# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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.
#
#  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_gjy-29

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 Mo24 N12 Na2 O83 P2 Zn8'
_chemical_formula_weight         4848.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
Na Na 0.0362 0.0249 '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                   13.138(2)
_cell_length_b                   14.569(2)
_cell_length_c                   14.778(2)
_cell_angle_alpha                61.985(2)
_cell_angle_beta                 87.646(2)
_cell_angle_gamma                87.263(2)
_cell_volume                     2493.9(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3387
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.22

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2274
_exptl_absorpt_coefficient_mu    4.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_T_max  0.5885
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18375
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9087
_reflns_number_gt                6370
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_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)+(0.0530P)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    'riding model'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9087
_refine_ls_number_parameters     748
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.68132(7) 1.46193(7) 0.07868(7) 0.0175(2) Uani 1 1 d . . .
Mo2 Mo 0.86096(7) 1.37659(7) 0.12642(7) 0.0183(2) Uani 1 1 d . . .
Mo3 Mo 0.58457(7) 1.66563(7) 0.11224(7) 0.0173(2) Uani 1 1 d . . .
Mo4 Mo 0.49541(7) 1.42190(7) 0.27412(7) 0.0169(2) Uani 1 1 d . . .
Mo5 Mo 0.73420(7) 1.75581(7) 0.21097(7) 0.0173(2) Uani 1 1 d . . .
Mo6 Mo 0.54525(6) 1.31295(7) 0.46470(6) 0.0158(2) Uani 1 1 d . . .
Mo7 Mo 0.78744(6) 1.59599(7) 0.46552(6) 0.0156(2) Uani 1 1 d . . .
Mo8 Mo 0.77906(7) 1.19831(7) 0.54508(7) 0.0166(2) Uani 1 1 d . . .
Mo9 Mo 0.96906(7) 1.63467(7) 0.27114(7) 0.0168(2) Uani 1 1 d . . .
Mo10 Mo 0.94268(7) 1.23604(7) 0.37130(7) 0.0174(2) Uani 1 1 d . . .
Mo11 Mo 0.70999(6) 1.41221(7) 0.57523(6) 0.0154(2) Uani 1 1 d . . .
Mo12 Mo 1.03112(7) 1.48221(7) 0.23583(7) 0.0175(2) Uani 1 1 d . . .
P1 P 0.76045(19) 1.46315(19) 0.30893(19) 0.0127(5) Uani 1 1 d . . .
Zn1 Zn 0.54012(9) 1.59745(9) 0.37293(9) 0.0169(3) Uani 1 1 d . . .
Zn2 Zn 0.96767(9) 1.37962(9) 0.50446(9) 0.0172(3) Uani 1 1 d . . .
Zn3 Zn 0.68082(9) 1.20103(9) 0.31603(9) 0.0213(3) Uani 1 1 d . . .
Zn4 Zn 0.85164(9) 1.67716(9) 0.03735(9) 0.0205(3) Uani 1 1 d . . .
Na1 Na 0.7058(5) 1.3695(7) 0.8612(5) 0.095(2) Uani 1 1 d U . .
O1 O 0.8133(5) 1.5225(5) 0.0626(5) 0.0171(15) Uani 1 1 d . . .
O2 O 0.5109(5) 1.4610(5) 0.3821(5) 0.0181(16) Uani 1 1 d . . .
O3 O 0.4241(5) 1.6491(5) 0.4250(5) 0.0161(15) Uani 1 1 d . . .
O4 O 1.0062(5) 1.4884(5) 0.3633(5) 0.0174(15) Uani 1 1 d . . .
O5 O 0.7262(5) 1.3223(5) 0.1802(5) 0.0173(15) Uani 1 1 d . . .
O6 O 0.9504(5) 1.6096(5) 0.1533(5) 0.0201(16) Uani 1 1 d . . .
O7 O 0.9152(5) 1.2641(5) 0.4905(5) 0.0172(15) Uani 1 1 d . . .
O8 O 0.6005(5) 1.6836(5) 0.2370(5) 0.0165(15) Uani 1 1 d . . .
O9 O 0.6501(5) 1.5455(5) 0.4735(5) 0.0172(15) Uani 1 1 d . . .
O10 O 0.5766(5) 1.2911(5) 0.3440(5) 0.0190(16) Uani 1 1 d . . .
O11 O 0.8496(5) 1.4563(5) 0.5269(5) 0.0186(15) Uani 1 1 d . . .
O12 O 0.7946(5) 1.5623(5) 0.3105(5) 0.0182(16) Uani 1 1 d . . .
O13 O 0.7188(5) 1.3870(5) 0.4173(5) 0.0150(15) Uani 1 1 d . . .
O14 O 1.0019(5) 1.4385(5) 0.1240(5) 0.0212(16) Uani 1 1 d . . .
O15 O 0.8537(5) 1.4141(5) 0.2760(5) 0.0164(15) Uani 1 1 d . . .
O16 O 1.0740(5) 1.3554(5) 0.6016(5) 0.0182(16) Uani 1 1 d . . .
O17 O 0.6438(5) 1.1902(5) 0.5340(5) 0.0174(15) Uani 1 1 d . . .
O18 O 0.6974(5) 1.4123(6) 0.6887(5) 0.0257(18) Uani 1 1 d . A .
O19 O 0.6738(5) 1.4878(5) 0.2302(5) 0.0163(15) Uani 1 1 d . . .
O20 O 1.1521(5) 1.5135(6) 0.2026(5) 0.0261(17) Uani 1 1 d . . .
O21 O 0.8852(6) 1.3492(6) 0.0289(6) 0.0302(19) Uani 1 1 d . . .
O22 O 0.8712(5) 1.7570(5) 0.1955(5) 0.0183(16) Uani 1 1 d . . .
O23 O 0.4353(5) 1.2550(5) 0.5124(5) 0.0249(17) Uani 1 1 d . . .
O24 O 0.7708(5) 1.2684(5) 0.6210(5) 0.0189(16) Uani 1 1 d . . .
O25 O 0.6632(6) 1.4537(6) -0.0298(5) 0.0293(18) Uani 1 1 d . . .
O26 O 0.3738(5) 1.3894(6) 0.2797(5) 0.0262(18) Uani 1 1 d . . .
O27 O 0.7986(5) 1.2035(5) 0.4102(5) 0.0188(16) Uani 1 1 d . . .
O28 O 0.6966(6) 1.8822(5) 0.1498(6) 0.0284(18) Uani 1 1 d . . .
O29 O 0.7268(5) 1.7107(5) 0.1028(5) 0.0168(15) Uani 1 1 d . . .
O30 O 0.7898(5) 1.6383(5) 0.5524(5) 0.0266(18) Uani 1 1 d . . .
O31 O 0.4810(5) 1.5767(5) 0.1815(5) 0.0190(16) Uani 1 1 d . . .
O32 O 0.5222(5) 1.7783(6) 0.0344(5) 0.0276(18) Uani 1 1 d . . .
O33 O 1.0438(5) 1.3293(5) 0.3289(5) 0.0196(16) Uani 1 1 d . . .
O34 O 0.9150(5) 1.2494(5) 0.2447(5) 0.0208(16) Uani 1 1 d . . .
O35 O 0.5360(5) 1.4163(5) 0.1393(5) 0.0232(17) Uani 1 1 d . . .
O36 O 0.6236(5) 1.6067(5) 0.0309(5) 0.0213(16) Uani 1 1 d . . .
O37 O 0.7288(5) 1.7254(5) 0.3454(5) 0.0184(16) Uani 1 1 d . . .
O38 O 1.0777(5) 1.6986(6) 0.2439(6) 0.0296(18) Uani 1 1 d . . .
O39 O 0.8154(5) 1.0751(5) 0.6269(5) 0.0268(18) Uani 1 1 d . . .
O40 O 1.0048(5) 1.1190(5) 0.4303(5) 0.0248(17) Uani 1 1 d . . .
N1 N 0.5655(7) 1.1324(8) 0.2585(8) 0.036(3) Uani 1 1 d . . .
N2 N 0.7308(8) 1.0533(8) 0.3689(9) 0.044(3) Uani 1 1 d . . .
N3 N 0.7215(7) 0.8948(7) 0.3843(8) 0.038(3) Uani 1 1 d . . .
H3B H 0.6996 0.8437 0.3774 0.046 Uiso 1 1 calc R . .
N4 N 0.9444(7) 1.8214(7) -0.0422(7) 0.027(2) Uani 1 1 d . . .
N5 N 0.8266(6) 1.7233(7) -0.1138(6) 0.022(2) Uani 1 1 d . . .
N6 N 0.8301(7) 1.8475(7) -0.2737(7) 0.029(2) Uani 1 1 d . . .
H6A H 0.8428 1.9055 -0.3270 0.035 Uiso 1 1 calc R . .
C1 C 0.4817(11) 1.1748(11) 0.2081(10) 0.049(4) Uani 1 1 d . . .
H1A H 0.4672 1.2452 0.1854 0.059 Uiso 1 1 calc R . .
C2 C 0.4114(10) 1.1141(13) 0.1872(11) 0.054(4) Uani 1 1 d . . .
H2A H 0.3525 1.1461 0.1513 0.065 Uiso 1 1 calc R . .
C3 C 0.4299(11) 1.0127(11) 0.2187(12) 0.061(5) Uani 1 1 d . . .
H3A H 0.3858 0.9733 0.2043 0.073 Uiso 1 1 calc R . .
C4 C 0.5156(11) 0.9700(10) 0.2724(11) 0.053(4) Uani 1 1 d . . .
H4A H 0.5293 0.8992 0.2972 0.064 Uiso 1 1 calc R . .
C5 C 0.5843(10) 1.0284(9) 0.2920(9) 0.035(3) Uani 1 1 d . . .
C6 C 0.6780(10) 0.9934(9) 0.3467(10) 0.036(3) Uani 1 1 d . . .
C7 C 0.8068(11) 0.8946(10) 0.4349(10) 0.048(4) Uani 1 1 d . . .
H7A H 0.8526 0.8391 0.4687 0.058 Uiso 1 1 calc R . .
C8 C 0.8110(10) 0.9921(10) 0.4258(11) 0.051(4) Uani 1 1 d . . .
H8A H 0.8607 1.0139 0.4539 0.061 Uiso 1 1 calc R . .
C9 C 1.0133(10) 1.8587(10) -0.0046(10) 0.046(4) Uani 1 1 d . . .
H9A H 1.0229 1.8261 0.0659 0.055 Uiso 1 1 calc R . .
C10 C 1.0710(10) 1.9440(9) -0.0668(10) 0.042(3) Uani 1 1 d . . .
H10A H 1.1175 1.9689 -0.0385 0.051 Uiso 1 1 calc R . .
C11 C 1.0584(11) 1.9904(11) -0.1696(11) 0.057(4) Uani 1 1 d . . .
H11A H 1.0969 2.0473 -0.2126 0.069 Uiso 1 1 calc R . .
C12 C 0.9880(10) 1.9529(9) -0.2102(10) 0.044(3) Uani 1 1 d . . .
H12A H 0.9784 1.9849 -0.2806 0.053 Uiso 1 1 calc R . .
C13 C 0.9330(8) 1.8688(8) -0.1463(8) 0.025(3) Uani 1 1 d . . .
C14 C 0.8636(7) 1.8171(8) -0.1788(8) 0.022(2) Uani 1 1 d . . .
C15 C 0.7689(8) 1.6963(9) -0.1715(8) 0.029(3) Uani 1 1 d . . .
H15A H 0.7324 1.6357 -0.1461 0.035 Uiso 1 1 calc R . .
C16 C 0.7720(9) 1.7701(9) -0.2711(9) 0.032(3) Uani 1 1 d . . .
H16A H 0.7414 1.7687 -0.3261 0.039 Uiso 1 1 calc R . .
O1W O 0.7055(19) 1.218(2) 1.016(2) 0.103(9) Uani 0.50 1 d PU A 1
O2W O 0.608(2) 2.054(2) -0.022(2) 0.102(8) Uani 0.50 1 d PU B 1
O3W O 0.741(2) 1.176(2) 0.861(2) 0.114(9) Uani 0.50 1 d PU A 2


_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 O25 1.690(7) . ?
Mo1 O1 1.938(7) . ?
Mo1 O5 1.956(7) . ?
Mo1 O36 2.003(7) . ?
Mo1 O35 2.076(7) . ?
Mo1 O19 2.436(6) . ?
Mo1 Mo2 2.5781(13) . ?
Mo2 O21 1.682(7) . ?
Mo2 O5 1.954(7) . ?
Mo2 O1 1.959(7) . ?
Mo2 O34 1.981(7) . ?
Mo2 O14 2.089(7) . ?
Mo2 O15 2.511(6) . ?
Mo3 O32 1.693(7) . ?
Mo3 O36 1.823(7) . ?
Mo3 O31 1.840(7) . ?
Mo3 O29 1.988(6) . ?
Mo3 O8 2.000(6) . ?
Mo3 Mo5 3.1627(13) . ?
Mo4 O26 1.675(7) . ?
Mo4 O2 1.950(6) . ?
Mo4 O10 1.971(7) . ?
Mo4 O31 2.019(7) . ?
Mo4 O35 2.079(7) . ?
Mo4 O19 2.518(6) . ?
Mo4 Mo6 2.5949(13) . ?
Mo5 O28 1.684(7) . ?
Mo5 O22 1.805(7) . ?
Mo5 O37 1.820(6) . ?
Mo5 O29 2.000(6) . ?
Mo5 O8 2.021(6) . ?
Mo6 O23 1.665(7) . ?
Mo6 O2 1.956(7) . ?
Mo6 O10 1.978(7) . ?
Mo6 O3 2.011(6) 2_686 ?
Mo6 O17 2.022(7) . ?
Mo6 O13 2.499(6) . ?
Mo7 O30 1.666(7) . ?
Mo7 O11 1.950(7) . ?
Mo7 O9 1.960(6) . ?
Mo7 O16 2.028(6) 2_786 ?
Mo7 O37 2.032(7) . ?
Mo7 Mo11 2.6229(13) . ?
Mo8 O39 1.685(7) . ?
Mo8 O17 1.806(6) . ?
Mo8 O24 1.836(7) . ?
Mo8 O27 1.965(7) . ?
Mo8 O7 2.022(6) . ?
Mo8 Mo10 3.1387(13) . ?
Mo9 O38 1.672(7) . ?
Mo9 O4 1.965(7) . ?
Mo9 O6 1.966(7) . ?
Mo9 O16 2.009(7) 2_786 ?
Mo9 O22 2.027(7) . ?
Mo9 O12 2.500(6) . ?
Mo9 Mo12 2.5984(13) . ?
Mo10 O40 1.692(7) . ?
Mo10 O33 1.819(7) . ?
Mo10 O34 1.839(7) . ?
Mo10 O27 1.969(7) . ?
Mo10 O7 2.002(6) . ?
Mo11 O18 1.680(7) . ?
Mo11 O9 1.965(7) . ?
Mo11 O11 1.965(6) . ?
Mo11 O24 2.009(7) . ?
Mo11 O3 2.014(6) 2_686 ?
Mo12 O20 1.664(7) . ?
Mo12 O4 1.941(7) . ?
Mo12 O6 1.961(7) . ?
Mo12 O33 1.997(7) . ?
Mo12 O14 2.085(7) . ?
Mo12 O15 2.514(6) . ?
P1 O12 1.543(7) . ?
P1 O13 1.553(7) . ?
P1 O15 1.563(7) . ?
P1 O19 1.568(7) . ?
Zn1 O3 1.955(6) . ?
Zn1 O8 1.959(7) . ?
Zn1 O9 1.970(7) . ?
Zn1 O2 1.984(7) . ?
Zn2 O16 1.944(6) . ?
Zn2 O7 1.950(6) . ?
Zn2 O11 1.975(7) . ?
Zn2 O4 2.002(7) . ?
Zn3 N2 2.000(10) . ?
Zn3 O10 2.015(7) . ?
Zn3 O5 2.044(7) . ?
Zn3 O27 2.136(7) . ?
Zn3 N1 2.251(9) . ?
Zn4 O6 2.017(7) . ?
Zn4 O29 2.026(6) . ?
Zn4 N5 2.045(8) . ?
Zn4 O1 2.185(7) . ?
Zn4 N4 2.257(9) . ?
Na1 O1W 2.32(3) . ?
Na1 O18 2.327(10) . ?
Na1 O20 2.435(10) 2_786 ?
Na1 O25 2.476(10) 1_556 ?
Na1 O31 2.553(10) 2_686 ?
Na1 O3W 2.84(3) . ?
O3 Mo6 2.011(6) 2_686 ?
O3 Mo11 2.014(6) 2_686 ?
O16 Mo9 2.009(7) 2_786 ?
O16 Mo7 2.028(6) 2_786 ?
O20 Na1 2.435(10) 2_786 ?
O25 Na1 2.476(10) 1_554 ?
O31 Na1 2.553(10) 2_686 ?
N1 C1 1.311(16) . ?
N1 C5 1.368(15) . ?
N2 C6 1.303(14) . ?
N2 C8 1.375(16) . ?
N3 C7 1.372(14) . ?
N3 C6 1.377(14) . ?
N3 H3B 0.8600 . ?
N4 C9 1.339(14) . ?
N4 C13 1.371(13) . ?
N5 C14 1.348(13) . ?
N5 C15 1.361(13) . ?
N6 C14 1.343(13) . ?
N6 C16 1.377(13) . ?
N6 H6A 0.8600 . ?
C1 C2 1.445(18) . ?
C1 H1A 0.9300 . ?
C2 C3 1.338(19) . ?
C2 H2A 0.9300 . ?
C3 C4 1.352(18) . ?
C3 H3A 0.9300 . ?
C4 C5 1.396(17) . ?
C4 H4A 0.9300 . ?
C5 C6 1.436(16) . ?
C7 C8 1.366(17) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.387(16) . ?
C9 H9A 0.9300 . ?
C10 C11 1.355(18) . ?
C10 H10A 0.9300 . ?
C11 C12 1.384(17) . ?
C11 H11A 0.9300 . ?
C12 C13 1.363(15) . ?
C12 H12A 0.9300 . ?
C13 C14 1.439(14) . ?
C15 C16 1.356(15) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O25 Mo1 O1 106.3(3) . . ?
O25 Mo1 O5 105.6(3) . . ?
O1 Mo1 O5 94.9(3) . . ?
O25 Mo1 O36 97.7(3) . . ?
O1 Mo1 O36 85.8(3) . . ?
O5 Mo1 O36 155.5(3) . . ?
O25 Mo1 O35 95.2(3) . . ?
O1 Mo1 O35 157.5(3) . . ?
O5 Mo1 O35 85.5(3) . . ?
O36 Mo1 O35 84.8(3) . . ?
O25 Mo1 O19 168.9(3) . . ?
O1 Mo1 O19 81.4(2) . . ?
O5 Mo1 O19 81.2(2) . . ?
O36 Mo1 O19 74.7(2) . . ?
O35 Mo1 O19 76.3(2) . . ?
O25 Mo1 Mo2 100.7(3) . . ?
O1 Mo1 Mo2 48.94(19) . . ?
O5 Mo1 Mo2 48.71(19) . . ?
O36 Mo1 Mo2 134.3(2) . . ?
O35 Mo1 Mo2 134.0(2) . . ?
O19 Mo1 Mo2 90.40(15) . . ?
O21 Mo2 O5 105.4(3) . . ?
O21 Mo2 O1 105.6(3) . . ?
O5 Mo2 O1 94.3(3) . . ?
O21 Mo2 O34 101.9(3) . . ?
O5 Mo2 O34 85.8(3) . . ?
O1 Mo2 O34 151.5(3) . . ?
O21 Mo2 O14 97.4(3) . . ?
O5 Mo2 O14 156.8(3) . . ?
O1 Mo2 O14 83.8(3) . . ?
O34 Mo2 O14 85.1(3) . . ?
O21 Mo2 O15 171.2(3) . . ?
O5 Mo2 O15 82.2(2) . . ?
O1 Mo2 O15 78.0(2) . . ?
O34 Mo2 O15 73.8(2) . . ?
O14 Mo2 O15 74.8(2) . . ?
O21 Mo2 Mo1 99.9(3) . . ?
O5 Mo2 Mo1 48.79(19) . . ?
O1 Mo2 Mo1 48.23(19) . . ?
O34 Mo2 Mo1 133.5(2) . . ?
O14 Mo2 Mo1 131.7(2) . . ?
O15 Mo2 Mo1 88.45(15) . . ?
O32 Mo3 O36 105.4(3) . . ?
O32 Mo3 O31 103.5(3) . . ?
O36 Mo3 O31 96.6(3) . . ?
O32 Mo3 O29 102.3(3) . . ?
O36 Mo3 O29 88.6(3) . . ?
O31 Mo3 O29 151.3(3) . . ?
O32 Mo3 O8 101.1(3) . . ?
O36 Mo3 O8 151.3(3) . . ?
O31 Mo3 O8 87.8(3) . . ?
O29 Mo3 O8 75.0(3) . . ?
O32 Mo3 Mo5 98.1(2) . . ?
O36 Mo3 Mo5 125.1(2) . . ?
O31 Mo3 Mo5 125.1(2) . . ?
O29 Mo3 Mo5 37.66(18) . . ?
O8 Mo3 Mo5 38.37(18) . . ?
O26 Mo4 O2 106.8(3) . . ?
O26 Mo4 O10 106.9(3) . . ?
O2 Mo4 O10 94.2(3) . . ?
O26 Mo4 O31 99.6(3) . . ?
O2 Mo4 O31 84.5(3) . . ?
O10 Mo4 O31 152.5(3) . . ?
O26 Mo4 O35 96.8(3) . . ?
O2 Mo4 O35 155.2(3) . . ?
O10 Mo4 O35 85.9(3) . . ?
O31 Mo4 O35 84.2(3) . . ?
O26 Mo4 O19 169.3(3) . . ?
O2 Mo4 O19 81.2(2) . . ?
O10 Mo4 O19 78.9(2) . . ?
O31 Mo4 O19 73.7(2) . . ?
O35 Mo4 O19 74.5(2) . . ?
O26 Mo4 Mo6 100.9(2) . . ?
O2 Mo4 Mo6 48.5(2) . . ?
O10 Mo4 Mo6 49.03(19) . . ?
O31 Mo4 Mo6 132.35(19) . . ?
O35 Mo4 Mo6 134.6(2) . . ?
O19 Mo4 Mo6 89.64(15) . . ?
O28 Mo5 O22 104.5(3) . . ?
O28 Mo5 O37 103.3(3) . . ?
O22 Mo5 O37 97.3(3) . . ?
O28 Mo5 O29 103.3(3) . . ?
O22 Mo5 O29 89.0(3) . . ?
O37 Mo5 O29 150.1(3) . . ?
O28 Mo5 O8 102.0(3) . . ?
O22 Mo5 O8 151.3(3) . . ?
O37 Mo5 O8 87.1(3) . . ?
O29 Mo5 O8 74.3(3) . . ?
O28 Mo5 Mo3 99.4(2) . . ?
O22 Mo5 Mo3 125.4(2) . . ?
O37 Mo5 Mo3 123.9(2) . . ?
O29 Mo5 Mo3 37.39(18) . . ?
O8 Mo5 Mo3 37.89(18) . . ?
O23 Mo6 O2 106.1(3) . . ?
O23 Mo6 O10 105.1(3) . . ?
O2 Mo6 O10 93.8(3) . . ?
O23 Mo6 O3 98.6(3) . 2_686 ?
O2 Mo6 O3 85.1(3) . 2_686 ?
O10 Mo6 O3 155.5(3) . 2_686 ?
O23 Mo6 O17 100.1(3) . . ?
O2 Mo6 O17 153.6(3) . . ?
O10 Mo6 O17 83.0(3) . . ?
O3 Mo6 O17 87.2(3) 2_686 . ?
O23 Mo6 O13 172.3(3) . . ?
O2 Mo6 O13 79.0(2) . . ?
O10 Mo6 O13 80.1(2) . . ?
O3 Mo6 O13 75.7(2) 2_686 . ?
O17 Mo6 O13 74.6(2) . . ?
O23 Mo6 Mo4 99.0(2) . . ?
O2 Mo6 Mo4 48.26(19) . . ?
O10 Mo6 Mo4 48.80(19) . . ?
O3 Mo6 Mo4 133.16(19) 2_686 . ?
O17 Mo6 Mo4 131.31(19) . . ?
O13 Mo6 Mo4 88.79(15) . . ?
O30 Mo7 O11 107.3(3) . . ?
O30 Mo7 O9 106.3(3) . . ?
O11 Mo7 O9 93.2(3) . . ?
O30 Mo7 O16 98.4(3) . 2_786 ?
O11 Mo7 O16 85.9(3) . 2_786 ?
O9 Mo7 O16 154.3(3) . 2_786 ?
O30 Mo7 O37 99.9(3) . . ?
O11 Mo7 O37 152.6(3) . . ?
O9 Mo7 O37 82.7(3) . . ?
O16 Mo7 O37 86.3(3) 2_786 . ?
O30 Mo7 Mo11 101.0(2) . . ?
O11 Mo7 Mo11 48.18(19) . . ?
O9 Mo7 Mo11 48.1(2) . . ?
O16 Mo7 Mo11 133.7(2) 2_786 . ?
O37 Mo7 Mo11 130.26(19) . . ?
O39 Mo8 O17 103.4(3) . . ?
O39 Mo8 O24 105.9(3) . . ?
O17 Mo8 O24 97.3(3) . . ?
O39 Mo8 O27 103.0(3) . . ?
O17 Mo8 O27 88.4(3) . . ?
O24 Mo8 O27 148.3(3) . . ?
O39 Mo8 O7 101.4(3) . . ?
O17 Mo8 O7 152.3(3) . . ?
O24 Mo8 O7 87.5(3) . . ?
O27 Mo8 O7 74.2(3) . . ?
O39 Mo8 Mo10 97.6(3) . . ?
O17 Mo8 Mo10 125.0(2) . . ?
O24 Mo8 Mo10 124.7(2) . . ?
O27 Mo8 Mo10 37.12(19) . . ?
O7 Mo8 Mo10 38.51(18) . . ?
O38 Mo9 O4 105.7(3) . . ?
O38 Mo9 O6 104.3(3) . . ?
O4 Mo9 O6 93.5(3) . . ?
O38 Mo9 O16 99.1(3) . 2_786 ?
O4 Mo9 O16 86.3(3) . 2_786 ?
O6 Mo9 O16 155.6(3) . 2_786 ?
O38 Mo9 O22 99.0(3) . . ?
O4 Mo9 O22 155.0(3) . . ?
O6 Mo9 O22 83.6(3) . . ?
O16 Mo9 O22 86.4(3) 2_786 . ?
O38 Mo9 O12 171.8(3) . . ?
O4 Mo9 O12 81.1(2) . . ?
O6 Mo9 O12 79.3(2) . . ?
O16 Mo9 O12 76.5(2) 2_786 . ?
O22 Mo9 O12 73.9(2) . . ?
O38 Mo9 Mo12 98.7(3) . . ?
O4 Mo9 Mo12 47.90(19) . . ?
O6 Mo9 Mo12 48.5(2) . . ?
O16 Mo9 Mo12 133.9(2) 2_786 . ?
O22 Mo9 Mo12 131.66(19) . . ?
O12 Mo9 Mo12 89.18(16) . . ?
O40 Mo10 O33 104.1(3) . . ?
O40 Mo10 O34 103.4(3) . . ?
O33 Mo10 O34 96.9(3) . . ?
O40 Mo10 O27 104.0(3) . . ?
O33 Mo10 O27 149.5(3) . . ?
O34 Mo10 O27 88.1(3) . . ?
O40 Mo10 O7 100.3(3) . . ?
O33 Mo10 O7 88.7(3) . . ?
O34 Mo10 O7 153.4(3) . . ?
O27 Mo10 O7 74.6(3) . . ?
O40 Mo10 Mo8 97.6(2) . . ?
O33 Mo10 Mo8 126.4(2) . . ?
O34 Mo10 Mo8 124.8(2) . . ?
O27 Mo10 Mo8 37.04(19) . . ?
O7 Mo10 Mo8 38.96(18) . . ?
O18 Mo11 O9 106.2(3) . . ?
O18 Mo11 O11 105.3(3) . . ?
O9 Mo11 O11 92.6(3) . . ?
O18 Mo11 O24 100.0(3) . . ?
O9 Mo11 O24 153.6(3) . . ?
O11 Mo11 O24 84.0(3) . . ?
O18 Mo11 O3 99.1(3) . 2_686 ?
O9 Mo11 O3 86.2(3) . 2_686 ?
O11 Mo11 O3 154.9(3) . 2_686 ?
O24 Mo11 O3 86.1(3) . 2_686 ?
O18 Mo11 Mo7 99.3(3) . . ?
O9 Mo11 Mo7 47.98(19) . . ?
O11 Mo11 Mo7 47.7(2) . . ?
O24 Mo11 Mo7 131.21(19) . . ?
O3 Mo11 Mo7 133.78(19) 2_686 . ?
O20 Mo12 O4 106.0(3) . . ?
O20 Mo12 O6 105.5(3) . . ?
O4 Mo12 O6 94.4(3) . . ?
O20 Mo12 O33 102.1(3) . . ?
O4 Mo12 O33 83.3(3) . . ?
O6 Mo12 O33 151.8(3) . . ?
O20 Mo12 O14 97.5(3) . . ?
O4 Mo12 O14 155.3(3) . . ?
O6 Mo12 O14 86.4(3) . . ?
O33 Mo12 O14 84.4(3) . . ?
O20 Mo12 O15 170.9(3) . . ?
O4 Mo12 O15 81.1(2) . . ?
O6 Mo12 O15 79.2(2) . . ?
O33 Mo12 O15 72.7(2) . . ?
O14 Mo12 O15 74.8(2) . . ?
O20 Mo12 Mo9 99.8(3) . . ?
O4 Mo12 Mo9 48.71(19) . . ?
O6 Mo12 Mo9 48.7(2) . . ?
O33 Mo12 Mo9 131.17(19) . . ?
O14 Mo12 Mo9 134.7(2) . . ?
O15 Mo12 Mo9 89.09(15) . . ?
O12 P1 O13 108.8(4) . . ?
O12 P1 O15 108.6(4) . . ?
O13 P1 O15 111.7(4) . . ?
O12 P1 O19 111.8(4) . . ?
O13 P1 O19 108.2(4) . . ?
O15 P1 O19 107.9(4) . . ?
O3 Zn1 O8 121.1(3) . . ?
O3 Zn1 O9 110.0(3) . . ?
O8 Zn1 O9 108.3(3) . . ?
O3 Zn1 O2 110.6(3) . . ?
O8 Zn1 O2 107.6(3) . . ?
O9 Zn1 O2 96.2(3) . . ?
O16 Zn2 O7 120.4(3) . . ?
O16 Zn2 O11 110.7(3) . . ?
O7 Zn2 O11 107.5(3) . . ?
O16 Zn2 O4 111.5(3) . . ?
O7 Zn2 O4 106.8(3) . . ?
O11 Zn2 O4 97.3(3) . . ?
N2 Zn3 O10 142.3(4) . . ?
N2 Zn3 O5 125.0(4) . . ?
O10 Zn3 O5 92.5(3) . . ?
N2 Zn3 O27 82.5(3) . . ?
O10 Zn3 O27 97.9(3) . . ?
O5 Zn3 O27 98.5(3) . . ?
N2 Zn3 N1 76.7(4) . . ?
O10 Zn3 N1 94.0(3) . . ?
O5 Zn3 N1 99.7(3) . . ?
O27 Zn3 N1 157.7(3) . . ?
O6 Zn4 O29 103.6(3) . . ?
O6 Zn4 N5 146.3(3) . . ?
O29 Zn4 N5 110.1(3) . . ?
O6 Zn4 O1 88.9(3) . . ?
O29 Zn4 O1 99.5(3) . . ?
N5 Zn4 O1 85.4(3) . . ?
O6 Zn4 N4 92.1(3) . . ?
O29 Zn4 N4 108.3(3) . . ?
N5 Zn4 N4 77.8(3) . . ?
O1 Zn4 N4 151.1(3) . . ?
O1W Na1 O18 136.3(8) . . ?
O1W Na1 O20 123.8(7) . 2_786 ?
O18 Na1 O20 81.9(3) . 2_786 ?
O1W Na1 O25 83.6(7) . 1_556 ?
O18 Na1 O25 137.5(5) . 1_556 ?
O20 Na1 O25 85.4(3) 2_786 1_556 ?
O1W Na1 O31 106.1(7) . 2_686 ?
O18 Na1 O31 76.1(3) . 2_686 ?
O20 Na1 O31 125.3(4) 2_786 2_686 ?
O25 Na1 O31 78.7(3) 1_556 2_686 ?
O1W Na1 O3W 61.0(9) . . ?
O18 Na1 O3W 76.5(6) . . ?
O20 Na1 O3W 115.1(6) 2_786 . ?
O25 Na1 O3W 144.5(7) 1_556 . ?
O31 Na1 O3W 107.5(6) 2_686 . ?
Mo1 O1 Mo2 82.8(3) . . ?
Mo1 O1 Zn4 130.0(3) . . ?
Mo2 O1 Zn4 143.2(3) . . ?
Mo4 O2 Mo6 83.3(3) . . ?
Mo4 O2 Zn1 130.3(4) . . ?
Mo6 O2 Zn1 140.2(4) . . ?
Zn1 O3 Mo6 115.9(3) . 2_686 ?
Zn1 O3 Mo11 114.5(3) . 2_686 ?
Mo6 O3 Mo11 120.8(3) 2_686 2_686 ?
Mo12 O4 Mo9 83.4(3) . . ?
Mo12 O4 Zn2 131.9(4) . . ?
Mo9 O4 Zn2 137.4(4) . . ?
Mo2 O5 Mo1 82.5(3) . . ?
Mo2 O5 Zn3 131.6(3) . . ?
Mo1 O5 Zn3 141.1(3) . . ?
Mo12 O6 Mo9 82.8(3) . . ?
Mo12 O6 Zn4 144.3(4) . . ?
Mo9 O6 Zn4 130.1(3) . . ?
Zn2 O7 Mo10 125.5(3) . . ?
Zn2 O7 Mo8 125.7(3) . . ?
Mo10 O7 Mo8 102.5(3) . . ?
Zn1 O8 Mo3 126.1(3) . . ?
Zn1 O8 Mo5 124.7(3) . . ?
Mo3 O8 Mo5 103.7(3) . . ?
Mo7 O9 Mo11 83.9(3) . . ?
Mo7 O9 Zn1 130.7(4) . . ?
Mo11 O9 Zn1 139.1(3) . . ?
Mo4 O10 Mo6 82.2(3) . . ?
Mo4 O10 Zn3 141.7(4) . . ?
Mo6 O10 Zn3 133.2(3) . . ?
Mo7 O11 Mo11 84.1(3) . . ?
Mo7 O11 Zn2 139.6(4) . . ?
Mo11 O11 Zn2 130.5(4) . . ?
P1 O12 Mo9 127.1(4) . . ?
P1 O13 Mo6 127.7(3) . . ?
Mo12 O14 Mo2 119.0(3) . . ?
P1 O15 Mo2 125.9(4) . . ?
P1 O15 Mo12 126.0(3) . . ?
Mo2 O15 Mo12 91.4(2) . . ?
Zn2 O16 Mo9 116.4(3) . 2_786 ?
Zn2 O16 Mo7 113.6(3) . 2_786 ?
Mo9 O16 Mo7 120.7(3) 2_786 2_786 ?
Mo8 O17 Mo6 125.4(3) . . ?
Mo11 O18 Na1 164.1(5) . . ?
P1 O19 Mo1 127.2(3) . . ?
P1 O19 Mo4 125.6(3) . . ?
Mo1 O19 Mo4 91.6(2) . . ?
Mo12 O20 Na1 155.4(5) . 2_786 ?
Mo5 O22 Mo9 125.9(3) . . ?
Mo8 O24 Mo11 125.9(3) . . ?
Mo1 O25 Na1 149.4(4) . 1_554 ?
Mo8 O27 Mo10 105.8(3) . . ?
Mo8 O27 Zn3 125.9(3) . . ?
Mo10 O27 Zn3 127.4(3) . . ?
Mo3 O29 Mo5 104.9(3) . . ?
Mo3 O29 Zn4 129.0(3) . . ?
Mo5 O29 Zn4 123.2(3) . . ?
Mo3 O31 Mo4 126.6(3) . . ?
Mo3 O31 Na1 121.8(4) . 2_686 ?
Mo4 O31 Na1 110.4(3) . 2_686 ?
Mo10 O33 Mo12 127.2(3) . . ?
Mo10 O34 Mo2 126.0(4) . . ?
Mo1 O35 Mo4 117.5(3) . . ?
Mo3 O36 Mo1 126.1(3) . . ?
Mo5 O37 Mo7 127.0(4) . . ?
C1 N1 C5 118.1(11) . . ?
C1 N1 Zn3 129.6(9) . . ?
C5 N1 Zn3 112.0(8) . . ?
C6 N2 C8 105.8(11) . . ?
C6 N2 Zn3 117.2(8) . . ?
C8 N2 Zn3 137.0(9) . . ?
C7 N3 C6 106.0(10) . . ?
C7 N3 H3B 127.0 . . ?
C6 N3 H3B 127.0 . . ?
C9 N4 C13 118.1(10) . . ?
C9 N4 Zn4 130.1(8) . . ?
C13 N4 Zn4 111.4(7) . . ?
C14 N5 C15 105.9(9) . . ?
C14 N5 Zn4 114.2(7) . . ?
C15 N5 Zn4 138.8(7) . . ?
C14 N6 C16 108.4(9) . . ?
C14 N6 H6A 125.8 . . ?
C16 N6 H6A 125.8 . . ?
N1 C1 C2 121.2(13) . . ?
N1 C1 H1A 119.4 . . ?
C2 C1 H1A 119.4 . . ?
C3 C2 C1 120.9(14) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 116.9(15) . . ?
C2 C3 H3A 121.6 . . ?
C4 C3 H3A 121.6 . . ?
C3 C4 C5 122.4(13) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
N1 C5 C4 120.4(11) . . ?
N1 C5 C6 111.5(10) . . ?
C4 C5 C6 128.1(12) . . ?
N2 C6 N3 111.9(11) . . ?
N2 C6 C5 122.3(11) . . ?
N3 C6 C5 125.8(10) . . ?
C8 C7 N3 106.4(11) . . ?
C8 C7 H7A 126.8 . . ?
N3 C7 H7A 126.8 . . ?
C7 C8 N2 109.9(12) . . ?
C7 C8 H8A 125.1 . . ?
N2 C8 H8A 125.1 . . ?
N4 C9 C10 122.4(12) . . ?
N4 C9 H9A 118.8 . . ?
C10 C9 H9A 118.8 . . ?
C11 C10 C9 118.8(12) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 119.7(12) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 119.5(12) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 N4 121.4(10) . . ?
C12 C13 C14 125.2(11) . . ?
N4 C13 C14 113.3(9) . . ?
N6 C14 N5 109.7(9) . . ?
N6 C14 C13 128.2(10) . . ?
N5 C14 C13 122.1(9) . . ?
C16 C15 N5 110.5(10) . . ?
C16 C15 H15A 124.7 . . ?
N5 C15 H15A 124.7 . . ?
C15 C16 N6 105.4(10) . . ?
C15 C16 H16A 127.3 . . ?
N6 C16 H16A 127.3 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.284
_database_code_depnum_ccdc_archive 'CCDC 1026149'
#######################################################################
#
#                 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_aa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H25 Mo12 N9 O42 P Zn4'
_chemical_formula_weight         2555.26

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'
Zn Zn 0.2839 1.4301 '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'
P P 0.1023 0.0942 '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)/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                   13.571(3)
_cell_length_b                   23.527(4)
_cell_length_c                   18.041(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.486(2)
_cell_angle_gamma                90.00
_cell_volume                     5523.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5247
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.40

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4828
_exptl_absorpt_coefficient_mu    4.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5351
_exptl_absorpt_correction_T_max  0.6162
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38125
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10197
_reflns_number_gt                6632
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0454P)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    'riding model'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10197
_refine_ls_number_parameters     829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.16898(6) 0.51068(4) 0.92067(5) 0.0189(2) Uani 1 1 d . . .
Mo2 Mo 0.03297(6) 0.51098(4) 0.78489(5) 0.0194(2) Uani 1 1 d . . .
Mo3 Mo -0.16573(6) 0.41344(4) 0.72883(5) 0.0200(2) Uani 1 1 d . . .
Mo4 Mo 0.00811(6) 0.33011(4) 1.02827(5) 0.0193(2) Uani 1 1 d . . .
Mo5 Mo 0.35349(6) 0.40869(4) 0.97827(5) 0.0210(2) Uani 1 1 d . . .
Mo6 Mo 0.17329(6) 0.31910(4) 0.68918(5) 0.0211(2) Uani 1 1 d . . .
Mo7 Mo -0.18058(6) 0.32166(4) 0.85357(5) 0.0199(2) Uani 1 1 d . . .
Mo8 Mo 0.03491(6) 0.39764(4) 0.65172(5) 0.0202(2) Uani 1 1 d . . .
Mo9 Mo 0.15488(6) 0.40609(4) 1.05939(5) 0.0189(2) Uani 1 1 d . . .
Mo10 Mo 0.35874(6) 0.31044(4) 0.86189(5) 0.0220(2) Uani 1 1 d . . .
Mo11 Mo 0.01094(6) 0.22162(4) 0.89129(5) 0.0210(2) Uani 1 1 d . . .
Mo12 Mo 0.15893(6) 0.21606(4) 0.82853(5) 0.0212(2) Uani 1 1 d . . .
Zn1 Zn -0.08740(8) 0.45788(5) 0.92447(6) 0.0195(3) Uani 1 1 d . . .
Zn2 Zn -0.09821(8) 0.26985(5) 0.69230(6) 0.0247(3) Uani 1 1 d . . .
Zn3 Zn 0.27402(8) 0.27174(5) 1.02763(6) 0.0254(3) Uani 1 1 d . . .
Zn4 Zn 0.28672(8) 0.45293(5) 0.77823(6) 0.0241(3) Uani 1 1 d . . .
P1 P 0.09203(17) 0.36262(10) 0.85520(14) 0.0152(5) Uani 1 1 d . . .
O1 O 0.0188(4) 0.4991(3) 0.8880(4) 0.0223(15) Uani 1 1 d . . .
O2 O 0.0066(4) 0.4107(3) 1.0064(3) 0.0214(15) Uani 1 1 d . . .
O3 O 0.1621(4) 0.4888(3) 1.0281(3) 0.0196(15) Uani 1 1 d . . .
O4 O 0.0233(4) 0.3163(3) 0.6692(3) 0.0202(15) Uani 1 1 d . . .
O5 O -0.1603(4) 0.4061(3) 0.8420(3) 0.0182(14) Uani 1 1 d . . .
O6 O 0.1593(4) 0.2323(3) 0.9343(3) 0.0233(16) Uani 1 1 d . . .
O7 O 0.1571(4) 0.3228(3) 1.0462(3) 0.0219(15) Uani 1 1 d . . .
O8 O 0.1835(4) 0.4009(3) 0.7048(3) 0.0194(15) Uani 1 1 d . . .
O9 O 0.1812(4) 0.4948(3) 0.8159(3) 0.0211(15) Uani 1 1 d . . .
O10 O 0.1604(4) 0.3211(3) 0.8218(3) 0.0189(15) Uani 1 1 d . . .
O11 O 0.0197(4) 0.3260(3) 0.8898(3) 0.0190(15) Uani 1 1 d . . .
O12 O -0.1588(4) 0.3306(3) 0.7490(3) 0.0226(15) Uani 1 1 d . . .
O13 O 0.1582(4) 0.4015(3) 0.9199(3) 0.0199(15) Uani 1 1 d . . .
O14 O -0.3100(4) 0.3145(3) 0.8302(4) 0.0262(16) Uani 1 1 d . . .
O15 O 0.3403(4) 0.3932(3) 0.8673(3) 0.0214(15) Uani 1 1 d . . .
O16 O 0.0303(4) 0.4014(3) 0.7875(3) 0.0224(15) Uani 1 1 d . . .
O17 O -0.0091(5) 0.3216(3) 1.1164(4) 0.0283(17) Uani 1 1 d . . .
O18 O 0.0121(4) 0.2318(3) 0.7840(3) 0.0204(15) Uani 1 1 d . . .
O19 O 0.4891(5) 0.3012(3) 0.8853(4) 0.0342(18) Uani 1 1 d . . .
O20 O 0.0257(5) 0.4053(3) 0.5571(3) 0.0264(16) Uani 1 1 d . . .
O21 O 0.3379(4) 0.3233(3) 0.9647(3) 0.0224(15) Uani 1 1 d . . .
O22 O 0.1689(5) 0.4149(3) 1.1539(4) 0.0284(17) Uani 1 1 d . . .
O23 O -0.1150(4) 0.4014(3) 0.6471(3) 0.0215(15) Uani 1 1 d . . .
O24 O -0.1165(4) 0.4859(3) 0.7504(3) 0.0214(15) Uani 1 1 d . . .
O25 O 0.0359(4) 0.4836(3) 0.6757(3) 0.0230(15) Uani 1 1 d . . .
O26 O 0.3133(4) 0.4816(3) 0.9533(4) 0.0242(16) Uani 1 1 d . . .
O27 O 0.1885(5) 0.3066(3) 0.6014(4) 0.0305(17) Uani 1 1 d . . .
O28 O -0.2916(5) 0.4247(3) 0.6865(4) 0.0315(18) Uani 1 1 d . . .
O29 O 0.0055(5) 0.2445(3) 1.0011(4) 0.0257(16) Uani 1 1 d . . .
O30 O 0.3037(4) 0.4020(3) 1.0614(4) 0.0225(15) Uani 1 1 d . . .
O31 O 0.0214(5) 0.5800(3) 0.7676(4) 0.0322(17) Uani 1 1 d . . .
O32 O 0.1689(5) 0.2337(3) 0.7180(4) 0.0247(16) Uani 1 1 d . . .
O33 O 0.3189(4) 0.3175(3) 0.7555(3) 0.0245(16) Uani 1 1 d . . .
O34 O 0.4816(5) 0.4143(3) 1.0168(4) 0.0305(17) Uani 1 1 d . . .
O35 O -0.1373(4) 0.3319(3) 0.9585(4) 0.0245(16) Uani 1 1 d . . .
O36 O 0.1881(5) 0.5802(3) 0.9336(4) 0.0305(17) Uani 1 1 d . . .
O37 O -0.1353(4) 0.2491(3) 0.8542(4) 0.0250(16) Uani 1 1 d . . .
O39 O 0.1723(5) 0.1453(3) 0.8261(4) 0.0308(17) Uani 1 1 d . . .
O40 O 0.3070(4) 0.2380(3) 0.8633(4) 0.0273(16) Uani 1 1 d . . .
N1 N -0.1912(6) 0.2801(4) 0.5784(4) 0.029(2) Uani 1 1 d . . .
N2 N -0.2039(6) 0.2007(4) 0.6817(5) 0.032(2) Uani 1 1 d . . .
N3 N -0.3268(8) 0.2530(4) 0.4871(5) 0.052(3) Uani 1 1 d . . .
H3B H -0.3819 0.2349 0.4636 0.063 Uiso 1 1 calc R . .
N4 N 0.3672(6) 0.1950(4) 1.0451(5) 0.034(2) Uani 1 1 d . . .
N5 N 0.5055(7) 0.2558(4) 1.2335(5) 0.042(3) Uani 1 1 d . . .
H5A H 0.5553 0.2349 1.2596 0.050 Uiso 1 1 calc R . .
N6 N 0.3744(6) 0.2847(4) 1.1383(5) 0.028(2) Uani 1 1 d . . .
N7 N 0.2950(7) 0.5018(4) 0.6655(5) 0.043(3) Uani 1 1 d . . .
N8 N 0.5684(6) 0.5104(4) 0.7637(6) 0.045(3) Uani 1 1 d . . .
H8B H 0.6046 0.5262 0.7373 0.055 Uiso 1 1 calc R . .
N9 N 0.4356(6) 0.4767(4) 0.7982(5) 0.041(3) Uani 1 1 d . . .
C1 C -0.2063(9) 0.1592(5) 0.7313(7) 0.040(3) Uani 1 1 d . . .
H1A H -0.1521 0.1560 0.7763 0.048 Uiso 1 1 calc R . .
C2 C -0.2858(9) 0.1210(5) 0.7186(8) 0.049(3) Uani 1 1 d . . .
H2A H -0.2848 0.0921 0.7540 0.059 Uiso 1 1 calc R . .
C3 C -0.3629(12) 0.1256(7) 0.6564(8) 0.078(5) Uani 1 1 d . . .
H3A H -0.4188 0.1012 0.6493 0.094 Uiso 1 1 calc R . .
C4 C -0.3631(9) 0.1643(6) 0.6032(7) 0.056(4) Uani 1 1 d . . .
H4A H -0.4167 0.1662 0.5577 0.067 Uiso 1 1 calc R . .
C5 C -0.2818(8) 0.2018(5) 0.6170(6) 0.035(3) Uani 1 1 d . . .
C6 C -0.2682(8) 0.2445(5) 0.5607(6) 0.034(3) Uani 1 1 d . . .
C7 C -0.2790(9) 0.2980(5) 0.4562(6) 0.043(3) Uani 1 1 d . . .
H7A H -0.2997 0.3136 0.4068 0.052 Uiso 1 1 calc R . .
C8 C -0.1970(8) 0.3124(5) 0.5154(7) 0.044(3) Uani 1 1 d . . .
H8A H -0.1505 0.3409 0.5132 0.053 Uiso 1 1 calc R . .
C9 C 0.3557(9) 0.1474(5) 1.0010(7) 0.045(3) Uani 1 1 d . . .
H9A H 0.3049 0.1472 0.9538 0.054 Uiso 1 1 calc R . .
C10 C 0.4144(10) 0.1003(6) 1.0220(8) 0.054(4) Uani 1 1 d . . .
H10A H 0.4039 0.0690 0.9893 0.065 Uiso 1 1 calc R . .
C11 C 0.4890(9) 0.0988(6) 1.0912(8) 0.052(3) Uani 1 1 d . . .
H11A H 0.5296 0.0666 1.1060 0.063 Uiso 1 1 calc R . .
C12 C 0.5033(8) 0.1462(5) 1.1393(8) 0.054(4) Uani 1 1 d . . .
H12A H 0.5529 0.1464 1.1870 0.065 Uiso 1 1 calc R . .
O38 O -0.0109(5) 0.1525(3) 0.8997(4) 0.0284(17) Uani 1 1 d . . .
C13 C 0.4409(8) 0.1933(5) 1.1135(6) 0.035(3) Uani 1 1 d . . .
C14 C 0.4439(8) 0.2444(5) 1.1623(6) 0.030(3) Uani 1 1 d . . .
C15 C 0.3934(8) 0.3241(6) 1.1978(6) 0.046(3) Uani 1 1 d . . .
H15A H 0.3565 0.3574 1.1976 0.055 Uiso 1 1 calc R . .
C16 C 0.4751(9) 0.3062(5) 1.2572(6) 0.046(3) Uani 1 1 d . . .
H16A H 0.5038 0.3247 1.3039 0.055 Uiso 1 1 calc R . .
C17 C 0.2211(9) 0.5140(6) 0.5991(7) 0.054(4) Uani 1 1 d . . .
H17A H 0.1534 0.5041 0.5952 0.064 Uiso 1 1 calc R . .
C18 C 0.2423(10) 0.5405(6) 0.5376(8) 0.059(4) Uani 1 1 d . . .
H18A H 0.1894 0.5474 0.4928 0.070 Uiso 1 1 calc R . .
C19 C 0.3414(10) 0.5571(5) 0.5416(8) 0.054(4) Uani 1 1 d . . .
H19A H 0.3567 0.5749 0.5001 0.065 Uiso 1 1 calc R . .
C20 C 0.4189(9) 0.5459(5) 0.6113(7) 0.047(3) Uani 1 1 d . . .
H20A H 0.4865 0.5572 0.6177 0.057 Uiso 1 1 calc R . .
C21 C 0.3913(8) 0.5179(5) 0.6691(6) 0.036(3) Uani 1 1 d . . .
C22 C 0.4649(8) 0.5033(5) 0.7415(6) 0.034(3) Uani 1 1 d . . .
C23 C 0.5245(9) 0.4675(6) 0.8579(7) 0.056(4) Uani 1 1 d . . .
H23A H 0.5284 0.4503 0.9051 0.067 Uiso 1 1 calc R . .
C24 C 0.6039(8) 0.4877(6) 0.8355(7) 0.052(4) Uani 1 1 d . . .
H24A H 0.6724 0.4865 0.8646 0.062 Uiso 1 1 calc R . .
O1W O -0.1067(6) 0.5493(3) 0.5799(4) 0.048(2) Uani 1 1 d . . .
O2W O 0.6907(6) 0.5535(3) 0.6757(5) 0.051(2) 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 O36 1.661(7) . ?
Mo1 O1 1.973(6) . ?
Mo1 O9 1.980(6) . ?
Mo1 O26 1.998(6) . ?
Mo1 O3 2.033(6) . ?
Mo1 Mo2 2.6157(11) . ?
Mo2 O31 1.653(7) . ?
Mo2 O1 1.944(6) . ?
Mo2 O9 1.966(6) . ?
Mo2 O24 2.032(6) . ?
Mo2 O25 2.084(6) . ?
Mo3 O28 1.683(6) . ?
Mo3 O23 1.817(6) . ?
Mo3 O24 1.833(6) . ?
Mo3 O12 1.980(6) . ?
Mo3 O5 2.030(6) . ?
Mo3 Mo7 3.1662(12) . ?
Mo4 O17 1.682(6) . ?
Mo4 O2 1.937(6) . ?
Mo4 O7 1.962(6) . ?
Mo4 O35 2.018(6) . ?
Mo4 O29 2.070(7) . ?
Mo4 Mo9 2.6159(12) . ?
Mo5 O34 1.684(6) . ?
Mo5 O30 1.818(6) . ?
Mo5 O26 1.819(6) . ?
Mo5 O15 1.992(6) . ?
Mo5 O21 2.027(7) . ?
Mo5 Mo10 3.1373(13) . ?
Mo6 O27 1.681(6) . ?
Mo6 O8 1.944(6) . ?
Mo6 O4 1.965(6) . ?
Mo6 O33 1.999(6) . ?
Mo6 O32 2.080(7) . ?
Mo6 O10 2.448(6) . ?
Mo6 Mo8 2.5840(12) . ?
Mo7 O14 1.695(6) . ?
Mo7 O37 1.814(6) . ?
Mo7 O35 1.831(6) . ?
Mo7 O12 2.001(6) . ?
Mo7 O5 2.025(6) . ?
Mo8 O20 1.685(6) . ?
Mo8 O4 1.953(6) . ?
Mo8 O8 1.973(6) . ?
Mo8 O23 2.015(6) . ?
Mo8 O25 2.068(6) . ?
Mo8 O16 2.470(6) . ?
Mo9 O22 1.674(6) . ?
Mo9 O2 1.970(6) . ?
Mo9 O7 1.976(6) . ?
Mo9 O30 2.012(6) . ?
Mo9 O3 2.036(6) . ?
Mo10 O19 1.712(6) . ?
Mo10 O40 1.845(7) . ?
Mo10 O33 1.848(6) . ?
Mo10 O15 1.969(6) . ?
Mo10 O21 1.978(6) . ?
Mo11 O38 1.669(7) . ?
Mo11 O18 1.956(6) . ?
Mo11 O6 1.958(6) . ?
Mo11 O37 2.012(6) . ?
Mo11 O29 2.075(6) . ?
Mo11 O11 2.459(6) . ?
Mo11 Mo12 2.5736(12) . ?
Mo12 O39 1.677(7) . ?
Mo12 O6 1.945(6) . ?
Mo12 O18 1.961(6) . ?
Mo12 O40 1.996(6) . ?
Mo12 O32 2.079(6) . ?
Mo12 O10 2.475(6) . ?
Zn1 O3 1.956(6) 3_567 ?
Zn1 O5 1.959(6) . ?
Zn1 O2 1.993(6) . ?
Zn1 O1 1.997(6) . ?
Zn2 O12 2.060(6) . ?
Zn2 O18 2.090(6) . ?
Zn2 N1 2.098(8) . ?
Zn2 O4 2.117(6) . ?
Zn2 N2 2.141(9) . ?
Zn3 O21 2.018(6) . ?
Zn3 O7 2.091(6) . ?
Zn3 N6 2.095(8) . ?
Zn3 O6 2.152(6) . ?
Zn3 N4 2.176(9) . ?
Zn4 O9 2.009(6) . ?
Zn4 N9 2.028(8) . ?
Zn4 O8 2.041(6) . ?
Zn4 O15 2.103(6) . ?
Zn4 N7 2.366(9) . ?
P1 O13 1.553(6) . ?
P1 O16 1.562(6) . ?
P1 O11 1.563(6) . ?
P1 O10 1.579(6) . ?
O3 Zn1 1.956(6) 3_567 ?
N1 C6 1.305(12) . ?
N1 C8 1.350(14) . ?
N2 C1 1.331(14) . ?
N2 C5 1.334(13) . ?
N3 C6 1.354(13) . ?
N3 C7 1.436(14) . ?
N3 H3B 0.8600 . ?
N4 C13 1.351(13) . ?
N4 C9 1.357(14) . ?
N5 C14 1.346(12) . ?
N5 C16 1.364(14) . ?
N5 H5A 0.8600 . ?
N6 C14 1.321(12) . ?
N6 C15 1.386(14) . ?
N7 C21 1.345(12) . ?
N7 C17 1.357(14) . ?
N8 C24 1.357(14) . ?
N8 C22 1.357(12) . ?
N8 H8B 0.8600 . ?
N9 C22 1.351(13) . ?
N9 C23 1.388(13) . ?
C1 C2 1.374(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.304(17) . ?
C2 H2A 0.9300 . ?
C3 C4 1.322(18) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(14) . ?
C4 H4A 0.9300 . ?
C5 C6 1.478(15) . ?
C7 C8 1.349(15) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.354(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.367(16) . ?
C10 H10A 0.9300 . ?
C11 C12 1.391(17) . ?
C11 H11A 0.9300 . ?
C12 C13 1.394(15) . ?
C12 H12A 0.9300 . ?
C13 C14 1.483(15) . ?
C15 C16 1.370(15) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.373(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.383(16) . ?
C18 H18A 0.9300 . ?
C19 C20 1.417(16) . ?
C19 H19A 0.9300 . ?
C20 C21 1.372(14) . ?
C20 H20A 0.9300 . ?
C21 C22 1.444(14) . ?
C23 C24 1.340(15) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O36 Mo1 O1 106.5(3) . . ?
O36 Mo1 O9 105.5(3) . . ?
O1 Mo1 O9 92.8(2) . . ?
O36 Mo1 O26 101.2(3) . . ?
O1 Mo1 O26 152.1(3) . . ?
O9 Mo1 O26 82.9(2) . . ?
O36 Mo1 O3 99.4(3) . . ?
O1 Mo1 O3 85.8(2) . . ?
O9 Mo1 O3 154.4(3) . . ?
O26 Mo1 O3 86.5(2) . . ?
O36 Mo1 Mo2 99.8(2) . . ?
O1 Mo1 Mo2 47.64(18) . . ?
O9 Mo1 Mo2 48.24(16) . . ?
O26 Mo1 Mo2 130.47(18) . . ?
O3 Mo1 Mo2 133.01(17) . . ?
O31 Mo2 O1 107.0(3) . . ?
O31 Mo2 O9 106.2(3) . . ?
O1 Mo2 O9 94.1(2) . . ?
O31 Mo2 O24 101.2(3) . . ?
O1 Mo2 O24 83.7(2) . . ?
O9 Mo2 O24 152.0(3) . . ?
O31 Mo2 O25 98.7(3) . . ?
O1 Mo2 O25 153.4(3) . . ?
O9 Mo2 O25 85.2(2) . . ?
O24 Mo2 O25 84.6(2) . . ?
O31 Mo2 Mo1 100.6(2) . . ?
O1 Mo2 Mo1 48.58(17) . . ?
O9 Mo2 Mo1 48.71(17) . . ?
O24 Mo2 Mo1 131.56(17) . . ?
O25 Mo2 Mo1 133.40(17) . . ?
O28 Mo3 O23 103.1(3) . . ?
O28 Mo3 O24 102.2(3) . . ?
O23 Mo3 O24 96.8(3) . . ?
O28 Mo3 O12 103.2(3) . . ?
O23 Mo3 O12 89.2(3) . . ?
O24 Mo3 O12 151.8(3) . . ?
O28 Mo3 O5 102.2(3) . . ?
O23 Mo3 O5 152.7(3) . . ?
O24 Mo3 O5 87.6(3) . . ?
O12 Mo3 O5 75.3(2) . . ?
O28 Mo3 Mo7 99.7(2) . . ?
O23 Mo3 Mo7 125.8(2) . . ?
O24 Mo3 Mo7 125.19(19) . . ?
O12 Mo3 Mo7 37.55(18) . . ?
O5 Mo3 Mo7 38.62(17) . . ?
O17 Mo4 O2 108.2(3) . . ?
O17 Mo4 O7 104.3(3) . . ?
O2 Mo4 O7 94.0(3) . . ?
O17 Mo4 O35 102.6(3) . . ?
O2 Mo4 O35 84.3(3) . . ?
O7 Mo4 O35 152.1(2) . . ?
O17 Mo4 O29 96.3(3) . . ?
O2 Mo4 O29 155.0(3) . . ?
O7 Mo4 O29 84.3(3) . . ?
O35 Mo4 O29 85.7(3) . . ?
O17 Mo4 Mo9 100.4(2) . . ?
O2 Mo4 Mo9 48.52(17) . . ?
O7 Mo4 Mo9 48.60(19) . . ?
O35 Mo4 Mo9 132.06(19) . . ?
O29 Mo4 Mo9 132.55(17) . . ?
O34 Mo5 O30 104.3(3) . . ?
O34 Mo5 O26 103.3(3) . . ?
O30 Mo5 O26 97.5(3) . . ?
O34 Mo5 O15 102.5(3) . . ?
O30 Mo5 O15 149.8(3) . . ?
O26 Mo5 O15 89.4(3) . . ?
O34 Mo5 O21 100.8(3) . . ?
O30 Mo5 O21 87.9(3) . . ?
O26 Mo5 O21 153.1(3) . . ?
O15 Mo5 O21 73.8(2) . . ?
O34 Mo5 Mo10 96.7(2) . . ?
O30 Mo5 Mo10 124.9(2) . . ?
O26 Mo5 Mo10 126.3(2) . . ?
O15 Mo5 Mo10 37.37(18) . . ?
O21 Mo5 Mo10 37.87(17) . . ?
O27 Mo6 O8 106.7(3) . . ?
O27 Mo6 O4 102.7(3) . . ?
O8 Mo6 O4 95.0(3) . . ?
O27 Mo6 O33 101.3(3) . . ?
O8 Mo6 O33 85.1(3) . . ?
O4 Mo6 O33 155.0(2) . . ?
O27 Mo6 O32 94.9(3) . . ?
O8 Mo6 O32 157.8(2) . . ?
O4 Mo6 O32 85.0(3) . . ?
O33 Mo6 O32 85.7(3) . . ?
O27 Mo6 O10 170.6(3) . . ?
O8 Mo6 O10 82.0(2) . . ?
O4 Mo6 O10 79.8(2) . . ?
O33 Mo6 O10 75.4(2) . . ?
O32 Mo6 O10 76.1(2) . . ?
O27 Mo6 Mo8 98.8(2) . . ?
O8 Mo6 Mo8 49.22(17) . . ?
O4 Mo6 Mo8 48.54(19) . . ?
O33 Mo6 Mo8 133.79(19) . . ?
O32 Mo6 Mo8 133.31(17) . . ?
O10 Mo6 Mo8 89.62(14) . . ?
O14 Mo7 O37 103.5(3) . . ?
O14 Mo7 O35 106.0(3) . . ?
O37 Mo7 O35 96.2(3) . . ?
O14 Mo7 O12 101.3(3) . . ?
O37 Mo7 O12 88.0(3) . . ?
O35 Mo7 O12 150.5(3) . . ?
O14 Mo7 O5 103.5(3) . . ?
O37 Mo7 O5 150.3(2) . . ?
O35 Mo7 O5 87.9(3) . . ?
O12 Mo7 O5 74.9(2) . . ?
O14 Mo7 Mo3 99.3(2) . . ?
O37 Mo7 Mo3 123.84(19) . . ?
O35 Mo7 Mo3 125.3(2) . . ?
O12 Mo7 Mo3 37.10(18) . . ?
O5 Mo7 Mo3 38.73(16) . . ?
O20 Mo8 O4 106.4(3) . . ?
O20 Mo8 O8 105.0(3) . . ?
O4 Mo8 O8 94.4(2) . . ?
O20 Mo8 O23 99.8(3) . . ?
O4 Mo8 O23 85.6(2) . . ?
O8 Mo8 O23 154.1(2) . . ?
O20 Mo8 O25 95.8(3) . . ?
O4 Mo8 O25 157.1(2) . . ?
O8 Mo8 O25 85.2(2) . . ?
O23 Mo8 O25 85.0(2) . . ?
O20 Mo8 O16 170.2(3) . . ?
O4 Mo8 O16 81.3(2) . . ?
O8 Mo8 O16 80.1(2) . . ?
O23 Mo8 O16 74.3(2) . . ?
O25 Mo8 O16 76.0(2) . . ?
O20 Mo8 Mo6 100.4(2) . . ?
O4 Mo8 Mo6 48.92(16) . . ?
O8 Mo8 Mo6 48.23(18) . . ?
O23 Mo8 Mo6 133.82(19) . . ?
O25 Mo8 Mo6 133.15(17) . . ?
O16 Mo8 Mo6 89.24(14) . . ?
O22 Mo9 O2 107.0(3) . . ?
O22 Mo9 O7 104.2(3) . . ?
O2 Mo9 O7 92.6(2) . . ?
O22 Mo9 O30 99.5(3) . . ?
O2 Mo9 O30 153.2(2) . . ?
O7 Mo9 O30 84.6(2) . . ?
O22 Mo9 O3 99.4(3) . . ?
O2 Mo9 O3 86.3(2) . . ?
O7 Mo9 O3 155.6(2) . . ?
O30 Mo9 O3 85.6(2) . . ?
O22 Mo9 Mo4 99.4(2) . . ?
O2 Mo9 Mo4 47.42(18) . . ?
O7 Mo9 Mo4 48.15(17) . . ?
O30 Mo9 Mo4 132.11(18) . . ?
O3 Mo9 Mo4 133.38(17) . . ?
O19 Mo10 O40 104.4(3) . . ?
O19 Mo10 O33 104.2(3) . . ?
O40 Mo10 O33 95.5(3) . . ?
O19 Mo10 O15 104.5(3) . . ?
O40 Mo10 O15 149.1(2) . . ?
O33 Mo10 O15 87.7(3) . . ?
O19 Mo10 O21 101.6(3) . . ?
O40 Mo10 O21 88.5(3) . . ?
O33 Mo10 O21 152.0(2) . . ?
O15 Mo10 O21 75.4(3) . . ?
O19 Mo10 Mo5 98.4(2) . . ?
O40 Mo10 Mo5 126.2(2) . . ?
O33 Mo10 Mo5 125.0(2) . . ?
O15 Mo10 Mo5 37.89(17) . . ?
O21 Mo10 Mo5 38.99(19) . . ?
O38 Mo11 O18 105.2(3) . . ?
O38 Mo11 O6 106.2(3) . . ?
O18 Mo11 O6 94.6(2) . . ?
O38 Mo11 O37 99.2(3) . . ?
O18 Mo11 O37 85.2(2) . . ?
O6 Mo11 O37 153.7(3) . . ?
O38 Mo11 O29 96.4(3) . . ?
O18 Mo11 O29 157.8(3) . . ?
O6 Mo11 O29 84.2(2) . . ?
O37 Mo11 O29 86.3(2) . . ?
O38 Mo11 O11 170.1(2) . . ?
O18 Mo11 O11 81.5(2) . . ?
O6 Mo11 O11 80.1(2) . . ?
O37 Mo11 O11 73.8(2) . . ?
O29 Mo11 O11 76.5(2) . . ?
O38 Mo11 Mo12 99.9(2) . . ?
O18 Mo11 Mo12 49.02(17) . . ?
O6 Mo11 Mo12 48.53(18) . . ?
O37 Mo11 Mo12 133.57(18) . . ?
O29 Mo11 Mo12 132.61(17) . . ?
O11 Mo11 Mo12 89.99(13) . . ?
O39 Mo12 O6 104.5(3) . . ?
O39 Mo12 O18 106.4(3) . . ?
O6 Mo12 O18 94.9(2) . . ?
O39 Mo12 O40 99.1(3) . . ?
O6 Mo12 O40 85.3(3) . . ?
O18 Mo12 O40 153.5(3) . . ?
O39 Mo12 O32 97.9(3) . . ?
O6 Mo12 O32 156.8(3) . . ?
O18 Mo12 O32 84.5(2) . . ?
O40 Mo12 O32 85.1(3) . . ?
O39 Mo12 O10 171.1(3) . . ?
O6 Mo12 O10 81.6(2) . . ?
O18 Mo12 O10 79.2(2) . . ?
O40 Mo12 O10 74.7(2) . . ?
O32 Mo12 O10 75.5(2) . . ?
O39 Mo12 Mo11 99.5(2) . . ?
O6 Mo12 Mo11 48.97(17) . . ?
O18 Mo12 Mo11 48.83(17) . . ?
O40 Mo12 Mo11 133.69(19) . . ?
O32 Mo12 Mo11 133.12(17) . . ?
O10 Mo12 Mo11 89.36(13) . . ?
O3 Zn1 O5 121.2(2) 3_567 . ?
O3 Zn1 O2 109.5(2) 3_567 . ?
O5 Zn1 O2 107.2(3) . . ?
O3 Zn1 O1 110.2(3) 3_567 . ?
O5 Zn1 O1 107.9(2) . . ?
O2 Zn1 O1 98.3(2) . . ?
O12 Zn2 O18 101.6(2) . . ?
O12 Zn2 N1 101.1(3) . . ?
O18 Zn2 N1 157.0(3) . . ?
O12 Zn2 O4 100.6(2) . . ?
O18 Zn2 O4 87.3(2) . . ?
N1 Zn2 O4 91.9(3) . . ?
O12 Zn2 N2 102.7(3) . . ?
O18 Zn2 N2 93.3(3) . . ?
N1 Zn2 N2 78.4(3) . . ?
O4 Zn2 N2 156.1(3) . . ?
O21 Zn3 O7 102.2(2) . . ?
O21 Zn3 N6 100.4(3) . . ?
O7 Zn3 N6 94.7(3) . . ?
O21 Zn3 O6 98.6(2) . . ?
O7 Zn3 O6 87.7(2) . . ?
N6 Zn3 O6 159.8(3) . . ?
O21 Zn3 N4 104.8(3) . . ?
O7 Zn3 N4 152.8(3) . . ?
N6 Zn3 N4 77.8(3) . . ?
O6 Zn3 N4 91.0(3) . . ?
O9 Zn4 N9 125.1(3) . . ?
O9 Zn4 O8 95.2(2) . . ?
N9 Zn4 O8 138.3(3) . . ?
O9 Zn4 O15 101.2(2) . . ?
N9 Zn4 O15 86.4(3) . . ?
O8 Zn4 O15 96.9(2) . . ?
O9 Zn4 N7 105.3(3) . . ?
N9 Zn4 N7 74.4(3) . . ?
O8 Zn4 N7 85.7(3) . . ?
O15 Zn4 N7 153.0(3) . . ?
O13 P1 O16 108.1(4) . . ?
O13 P1 O11 108.6(3) . . ?
O16 P1 O11 112.0(3) . . ?
O13 P1 O10 112.0(3) . . ?
O16 P1 O10 107.7(3) . . ?
O11 P1 O10 108.4(3) . . ?
Mo2 O1 Mo1 83.8(2) . . ?
Mo2 O1 Zn1 131.4(3) . . ?
Mo1 O1 Zn1 138.6(3) . . ?
Mo4 O2 Mo9 84.1(2) . . ?
Mo4 O2 Zn1 131.6(3) . . ?
Mo9 O2 Zn1 137.9(3) . . ?
Zn1 O3 Mo1 115.1(3) 3_567 . ?
Zn1 O3 Mo9 114.8(3) 3_567 . ?
Mo1 O3 Mo9 121.7(3) . . ?
Mo8 O4 Mo6 82.5(2) . . ?
Mo8 O4 Zn2 129.8(3) . . ?
Mo6 O4 Zn2 143.7(3) . . ?
Zn1 O5 Mo7 125.9(3) . . ?
Zn1 O5 Mo3 125.3(3) . . ?
Mo7 O5 Mo3 102.6(3) . . ?
Mo12 O6 Mo11 82.5(2) . . ?
Mo12 O6 Zn3 130.7(3) . . ?
Mo11 O6 Zn3 143.1(3) . . ?
Mo4 O7 Mo9 83.2(2) . . ?
Mo4 O7 Zn3 144.8(3) . . ?
Mo9 O7 Zn3 128.8(3) . . ?
Mo6 O8 Mo8 82.6(2) . . ?
Mo6 O8 Zn4 134.1(3) . . ?
Mo8 O8 Zn4 139.2(3) . . ?
Mo2 O9 Mo1 83.1(2) . . ?
Mo2 O9 Zn4 140.3(3) . . ?
Mo1 O9 Zn4 132.5(3) . . ?
P1 O10 Mo6 126.7(3) . . ?
P1 O10 Mo12 125.8(3) . . ?
Mo6 O10 Mo12 91.8(2) . . ?
P1 O11 Mo11 126.3(3) . . ?
Mo3 O12 Mo7 105.4(3) . . ?
Mo3 O12 Zn2 126.6(3) . . ?
Mo7 O12 Zn2 125.6(3) . . ?
Mo10 O15 Mo5 104.7(3) . . ?
Mo10 O15 Zn4 130.1(3) . . ?
Mo5 O15 Zn4 124.0(3) . . ?
P1 O16 Mo8 126.6(3) . . ?
Mo11 O18 Mo12 82.1(2) . . ?
Mo11 O18 Zn2 129.1(3) . . ?
Mo12 O18 Zn2 145.2(3) . . ?
Mo10 O21 Zn3 129.3(3) . . ?
Mo10 O21 Mo5 103.1(3) . . ?
Zn3 O21 Mo5 125.1(3) . . ?
Mo3 O23 Mo8 125.7(3) . . ?
Mo3 O24 Mo2 127.4(3) . . ?
Mo8 O25 Mo2 119.9(3) . . ?
Mo5 O26 Mo1 126.6(3) . . ?
Mo4 O29 Mo11 118.4(3) . . ?
Mo5 O30 Mo9 126.0(3) . . ?
Mo12 O32 Mo6 116.5(3) . . ?
Mo10 O33 Mo6 124.8(3) . . ?
Mo7 O35 Mo4 127.7(3) . . ?
Mo7 O37 Mo11 127.2(3) . . ?
Mo10 O40 Mo12 126.0(3) . . ?
C6 N1 C8 107.7(9) . . ?
C6 N1 Zn2 112.5(7) . . ?
C8 N1 Zn2 139.8(7) . . ?
C1 N2 C5 116.0(9) . . ?
C1 N2 Zn2 129.8(8) . . ?
C5 N2 Zn2 114.1(7) . . ?
C6 N3 C7 106.6(9) . . ?
C6 N3 H3B 126.7 . . ?
C7 N3 H3B 126.7 . . ?
C13 N4 C9 116.4(9) . . ?
C13 N4 Zn3 113.9(8) . . ?
C9 N4 Zn3 129.3(7) . . ?
C14 N5 C16 108.1(9) . . ?
C14 N5 H5A 125.9 . . ?
C16 N5 H5A 125.9 . . ?
C14 N6 C15 105.4(9) . . ?
C14 N6 Zn3 114.8(7) . . ?
C15 N6 Zn3 139.8(7) . . ?
C21 N7 C17 116.5(10) . . ?
C21 N7 Zn4 112.3(7) . . ?
C17 N7 Zn4 131.1(8) . . ?
C24 N8 C22 106.9(9) . . ?
C24 N8 H8B 126.6 . . ?
C22 N8 H8B 126.6 . . ?
C22 N9 C23 106.4(9) . . ?
C22 N9 Zn4 119.0(7) . . ?
C23 N9 Zn4 134.2(8) . . ?
N2 C1 C2 122.4(11) . . ?
N2 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.3(14) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 121.3(15) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C5 118.2(13) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
N2 C5 C4 122.8(11) . . ?
N2 C5 C6 113.1(9) . . ?
C4 C5 C6 124.1(11) . . ?
N1 C6 N3 110.6(10) . . ?
N1 C6 C5 121.0(10) . . ?
N3 C6 C5 128.4(10) . . ?
C8 C7 N3 103.8(10) . . ?
C8 C7 H7A 128.1 . . ?
N3 C7 H7A 128.1 . . ?
C7 C8 N1 111.3(10) . . ?
C7 C8 H8A 124.3 . . ?
N1 C8 H8A 124.3 . . ?
C10 C9 N4 123.3(11) . . ?
C10 C9 H9A 118.3 . . ?
N4 C9 H9A 118.3 . . ?
C9 C10 C11 120.1(13) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 119.0(12) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C11 C12 C13 117.7(11) . . ?
C11 C12 H12A 121.1 . . ?
C13 C12 H12A 121.1 . . ?
N4 C13 C12 123.4(11) . . ?
N4 C13 C14 114.0(9) . . ?
C12 C13 C14 122.4(10) . . ?
N6 C14 N5 111.3(10) . . ?
N6 C14 C13 119.3(9) . . ?
N5 C14 C13 129.2(10) . . ?
C16 C15 N6 109.5(11) . . ?
C16 C15 H15A 125.3 . . ?
N6 C15 H15A 125.3 . . ?
N5 C16 C15 105.7(10) . . ?
N5 C16 H16A 127.2 . . ?
C15 C16 H16A 127.2 . . ?
N7 C17 C18 122.5(11) . . ?
N7 C17 H17A 118.7 . . ?
C18 C17 H17A 118.7 . . ?
C17 C18 C19 120.7(12) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 117.4(12) . . ?
C18 C19 H19A 121.3 . . ?
C20 C19 H19A 121.3 . . ?
C21 C20 C19 118.0(11) . . ?
C21 C20 H20A 121.0 . . ?
C19 C20 H20A 121.0 . . ?
N7 C21 C20 124.8(11) . . ?
N7 C21 C22 112.9(10) . . ?
C20 C21 C22 122.3(10) . . ?
N9 C22 N8 109.6(9) . . ?
N9 C22 C21 121.3(9) . . ?
N8 C22 C21 129.1(10) . . ?
C24 C23 N9 107.8(11) . . ?
C24 C23 H23A 126.1 . . ?
N9 C23 H23A 126.1 . . ?
C23 C24 N8 109.3(10) . . ?
C23 C24 H24A 125.4 . . ?
N8 C24 H24A 125.4 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.257
_database_code_depnum_ccdc_archive 'CCDC 1026150'
