Supplementary Material (ESI) for Chemical Communications
This journal is (c) The Royal Society of Chemistry 2011

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Su, Zhong-Min'
'Du, Dong-Ying'
'Lan, Ya-Qian'

_publ_contact_author_name        'Su, Zhong-Min'
_publ_contact_author_email       zmsu@nenu.edu.cn

_publ_section_title              
;
An unprecedented 3D 8-connected pure inorganic framework based
on nanosized {[Na12PO16H24][P4Mo6O31H6]4}15- clusters and zinc cations
;

# Attachment '- 422194.cif'

data_mm
_database_code_depnum_ccdc_archive 'CCDC 796531'
#TrackingRef '- 422194.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H131 Mo24 Na12 O180 P17 Zn6'
_chemical_formula_sum            'H131 Mo24 Na12 O180 P17 Zn6'
_chemical_formula_weight         6509.20

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fd-3c
_symmetry_space_group_name_Hall  -F4cvw2vw

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   40.5056(14)
_cell_length_b                   40.5056(14)
_cell_length_c                   40.5056(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     66458(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       octahedron
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             50336
_exptl_absorpt_coefficient_mu    2.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_T_max  0.6065
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76458
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2450
_reflns_number_gt                2028
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0887P)^2^+3900.0334P] 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     SHELXL
_refine_ls_extinction_coef       0.0000044(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2450
_refine_ls_number_parameters     185
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.08712(2) 0.48038(2) 0.03049(2) 0.0313(3) Uani 1 1 d . . .
Mo2 Mo 0.04550(2) 0.47401(2) 0.07861(2) 0.0316(3) Uani 1 1 d . . .
Zn1 Zn 0.02660(3) 0.52660(3) 0.22340(3) 0.0314(5) Uani 1 3 d S . .
Zn2 Zn 0.0000 0.5000 0.0000 0.0398(7) Uani 1 6 d S . .
P1 P 0.05469(6) 0.55469(6) 0.05469(6) 0.0297(9) Uani 1 3 d S . .
P2 P 0.03223(9) 0.51489(8) 0.14826(7) 0.0496(8) Uani 1 1 d . . .
O1 O 0.03844(15) 0.47827(15) 0.03067(15) 0.0291(14) Uani 1 1 d . . .
O2 O -0.00594(17) 0.48048(16) 0.08298(16) 0.0339(15) Uani 1 1 d . . .
O3 O -0.0009(2) 0.52641(19) 0.13384(17) 0.0439(18) Uani 1 1 d . . .
O4 O 0.04658(19) 0.48588(19) 0.12782(17) 0.0445(18) Uani 1 1 d . . .
O5 O 0.09140(17) 0.48755(18) 0.07711(17) 0.0396(17) Uani 1 1 d . . .
O6 O 0.0459(2) 0.43307(18) 0.08380(18) 0.0471(19) Uani 1 1 d . . .
O7 O 0.0274(2) 0.5024(2) 0.18273(19) 0.063(2) Uani 1 1 d . . .
O8 O 0.0560(3) 0.5436(3) 0.1483(3) 0.084(3) Uani 1 1 d . . .
O9 O 0.0000 0.5000 0.2500 0.153(15) Uiso 1 6 d S . .
O10 O 0.09801(19) 0.44114(19) 0.02462(19) 0.0471(19) Uani 1 1 d . . .
O11 O 0.07604(16) 0.57604(16) 0.07604(16) 0.042(3) Uani 1 3 d S . .
O12 O 0.02936(16) 0.57573(16) 0.03542(16) 0.0311(14) Uani 1 1 d . . .
P3 P 0.1250 0.6250 0.1250 0.0276(17) Uani 1 12 d S . .
O13 O 0.10341(17) 0.60341(17) 0.14659(17) 0.045(3) Uani 1 3 d S . .
Na1 Na 0.06078(18) 0.58477(15) 0.12390(16) 0.0357(15) Uani 0.58 1 d PU A 1
Na1A Na 0.0569(2) 0.5912(2) 0.1514(3) 0.038(2) Uani 0.42 1 d PU . 2
O1W O 0.0000 0.4413(4) 0.1913(4) 0.129(7) Uiso 1 2 d S . .
O2W O -0.0377(5) 0.4387(5) 0.1321(5) 0.063(5) Uiso 0.50 1 d P . .
O3W O 0.0304(5) 0.6250 0.1250 0.113(6) Uiso 1 2 d S . .
O4W O 0.0600(4) 0.6293(4) 0.1609(4) 0.059(4) Uiso 0.50 1 d P . .
O5W O 0.0940(7) 0.4479(7) 0.1620(7) 0.111(8) Uiso 0.50 1 d P . .
O6W O 0.1272(9) 0.3849(8) -0.0170(8) 0.144(12) Uiso 0.50 1 d P . .
O7W O -0.0945(8) 0.4593(8) 0.1540(8) 0.130(11) Uiso 0.50 1 d P . .
O8W O -0.0563(10) 0.5098(10) 0.1836(10) 0.108(13) Uiso 0.33 1 d P . .
O9W O -0.0692(9) 0.3785(10) 0.1214(9) 0.096(10) Uiso 0.33 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
Mo1 0.0279(5) 0.0341(5) 0.0319(5) -0.0015(3) -0.0038(3) 0.0027(3)
Mo2 0.0366(5) 0.0325(5) 0.0256(5) -0.0009(3) -0.0037(3) 0.0008(3)
Zn1 0.0314(5) 0.0314(5) 0.0314(5) -0.0031(5) -0.0031(5) 0.0031(5)
Zn2 0.0398(7) 0.0398(7) 0.0398(7) -0.0011(7) -0.0011(7) -0.0011(7)
P1 0.0297(9) 0.0297(9) 0.0297(9) -0.0049(9) -0.0049(9) -0.0049(9)
P2 0.067(2) 0.0514(18) 0.0306(14) -0.0068(13) -0.0058(13) -0.0018(15)
O1 0.028(3) 0.033(3) 0.027(3) -0.001(3) 0.000(3) -0.002(3)
O2 0.036(4) 0.033(4) 0.033(4) -0.002(3) 0.001(3) -0.004(3)
O3 0.049(4) 0.053(5) 0.029(4) -0.010(3) -0.001(3) 0.004(4)
O4 0.049(4) 0.057(5) 0.028(4) -0.001(3) -0.008(3) 0.001(4)
O5 0.035(4) 0.047(4) 0.036(4) -0.002(3) -0.008(3) 0.002(3)
O6 0.069(5) 0.034(4) 0.039(4) 0.006(3) -0.003(4) 0.000(4)
O7 0.094(7) 0.061(6) 0.033(4) -0.007(4) -0.008(4) 0.003(5)
O8 0.107(9) 0.071(7) 0.076(7) -0.011(5) -0.013(6) -0.030(6)
O10 0.050(5) 0.042(4) 0.049(5) -0.006(3) 0.000(4) 0.014(4)
O11 0.042(3) 0.042(3) 0.042(3) -0.009(3) -0.009(3) -0.009(3)
O12 0.032(4) 0.030(3) 0.031(3) -0.006(3) 0.000(3) -0.001(3)
P3 0.0276(17) 0.0276(17) 0.0276(17) 0.000 0.000 0.000
O13 0.045(3) 0.045(3) 0.045(3) 0.006(3) 0.006(3) -0.006(3)
Na1 0.054(3) 0.026(3) 0.028(3) -0.001(2) -0.014(3) -0.020(3)
Na1A 0.029(4) 0.035(4) 0.050(4) -0.002(3) 0.009(3) -0.010(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O10 1.666(7) . ?
Mo1 O5 1.918(7) . ?
Mo1 O1 1.974(6) . ?
Mo1 O3 2.045(7) 29_554 ?
Mo1 O2 2.107(7) 29_554 ?
Mo1 O12 2.277(7) 81_455 ?
Mo1 Mo2 2.5899(12) . ?
Mo2 O6 1.672(7) . ?
Mo2 O5 1.939(7) . ?
Mo2 O1 1.971(6) . ?
Mo2 O4 2.051(7) . ?
Mo2 O2 2.107(7) . ?
Mo2 O12 2.282(6) 29_554 ?
Zn1 O9 1.866(2) . ?
Zn1 O7 1.917(8) 56_455 ?
Zn1 O7 1.917(8) . ?
Zn1 O7 1.917(8) 35_454 ?
Zn2 O1 2.178(6) 125 ?
Zn2 O1 2.178(6) 177 ?
Zn2 O1 2.178(6) . ?
Zn2 O1 2.178(6) 81_455 ?
Zn2 O1 2.178(6) 29_554 ?
Zn2 O1 2.178(6) 97_565 ?
P1 O11 1.498(12) . ?
P1 O12 1.545(7) 29_554 ?
P1 O12 1.545(7) . ?
P1 O12 1.545(7) 81_455 ?
P2 O7 1.498(9) . ?
P2 O8 1.509(11) . ?
P2 O3 1.537(8) . ?
P2 O4 1.551(8) . ?
O2 Mo1 2.107(7) 81_455 ?
O3 Mo1 2.045(7) 81_455 ?
O9 Zn1 1.866(2) 14 ?
O12 Mo1 2.277(7) 29_554 ?
O12 Mo2 2.282(6) 81_455 ?
P3 O13 1.515(12) 75_445 ?
P3 O13 1.515(12) 26_554 ?
P3 O13 1.515(12) . ?
P3 O13 1.515(12) 52_464 ?
P3 Na1A 3.261(8) 29_554 ?
P3 Na1A 3.261(8) 60_554 ?
P3 Na1A 3.261(8) 52_464 ?
P3 Na1A 3.261(8) 35_454 ?
P3 Na1A 3.261(8) 56_455 ?
P3 Na1A 3.261(8) 81_455 ?
P3 Na1A 3.261(8) 75_445 ?
P3 Na1A 3.261(8) 7_554 ?
Na1 O3W 2.041(14) . ?
Na1 O4W 2.346(19) . ?
Na1 O8 3.003(14) 35_454 ?
Na1A O3W 2.040(15) . ?
Na1A O4W 2.20(2) 56_455 ?
Na1A O4W 2.80(2) 52_464 ?
O3W Na1A 2.040(15) 52_464 ?
O3W Na1 2.041(14) 52_464 ?
O4W Na1A 2.20(2) 35_454 ?
O4W Na1A 2.80(2) 52_464 ?

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
O10 Mo1 O5 105.1(3) . . ?
O10 Mo1 O1 102.9(3) . . ?
O5 Mo1 O1 95.4(3) . . ?
O10 Mo1 O3 95.5(4) . 29_554 ?
O5 Mo1 O3 86.5(3) . 29_554 ?
O1 Mo1 O3 160.2(3) . 29_554 ?
O10 Mo1 O2 97.7(3) . 29_554 ?
O5 Mo1 O2 156.0(3) . 29_554 ?
O1 Mo1 O2 86.3(3) . 29_554 ?
O3 Mo1 O2 84.2(3) 29_554 29_554 ?
O10 Mo1 O12 169.9(3) . 81_455 ?
O5 Mo1 O12 83.7(3) . 81_455 ?
O1 Mo1 O12 80.8(2) . 81_455 ?
O3 Mo1 O12 79.8(3) 29_554 81_455 ?
O2 Mo1 O12 73.0(2) 29_554 81_455 ?
O10 Mo1 Mo2 100.7(3) . . ?
O5 Mo1 Mo2 48.2(2) . . ?
O1 Mo1 Mo2 48.91(18) . . ?
O3 Mo1 Mo2 134.4(2) 29_554 . ?
O2 Mo1 Mo2 134.26(18) 29_554 . ?
O12 Mo1 Mo2 88.90(16) 81_455 . ?
O6 Mo2 O5 105.9(4) . . ?
O6 Mo2 O1 102.2(3) . . ?
O5 Mo2 O1 94.8(3) . . ?
O6 Mo2 O4 96.3(3) . . ?
O5 Mo2 O4 86.8(3) . . ?
O1 Mo2 O4 160.1(3) . . ?
O6 Mo2 O2 97.1(3) . . ?
O5 Mo2 O2 156.2(3) . . ?
O1 Mo2 O2 85.9(3) . . ?
O4 Mo2 O2 84.9(3) . . ?
O6 Mo2 O12 169.4(3) . 29_554 ?
O5 Mo2 O12 83.8(3) . 29_554 ?
O1 Mo2 O12 80.7(2) . 29_554 ?
O4 Mo2 O12 79.8(3) . 29_554 ?
O2 Mo2 O12 72.9(2) . 29_554 ?
O6 Mo2 Mo1 100.8(3) . . ?
O5 Mo2 Mo1 47.5(2) . . ?
O1 Mo2 Mo1 49.00(18) . . ?
O4 Mo2 Mo1 134.0(2) . . ?
O2 Mo2 Mo1 133.97(18) . . ?
O12 Mo2 Mo1 88.86(17) 29_554 . ?
O9 Zn1 O7 102.1(3) . 56_455 ?
O9 Zn1 O7 102.1(3) . . ?
O7 Zn1 O7 115.7(2) 56_455 . ?
O9 Zn1 O7 102.1(3) . 35_454 ?
O7 Zn1 O7 115.7(2) 56_455 35_454 ?
O7 Zn1 O7 115.7(2) . 35_454 ?
O1 Zn2 O1 96.4(2) 125 177 ?
O1 Zn2 O1 83.6(2) 125 . ?
O1 Zn2 O1 83.6(2) 177 . ?
O1 Zn2 O1 83.6(2) 125 81_455 ?
O1 Zn2 O1 180.0(5) 177 81_455 ?
O1 Zn2 O1 96.4(2) . 81_455 ?
O1 Zn2 O1 180.0(5) 125 29_554 ?
O1 Zn2 O1 83.6(2) 177 29_554 ?
O1 Zn2 O1 96.4(2) . 29_554 ?
O1 Zn2 O1 96.4(2) 81_455 29_554 ?
O1 Zn2 O1 96.4(2) 125 97_565 ?
O1 Zn2 O1 96.4(2) 177 97_565 ?
O1 Zn2 O1 180.0(5) . 97_565 ?
O1 Zn2 O1 83.6(2) 81_455 97_565 ?
O1 Zn2 O1 83.6(2) 29_554 97_565 ?
O11 P1 O12 110.9(3) . 29_554 ?
O11 P1 O12 110.9(3) . . ?
O12 P1 O12 108.0(3) 29_554 . ?
O11 P1 O12 110.9(3) . 81_455 ?
O12 P1 O12 108.0(3) 29_554 81_455 ?
O12 P1 O12 108.0(3) . 81_455 ?
O7 P2 O8 110.1(6) . . ?
O7 P2 O3 110.0(5) . . ?
O8 P2 O3 108.9(6) . . ?
O7 P2 O4 106.9(5) . . ?
O8 P2 O4 110.2(6) . . ?
O3 P2 O4 110.8(4) . . ?
Mo2 O1 Mo1 82.1(2) . . ?
Mo2 O1 Zn2 134.5(3) . . ?
Mo1 O1 Zn2 134.0(3) . . ?
Mo1 O2 Mo2 112.7(3) 81_455 . ?
P2 O3 Mo1 134.4(5) . 81_455 ?
P2 O4 Mo2 133.5(4) . . ?
Mo1 O5 Mo2 84.3(3) . . ?
P2 O7 Zn1 129.0(6) . . ?
Zn1 O9 Zn1 180.00(11) 14 . ?
P1 O12 Mo1 126.4(4) . 29_554 ?
P1 O12 Mo2 126.2(4) . 81_455 ?
Mo1 O12 Mo2 100.6(2) 29_554 81_455 ?
O13 P3 O13 109.472(5) 75_445 26_554 ?
O13 P3 O13 109.471(2) 75_445 . ?
O13 P3 O13 109.5 26_554 . ?
O13 P3 O13 109.471(1) 75_445 52_464 ?
O13 P3 O13 109.471(2) 26_554 52_464 ?
O13 P3 O13 109.472(2) . 52_464 ?
O13 P3 Na1A 23.02(18) 75_445 29_554 ?
O13 P3 Na1A 122.76(18) 26_554 29_554 ?
O13 P3 Na1A 86.74(18) . 29_554 ?
O13 P3 Na1A 115.85(17) 52_464 29_554 ?
O13 P3 Na1A 23.02(18) 75_445 60_554 ?
O13 P3 Na1A 115.85(17) 26_554 60_554 ?
O13 P3 Na1A 122.76(18) . 60_554 ?
O13 P3 Na1A 86.74(18) 52_464 60_554 ?
Na1A P3 Na1A 39.6(3) 29_554 60_554 ?
O13 P3 Na1A 122.76(18) 75_445 52_464 ?
O13 P3 Na1A 115.85(17) 26_554 52_464 ?
O13 P3 Na1A 86.74(18) . 52_464 ?
O13 P3 Na1A 23.02(18) 52_464 52_464 ?
Na1A P3 Na1A 119.68(3) 29_554 52_464 ?
Na1A P3 Na1A 102.4(2) 60_554 52_464 ?
O13 P3 Na1A 122.76(18) 75_445 35_454 ?
O13 P3 Na1A 86.74(18) 26_554 35_454 ?
O13 P3 Na1A 23.02(18) . 35_454 ?
O13 P3 Na1A 115.85(17) 52_464 35_454 ?
Na1A P3 Na1A 102.4(2) 29_554 35_454 ?
Na1A P3 Na1A 141.7(4) 60_554 35_454 ?
Na1A P3 Na1A 93.5(2) 52_464 35_454 ?
O13 P3 Na1A 86.74(18) 75_445 56_455 ?
O13 P3 Na1A 115.85(17) 26_554 56_455 ?
O13 P3 Na1A 23.02(18) . 56_455 ?
O13 P3 Na1A 122.76(18) 52_464 56_455 ?
Na1A P3 Na1A 64.4(4) 29_554 56_455 ?
Na1A P3 Na1A 102.4(2) 60_554 56_455 ?
Na1A P3 Na1A 102.4(2) 52_464 56_455 ?
Na1A P3 Na1A 39.6(3) 35_454 56_455 ?
O13 P3 Na1A 86.74(18) 75_445 81_455 ?
O13 P3 Na1A 122.76(18) 26_554 81_455 ?
O13 P3 Na1A 115.85(17) . 81_455 ?
O13 P3 Na1A 23.02(18) 52_464 81_455 ?
Na1A P3 Na1A 93.5(2) 29_554 81_455 ?
Na1A P3 Na1A 64.4(4) 60_554 81_455 ?
Na1A P3 Na1A 39.6(3) 52_464 81_455 ?
Na1A P3 Na1A 130.4(3) 35_454 81_455 ?
Na1A P3 Na1A 119.68(3) 56_455 81_455 ?
O13 P3 Na1A 23.02(18) 75_445 75_445 ?
O13 P3 Na1A 86.74(18) 26_554 75_445 ?
O13 P3 Na1A 115.85(17) . 75_445 ?
O13 P3 Na1A 122.76(18) 52_464 75_445 ?
Na1A P3 Na1A 39.6(3) 29_554 75_445 ?
Na1A P3 Na1A 39.6(3) 60_554 75_445 ?
Na1A P3 Na1A 141.7(4) 52_464 75_445 ?
Na1A P3 Na1A 119.68(4) 35_454 75_445 ?
Na1A P3 Na1A 93.5(2) 56_455 75_445 ?
Na1A P3 Na1A 102.4(2) 81_455 75_445 ?
O13 P3 Na1A 115.85(17) 75_445 7_554 ?
O13 P3 Na1A 86.74(18) 26_554 7_554 ?
O13 P3 Na1A 122.76(18) . 7_554 ?
O13 P3 Na1A 23.02(18) 52_464 7_554 ?
Na1A P3 Na1A 130.4(3) 29_554 7_554 ?
Na1A P3 Na1A 93.5(2) 60_554 7_554 ?
Na1A P3 Na1A 39.6(3) 52_464 7_554 ?
Na1A P3 Na1A 119.68(3) 35_454 7_554 ?
Na1A P3 Na1A 141.7(4) 56_455 7_554 ?
Na1A P3 Na1A 39.6(3) 81_455 7_554 ?
Na1A P3 Na1A 119.68(3) 75_445 7_554 ?
O3W Na1 O4W 50.6(5) . . ?
O3W Na1 O8 70.0(3) . 35_454 ?
O4W Na1 O8 38.4(5) . 35_454 ?
O3W Na1A O4W 113.5(7) . 56_455 ?
O3W Na1A O4W 42.6(5) . 52_464 ?
O4W Na1A O4W 73.0(9) 56_455 52_464 ?
Na1A O3W Na1A 116.7(10) 52_464 . ?
Na1A O3W Na1 32.9(4) 52_464 52_464 ?
Na1A O3W Na1 102.0(8) . 52_464 ?
Na1A O3W Na1 102.0(8) 52_464 . ?
Na1A O3W Na1 32.9(4) . . ?
Na1 O3W Na1 106.0(9) 52_464 . ?
Na1A O4W Na1 86.4(7) 35_454 . ?
Na1A O4W Na1A 143.4(9) 35_454 52_464 ?
Na1 O4W Na1A 75.6(6) . 52_464 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.217