2) 3_756 ?
Mo1 O8 2.350(2) . ?
Mo1 Mo3 3.2189(4) . ?
Mo2 O1 1.703(2) . ?
Mo2 O13 1.704(3) . ?
Mo2 O5 1.916(2) . ?
Mo2 O8 1.981(2) . ?
Mo2 O6 2.319(2) . ?
Mo2 O2 2.334(2) . ?
Mo2 Mo3 3.2128(4) 3_756 ?
Mo3 O3 1.688(2) . ?
Mo3 O10 1.754(2) . ?
Mo3 O2 1.952(2) . ?
Mo3 O8 1.957(2) 3_756 ?
Mo3 O6 2.149(2) 3_756 ?
Mo3 O6 2.374(2) . ?
Mo3 Mo2 3.2128(4) 3_756 ?
Mo4 O12 1.696(3) . ?
Mo4 O7 1.745(2) . ?
Mo4 O9 1.894(3) 3_756 ?
Mo4 O5 1.904(3) . ?
Mo4 O10 2.242(2) . ?
Mo4 O6 2.498(2) . ?
Cu1 N2 1.957(3) . ?
Cu1 N6 1.987(3) . ?
Cu1 O7 2.063(2) . ?
Cu1 N1 2.085(3) . ?
Cu1 N5 2.140(3) . ?
O6 Mo3 2.149(2) 3_756 ?
O6 Mo1 2.316(2) 3_756 ?
O8 Mo3 1.957(2) 3_756 ?
O9 Mo4 1.894(3) 3_756 ?
C1 N1 1.332(5) . ?
C1 C2 1.386(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.371(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.365(5) . ?
C4 H4A 0.9500 . ?
C5 N1 1.361(5) . ?
C5 C6 1.459(5) . ?
C6 N2 1.335(5) . ?
C6 C7 1.398(5) . ?
C7 C8 1.356(6) . ?
C7 H7A 0.9500 . ?
C8 N3 1.343(5) . ?
C8 H8A 0.9500 . ?
C9 N3 1.466(5) . ?
C9 C10 1.501(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.392(5) . ?
C10 C15 1.398(5) . ?
C11 C12 1.377(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.506(5) . ?
C16 N4 1.475(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N4 1.333(5) . ?
C17 C18 1.356(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(6) . ?
C18 H18A 0.9500 . ?
C19 N5 1.343(5) . ?
C19 C20 1.459(5) . ?
C20 N6 1.357(5) . ?
C20 C21 1.383(6) . ?
C21 C22 1.384(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.360(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23A 0.9500 . ?
C24 N6 1.338(5) . ?
C24 H24A 0.9500 . ?
N2 N3 1.347(4) . ?
N4 N5 1.348(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
O4 Mo1 O11 104.56(12) . . ?
O4 Mo1 O9 102.05(12) . . ?
O11 Mo1 O9 101.81(12) . . ?
O4 Mo1 O2 96.22(11) . . ?
O11 Mo1 O2 99.84(11) . . ?
O9 Mo1 O2 146.99(10) . . ?
O4 Mo1 O6 96.15(11) . 3_756 ?
O11 Mo1 O6 158.90(10) . 3_756 ?
O9 Mo1 O6 77.31(10) . 3_756 ?
O2 Mo1 O6 73.56(9) . 3_756 ?
O4 Mo1 O8 164.66(11) . . ?
O11 Mo1 O8 86.86(10) . . ?
O9 Mo1 O8 85.20(9) . . ?
O2 Mo1 O8 71.39(9) . . ?
O6 Mo1 O8 72.04(8) 3_756 . ?
O4 Mo1 Mo3 85.74(9) . . ?
O11 Mo1 Mo3 134.85(9) . . ?
O9 Mo1 Mo3 119.12(8) . . ?
O2 Mo1 Mo3 35.01(7) . . ?
O6 Mo1 Mo3 41.86(6) 3_756 . ?
O8 Mo1 Mo3 78.93(6) . . ?
O1 Mo2 O13 103.89(13) . . ?
O1 Mo2 O5 100.41(11) . . ?
O13 Mo2 O5 100.87(12) . . ?
O1 Mo2 O8 98.19(11) . . ?
O13 Mo2 O8 101.24(12) . . ?
O5 Mo2 O8 146.62(10) . . ?
O1 Mo2 O6 94.12(11) . . ?
O13 Mo2 O6 161.89(11) . . ?
O5 Mo2 O6 77.36(9) . . ?
O8 Mo2 O6 73.86(9) . . ?
O1 Mo2 O2 164.62(11) . . ?
O13 Mo2 O2 89.97(11) . . ?
O5 Mo2 O2 83.17(9) . . ?
O8 Mo2 O2 72.15(9) . . ?
O6 Mo2 O2 71.93(8) . . ?
O1 Mo2 Mo3 86.13(9) . 3_756 ?
O13 Mo2 Mo3 136.26(9) . 3_756 ?
O5 Mo2 Mo3 119.32(7) . 3_756 ?
O8 Mo2 Mo3 35.08(7) . 3_756 ?
O6 Mo2 Mo3 41.96(6) . 3_756 ?
O2 Mo2 Mo3 79.15(6) . 3_756 ?
O3 Mo3 O10 104.34(12) . . ?
O3 Mo3 O2 101.51(11) . . ?
O10 Mo3 O2 96.31(11) . . ?
O3 Mo3 O8 101.22(11) . 3_756 ?
O10 Mo3 O8 97.10(11) . 3_756 ?
O2 Mo3 O8 149.76(10) . 3_756 ?
O3 Mo3 O6 99.43(11) . 3_756 ?
O10 Mo3 O6 156.22(10) . 3_756 ?
O2 Mo3 O6 78.51(10) . 3_756 ?
O8 Mo3 O6 78.32(9) 3_756 3_756 ?
O3 Mo3 O6 175.07(11) . . ?
O10 Mo3 O6 80.59(9) . . ?
O2 Mo3 O6 77.67(9) . . ?
O8 Mo3 O6 77.97(9) 3_756 . ?
O6 Mo3 O6 75.64(9) 3_756 . ?
O3 Mo3 Mo2 90.80(9) . 3_756 ?
O10 Mo3 Mo2 132.65(8) . 3_756 ?
O2 Mo3 Mo2 124.65(7) . 3_756 ?
O8 Mo3 Mo2 35.57(7) 3_756 3_756 ?
O6 Mo3 Mo2 46.17(6) 3_756 3_756 ?
O6 Mo3 Mo2 85.76(6) . 3_756 ?
O3 Mo3 Mo1 90.67(9) . . ?
O10 Mo3 Mo1 132.43(8) . . ?
O2 Mo3 Mo1 36.13(7) . . ?
O8 Mo3 Mo1 124.28(7) 3_756 . ?
O6 Mo3 Mo1 45.97(6) 3_756 . ?
O6 Mo3 Mo1 85.86(6) . . ?
Mo2 Mo3 Mo1 90.943(11) 3_756 . ?
O12 Mo4 O7 104.17(12) . . ?
O12 Mo4 O9 104.25(12) . 3_756 ?
O7 Mo4 O9 97.48(12) . 3_756 ?
O12 Mo4 O5 102.86(13) . . ?
O7 Mo4 O5 98.35(11) . . ?
O9 Mo4 O5 144.01(11) 3_756 . ?
O12 Mo4 O10 89.17(10) . . ?
O7 Mo4 O10 166.65(11) . . ?
O9 Mo4 O10 79.40(10) 3_756 . ?
O5 Mo4 O10 77.78(9) . . ?
O12 Mo4 O6 158.69(10) . . ?
O7 Mo4 O6 97.13(10) . . ?
O9 Mo4 O6 72.99(9) 3_756 . ?
O5 Mo4 O6 73.12(9) . . ?
O10 Mo4 O6 69.52(8) . . ?
N2 Cu1 N6 176.24(13) . . ?
N2 Cu1 O7 94.04(11) . . ?
N6 Cu1 O7 88.52(11) . . ?
N2 Cu1 N1 80.18(12) . . ?
N6 Cu1 N1 99.94(13) . . ?
O7 Cu1 N1 135.16(12) . . ?
N2 Cu1 N5 96.62(12) . . ?
N6 Cu1 N5 80.09(13) . . ?
O7 Cu1 N5 103.22(12) . . ?
N1 Cu1 N5 121.58(12) . . ?
Mo3 O2 Mo1 108.86(11) . . ?
Mo3 O2 Mo2 110.32(10) . . ?
Mo1 O2 Mo2 103.90(10) . . ?
Mo4 O5 Mo2 118.61(13) . . ?
Mo3 O6 Mo1 92.17(9) 3_756 3_756 ?
Mo3 O6 Mo2 91.87(9) 3_756 . ?
Mo1 O6 Mo2 163.19(11) 3_756 . ?
Mo3 O6 Mo3 104.36(9) 3_756 . ?
Mo1 O6 Mo3 97.46(8) 3_756 . ?
Mo2 O6 Mo3 97.33(9) . . ?
Mo3 O6 Mo4 165.18(11) 3_756 . ?
Mo1 O6 Mo4 86.04(8) 3_756 . ?
Mo2 O6 Mo4 85.89(8) . . ?
Mo3 O6 Mo4 90.46(8) . . ?
Mo4 O7 Cu1 148.03(15) . . ?
Mo3 O8 Mo2 109.35(11) 3_756 . ?
Mo3 O8 Mo1 109.53(10) 3_756 . ?
Mo2 O8 Mo1 104.13(9) . . ?
Mo4 O9 Mo1 119.74(13) 3_756 . ?
Mo3 O10 Mo4 119.43(12) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 C6 113.6(3) . . ?
C4 C5 C6 123.7(3) . . ?
N2 C6 C7 109.7(3) . . ?
N2 C6 C5 116.4(3) . . ?
C7 C6 C5 133.8(3) . . ?
C8 C7 C6 104.8(3) . . ?
C8 C7 H7A 127.6 . . ?
C6 C7 H7A 127.6 . . ?
N3 C8 C7 109.1(3) . . ?
N3 C8 H8A 125.5 . . ?
C7 C8 H8A 125.5 . . ?
N3 C9 C10 110.6(3) . . ?
N3 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C15 118.7(3) . . ?
C11 C10 C9 119.6(3) . . ?
C15 C10 C9 121.6(3) . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C10 119.1(4) . . ?
C14 C15 C16 118.3(3) . . ?
C10 C15 C16 122.4(3) . . ?
N4 C16 C15 114.9(3) . . ?
N4 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
N4 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.5 . . ?
N4 C17 C18 108.6(4) . . ?
N4 C17 H17A 125.7 . . ?
C18 C17 H17A 125.7 . . ?
C17 C18 C19 104.9(4) . . ?
C17 C18 H18A 127.5 . . ?
C19 C18 H18A 127.5 . . ?
N5 C19 C18 110.6(4) . . ?
N5 C19 C20 116.1(3) . . ?
C18 C19 C20 133.3(4) . . ?
N6 C20 C21 121.0(4) . . ?
N6 C20 C19 115.7(3) . . ?
C21 C20 C19 123.2(4) . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 119.0(4) . . ?
C22 C23 H23A 120.5 . . ?
C24 C23 H23A 120.5 . . ?
N6 C24 C23 121.8(4) . . ?
N6 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Cu1 129.4(3) . . ?
C5 N1 Cu1 112.8(2) . . ?
C6 N2 N3 106.9(3) . . ?
C6 N2 Cu1 116.4(3) . . ?
N3 N2 Cu1 135.2(2) . . ?
C8 N3 N2 109.4(3) . . ?
C8 N3 C9 128.5(3) . . ?
N2 N3 C9 122.0(3) . . ?
C17 N4 N5 110.7(3) . . ?
C17 N4 C16 127.2(3) . . ?
N5 N4 C16 121.2(3) . . ?
C19 N5 N4 105.2(3) . . ?
C19 N5 Cu1 108.3(2) . . ?
N4 N5 Cu1 139.6(2) . . ?
C24 N6 C20 119.3(3) . . ?
C24 N6 Cu1 126.0(3) . . ?
C20 N6 Cu1 114.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 947643'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H70 Cu4 Mo8 N24 O29'
_chemical_formula_weight         2853.28

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   15.307(3)
_cell_length_b                   21.194(4)
_cell_length_c                   15.805(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.53(3)
_cell_angle_gamma                90.00
_cell_volume                     4801.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2804
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_T_max  0.6834
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            36588
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8440
_reflns_number_gt                6409
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement, the command 'omit-3 50' was used to remove the weak 
;
_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)+(0.0360P)²+8.7258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8440
_refine_ls_number_parameters     648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Cu1 Cu -0.06013(5) 0.26029(3) 0.30243(5) 0.03341(17) Uani 1 1 d . . .
Cu2 Cu -0.25218(5) 0.34962(3) 0.36767(4) 0.03425(17) Uani 1 1 d . . .
Mo1 Mo -0.03521(3) 0.43172(2) -0.07672(3) 0.02557(11) Uani 1 1 d . . .
Mo2 Mo -0.04542(3) 0.41545(2) 0.16088(3) 0.03185(12) Uani 1 1 d . . .
Mo3 Mo -0.17481(4) 0.58634(2) -0.15084(3) 0.03817(14) Uani 1 1 d . . .
Mo4 Mo -0.21173(3) 0.50128(2) 0.01199(3) 0.03130(12) Uani 1 1 d . . .
O1 O -0.1579(2) 0.42209(17) 0.0607(2) 0.0337(9) Uani 1 1 d . . .
O2 O -0.1974(3) 0.58072(17) -0.0416(2) 0.0345(9) Uani 1 1 d . . .
O3 O -0.0837(3) 0.56310(18) -0.1997(2) 0.0353(9) Uani 1 1 d . . .
O4 O -0.0408(3) 0.33626(19) 0.1815(3) 0.0432(10) Uani 1 1 d . . .
O5 O -0.2403(3) 0.5310(2) 0.0982(3) 0.0570(13) Uani 1 1 d . . .
O6 O 0.0523(3) 0.4801(2) -0.0949(3) 0.0504(12) Uani 1 1 d . . .
O7 O -0.1811(4) 0.6651(2) -0.1677(3) 0.0660(15) Uani 1 1 d . . .
O8 O -0.0751(3) 0.4481(2) 0.2449(3) 0.0484(11) Uani 1 1 d . . .
O9 O -0.0631(3) 0.3720(2) -0.1520(3) 0.0617(13) Uani 1 1 d . . .
O10 O -0.2731(3) 0.5568(2) -0.2293(3) 0.0563(13) Uani 1 1 d . . .
O11 O 0.0098(3) 0.39888(19) 0.0327(3) 0.0437(10) Uani 1 1 d . . .
O12 O -0.1363(3) 0.4786(2) -0.0898(3) 0.0430(10) Uani 1 1 d . . .
O13 O -0.3144(3) 0.4761(2) -0.0627(3) 0.0557(12) Uani 1 1 d . . .
C1 C -0.3199(4) 0.4739(3) 0.2459(4) 0.0452(15) Uani 1 1 d . . .
H1A H -0.2570 0.4770 0.2487 0.054 Uiso 1 1 calc R . .
C2 C -0.3810(5) 0.5214(3) 0.2037(5) 0.0560(19) Uani 1 1 d . . .
H2A H -0.3608 0.5563 0.1775 0.067 Uiso 1 1 calc R . .
C3 C -0.4717(5) 0.5174(3) 0.2001(5) 0.0565(18) Uani 1 1 d . . .
H3A H -0.5149 0.5500 0.1721 0.068 Uiso 1 1 calc R . .
C4 C -0.4996(4) 0.4663(3) 0.2372(4) 0.0457(16) Uani 1 1 d . . .
H4A H -0.5623 0.4625 0.2347 0.055 Uiso 1 1 calc R . .
C5 C -0.4341(4) 0.4198(3) 0.2786(4) 0.0342(13) Uani 1 1 d . . .
C6 C -0.4562(4) 0.3643(3) 0.3223(4) 0.0352(13) Uani 1 1 d . . .
C7 C -0.5403(4) 0.3416(3) 0.3257(5) 0.059(2) Uani 1 1 d . . .
H7A H -0.6005 0.3597 0.2990 0.071 Uiso 1 1 calc R . .
C8 C -0.5169(4) 0.2874(4) 0.3759(5) 0.061(2) Uani 1 1 d . . .
H8A H -0.5590 0.2603 0.3906 0.073 Uiso 1 1 calc R . .
C9 C -0.3702(4) 0.2256(3) 0.4504(4) 0.0439(15) Uani 1 1 d . . .
H9A H -0.3584 0.1960 0.4073 0.053 Uiso 1 1 calc R . .
H9B H -0.4068 0.2030 0.4817 0.053 Uiso 1 1 calc R . .
C10 C -0.2774(4) 0.2465(3) 0.5196(4) 0.0361(13) Uani 1 1 d . . .
C11 C -0.2780(5) 0.2878(3) 0.5880(4) 0.0488(17) Uani 1 1 d . . .
H11A H -0.3360 0.3022 0.5900 0.059 Uiso 1 1 calc R . .
C12 C -0.1963(6) 0.3081(3) 0.6528(4) 0.0580(19) Uani 1 1 d . . .
H12A H -0.1978 0.3348 0.7005 0.070 Uiso 1 1 calc R . .
C13 C -0.1128(5) 0.2889(3) 0.6472(4) 0.0531(17) Uani 1 1 d . . .
H13A H -0.0560 0.3045 0.6893 0.064 Uiso 1 1 calc R . .
C14 C -0.1107(5) 0.2473(3) 0.5807(4) 0.0474(16) Uani 1 1 d . . .
H14A H -0.0522 0.2335 0.5792 0.057 Uiso 1 1 calc R . .
C15 C -0.1923(4) 0.2250(3) 0.5161(4) 0.0325(13) Uani 1 1 d . . .
C16 C -0.1909(4) 0.1760(3) 0.4469(4) 0.0374(14) Uani 1 1 d . . .
H16A H -0.2274 0.1388 0.4528 0.045 Uiso 1 1 calc R . .
H16B H -0.2213 0.1937 0.3856 0.045 Uiso 1 1 calc R . .
C17 C -0.0427(5) 0.1122(3) 0.5142(4) 0.0448(16) Uani 1 1 d . . .
H17A H -0.0623 0.0826 0.5490 0.054 Uiso 1 1 calc R . .
C18 C 0.0453(4) 0.1184(3) 0.5117(4) 0.0441(15) Uani 1 1 d . . .
H18A H 0.0988 0.0941 0.5438 0.053 Uiso 1 1 calc R . .
C19 C 0.0399(4) 0.1679(3) 0.4522(4) 0.0355(13) Uani 1 1 d . . .
C20 C 0.1103(4) 0.1976(3) 0.4223(4) 0.0354(13) Uani 1 1 d . . .
C21 C 0.2045(4) 0.1834(3) 0.4604(4) 0.0472(16) Uani 1 1 d . . .
H21A H 0.2258 0.1543 0.5091 0.057 Uiso 1 1 calc R . .
C22 C 0.2666(5) 0.2115(4) 0.4278(5) 0.062(2) Uani 1 1 d . . .
H22A H 0.3313 0.2024 0.4537 0.075 Uiso 1 1 calc R . .
C23 C 0.2337(4) 0.2531(4) 0.3566(5) 0.060(2) Uani 1 1 d . . .
H23A H 0.2752 0.2722 0.3314 0.071 Uiso 1 1 calc R . .
C24 C 0.1403(4) 0.2666(3) 0.3227(4) 0.0459(16) Uani 1 1 d . . .
H24A H 0.1183 0.2963 0.2749 0.055 Uiso 1 1 calc R . .
C25 C -0.0155(5) 0.1640(4) 0.1776(5) 0.0594(19) Uani 1 1 d . . .
H25A H 0.0482 0.1693 0.2142 0.071 Uiso 1 1 calc R . .
C26 C -0.0366(7) 0.1243(5) 0.1047(6) 0.085(3) Uani 1 1 d . . .
H26A H 0.0112 0.1035 0.0901 0.103 Uiso 1 1 calc R . .
C27 C -0.1278(7) 0.1157(5) 0.0539(7) 0.099(3) Uani 1 1 d . . .
H27A H -0.1446 0.0875 0.0040 0.119 Uiso 1 1 calc R . .
C28 C -0.1956(6) 0.1474(4) 0.0742(5) 0.079(3) Uani 1 1 d . . .
H28A H -0.2594 0.1425 0.0377 0.095 Uiso 1 1 calc R . .
C29 C -0.1695(5) 0.1872(3) 0.1495(4) 0.0477(16) Uani 1 1 d . . .
C30 C -0.2344(4) 0.2236(3) 0.1785(4) 0.0417(14) Uani 1 1 d . . .
C31 C -0.3301(5) 0.2277(4) 0.1501(4) 0.059(2) Uani 1 1 d . . .
H31A H -0.3745 0.2060 0.1012 0.070 Uiso 1 1 calc R . .
C32 C -0.3470(4) 0.2696(4) 0.2076(4) 0.0556(19) Uani 1 1 d . . .
H32A H -0.4075 0.2822 0.2050 0.067 Uiso 1 1 calc R . .
C33 C -0.2948(5) 0.4307(3) 0.5079(4) 0.0461(16) Uani 1 1 d . . .
H33A H -0.3579 0.4179 0.4802 0.055 Uiso 1 1 calc R . .
C34 C -0.2718(6) 0.4710(3) 0.5804(5) 0.0594(19) Uani 1 1 d . . .
H34A H -0.3184 0.4864 0.6019 0.071 Uiso 1 1 calc R . .
C35 C -0.1818(6) 0.4883(4) 0.6207(5) 0.068(2) Uani 1 1 d . . .
H35A H -0.1649 0.5158 0.6713 0.081 Uiso 1 1 calc R . .
C36 C -0.1143(5) 0.4666(3) 0.5891(4) 0.0576(19) Uani 1 1 d . . .
H36A H -0.0509 0.4789 0.6167 0.069 Uiso 1 1 calc R . .
C37 C -0.1424(4) 0.4256(3) 0.5147(4) 0.0391(14) Uani 1 1 d . . .
C38 C -0.0776(4) 0.3981(3) 0.4760(4) 0.0368(14) Uani 1 1 d . . .
C39 C 0.0157(4) 0.4049(3) 0.4905(4) 0.0482(16) Uani 1 1 d . . .
H39A H 0.0590 0.4316 0.5333 0.058 Uiso 1 1 calc R . .
C40 C 0.0328(4) 0.3652(3) 0.4304(4) 0.0468(16) Uani 1 1 d . . .
H40A H 0.0919 0.3594 0.4243 0.056 Uiso 1 1 calc R . .
N1 N -0.3448(3) 0.4236(2) 0.2829(3) 0.0361(11) Uani 1 1 d . . .
N2 N -0.3865(3) 0.3260(2) 0.3676(3) 0.0329(10) Uani 1 1 d . . .
N3 N -0.4245(3) 0.2792(2) 0.4007(3) 0.0401(12) Uani 1 1 d . . .
N4 N -0.0967(3) 0.1562(2) 0.4576(3) 0.0350(11) Uani 1 1 d . . .
N5 N -0.0469(3) 0.1910(2) 0.4196(3) 0.0361(11) Uani 1 1 d . . .
N6 N 0.0789(3) 0.2395(2) 0.3541(3) 0.0355(11) Uani 1 1 d . . .
N7 N -0.0799(4) 0.1956(2) 0.2002(3) 0.0416(12) Uani 1 1 d . . .
N8 N -0.1966(3) 0.2624(2) 0.2493(3) 0.0331(10) Uani 1 1 d . . .
N9 N -0.2670(3) 0.2909(2) 0.2685(3) 0.0373(11) Uani 1 1 d . . .
N10 N -0.2306(3) 0.4087(2) 0.4750(3) 0.0373(11) Uani 1 1 d . . .
N11 N -0.1156(3) 0.3560(2) 0.4082(3) 0.0327(11) Uani 1 1 d . . .
N12 N -0.0464(3) 0.3350(2) 0.3806(3) 0.0333(10) Uani 1 1 d . . .
O1W O -0.3183(4) 0.4103(3) -0.2387(4) 0.0918(18) Uiso 1 1 d . . .
O2W O -0.1029(9) 0.6059(6) 0.2478(9) 0.101(4) Uiso 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N8 1.960(5) . ?
Cu1 N12 1.974(5) . ?
Cu1 N6 2.042(4) . ?
Cu1 N7 2.059(5) . ?
Cu1 N5 2.315(4) . ?
Cu2 N9 1.951(5) . ?
Cu2 N11 1.964(4) . ?
Cu2 N10 2.040(5) . ?
Cu2 N2 2.115(4) . ?
Cu2 N1 2.221(5) . ?
Mo1 O9 1.686(4) . ?
Mo1 O11 1.765(4) . ?
Mo1 O12 1.789(4) . ?
Mo1 O6 1.789(4) . ?
Mo2 O8 1.694(4) . ?
Mo2 O4 1.706(4) . ?
Mo2 O1 1.891(4) . ?
Mo2 O3 1.908(4) 3_565 ?
Mo2 O6 2.433(4) 3_565 ?
Mo2 O11 2.478(4) . ?
Mo3 O7 1.687(4) . ?
Mo3 O10 1.698(5) . ?
Mo3 O2 1.879(3) . ?
Mo3 O3 1.881(4) . ?
Mo3 O12 2.469(4) . ?
Mo4 O13 1.688(4) . ?
Mo4 O5 1.691(4) . ?
Mo4 O1 1.909(4) . ?
Mo4 O2 1.932(4) . ?
Mo4 O12 2.335(4) . ?
Mo4 O6 2.363(4) 3_565 ?
O3 Mo2 1.908(4) 3_565 ?
O6 Mo4 2.363(4) 3_565 ?
O6 Mo2 2.433(4) 3_565 ?
C1 N1 1.334(7) . ?
C1 C2 1.378(9) . ?
C1 H1A 0.9500 . ?
C2 C3 1.372(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.370(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(8) . ?
C4 H4A 0.9500 . ?
C5 N1 1.346(7) . ?
C5 C6 1.463(8) . ?
C6 N2 1.332(7) . ?
C6 C7 1.392(8) . ?
C7 C8 1.370(9) . ?
C7 H7A 0.9500 . ?
C8 N3 1.341(7) . ?
C8 H8A 0.9500 . ?
C9 N3 1.462(7) . ?
C9 C10 1.523(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.393(8) . ?
C10 C15 1.400(7) . ?
C11 C12 1.378(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.374(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.381(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.513(8) . ?
C16 N4 1.454(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N4 1.355(7) . ?
C17 C18 1.368(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.392(8) . ?
C18 H18A 0.9500 . ?
C19 N5 1.338(7) . ?
C19 C20 1.461(8) . ?
C20 N6 1.349(7) . ?
C20 C21 1.387(8) . ?
C21 C22 1.367(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.368(8) . ?
C23 H23A 0.9500 . ?
C24 N6 1.338(7) . ?
C24 H24A 0.9500 . ?
C25 N7 1.339(8) . ?
C25 C26 1.370(10) . ?
C25 H25A 0.9500 . ?
C26 C27 1.356(12) . ?
C26 H26A 0.9500 . ?
C27 C28 1.366(11) . ?
C27 H27A 0.9500 . ?
C28 C29 1.398(9) . ?
C28 H28A 0.9500 . ?
C29 N7 1.336(8) . ?
C29 C30 1.454(8) . ?
C30 N8 1.345(7) . ?
C30 C31 1.376(8) . ?
C31 C32 1.359(9) . ?
C31 H31A 0.9500 . ?
C32 N9 1.343(7) . ?
C32 H32A 0.9500 . ?
C33 N10 1.345(7) . ?
C33 C34 1.372(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.350(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.374(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.403(8) . ?
C36 H36A 0.9500 . ?
C37 N10 1.322(7) . ?
C37 C38 1.458(8) . ?
C38 N11 1.360(7) . ?
C38 C39 1.371(8) . ?
C39 C40 1.363(9) . ?
C39 H39A 0.9500 . ?
C40 N12 1.352(7) . ?
C40 H40A 0.9500 . ?
N2 N3 1.345(6) . ?
N4 N5 1.345(6) . ?
N8 N9 1.358(6) . ?
N11 N12 1.355(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cu1 N12 96.47(19) . . ?
N8 Cu1 N6 168.8(2) . . ?
N12 Cu1 N6 93.19(19) . . ?
N8 Cu1 N7 80.7(2) . . ?
N12 Cu1 N7 168.34(19) . . ?
N6 Cu1 N7 90.9(2) . . ?
N8 Cu1 N5 97.94(18) . . ?
N12 Cu1 N5 92.77(18) . . ?
N6 Cu1 N5 75.89(17) . . ?
N7 Cu1 N5 98.82(18) . . ?
N9 Cu2 N11 96.67(19) . . ?
N9 Cu2 N10 177.1(2) . . ?
N11 Cu2 N10 80.99(19) . . ?
N9 Cu2 N2 90.52(18) . . ?
N11 Cu2 N2 159.95(18) . . ?
N10 Cu2 N2 91.15(18) . . ?
N9 Cu2 N1 95.53(18) . . ?
N11 Cu2 N1 121.95(18) . . ?
N10 Cu2 N1 87.19(18) . . ?
N2 Cu2 N1 75.64(17) . . ?
O9 Mo1 O11 108.1(2) . . ?
O9 Mo1 O12 109.9(2) . . ?
O11 Mo1 O12 110.88(17) . . ?
O9 Mo1 O6 109.6(2) . . ?
O11 Mo1 O6 109.1(2) . . ?
O12 Mo1 O6 109.2(2) . . ?
O8 Mo2 O4 104.8(2) . . ?
O8 Mo2 O1 102.12(19) . . ?
O4 Mo2 O1 101.41(18) . . ?
O8 Mo2 O3 100.53(19) . 3_565 ?
O4 Mo2 O3 101.77(18) . 3_565 ?
O1 Mo2 O3 141.98(15) . 3_565 ?
O8 Mo2 O6 88.91(18) . 3_565 ?
O4 Mo2 O6 165.78(18) . 3_565 ?
O1 Mo2 O6 71.56(15) . 3_565 ?
O3 Mo2 O6 78.78(15) 3_565 3_565 ?
O8 Mo2 O11 163.81(18) . . ?
O4 Mo2 O11 90.80(16) . . ?
O1 Mo2 O11 78.32(15) . . ?
O3 Mo2 O11 71.65(15) 3_565 . ?
O6 Mo2 O11 75.80(14) 3_565 . ?
O7 Mo3 O10 105.2(3) . . ?
O7 Mo3 O2 100.87(18) . . ?
O10 Mo3 O2 104.24(19) . . ?
O7 Mo3 O3 101.76(19) . . ?
O10 Mo3 O3 101.39(18) . . ?
O2 Mo3 O3 139.68(16) . . ?
O7 Mo3 O12 165.7(2) . . ?
O10 Mo3 O12 88.45(19) . . ?
O2 Mo3 O12 71.22(14) . . ?
O3 Mo3 O12 78.98(14) . . ?
O13 Mo4 O5 103.9(2) . . ?
O13 Mo4 O1 99.71(19) . . ?
O5 Mo4 O1 101.53(18) . . ?
O13 Mo4 O2 100.95(19) . . ?
O5 Mo4 O2 97.44(18) . . ?
O1 Mo4 O2 147.56(15) . . ?
O13 Mo4 O12 90.98(19) . . ?
O5 Mo4 O12 164.0(2) . . ?
O1 Mo4 O12 81.31(15) . . ?
O2 Mo4 O12 73.61(14) . . ?
O13 Mo4 O6 165.5(2) . 3_565 ?
O5 Mo4 O6 90.0(2) . 3_565 ?
O1 Mo4 O6 72.96(15) . 3_565 ?
O2 Mo4 O6 81.03(15) . 3_565 ?
O12 Mo4 O6 75.70(15) . 3_565 ?
Mo2 O1 Mo4 122.73(19) . . ?
Mo3 O2 Mo4 123.0(2) . . ?
Mo3 O3 Mo2 129.7(2) . 3_565 ?
Mo1 O6 Mo4 133.8(2) . 3_565 ?
Mo1 O6 Mo2 131.9(2) . 3_565 ?
Mo4 O6 Mo2 88.11(14) 3_565 3_565 ?
Mo1 O11 Mo2 128.14(19) . . ?
Mo1 O12 Mo4 130.6(2) . . ?
Mo1 O12 Mo3 129.5(2) . . ?
Mo4 O12 Mo3 88.33(13) . . ?
N1 C1 C2 123.1(6) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 C6 115.0(5) . . ?
C4 C5 C6 122.8(5) . . ?
N2 C6 C7 110.2(5) . . ?
N2 C6 C5 118.0(5) . . ?
C7 C6 C5 131.8(6) . . ?
C8 C7 C6 104.8(6) . . ?
C8 C7 H7A 127.6 . . ?
C6 C7 H7A 127.6 . . ?
N3 C8 C7 108.2(6) . . ?
N3 C8 H8A 125.9 . . ?
C7 C8 H8A 125.9 . . ?
N3 C9 C10 111.8(5) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 119.7(6) . . ?
C11 C10 C9 118.7(6) . . ?
C15 C10 C9 121.6(5) . . ?
C12 C11 C10 121.4(6) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 120.5(7) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C13 C14 C15 121.5(6) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C10 118.0(5) . . ?
C14 C15 C16 121.8(5) . . ?
C10 C15 C16 120.1(5) . . ?
N4 C16 C15 112.3(5) . . ?
N4 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
N4 C17 C18 107.1(5) . . ?
N4 C17 H17A 126.5 . . ?
C18 C17 H17A 126.5 . . ?
C17 C18 C19 105.5(5) . . ?
C17 C18 H18A 127.3 . . ?
C19 C18 H18A 127.3 . . ?
N5 C19 C18 110.6(5) . . ?
N5 C19 C20 117.6(5) . . ?
C18 C19 C20 131.8(6) . . ?
N6 C20 C21 121.0(5) . . ?
N6 C20 C19 116.4(5) . . ?
C21 C20 C19 122.6(5) . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 118.9(6) . . ?
C21 C22 H22A 120.5 . . ?
C23 C22 H22A 120.5 . . ?
C24 C23 C22 119.0(6) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
N6 C24 C23 122.6(6) . . ?
N6 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?
N7 C25 C26 123.5(8) . . ?
N7 C25 H25A 118.2 . . ?
C26 C25 H25A 118.2 . . ?
C27 C26 C25 118.1(7) . . ?
C27 C26 H26A 121.0 . . ?
C25 C26 H26A 121.0 . . ?
C26 C27 C28 120.2(8) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C29 118.9(8) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
N7 C29 C28 121.2(6) . . ?
N7 C29 C30 114.3(5) . . ?
C28 C29 C30 124.5(7) . . ?
N8 C30 C31 109.3(5) . . ?
N8 C30 C29 116.5(6) . . ?
C31 C30 C29 134.2(6) . . ?
C32 C31 C30 104.7(5) . . ?
C32 C31 H31A 127.7 . . ?
C30 C31 H31A 127.7 . . ?
N9 C32 C31 111.0(5) . . ?
N9 C32 H32A 124.5 . . ?
C31 C32 H32A 124.5 . . ?
N10 C33 C34 122.0(6) . . ?
N10 C33 H33A 119.0 . . ?
C34 C33 H33A 119.0 . . ?
C35 C34 C33 118.9(7) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C34 C35 C36 120.7(7) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C35 C36 C37 117.6(7) . . ?
C35 C36 H36A 121.2 . . ?
C37 C36 H36A 121.2 . . ?
N10 C37 C36 121.8(6) . . ?
N10 C37 C38 115.1(5) . . ?
C36 C37 C38 123.0(6) . . ?
N11 C38 C39 109.5(5) . . ?
N11 C38 C37 115.3(5) . . ?
C39 C38 C37 135.3(6) . . ?
C40 C39 C38 105.3(5) . . ?
C40 C39 H39A 127.4 . . ?
C38 C39 H39A 127.4 . . ?
N12 C40 C39 110.2(5) . . ?
N12 C40 H40A 124.9 . . ?
C39 C40 H40A 124.9 . . ?
C1 N1 C5 117.9(5) . . ?
C1 N1 Cu2 127.4(4) . . ?
C5 N1 Cu2 114.2(4) . . ?
C6 N2 N3 106.5(4) . . ?
C6 N2 Cu2 116.8(4) . . ?
N3 N2 Cu2 136.6(4) . . ?
C8 N3 N2 110.3(5) . . ?
C8 N3 C9 126.9(5) . . ?
N2 N3 C9 122.7(4) . . ?
N5 N4 C17 111.2(5) . . ?
N5 N4 C16 119.0(5) . . ?
C17 N4 C16 128.8(5) . . ?
C19 N5 N4 105.6(4) . . ?
C19 N5 Cu1 109.7(3) . . ?
N4 N5 Cu1 143.2(4) . . ?
C24 N6 C20 118.7(5) . . ?
C24 N6 Cu1 121.9(4) . . ?
C20 N6 Cu1 119.4(4) . . ?
C29 N7 C25 118.0(6) . . ?
C29 N7 Cu1 113.4(4) . . ?
C25 N7 Cu1 128.6(5) . . ?
C30 N8 N9 108.3(5) . . ?
C30 N8 Cu1 115.1(4) . . ?
N9 N8 Cu1 136.4(4) . . ?
C32 N9 N8 106.6(5) . . ?
C32 N9 Cu2 127.6(4) . . ?
N8 N9 Cu2 125.8(4) . . ?
C37 N10 C33 119.0(5) . . ?
C37 N10 Cu2 113.7(4) . . ?
C33 N10 Cu2 127.4(4) . . ?
N12 N11 C38 107.6(4) . . ?
N12 N11 Cu2 137.4(4) . . ?
C38 N11 Cu2 114.5(4) . . ?
C40 N12 N11 107.5(5) . . ?
C40 N12 Cu1 128.3(4) . . ?
N11 N12 Cu1 122.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 947644'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H96 Cu4 Mo16 N24 O60'
_chemical_formula_weight         4335.17

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                   14.8527(6)
_cell_length_b                   15.7723(5)
_cell_length_c                   17.4004(6)
_cell_angle_alpha                72.343(3)
_cell_angle_beta                 66.337(4)
_cell_angle_gamma                63.668(3)
_cell_volume                     3306.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4768
_cell_measurement_theta_min      2.9103
_cell_measurement_theta_max      29.1621

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2108
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_T_max  0.6448
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21482
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.1762
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11593
_reflns_number_gt                6257
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement, the command 'omit-3 50' was used to remove the weak
 reflections above 50 degree. 
 During the anisotropical refinement, the N12 and C6 atoms on the organic
 ligand possess ADP problems. Thus, the restrained command 'ISOR' was used to 
 restrain these two atoms so as to avoid such problem.
 The command in the ins file is as follows:
 ISOR 0.01 N12 C6
 Such an refinement led to a restraints value of 12.
;

_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)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11593
_refine_ls_number_parameters     891
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1706
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
Cu1 Cu 0.16559(12) 1.06763(10) 0.14556(9) 0.0378(4) Uani 1 1 d . . .
Cu2 Cu 0.27411(13) 0.46808(10) 0.38195(8) 0.0408(4) Uani 1 1 d . . .
Mo1 Mo 0.38838(9) 0.00894(8) 0.47899(7) 0.0395(3) Uani 1 1 d . . .
Mo2 Mo 0.52089(10) 0.23359(8) 0.44388(7) 0.0448(3) Uani 1 1 d . . .
Mo3 Mo 0.56000(10) 0.08552(8) 0.32650(7) 0.0434(3) Uani 1 1 d . . .
Mo4 Mo 0.35017(10) 0.15221(8) 0.59744(7) 0.0467(3) Uani 1 1 d . . .
Mo5 Mo -0.23297(9) 1.65690(7) 0.09508(6) 0.0416(3) Uani 1 1 d . . .
Mo6 Mo -0.21807(10) 1.43527(7) 0.10477(7) 0.0428(3) Uani 1 1 d . . .
Mo7 Mo 0.02817(9) 1.46237(7) 0.10169(6) 0.0372(3) Uani 1 1 d . . .
Mo8 Mo 0.01721(9) 1.28387(7) -0.00019(6) 0.0367(3) Uani 1 1 d . . .
O1 O 0.6576(8) 0.0455(6) 0.2381(5) 0.058(3) Uani 1 1 d . . .
O2 O 0.6346(7) 0.0975(6) 0.4973(5) 0.053(3) Uani 1 1 d . . .
O3 O 0.2910(8) 0.1621(6) 0.7010(5) 0.066(3) Uani 1 1 d . . .
O4 O 0.5881(9) 0.3000(7) 0.4381(6) 0.069(3) Uani 1 1 d . . .
O5 O 0.4171(7) 0.3138(5) 0.4071(5) 0.049(2) Uani 1 1 d . . .
O6 O 0.4567(8) 0.1629(6) 0.2908(6) 0.061(3) Uani 1 1 d . . .
O7 O 0.3356(7) 0.0325(5) 0.5946(5) 0.046(2) Uani 1 1 d . . .
O8 O 0.2907(7) 0.0910(6) 0.4378(5) 0.050(2) Uani 1 1 d . . .
O9 O 0.6060(7) 0.1688(6) 0.3471(4) 0.044(2) Uani 1 1 d . . .
O10 O 0.4437(7) 0.2180(5) 0.5620(5) 0.049(2) Uani 1 1 d . . .
O11 O 0.2563(7) 0.2308(6) 0.5493(5) 0.051(2) Uani 1 1 d . . .
O12 O 0.4709(6) 0.0970(5) 0.4680(4) 0.041(2) Uani 1 1 d . . .
O13 O -0.3126(8) 1.6621(6) 0.1960(5) 0.067(3) Uani 1 1 d . . .
O14 O -0.2812(8) 1.4040(6) 0.0624(6) 0.062(3) Uani 1 1 d . . .
O15 O 0.0765(7) 1.5548(5) 0.0411(5) 0.046(2) Uani 1 1 d . . .
O16 O -0.0905(7) 1.6313(5) -0.0400(5) 0.045(2) Uani 1 1 d . . .
O17 O -0.1211(7) 1.6851(5) 0.0995(4) 0.051(3) Uani 1 1 d . . .
O18 O -0.2636(6) 1.5700(5) 0.0619(5) 0.041(2) Uani 1 1 d . . .
O19 O -0.0440(8) 1.2514(6) -0.0445(5) 0.055(3) Uani 1 1 d . . .
O20 O -0.2964(7) 1.7611(6) 0.0396(6) 0.064(3) Uani 1 1 d . . .
O21 O 0.0943(7) 1.1793(5) 0.0429(5) 0.055(3) Uani 1 1 d . . .
O22 O -0.1126(7) 1.5031(5) 0.1255(5) 0.046(3) Uani 1 1 d . . .
O23 O -0.2852(7) 1.4297(6) 0.2095(5) 0.049(2) Uani 1 1 d . . .
O24 O 0.0586(8) 1.4228(7) 0.1926(5) 0.063(3) Uani 1 1 d . . .
O25 O -0.0901(6) 1.3269(5) 0.1006(4) 0.035(2) Uani 1 1 d . . .
O26 O 0.5049(7) -0.0213(5) 0.3760(5) 0.044(2) Uani 1 1 d . . .
C1 C 0.0232(12) 1.2051(8) 0.2656(7) 0.048(4) Uani 1 1 d . . .
H1A H 0.0825 1.2209 0.2543 0.058 Uiso 1 1 calc R . .
C2 C -0.0753(15) 1.2549(10) 0.3201(9) 0.070(5) Uani 1 1 d . . .
H2A H -0.0823 1.3044 0.3449 0.085 Uiso 1 1 calc R . .
C3 C -0.1593(17) 1.2328(12) 0.3370(10) 0.083(6) Uani 1 1 d . . .
H3A H -0.2247 1.2644 0.3763 0.100 Uiso 1 1 calc R . .
C4 C -0.1521(12) 1.1647(10) 0.2982(9) 0.064(5) Uani 1 1 d . . .
H4 H -0.2121 1.1512 0.3068 0.077 Uiso 1 1 calc R . .
C5 C -0.0496(11) 1.1153(8) 0.2441(8) 0.043(4) Uani 1 1 d . . .
C6 C -0.0329(13) 1.0410(9) 0.1996(9) 0.056(4) Uani 1 1 d U . .
C7 C -0.0959(15) 0.9973(12) 0.2006(12) 0.094(6) Uani 1 1 d . . .
H7A H -0.1687 1.0110 0.2320 0.112 Uiso 1 1 calc R . .
C8 C -0.0337(14) 0.9312(12) 0.1482(12) 0.083(6) Uani 1 1 d . . .
H8A H -0.0546 0.8902 0.1346 0.100 Uiso 1 1 calc R . .
C9 C 0.1603(11) 0.8735(8) 0.0596(8) 0.053(4) Uani 1 1 d . . .
H9A H 0.1967 0.9143 0.0148 0.063 Uiso 1 1 calc R . .
H9B H 0.1378 0.8436 0.0316 0.063 Uiso 1 1 calc R . .
C10 C 0.2374(11) 0.7954(8) 0.1039(8) 0.042(3) Uani 1 1 d . . .
C11 C 0.2299(13) 0.7869(8) 0.1866(7) 0.054(4) Uani 1 1 d . . .
H11A H 0.1723 0.8322 0.2207 0.064 Uiso 1 1 calc R . .
C12 C 0.3040(12) 0.7141(8) 0.2214(7) 0.053(4) Uani 1 1 d . . .
H12A H 0.2968 0.7109 0.2788 0.063 Uiso 1 1 calc R . .
C13 C 0.3886(10) 0.6455(8) 0.1752(7) 0.039(3) Uani 1 1 d . . .
C14 C 0.3902(13) 0.6530(10) 0.0925(8) 0.071(6) Uani 1 1 d . . .
H14A H 0.4441 0.6051 0.0592 0.085 Uiso 1 1 calc R . .
C15 C 0.3188(12) 0.7251(9) 0.0583(8) 0.057(4) Uani 1 1 d . . .
H15A H 0.3246 0.7278 0.0013 0.068 Uiso 1 1 calc R . .
C16 C 0.4713(11) 0.5676(8) 0.2092(7) 0.057(5) Uani 1 1 d . . .
H16A H 0.4777 0.5057 0.2006 0.069 Uiso 1 1 calc R . .
H16B H 0.5399 0.5755 0.1768 0.069 Uiso 1 1 calc R . .
C17 C 0.4914(11) 0.6012(9) 0.3322(9) 0.048(4) Uani 1 1 d . . .
H17A H 0.5417 0.6309 0.3011 0.057 Uiso 1 1 calc R . .
C18 C 0.4481(11) 0.5881(8) 0.4166(8) 0.047(4) Uani 1 1 d . . .
H18A H 0.4626 0.6052 0.4570 0.057 Uiso 1 1 calc R . .
C19 C 0.3797(9) 0.5456(7) 0.4328(7) 0.027(3) Uani 1 1 d . . .
C20 C 0.3044(10) 0.5165(7) 0.5111(6) 0.034(3) Uani 1 1 d . . .
C21 C 0.2945(10) 0.5285(8) 0.5901(7) 0.046(4) Uani 1 1 d . . .
H21A H 0.3364 0.5566 0.5950 0.055 Uiso 1 1 calc R . .
C22 C 0.2244(12) 0.4999(9) 0.6605(8) 0.051(4) Uani 1 1 d . . .
H22A H 0.2182 0.5051 0.7155 0.061 Uiso 1 1 calc R . .
C23 C 0.1625(12) 0.4630(9) 0.6497(7) 0.054(4) Uani 1 1 d . . .
H23A H 0.1112 0.4446 0.6979 0.065 Uiso 1 1 calc R . .
C24 C 0.1735(12) 0.4521(8) 0.5697(7) 0.049(4) Uani 1 1 d . . .
H24A H 0.1311 0.4259 0.5629 0.059 Uiso 1 1 calc R . .
C25 C 0.3871(14) 0.3833(11) 0.2272(7) 0.075(6) Uani 1 1 d . . .
H25A H 0.4358 0.3407 0.2570 0.090 Uiso 1 1 calc R . .
C26 C 0.4034(14) 0.3694(10) 0.1459(8) 0.081(6) Uani 1 1 d . . .
H26A H 0.4634 0.3186 0.1199 0.097 Uiso 1 1 calc R . .
C27 C 0.3305(14) 0.4310(12) 0.1047(8) 0.076(5) Uani 1 1 d . . .
H27A H 0.3392 0.4217 0.0503 0.091 Uiso 1 1 calc R . .
C28 C 0.2463(14) 0.5049(10) 0.1411(8) 0.062(5) Uani 1 1 d . . .
H28A H 0.1979 0.5484 0.1113 0.075 Uiso 1 1 calc R . .
C29 C 0.2307(12) 0.5172(9) 0.2213(7) 0.047(4) Uani 1 1 d . . .
C30 C 0.1391(11) 0.5875(8) 0.2672(7) 0.041(3) Uani 1 1 d . . .
C31 C 0.0527(13) 0.6527(10) 0.2417(8) 0.066(5) Uani 1 1 d . . .
H31A H 0.0409 0.6610 0.1896 0.079 Uiso 1 1 calc R . .
C32 C -0.0125(13) 0.7027(10) 0.3086(8) 0.059(4) Uani 1 1 d . . .
H32A H -0.0783 0.7544 0.3110 0.071 Uiso 1 1 calc R . .
C33 C -0.0028(12) 0.7012(9) 0.4495(8) 0.053(4) Uani 1 1 d . . .
H33A H 0.0187 0.6465 0.4934 0.064 Uiso 1 1 calc R . .
H33B H -0.0809 0.7313 0.4688 0.064 Uiso 1 1 calc R . .
C34 C 0.0442(11) 0.7735(8) 0.4395(7) 0.042(4) Uani 1 1 d . . .
C35 C -0.0104(11) 0.8722(8) 0.4179(8) 0.049(4) Uani 1 1 d . . .
H35A H -0.0796 0.8955 0.4140 0.059 Uiso 1 1 calc R . .
C36 C 0.0411(13) 0.9352(10) 0.4022(9) 0.058(4) Uani 1 1 d . . .
H36A H 0.0053 1.0016 0.3865 0.070 Uiso 1 1 calc R . .
C37 C 0.1384(11) 0.9064(8) 0.4082(7) 0.040(3) Uani 1 1 d . . .
C38 C 0.1827(11) 0.8108(9) 0.4337(8) 0.051(4) Uani 1 1 d . . .
H38A H 0.2510 0.7879 0.4394 0.061 Uiso 1 1 calc R . .
C39 C 0.1393(14) 0.7465(9) 0.4513(9) 0.070(5) Uani 1 1 d . . .
H39A H 0.1745 0.6818 0.4723 0.084 Uiso 1 1 calc R . .
C40 C 0.1940(12) 0.9721(9) 0.3801(8) 0.056(4) Uani 1 1 d . . .
H40A H 0.1448 1.0380 0.3674 0.067 Uiso 1 1 calc R . .
H40B H 0.2173 0.9706 0.4266 0.067 Uiso 1 1 calc R . .
C41 C 0.3861(12) 0.8910(10) 0.3005(9) 0.052(4) Uani 1 1 d . . .
H41A H 0.4140 0.8657 0.3467 0.062 Uiso 1 1 calc R . .
C42 C 0.4411(11) 0.8753(9) 0.2191(9) 0.055(4) Uani 1 1 d . . .
H42A H 0.5140 0.8388 0.1961 0.066 Uiso 1 1 calc R . .
C43 C 0.3660(12) 0.9253(8) 0.1777(8) 0.046(4) Uani 1 1 d . . .
C44 C 0.3784(12) 0.9382(9) 0.0857(9) 0.059(4) Uani 1 1 d . . .
C45 C 0.4734(13) 0.8875(10) 0.0302(10) 0.067(5) Uani 1 1 d . . .
H45A H 0.5321 0.8418 0.0483 0.081 Uiso 1 1 calc R . .
C46 C 0.4755(13) 0.9098(13) -0.0560(11) 0.079(6) Uani 1 1 d . . .
H46A H 0.5385 0.8770 -0.0965 0.095 Uiso 1 1 calc R . .
C47 C 0.3946(13) 0.9739(12) -0.0838(10) 0.076(5) Uani 1 1 d . . .
H47A H 0.3987 0.9871 -0.1418 0.091 Uiso 1 1 calc R . .
C48 C 0.3069(11) 1.0186(10) -0.0239(8) 0.054(4) Uani 1 1 d . . .
H48A H 0.2485 1.0650 -0.0420 0.064 Uiso 1 1 calc R . .
N1 N 0.0346(9) 1.1354(7) 0.2293(6) 0.042(3) Uani 1 1 d . . .
N2 N 0.0676(9) 1.0010(6) 0.1504(7) 0.045(3) Uani 1 1 d . . .
N3 N 0.0654(11) 0.9344(7) 0.1184(7) 0.055(3) Uani 1 1 d . . .
N4 N 0.4503(9) 0.5645(7) 0.2993(6) 0.042(3) Uani 1 1 d . . .
N5 N 0.3770(7) 0.5307(6) 0.3611(5) 0.028(2) Uani 1 1 d . . .
N6 N 0.2454(8) 0.4794(6) 0.5023(5) 0.033(2) Uani 1 1 d . . .
N7 N 0.3025(9) 0.4570(7) 0.2635(6) 0.048(3) Uani 1 1 d . . .
N8 N 0.1302(9) 0.5955(7) 0.3444(6) 0.044(3) Uani 1 1 d . . .
N9 N 0.0327(10) 0.6661(7) 0.3690(6) 0.048(3) Uani 1 1 d . . .
N10 N 0.2858(10) 0.9481(7) 0.3048(7) 0.048(3) Uani 1 1 d . . .
N11 N 0.2727(9) 0.9686(6) 0.2265(6) 0.040(3) Uani 1 1 d . . .
N12 N 0.2952(8) 1.0026(7) 0.0606(6) 0.037(2) Uani 1 1 d U . .
O1W O 0.1936(7) 0.3788(5) 0.4240(5) 0.043(2) Uani 1 1 d . . .
O2W O 0.2333(7) 1.1659(6) 0.1311(5) 0.054(3) Uani 1 1 d . . .
O3W O 0.1255(9) 0.3326(7) 0.3320(6) 0.080(3) Uiso 1 1 d . . .
O4W O 0.2905(10) 0.1678(8) 0.2613(7) 0.099(4) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N12 1.956(9) . ?
Cu1 N1 1.969(10) . ?
Cu1 O2W 2.103(9) . ?
Cu1 N2 2.106(11) . ?
Cu1 N11 2.283(11) . ?
Cu1 O21 2.317(8) . ?
Cu2 N7 1.977(10) . ?
Cu2 N6 2.010(9) . ?
Cu2 N5 2.030(10) . ?
Cu2 O1W 2.029(8) . ?
Cu2 N8 2.355(11) . ?
Mo1 O8 1.702(8) . ?
Mo1 O2 1.755(9) 2_656 ?
Mo1 O7 1.930(7) . ?
Mo1 O26 1.931(8) . ?
Mo1 O12 2.151(9) . ?
Mo1 O12 2.351(8) 2_656 ?
Mo1 Mo3 3.2180(17) . ?
Mo2 O4 1.699(10) . ?
Mo2 O5 1.720(9) . ?
Mo2 O10 1.911(8) . ?
Mo2 O9 1.916(7) . ?
Mo2 O2 2.271(9) . ?
Mo2 O12 2.448(9) . ?
Mo3 O1 1.689(8) . ?
Mo3 O6 1.695(9) . ?
Mo3 O9 1.897(8) . ?
Mo3 O26 2.007(8) . ?
Mo3 O12 2.300(7) . ?
Mo3 O7 2.314(8) 2_656 ?
Mo4 O3 1.680(8) . ?
Mo4 O11 1.719(9) . ?
Mo4 O10 1.894(10) . ?
Mo4 O7 2.011(9) . ?
Mo4 O26 2.321(8) 2_656 ?
Mo4 O12 2.368(7) . ?
Mo5 O13 1.681(8) . ?
Mo5 O20 1.707(8) . ?
Mo5 O18 1.915(9) . ?
Mo5 O17 1.933(10) . ?
Mo5 O22 2.344(7) . ?
Mo5 O16 2.447(7) . ?
Mo6 O23 1.687(7) . ?
Mo6 O14 1.689(10) . ?
Mo6 O25 1.903(7) . ?
Mo6 O18 1.922(7) . ?
Mo6 O22 2.430(10) . ?
Mo7 O24 1.679(8) . ?
Mo7 O15 1.773(8) . ?
Mo7 O16 1.773(7) 2_585 ?
Mo7 O22 1.797(9) . ?
Mo8 O21 1.691(7) . ?
Mo8 O19 1.702(9) . ?
Mo8 O25 1.896(6) . ?
Mo8 O17 1.904(8) 2_585 ?
Mo8 O15 2.339(7) 2_585 ?
Mo8 O16 2.437(9) 2_585 ?
O2 Mo1 1.755(9) 2_656 ?
O7 Mo3 2.314(8) 2_656 ?
O12 Mo1 2.351(8) 2_656 ?
O15 Mo8 2.339(7) 2_585 ?
O16 Mo7 1.773(7) 2_585 ?
O16 Mo8 2.437(9) 2_585 ?
O17 Mo8 1.904(8) 2_585 ?
O26 Mo4 2.321(8) 2_656 ?
C1 N1 1.344(15) . ?
C1 C2 1.406(18) . ?
C1 H1A 0.9500 . ?
C2 C3 1.34(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.434(17) . ?
C4 H4 0.9500 . ?
C5 N1 1.332(17) . ?
C5 C6 1.474(18) . ?
C6 N2 1.351(16) . ?
C6 C7 1.38(2) . ?
C7 C8 1.35(2) . ?
C7 H7A 0.9500 . ?
C8 N3 1.368(19) . ?
C8 H8A 0.9500 . ?
C9 N3 1.481(16) . ?
C9 C10 1.519(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.366(16) . ?
C10 C15 1.376(16) . ?
C11 C12 1.374(18) . ?
C11 H11A 0.9500 . ?
C12 C13 1.381(15) . ?
C12 H12A 0.9500 . ?
C13 C14 1.400(18) . ?
C13 C16 1.474(17) . ?
C14 C15 1.341(19) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 N4 1.461(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.337(16) . ?
C17 N4 1.353(16) . ?
C17 H17A 0.9500 . ?
C18 C19 1.348(17) . ?
C18 H18A 0.9500 . ?
C19 N5 1.356(13) . ?
C19 C20 1.474(15) . ?
C20 N6 1.323(15) . ?
C20 C21 1.385(16) . ?
C21 C22 1.359(18) . ?
C21 H21A 0.9500 . ?
C22 C23 1.38(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(16) . ?
C23 H23A 0.9500 . ?
C24 N6 1.340(15) . ?
C24 H24A 0.9500 . ?
C25 N7 1.357(16) . ?
C25 C26 1.406(18) . ?
C25 H25A 0.9500 . ?
C26 C27 1.38(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.358(18) . ?
C27 H27A 0.9500 . ?
C28 C29 1.379(16) . ?
C28 H28A 0.9500 . ?
C29 N7 1.374(17) . ?
C29 C30 1.430(16) . ?
C30 N8 1.335(14) . ?
C30 C31 1.382(19) . ?
C31 C32 1.375(17) . ?
C31 H31A 0.9500 . ?
C32 N9 1.319(17) . ?
C32 H32A 0.9500 . ?
C33 N9 1.472(14) . ?
C33 C34 1.518(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.37(2) . ?
C34 C35 1.411(16) . ?
C35 C36 1.411(19) . ?
C35 H35A 0.9500 . ?
C36 C37 1.35(2) . ?
C36 H36A 0.9500 . ?
C37 C38 1.360(16) . ?
C37 C40 1.458(18) . ?
C38 C39 1.33(2) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 N10 1.459(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N10 1.340(17) . ?
C41 C42 1.356(17) . ?
C41 H41A 0.9500 . ?
C42 C43 1.380(19) . ?
C42 H42A 0.9500 . ?
C43 N11 1.295(15) . ?
C43 C44 1.496(18) . ?
C44 N12 1.341(17) . ?
C44 C45 1.393(18) . ?
C45 C46 1.42(2) . ?
C45 H45A 0.9500 . ?
C46 C47 1.34(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.350(17) . ?
C47 H47A 0.9500 . ?
C48 N12 1.366(15) . ?
C48 H48A 0.9500 . ?
N2 N3 1.348(14) . ?
N4 N5 1.361(13) . ?
N8 N9 1.372(14) . ?
N10 N11 1.375(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Cu1 N1 178.9(4) . . ?
N12 Cu1 O2W 87.5(4) . . ?
N1 Cu1 O2W 91.9(4) . . ?
N12 Cu1 N2 99.9(4) . . ?
N1 Cu1 N2 80.4(4) . . ?
O2W Cu1 N2 165.3(4) . . ?
N12 Cu1 N11 77.9(4) . . ?
N1 Cu1 N11 103.0(4) . . ?
O2W Cu1 N11 85.1(4) . . ?
N2 Cu1 N11 108.8(4) . . ?
N12 Cu1 O21 92.6(3) . . ?
N1 Cu1 O21 86.3(4) . . ?
O2W Cu1 O21 83.1(3) . . ?
N2 Cu1 O21 83.9(4) . . ?
N11 Cu1 O21 165.2(4) . . ?
N7 Cu2 N6 179.9(5) . . ?
N7 Cu2 N5 99.1(4) . . ?
N6 Cu2 N5 80.8(4) . . ?
N7 Cu2 O1W 89.8(4) . . ?
N6 Cu2 O1W 90.3(4) . . ?
N5 Cu2 O1W 164.3(4) . . ?
N7 Cu2 N8 76.7(4) . . ?
N6 Cu2 N8 103.3(4) . . ?
N5 Cu2 N8 103.6(4) . . ?
O1W Cu2 N8 90.9(4) . . ?
O8 Mo1 O2 103.6(4) . 2_656 ?
O8 Mo1 O7 103.2(4) . . ?
O2 Mo1 O7 96.5(4) 2_656 . ?
O8 Mo1 O26 100.5(4) . . ?
O2 Mo1 O26 96.1(3) 2_656 . ?
O7 Mo1 O26 149.7(4) . . ?
O8 Mo1 O12 100.3(4) . . ?
O2 Mo1 O12 156.1(4) 2_656 . ?
O7 Mo1 O12 79.4(3) . . ?
O26 Mo1 O12 78.0(3) . . ?
O8 Mo1 O12 176.1(4) . 2_656 ?
O2 Mo1 O12 80.1(4) 2_656 2_656 ?
O7 Mo1 O12 77.2(3) . 2_656 ?
O26 Mo1 O12 77.9(3) . 2_656 ?
O12 Mo1 O12 76.0(3) . 2_656 ?
O8 Mo1 Mo3 90.4(3) . . ?
O2 Mo1 Mo3 132.1(3) 2_656 . ?
O7 Mo1 Mo3 124.9(3) . . ?
O26 Mo1 Mo3 36.0(2) . . ?
O12 Mo1 Mo3 45.57(18) . . ?
O12 Mo1 Mo3 86.24(19) 2_656 . ?
O4 Mo2 O5 104.7(5) . . ?
O4 Mo2 O10 102.8(4) . . ?
O5 Mo2 O10 98.3(4) . . ?
O4 Mo2 O9 103.0(4) . . ?
O5 Mo2 O9 98.5(4) . . ?
O10 Mo2 O9 144.3(3) . . ?
O4 Mo2 O2 92.3(4) . . ?
O5 Mo2 O2 163.0(4) . . ?
O10 Mo2 O2 77.1(3) . . ?
O9 Mo2 O2 77.6(3) . . ?
O4 Mo2 O12 161.4(4) . . ?
O5 Mo2 O12 93.9(4) . . ?
O10 Mo2 O12 74.6(3) . . ?
O9 Mo2 O12 73.0(3) . . ?
O2 Mo2 O12 69.1(3) . . ?
O1 Mo3 O6 103.9(4) . . ?
O1 Mo3 O9 101.4(4) . . ?
O6 Mo3 O9 102.5(4) . . ?
O1 Mo3 O26 101.5(4) . . ?
O6 Mo3 O26 95.5(4) . . ?
O9 Mo3 O26 146.5(3) . . ?
O1 Mo3 O12 159.6(4) . . ?
O6 Mo3 O12 96.3(4) . . ?
O9 Mo3 O12 77.0(3) . . ?
O26 Mo3 O12 73.0(3) . . ?
O1 Mo3 O7 88.2(4) . 2_656 ?
O6 Mo3 O7 164.1(4) . 2_656 ?
O9 Mo3 O7 84.9(3) . 2_656 ?
O26 Mo3 O7 71.6(3) . 2_656 ?
O12 Mo3 O7 71.4(3) . 2_656 ?
O1 Mo3 Mo1 135.9(3) . . ?
O6 Mo3 Mo1 85.4(3) . . ?
O9 Mo3 Mo1 118.8(2) . . ?
O26 Mo3 Mo1 34.4(2) . . ?
O12 Mo3 Mo1 41.9(2) . . ?
O7 Mo3 Mo1 78.7(2) 2_656 . ?
O3 Mo4 O11 105.0(4) . . ?
O3 Mo4 O10 103.0(4) . . ?
O11 Mo4 O10 101.1(4) . . ?
O3 Mo4 O7 101.0(4) . . ?
O11 Mo4 O7 96.4(4) . . ?
O10 Mo4 O7 145.2(3) . . ?
O3 Mo4 O26 92.1(4) . 2_656 ?
O11 Mo4 O26 160.9(3) . 2_656 ?
O10 Mo4 O26 83.0(3) . 2_656 ?
O7 Mo4 O26 71.4(3) . 2_656 ?
O3 Mo4 O12 162.7(4) . . ?
O11 Mo4 O12 91.9(3) . . ?
O10 Mo4 O12 76.9(3) . . ?
O7 Mo4 O12 72.7(3) . . ?
O26 Mo4 O12 70.7(3) 2_656 . ?
O13 Mo5 O20 104.1(4) . . ?
O13 Mo5 O18 102.2(4) . . ?
O20 Mo5 O18 99.1(4) . . ?
O13 Mo5 O17 100.5(5) . . ?
O20 Mo5 O17 101.3(4) . . ?
O18 Mo5 O17 144.6(3) . . ?
O13 Mo5 O22 94.6(4) . . ?
O20 Mo5 O22 161.0(4) . . ?
O18 Mo5 O22 73.1(3) . . ?
O17 Mo5 O22 78.3(3) . . ?
O13 Mo5 O16 169.3(4) . . ?
O20 Mo5 O16 85.4(4) . . ?
O18 Mo5 O16 81.0(3) . . ?
O17 Mo5 O16 72.2(3) . . ?
O22 Mo5 O16 76.4(3) . . ?
O23 Mo6 O14 105.4(5) . . ?
O23 Mo6 O25 102.9(4) . . ?
O14 Mo6 O25 103.2(4) . . ?
O23 Mo6 O18 104.0(4) . . ?
O14 Mo6 O18 98.5(4) . . ?
O25 Mo6 O18 139.2(3) . . ?
O23 Mo6 O22 89.3(4) . . ?
O14 Mo6 O22 163.9(4) . . ?
O25 Mo6 O22 79.4(3) . . ?
O18 Mo6 O22 71.0(3) . . ?
O24 Mo7 O15 109.5(5) . . ?
O24 Mo7 O16 110.1(4) . 2_585 ?
O15 Mo7 O16 107.3(4) . 2_585 ?
O24 Mo7 O22 109.4(4) . . ?
O15 Mo7 O22 111.5(4) . . ?
O16 Mo7 O22 109.0(4) 2_585 . ?
O21 Mo8 O19 104.7(5) . . ?
O21 Mo8 O25 99.2(4) . . ?
O19 Mo8 O25 103.2(4) . . ?
O21 Mo8 O17 100.2(4) . 2_585 ?
O19 Mo8 O17 100.0(4) . 2_585 ?
O25 Mo8 O17 144.6(3) . 2_585 ?
O21 Mo8 O15 165.3(4) . 2_585 ?
O19 Mo8 O15 89.9(4) . 2_585 ?
O25 Mo8 O15 74.8(3) . 2_585 ?
O17 Mo8 O15 79.0(3) 2_585 2_585 ?
O21 Mo8 O16 89.3(4) . 2_585 ?
O19 Mo8 O16 165.4(3) . 2_585 ?
O25 Mo8 O16 78.1(3) . 2_585 ?
O17 Mo8 O16 72.9(3) 2_585 2_585 ?
O15 Mo8 O16 76.4(3) 2_585 2_585 ?
Mo1 O2 Mo2 118.2(5) 2_656 . ?
Mo1 O7 Mo4 110.0(4) . . ?
Mo1 O7 Mo3 110.9(3) . 2_656 ?
Mo4 O7 Mo3 103.4(4) . 2_656 ?
Mo3 O9 Mo2 118.2(4) . . ?
Mo4 O10 Mo2 117.5(4) . . ?
Mo1 O12 Mo3 92.5(3) . . ?
Mo1 O12 Mo1 104.0(3) . 2_656 ?
Mo3 O12 Mo1 97.7(3) . 2_656 ?
Mo1 O12 Mo4 91.1(3) . . ?
Mo3 O12 Mo4 163.6(4) . . ?
Mo1 O12 Mo4 96.8(3) 2_656 . ?
Mo1 O12 Mo2 163.4(4) . . ?
Mo3 O12 Mo2 87.0(3) . . ?
Mo1 O12 Mo2 92.5(3) 2_656 . ?
Mo4 O12 Mo2 85.0(2) . . ?
Mo7 O15 Mo8 129.3(5) . 2_585 ?
Mo7 O16 Mo8 131.1(4) 2_585 2_585 ?
Mo7 O16 Mo5 132.4(4) 2_585 . ?
Mo8 O16 Mo5 87.2(3) 2_585 . ?
Mo8 O17 Mo5 122.7(4) 2_585 . ?
Mo5 O18 Mo6 122.2(4) . . ?
Mo8 O21 Cu1 158.1(5) . . ?
Mo7 O22 Mo5 129.3(4) . . ?
Mo7 O22 Mo6 130.2(4) . . ?
Mo5 O22 Mo6 89.4(3) . . ?
Mo8 O25 Mo6 125.1(4) . . ?
Mo1 O26 Mo3 109.6(3) . . ?
Mo1 O26 Mo4 111.9(3) . 2_656 ?
Mo3 O26 Mo4 103.3(4) . 2_656 ?
N1 C1 C2 120.9(15) . . ?
N1 C1 H1A 119.6 . . ?
C2 C1 H1A 119.6 . . ?
C3 C2 C1 120.1(14) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.8(17) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C5 116.6(17) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
N1 C5 C4 122.4(12) . . ?
N1 C5 C6 116.5(12) . . ?
C4 C5 C6 121.1(15) . . ?
N2 C6 C7 110.9(13) . . ?
N2 C6 C5 114.6(14) . . ?
C7 C6 C5 134.3(15) . . ?
C8 C7 C6 106.2(16) . . ?
C8 C7 H7A 126.9 . . ?
C6 C7 H7A 126.9 . . ?
C7 C8 N3 107.1(15) . . ?
C7 C8 H8A 126.5 . . ?
N3 C8 H8A 126.5 . . ?
N3 C9 C10 112.9(10) . . ?
N3 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C15 117.3(12) . . ?
C11 C10 C9 125.2(11) . . ?
C15 C10 C9 117.4(11) . . ?
C10 C11 C12 121.3(12) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C11 C12 C13 121.9(11) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C14 115.2(12) . . ?
C12 C13 C16 123.8(11) . . ?
C14 C13 C16 121.0(11) . . ?
C15 C14 C13 122.6(12) . . ?
C15 C14 H14A 118.7 . . ?
C13 C14 H14A 118.7 . . ?
C14 C15 C10 121.5(12) . . ?
C14 C15 H15A 119.2 . . ?
C10 C15 H15A 119.2 . . ?
N4 C16 C13 113.3(9) . . ?
N4 C16 H16A 108.9 . . ?
C13 C16 H16A 108.9 . . ?
N4 C16 H16B 108.9 . . ?
C13 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 N4 107.3(12) . . ?
C18 C17 H17A 126.3 . . ?
N4 C17 H17A 126.3 . . ?
C17 C18 C19 106.2(13) . . ?
C17 C18 H18A 126.9 . . ?
C19 C18 H18A 126.9 . . ?
C18 C19 N5 112.6(10) . . ?
C18 C19 C20 133.6(11) . . ?
N5 C19 C20 113.8(11) . . ?
N6 C20 C21 121.4(11) . . ?
N6 C20 C19 116.8(10) . . ?
C21 C20 C19 121.8(12) . . ?
C22 C21 C20 119.6(14) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C21 C22 C23 118.0(12) . . ?
C21 C22 H22A 121.0 . . ?
C23 C22 H22A 121.0 . . ?
C22 C23 C24 121.3(13) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
N6 C24 C23 118.5(13) . . ?
N6 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
N7 C25 C26 120.7(15) . . ?
N7 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C27 C26 C25 118.5(13) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C28 C27 C26 120.6(14) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 120.3(15) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
N7 C29 C28 120.2(12) . . ?
N7 C29 C30 116.0(10) . . ?
C28 C29 C30 123.7(14) . . ?
N8 C30 C31 112.2(11) . . ?
N8 C30 C29 120.1(12) . . ?
C31 C30 C29 127.8(12) . . ?
C32 C31 C30 104.5(13) . . ?
C32 C31 H31A 127.8 . . ?
C30 C31 H31A 127.8 . . ?
N9 C32 C31 107.8(13) . . ?
N9 C32 H32A 126.1 . . ?
C31 C32 H32A 126.1 . . ?
N9 C33 C34 111.2(10) . . ?
N9 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
N9 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C39 C34 C35 117.5(14) . . ?
C39 C34 C33 122.0(12) . . ?
C35 C34 C33 120.5(14) . . ?
C36 C35 C34 117.9(14) . . ?
C36 C35 H35A 121.0 . . ?
C34 C35 H35A 121.0 . . ?
C37 C36 C35 123.5(13) . . ?
C37 C36 H36A 118.2 . . ?
C35 C36 H36A 118.2 . . ?
C36 C37 C38 114.6(14) . . ?
C36 C37 C40 121.3(12) . . ?
C38 C37 C40 123.8(14) . . ?
C39 C38 C37 126.0(15) . . ?
C39 C38 H38A 117.0 . . ?
C37 C38 H38A 117.0 . . ?
C38 C39 C34 120.1(13) . . ?
C38 C39 H39A 119.9 . . ?
C34 C39 H39A 119.9 . . ?
N10 C40 C37 112.3(10) . . ?
N10 C40 H40A 109.1 . . ?
C37 C40 H40A 109.1 . . ?
N10 C40 H40B 109.1 . . ?
C37 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
N10 C41 C42 108.5(13) . . ?
N10 C41 H41A 125.7 . . ?
C42 C41 H41A 125.7 . . ?
C41 C42 C43 103.5(12) . . ?
C41 C42 H42A 128.3 . . ?
C43 C42 H42A 128.3 . . ?
N11 C43 C42 113.9(12) . . ?
N11 C43 C44 116.7(13) . . ?
C42 C43 C44 129.4(13) . . ?
N12 C44 C45 123.1(14) . . ?
N12 C44 C43 116.4(12) . . ?
C45 C44 C43 120.4(14) . . ?
C44 C45 C46 114.4(15) . . ?
C44 C45 H45A 122.8 . . ?
C46 C45 H45A 122.8 . . ?
C47 C46 C45 124.4(14) . . ?
C47 C46 H46A 117.8 . . ?
C45 C46 H46A 117.8 . . ?
C46 C47 C48 115.6(14) . . ?
C46 C47 H47A 122.2 . . ?
C48 C47 H47A 122.2 . . ?
C47 C48 N12 125.3(13) . . ?
C47 C48 H48A 117.3 . . ?
N12 C48 H48A 117.3 . . ?
C5 N1 C1 119.1(11) . . ?
C5 N1 Cu1 116.3(8) . . ?
C1 N1 Cu1 124.4(10) . . ?
C6 N2 N3 104.6(12) . . ?
C6 N2 Cu1 112.0(9) . . ?
N3 N2 Cu1 143.3(10) . . ?
N2 N3 C8 111.1(12) . . ?
N2 N3 C9 122.7(13) . . ?
C8 N3 C9 126.3(13) . . ?
C17 N4 N5 111.4(9) . . ?
C17 N4 C16 126.1(12) . . ?
N5 N4 C16 122.2(11) . . ?
C19 N5 N4 102.4(9) . . ?
C19 N5 Cu2 114.2(7) . . ?
N4 N5 Cu2 143.4(7) . . ?
C20 N6 C24 121.2(10) . . ?
C20 N6 Cu2 114.4(7) . . ?
C24 N6 Cu2 124.4(9) . . ?
C25 N7 C29 119.7(11) . . ?
C25 N7 Cu2 119.8(9) . . ?
C29 N7 Cu2 120.1(8) . . ?
C30 N8 N9 103.5(11) . . ?
C30 N8 Cu2 106.7(8) . . ?
N9 N8 Cu2 148.6(7) . . ?
C32 N9 N8 112.0(10) . . ?
C32 N9 C33 127.6(12) . . ?
N8 N9 C33 119.8(11) . . ?
C41 N10 N11 110.0(10) . . ?
C41 N10 C40 128.5(12) . . ?
N11 N10 C40 120.2(12) . . ?
C43 N11 N10 104.0(11) . . ?
C43 N11 Cu1 109.5(8) . . ?
N10 N11 Cu1 144.9(8) . . ?
C44 N12 C48 117.2(11) . . ?
C44 N12 Cu1 118.9(9) . . ?
C48 N12 Cu1 123.9(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.167
_database_code_depnum_ccdc_archive 'CCDC 947645'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H62 Cu4 Mo8 N18 O27'
_chemical_formula_weight         2633.08

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   22.820(5)
_cell_length_b                   14.239(3)
_cell_length_c                   25.933(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.55(3)
_cell_angle_gamma                90.00
_cell_volume                     8424(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21520
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5152
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_T_max  0.6405
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            28518
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7361
_reflns_number_gt                3935
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement, the command 'omit-3 50' was used to omit the weak
 reflections above 50 degree.
 During the anisotropical refinement, the C3, C19 and C20 atoms on the organic
 ligand possess ADP problems. Thus, the restrained command 'ISOR' was used to 
 restrain these two atoms so as to avoid such problem. 
 The command is in the ins file as follows:
 ISOR 0.005 C3 C19 C20
 Such a refinement led to a restraints value of 18.
;

_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)+(0.0469P)²+6.6927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7361
_refine_ls_number_parameters     581
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.021
_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
Cu1 Cu -0.05023(7) 0.70907(10) -0.04347(6) 0.0773(5) Uani 1 1 d . . .
Cu2 Cu -0.18945(7) 0.50806(11) 0.25571(6) 0.0800(5) Uani 1 1 d . . .
N4 N -0.1490(5) 0.3845(7) 0.2390(4) 0.074(3) Uani 1 1 d . . .
N5 N -0.2395(5) 0.4704(8) 0.1941(4) 0.079(3) Uani 1 1 d . . .
N6 N -0.2825(6) 0.4997(9) 0.1645(4) 0.092(4) Uani 1 1 d . . .
N7 N -0.2617(4) 1.0235(7) 0.1333(3) 0.060(2) Uani 1 1 d . . .
N8 N -0.2912(4) 1.0531(6) 0.1748(3) 0.054(2) Uani 1 1 d . . .
N9 N -0.3611(4) 1.1320(7) 0.2417(3) 0.067(3) Uani 1 1 d . . .
C13 C -0.1070(6) 0.3374(12) 0.2676(6) 0.103(5) Uani 1 1 d . . .
H13A H -0.0916 0.3655 0.2983 0.123 Uiso 1 1 calc R . .
C14 C -0.0858(7) 0.2489(12) 0.2529(9) 0.128(7) Uani 1 1 d . . .
H14A H -0.0578 0.2150 0.2733 0.153 Uiso 1 1 calc R . .
C15 C -0.1077(11) 0.2159(18) 0.2085(9) 0.149(10) Uani 1 1 d . . .
H15A H -0.0934 0.1565 0.1979 0.179 Uiso 1 1 calc R . .
C16 C -0.1466(10) 0.2559(12) 0.1779(7) 0.120(7) Uani 1 1 d . . .
H16A H -0.1597 0.2288 0.1461 0.144 Uiso 1 1 calc R . .
C17 C -0.1680(7) 0.3452(11) 0.1964(5) 0.085(4) Uani 1 1 d . . .
C18 C -0.2136(7) 0.3935(10) 0.1702(4) 0.078(4) Uani 1 1 d . . .
C19 C -0.2440(7) 0.3823(11) 0.1234(6) 0.110(5) Uani 1 1 d U . .
H19A H -0.2354 0.3377 0.0974 0.133 Uiso 1 1 calc R . .
C20 C -0.2867(6) 0.4438(10) 0.1215(5) 0.091(4) Uani 1 1 d U . .
H20A H -0.3157 0.4490 0.0947 0.110 Uiso 1 1 calc R . .
C21 C -0.3209(5) 0.5739(10) 0.1821(5) 0.092(4) Uani 1 1 d . . .
H21A H -0.3265 0.5662 0.2195 0.111 Uiso 1 1 calc R . .
H21B H -0.3596 0.5671 0.1644 0.111 Uiso 1 1 calc R . .
C22 C -0.2972(5) 0.6738(10) 0.1720(5) 0.077(4) Uani 1 1 d . . .
C23 C -0.3146(5) 0.7265(10) 0.1293(5) 0.083(4) Uani 1 1 d . . .
H23A H -0.3434 0.7013 0.1061 0.100 Uiso 1 1 calc R . .
C24 C -0.2917(5) 0.8142(9) 0.1192(4) 0.071(3) Uani 1 1 d . . .
H24A H -0.3050 0.8480 0.0896 0.085 Uiso 1 1 calc R . .
C25 C -0.2498(5) 0.8527(9) 0.1519(5) 0.064(3) Uani 1 1 d . . .
C26 C -0.2349(5) 0.8039(10) 0.1962(5) 0.090(4) Uani 1 1 d . . .
H26A H -0.2077 0.8304 0.2204 0.108 Uiso 1 1 calc R . .
C27 C -0.2590(6) 0.7175(9) 0.2059(5) 0.091(4) Uani 1 1 d . . .
H27A H -0.2487 0.6868 0.2374 0.109 Uiso 1 1 calc R . .
C28 C -0.2227(5) 0.9455(9) 0.1395(5) 0.078(4) Uani 1 1 d . . .
H28A H -0.1937 0.9609 0.1674 0.093 Uiso 1 1 calc R . .
H28B H -0.2008 0.9384 0.1073 0.093 Uiso 1 1 calc R . .
C29 C -0.2738(5) 1.0799(10) 0.0921(4) 0.075(4) Uani 1 1 d . . .
H29A H -0.2588 1.0725 0.0585 0.091 Uiso 1 1 calc R . .
C30 C -0.3104(5) 1.1477(10) 0.1069(4) 0.073(4) Uani 1 1 d . . .
H30A H -0.3264 1.1974 0.0866 0.088 Uiso 1 1 calc R . .
C31 C -0.3196(4) 1.1292(8) 0.1584(4) 0.054(3) Uani 1 1 d . . .
C32 C -0.3562(4) 1.1751(7) 0.1962(4) 0.052(3) Uani 1 1 d . . .
C33 C -0.3817(5) 1.2631(9) 0.1868(5) 0.076(3) Uani 1 1 d . . .
H33A H -0.3766 1.2940 0.1548 0.091 Uiso 1 1 calc R . .
C34 C -0.4140(6) 1.3039(10) 0.2244(6) 0.091(4) Uani 1 1 d . . .
H34A H -0.4330 1.3624 0.2184 0.109 Uiso 1 1 calc R . .
C35 C -0.4185(5) 1.2595(12) 0.2705(5) 0.092(4) Uani 1 1 d . . .
H35A H -0.4402 1.2873 0.2973 0.110 Uiso 1 1 calc R . .
C36 C -0.3909(5) 1.1727(10) 0.2784(5) 0.077(4) Uani 1 1 d . . .
H36A H -0.3936 1.1425 0.3109 0.092 Uiso 1 1 calc R . .
Mo1 Mo -0.01590(4) 1.16621(6) -0.06073(3) 0.0449(2) Uani 1 1 d . . .
Mo2 Mo -0.06274(4) 0.94593(6) -0.02446(3) 0.0403(2) Uani 1 1 d . . .
Mo3 Mo -0.04704(4) 1.03631(6) 0.10006(3) 0.0518(3) Uani 1 1 d . . .
Mo4 Mo -0.12727(4) 1.14886(7) 0.01488(4) 0.0593(3) Uani 1 1 d . . .
O1 O -0.1058(4) 1.2486(5) 0.0448(3) 0.086(3) Uani 1 1 d . . .
O2 O 0.0059(3) 1.2625(4) -0.0251(3) 0.0602(19) Uani 1 1 d . . .
O3 O -0.1999(3) 1.1596(6) 0.0032(3) 0.088(3) Uani 1 1 d . . .
O4 O -0.1307(2) 1.0000(4) -0.0231(2) 0.0465(16) Uani 1 1 d . . .
O5 O -0.1230(3) 1.0669(5) 0.0741(2) 0.0595(19) Uani 1 1 d . . .
O6 O -0.0070(3) 1.1992(5) -0.1221(2) 0.0546(18) Uani 1 1 d . . .
O7 O -0.0621(3) 0.9736(5) 0.1527(3) 0.069(2) Uani 1 1 d . . .
O8 O 0.0331(3) 0.9872(4) 0.0838(2) 0.0435(15) Uani 1 1 d . . .
O9 O -0.0578(3) 0.9059(4) 0.0471(2) 0.0439(15) Uani 1 1 d . . .
O10 O -0.0977(3) 1.1724(4) -0.0529(2) 0.0469(16) Uani 1 1 d . . .
O11 O 0.0303(2) 0.9223(4) -0.0138(2) 0.0377(14) Uani 1 1 d . . .
O12 O -0.0232(3) 1.1407(5) 0.1223(3) 0.073(2) Uani 1 1 d . . .
O13 O -0.0758(3) 0.8375(4) -0.0515(2) 0.0498(17) Uani 1 1 d . . .
C1 C 0.0091(6) 0.6122(10) -0.1311(6) 0.094(4) Uani 1 1 d . . .
H1A H 0.0259 0.6712 -0.1392 0.113 Uiso 1 1 calc R . .
C2 C 0.0201(6) 0.5356(11) -0.1616(6) 0.104(5) Uani 1 1 d . . .
H2A H 0.0441 0.5414 -0.1908 0.125 Uiso 1 1 calc R . .
C3 C -0.0037(6) 0.4515(12) -0.1492(6) 0.102(5) Uani 1 1 d U . .
H3A H 0.0018 0.3993 -0.1714 0.122 Uiso 1 1 calc R . .
C4 C -0.0353(5) 0.4399(9) -0.1062(6) 0.088(4) Uani 1 1 d . . .
H4A H -0.0486 0.3798 -0.0958 0.106 Uiso 1 1 calc R . .
C5 C -0.0474(5) 0.5217(8) -0.0776(5) 0.062(3) Uani 1 1 d . . .
C6 C -0.0816(5) 0.5189(8) -0.0323(5) 0.068(3) Uani 1 1 d . . .
C7 C -0.0992(7) 0.4442(9) -0.0020(6) 0.103(5) Uani 1 1 d . . .
H7A H -0.0917 0.3792 -0.0069 0.124 Uiso 1 1 calc R . .
C8 C -0.1293(6) 0.4851(10) 0.0361(6) 0.094(5) Uani 1 1 d . . .
H8A H -0.1473 0.4528 0.0636 0.113 Uiso 1 1 calc R . .
C9 C -0.1584(6) 0.6515(10) 0.0590(5) 0.088(4) Uani 1 1 d . . .
H9A H -0.1287 0.6975 0.0713 0.105 Uiso 1 1 calc R . .
H9B H -0.1756 0.6221 0.0898 0.105 Uiso 1 1 calc R . .
C10 C -0.2057(5) 0.7022(11) 0.0291(4) 0.074(4) Uani 1 1 d . . .
C11 C -0.2014(6) 0.7958(11) 0.0164(5) 0.081(4) Uani 1 1 d . . .
H11A H -0.1675 0.8294 0.0280 0.097 Uiso 1 1 calc R . .
C12 C -0.2429(6) 0.8422(9) -0.0116(5) 0.075(4) Uani 1 1 d . . .
H12 H -0.2371 0.9066 -0.0196 0.090 Uiso 1 1 calc R . .
N1 N -0.0256(4) 0.6044(6) -0.0897(4) 0.065(3) Uani 1 1 d . . .
N2 N -0.1013(4) 0.6006(7) -0.0125(3) 0.064(2) Uani 1 1 d . . .
N3 N -0.1300(4) 0.5795(8) 0.0292(4) 0.078(3) Uani 1 1 d . . .
O1W O -0.0217(10) 0.0405(15) 0.2607(10) 0.155(10) Uiso 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O13 1.929(6) . ?
Cu1 N1 2.003(10) . ?
Cu1 O2 2.063(7) 5_575 ?
Cu1 N2 2.107(9) . ?
Cu2 N8 1.974(8) 4_445 ?
Cu2 N5 2.011(9) . ?
Cu2 N4 2.038(10) . ?
Cu2 N9 2.107(10) 4_445 ?
N4 C17 1.302(15) . ?
N4 C13 1.372(16) . ?
N5 N6 1.299(14) . ?
N5 C18 1.397(15) . ?
N6 C20 1.371(16) . ?
N6 C21 1.454(16) . ?
N7 N8 1.350(10) . ?
N7 C29 1.360(13) . ?
N7 C28 1.430(13) . ?
N8 C31 1.327(12) . ?
N8 Cu2 1.974(8) 4_455 ?
N9 C36 1.320(14) . ?
N9 C32 1.336(12) . ?
N9 Cu2 2.107(10) 4_455 ?
C13 C14 1.41(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.33(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.31(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.45(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.409(18) . ?
C18 C19 1.389(17) . ?
C19 C20 1.310(18) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.546(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.371(16) . ?
C22 C23 1.387(16) . ?
C23 C24 1.381(16) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(15) . ?
C24 H24A 0.9500 . ?
C25 C26 1.378(16) . ?
C25 C28 1.497(15) . ?
C26 C27 1.373(16) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.340(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.384(13) . ?
C30 H30A 0.9500 . ?
C31 C32 1.459(13) . ?
C32 C33 1.400(14) . ?
C33 C34 1.368(16) . ?
C33 H33A 0.9500 . ?
C34 C35 1.359(17) . ?
C34 H34A 0.9500 . ?
C35 C36 1.400(17) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
Mo1 O6 1.678(6) . ?
Mo1 O2 1.719(6) . ?
Mo1 O10 1.884(6) . ?
Mo1 O9 1.994(6) 5_575 ?
Mo1 O8 2.295(6) 5_575 ?
Mo1 O11 2.337(5) 5_575 ?
Mo2 O13 1.719(6) . ?
Mo2 O4 1.732(6) . ?
Mo2 O9 1.941(6) . ?
Mo2 O8 1.946(6) 5_575 ?
Mo2 O11 2.161(6) . ?
Mo2 O11 2.239(6) 5_575 ?
Mo3 O7 1.675(6) . ?
Mo3 O12 1.679(7) . ?
Mo3 O5 1.894(7) . ?
Mo3 O8 2.014(6) . ?
Mo3 O9 2.319(6) . ?
Mo3 O11 2.356(5) 5_575 ?
Mo4 O3 1.684(8) . ?
Mo4 O1 1.685(8) . ?
Mo4 O5 1.929(6) . ?
Mo4 O10 1.929(6) . ?
Mo4 O4 2.338(6) . ?
Mo4 O11 2.434(6) 5_575 ?
O2 Cu1 2.063(7) 5_575 ?
O8 Mo2 1.946(6) 5_575 ?
O8 Mo1 2.295(6) 5_575 ?
O9 Mo1 1.994(6) 5_575 ?
O11 Mo2 2.239(6) 5_575 ?
O11 Mo1 2.337(5) 5_575 ?
O11 Mo3 2.356(5) 5_575 ?
O11 Mo4 2.434(6) 5_575 ?
C1 N1 1.354(15) . ?
C1 C2 1.373(17) . ?
C1 H1A 0.9500 . ?
C2 C3 1.357(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.355(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.412(15) . ?
C4 H4A 0.9500 . ?
C5 N1 1.322(13) . ?
C5 C6 1.427(15) . ?
C6 N2 1.354(13) . ?
C6 C7 1.389(16) . ?
C7 C8 1.352(18) . ?
C7 H7A 0.9500 . ?
C8 N3 1.356(15) . ?
C8 H8A 0.9500 . ?
C9 N3 1.448(15) . ?
C9 C10 1.498(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.378(17) . ?
C10 C12 1.397(15) 7_465 ?
C11 C12 1.352(16) . ?
C11 H11A 0.9500 . ?
C12 C10 1.397(15) 7_465 ?
C12 H12 0.9500 . ?
N2 N3 1.314(12) . ?
O1W O1W 1.15(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Cu1 N1 136.8(3) . . ?
O13 Cu1 O2 92.7(3) . 5_575 ?
N1 Cu1 O2 121.6(3) . 5_575 ?
O13 Cu1 N2 124.5(3) . . ?
N1 Cu1 N2 81.4(4) . . ?
O2 Cu1 N2 94.5(3) 5_575 . ?
N8 Cu2 N5 132.5(4) 4_445 . ?
N8 Cu2 N4 126.0(4) 4_445 . ?
N5 Cu2 N4 81.4(5) . . ?
N8 Cu2 N9 80.5(3) 4_445 4_445 ?
N5 Cu2 N9 123.2(4) . 4_445 ?
N4 Cu2 N9 118.6(4) . 4_445 ?
C17 N4 C13 117.3(13) . . ?
C17 N4 Cu2 114.2(10) . . ?
C13 N4 Cu2 128.4(10) . . ?
N6 N5 C18 108.0(11) . . ?
N6 N5 Cu2 142.0(10) . . ?
C18 N5 Cu2 109.0(9) . . ?
N5 N6 C20 109.3(13) . . ?
N5 N6 C21 120.0(12) . . ?
C20 N6 C21 130.3(13) . . ?
N8 N7 C29 110.3(9) . . ?
N8 N7 C28 118.3(10) . . ?
C29 N7 C28 131.2(10) . . ?
C31 N8 N7 104.5(8) . . ?
C31 N8 Cu2 115.9(7) . 4_455 ?
N7 N8 Cu2 138.9(7) . 4_455 ?
C36 N9 C32 119.4(11) . . ?
C36 N9 Cu2 129.5(9) . 4_455 ?
C32 N9 Cu2 110.8(7) . 4_455 ?
N4 C13 C14 122.1(16) . . ?
N4 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C15 C14 C13 115(2) . . ?
C15 C14 H14A 122.3 . . ?
C13 C14 H14A 122.3 . . ?
C16 C15 C14 127(2) . . ?
C16 C15 H15A 116.3 . . ?
C14 C15 H15A 116.3 . . ?
C15 C16 C17 114(2) . . ?
C15 C16 H16A 122.9 . . ?
C17 C16 H16A 122.9 . . ?
N4 C17 C18 115.1(13) . . ?
N4 C17 C16 123.5(16) . . ?
C18 C17 C16 121.4(16) . . ?
C19 C18 N5 105.8(14) . . ?
C19 C18 C17 135.2(15) . . ?
N5 C18 C17 118.9(11) . . ?
C20 C19 C18 108.0(15) . . ?
C20 C19 H19A 126.0 . . ?
C18 C19 H19A 126.0 . . ?
C19 C20 N6 108.8(14) . . ?
C19 C20 H20A 125.6 . . ?
N6 C20 H20A 125.6 . . ?
N6 C21 C22 113.5(10) . . ?
N6 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N6 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C27 C22 C23 115.5(12) . . ?
C27 C22 C21 121.9(12) . . ?
C23 C22 C21 122.6(12) . . ?
C24 C23 C22 122.6(12) . . ?
C24 C23 H23A 118.7 . . ?
C22 C23 H23A 118.7 . . ?
C25 C24 C23 120.3(12) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 117.6(12) . . ?
C24 C25 C28 120.3(12) . . ?
C26 C25 C28 122.0(12) . . ?
C27 C26 C25 121.0(13) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C22 C27 C26 122.6(13) . . ?
C22 C27 H27A 118.7 . . ?
C26 C27 H27A 118.7 . . ?
N7 C28 C25 116.7(10) . . ?
N7 C28 H28A 108.1 . . ?
C25 C28 H28A 108.1 . . ?
N7 C28 H28B 108.1 . . ?
C25 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C30 C29 N7 108.3(10) . . ?
C30 C29 H29A 125.8 . . ?
N7 C29 H29A 125.8 . . ?
C29 C30 C31 104.6(11) . . ?
C29 C30 H30A 127.7 . . ?
C31 C30 H30A 127.7 . . ?
N8 C31 C30 112.2(10) . . ?
N8 C31 C32 115.8(9) . . ?
C30 C31 C32 132.0(11) . . ?
N9 C32 C33 121.4(10) . . ?
N9 C32 C31 116.7(9) . . ?
C33 C32 C31 121.7(10) . . ?
C34 C33 C32 119.0(12) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C35 C34 C33 119.0(13) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C34 C35 C36 119.6(13) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
N9 C36 C35 121.5(12) . . ?
N9 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
O6 Mo1 O2 104.3(3) . . ?
O6 Mo1 O10 103.6(3) . . ?
O2 Mo1 O10 100.2(3) . . ?
O6 Mo1 O9 101.0(3) . 5_575 ?
O2 Mo1 O9 94.9(3) . 5_575 ?
O10 Mo1 O9 146.9(2) . 5_575 ?
O6 Mo1 O8 92.5(3) . 5_575 ?
O2 Mo1 O8 160.7(3) . 5_575 ?
O10 Mo1 O8 84.8(2) . 5_575 ?
O9 Mo1 O8 72.2(2) 5_575 5_575 ?
O6 Mo1 O11 163.5(3) . 5_575 ?
O2 Mo1 O11 91.8(3) . 5_575 ?
O10 Mo1 O11 76.9(2) . 5_575 ?
O9 Mo1 O11 73.3(2) 5_575 5_575 ?
O8 Mo1 O11 71.05(19) 5_575 5_575 ?
O13 Mo2 O4 105.2(3) . . ?
O13 Mo2 O9 97.5(3) . . ?
O4 Mo2 O9 98.0(3) . . ?
O13 Mo2 O8 100.2(3) . 5_575 ?
O4 Mo2 O8 97.4(3) . 5_575 ?
O9 Mo2 O8 152.5(2) . 5_575 ?
O13 Mo2 O11 94.1(3) . . ?
O4 Mo2 O11 160.7(2) . . ?
O9 Mo2 O11 78.5(2) . . ?
O8 Mo2 O11 79.4(2) 5_575 . ?
O13 Mo2 O11 170.2(3) . 5_575 ?
O4 Mo2 O11 84.5(2) . 5_575 ?
O9 Mo2 O11 79.2(2) . 5_575 ?
O8 Mo2 O11 79.7(2) 5_575 5_575 ?
O11 Mo2 O11 76.2(2) . 5_575 ?
O7 Mo3 O12 105.3(4) . . ?
O7 Mo3 O5 102.0(3) . . ?
O12 Mo3 O5 101.8(3) . . ?
O7 Mo3 O8 101.1(3) . . ?
O12 Mo3 O8 95.3(3) . . ?
O5 Mo3 O8 146.4(2) . . ?
O7 Mo3 O9 92.0(3) . . ?
O12 Mo3 O9 160.0(3) . . ?
O5 Mo3 O9 83.8(3) . . ?
O8 Mo3 O9 71.3(2) . . ?
O7 Mo3 O11 161.8(3) . 5_575 ?
O12 Mo3 O11 92.6(3) . 5_575 ?
O5 Mo3 O11 77.0(2) . 5_575 ?
O8 Mo3 O11 73.5(2) . 5_575 ?
O9 Mo3 O11 69.80(19) . 5_575 ?
O3 Mo4 O1 106.2(4) . . ?
O3 Mo4 O5 103.1(3) . . ?
O1 Mo4 O5 97.8(3) . . ?
O3 Mo4 O10 100.8(3) . . ?
O1 Mo4 O10 99.7(3) . . ?
O5 Mo4 O10 145.0(3) . . ?
O3 Mo4 O4 89.2(3) . . ?
O1 Mo4 O4 164.7(3) . . ?
O5 Mo4 O4 77.7(3) . . ?
O10 Mo4 O4 77.4(2) . . ?
O3 Mo4 O11 157.9(3) . 5_575 ?
O1 Mo4 O11 96.0(3) . 5_575 ?
O5 Mo4 O11 74.4(2) . 5_575 ?
O10 Mo4 O11 73.8(2) . 5_575 ?
O4 Mo4 O11 68.73(19) . 5_575 ?
Mo1 O2 Cu1 138.4(4) . 5_575 ?
Mo2 O4 Mo4 113.1(3) . . ?
Mo3 O5 Mo4 116.6(3) . . ?
Mo2 O8 Mo3 109.4(3) 5_575 . ?
Mo2 O8 Mo1 108.7(2) 5_575 5_575 ?
Mo3 O8 Mo1 103.6(2) . 5_575 ?
Mo2 O9 Mo1 110.4(3) . 5_575 ?
Mo2 O9 Mo3 109.5(3) . . ?
Mo1 O9 Mo3 103.4(3) 5_575 . ?
Mo1 O10 Mo4 117.6(3) . . ?
Mo2 O11 Mo2 103.8(2) . 5_575 ?
Mo2 O11 Mo1 91.75(19) . 5_575 ?
Mo2 O11 Mo1 97.9(2) 5_575 5_575 ?
Mo2 O11 Mo3 91.3(2) . 5_575 ?
Mo2 O11 Mo3 98.7(2) 5_575 5_575 ?
Mo1 O11 Mo3 161.9(3) 5_575 5_575 ?
Mo2 O11 Mo4 162.5(3) . 5_575 ?
Mo2 O11 Mo4 93.7(2) 5_575 5_575 ?
Mo1 O11 Mo4 86.22(19) 5_575 5_575 ?
Mo3 O11 Mo4 85.53(17) 5_575 5_575 ?
Mo2 O13 Cu1 139.4(3) . . ?
N1 C1 C2 120.7(14) . . ?
N1 C1 H1A 119.6 . . ?
C2 C1 H1A 119.6 . . ?
C3 C2 C1 118.9(14) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 121.8(15) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 116.7(13) . . ?
C3 C4 H4A 121.6 . . ?
C5 C4 H4A 121.6 . . ?
N1 C5 C4 121.9(11) . . ?
N1 C5 C6 116.1(11) . . ?
C4 C5 C6 122.0(11) . . ?
N2 C6 C7 109.9(12) . . ?
N2 C6 C5 118.9(10) . . ?
C7 C6 C5 131.2(13) . . ?
C8 C7 C6 104.1(12) . . ?
C8 C7 H7A 127.9 . . ?
C6 C7 H7A 127.9 . . ?
C7 C8 N3 109.5(12) . . ?
C7 C8 H8A 125.2 . . ?
N3 C8 H8A 125.2 . . ?
N3 C9 C10 113.0(10) . . ?
N3 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C12 115.2(13) . 7_465 ?
C11 C10 C9 122.3(13) . . ?
C12 C10 C9 122.4(14) 7_465 . ?
C12 C11 C10 123.2(13) . . ?
C12 C11 H11A 118.4 . . ?
C10 C11 H11A 118.4 . . ?
C11 C12 C10 121.6(12) . 7_465 ?
C11 C12 H12 119.2 . . ?
C10 C12 H12 119.2 7_465 . ?
C5 N1 C1 119.6(11) . . ?
C5 N1 Cu1 113.9(8) . . ?
C1 N1 Cu1 126.4(9) . . ?
N3 N2 C6 107.1(10) . . ?
N3 N2 Cu1 140.7(8) . . ?
C6 N2 Cu1 107.0(7) . . ?
N2 N3 C8 109.4(11) . . ?
N2 N3 C9 121.2(11) . . ?
C8 N3 C9 129.3(12) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.121
_database_code_depnum_ccdc_archive 'CCDC 947646'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H80 Cu4 Mo8 N24 O26'
_chemical_formula_weight         3007.52

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'
O O 0.0106 0.0060 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.7656(6)
_cell_length_b                   14.8306(6)
_cell_length_c                   16.0531(5)
_cell_angle_alpha                117.470(3)
_cell_angle_beta                 109.431(3)
_cell_angle_gamma                91.167(3)
_cell_volume                     2682.32(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4180
_cell_measurement_theta_min      3.0940
_cell_measurement_theta_max      29.1770

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_T_max  0.6982
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            16486
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9406
_reflns_number_gt                5540
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement, the command 'omit-3 50' was used to remove the weak
 reflections above 50 degree. 
 During the anisotropical refinement, a number of N and C atoms on the organic
 ligand possess ADP problems. Thus, the restrained command 'ISOR' was used to 
 restrain these atoms so as to avoid such problem.
 The command in the ins file is as follows:
 ISOR 0.005 C38 C40 C43 C44 C45  N11
 
 Furthermore, some C-C bonds in the organic ligands possess unreasonable 
 distances. These C-C bond lengths must be restrained so as to be 
 chemically  reasonable. Thus, the restrained command 'DFIX' was used to
 fix the unreasonable C-C bonds in the ligands. 
 The commands in the ins file are as follows: 
 DFIX 1.32 0.01 C46 C47
 DFIX 1.32 0.01 C46 C48
 DFIX 1.52 0.01 C45 C46
 
 Moreover, one pyridine ring plane of the ligand with C42 to N12 atoms is not
 in one plane. Thus, the restrained commands 'AFIX 69' and 'DELU' were used
 to fix such pyridne ring with a reasonable planar hexagon structure.
 The commands in the ins file are as follows:
 AFIX 69
 "C42 to N12" 
 AFIX 0
 DELU C42 > N12
 
 All above refinements lead to a restraints value of 49.
;

_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)+(0.0556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9406
_refine_ls_number_parameters     689
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.963
_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
Cu1 Cu 0.72161(10) 0.09150(10) 0.29461(9) 0.0657(4) Uani 1 1 d . . .
Cu2 Cu 0.30697(11) 0.26815(13) 0.47389(10) 0.0821(5) Uani 1 1 d . . .
Mo1 Mo 0.02131(5) -0.47189(6) 0.12754(5) 0.0384(2) Uani 1 1 d . . .
Mo2 Mo 0.24203(6) -0.39443(6) 0.05767(5) 0.0450(2) Uani 1 1 d . . .
Mo3 Mo 0.05548(6) -0.25769(6) 0.06128(5) 0.0477(2) Uani 1 1 d . . .
Mo4 Mo 0.21156(6) -0.65652(6) -0.01103(5) 0.0477(2) Uani 1 1 d . . .
O1 O 0.0841(4) -0.4024(4) 0.0837(4) 0.0397(13) Uani 1 1 d . . .
O2 O 0.0782(5) -0.4064(5) 0.2577(4) 0.0581(16) Uani 1 1 d . . .
O3 O 0.3112(4) -0.3054(5) 0.1819(4) 0.0603(17) Uani 1 1 d . . .
O4 O -0.1154(4) -0.4745(4) 0.0923(4) 0.0483(14) Uani 1 1 d . . .
O5 O 0.2736(5) -0.6852(5) -0.0928(4) 0.0658(19) Uani 1 1 d . . .
O6 O 0.1651(4) -0.3085(4) 0.0147(4) 0.0447(14) Uani 1 1 d . . .
O7 O 0.0209(5) -0.1805(5) 0.0095(5) 0.0683(18) Uani 1 1 d . . .
O8 O 0.2472(4) -0.5156(5) 0.0787(4) 0.0503(15) Uani 1 1 d . . .
O9 O 0.2639(5) -0.7136(5) 0.0595(5) 0.071(2) Uani 1 1 d . . .
O10 O 0.1280(4) -0.1726(5) 0.1868(4) 0.0572(16) Uani 1 1 d . . .
O11 O 0.0470(4) -0.5977(4) 0.0879(4) 0.0496(15) Uani 1 1 d . . .
O12 O 0.0721(5) -0.7196(5) -0.0864(4) 0.0561(16) Uani 1 1 d . . .
O13 O 0.3303(4) -0.4102(5) 0.0015(4) 0.0622(17) Uani 1 1 d . . .
C1 C 0.7494(7) 0.2001(8) 0.5208(6) 0.062(3) Uani 1 1 d . . .
H1A H 0.7930 0.2573 0.5304 0.075 Uiso 1 1 calc R . .
C2 C 0.7346(8) 0.2050(9) 0.6039(7) 0.070(3) Uani 1 1 d . . .
H2A H 0.7670 0.2648 0.6694 0.084 Uiso 1 1 calc R . .
C3 C 0.6726(8) 0.1221(9) 0.5896(7) 0.069(3) Uani 1 1 d . . .
H3A H 0.6610 0.1237 0.6453 0.083 Uiso 1 1 calc R . .
C4 C 0.6275(7) 0.0368(8) 0.4949(6) 0.060(3) Uani 1 1 d . . .
H4A H 0.5854 -0.0218 0.4846 0.072 Uiso 1 1 calc R . .
C5 C 0.6432(6) 0.0364(7) 0.4144(5) 0.041(2) Uani 1 1 d . . .
C6 C 0.6000(6) -0.0528(7) 0.3109(6) 0.041(2) Uani 1 1 d . . .
C7 C 0.5398(7) -0.1515(8) 0.2698(7) 0.060(3) Uani 1 1 d . . .
H7A H 0.5158 -0.1784 0.3046 0.072 Uiso 1 1 calc R . .
C8 C 0.5228(8) -0.2007(8) 0.1688(7) 0.063(3) Uani 1 1 d . . .
H8A H 0.4832 -0.2690 0.1191 0.076 Uiso 1 1 calc R . .
C9 C 0.5802(8) -0.1516(8) 0.0580(6) 0.066(3) Uani 1 1 d . . .
H9A H 0.5400 -0.2219 0.0023 0.079 Uiso 1 1 calc R . .
H9B H 0.6548 -0.1482 0.0658 0.079 Uiso 1 1 calc R . .
C10 C 0.5385(7) -0.0723(8) 0.0294(6) 0.056(3) Uani 1 1 d . . .
C11 C 0.5907(8) -0.0276(10) -0.0048(8) 0.080(4) Uani 1 1 d . . .
H11 H 0.6556 -0.0456 -0.0084 0.096 Uiso 1 1 calc R . .
C12 C 0.4465(9) -0.0430(10) 0.0345(8) 0.084(4) Uani 1 1 d . . .
H12 H 0.4075 -0.0715 0.0589 0.101 Uiso 1 1 calc R . .
C14 C 0.8945(7) -0.0259(8) 0.4432(7) 0.063(3) Uani 1 1 d . . .
H14 H 0.8208 -0.0436 0.4046 0.075 Uiso 1 1 calc R . .
C15 C 0.9618(7) -0.0372(7) 0.3951(6) 0.056(2) Uani 1 1 d . . .
C16 C 0.9188(8) -0.0785(8) 0.2817(7) 0.066(3) Uani 1 1 d . . .
H16A H 0.9587 -0.1306 0.2517 0.079 Uiso 1 1 calc R . .
H16B H 0.8445 -0.1147 0.2524 0.079 Uiso 1 1 calc R . .
C17 C 0.9846(8) 0.0174(10) 0.2071(8) 0.078(3) Uani 1 1 d . . .
H17A H 1.0396 -0.0175 0.1945 0.094 Uiso 1 1 calc R . .
C18 C 0.9553(8) 0.0911(9) 0.1840(7) 0.069(3) Uani 1 1 d . . .
H18A H 0.9837 0.1184 0.1519 0.083 Uiso 1 1 calc R . .
C19 C 0.8734(8) 0.1190(8) 0.2177(6) 0.055(2) Uani 1 1 d . . .
C20 C 0.8050(8) 0.1927(8) 0.2106(7) 0.060(3) Uani 1 1 d . . .
C21 C 0.8222(10) 0.2565(9) 0.1742(7) 0.081(3) Uani 1 1 d . . .
H21A H 0.8802 0.2569 0.1548 0.097 Uiso 1 1 calc R . .
C22 C 0.7503(12) 0.3214(10) 0.1670(9) 0.097(4) Uani 1 1 d . . .
H22A H 0.7565 0.3643 0.1389 0.116 Uiso 1 1 calc R . .
C23 C 0.6713(12) 0.3218(9) 0.2011(9) 0.093(4) Uani 1 1 d . . .
H23A H 0.6238 0.3669 0.1985 0.112 Uiso 1 1 calc R . .
C24 C 0.6599(9) 0.2575(9) 0.2391(8) 0.077(3) Uani 1 1 d . . .
H24A H 0.6039 0.2581 0.2613 0.093 Uiso 1 1 calc R . .
C25 C 0.3244(12) 0.0605(12) 0.3091(12) 0.104(5) Uani 1 1 d . . .
H25A H 0.3633 0.0468 0.3617 0.124 Uiso 1 1 calc R . .
C26 C 0.2999(13) -0.0146(11) 0.2135(13) 0.109(5) Uani 1 1 d . . .
H26A H 0.3208 -0.0790 0.1997 0.131 Uiso 1 1 calc R . .
C27 C 0.2449(10) 0.0019(11) 0.1363(10) 0.093(4) Uani 1 1 d . . .
H27A H 0.2251 -0.0516 0.0677 0.111 Uiso 1 1 calc R . .
C28 C 0.2177(9) 0.0970(11) 0.1580(9) 0.080(3) Uani 1 1 d . . .
H28A H 0.1795 0.1106 0.1051 0.096 Uiso 1 1 calc R . .
C29 C 0.2482(8) 0.1729(9) 0.2608(8) 0.065(3) Uani 1 1 d . . .
C30 C 0.2183(7) 0.2740(9) 0.2899(7) 0.063(3) Uani 1 1 d . . .
C31 C 0.1771(8) 0.3239(10) 0.2344(8) 0.078(3) Uani 1 1 d . . .
H31A H 0.1570 0.2969 0.1633 0.093 Uiso 1 1 calc R . .
C32 C 0.1720(9) 0.4198(11) 0.3041(9) 0.086(4) Uani 1 1 d . . .
H32A H 0.1471 0.4727 0.2905 0.103 Uiso 1 1 calc R . .
C33 C 0.2073(8) 0.5085(9) 0.4911(7) 0.074(3) Uani 1 1 d . . .
H33A H 0.2309 0.5766 0.4991 0.088 Uiso 1 1 calc R . .
H33B H 0.2578 0.5035 0.5486 0.088 Uiso 1 1 calc R . .
C34 C 0.0990(8) 0.5035(8) 0.4955(7) 0.063(3) Uani 1 1 d . . .
C35 C 0.0821(10) 0.4826(11) 0.5604(10) 0.106(5) Uani 1 1 d . . .
H35 H 0.1378 0.4689 0.6043 0.128 Uiso 1 1 calc R . .
C36 C 0.0176(11) 0.5202(12) 0.4333(10) 0.108(5) Uani 1 1 d . . .
H36 H 0.0275 0.5341 0.3842 0.129 Uiso 1 1 calc R . .
C37 C 0.0979(9) 0.2243(10) 0.4905(10) 0.085(3) Uani 1 1 d . . .
H37A H 0.0706 0.1885 0.4183 0.102 Uiso 1 1 calc R . .
C38 C 0.0294(13) 0.2305(12) 0.5338(12) 0.123(5) Uani 1 1 d U . .
H38A H -0.0436 0.2015 0.4947 0.147 Uiso 1 1 calc R . .
C39 C 0.0688(13) 0.2800(11) 0.6355(12) 0.108(5) Uani 1 1 d . . .
H39A H 0.0216 0.2844 0.6684 0.130 Uiso 1 1 calc R . .
C40 C 0.1716(11) 0.3240(10) 0.6943(9) 0.087(3) Uani 1 1 d U . .
H40A H 0.1978 0.3588 0.7665 0.104 Uiso 1 1 calc R . .
C41 C 0.2382(9) 0.3142(9) 0.6393(7) 0.072(3) Uani 1 1 d . . .
C42 C 0.3386(6) 0.3593(7) 0.6839(7) 0.090(3) Uani 1 1 d GU . .
C43 C 0.4016(8) 0.4226(8) 0.7845(7) 0.124(4) Uani 1 1 d GU . .
H43A H 0.3814 0.4413 0.8405 0.149 Uiso 1 1 calc R . .
C44 C 0.4989(7) 0.4543(7) 0.7901(7) 0.114(4) Uani 1 1 d GU . .
H44A H 0.5580 0.4988 0.8507 0.137 Uiso 1 1 calc R . .
N11 N 0.4960(6) 0.4106(7) 0.6930(7) 0.119(3) Uani 1 1 d GU . .
N12 N 0.3969(6) 0.3519(6) 0.6273(5) 0.095(3) Uani 1 1 d GU . .
C45 C 0.5624(14) 0.4107(14) 0.6453(13) 0.153(6) Uani 1 1 d DU . .
H45A H 0.5580 0.3380 0.5951 0.184 Uiso 1 1 calc R . .
H45B H 0.6355 0.4383 0.6967 0.184 Uiso 1 1 calc R . .
C46 C 0.5401(18) 0.4742(16) 0.5905(13) 0.201(9) Uiso 1 1 d D . .
C47 C 0.5180(10) 0.4180(12) 0.4922(11) 0.109(4) Uiso 1 1 d D . .
H47 H 0.5297 0.3496 0.4738 0.131 Uiso 1 1 calc R . .
C48 C 0.522(2) 0.5658(17) 0.600(2) 0.242(11) Uiso 1 1 d D . .
H48 H 0.5339 0.6222 0.6659 0.290 Uiso 1 1 calc R . .
N1 N 0.7040(5) 0.1170(6) 0.4270(5) 0.0467(17) Uani 1 1 d . . .
N2 N 0.6194(5) -0.0437(5) 0.2386(5) 0.0449(17) Uani 1 1 d . . .
N3 N 0.5724(6) -0.1349(6) 0.1524(5) 0.0498(19) Uani 1 1 d . . .
N4 N 0.9235(6) 0.0008(6) 0.2512(5) 0.056(2) Uani 1 1 d . . .
N5 N 0.8540(6) 0.0630(6) 0.2583(5) 0.0518(19) Uani 1 1 d . . .
N6 N 0.7268(7) 0.1941(6) 0.2453(5) 0.061(2) Uani 1 1 d . . .
N7 N 0.2982(7) 0.1555(8) 0.3377(6) 0.073(3) Uani 1 1 d . . .
N8 N 0.2387(6) 0.3382(7) 0.3898(6) 0.058(2) Uani 1 1 d . . .
N9 N 0.2087(6) 0.4253(7) 0.3952(6) 0.064(2) Uani 1 1 d . . .
N10 N 0.1999(7) 0.2628(7) 0.5379(5) 0.067(2) Uani 1 1 d . . .
C13 C 1.0692(7) -0.0113(8) 0.4515(7) 0.062(3) Uani 1 1 d . . .
H13 H 1.1177 -0.0185 0.4195 0.074 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N6 2.023(7) . ?
Cu1 N2 2.047(7) . ?
Cu1 N1 2.079(6) . ?
Cu1 N5 2.086(7) . ?
Cu2 N7 2.008(9) . ?
Cu2 N12 2.056(7) . ?
Cu2 N8 2.068(7) . ?
Cu2 N10 2.076(9) . ?
Mo1 O2 1.711(5) . ?
Mo1 O11 1.758(5) . ?
Mo1 O4 1.770(5) . ?
Mo1 O1 1.829(5) . ?
Mo2 O3 1.698(5) . ?
Mo2 O13 1.700(6) . ?
Mo2 O6 1.898(5) . ?
Mo2 O8 1.974(6) . ?
Mo2 O4 2.316(5) 2_545 ?
Mo2 O1 2.356(5) . ?
Mo3 O7 1.693(5) . ?
Mo3 O10 1.707(5) . ?
Mo3 O6 1.918(5) . ?
Mo3 O12 1.983(6) 2_545 ?
Mo3 O11 2.284(5) 2_545 ?
Mo3 O1 2.353(5) . ?
Mo4 O5 1.697(5) . ?
Mo4 O9 1.698(5) . ?
Mo4 O12 1.833(6) . ?
Mo4 O8 1.842(6) . ?
O4 Mo2 2.316(5) 2_545 ?
O11 Mo3 2.284(5) 2_545 ?
O12 Mo3 1.983(6) 2_545 ?
C1 N1 1.344(11) . ?
C1 C2 1.384(12) . ?
C1 H1A 0.9500 . ?
C2 C3 1.364(14) . ?
C2 H2A 0.9500 . ?
C3 C4 1.364(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(10) . ?
C4 H4A 0.9500 . ?
C5 N1 1.340(10) . ?
C5 C6 1.465(11) . ?
C6 N2 1.336(9) . ?
C6 C7 1.400(12) . ?
C7 C8 1.366(12) . ?
C7 H7A 0.9500 . ?
C8 N3 1.348(11) . ?
C8 H8A 0.9500 . ?
C9 N3 1.461(10) . ?
C9 C10 1.508(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.355(13) . ?
C10 C12 1.363(12) . ?
C11 C12 1.381(14) 2_655 ?
C11 H11 0.9500 . ?
C12 C11 1.381(14) 2_655 ?
C12 H12 0.9500 . ?
C14 C15 1.357(12) . ?
C14 C13 1.407(11) 2_756 ?
C14 H14 0.9500 . ?
C15 C13 1.385(12) . ?
C15 C16 1.510(11) . ?
C16 N4 1.474(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.337(13) . ?
C17 N4 1.349(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(13) . ?
C18 H18A 0.9500 . ?
C19 N5 1.337(10) . ?
C19 C20 1.477(13) . ?
C20 N6 1.363(11) . ?
C20 C21 1.373(13) . ?
C21 C22 1.409(15) . ?
C21 H21A 0.9500 . ?
C22 C23 1.368(16) . ?
C22 H22A 0.9500 . ?
C23 C24 1.379(14) . ?
C23 H23A 0.9500 . ?
C24 N6 1.342(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.331(17) . ?
C25 N7 1.363(14) . ?
C25 H25A 0.9500 . ?
C26 C27 1.354(16) . ?
C26 H26A 0.9500 . ?
C27 C28 1.380(15) . ?
C27 H27A 0.9500 . ?
C28 C29 1.405(14) . ?
C28 H28A 0.9500 . ?
C29 N7 1.342(11) . ?
C29 C30 1.463(14) . ?
C30 N8 1.355(12) . ?
C30 C31 1.397(12) . ?
C31 C32 1.367(15) . ?
C31 H31A 0.9500 . ?
C32 N9 1.340(11) . ?
C32 H32A 0.9500 . ?
C33 N9 1.469(12) . ?
C33 C34 1.518(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.302(14) . ?
C34 C36 1.345(14) . ?
C35 C36 1.411(16) 2_566 ?
C35 H35 0.9500 . ?
C36 C35 1.411(16) 2_566 ?
C36 H36 0.9500 . ?
C37 N10 1.317(12) . ?
C37 C38 1.327(16) . ?
C37 H37A 0.9500 . ?
C38 C39 1.337(17) . ?
C38 H38A 0.9500 . ?
C39 C40 1.351(17) . ?
C39 H39A 0.9500 . ?
C40 C41 1.438(15) . ?
C40 H40A 0.9500 . ?
C41 C42 1.316(13) . ?
C41 N10 1.333(11) . ?
C42 C43 1.370(6) . ?
C42 N12 1.371(6) . ?
C43 C44 1.371(6) . ?
C43 H43A 0.9500 . ?
C44 N11 1.370(6) . ?
C44 H44A 0.9500 . ?
N11 N12 1.370(6) . ?
N11 C45 1.374(17) . ?
C45 C46 1.533(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.317(9) . ?
C46 C48 1.331(10) . ?
C47 C48 1.54(2) 2_666 ?
C47 H47 0.9500 . ?
C48 C47 1.54(2) 2_666 ?
C48 H48 0.9500 . ?
N2 N3 1.343(9) . ?
N4 N5 1.338(9) . ?
N8 N9 1.337(10) . ?
C13 C14 1.407(11) 2_756 ?
C13 H13 0.9500 . ?

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
N6 Cu1 N2 133.4(3) . . ?
N6 Cu1 N1 127.9(3) . . ?
N2 Cu1 N1 80.3(3) . . ?
N6 Cu1 N5 81.2(3) . . ?
N2 Cu1 N5 111.6(3) . . ?
N1 Cu1 N5 128.1(3) . . ?
N7 Cu2 N12 145.8(3) . . ?
N7 Cu2 N8 82.1(3) . . ?
N12 Cu2 N8 122.5(3) . . ?
N7 Cu2 N10 123.6(3) . . ?
N12 Cu2 N10 77.4(3) . . ?
N8 Cu2 N10 102.6(3) . . ?
O2 Mo1 O11 106.2(3) . . ?
O2 Mo1 O4 107.5(3) . . ?
O11 Mo1 O4 111.4(3) . . ?
O2 Mo1 O1 107.1(3) . . ?
O11 Mo1 O1 111.6(2) . . ?
O4 Mo1 O1 112.7(2) . . ?
O3 Mo2 O13 104.7(3) . . ?
O3 Mo2 O6 99.5(3) . . ?
O13 Mo2 O6 100.4(2) . . ?
O3 Mo2 O8 95.2(3) . . ?
O13 Mo2 O8 99.9(3) . . ?
O6 Mo2 O8 150.9(2) . . ?
O3 Mo2 O4 163.4(2) . 2_545 ?
O13 Mo2 O4 91.0(2) . 2_545 ?
O6 Mo2 O4 82.4(2) . 2_545 ?
O8 Mo2 O4 76.7(2) . 2_545 ?
O3 Mo2 O1 92.4(2) . . ?
O13 Mo2 O1 162.6(2) . . ?
O6 Mo2 O1 73.30(19) . . ?
O8 Mo2 O1 81.17(19) . . ?
O4 Mo2 O1 72.21(18) 2_545 . ?
O7 Mo3 O10 104.1(3) . . ?
O7 Mo3 O6 100.6(3) . . ?
O10 Mo3 O6 100.6(3) . . ?
O7 Mo3 O12 100.4(3) . 2_545 ?
O10 Mo3 O12 93.3(3) . 2_545 ?
O6 Mo3 O12 151.1(2) . 2_545 ?
O7 Mo3 O11 91.6(2) . 2_545 ?
O10 Mo3 O11 163.2(2) . 2_545 ?
O6 Mo3 O11 82.1(2) . 2_545 ?
O12 Mo3 O11 77.7(2) 2_545 2_545 ?
O7 Mo3 O1 163.5(2) . . ?
O10 Mo3 O1 92.2(2) . . ?
O6 Mo3 O1 73.03(19) . . ?
O12 Mo3 O1 81.2(2) 2_545 . ?
O11 Mo3 O1 72.59(17) 2_545 . ?
O5 Mo4 O9 105.8(3) . . ?
O5 Mo4 O12 107.8(3) . . ?
O9 Mo4 O12 107.7(3) . . ?
O5 Mo4 O8 109.4(3) . . ?
O9 Mo4 O8 106.1(3) . . ?
O12 Mo4 O8 119.2(2) . . ?
Mo1 O1 Mo3 133.7(2) . . ?
Mo1 O1 Mo2 136.2(2) . . ?
Mo3 O1 Mo2 89.08(17) . . ?
Mo1 O4 Mo2 123.4(3) . 2_545 ?
Mo2 O6 Mo3 119.9(2) . . ?
Mo4 O8 Mo2 132.2(3) . . ?
Mo1 O11 Mo3 124.6(2) . 2_545 ?
Mo4 O12 Mo3 137.7(3) . 2_545 ?
N1 C1 C2 122.2(10) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 118.6(9) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 119.7(9) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 119.6(9) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 121.5(8) . . ?
N1 C5 C6 115.2(7) . . ?
C4 C5 C6 123.2(8) . . ?
N2 C6 C7 110.2(7) . . ?
N2 C6 C5 117.8(7) . . ?
C7 C6 C5 131.9(7) . . ?
C8 C7 C6 105.0(8) . . ?
C8 C7 H7A 127.5 . . ?
C6 C7 H7A 127.5 . . ?
N3 C8 C7 107.7(9) . . ?
N3 C8 H8A 126.1 . . ?
C7 C8 H8A 126.1 . . ?
N3 C9 C10 112.3(7) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C12 116.5(9) . . ?
C11 C10 C9 121.0(8) . . ?
C12 C10 C9 122.5(10) . . ?
C10 C11 C12 122.7(9) . 2_655 ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 2_655 . ?
C10 C12 C11 120.9(10) . 2_655 ?
C10 C12 H12 119.6 . . ?
C11 C12 H12 119.6 2_655 . ?
C15 C14 C13 121.9(8) . 2_756 ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 2_756 . ?
C14 C15 C13 119.0(8) . . ?
C14 C15 C16 119.8(8) . . ?
C13 C15 C16 121.2(9) . . ?
N4 C16 C15 114.9(8) . . ?
N4 C16 H16A 108.5 . . ?
C15 C16 H16A 108.5 . . ?
N4 C16 H16B 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 N4 108.9(9) . . ?
C18 C17 H17A 125.6 . . ?
N4 C17 H17A 125.6 . . ?
C17 C18 C19 104.4(9) . . ?
C17 C18 H18A 127.8 . . ?
C19 C18 H18A 127.8 . . ?
N5 C19 C18 111.0(9) . . ?
N5 C19 C20 117.7(9) . . ?
C18 C19 C20 131.2(9) . . ?
N6 C20 C21 123.4(10) . . ?
N6 C20 C19 115.0(8) . . ?
C21 C20 C19 121.6(10) . . ?
C20 C21 C22 117.2(11) . . ?
C20 C21 H21A 121.4 . . ?
C22 C21 H21A 121.4 . . ?
C23 C22 C21 119.0(10) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 120.8(12) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
N6 C24 C23 121.0(11) . . ?
N6 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C26 C25 N7 125.4(12) . . ?
C26 C25 H25A 117.3 . . ?
N7 C25 H25A 117.3 . . ?
C25 C26 C27 119.2(13) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C26 C27 C28 119.6(12) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C29 117.8(11) . . ?
C27 C28 H28A 121.1 . . ?
C29 C28 H28A 121.1 . . ?
N7 C29 C28 123.0(11) . . ?
N7 C29 C30 115.8(9) . . ?
C28 C29 C30 121.0(10) . . ?
N8 C30 C31 110.0(10) . . ?
N8 C30 C29 117.7(8) . . ?
C31 C30 C29 132.2(10) . . ?
C32 C31 C30 105.3(9) . . ?
C32 C31 H31A 127.3 . . ?
C30 C31 H31A 127.3 . . ?
N9 C32 C31 107.4(9) . . ?
N9 C32 H32A 126.3 . . ?
C31 C32 H32A 126.3 . . ?
N9 C33 C34 112.6(9) . . ?
N9 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
N9 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C36 117.7(11) . . ?
C35 C34 C33 120.5(10) . . ?
C36 C34 C33 121.8(9) . . ?
C34 C35 C36 121.0(11) . 2_566 ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 2_566 . ?
C34 C36 C35 121.2(11) . 2_566 ?
C34 C36 H36 119.4 . . ?
C35 C36 H36 119.4 2_566 . ?
N10 C37 C38 126.4(13) . . ?
N10 C37 H37A 116.8 . . ?
C38 C37 H37A 116.8 . . ?
C37 C38 C39 116.3(15) . . ?
C37 C38 H38A 121.9 . . ?
C39 C38 H38A 121.9 . . ?
C38 C39 C40 124.0(13) . . ?
C38 C39 H39A 118.0 . . ?
C40 C39 H39A 118.0 . . ?
C39 C40 C41 114.9(11) . . ?
C39 C40 H40A 122.5 . . ?
C41 C40 H40A 122.5 . . ?
C42 C41 N10 115.3(10) . . ?
C42 C41 C40 123.2(10) . . ?
N10 C41 C40 121.4(11) . . ?
C41 C42 C43 131.2(8) . . ?
C41 C42 N12 120.7(8) . . ?
C43 C42 N12 108.0 . . ?
C42 C43 C44 108.0 . . ?
C42 C43 H43A 126.0 . . ?
C44 C43 H43A 126.0 . . ?
N11 C44 C43 108.0 . . ?
N11 C44 H44A 126.0 . . ?
C43 C44 H44A 126.0 . . ?
N12 N11 C44 108.0 . . ?
N12 N11 C45 113.8(10) . . ?
C44 N11 C45 138.2(11) . . ?
N11 N12 C42 108.0 . . ?
N11 N12 Cu2 140.2(5) . . ?
C42 N12 Cu2 111.6(5) . . ?
N11 C45 C46 115.3(14) . . ?
N11 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
N11 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C47 C46 C48 102.1(18) . . ?
C47 C46 C45 113.1(17) . . ?
C48 C46 C45 144(2) . . ?
C46 C47 C48 136.5(14) . 2_666 ?
C46 C47 H47 111.8 . . ?
C48 C47 H47 111.8 2_666 . ?
C46 C48 C47 121(2) . 2_666 ?
C46 C48 H48 119.3 . . ?
C47 C48 H48 119.3 2_666 . ?
C5 N1 C1 118.5(7) . . ?
C5 N1 Cu1 113.3(5) . . ?
C1 N1 Cu1 128.1(6) . . ?
C6 N2 N3 106.0(7) . . ?
C6 N2 Cu1 113.0(5) . . ?
N3 N2 Cu1 140.4(5) . . ?
N2 N3 C8 111.0(7) . . ?
N2 N3 C9 120.1(8) . . ?
C8 N3 C9 129.0(8) . . ?
N5 N4 C17 110.6(8) . . ?
N5 N4 C16 119.8(8) . . ?
C17 N4 C16 129.4(9) . . ?
C19 N5 N4 105.1(7) . . ?
C19 N5 Cu1 111.7(6) . . ?
N4 N5 Cu1 142.8(6) . . ?
C24 N6 C20 118.4(8) . . ?
C24 N6 Cu1 127.2(7) . . ?
C20 N6 Cu1 114.2(6) . . ?
C29 N7 C25 114.9(10) . . ?
C29 N7 Cu2 113.7(7) . . ?
C25 N7 Cu2 130.9(8) . . ?
N9 N8 C30 105.2(7) . . ?
N9 N8 Cu2 144.4(6) . . ?
C30 N8 Cu2 110.4(6) . . ?
N8 N9 C32 112.1(9) . . ?
N8 N9 C33 120.4(7) . . ?
C32 N9 C33 127.1(9) . . ?
C37 N10 C41 117.0(10) . . ?
C37 N10 Cu2 127.5(7) . . ?
C41 N10 Cu2 115.1(8) . . ?
C15 C13 C14 119.1(8) . 2_756 ?
C15 C13 H13 120.4 . . ?
C14 C13 H13 120.4 2_756 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 947647'
