# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Ganglin Xue'
_publ_contact_author_email       XGLIN707@163.COM

_publ_section_title              
;
Two Sandwich Arsenomolybdates Based on New Building
Block As(III)Mo7O279-: [Cr2(AsMo7O27)2]12- and [Cu2(AsMo7O27)2]14-
;
loop_
_publ_author_name
'Ganglin Xue.'
'Fu Feng.'
'Huai-Ming Hu.'
'Lili Li.'
'Qiang Shen.'
;
Ji-Wu Wang
;
'Haisheng Xu.'

# Attachment 'compound 1.cif'

data_xb0937
_database_code_depnum_ccdc_archive 'CCDC 690400'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Cr2 H70 Mo14 N12 O65'
_chemical_formula_weight         2875.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   11.264(3)
_cell_length_b                   19.289(6)
_cell_length_c                   16.184(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.222(6)
_cell_angle_gamma                90.00
_cell_volume                     3513.4(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    3.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17926
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6252
_reflns_number_gt                4370
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0953P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.00023(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6252
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_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
As1 As 1.09744(9) 0.11009(5) 0.38765(7) 0.0216(3) Uani 1 1 d . . .
Cr1 Cr 1.06618(14) -0.05523(8) 0.45255(10) 0.0215(4) Uani 1 1 d . . .
Mo1 Mo 0.76152(8) 0.11701(5) 0.38254(6) 0.0246(3) Uani 1 1 d . . .
Mo2 Mo 0.92439(8) -0.02249(5) 0.26257(6) 0.0252(3) Uani 1 1 d . . .
Mo3 Mo 0.80825(9) 0.11975(5) 0.18448(6) 0.0299(3) Uani 1 1 d . . .
Mo4 Mo 0.95201(9) 0.24795(5) 0.28866(6) 0.0282(3) Uani 1 1 d . . .
Mo5 Mo 1.10527(9) 0.11176(5) 0.17071(6) 0.0286(3) Uani 1 1 d . . .
Mo6 Mo 0.92970(9) 0.23448(5) 0.49118(6) 0.0272(3) Uani 1 1 d . . .
Mo7 Mo 1.22657(8) -0.02174(5) 0.26887(6) 0.0285(3) Uani 1 1 d . . .
O1 O 1.0541(6) 0.0477(4) 0.4603(4) 0.0241(16) Uani 1 1 d . . .
O2 O 0.9624(6) 0.1607(4) 0.3840(4) 0.0220(16) Uani 1 1 d . . .
O3 O 1.0797(5) 0.0575(3) 0.2946(4) 0.0202(15) Uani 1 1 d . . .
O4 O 0.7772(6) 0.1830(4) 0.2742(4) 0.0288(17) Uani 1 1 d . . .
O5 O 0.9811(6) 0.1694(4) 0.2168(4) 0.0290(17) Uani 1 1 d . . .
O6 O 0.8323(6) 0.0580(4) 0.2982(4) 0.0268(17) Uani 1 1 d . . .
O7 O 0.6145(6) 0.0970(4) 0.3620(5) 0.039(2) Uani 1 1 d . . .
O8 O 0.9404(6) -0.0539(3) 0.3663(4) 0.0237(16) Uani 1 1 d . . .
O9 O 1.1861(6) -0.0548(4) 0.3675(5) 0.0290(18) Uani 1 1 d . . .
O10 O 0.8128(7) -0.0719(4) 0.2203(5) 0.0354(19) Uani 1 1 d . . .
O11 O 1.0545(7) -0.0624(4) 0.2239(5) 0.0344(19) Uani 1 1 d . . .
O12 O 1.3042(8) -0.0889(4) 0.2288(5) 0.046(2) Uani 1 1 d . . .
O13 O 1.3402(6) 0.0356(4) 0.2959(5) 0.039(2) Uani 1 1 d . . .
O14 O 0.8079(6) 0.0574(4) 0.4624(5) 0.0277(17) Uani 1 1 d . . .
O15 O 0.9360(6) 0.1560(4) 0.5517(4) 0.0291(18) Uani 1 1 d . . .
O16 O 0.7575(6) 0.1936(4) 0.4427(5) 0.0295(18) Uani 1 1 d . . .
O17 O 0.8554(7) 0.2913(4) 0.5527(5) 0.038(2) Uani 1 1 d . . .
O18 O 1.0746(7) 0.2604(4) 0.4973(5) 0.0358(19) Uani 1 1 d . . .
O19 O 0.8940(6) 0.2862(4) 0.3859(5) 0.0303(18) Uani 1 1 d . . .
O20 O 0.6756(7) 0.0750(5) 0.1706(5) 0.043(2) Uani 1 1 d . . .
O21 O 0.9278(6) 0.0510(4) 0.1623(5) 0.0300(18) Uani 1 1 d . . .
O22 O 1.1869(7) 0.0288(4) 0.1616(5) 0.037(2) Uani 1 1 d . . .
O23 O 0.8953(8) 0.3080(4) 0.2162(5) 0.045(2) Uani 1 1 d . . .
O24 O 1.1005(7) 0.2673(4) 0.3022(5) 0.037(2) Uani 1 1 d . . .
O25 O 0.8112(7) 0.1750(4) 0.0999(5) 0.041(2) Uani 1 1 d . . .
O26 O 1.2186(7) 0.1632(4) 0.2077(5) 0.038(2) Uani 1 1 d . . .
O27 O 1.0850(7) 0.1312(5) 0.0675(5) 0.044(2) Uani 1 1 d . . .
O101 O 0.5720(8) 0.9628(5) 0.2769(6) 0.064(3) Uiso 1 1 d . . .
O102 O 0.1555(8) 0.1740(5) 0.9103(6) 0.059(3) Uiso 1 1 d . . .
O103 O 0.6765(10) 0.3077(6) 0.1386(7) 0.080(3) Uiso 1 1 d . . .
O104 O 0.6979(10) 0.1962(7) 0.6366(7) 0.089(4) Uiso 1 1 d . . .
O105 O 0.3036(12) 0.0776(7) 0.5717(9) 0.104(4) Uiso 1 1 d . . .
O106 O 0.0177(13) 0.7264(8) 0.9639(9) 0.120(5) Uiso 1 1 d . . .
O107 O 0.9114(14) 0.0682(8) 0.9562(10) 0.138(6) Uiso 1 1 d . . .
O108 O 0.4255(17) 0.0871(10) 0.1224(13) 0.160(7) Uiso 1 1 d . . .
O109 O 0.1985(19) 0.3660(11) 0.4320(14) 0.071(6) Uiso 0.50 1 d P . .
O110 O 0.768(2) 0.9687(13) 0.0340(16) 0.217(10) Uiso 1 1 d . . .
O111 O 0.528(2) 0.9273(12) 0.0996(16) 0.219(10) Uiso 1 1 d . . .
O112 O 0.500(3) 0.2906(17) 0.263(2) 0.129(10) Uiso 0.50 1 d P . .
O113 O 0.564(2) 0.0632(12) 0.5613(15) 0.085(7) Uiso 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As1 0.0235(5) 0.0199(6) 0.0216(6) -0.0001(4) 0.0052(4) -0.0014(4)
Cr1 0.0254(9) 0.0178(9) 0.0216(9) -0.0001(7) 0.0065(7) 0.0012(7)
Mo1 0.0244(5) 0.0238(5) 0.0258(5) 0.0005(4) 0.0032(4) 0.0008(4)
Mo2 0.0296(5) 0.0225(5) 0.0237(5) -0.0019(4) 0.0019(4) -0.0014(4)
Mo3 0.0322(6) 0.0310(6) 0.0259(6) 0.0015(4) -0.0044(4) 0.0006(4)
Mo4 0.0378(6) 0.0217(5) 0.0253(6) 0.0038(4) 0.0050(4) 0.0001(4)
Mo5 0.0340(6) 0.0285(6) 0.0241(6) 0.0037(4) 0.0089(4) 0.0010(4)
Mo6 0.0352(6) 0.0206(5) 0.0262(6) -0.0010(4) 0.0059(4) -0.0002(4)
Mo7 0.0304(5) 0.0277(6) 0.0282(6) 0.0028(4) 0.0127(4) 0.0060(4)
O1 0.029(4) 0.022(4) 0.022(4) 0.003(3) 0.005(3) -0.001(3)
O2 0.025(4) 0.025(4) 0.016(4) 0.001(3) 0.001(3) 0.000(3)
O3 0.020(3) 0.022(4) 0.019(4) 0.004(3) 0.008(3) -0.002(3)
O4 0.031(4) 0.027(4) 0.028(4) -0.003(3) -0.002(3) 0.001(3)
O5 0.037(4) 0.025(4) 0.025(4) -0.005(3) 0.005(3) 0.002(3)
O6 0.036(4) 0.025(4) 0.019(4) 0.004(3) 0.002(3) 0.001(3)
O7 0.024(4) 0.048(5) 0.045(5) -0.002(4) 0.001(4) -0.002(4)
O8 0.026(4) 0.021(4) 0.024(4) -0.002(3) 0.003(3) -0.002(3)
O9 0.024(4) 0.036(5) 0.027(4) 0.004(4) 0.015(3) 0.001(3)
O10 0.036(4) 0.041(5) 0.030(5) -0.007(4) -0.004(4) -0.011(4)
O11 0.047(5) 0.023(4) 0.034(5) -0.002(4) 0.014(4) -0.001(4)
O12 0.068(6) 0.030(5) 0.042(6) 0.006(4) 0.032(5) 0.016(4)
O13 0.028(4) 0.049(5) 0.042(5) 0.011(4) 0.013(4) -0.014(4)
O14 0.030(4) 0.023(4) 0.030(4) -0.007(3) 0.000(3) -0.002(3)
O15 0.039(4) 0.024(4) 0.025(4) -0.001(3) -0.002(3) -0.005(3)
O16 0.032(4) 0.022(4) 0.034(4) -0.002(3) 0.005(3) 0.004(3)
O17 0.053(5) 0.025(4) 0.036(5) -0.012(4) 0.011(4) 0.004(4)
O18 0.034(4) 0.039(5) 0.034(5) 0.006(4) 0.000(4) -0.010(4)
O19 0.033(4) 0.024(4) 0.034(5) 0.005(3) 0.006(3) 0.001(3)
O20 0.039(5) 0.052(6) 0.037(5) -0.005(4) -0.011(4) -0.002(4)
O21 0.036(4) 0.027(4) 0.028(4) 0.000(3) 0.002(3) -0.001(3)
O22 0.055(5) 0.032(5) 0.024(4) 0.001(4) 0.017(4) 0.003(4)
O23 0.068(6) 0.031(5) 0.035(5) 0.003(4) 0.001(4) 0.011(4)
O24 0.034(4) 0.031(5) 0.048(5) 0.002(4) 0.018(4) -0.012(4)
O25 0.048(5) 0.042(5) 0.032(5) 0.007(4) -0.008(4) 0.004(4)
O26 0.043(5) 0.031(5) 0.041(5) -0.004(4) 0.009(4) 0.002(4)
O27 0.051(5) 0.056(6) 0.026(5) 0.004(4) 0.010(4) 0.007(4)

_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
As1 O1 1.765(7) . ?
As1 O2 1.806(7) . ?
As1 O3 1.820(7) . ?
Cr1 O14 1.938(7) 3_756 ?
Cr1 O15 1.945(7) 3_756 ?
Cr1 O8 1.951(7) . ?
Cr1 O9 1.965(7) . ?
Cr1 O1 1.993(7) . ?
Cr1 O1 1.998(7) 3_756 ?
Mo1 O7 1.720(7) . ?
Mo1 O16 1.772(7) . ?
Mo1 O14 1.793(7) . ?
Mo1 O6 1.970(7) . ?
Mo1 O4 2.179(7) . ?
Mo1 O2 2.414(7) . ?
Mo2 O10 1.699(7) . ?
Mo2 O8 1.787(7) . ?
Mo2 O11 1.789(7) . ?
Mo2 O6 1.966(7) . ?
Mo2 O21 2.156(7) . ?
Mo2 O3 2.374(6) . ?
Mo3 O20 1.733(8) . ?
Mo3 O25 1.736(8) . ?
Mo3 O21 1.933(7) . ?
Mo3 O4 1.938(7) . ?
Mo3 O6 2.200(7) . ?
Mo3 O5 2.214(7) . ?
Mo4 O24 1.719(8) . ?
Mo4 O23 1.751(8) . ?
Mo4 O19 1.879(7) . ?
Mo4 O5 1.946(7) . ?
Mo4 O2 2.283(7) . ?
Mo4 O4 2.338(7) . ?
Mo5 O26 1.707(8) . ?
Mo5 O27 1.719(8) . ?
Mo5 O22 1.854(8) . ?
Mo5 O5 1.957(7) . ?
Mo5 O3 2.291(6) . ?
Mo5 O21 2.316(7) . ?
Mo6 O18 1.706(7) . ?
Mo6 O17 1.720(7) . ?
Mo6 O15 1.804(7) . ?
Mo6 O19 2.001(7) . ?
Mo6 O16 2.209(7) . ?
Mo6 O2 2.285(7) . ?
Mo7 O12 1.706(7) . ?
Mo7 O13 1.735(8) . ?
Mo7 O9 1.795(7) . ?
Mo7 O22 2.026(8) . ?
Mo7 O11 2.189(8) . ?
Mo7 O3 2.302(6) . ?
O1 Cr1 1.998(7) 3_756 ?
O14 Cr1 1.938(7) 3_756 ?
O15 Cr1 1.945(7) 3_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 As1 O2 97.8(3) . . ?
O1 As1 O3 98.4(3) . . ?
O2 As1 O3 102.1(3) . . ?
O14 Cr1 O15 90.7(3) 3_756 3_756 ?
O14 Cr1 O8 179.3(3) 3_756 . ?
O15 Cr1 O8 88.9(3) 3_756 . ?
O14 Cr1 O9 89.6(3) 3_756 . ?
O15 Cr1 O9 89.2(3) 3_756 . ?
O8 Cr1 O9 89.9(3) . . ?
O14 Cr1 O1 91.5(3) 3_756 . ?
O15 Cr1 O1 175.0(3) 3_756 . ?
O8 Cr1 O1 89.0(3) . . ?
O9 Cr1 O1 95.2(3) . . ?
O14 Cr1 O1 89.9(3) 3_756 3_756 ?
O15 Cr1 O1 95.2(3) 3_756 3_756 ?
O8 Cr1 O1 90.6(3) . 3_756 ?
O9 Cr1 O1 175.5(3) . 3_756 ?
O1 Cr1 O1 80.4(3) . 3_756 ?
O7 Mo1 O16 104.4(4) . . ?
O7 Mo1 O14 104.3(4) . . ?
O16 Mo1 O14 98.7(3) . . ?
O7 Mo1 O6 98.6(3) . . ?
O16 Mo1 O6 152.0(3) . . ?
O14 Mo1 O6 90.8(3) . . ?
O7 Mo1 O4 94.8(3) . . ?
O16 Mo1 O4 87.7(3) . . ?
O14 Mo1 O4 157.6(3) . . ?
O6 Mo1 O4 74.5(3) . . ?
O7 Mo1 O2 167.2(3) . . ?
O16 Mo1 O2 75.4(3) . . ?
O14 Mo1 O2 88.3(3) . . ?
O6 Mo1 O2 78.7(3) . . ?
O4 Mo1 O2 72.5(2) . . ?
O10 Mo2 O8 103.5(3) . . ?
O10 Mo2 O11 102.8(4) . . ?
O8 Mo2 O11 97.4(3) . . ?
O10 Mo2 O6 99.8(3) . . ?
O8 Mo2 O6 91.5(3) . . ?
O11 Mo2 O6 153.0(3) . . ?
O10 Mo2 O21 95.8(3) . . ?
O8 Mo2 O21 157.7(3) . . ?
O11 Mo2 O21 88.9(3) . . ?
O6 Mo2 O21 74.1(3) . . ?
O10 Mo2 O3 168.3(3) . . ?
O8 Mo2 O3 88.2(3) . . ?
O11 Mo2 O3 75.5(3) . . ?
O6 Mo2 O3 79.4(3) . . ?
O21 Mo2 O3 72.7(3) . . ?
O20 Mo3 O25 104.3(4) . . ?
O20 Mo3 O21 103.7(4) . . ?
O25 Mo3 O21 103.9(4) . . ?
O20 Mo3 O4 103.4(3) . . ?
O25 Mo3 O4 102.4(4) . . ?
O21 Mo3 O4 135.9(3) . . ?
O20 Mo3 O6 85.2(3) . . ?
O25 Mo3 O6 170.5(3) . . ?
O21 Mo3 O6 73.7(3) . . ?
O4 Mo3 O6 74.6(3) . . ?
O20 Mo3 O5 172.8(3) . . ?
O25 Mo3 O5 82.9(3) . . ?
O21 Mo3 O5 74.2(3) . . ?
O4 Mo3 O5 74.5(3) . . ?
O6 Mo3 O5 87.6(3) . . ?
O24 Mo4 O23 105.6(4) . . ?
O24 Mo4 O19 100.1(3) . . ?
O23 Mo4 O19 99.9(3) . . ?
O24 Mo4 O5 93.4(3) . . ?
O23 Mo4 O5 100.4(3) . . ?
O19 Mo4 O5 151.5(3) . . ?
O24 Mo4 O2 92.8(3) . . ?
O23 Mo4 O2 161.5(3) . . ?
O19 Mo4 O2 74.6(3) . . ?
O5 Mo4 O2 79.9(3) . . ?
O24 Mo4 O4 160.1(3) . . ?
O23 Mo4 O4 90.2(4) . . ?
O19 Mo4 O4 88.6(3) . . ?
O5 Mo4 O4 71.5(3) . . ?
O2 Mo4 O4 72.2(2) . . ?
O26 Mo5 O27 106.5(4) . . ?
O26 Mo5 O22 99.4(4) . . ?
O27 Mo5 O22 99.1(4) . . ?
O26 Mo5 O5 94.1(3) . . ?
O27 Mo5 O5 100.2(4) . . ?
O22 Mo5 O5 152.2(3) . . ?
O26 Mo5 O3 94.4(3) . . ?
O27 Mo5 O3 159.1(3) . . ?
O22 Mo5 O3 75.8(3) . . ?
O5 Mo5 O3 79.0(3) . . ?
O26 Mo5 O21 161.2(3) . . ?
O27 Mo5 O21 88.4(3) . . ?
O22 Mo5 O21 89.3(3) . . ?
O5 Mo5 O21 71.4(3) . . ?
O3 Mo5 O21 71.5(2) . . ?
O18 Mo6 O17 105.4(4) . . ?
O18 Mo6 O15 101.4(4) . . ?
O17 Mo6 O15 103.3(4) . . ?
O18 Mo6 O19 93.6(3) . . ?
O17 Mo6 O19 95.1(3) . . ?
O15 Mo6 O19 152.0(3) . . ?
O18 Mo6 O16 161.8(3) . . ?
O17 Mo6 O16 89.6(3) . . ?
O15 Mo6 O16 84.8(3) . . ?
O19 Mo6 O16 74.4(3) . . ?
O18 Mo6 O2 92.5(3) . . ?
O17 Mo6 O2 158.9(3) . . ?
O15 Mo6 O2 83.4(3) . . ?
O19 Mo6 O2 72.4(3) . . ?
O16 Mo6 O2 71.0(2) . . ?
O12 Mo7 O13 101.3(4) . . ?
O12 Mo7 O9 102.7(4) . . ?
O13 Mo7 O9 102.3(4) . . ?
O12 Mo7 O22 98.0(4) . . ?
O13 Mo7 O22 92.6(4) . . ?
O9 Mo7 O22 151.4(3) . . ?
O12 Mo7 O11 93.5(4) . . ?
O13 Mo7 O11 161.3(3) . . ?
O9 Mo7 O11 85.2(3) . . ?
O22 Mo7 O11 74.0(3) . . ?
O12 Mo7 O3 162.9(4) . . ?
O13 Mo7 O3 93.4(3) . . ?
O9 Mo7 O3 82.3(3) . . ?
O22 Mo7 O3 72.5(3) . . ?
O11 Mo7 O3 70.4(3) . . ?
As1 O1 Cr1 128.0(4) . . ?
As1 O1 Cr1 129.3(4) . 3_756 ?
Cr1 O1 Cr1 99.6(3) . 3_756 ?
As1 O2 Mo4 116.2(3) . . ?
As1 O2 Mo6 118.2(3) . . ?
Mo4 O2 Mo6 92.8(3) . . ?
As1 O2 Mo1 126.8(3) . . ?
Mo4 O2 Mo1 103.1(3) . . ?
Mo6 O2 Mo1 92.6(2) . . ?
As1 O3 Mo5 117.1(3) . . ?
As1 O3 Mo7 117.6(3) . . ?
Mo5 O3 Mo7 91.7(2) . . ?
As1 O3 Mo2 126.8(3) . . ?
Mo5 O3 Mo2 102.8(3) . . ?
Mo7 O3 Mo2 93.3(2) . . ?
Mo3 O4 Mo1 105.0(3) . . ?
Mo3 O4 Mo4 103.7(3) . . ?
Mo1 O4 Mo4 109.1(3) . . ?
Mo4 O5 Mo5 144.1(4) . . ?
Mo4 O5 Mo3 108.1(3) . . ?
Mo5 O5 Mo3 107.4(3) . . ?
Mo2 O6 Mo1 153.1(4) . . ?
Mo2 O6 Mo3 103.4(3) . . ?
Mo1 O6 Mo3 103.1(3) . . ?
Mo2 O8 Cr1 136.1(4) . . ?
Mo7 O9 Cr1 146.0(4) . . ?
Mo2 O11 Mo7 117.1(4) . . ?
Mo1 O14 Cr1 135.3(4) . 3_756 ?
Mo6 O15 Cr1 145.0(4) . 3_756 ?
Mo1 O16 Mo6 116.9(3) . . ?
Mo4 O19 Mo6 116.9(4) . . ?
Mo3 O21 Mo2 106.2(3) . . ?
Mo3 O21 Mo5 104.4(3) . . ?
Mo2 O21 Mo5 109.2(3) . . ?
Mo5 O22 Mo7 116.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.550
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.245

# Attachment 'compound 2.cif'

data_xb2496m
_database_code_depnum_ccdc_archive 'CCDC 690401'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As2 Cu2 H82 Mo14 N14 O67'
_chemical_formula_weight         2970.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 '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   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                   11.268(3)
_cell_length_b                   19.265(4)
_cell_length_c                   16.349(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.300(4)
_cell_angle_gamma                90.00
_cell_volume                     3548.1(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_absorpt_coefficient_mu    4.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17501
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6290
_reflns_number_gt                3532
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6290
_refine_ls_number_parameters     386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.2142
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.40562(12) 0.11050(7) 0.11458(9) 0.0300(4) Uani 1 1 d . . .
Cu1 Cu 0.43175(17) -0.05667(9) 0.04826(12) 0.0464(5) Uani 1 1 d . . .
Mo1 Mo 0.39763(12) 0.11190(6) 0.32999(8) 0.0394(4) Uani 1 1 d . . .
Mo2 Mo 0.69421(12) 0.11850(6) 0.31327(9) 0.0409(4) Uani 1 1 d . . .
Mo3 Mo 0.55364(13) 0.24825(6) 0.21258(8) 0.0418(4) Uani 1 1 d . . .
Mo4 Mo 0.74087(11) 0.11637(6) 0.11619(8) 0.0343(3) Uani 1 1 d . . .
Mo5 Mo 0.57596(11) -0.02353(6) 0.23566(8) 0.0335(3) Uani 1 1 d . . .
Mo6 Mo 0.27372(11) -0.02055(6) 0.23318(8) 0.0384(4) Uani 1 1 d . . .
Mo7 Mo 0.42600(12) -0.23654(6) -0.01159(8) 0.0383(4) Uani 1 1 d . . .
O1 O 0.4211(8) 0.0590(4) 0.2054(5) 0.031(2) Uani 1 1 d . . .
O2 O 0.5402(8) 0.1603(4) 0.1164(5) 0.029(2) Uani 1 1 d . . .
O3 O 0.4471(8) 0.0483(4) 0.0423(5) 0.031(2) Uani 1 1 d . . .
O4 O 0.5729(8) 0.0499(5) 0.3374(6) 0.038(2) Uani 1 1 d . . .
O5 O 0.5222(9) 0.1682(5) 0.2837(6) 0.045(3) Uani 1 1 d . . .
O6 O 0.3164(9) 0.0297(5) 0.3399(6) 0.043(3) Uani 1 1 d . . .
O7 O 0.2871(9) 0.1640(5) 0.2936(7) 0.052(3) Uani 1 1 d . . .
O8 O 0.4164(10) 0.1307(6) 0.4317(7) 0.060(3) Uani 1 1 d . . .
O9 O 0.8259(9) 0.0733(5) 0.3282(7) 0.053(3) Uani 1 1 d . . .
O10 O 0.6951(10) 0.1718(5) 0.3970(6) 0.056(3) Uani 1 1 d . . .
O11 O 0.7242(9) 0.1814(4) 0.2232(6) 0.041(2) Uani 1 1 d . . .
O12 O 0.6693(8) 0.0573(4) 0.2001(6) 0.037(2) Uani 1 1 d . . .
O13 O 0.6126(9) 0.2875(5) 0.1161(6) 0.046(3) Uani 1 1 d . . .
O14 O 0.4062(9) 0.2693(5) 0.2001(6) 0.048(3) Uani 1 1 d . . .
O15 O 0.6114(11) 0.3072(5) 0.2853(6) 0.061(3) Uani 1 1 d . . .
O16 O 0.7449(8) 0.1931(4) 0.0552(5) 0.035(2) Uani 1 1 d . . .
O17 O 0.6953(8) 0.0574(4) 0.0372(6) 0.032(2) Uani 1 1 d . . .
O18 O 0.8870(8) 0.0977(5) 0.1357(7) 0.045(3) Uani 1 1 d . . .
O19 O 0.6865(8) -0.0727(5) 0.2785(6) 0.048(3) Uani 1 1 d . . .
O20 O 0.5612(8) -0.0549(4) 0.1334(5) 0.033(2) Uani 1 1 d . . .
O21 O 0.3121(8) -0.0537(5) 0.1346(6) 0.040(2) Uani 1 1 d . . .
O22 O 0.1975(10) -0.0883(5) 0.2764(7) 0.063(3) Uani 1 1 d . . .
O23 O 0.1645(9) 0.0393(5) 0.2051(7) 0.052(3) Uani 1 1 d . . .
O24 O 0.4433(8) -0.0632(4) 0.2744(6) 0.042(3) Uani 1 1 d . . .
O25 O 0.4349(8) -0.1574(4) 0.0501(5) 0.037(2) Uani 1 1 d . . .
O26 O 0.5715(9) -0.2632(5) -0.0080(7) 0.053(3) Uani 1 1 d . . .
O27 O 0.3539(10) -0.2952(5) 0.0501(6) 0.055(3) Uani 1 1 d . . .
O28 O 1.0000 1.0000 0.5000 0.087(6) Uiso 1 2 d S . .
O29 O 0.5666(13) 0.4596(8) 0.2791(9) 0.101(5) Uiso 1 1 d . . .
O30 O 0.3001(15) 0.3084(9) 0.3635(10) 0.116(6) Uiso 1 1 d . . .
O31 O 0.8019(17) 0.9156(10) 0.0697(12) 0.140(7) Uiso 1 1 d . . .
O32 O 0.8676(19) 0.3190(11) 0.0981(14) 0.160(8) Uiso 1 1 d . . .
O33 O 0.514(2) 0.2756(12) 0.4639(14) 0.177(9) Uiso 1 1 d . . .
O34 O 0.8103(19) 0.3008(12) 0.3684(14) 0.172(8) Uiso 1 1 d . . .
O36 O 0.415(2) 0.9243(13) 0.4518(16) 0.199(10) Uiso 1 1 d . . .
O37 O 0.425(2) 0.5682(12) 0.1038(15) 0.172(8) Uiso 1 1 d . . .
O38 O 0.698(3) 0.9682(16) 0.4608(19) 0.245(13) Uiso 1 1 d . . .
O39 O 0.069(2) 0.9365(14) 0.0656(18) 0.227(12) Uiso 1 1 d . . .
O40 O 0.563(2) 0.4246(15) 0.1004(18) 0.230(12) Uiso 1 1 d . . .
O41 O 0.205(4) 0.276(2) 0.099(3) 0.187(18) Uiso 0.50 1 d P . .
O42 O 0.349(5) 0.388(3) 0.062(3) 0.21(2) Uiso 0.50 1 d P . .
O43 O 0.108(4) 0.134(2) 0.081(3) 0.171(17) Uiso 0.50 1 d P . .
O35 O 0.471(5) 0.668(3) 0.224(3) 0.23(2) Uiso 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As1 0.0353(8) 0.0208(7) 0.0342(9) -0.0006(6) 0.0094(7) 0.0023(6)
Cu1 0.0512(12) 0.0353(11) 0.0531(13) 0.0007(9) 0.0132(10) -0.0014(9)
Mo1 0.0509(8) 0.0310(7) 0.0369(8) -0.0050(6) 0.0140(7) 0.0002(6)
Mo2 0.0493(9) 0.0325(7) 0.0408(9) -0.0016(6) -0.0037(7) -0.0041(6)
Mo3 0.0641(10) 0.0217(7) 0.0401(8) -0.0041(6) 0.0123(7) 0.0002(6)
Mo4 0.0373(7) 0.0261(7) 0.0398(8) -0.0019(5) 0.0072(6) -0.0037(5)
Mo5 0.0413(8) 0.0216(6) 0.0379(8) 0.0015(5) 0.0067(6) 0.0001(5)
Mo6 0.0415(8) 0.0308(7) 0.0437(9) -0.0025(6) 0.0187(6) -0.0053(6)
Mo7 0.0550(9) 0.0210(6) 0.0396(8) 0.0014(5) 0.0117(7) -0.0006(6)
O1 0.039(5) 0.023(5) 0.032(5) -0.002(4) 0.013(4) -0.002(4)
O2 0.043(6) 0.013(4) 0.033(5) 0.001(4) 0.014(4) -0.002(4)
O3 0.036(5) 0.025(5) 0.032(6) -0.005(4) 0.002(4) 0.001(4)
O4 0.044(6) 0.033(5) 0.037(6) -0.004(4) 0.008(5) -0.002(5)
O5 0.070(7) 0.030(5) 0.036(6) -0.006(4) 0.010(5) 0.002(5)
O6 0.060(7) 0.032(5) 0.037(6) 0.010(4) 0.024(5) 0.003(5)
O7 0.066(7) 0.029(6) 0.060(8) 0.000(5) 0.011(6) 0.010(5)
O8 0.061(8) 0.070(8) 0.049(7) 0.000(6) 0.018(6) -0.002(6)
O9 0.055(7) 0.047(7) 0.056(7) -0.002(5) -0.007(6) 0.003(5)
O10 0.076(8) 0.052(7) 0.040(7) -0.010(5) -0.012(6) -0.003(6)
O11 0.057(6) 0.023(5) 0.042(6) -0.004(4) 0.006(5) 0.002(5)
O12 0.037(6) 0.034(5) 0.038(6) 0.002(4) 0.004(5) -0.007(4)
O13 0.071(7) 0.023(5) 0.045(7) -0.008(5) 0.015(6) -0.012(5)
O14 0.065(7) 0.029(5) 0.051(7) 0.001(5) 0.023(6) 0.019(5)
O15 0.109(10) 0.034(6) 0.041(7) -0.011(5) 0.005(7) -0.020(6)
O16 0.046(6) 0.025(5) 0.033(6) 0.001(4) 0.005(5) -0.001(4)
O17 0.036(5) 0.017(5) 0.044(6) -0.003(4) 0.003(5) -0.001(4)
O18 0.035(6) 0.033(6) 0.068(8) 0.000(5) 0.007(5) 0.000(4)
O19 0.044(6) 0.052(7) 0.048(7) 0.011(5) -0.001(5) 0.013(5)
O20 0.043(6) 0.024(5) 0.032(6) 0.002(4) 0.006(5) 0.001(4)
O21 0.043(6) 0.034(6) 0.042(6) 0.002(5) 0.014(5) -0.010(5)
O22 0.071(8) 0.030(6) 0.090(10) -0.003(6) 0.038(7) -0.014(5)
O23 0.049(7) 0.040(6) 0.067(8) -0.002(5) 0.011(6) 0.007(5)
O24 0.060(7) 0.023(5) 0.043(6) 0.003(4) 0.015(5) -0.002(4)
O25 0.052(6) 0.030(5) 0.029(6) 0.003(4) 0.007(5) -0.003(5)
O26 0.059(7) 0.043(6) 0.059(7) -0.005(5) 0.006(6) 0.022(5)
O27 0.087(9) 0.033(6) 0.046(7) 0.013(5) 0.012(6) -0.006(6)

_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
As1 O3 1.753(8) . ?
As1 O1 1.790(9) . ?
As1 O2 1.794(8) . ?
Cu1 O25 1.941(9) . ?
Cu1 O21 1.975(9) . ?
Cu1 O17 1.978(9) 3_655 ?
Cu1 O20 1.994(9) . ?
Cu1 O3 2.033(9) . ?
Cu1 O3 2.044(9) 3_655 ?
Mo1 O7 1.697(10) . ?
Mo1 O8 1.711(11) . ?
Mo1 O6 1.838(9) . ?
Mo1 O5 1.941(10) . ?
Mo1 O1 2.299(9) . ?
Mo1 O4 2.309(9) . ?
Mo2 O10 1.711(10) . ?
Mo2 O9 1.733(10) . ?
Mo2 O11 1.943(9) . ?
Mo2 O4 1.948(9) . ?
Mo2 O5 2.205(10) . ?
Mo2 O12 2.207(9) . ?
Mo3 O14 1.717(10) . ?
Mo3 O15 1.758(10) . ?
Mo3 O13 1.884(10) . ?
Mo3 O5 1.969(10) . ?
Mo3 O2 2.314(8) . ?
Mo3 O11 2.317(10) . ?
Mo4 O18 1.709(9) . ?
Mo4 O16 1.784(8) . ?
Mo4 O17 1.787(9) . ?
Mo4 O12 1.969(9) . ?
Mo4 O11 2.164(9) . ?
Mo4 O2 2.415(9) . ?
Mo5 O19 1.703(9) . ?
Mo5 O20 1.781(9) . ?
Mo5 O24 1.806(9) . ?
Mo5 O12 1.973(9) . ?
Mo5 O4 2.185(9) . ?
Mo5 O1 2.404(9) . ?
Mo6 O22 1.724(10) . ?
Mo6 O23 1.740(10) . ?
Mo6 O21 1.795(10) . ?
Mo6 O6 2.042(10) . ?
Mo6 O24 2.174(10) . ?
Mo6 O1 2.313(8) . ?
Mo7 O26 1.718(10) . ?
Mo7 O27 1.729(10) . ?
Mo7 O25 1.830(9) . ?
Mo7 O13 2.010(9) 3_655 ?
Mo7 O16 2.204(9) 3_655 ?
Mo7 O2 2.296(8) 3_655 ?
O2 Mo7 2.296(8) 3_655 ?
O3 Cu1 2.044(9) 3_655 ?
O13 Mo7 2.010(9) 3_655 ?
O16 Mo7 2.204(9) 3_655 ?
O17 Cu1 1.978(9) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O1 99.1(4) . . ?
O3 As1 O2 98.0(4) . . ?
O1 As1 O2 102.5(4) . . ?
O25 Cu1 O21 91.8(4) . . ?
O25 Cu1 O17 91.0(4) . 3_655 ?
O21 Cu1 O17 90.6(4) . 3_655 ?
O25 Cu1 O20 89.6(4) . . ?
O21 Cu1 O20 90.1(4) . . ?
O17 Cu1 O20 179.1(4) 3_655 . ?
O25 Cu1 O3 173.7(4) . . ?
O21 Cu1 O3 93.7(4) . . ?
O17 Cu1 O3 91.9(3) 3_655 . ?
O20 Cu1 O3 87.4(3) . . ?
O25 Cu1 O3 94.4(4) . 3_655 ?
O21 Cu1 O3 173.8(4) . 3_655 ?
O17 Cu1 O3 88.5(4) 3_655 3_655 ?
O20 Cu1 O3 90.8(4) . 3_655 ?
O3 Cu1 O3 80.1(4) . 3_655 ?
O7 Mo1 O8 106.8(5) . . ?
O7 Mo1 O6 100.2(5) . . ?
O8 Mo1 O6 98.5(5) . . ?
O7 Mo1 O5 93.7(5) . . ?
O8 Mo1 O5 100.7(5) . . ?
O6 Mo1 O5 151.8(4) . . ?
O7 Mo1 O1 92.9(4) . . ?
O8 Mo1 O1 160.3(4) . . ?
O6 Mo1 O1 76.3(4) . . ?
O5 Mo1 O1 78.7(3) . . ?
O7 Mo1 O4 160.9(4) . . ?
O8 Mo1 O4 88.4(4) . . ?
O6 Mo1 O4 88.6(4) . . ?
O5 Mo1 O4 71.6(4) . . ?
O1 Mo1 O4 72.7(3) . . ?
O10 Mo2 O9 101.5(5) . . ?
O10 Mo2 O11 103.5(5) . . ?
O9 Mo2 O11 104.9(5) . . ?
O10 Mo2 O4 103.7(5) . . ?
O9 Mo2 O4 103.5(4) . . ?
O11 Mo2 O4 135.4(4) . . ?
O10 Mo2 O5 84.5(4) . . ?
O9 Mo2 O5 173.9(4) . . ?
O11 Mo2 O5 74.4(4) . . ?
O4 Mo2 O5 73.8(4) . . ?
O10 Mo2 O12 171.8(4) . . ?
O9 Mo2 O12 86.6(4) . . ?
O11 Mo2 O12 73.7(3) . . ?
O4 Mo2 O12 74.4(4) . . ?
O5 Mo2 O12 87.4(3) . . ?
O14 Mo3 O15 105.6(5) . . ?
O14 Mo3 O13 99.5(5) . . ?
O15 Mo3 O13 100.0(4) . . ?
O14 Mo3 O5 93.9(5) . . ?
O15 Mo3 O5 100.1(4) . . ?
O13 Mo3 O5 151.7(4) . . ?
O14 Mo3 O2 92.5(4) . . ?
O15 Mo3 O2 161.8(5) . . ?
O13 Mo3 O2 75.2(3) . . ?
O5 Mo3 O2 79.5(3) . . ?
O14 Mo3 O11 159.8(4) . . ?
O15 Mo3 O11 90.8(5) . . ?
O13 Mo3 O11 88.7(4) . . ?
O5 Mo3 O11 71.4(4) . . ?
O2 Mo3 O11 71.7(3) . . ?
O18 Mo4 O16 104.0(4) . . ?
O18 Mo4 O17 105.1(4) . . ?
O16 Mo4 O17 97.7(4) . . ?
O18 Mo4 O12 99.0(4) . . ?
O16 Mo4 O12 152.2(4) . . ?
O17 Mo4 O12 91.2(4) . . ?
O18 Mo4 O11 94.1(4) . . ?
O16 Mo4 O11 88.6(4) . . ?
O17 Mo4 O11 157.5(4) . . ?
O12 Mo4 O11 74.2(4) . . ?
O18 Mo4 O2 166.5(4) . . ?
O16 Mo4 O2 75.3(3) . . ?
O17 Mo4 O2 88.3(3) . . ?
O12 Mo4 O2 78.6(3) . . ?
O11 Mo4 O2 72.4(3) . . ?
O19 Mo5 O20 104.4(5) . . ?
O19 Mo5 O24 102.9(5) . . ?
O20 Mo5 O24 97.2(4) . . ?
O19 Mo5 O12 99.8(4) . . ?
O20 Mo5 O12 91.7(4) . . ?
O24 Mo5 O12 152.6(4) . . ?
O19 Mo5 O4 94.0(4) . . ?
O20 Mo5 O4 158.6(4) . . ?
O24 Mo5 O4 88.8(4) . . ?
O12 Mo5 O4 74.4(4) . . ?
O19 Mo5 O1 166.7(4) . . ?
O20 Mo5 O1 88.8(3) . . ?
O24 Mo5 O1 75.5(3) . . ?
O12 Mo5 O1 78.9(3) . . ?
O4 Mo5 O1 72.8(3) . . ?
O22 Mo6 O23 104.7(5) . . ?
O22 Mo6 O21 103.4(5) . . ?
O23 Mo6 O21 100.5(5) . . ?
O22 Mo6 O6 96.8(5) . . ?
O23 Mo6 O6 93.6(4) . . ?
O21 Mo6 O6 151.4(4) . . ?
O22 Mo6 O24 91.7(5) . . ?
O23 Mo6 O24 160.7(4) . . ?
O21 Mo6 O24 85.2(4) . . ?
O6 Mo6 O24 74.1(4) . . ?
O22 Mo6 O1 161.7(5) . . ?
O23 Mo6 O1 90.9(4) . . ?
O21 Mo6 O1 82.6(4) . . ?
O6 Mo6 O1 72.4(3) . . ?
O24 Mo6 O1 71.4(3) . . ?
O26 Mo7 O27 104.2(5) . . ?
O26 Mo7 O25 100.9(5) . . ?
O27 Mo7 O25 104.1(4) . . ?
O26 Mo7 O13 94.1(5) . 3_655 ?
O27 Mo7 O13 94.6(4) . 3_655 ?
O25 Mo7 O13 152.1(4) . 3_655 ?
O26 Mo7 O16 162.0(4) . 3_655 ?
O27 Mo7 O16 91.0(4) . 3_655 ?
O25 Mo7 O16 84.2(4) . 3_655 ?
O13 Mo7 O16 74.9(4) 3_655 3_655 ?
O26 Mo7 O2 92.4(4) . 3_655 ?
O27 Mo7 O2 160.3(4) . 3_655 ?
O25 Mo7 O2 82.5(3) . 3_655 ?
O13 Mo7 O2 73.4(3) 3_655 3_655 ?
O16 Mo7 O2 71.0(3) 3_655 3_655 ?
As1 O1 Mo1 118.6(4) . . ?
As1 O1 Mo6 118.2(4) . . ?
Mo1 O1 Mo6 91.2(3) . . ?
As1 O1 Mo5 126.4(4) . . ?
Mo1 O1 Mo5 102.0(3) . . ?
Mo6 O1 Mo5 92.4(3) . . ?
As1 O2 Mo7 119.0(4) . 3_655 ?
As1 O2 Mo3 116.4(4) . . ?
Mo7 O2 Mo3 91.7(3) 3_655 . ?
As1 O2 Mo4 127.2(4) . . ?
Mo7 O2 Mo4 93.0(3) 3_655 . ?
Mo3 O2 Mo4 102.2(3) . . ?
As1 O3 Cu1 128.6(5) . . ?
As1 O3 Cu1 128.9(5) . 3_655 ?
Cu1 O3 Cu1 99.9(4) . 3_655 ?
Mo2 O4 Mo5 105.1(4) . . ?
Mo2 O4 Mo1 104.0(4) . . ?
Mo5 O4 Mo1 108.9(4) . . ?
Mo1 O5 Mo3 144.0(6) . . ?
Mo1 O5 Mo2 108.2(4) . . ?
Mo3 O5 Mo2 107.5(5) . . ?
Mo1 O6 Mo6 116.2(5) . . ?
Mo2 O11 Mo4 105.7(4) . . ?
Mo2 O11 Mo3 104.2(4) . . ?
Mo4 O11 Mo3 110.4(4) . . ?
Mo4 O12 Mo5 153.0(5) . . ?
Mo4 O12 Mo2 103.2(4) . . ?
Mo5 O12 Mo2 103.5(4) . . ?
Mo3 O13 Mo7 116.2(4) . 3_655 ?
Mo4 O16 Mo7 117.5(4) . 3_655 ?
Mo4 O17 Cu1 134.9(5) . 3_655 ?
Mo5 O20 Cu1 135.4(5) . . ?
Mo6 O21 Cu1 146.5(5) . . ?
Mo5 O24 Mo6 117.4(4) . . ?
Mo7 O25 Cu1 145.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.206
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.312