# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ds
_database_code_depnum_ccdc_archive 'CCDC 1549082'
_audit_update_record             
;
2017-05-10 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[TBA]3[H3PMo12O40][Zn4L1] '
_chemical_name_common            YZU-105
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H125 Mo12 N3 O46 P Zn4'
_chemical_formula_weight         3176.45

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   16.3103(15)
_cell_length_b                   28.272(3)
_cell_length_c                   23.888(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.481(3)
_cell_angle_gamma                90.00
_cell_volume                     10447.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    24065
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      27.59

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6268
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            114225
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.59
_reflns_number_total             24065
_reflns_number_gt                20272
_reflns_threshold_expression     >2sigma(I)

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

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

_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)+(0.0503P)²+35.0452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         24065
_refine_ls_number_parameters     1201
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_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
Mo1 Mo 0.45088(2) 0.600838(11) 0.499727(15) 0.01560(8) Uani 1 1 d . . .
Mo2 Mo 0.57397(2) 0.662523(11) 0.619638(15) 0.01494(8) Uani 1 1 d . . .
Mo3 Mo 0.61564(2) 0.544634(12) 0.610827(15) 0.01510(8) Uani 1 1 d . . .
Mo4 Mo 0.28939(2) 0.577771(12) 0.481991(15) 0.01774(8) Uani 1 1 d . . .
Mo5 Mo 0.58182(2) 0.479903(12) 0.678686(15) 0.01717(8) Uani 1 1 d . . .
Mo6 Mo 0.37524(2) 0.444052(11) 0.665385(15) 0.01559(8) Uani 1 1 d . . .
Mo7 Mo 0.22577(2) 0.494128(12) 0.563686(15) 0.01618(8) Uani 1 1 d . . .
Mo8 Mo 0.47944(2) 0.691125(12) 0.712726(15) 0.01676(8) Uani 1 1 d . . .
Mo9 Mo 0.26825(2) 0.656674(13) 0.682120(17) 0.02190(8) Uani 1 1 d . . .
Mo10 Mo 0.18369(2) 0.609287(13) 0.588158(17) 0.02112(8) Uani 1 1 d . . .
Mo11 Mo 0.44012(3) 0.601611(13) 0.797119(16) 0.02239(9) Uani 1 1 d . . .
Mo12 Mo 0.47752(2) 0.513750(13) 0.784581(16) 0.02096(8) Uani 1 1 d . . .
Zn1 Zn 0.25457(3) 0.529700(18) 0.70890(2) 0.02360(11) Uani 1 1 d . . .
Zn2 Zn 0.35066(3) 0.688441(17) 0.56498(2) 0.02100(11) Uani 1 1 d . . .
Zn3 Zn 0.62821(3) 0.596494(17) 0.74946(2) 0.02077(11) Uani 1 1 d . . .
Zn4 Zn 0.42042(3) 0.476313(16) 0.53500(2) 0.01595(10) Uani 1 1 d . . .
P1 P 0.41348(6) 0.57345(3) 0.64109(4) 0.01385(19) Uani 1 1 d . . .
O1 O 0.40445(18) 0.61194(10) 0.68553(12) 0.0188(6) Uani 1 1 d . . .
O2 O 0.44513(18) 0.52718(10) 0.67570(12) 0.0188(6) Uani 1 1 d . . .
O3 O 0.47984(18) 0.58854(9) 0.60980(12) 0.0168(6) Uani 1 1 d . . .
O4 O 0.32396(18) 0.56677(10) 0.59367(12) 0.0179(6) Uani 1 1 d . . .
O5 O 0.2884(2) 0.74687(12) 0.53546(16) 0.0340(8) Uani 1 1 d . . .
O6 O 0.1891(3) 0.70001(12) 0.47494(17) 0.0425(9) Uani 1 1 d . . .
O7 O -0.2851(2) 0.97072(12) 0.33903(15) 0.0366(8) Uani 1 1 d . . .
O8 O 0.7374(2) 0.60248(12) 0.81205(14) 0.0320(8) Uani 1 1 d . . .
O9 O -0.2082(3) 1.08133(13) 0.69720(17) 0.0422(9) Uani 1 1 d . . .
O10 O 0.1839(2) 0.51187(13) 0.75613(15) 0.0371(8) Uani 1 1 d . . .
O11 O 0.1886(2) 0.69069(12) 0.68972(16) 0.0345(8) Uani 1 1 d . . .
O12 O 0.4041(2) 0.45922(11) 0.74383(13) 0.0258(7) Uani 1 1 d . . .
O13 O 0.5265(2) 0.74411(11) 0.73166(15) 0.0333(8) Uani 1 1 d . . .
O14 O 0.2494(2) 0.58262(11) 0.40897(14) 0.0268(7) Uani 1 1 d . . .
O15 O 0.48465(19) 0.43356(10) 0.66487(13) 0.0217(6) Uani 1 1 d . . .
O16 O 0.4935(2) 0.66210(11) 0.78329(13) 0.0257(7) Uani 1 1 d . . .
O17 O 0.3223(2) 0.63684(11) 0.76973(13) 0.0252(7) Uani 1 1 d . . .
O18 O 0.6369(2) 0.71071(11) 0.62557(15) 0.0301(7) Uani 1 1 d . . .
O19 O 0.57966(19) 0.48267(10) 0.76478(12) 0.0203(6) Uani 1 1 d . . .
O20 O 0.4473(2) 0.61109(10) 0.43023(13) 0.0244(6) Uani 1 1 d . . .
O21 O 0.23695(19) 0.51690(10) 0.49553(13) 0.0213(6) Uani 1 1 d . . .
O22 O 0.5026(2) 0.49548(12) 0.85436(14) 0.0339(8) Uani 1 1 d . . .
O23 O 0.46311(19) 0.69099(10) 0.62604(13) 0.0207(6) Uani 1 1 d . . .
O24 O 0.4582(2) 0.60352(12) 0.86958(15) 0.0348(8) Uani 1 1 d . . .
O25 O 0.3642(2) 0.70393(10) 0.69670(14) 0.0252(7) Uani 1 1 d . . .
O26 O 0.64855(19) 0.61349(10) 0.62777(13) 0.0205(6) Uani 1 1 d . . .
O27 O 0.35316(18) 0.63689(10) 0.51013(13) 0.0201(6) Uani 1 1 d . . .
O28 O 0.70825(19) 0.52282(10) 0.60574(14) 0.0244(6) Uani 1 1 d . . .
O29 O 0.6651(2) 0.44338(11) 0.68825(14) 0.0266(7) Uani 1 1 d . . .
O30 O 0.19018(18) 0.61035(10) 0.50368(13) 0.0216(6) Uani 1 1 d . . .
O31 O 0.51997(19) 0.65700(10) 0.54087(13) 0.0212(6) Uani 1 1 d . . .
O32 O 0.2224(2) 0.59238(10) 0.67195(13) 0.0244(6) Uani 1 1 d . . .
O33 O 0.3672(2) 0.54622(10) 0.76833(13) 0.0237(6) Uani 1 1 d . . .
O34 O 0.56205(17) 0.56443(9) 0.52610(12) 0.0156(5) Uani 1 1 d . . .
O35 O 0.57755(19) 0.65268(10) 0.70383(13) 0.0207(6) Uani 1 1 d . . .
O36 O 0.26424(19) 0.66213(10) 0.60033(13) 0.0214(6) Uani 1 1 d . . .
O37 O 0.54134(19) 0.57240(10) 0.78539(13) 0.0212(6) Uani 1 1 d . . .
O38 O 0.34153(18) 0.46261(10) 0.57999(12) 0.0193(6) Uani 1 1 d . . .
O39 O 0.53314(17) 0.49252(9) 0.59392(12) 0.0163(5) Uani 1 1 d . . .
O40 O 0.27091(19) 0.48529(10) 0.65137(13) 0.0221(6) Uani 1 1 d . . .
O41 O 0.62993(18) 0.54370(10) 0.69552(12) 0.0181(6) Uani 1 1 d . . .
O42 O 0.39461(18) 0.53997(9) 0.49942(12) 0.0172(6) Uani 1 1 d . . .
O43 O 0.15582(19) 0.54109(11) 0.57539(14) 0.0251(7) Uani 1 1 d . . .
O44 O 0.3325(2) 0.38981(11) 0.66221(15) 0.0294(7) Uani 1 1 d . . .
O45 O 0.1586(2) 0.44818(11) 0.54134(15) 0.0303(7) Uani 1 1 d . . .
O46 O 0.0858(2) 0.63308(12) 0.57501(16) 0.0357(8) Uani 1 1 d . . .
C1 C 0.2123(3) 0.73839(17) 0.5008(2) 0.0313(11) Uani 1 1 d . . .
C2 C 0.1467(3) 0.77696(16) 0.4908(2) 0.0281(10) Uani 1 1 d . . .
C3 C 0.0607(3) 0.76713(18) 0.4617(3) 0.0400(13) Uani 1 1 d . . .
H3A H 0.0442 0.7360 0.4474 0.048 Uiso 1 1 calc R . .
C4 C -0.0015(3) 0.80182(19) 0.4530(3) 0.0409(13) Uani 1 1 d . . .
H4A H -0.0603 0.7943 0.4331 0.049 Uiso 1 1 calc R . .
C5 C 0.0207(3) 0.84784(17) 0.4731(2) 0.0282(10) Uani 1 1 d . . .
C6 C 0.1075(3) 0.85774(17) 0.5017(2) 0.0323(11) Uani 1 1 d . . .
H6A H 0.1243 0.8889 0.5155 0.039 Uiso 1 1 calc R . .
C7 C 0.1699(3) 0.82263(17) 0.5104(2) 0.0323(11) Uani 1 1 d . . .
H7A H 0.2289 0.8300 0.5299 0.039 Uiso 1 1 calc R . .
C8 C -0.0471(3) 0.88475(17) 0.4649(2) 0.0288(10) Uani 1 1 d . . .
C9 C -0.0472(3) 0.91359(17) 0.5128(2) 0.0303(10) Uani 1 1 d . . .
H9A H -0.0030 0.9098 0.5496 0.036 Uiso 1 1 calc R . .
C10 C -0.1108(3) 0.94746(16) 0.50737(19) 0.0273(10) Uani 1 1 d . . .
C11 C -0.1733(3) 0.95369(17) 0.4526(2) 0.0288(10) Uani 1 1 d . . .
H11A H -0.2155 0.9778 0.4477 0.035 Uiso 1 1 calc R . .
C12 C -0.1749(3) 0.92531(16) 0.40522(19) 0.0258(9) Uani 1 1 d . . .
C13 C -0.1130(3) 0.89058(17) 0.4116(2) 0.0291(10) Uani 1 1 d . . .
H13A H -0.1154 0.8705 0.3792 0.035 Uiso 1 1 calc R . .
C14 C -0.2466(3) 0.93269(17) 0.3478(2) 0.0268(10) Uani 1 1 d . . .
C15 C -0.1181(3) 0.97341(17) 0.55959(19) 0.0277(10) Uani 1 1 d . . .
C16 C -0.1456(4) 1.01993(18) 0.5555(2) 0.0358(12) Uani 1 1 d . . .
H16A H -0.1527 1.0370 0.5200 0.043 Uiso 1 1 calc R . .
C17 C -0.1631(4) 1.04197(17) 0.6023(2) 0.0348(11) Uani 1 1 d . . .
H17A H -0.1808 1.0741 0.5989 0.042 Uiso 1 1 calc R . .
C18 C -0.1550(3) 1.01768(17) 0.6539(2) 0.0274(10) Uani 1 1 d . . .
C19 C -0.1247(3) 0.97181(18) 0.6591(2) 0.0314(11) Uani 1 1 d . . .
H19A H -0.1169 0.9550 0.6948 0.038 Uiso 1 1 calc R . .
C20 C -0.1055(3) 0.94996(18) 0.6131(2) 0.0323(11) Uani 1 1 d . . .
H20A H -0.0834 0.9186 0.6179 0.039 Uiso 1 1 calc R . .
C21 C -0.1842(3) 1.03972(18) 0.7018(2) 0.0301(10) Uani 1 1 d . . .
C22 C 0.2282(4) 0.6822(2) 0.3470(3) 0.0434(13) Uani 1 1 d . . .
H22A H 0.2306 0.6486 0.3361 0.052 Uiso 1 1 calc R . .
H22B H 0.2526 0.6845 0.3905 0.052 Uiso 1 1 calc R . .
C23 C 0.1340(4) 0.6974(2) 0.3288(3) 0.0551(16) Uani 1 1 d . . .
H23A H 0.1286 0.7257 0.3518 0.066 Uiso 1 1 calc R . .
H23B H 0.1146 0.7061 0.2865 0.066 Uiso 1 1 calc R . .
C24 C 0.0766(4) 0.6587(3) 0.3389(4) 0.069(2) Uani 1 1 d DU . .
H24A H 0.0856 0.6296 0.3185 0.083 Uiso 1 1 calc R . .
H24B H 0.0931 0.6517 0.3816 0.083 Uiso 1 1 calc R . .
C25 C -0.0171(5) 0.6721(4) 0.3167(6) 0.123(5) Uani 1 1 d D . .
H25A H -0.0521 0.6459 0.3237 0.185 Uiso 1 1 calc R . .
H25B H -0.0339 0.6786 0.2743 0.185 Uiso 1 1 calc R . .
H25C H -0.0265 0.7003 0.3375 0.185 Uiso 1 1 calc R . .
C26 C 0.2490(4) 0.7103(2) 0.2530(2) 0.0453(14) Uani 1 1 d . . .
H26A H 0.1968 0.7306 0.2409 0.054 Uiso 1 1 calc R . .
H26B H 0.2922 0.7248 0.2371 0.054 Uiso 1 1 calc R . .
C27 C 0.2253(6) 0.6624(2) 0.2248(3) 0.067(2) Uani 1 1 d . . .
H27A H 0.1856 0.6461 0.2424 0.080 Uiso 1 1 calc R . .
H27B H 0.2780 0.6429 0.2321 0.080 Uiso 1 1 calc R . .
C28 C 0.1818(6) 0.6681(3) 0.1590(3) 0.085(3) Uani 1 1 d . . .
H28A H 0.1779 0.6367 0.1399 0.102 Uiso 1 1 calc R . .
H28B H 0.2184 0.6885 0.1429 0.102 Uiso 1 1 calc R . .
C29 C 0.0918(7) 0.6895(5) 0.1430(4) 0.124(4) Uani 1 1 d . . .
H29A H 0.0679 0.6929 0.1001 0.187 Uiso 1 1 calc R . .
H29B H 0.0950 0.7206 0.1617 0.187 Uiso 1 1 calc R . .
H29C H 0.0543 0.6686 0.1570 0.187 Uiso 1 1 calc R . .
C30 C 0.2878(4) 0.76231(19) 0.3379(2) 0.0422(13) Uani 1 1 d . . .
H30A H 0.3153 0.7806 0.3134 0.051 Uiso 1 1 calc R . .
H30B H 0.2277 0.7738 0.3287 0.051 Uiso 1 1 calc R . .
C31 C 0.3349(5) 0.7730(2) 0.4016(3) 0.0541(16) Uani 1 1 d . . .
H31A H 0.3972 0.7661 0.4102 0.065 Uiso 1 1 calc R . .
H31B H 0.3125 0.7525 0.4270 0.065 Uiso 1 1 calc R . .
C32 C 0.3233(6) 0.8243(3) 0.4153(3) 0.073(2) Uani 1 1 d . . .
H32A H 0.3319 0.8443 0.3836 0.088 Uiso 1 1 calc R . .
H32B H 0.2633 0.8291 0.4155 0.088 Uiso 1 1 calc R . .
C33 C 0.3851(7) 0.8401(4) 0.4739(4) 0.100(3) Uiso 1 1 d . . .
H33A H 0.3744 0.8734 0.4805 0.150 Uiso 1 1 calc R . .
H33B H 0.4447 0.8363 0.4736 0.150 Uiso 1 1 calc R . .
H33C H 0.3763 0.8208 0.5056 0.150 Uiso 1 1 calc R . .
C34 C 0.3735(4) 0.6888(2) 0.3413(3) 0.0476(15) Uani 1 1 d . . .
H34A H 0.3684 0.6552 0.3290 0.057 Uiso 1 1 calc R . .
H34B H 0.3936 0.6894 0.3850 0.057 Uiso 1 1 calc R . .
C35 C 0.4424(4) 0.7119(2) 0.3200(3) 0.0590(18) Uani 1 1 d D . .
H35A H 0.4303 0.7050 0.2775 0.071 Uiso 1 1 calc R . .
H35B H 0.4402 0.7466 0.3246 0.071 Uiso 1 1 calc R . .
C36 C 0.5308(5) 0.6943(3) 0.3537(4) 0.088(3) Uani 1 1 d D . .
H36A H 0.5707 0.7026 0.3314 0.106 Uiso 1 1 calc R . .
H36B H 0.5288 0.6594 0.3559 0.106 Uiso 1 1 calc R . .
C37 C 0.5671(6) 0.7135(5) 0.4151(4) 0.124(4) Uani 1 1 d D . .
H37A H 0.6245 0.6999 0.4341 0.185 Uiso 1 1 calc R . .
H37B H 0.5288 0.7051 0.4380 0.185 Uiso 1 1 calc R . .
H37C H 0.5718 0.7480 0.4136 0.185 Uiso 1 1 calc R . .
C38 C 0.9784(4) 0.9476(2) 0.1399(3) 0.0447(13) Uani 1 1 d . . .
H38A H 1.0042 0.9307 0.1133 0.054 Uiso 1 1 calc R . .
H38B H 1.0263 0.9587 0.1744 0.054 Uiso 1 1 calc R . .
C39 C 0.9299(5) 0.9903(3) 0.1076(3) 0.0639(19) Uani 1 1 d . . .
H39A H 0.8818 0.9794 0.0731 0.077 Uiso 1 1 calc R . .
H39B H 0.9043 1.0075 0.1342 0.077 Uiso 1 1 calc R . .
C40 C 0.9851(5) 1.0234(3) 0.0871(4) 0.078(2) Uani 1 1 d D . .
C41 C 1.0464(6) 1.0506(3) 0.1352(4) 0.057(2) Uiso 0.70 1 d PD . .
H41A H 1.0304 1.0577 0.1709 0.069 Uiso 0.70 1 calc PR . .
H41B H 1.1090 1.0476 0.1410 0.069 Uiso 0.70 1 calc PR . .
C41A C 0.991(2) 1.0667(11) 0.0795(13) 0.082(8) Uiso 0.30 1 d P . .
H41C H 0.9411 1.0865 0.0798 0.098 Uiso 0.30 1 calc PR . .
H41D H 1.0189 1.0765 0.0501 0.098 Uiso 0.30 1 calc PR . .
C42 C 0.8516(4) 0.8928(2) 0.1097(3) 0.0516(15) Uani 1 1 d . . .
H42A H 0.8169 0.8712 0.1259 0.062 Uiso 1 1 calc R . .
H42B H 0.8134 0.9191 0.0898 0.062 Uiso 1 1 calc R . .
C43 C 0.8790(4) 0.8660(2) 0.0636(3) 0.0563(16) Uani 1 1 d . . .
H43A H 0.9125 0.8872 0.0460 0.068 Uiso 1 1 calc R . .
H43B H 0.9166 0.8391 0.0825 0.068 Uiso 1 1 calc R . .
C44 C 0.8008(5) 0.8476(3) 0.0158(3) 0.069(2) Uani 1 1 d . . .
H44A H 0.7611 0.8741 -0.0011 0.083 Uiso 1 1 calc R . .
H44B H 0.7696 0.8247 0.0330 0.083 Uiso 1 1 calc R . .
C45 C 0.8267(8) 0.8237(4) -0.0330(5) 0.110(4) Uani 1 1 d . . .
H45A H 0.7749 0.8120 -0.0633 0.166 Uiso 1 1 calc R . .
H45B H 0.8654 0.7971 -0.0165 0.166 Uiso 1 1 calc R . .
H45C H 0.8566 0.8465 -0.0506 0.166 Uiso 1 1 calc R . .
C46 C 0.8800(4) 0.9375(2) 0.2002(3) 0.0502(15) Uani 1 1 d . . .
H46A H 0.8423 0.9143 0.2112 0.060 Uiso 1 1 calc R . .
H46B H 0.8425 0.9630 0.1772 0.060 Uiso 1 1 calc R . .
C47 C 0.9410(5) 0.9588(3) 0.2563(3) 0.071(2) Uani 1 1 d . . .
H47A H 0.9713 0.9331 0.2830 0.085 Uiso 1 1 calc R . .
H47B H 0.9851 0.9782 0.2464 0.085 Uiso 1 1 calc R . .
C48 C 0.8931(7) 0.9891(3) 0.2870(4) 0.093(3) Uani 1 1 d DU . .
H48A H 0.8383 0.9731 0.2850 0.112 Uiso 1 1 calc R . .
H48B H 0.9280 0.9917 0.3292 0.112 Uiso 1 1 calc R . .
C49 C 0.8734(9) 1.0370(4) 0.2625(7) 0.167(7) Uani 1 1 d D . .
H49A H 0.8418 1.0544 0.2847 0.250 Uiso 1 1 calc R . .
H49B H 0.8379 1.0349 0.2210 0.250 Uiso 1 1 calc R . .
H49C H 0.9274 1.0536 0.2656 0.250 Uiso 1 1 calc R . .
C50 C 0.9852(4) 0.8743(2) 0.1946(3) 0.0597(18) Uani 1 1 d . . .
H50A H 1.0143 0.8603 0.1679 0.072 Uiso 1 1 calc R . .
H50B H 1.0304 0.8890 0.2280 0.072 Uiso 1 1 calc R . .
C51 C 0.9433(6) 0.8354(3) 0.2180(5) 0.095(3) Uani 1 1 d U . .
H51A H 0.9090 0.8153 0.1850 0.114 Uiso 1 1 calc R . .
H51B H 0.9036 0.8491 0.2376 0.114 Uiso 1 1 calc R . .
C52 C 1.0109(7) 0.8055(3) 0.2618(5) 0.101(3) Uani 1 1 d . . .
H52A H 0.9828 0.7767 0.2707 0.121 Uiso 1 1 calc R . .
H52B H 1.0545 0.7953 0.2434 0.121 Uiso 1 1 calc R . .
C53 C 1.0561(7) 0.8304(4) 0.3186(5) 0.108(4) Uani 1 1 d . . .
H53A H 1.0997 0.8093 0.3443 0.161 Uiso 1 1 calc R . .
H53B H 1.0139 0.8392 0.3382 0.161 Uiso 1 1 calc R . .
H53C H 1.0844 0.8589 0.3103 0.161 Uiso 1 1 calc R . .
C54 C 0.6553(4) 0.5948(2) 0.1339(3) 0.0509(15) Uani 1 1 d . . .
H54A H 0.7172 0.5864 0.1439 0.061 Uiso 1 1 calc R . .
H54B H 0.6315 0.5765 0.1605 0.061 Uiso 1 1 calc R . .
C55 C 0.6101(5) 0.5792(2) 0.0718(3) 0.071(2) Uani 1 1 d D . .
H55A H 0.5468 0.5800 0.0644 0.085 Uiso 1 1 calc R . .
H55B H 0.6235 0.6017 0.0441 0.085 Uiso 1 1 calc R . .
C56 C 0.6358(5) 0.5305(3) 0.0595(4) 0.081(3) Uani 1 1 d D . .
H56A H 0.6099 0.5072 0.0800 0.097 Uiso 1 1 calc R . .
H56B H 0.6995 0.5275 0.0760 0.097 Uiso 1 1 calc R . .
C57 C 0.6079(7) 0.5189(5) -0.0055(4) 0.121(4) Uani 1 1 d D . .
H57A H 0.6263 0.4867 -0.0109 0.181 Uiso 1 1 calc R . .
H57B H 0.6345 0.5413 -0.0259 0.181 Uiso 1 1 calc R . .
H57C H 0.5448 0.5211 -0.0219 0.181 Uiso 1 1 calc R . .
C58 C 0.7047(4) 0.6554(2) 0.2111(3) 0.0542(16) Uani 1 1 d . . .
H58A H 0.6799 0.6369 0.2371 0.065 Uiso 1 1 calc R . .
H58B H 0.7634 0.6429 0.2164 0.065 Uiso 1 1 calc R . .
C59 C 0.7129(6) 0.7064(3) 0.2314(3) 0.068(2) Uani 1 1 d . . .
H59A H 0.7462 0.7240 0.2100 0.082 Uiso 1 1 calc R . .
H59B H 0.6545 0.7206 0.2206 0.082 Uiso 1 1 calc R . .
C60 C 0.7555(6) 0.7122(3) 0.2951(4) 0.077(2) Uani 1 1 d . . .
H60A H 0.8127 0.6966 0.3061 0.092 Uiso 1 1 calc R . .
H60B H 0.7206 0.6959 0.3164 0.092 Uiso 1 1 calc R . .
C61 C 0.7677(8) 0.7625(4) 0.3150(5) 0.113(4) Uani 1 1 d . . .
H61A H 0.7965 0.7636 0.3577 0.170 Uiso 1 1 calc R . .
H61B H 0.7112 0.7781 0.3055 0.170 Uiso 1 1 calc R . .
H61C H 0.8033 0.7789 0.2948 0.170 Uiso 1 1 calc R . .
C62 C 0.6791(6) 0.6782(3) 0.1054(4) 0.072(2) Uani 1 1 d . . .
H62A H 0.6389 0.6737 0.0649 0.086 Uiso 1 1 calc R . .
H62B H 0.6751 0.7116 0.1163 0.086 Uiso 1 1 calc R . .
C63 C 0.7698(8) 0.6688(4) 0.1048(5) 0.110(4) Uani 1 1 d . . .
H63A H 0.7735 0.6356 0.0926 0.133 Uiso 1 1 calc R . .
H63B H 0.8100 0.6724 0.1455 0.133 Uiso 1 1 calc R . .
C64 C 0.8009(12) 0.7024(6) 0.0625(8) 0.181(7) Uiso 1 1 d D . .
H64A H 0.7854 0.7356 0.0674 0.217 Uiso 1 1 calc R . .
H64B H 0.8644 0.7003 0.0715 0.217 Uiso 1 1 calc R . .
C65 C 0.7546(17) 0.6853(9) -0.0002(10) 0.271(12) Uiso 1 1 d D . .
C66 C 0.5550(5) 0.6604(2) 0.1386(3) 0.0617(19) Uani 1 1 d . . .
H66A H 0.5514 0.6953 0.1406 0.074 Uiso 1 1 calc R . .
H66B H 0.5196 0.6507 0.0984 0.074 Uiso 1 1 calc R . .
C67 C 0.5156(5) 0.6396(3) 0.1816(4) 0.070(2) Uani 1 1 d D . .
H67A H 0.5404 0.6552 0.2204 0.084 Uiso 1 1 calc R . .
H67B H 0.5300 0.6055 0.1867 0.084 Uiso 1 1 calc R . .
C68 C 0.4175(6) 0.6454(4) 0.1611(5) 0.103(3) Uani 1 1 d DU . .
H68A H 0.3975 0.6463 0.1961 0.123 Uiso 1 1 calc R . .
H68B H 0.4025 0.6762 0.1405 0.123 Uiso 1 1 calc R . .
C69 C 0.3704(6) 0.6071(4) 0.1208(5) 0.112(4) Uani 1 1 d D . .
H69A H 0.3081 0.6135 0.1083 0.168 Uiso 1 1 calc R . .
H69B H 0.3821 0.5767 0.1415 0.168 Uiso 1 1 calc R . .
H69C H 0.3899 0.6058 0.0860 0.168 Uiso 1 1 calc R . .
N1 N 0.2850(3) 0.71073(15) 0.31991(19) 0.0367(10) Uani 1 1 d . . .
N2 N 0.9238(3) 0.91321(18) 0.1610(2) 0.0422(11) Uani 1 1 d . . .
N3 N 0.6493(4) 0.64702(17) 0.1472(2) 0.0486(12) 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 O20 1.668(3) . ?
Mo1 O42 1.949(3) . ?
Mo1 O27 1.973(3) . ?
Mo1 O34 2.005(3) . ?
Mo1 O31 2.014(3) . ?
Mo1 Mo4 2.6144(5) . ?
Mo2 O18 1.684(3) . ?
Mo2 O26 1.814(3) . ?
Mo2 O31 1.814(3) . ?
Mo2 O35 2.013(3) . ?
Mo2 O23 2.029(3) . ?
Mo2 Mo8 3.1859(5) . ?
Mo3 O28 1.671(3) . ?
Mo3 O39 1.949(3) . ?
Mo3 O41 1.962(3) . ?
Mo3 O34 2.013(3) . ?
Mo3 O26 2.026(3) . ?
Mo3 Mo5 2.6169(5) . ?
Mo4 O14 1.663(3) . ?
Mo4 O42 1.951(3) . ?
Mo4 O27 1.971(3) . ?
Mo4 O21 1.993(3) . ?
Mo4 O30 2.066(3) . ?
Mo5 O29 1.663(3) . ?
Mo5 O41 1.957(3) . ?
Mo5 O39 1.959(3) . ?
Mo5 O15 2.001(3) . ?
Mo5 O19 2.070(3) . ?
Mo6 O44 1.676(3) . ?
Mo6 O15 1.813(3) . ?
Mo6 O12 1.832(3) . ?
Mo6 O40 2.002(3) . ?
Mo6 O38 2.007(3) . ?
Mo6 Mo7 3.1772(5) . ?
Mo7 O45 1.674(3) . ?
Mo7 O21 1.813(3) . ?
Mo7 O43 1.829(3) . ?
Mo7 O40 2.003(3) . ?
Mo7 O38 2.011(3) . ?
Mo8 O13 1.679(3) . ?
Mo8 O16 1.823(3) . ?
Mo8 O25 1.831(3) . ?
Mo8 O35 2.001(3) . ?
Mo8 O23 2.002(3) . ?
Mo9 O11 1.672(3) . ?
Mo9 O36 1.940(3) . ?
Mo9 O32 1.951(3) . ?
Mo9 O25 2.003(3) . ?
Mo9 O17 2.074(3) . ?
Mo9 Mo10 2.6024(6) . ?
Mo10 O46 1.668(3) . ?
Mo10 O36 1.950(3) . ?
Mo10 O32 1.958(3) . ?
Mo10 O43 1.982(3) . ?
Mo10 O30 2.054(3) . ?
Mo11 O24 1.662(3) . ?
Mo11 O37 1.944(3) . ?
Mo11 O33 1.955(3) . ?
Mo11 O16 1.994(3) . ?
Mo11 O17 2.077(3) . ?
Mo11 Mo12 2.5977(6) . ?
Mo12 O22 1.667(3) . ?
Mo12 O33 1.946(3) . ?
Mo12 O37 1.955(3) . ?
Mo12 O12 2.005(3) . ?
Mo12 O19 2.067(3) . ?
Mo12 O2 2.513(3) . ?
Zn1 O10 1.918(3) . ?
Zn1 O40 1.941(3) . ?
Zn1 O32 1.975(3) . ?
Zn1 O33 1.989(3) . ?
Zn2 O23 1.950(3) . ?
Zn2 O5 1.950(3) . ?
Zn2 O27 1.969(3) . ?
Zn2 O36 2.002(3) . ?
Zn3 O8 1.936(3) . ?
Zn3 O35 1.955(3) . ?
Zn3 O41 1.978(3) . ?
Zn3 O37 1.995(3) . ?
Zn4 O34 1.950(3) 3_666 ?
Zn4 O38 1.959(3) . ?
Zn4 O42 1.978(3) . ?
Zn4 O39 1.983(3) . ?
P1 O2 1.546(3) . ?
P1 O4 1.550(3) . ?
P1 O3 1.557(3) . ?
P1 O1 1.559(3) . ?
O5 C1 1.278(6) . ?
O6 C1 1.247(6) . ?
O7 C14 1.229(6) . ?
O8 C14 1.283(6) 4_676 ?
O9 C21 1.234(6) . ?
O10 C21 1.276(6) 2_546 ?
O34 Zn4 1.950(3) 3_666 ?
C1 C2 1.493(6) . ?
C2 C3 1.382(7) . ?
C2 C7 1.385(7) . ?
C3 C4 1.379(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(7) . ?
C5 C8 1.487(6) . ?
C6 C7 1.390(6) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.392(6) . ?
C8 C9 1.406(6) . ?
C9 C10 1.387(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(6) . ?
C10 C15 1.484(6) . ?
C11 C12 1.381(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(6) . ?
C12 C14 1.509(6) . ?
C13 H13A 0.9500 . ?
C14 O8 1.283(6) 4_475 ?
C15 C16 1.383(7) . ?
C15 C20 1.395(7) . ?
C16 C17 1.387(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(7) . ?
C18 C21 1.506(6) . ?
C19 C20 1.380(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 O10 1.276(6) 2_556 ?
C22 C23 1.519(9) . ?
C22 N1 1.520(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.508(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.498(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.507(9) . ?
C26 N1 1.518(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.513(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.521(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.500(8) . ?
C30 N1 1.517(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.512(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.510(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N1 1.503(7) . ?
C34 C35 1.521(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.496(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.500(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N2 1.509(7) . ?
C38 C39 1.514(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.486(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41A 1.24(3) . ?
C40 C41 1.476(8) . ?
C41 C41A 1.42(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42 C43 1.516(9) . ?
C42 N2 1.518(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.509(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.518(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N2 1.511(8) . ?
C46 C47 1.518(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.499(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.470(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.495(10) . ?
C50 N2 1.532(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.514(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.498(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.500(10) . ?
C54 N3 1.519(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.495(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.510(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.513(9) . ?
C58 N3 1.524(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.469(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.492(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.508(12) . ?
C62 N3 1.523(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.582(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.528(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 C67 1.496(10) . ?
C66 N3 1.534(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.526(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.491(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

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
O20 Mo1 O42 106.38(13) . . ?
O20 Mo1 O27 105.13(13) . . ?
O42 Mo1 O27 93.34(12) . . ?
O20 Mo1 O34 98.31(13) . . ?
O42 Mo1 O34 85.74(11) . . ?
O27 Mo1 O34 155.77(11) . . ?
O20 Mo1 O31 100.73(13) . . ?
O42 Mo1 O31 152.61(12) . . ?
O27 Mo1 O31 83.14(12) . . ?
O34 Mo1 O31 86.62(12) . . ?
O20 Mo1 Mo4 99.60(11) . . ?
O42 Mo1 Mo4 47.95(8) . . ?
O27 Mo1 Mo4 48.44(8) . . ?
O34 Mo1 Mo4 133.40(8) . . ?
O31 Mo1 Mo4 130.91(9) . . ?
O18 Mo2 O26 103.85(15) . . ?
O18 Mo2 O31 103.86(15) . . ?
O26 Mo2 O31 97.70(13) . . ?
O18 Mo2 O35 101.76(14) . . ?
O26 Mo2 O35 88.93(12) . . ?
O31 Mo2 O35 151.09(13) . . ?
O18 Mo2 O23 101.91(14) . . ?
O26 Mo2 O23 151.49(12) . . ?
O31 Mo2 O23 87.76(13) . . ?
O35 Mo2 O23 73.97(12) . . ?
O18 Mo2 Mo8 98.78(11) . . ?
O26 Mo2 Mo8 125.16(9) . . ?
O31 Mo2 Mo8 124.23(10) . . ?
O35 Mo2 Mo8 37.33(8) . . ?
O23 Mo2 Mo8 37.50(8) . . ?
O28 Mo3 O39 106.65(13) . . ?
O28 Mo3 O41 104.80(14) . . ?
O39 Mo3 O41 92.99(11) . . ?
O28 Mo3 O34 98.27(13) . . ?
O39 Mo3 O34 87.17(11) . . ?
O41 Mo3 O34 155.83(11) . . ?
O28 Mo3 O26 100.41(13) . . ?
O39 Mo3 O26 152.81(12) . . ?
O41 Mo3 O26 82.50(11) . . ?
O34 Mo3 O26 86.38(11) . . ?
O28 Mo3 Mo5 99.20(11) . . ?
O39 Mo3 Mo5 48.13(8) . . ?
O41 Mo3 Mo5 48.04(8) . . ?
O34 Mo3 Mo5 135.04(8) . . ?
O26 Mo3 Mo5 130.00(8) . . ?
O14 Mo4 O42 107.18(14) . . ?
O14 Mo4 O27 106.09(14) . . ?
O42 Mo4 O27 93.34(12) . . ?
O14 Mo4 O21 101.27(14) . . ?
O42 Mo4 O21 83.46(12) . . ?
O27 Mo4 O21 152.14(12) . . ?
O14 Mo4 O30 98.51(14) . . ?
O42 Mo4 O30 153.71(12) . . ?
O27 Mo4 O30 84.66(12) . . ?
O21 Mo4 O30 86.20(12) . . ?
O14 Mo4 Mo1 100.94(11) . . ?
O42 Mo4 Mo1 47.88(8) . . ?
O27 Mo4 Mo1 48.51(8) . . ?
O21 Mo4 Mo1 130.63(8) . . ?
O30 Mo4 Mo1 132.63(8) . . ?
O29 Mo5 O41 106.70(14) . . ?
O29 Mo5 O39 107.50(14) . . ?
O41 Mo5 O39 92.82(11) . . ?
O29 Mo5 O15 100.69(14) . . ?
O41 Mo5 O15 151.90(12) . . ?
O39 Mo5 O15 84.75(11) . . ?
O29 Mo5 O19 99.05(13) . . ?
O41 Mo5 O19 83.86(11) . . ?
O39 Mo5 O19 153.02(12) . . ?
O15 Mo5 O19 85.79(12) . . ?
O29 Mo5 Mo3 101.31(11) . . ?
O41 Mo5 Mo3 48.18(8) . . ?
O39 Mo5 Mo3 47.81(8) . . ?
O15 Mo5 Mo3 131.84(8) . . ?
O19 Mo5 Mo3 131.49(8) . . ?
O44 Mo6 O15 104.27(15) . . ?
O44 Mo6 O12 103.22(15) . . ?
O15 Mo6 O12 96.36(14) . . ?
O44 Mo6 O40 101.86(14) . . ?
O15 Mo6 O40 151.73(12) . . ?
O12 Mo6 O40 87.94(13) . . ?
O44 Mo6 O38 102.54(14) . . ?
O15 Mo6 O38 89.37(12) . . ?
O12 Mo6 O38 151.29(13) . . ?
O40 Mo6 O38 74.52(12) . . ?
O44 Mo6 Mo7 99.53(12) . . ?
O15 Mo6 Mo7 125.88(9) . . ?
O12 Mo6 Mo7 124.32(10) . . ?
O40 Mo6 Mo7 37.52(8) . . ?
O38 Mo6 Mo7 37.79(8) . . ?
O45 Mo7 O21 103.36(15) . . ?
O45 Mo7 O43 103.61(15) . . ?
O21 Mo7 O43 97.16(13) . . ?
O45 Mo7 O40 102.89(14) . . ?
O21 Mo7 O40 151.04(12) . . ?
O43 Mo7 O40 88.34(13) . . ?
O45 Mo7 O38 101.37(14) . . ?
O21 Mo7 O38 88.61(12) . . ?
O43 Mo7 O38 152.24(13) . . ?
O40 Mo7 O38 74.40(12) . . ?
O45 Mo7 Mo6 99.44(12) . . ?
O21 Mo7 Mo6 125.01(9) . . ?
O43 Mo7 Mo6 124.84(10) . . ?
O40 Mo7 Mo6 37.48(8) . . ?
O38 Mo7 Mo6 37.70(8) . . ?
O13 Mo8 O16 103.87(15) . . ?
O13 Mo8 O25 103.37(15) . . ?
O16 Mo8 O25 95.89(14) . . ?
O13 Mo8 O35 101.57(14) . . ?
O16 Mo8 O35 89.02(13) . . ?
O25 Mo8 O35 152.57(12) . . ?
O13 Mo8 O23 100.36(15) . . ?
O16 Mo8 O23 153.13(12) . . ?
O25 Mo8 O23 89.59(13) . . ?
O35 Mo8 O23 74.80(12) . . ?
O13 Mo8 Mo2 97.67(12) . . ?
O16 Mo8 Mo2 125.74(10) . . ?
O25 Mo8 Mo2 126.58(10) . . ?
O35 Mo8 Mo2 37.59(8) . . ?
O23 Mo8 Mo2 38.08(8) . . ?
O11 Mo9 O36 106.52(15) . . ?
O11 Mo9 O32 105.60(15) . . ?
O36 Mo9 O32 93.41(12) . . ?
O11 Mo9 O25 100.91(14) . . ?
O36 Mo9 O25 84.09(13) . . ?
O32 Mo9 O25 152.94(13) . . ?
O11 Mo9 O17 98.19(15) . . ?
O36 Mo9 O17 154.87(12) . . ?
O32 Mo9 O17 84.11(12) . . ?
O25 Mo9 O17 86.89(13) . . ?
O11 Mo9 Mo10 99.91(12) . . ?
O36 Mo9 Mo10 48.16(9) . . ?
O32 Mo9 Mo10 48.36(9) . . ?
O25 Mo9 Mo10 131.66(9) . . ?
O17 Mo9 Mo10 132.12(9) . . ?
O46 Mo10 O36 106.19(15) . . ?
O46 Mo10 O32 105.68(16) . . ?
O36 Mo10 O32 92.91(12) . . ?
O46 Mo10 O43 101.77(15) . . ?
O36 Mo10 O43 151.54(12) . . ?
O32 Mo10 O43 84.48(13) . . ?
O46 Mo10 O30 98.83(15) . . ?
O36 Mo10 O30 83.87(12) . . ?
O32 Mo10 O30 155.18(12) . . ?
O43 Mo10 O30 86.78(12) . . ?
O46 Mo10 Mo9 99.72(12) . . ?
O36 Mo10 Mo9 47.85(9) . . ?
O32 Mo10 Mo9 48.15(9) . . ?
O43 Mo10 Mo9 131.79(9) . . ?
O30 Mo10 Mo9 131.41(8) . . ?
O24 Mo11 O37 106.56(15) . . ?
O24 Mo11 O33 106.25(15) . . ?
O37 Mo11 O33 93.36(12) . . ?
O24 Mo11 O16 101.65(15) . . ?
O37 Mo11 O16 84.55(13) . . ?
O33 Mo11 O16 151.40(12) . . ?
O24 Mo11 O17 98.85(15) . . ?
O37 Mo11 O17 154.33(12) . . ?
O33 Mo11 O17 82.79(13) . . ?
O16 Mo11 O17 86.88(13) . . ?
O24 Mo11 Mo12 100.39(12) . . ?
O37 Mo11 Mo12 48.39(9) . . ?
O33 Mo11 Mo12 48.11(9) . . ?
O16 Mo11 Mo12 132.08(9) . . ?
O17 Mo11 Mo12 130.53(9) . . ?
O22 Mo12 O33 105.31(15) . . ?
O22 Mo12 O37 106.95(15) . . ?
O33 Mo12 O37 93.31(12) . . ?
O22 Mo12 O12 99.61(15) . . ?
O33 Mo12 O12 83.90(13) . . ?
O37 Mo12 O12 153.05(12) . . ?
O22 Mo12 O19 97.86(15) . . ?
O33 Mo12 O19 156.38(12) . . ?
O37 Mo12 O19 84.12(12) . . ?
O12 Mo12 O19 87.85(12) . . ?
O22 Mo12 O2 170.32(14) . . ?
O33 Mo12 O2 81.06(11) . . ?
O37 Mo12 O2 79.55(11) . . ?
O12 Mo12 O2 73.52(10) . . ?
O19 Mo12 O2 75.38(10) . . ?
O22 Mo12 Mo11 99.97(12) . . ?
O33 Mo12 Mo11 48.39(9) . . ?
O37 Mo12 Mo11 48.04(9) . . ?
O12 Mo12 Mo11 131.72(9) . . ?
O19 Mo12 Mo11 131.97(8) . . ?
O2 Mo12 Mo11 89.70(7) . . ?
O10 Zn1 O40 119.30(14) . . ?
O10 Zn1 O32 112.00(15) . . ?
O40 Zn1 O32 109.91(12) . . ?
O10 Zn1 O33 103.48(14) . . ?
O40 Zn1 O33 110.75(13) . . ?
O32 Zn1 O33 99.36(13) . . ?
O23 Zn2 O5 119.85(14) . . ?
O23 Zn2 O27 108.19(12) . . ?
O5 Zn2 O27 120.31(14) . . ?
O23 Zn2 O36 108.62(12) . . ?
O5 Zn2 O36 96.42(13) . . ?
O27 Zn2 O36 99.87(12) . . ?
O8 Zn3 O35 118.83(13) . . ?
O8 Zn3 O41 111.69(14) . . ?
O35 Zn3 O41 109.92(12) . . ?
O8 Zn3 O37 107.61(13) . . ?
O35 Zn3 O37 106.56(12) . . ?
O41 Zn3 O37 100.45(12) . . ?
O34 Zn4 O38 124.85(12) 3_666 . ?
O34 Zn4 O42 106.11(11) 3_666 . ?
O38 Zn4 O42 109.17(12) . . ?
O34 Zn4 O39 110.17(11) 3_666 . ?
O38 Zn4 O39 106.20(11) . . ?
O42 Zn4 O39 96.77(11) . . ?
O2 P1 O4 111.42(16) . . ?
O2 P1 O3 108.87(16) . . ?
O4 P1 O3 108.64(15) . . ?
O2 P1 O1 108.30(16) . . ?
O4 P1 O1 108.20(16) . . ?
O3 P1 O1 111.44(15) . . ?
P1 O2 Mo12 127.32(15) . . ?
C1 O5 Zn2 111.3(3) . . ?
C14 O8 Zn3 112.9(3) 4_676 . ?
C21 O10 Zn1 116.7(3) 2_546 . ?
Mo6 O12 Mo12 126.66(16) . . ?
Mo6 O15 Mo5 128.43(16) . . ?
Mo8 O16 Mo11 127.28(16) . . ?
Mo9 O17 Mo11 120.17(14) . . ?
Mo12 O19 Mo5 120.83(14) . . ?
Mo7 O21 Mo4 128.52(15) . . ?
Zn2 O23 Mo8 123.99(15) . . ?
Zn2 O23 Mo2 125.35(15) . . ?
Mo8 O23 Mo2 104.43(13) . . ?
Mo8 O25 Mo9 126.75(16) . . ?
Mo2 O26 Mo3 125.93(15) . . ?
Zn2 O27 Mo4 137.29(16) . . ?
Zn2 O27 Mo1 130.86(15) . . ?
Mo4 O27 Mo1 83.05(11) . . ?
Mo10 O30 Mo4 121.89(14) . . ?
Mo2 O31 Mo1 125.93(15) . . ?
Mo9 O32 Mo10 83.49(12) . . ?
Mo9 O32 Zn1 138.01(17) . . ?
Mo10 O32 Zn1 129.05(15) . . ?
Mo12 O33 Mo11 83.50(12) . . ?
Mo12 O33 Zn1 128.17(15) . . ?
Mo11 O33 Zn1 139.52(17) . . ?
Zn4 O34 Mo1 113.61(13) 3_666 . ?
Zn4 O34 Mo3 117.93(13) 3_666 . ?
Mo1 O34 Mo3 121.32(13) . . ?
Zn3 O35 Mo8 126.37(15) . . ?
Zn3 O35 Mo2 122.86(14) . . ?
Mo8 O35 Mo2 105.08(13) . . ?
Mo9 O36 Mo10 83.99(11) . . ?
Mo9 O36 Zn2 130.61(16) . . ?
Mo10 O36 Zn2 138.86(16) . . ?
Mo11 O37 Mo12 83.57(11) . . ?
Mo11 O37 Zn3 131.93(16) . . ?
Mo12 O37 Zn3 137.23(15) . . ?
Zn4 O38 Mo6 126.39(15) . . ?
Zn4 O38 Mo7 123.08(14) . . ?
Mo6 O38 Mo7 104.51(13) . . ?
Mo3 O39 Mo5 84.06(10) . . ?
Mo3 O39 Zn4 138.22(15) . . ?
Mo5 O39 Zn4 132.25(14) . . ?
Zn1 O40 Mo6 123.95(15) . . ?
Zn1 O40 Mo7 124.89(16) . . ?
Mo6 O40 Mo7 104.99(13) . . ?
Mo5 O41 Mo3 83.78(11) . . ?
Mo5 O41 Zn3 137.88(15) . . ?
Mo3 O41 Zn3 129.80(14) . . ?
Mo1 O42 Mo4 84.17(11) . . ?
Mo1 O42 Zn4 140.00(15) . . ?
Mo4 O42 Zn4 130.01(14) . . ?
Mo7 O43 Mo10 127.30(16) . . ?
O6 C1 O5 124.3(4) . . ?
O6 C1 C2 117.8(5) . . ?
O5 C1 C2 117.8(4) . . ?
C3 C2 C7 118.9(4) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 121.4(5) . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 118.0(4) . . ?
C6 C5 C8 121.5(4) . . ?
C4 C5 C8 120.5(4) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C2 C7 C6 120.5(5) . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C13 C8 C9 118.5(4) . . ?
C13 C8 C5 122.0(4) . . ?
C9 C8 C5 119.5(4) . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 C15 121.3(4) . . ?
C11 C10 C15 119.8(4) . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 C14 118.2(4) . . ?
C13 C12 C14 121.8(4) . . ?
C12 C13 C8 120.6(4) . . ?
C12 C13 H13A 119.7 . . ?
C8 C13 H13A 119.7 . . ?
O7 C14 O8 125.4(4) . 4_475 ?
O7 C14 C12 118.9(4) . . ?
O8 C14 C12 115.7(4) 4_475 . ?
C16 C15 C20 117.9(4) . . ?
C16 C15 C10 121.4(4) . . ?
C20 C15 C10 120.4(4) . . ?
C15 C16 C17 121.0(5) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 C21 120.8(4) . . ?
C17 C18 C21 120.6(4) . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C19 C20 C15 120.7(5) . . ?
C19 C20 H20A 119.6 . . ?
C15 C20 H20A 119.6 . . ?
O9 C21 O10 125.4(4) . 2_556 ?
O9 C21 C18 119.7(4) . . ?
O10 C21 C18 114.8(4) 2_556 . ?
C23 C22 N1 115.3(4) . . ?
C23 C22 H22A 108.5 . . ?
N1 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
N1 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C22 111.9(5) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 112.1(6) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N1 115.9(5) . . ?
C27 C26 H26A 108.3 . . ?
N1 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
N1 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 C28 109.8(6) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 C29 113.5(8) . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N1 116.2(5) . . ?
C31 C30 H30A 108.2 . . ?
N1 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
N1 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 110.7(6) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 113.1(7) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 C35 116.1(4) . . ?
N1 C34 H34A 108.3 . . ?
C35 C34 H34A 108.3 . . ?
N1 C34 H34B 108.3 . . ?
C35 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C34 111.4(5) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 114.9(7) . . ?
C35 C36 H36A 108.5 . . ?
C37 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
C37 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C39 114.5(5) . . ?
N2 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
N2 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 113.4(6) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C41A C40 C41 62.4(14) . . ?
C41A C40 C39 138.6(16) . . ?
C41 C40 C39 113.8(8) . . ?
C41A C41 C40 50.8(12) . . ?
C41A C41 H41A 118.6 . . ?
C40 C41 H41A 118.6 . . ?
C41A C41 H41B 118.6 . . ?
C40 C41 H41B 118.6 . . ?
H41A C41 H41B 116.0 . . ?
C40 C41A C41 66.8(15) . . ?
C40 C41A H41C 117.0 . . ?
C41 C41A H41C 117.0 . . ?
C40 C41A H41D 117.0 . . ?
C41 C41A H41D 117.0 . . ?
H41C C41A H41D 114.1 . . ?
C43 C42 N2 116.5(5) . . ?
C43 C42 H42A 108.2 . . ?
N2 C42 H42A 108.2 . . ?
C43 C42 H42B 108.2 . . ?
N2 C42 H42B 108.2 . . ?
H42A C42 H42B 107.3 . . ?
C44 C43 C42 110.5(6) . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 C45 111.1(7) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 C47 114.9(5) . . ?
N2 C46 H46A 108.6 . . ?
C47 C46 H46A 108.6 . . ?
N2 C46 H46B 108.6 . . ?
C47 C46 H46B 108.6 . . ?
H46A C46 H46B 107.5 . . ?
C48 C47 C46 111.2(7) . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 C47 114.4(9) . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N2 115.1(6) . . ?
C51 C50 H50A 108.5 . . ?
N2 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
N2 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 C52 110.6(7) . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C53 C52 C51 113.9(9) . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N3 116.7(5) . . ?
C55 C54 H54A 108.1 . . ?
N3 C54 H54A 108.1 . . ?
C55 C54 H54B 108.1 . . ?
N3 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
C56 C55 C54 112.6(6) . . ?
C56 C55 H55A 109.1 . . ?
C54 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 C57 112.9(8) . . ?
C55 C56 H56A 109.0 . . ?
C57 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
C57 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 N3 115.7(5) . . ?
C59 C58 H58A 108.4 . . ?
N3 C58 H58A 108.4 . . ?
C59 C58 H58B 108.4 . . ?
N3 C58 H58B 108.4 . . ?
H58A C58 H58B 107.4 . . ?
C60 C59 C58 113.8(6) . . ?
C60 C59 H59A 108.8 . . ?
C58 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 C61 114.1(8) . . ?
C59 C60 H60A 108.7 . . ?
C61 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
C61 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N3 115.0(6) . . ?
C63 C62 H62A 108.5 . . ?
N3 C62 H62A 108.5 . . ?
C63 C62 H62B 108.5 . . ?
N3 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C62 C63 C64 114.5(10) . . ?
C62 C63 H63A 108.6 . . ?
C64 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
C64 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C65 C64 C63 106.1(16) . . ?
C65 C64 H64A 110.5 . . ?
C63 C64 H64A 110.5 . . ?
C65 C64 H64B 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C67 C66 N3 116.2(5) . . ?
C67 C66 H66A 108.2 . . ?
N3 C66 H66A 108.2 . . ?
C67 C66 H66B 108.2 . . ?
N3 C66 H66B 108.2 . . ?
H66A C66 H66B 107.4 . . ?
C66 C67 C68 111.8(7) . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 107.9 . . ?
C69 C68 C67 113.7(8) . . ?
C69 C68 H68A 108.8 . . ?
C67 C68 H68A 108.8 . . ?
C69 C68 H68B 108.8 . . ?
C67 C68 H68B 108.8 . . ?
H68A C68 H68B 107.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C34 N1 C30 111.1(5) . . ?
C34 N1 C26 111.4(4) . . ?
C30 N1 C26 105.9(4) . . ?
C34 N1 C22 106.6(4) . . ?
C30 N1 C22 110.9(4) . . ?
C26 N1 C22 111.1(4) . . ?
C38 N2 C46 111.1(5) . . ?
C38 N2 C42 111.3(5) . . ?
C46 N2 C42 106.0(4) . . ?
C38 N2 C50 106.2(4) . . ?
C46 N2 C50 111.2(5) . . ?
C42 N2 C50 111.1(5) . . ?
C54 N3 C62 111.7(5) . . ?
C54 N3 C58 107.7(4) . . ?
C62 N3 C58 110.8(6) . . ?
C54 N3 C66 109.9(5) . . ?
C62 N3 C66 106.5(5) . . ?
C58 N3 C66 110.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.149
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ds_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1549092'
_audit_update_record             
;
2017-05-10 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[TPA]3[H3PMo12O40][Zn4L2].0.5H2O'
_chemical_name_common            YZU-106
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H204 Mo24 N6 O93 P2 Zn8'
_chemical_formula_weight         6034.29

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'

_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                   17.257(4)
_cell_length_b                   21.715(4)
_cell_length_c                   24.743(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.940(7)
_cell_angle_gamma                90.00
_cell_volume                     9160(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    16054
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.0

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5904
_exptl_absorpt_coefficient_mu    2.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_T_max  0.443
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84825
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16054
_reflns_number_gt                13453
_reflns_threshold_expression     >2sigma(I)

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

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

_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)+(0.0440P)²+55.5191P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16054
_refine_ls_number_parameters     1108
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.062
_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
Mo1 Mo 0.12873(3) 0.30681(2) 0.11906(2) 0.02403(13) Uani 1 1 d . . .
Mo2 Mo -0.26551(3) 0.41772(2) 0.04184(2) 0.02498(13) Uani 1 1 d . . .
Mo3 Mo 0.02463(3) 0.19147(2) 0.14334(2) 0.02343(12) Uani 1 1 d . . .
Mo4 Mo 0.03914(3) 0.44839(2) 0.11414(2) 0.02596(13) Uani 1 1 d . . .
Mo5 Mo -0.03516(3) 0.34026(2) -0.08043(2) 0.02708(13) Uani 1 1 d . . .
Mo6 Mo -0.12186(3) 0.15053(2) 0.03993(2) 0.02928(14) Uani 1 1 d . . .
Mo7 Mo -0.22196(3) 0.33408(3) 0.16028(2) 0.02985(14) Uani 1 1 d . . .
Mo8 Mo 0.07778(3) 0.37742(2) -0.00536(2) 0.02554(13) Uani 1 1 d . . .
Mo9 Mo -0.22887(3) 0.35371(2) -0.06716(2) 0.02525(13) Uani 1 1 d . . .
Mo10 Mo -0.15032(3) 0.20839(2) -0.05349(2) 0.02933(14) Uani 1 1 d . . .
Mo11 Mo -0.16353(3) 0.22295(2) 0.16389(2) 0.02966(14) Uani 1 1 d . . .
Mo12 Mo -0.10486(3) 0.46422(2) 0.13140(2) 0.02812(13) Uani 1 1 d . . .
Zn1 Zn -0.01015(4) 0.33121(3) 0.20484(3) 0.02962(17) Uani 1 1 d . . .
Zn2 Zn -0.28620(4) 0.25777(3) 0.03325(3) 0.03178(18) Uani 1 1 d . . .
Zn3 Zn 0.05495(4) 0.21542(3) 0.00843(3) 0.02830(17) Uani 1 1 d . . .
Zn4 Zn 0.10091(4) 0.52870(3) 0.01258(3) 0.02713(17) Uani 1 1 d . . .
P1 P -0.08608(9) 0.31739(7) 0.05900(6) 0.0228(3) Uani 1 1 d . . .
O44 O -0.1132(2) 0.30863(19) -0.00320(16) 0.0280(9) Uani 1 1 d . . .
O45 O -0.1421(2) 0.36062(18) 0.08480(16) 0.0266(9) Uani 1 1 d . . .
O46 O -0.0030(2) 0.34634(18) 0.06784(16) 0.0259(9) Uani 1 1 d . . .
O43 O -0.0858(2) 0.25330(18) 0.08692(16) 0.0264(9) Uani 1 1 d . . .
O1 O 0.1320(3) 0.1744(2) -0.02635(18) 0.0387(11) Uani 1 1 d . . .
O2 O 0.0733(3) 0.1986(2) -0.1110(2) 0.0444(12) Uani 1 1 d . . .
O3 O -0.3866(3) 0.2173(2) 0.0242(2) 0.0424(12) Uani 1 1 d . . .
O4 O -0.3328(3) 0.1368(2) 0.0725(2) 0.0460(13) Uani 1 1 d . . .
O5 O 0.0265(3) 0.3477(2) 0.27957(19) 0.0433(12) Uani 1 1 d . . .
O6 O -0.0621(3) 0.4222(2) 0.28095(18) 0.0425(12) Uani 1 1 d . . .
O7 O -0.0956(3) 0.5310(2) 0.16431(19) 0.0400(11) Uani 1 1 d . . .
O8 O 0.0935(3) 0.1477(2) 0.18096(19) 0.0388(11) Uani 1 1 d . . .
O9 O -0.1448(2) 0.37034(19) -0.10059(17) 0.0305(10) Uani 1 1 d . . .
O10 O 0.2162(3) 0.2833(2) 0.15192(18) 0.0391(11) Uani 1 1 d . . .
O11 O -0.3483(3) 0.4554(2) 0.0159(2) 0.0402(11) Uani 1 1 d . . .
O12 O -0.2801(3) 0.3288(2) 0.20808(19) 0.0413(11) Uani 1 1 d . . .
O13 O -0.2067(3) 0.1916(2) 0.2129(2) 0.0441(12) Uani 1 1 d . . .
O14 O -0.1774(3) 0.1496(2) -0.0953(2) 0.0424(12) Uani 1 1 d . . .
O15 O -0.1435(3) 0.0787(2) 0.0200(2) 0.0432(12) Uani 1 1 d . . .
O16 O 0.0025(3) 0.3543(2) -0.13681(17) 0.0377(11) Uani 1 1 d . . .
O17 O -0.2930(2) 0.3778(2) 0.10125(18) 0.0322(10) Uani 1 1 d . . .
O18 O -0.0775(3) 0.2521(2) -0.10051(17) 0.0326(10) Uani 1 1 d . . .
O19 O -0.0544(3) 0.19237(19) 0.18460(17) 0.0311(10) Uani 1 1 d . . .
O20 O -0.3046(3) 0.3814(2) -0.11117(19) 0.0433(12) Uani 1 1 d . . .
O21 O -0.2057(3) 0.47620(19) 0.07993(17) 0.0319(10) Uani 1 1 d . . .
O22 O 0.0805(3) 0.5114(2) 0.14473(18) 0.0376(11) Uani 1 1 d . . .
O23 O 0.0915(2) 0.44850(18) 0.04713(16) 0.0259(9) Uani 1 1 d . . .
O24 O 0.1184(2) 0.38414(19) 0.14456(17) 0.0304(10) Uani 1 1 d . . .
O25 O -0.2317(3) 0.2712(2) -0.08064(17) 0.0337(10) Uani 1 1 d . . .
O27 O 0.1421(3) 0.3989(2) -0.04520(18) 0.0356(10) Uani 1 1 d . . .
O28 O -0.2454(2) 0.2627(2) 0.11228(18) 0.0322(10) Uani 1 1 d . . .
O29 O 0.1489(2) 0.32853(19) 0.05162(17) 0.0287(9) Uani 1 1 d . . .
O30 O -0.0206(3) 0.41143(19) 0.16658(16) 0.0300(10) Uani 1 1 d . . .
O31 O -0.1709(3) 0.4182(2) 0.18288(17) 0.0328(10) Uani 1 1 d . . .
O32 O -0.1781(3) 0.15152(19) 0.10801(18) 0.0317(10) Uani 1 1 d . . .
O33 O -0.2007(2) 0.42697(19) -0.01809(17) 0.0290(9) Uani 1 1 d . . .
O34 O 0.0429(2) 0.29545(18) -0.03024(17) 0.0280(9) Uani 1 1 d . . .
O35 O -0.0226(2) 0.13791(19) 0.09218(18) 0.0314(10) Uani 1 1 d . . .
O36 O 0.0546(2) 0.27637(19) 0.16866(16) 0.0295(10) Uani 1 1 d . . .
O37 O -0.0525(2) 0.18250(19) -0.00885(17) 0.0312(10) Uani 1 1 d . . .
O38 O -0.0560(2) 0.47427(19) 0.06587(16) 0.0279(9) Uani 1 1 d . . .
O39 O 0.0827(2) 0.22697(19) 0.08677(17) 0.0303(10) Uani 1 1 d . . .
O40 O -0.2108(2) 0.20074(19) 0.00683(17) 0.0305(10) Uani 1 1 d . . .
O41 O -0.0226(2) 0.41506(18) -0.03556(16) 0.0270(9) Uani 1 1 d . . .
O42 O -0.2785(2) 0.33844(19) 0.00000(17) 0.0310(10) Uani 1 1 d . . .
O26 O -0.1201(2) 0.30132(19) 0.19299(17) 0.0293(9) Uani 1 1 d . . .
C1 C 0.1311(4) 0.1843(3) -0.0774(3) 0.0344(15) Uani 1 1 d . . .
C2 C 0.2104(4) 0.1766(3) -0.0953(3) 0.0320(14) Uani 1 1 d . . .
C3 C 0.2252(4) 0.1962(4) -0.1456(3) 0.0429(18) Uani 1 1 d . . .
H3A H 0.1839 0.2125 -0.1715 0.052 Uiso 1 1 calc R . .
C4 C 0.3004(4) 0.1920(4) -0.1587(3) 0.0439(18) Uani 1 1 d . . .
H4A H 0.3107 0.2059 -0.1933 0.053 Uiso 1 1 calc R . .
C5 C 0.3605(4) 0.1676(3) -0.1211(3) 0.0419(17) Uani 1 1 d . . .
H5A H 0.4120 0.1654 -0.1301 0.050 Uiso 1 1 calc R . .
C6 C 0.3470(4) 0.1464(3) -0.0707(3) 0.0324(15) Uani 1 1 d . . .
C7 C 0.2711(4) 0.1509(3) -0.0589(3) 0.0316(14) Uani 1 1 d . . .
H7A H 0.2603 0.1359 -0.0248 0.038 Uiso 1 1 calc R . .
C8 C 0.4094(4) 0.1212(3) -0.0287(2) 0.0304(14) Uani 1 1 d . . .
C9 C 0.4807(4) 0.1509(3) -0.0144(3) 0.0331(15) Uani 1 1 d . . .
H9A H 0.4922 0.1864 -0.0341 0.040 Uiso 1 1 calc R . .
C10 C 0.5350(4) 0.1295(3) 0.0283(3) 0.0323(14) Uani 1 1 d . . .
C11 C 0.5209(4) 0.0759(3) 0.0559(3) 0.0295(14) Uani 1 1 d . . .
H11A H 0.5595 0.0610 0.0846 0.035 Uiso 1 1 calc R . .
C12 C 0.4504(4) 0.0437(3) 0.0419(2) 0.0281(13) Uani 1 1 d . . .
C13 C 0.3957(4) 0.0684(3) -0.0003(3) 0.0296(14) Uani 1 1 d . . .
H13A H 0.3469 0.0479 -0.0100 0.036 Uiso 1 1 calc R . .
C14 C -0.3881(4) 0.1626(3) 0.0431(3) 0.0362(16) Uani 1 1 d . . .
C15 C 0.0674(4) 0.4862(3) 0.4302(2) 0.0288(14) Uani 1 1 d . . .
C16 C 0.0241(4) 0.4666(3) 0.3805(2) 0.0282(14) Uani 1 1 d . . .
H16A H -0.0196 0.4903 0.3641 0.034 Uiso 1 1 calc R . .
C17 C 0.0435(4) 0.4138(3) 0.3549(2) 0.0306(14) Uani 1 1 d . . .
C18 C 0.1067(4) 0.3783(3) 0.3782(3) 0.0380(16) Uani 1 1 d . . .
H18A H 0.1204 0.3421 0.3604 0.046 Uiso 1 1 calc R . .
C19 C 0.1495(4) 0.3959(3) 0.4272(3) 0.0398(17) Uani 1 1 d . . .
H19A H 0.1927 0.3716 0.4434 0.048 Uiso 1 1 calc R . .
C20 C 0.1299(4) 0.4488(3) 0.4529(3) 0.0349(15) Uani 1 1 d . . .
H20A H 0.1599 0.4602 0.4870 0.042 Uiso 1 1 calc R . .
C21 C -0.0028(4) 0.3942(3) 0.3011(3) 0.0331(15) Uani 1 1 d . . .
C25 C -0.4610(10) 0.4866(7) 0.3265(8) 0.129(5) Uani 1 1 d U . .
H25A H -0.5177 0.4849 0.3117 0.155 Uiso 1 1 calc R . .
H25B H -0.4464 0.5306 0.3302 0.155 Uiso 1 1 calc R . .
C26 C -0.4501(12) 0.4595(8) 0.3820(7) 0.164(8) Uani 1 1 d DU . .
H26A H -0.3986 0.4736 0.4013 0.197 Uiso 1 1 calc R . .
H26B H -0.4466 0.4142 0.3779 0.197 Uiso 1 1 calc R . .
C27 C -0.5105(9) 0.4722(7) 0.4193(9) 0.159(8) Uani 1 1 d D . .
H27A H -0.4948 0.4513 0.4544 0.238 Uiso 1 1 calc R . .
H27B H -0.5618 0.4567 0.4021 0.238 Uiso 1 1 calc R . .
H27C H -0.5138 0.5166 0.4253 0.238 Uiso 1 1 calc R . .
C28 C -0.4409(10) 0.4984(8) 0.2334(6) 0.135(4) Uani 1 1 d DU . .
H28A H -0.4985 0.4988 0.2218 0.162 Uiso 1 1 calc R . .
H28B H -0.4235 0.5416 0.2399 0.162 Uiso 1 1 calc R . .
C29 C -0.4014(10) 0.4710(8) 0.1874(7) 0.147(4) Uani 1 1 d DU . .
H29A H -0.4003 0.4256 0.1911 0.176 Uiso 1 1 calc R . .
H29B H -0.3464 0.4855 0.1919 0.176 Uiso 1 1 calc R . .
C30 C -0.4422(15) 0.4876(13) 0.1290(10) 0.236(11) Uani 1 1 d U . .
H30A H -0.4133 0.4691 0.1020 0.353 Uiso 1 1 calc R . .
H30B H -0.4431 0.5325 0.1246 0.353 Uiso 1 1 calc R . .
H30C H -0.4961 0.4719 0.1234 0.353 Uiso 1 1 calc R . .
C31 C -0.4420(8) 0.3908(7) 0.2767(6) 0.107(4) Uani 1 1 d U . .
H31A H -0.4097 0.3755 0.2498 0.129 Uiso 1 1 calc R . .
H31B H -0.4261 0.3676 0.3111 0.129 Uiso 1 1 calc R . .
C32 C -0.5234(11) 0.3764(10) 0.2564(8) 0.165(7) Uani 1 1 d U . .
H32A H -0.5417 0.4019 0.2238 0.198 Uiso 1 1 calc R . .
H32B H -0.5559 0.3866 0.2848 0.198 Uiso 1 1 calc R . .
C33 C -0.5332(15) 0.3113(11) 0.2421(11) 0.244(14) Uani 1 1 d U . .
H33A H -0.5888 0.3027 0.2293 0.367 Uiso 1 1 calc R . .
H33B H -0.5148 0.2860 0.2743 0.367 Uiso 1 1 calc R . .
H33C H -0.5027 0.3015 0.2129 0.367 Uiso 1 1 calc R . .
C34 C -0.3314(7) 0.4618(6) 0.3031(6) 0.101(4) Uani 1 1 d . . .
H34A H -0.3169 0.4353 0.3357 0.121 Uiso 1 1 calc R . .
H34B H -0.3094 0.4424 0.2727 0.121 Uiso 1 1 calc R . .
C35 C -0.2939(8) 0.5197(6) 0.3142(8) 0.133(6) Uani 1 1 d U . .
H35A H -0.3171 0.5411 0.3432 0.159 Uiso 1 1 calc R . .
H35B H -0.3031 0.5455 0.2809 0.159 Uiso 1 1 calc R . .
C36 C -0.2079(8) 0.5125(8) 0.3321(9) 0.168(8) Uani 1 1 d U . .
H36A H -0.1839 0.5532 0.3392 0.251 Uiso 1 1 calc R . .
H36B H -0.1847 0.4918 0.3033 0.251 Uiso 1 1 calc R . .
H36C H -0.1987 0.4879 0.3657 0.251 Uiso 1 1 calc R . .
C38 C 0.2127(8) 0.6328(6) 0.2784(6) 0.116(4) Uani 1 1 d DU . .
H38A H 0.2004 0.6608 0.3074 0.139 Uiso 1 1 calc R . .
H38B H 0.2705 0.6281 0.2844 0.139 Uiso 1 1 calc R . .
C39 C 0.1940(9) 0.6656(7) 0.2290(6) 0.118(5) Uani 1 1 d DU . .
H39A H 0.1386 0.6789 0.2259 0.142 Uiso 1 1 calc R . .
H39B H 0.1972 0.6366 0.1986 0.142 Uiso 1 1 calc R . .
C40 C 0.2413(8) 0.7202(5) 0.2203(4) 0.098(4) Uani 1 1 d . . .
H40A H 0.2235 0.7369 0.1837 0.147 Uiso 1 1 calc R . .
H40B H 0.2966 0.7085 0.2236 0.147 Uiso 1 1 calc R . .
H40C H 0.2351 0.7515 0.2478 0.147 Uiso 1 1 calc R . .
C41 C 0.2044(8) 0.5643(7) 0.3502(5) 0.113(4) Uani 1 1 d DU . .
H41A H 0.1893 0.6027 0.3674 0.136 Uiso 1 1 calc R . .
H41B H 0.1692 0.5318 0.3604 0.136 Uiso 1 1 calc R . .
C42 C 0.2784(9) 0.5498(7) 0.3769(5) 0.129(6) Uani 1 1 d D . .
H42A H 0.3158 0.5744 0.3593 0.155 Uiso 1 1 calc R . .
H42B H 0.2876 0.5062 0.3682 0.155 Uiso 1 1 calc R . .
C43 C 0.3022(7) 0.5562(7) 0.4344(4) 0.103(4) Uani 1 1 d . . .
H43A H 0.3573 0.5441 0.4439 0.154 Uiso 1 1 calc R . .
H43B H 0.2697 0.5297 0.4538 0.154 Uiso 1 1 calc R . .
H43C H 0.2960 0.5992 0.4449 0.154 Uiso 1 1 calc R . .
C44 C 0.0937(6) 0.5748(6) 0.2775(7) 0.135(7) Uani 1 1 d DU . .
H44A H 0.0807 0.5794 0.2373 0.162 Uiso 1 1 calc R . .
H44B H 0.0759 0.5331 0.2862 0.162 Uiso 1 1 calc R . .
C45 C 0.0448(7) 0.6163(7) 0.2999(6) 0.120(4) Uani 1 1 d DU . .
H45A H 0.0638 0.6585 0.2944 0.143 Uiso 1 1 calc R . .
H45B H 0.0511 0.6090 0.3398 0.143 Uiso 1 1 calc R . .
C46 C -0.0396(6) 0.6141(6) 0.2781(5) 0.089(3) Uani 1 1 d DU . .
H46A H -0.0674 0.6448 0.2969 0.133 Uiso 1 1 calc R . .
H46B H -0.0601 0.5730 0.2840 0.133 Uiso 1 1 calc R . .
H46C H -0.0475 0.6231 0.2388 0.133 Uiso 1 1 calc R . .
C47 C 0.2106(10) 0.5229(7) 0.2608(5) 0.146(7) Uani 1 1 d D . .
H47A H 0.1892 0.5300 0.2219 0.176 Uiso 1 1 calc R . .
H47B H 0.2678 0.5297 0.2642 0.176 Uiso 1 1 calc R . .
C48 C 0.2018(12) 0.4601(8) 0.2691(7) 0.152(6) Uani 1 1 d DU . .
H48A H 0.1480 0.4498 0.2511 0.182 Uiso 1 1 calc R . .
H48B H 0.2020 0.4550 0.3088 0.182 Uiso 1 1 calc R . .
C49 C 0.2525(8) 0.4112(7) 0.2533(6) 0.121(5) Uani 1 1 d U . .
H49A H 0.2330 0.3711 0.2634 0.181 Uiso 1 1 calc R . .
H49B H 0.3061 0.4173 0.2723 0.181 Uiso 1 1 calc R . .
H49C H 0.2522 0.4126 0.2137 0.181 Uiso 1 1 calc R . .
C50 C 0.4461(11) 0.3671(9) -0.0258(8) 0.156(7) Uani 1 1 d DU . .
H50A H 0.4862 0.3668 0.0074 0.188 Uiso 1 1 calc R . .
H50B H 0.4441 0.4090 -0.0419 0.188 Uiso 1 1 calc R . .
C51 C 0.4670(15) 0.3207(11) -0.0666(10) 0.217(9) Uani 1 1 d DU . .
H51A H 0.4721 0.2793 -0.0497 0.261 Uiso 1 1 calc R . .
H51B H 0.4251 0.3192 -0.0988 0.261 Uiso 1 1 calc R . .
C52 C 0.5407(16) 0.3384(14) -0.0836(13) 0.278(12) Uani 1 1 d DU . .
H52A H 0.5547 0.3082 -0.1099 0.417 Uiso 1 1 calc R . .
H52B H 0.5820 0.3398 -0.0516 0.417 Uiso 1 1 calc R . .
H52C H 0.5352 0.3791 -0.1008 0.417 Uiso 1 1 calc R . .
C53 C 0.3262(12) 0.4008(9) 0.0196(8) 0.170(6) Uiso 1 1 d DU . .
H53A H 0.3194 0.4383 -0.0034 0.204 Uiso 1 1 calc R . .
H53B H 0.2731 0.3855 0.0231 0.204 Uiso 1 1 calc R . .
C54 C 0.3626(13) 0.4170(9) 0.0698(8) 0.184(6) Uani 1 1 d DU . .
H54A H 0.4125 0.4377 0.0659 0.220 Uiso 1 1 calc R . .
H54B H 0.3758 0.3791 0.0915 0.220 Uiso 1 1 calc R . .
C55 C 0.3165(9) 0.4589(6) 0.1018(5) 0.121(5) Uani 1 1 d DU . .
H55A H 0.3481 0.4686 0.1372 0.182 Uiso 1 1 calc R . .
H55B H 0.2681 0.4383 0.1077 0.182 Uiso 1 1 calc R . .
H55C H 0.3036 0.4971 0.0812 0.182 Uiso 1 1 calc R . .
C56 C 0.3080(8) 0.3398(7) -0.0641(6) 0.119(5) Uani 1 1 d . . .
H56A H 0.3237 0.3019 -0.0817 0.143 Uiso 1 1 calc R . .
H56B H 0.2565 0.3315 -0.0528 0.143 Uiso 1 1 calc R . .
C57 C 0.2973(10) 0.3857(8) -0.1035(6) 0.141(7) Uani 1 1 d . . .
H57A H 0.3483 0.3952 -0.1151 0.169 Uiso 1 1 calc R . .
H57B H 0.2785 0.4235 -0.0873 0.169 Uiso 1 1 calc R . .
C58 C 0.2406(11) 0.3682(9) -0.1520(6) 0.167(9) Uani 1 1 d . . .
H58A H 0.2355 0.4019 -0.1787 0.251 Uiso 1 1 calc R . .
H58B H 0.1894 0.3599 -0.1410 0.251 Uiso 1 1 calc R . .
H58C H 0.2591 0.3311 -0.1686 0.251 Uiso 1 1 calc R . .
C59 C 0.3778(9) 0.2916(5) 0.0207(6) 0.113(5) Uani 1 1 d DU . .
H59A H 0.3904 0.2594 -0.0049 0.135 Uiso 1 1 calc R . .
H59B H 0.4254 0.2968 0.0484 0.135 Uiso 1 1 calc R . .
C60 C 0.3186(9) 0.2660(7) 0.0491(7) 0.132(5) Uani 1 1 d DU . .
H60A H 0.2747 0.2500 0.0222 0.158 Uiso 1 1 calc R . .
H60B H 0.2977 0.2985 0.0709 0.158 Uiso 1 1 calc R . .
C61 C 0.3521(13) 0.2151(6) 0.0860(6) 0.163(8) Uani 1 1 d U . .
H61A H 0.3112 0.1981 0.1050 0.245 Uiso 1 1 calc R . .
H61B H 0.3952 0.2311 0.1128 0.245 Uiso 1 1 calc R . .
H61C H 0.3720 0.1826 0.0642 0.245 Uiso 1 1 calc R . .
N1 N -0.4212(6) 0.4613(6) 0.2883(5) 0.110(3) Uani 1 1 d U . .
N2 N 0.1815(4) 0.5733(4) 0.2901(3) 0.0604(17) Uani 1 1 d DU . .
N3 N 0.3681(6) 0.3506(4) -0.0114(4) 0.079(2) Uani 1 1 d DU . .
O1W O -0.4029(9) 0.4264(7) -0.2150(6) 0.091(4) Uiso 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O10 1.680(4) . ?
Mo1 O24 1.812(4) . ?
Mo1 O29 1.819(4) . ?
Mo1 O36 2.016(4) . ?
Mo1 O39 2.019(4) . ?
Mo1 Mo3 3.1932(9) . ?
Mo2 O11 1.684(4) . ?
Mo2 O21 1.806(4) . ?
Mo2 O17 1.831(4) . ?
Mo2 O33 2.001(4) . ?
Mo2 O42 2.003(4) . ?
Mo2 Mo9 3.1837(9) . ?
Mo3 O8 1.685(4) . ?
Mo3 O35 1.816(4) . ?
Mo3 O19 1.827(4) . ?
Mo3 O36 1.990(4) . ?
Mo3 O39 1.998(4) . ?
Mo4 O22 1.669(4) . ?
Mo4 O30 1.951(4) . ?
Mo4 O38 1.957(4) . ?
Mo4 O23 2.007(4) . ?
Mo4 O24 2.015(4) . ?
Mo4 Mo12 2.6087(10) . ?
Mo5 O16 1.656(4) . ?
Mo5 O34 1.945(4) . ?
Mo5 O41 1.960(4) . ?
Mo5 O9 1.991(4) . ?
Mo5 O18 2.081(4) . ?
Mo5 Mo8 2.6029(8) . ?
Mo6 O15 1.661(5) . ?
Mo6 O37 1.955(4) . ?
Mo6 O40 1.955(4) . ?
Mo6 O35 1.998(4) . ?
Mo6 O32 2.071(4) . ?
Mo6 Mo10 2.6097(9) . ?
Mo7 O12 1.670(5) . ?
Mo7 O26 1.951(4) . ?
Mo7 O28 1.956(4) . ?
Mo7 O17 1.995(4) . ?
Mo7 O31 2.068(4) . ?
Mo7 Mo11 2.6116(9) . ?
Mo8 O27 1.661(4) . ?
Mo8 O34 1.948(4) . ?
Mo8 O41 1.956(4) . ?
Mo8 O23 2.007(4) . ?
Mo8 O29 2.021(4) . ?
Mo9 O20 1.678(4) . ?
Mo9 O9 1.814(4) . ?
Mo9 O25 1.821(4) . ?
Mo9 O42 2.012(4) . ?
Mo9 O33 2.014(4) . ?
Mo10 O14 1.664(4) . ?
Mo10 O37 1.951(4) . ?
Mo10 O40 1.956(4) . ?
Mo10 O25 1.999(4) . ?
Mo10 O18 2.071(4) . ?
Mo11 O13 1.663(5) . ?
Mo11 O26 1.952(4) . ?
Mo11 O28 1.952(4) . ?
Mo11 O19 1.987(4) . ?
Mo11 O32 2.067(4) . ?
Mo12 O7 1.659(4) . ?
Mo12 O30 1.948(4) . ?
Mo12 O38 1.952(4) . ?
Mo12 O21 2.008(4) . ?
Mo12 O31 2.090(4) . ?
Zn1 O5 1.893(5) . ?
Zn1 O36 1.944(4) . ?
Zn1 O30 1.977(4) . ?
Zn1 O26 1.984(4) . ?
Zn2 O3 1.925(5) . ?
Zn2 O42 1.949(4) . ?
Zn2 O28 1.976(4) . ?
Zn2 O40 1.980(4) . ?
Zn3 O1 1.914(4) . ?
Zn3 O39 1.939(4) . ?
Zn3 O37 1.971(4) . ?
Zn3 O34 1.979(4) . ?
Zn4 O23 1.958(4) . ?
Zn4 O33 1.959(4) 3_565 ?
Zn4 O41 1.970(4) 3_565 ?
Zn4 O38 1.976(4) 3_565 ?
P1 O44 1.549(4) . ?
P1 O46 1.550(4) . ?
P1 O43 1.554(4) . ?
P1 O45 1.554(4) . ?
O1 C1 1.280(8) . ?
O2 C1 1.235(8) . ?
O3 C14 1.278(8) . ?
O4 C14 1.241(8) . ?
O5 C21 1.281(8) . ?
O6 C21 1.229(8) . ?
O33 Zn4 1.959(4) 3_565 ?
O38 Zn4 1.976(4) 3_565 ?
O41 Zn4 1.970(4) 3_565 ?
C1 C2 1.511(10) . ?
C2 C3 1.377(10) . ?
C2 C7 1.387(9) . ?
C3 C4 1.388(10) . ?
C4 C5 1.386(10) . ?
C5 C6 1.382(9) . ?
C6 C7 1.389(9) . ?
C6 C8 1.481(9) . ?
C8 C13 1.384(9) . ?
C8 C9 1.385(9) . ?
C9 C10 1.380(9) . ?
C10 C11 1.389(9) . ?
C10 C14 1.503(9) 1_655 ?
C11 C12 1.400(9) . ?
C12 C13 1.400(9) . ?
C12 C15 1.482(9) 2_545 ?
C14 C10 1.503(9) 1_455 ?
C15 C20 1.396(9) . ?
C15 C16 1.403(9) . ?
C15 C12 1.482(9) 2 ?
C16 C17 1.376(9) . ?
C17 C18 1.385(9) . ?
C17 C21 1.505(9) . ?
C18 C19 1.371(10) . ?
C19 C20 1.381(9) . ?
C25 N1 1.367(18) . ?
C25 C26 1.48(2) . ?
C26 C27 1.520(15) . ?
C28 C29 1.537(10) . ?
C28 N1 1.571(17) . ?
C29 C30 1.55(3) . ?
C31 C32 1.45(2) . ?
C31 N1 1.587(17) . ?
C32 C33 1.46(3) . ?
C34 C35 1.421(16) . ?
C34 N1 1.536(15) . ?
C35 C36 1.488(18) . ?
C38 C39 1.407(13) . ?
C38 N2 1.446(13) . ?
C39 C40 1.473(16) . ?
C41 C42 1.381(13) . ?
C41 N2 1.490(13) . ?
C42 C43 1.423(15) . ?
C44 C45 1.406(14) . ?
C44 N2 1.500(11) . ?
C45 C46 1.474(13) . ?
C47 C48 1.390(15) . ?
C47 N2 1.445(15) . ?
C48 C49 1.47(2) . ?
C50 N3 1.489(19) . ?
C50 C51 1.509(17) . ?
C51 C52 1.453(18) . ?
C53 C54 1.35(2) . ?
C53 N3 1.573(15) . ?
C54 C55 1.509(10) . ?
C56 C57 1.387(18) . ?
C56 N3 1.552(15) . ?
C57 C58 1.48(2) . ?
C59 C60 1.440(14) . ?
C59 N3 1.502(14) . ?
C60 C61 1.491(19) . ?

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 O24 104.1(2) . . ?
O10 Mo1 O29 103.7(2) . . ?
O24 Mo1 O29 97.03(19) . . ?
O10 Mo1 O36 102.3(2) . . ?
O24 Mo1 O36 89.17(18) . . ?
O29 Mo1 O36 150.85(17) . . ?
O10 Mo1 O39 101.5(2) . . ?
O24 Mo1 O39 151.52(18) . . ?
O29 Mo1 O39 88.82(18) . . ?
O36 Mo1 O39 73.24(17) . . ?
O10 Mo1 Mo3 99.24(16) . . ?
O24 Mo1 Mo3 124.91(14) . . ?
O29 Mo1 Mo3 124.72(13) . . ?
O36 Mo1 Mo3 36.86(12) . . ?
O39 Mo1 Mo3 37.13(12) . . ?
O11 Mo2 O21 103.8(2) . . ?
O11 Mo2 O17 103.0(2) . . ?
O21 Mo2 O17 96.4(2) . . ?
O11 Mo2 O33 102.0(2) . . ?
O21 Mo2 O33 88.66(18) . . ?
O17 Mo2 O33 152.44(18) . . ?
O11 Mo2 O42 101.6(2) . . ?
O21 Mo2 O42 151.96(19) . . ?
O17 Mo2 O42 89.20(19) . . ?
O33 Mo2 O42 74.56(17) . . ?
O11 Mo2 Mo9 99.09(17) . . ?
O21 Mo2 Mo9 125.21(14) . . ?
O17 Mo2 Mo9 125.71(14) . . ?
O33 Mo2 Mo9 37.69(12) . . ?
O42 Mo2 Mo9 37.63(12) . . ?
O8 Mo3 O35 103.1(2) . . ?
O8 Mo3 O19 102.8(2) . . ?
O35 Mo3 O19 95.9(2) . . ?
O8 Mo3 O36 102.8(2) . . ?
O35 Mo3 O36 151.57(18) . . ?
O19 Mo3 O36 89.68(18) . . ?
O8 Mo3 O39 102.5(2) . . ?
O35 Mo3 O39 88.77(18) . . ?
O19 Mo3 O39 152.45(18) . . ?
O36 Mo3 O39 74.26(17) . . ?
O8 Mo3 Mo1 100.18(17) . . ?
O35 Mo3 Mo1 125.16(14) . . ?
O19 Mo3 Mo1 125.98(13) . . ?
O36 Mo3 Mo1 37.44(12) . . ?
O39 Mo3 Mo1 37.60(12) . . ?
O22 Mo4 O30 105.6(2) . . ?
O22 Mo4 O38 107.5(2) . . ?
O30 Mo4 O38 92.53(17) . . ?
O22 Mo4 O23 99.1(2) . . ?
O30 Mo4 O23 154.40(17) . . ?
O38 Mo4 O23 86.46(17) . . ?
O22 Mo4 O24 100.4(2) . . ?
O30 Mo4 O24 82.21(18) . . ?
O38 Mo4 O24 152.00(17) . . ?
O23 Mo4 O24 86.75(17) . . ?
O22 Mo4 Mo12 99.74(17) . . ?
O30 Mo4 Mo12 47.95(12) . . ?
O38 Mo4 Mo12 48.05(12) . . ?
O23 Mo4 Mo12 134.21(12) . . ?
O24 Mo4 Mo12 129.65(13) . . ?
O16 Mo5 O34 107.9(2) . . ?
O16 Mo5 O41 107.6(2) . . ?
O34 Mo5 O41 92.77(17) . . ?
O16 Mo5 O9 102.2(2) . . ?
O34 Mo5 O9 149.43(17) . . ?
O41 Mo5 O9 83.51(17) . . ?
O16 Mo5 O18 97.9(2) . . ?
O34 Mo5 O18 82.81(17) . . ?
O41 Mo5 O18 154.29(17) . . ?
O9 Mo5 O18 87.55(17) . . ?
O16 Mo5 Mo8 101.32(16) . . ?
O34 Mo5 Mo8 48.09(12) . . ?
O41 Mo5 Mo8 48.27(12) . . ?
O9 Mo5 Mo8 130.86(12) . . ?
O18 Mo5 Mo8 130.67(12) . . ?
O15 Mo6 O37 106.3(2) . . ?
O15 Mo6 O40 105.9(2) . . ?
O37 Mo6 O40 93.41(18) . . ?
O15 Mo6 O35 101.2(2) . . ?
O37 Mo6 O35 84.41(18) . . ?
O40 Mo6 O35 152.32(17) . . ?
O15 Mo6 O32 98.0(2) . . ?
O37 Mo6 O32 155.24(17) . . ?
O40 Mo6 O32 84.16(18) . . ?
O35 Mo6 O32 86.46(18) . . ?
O15 Mo6 Mo10 100.75(17) . . ?
O37 Mo6 Mo10 48.02(13) . . ?
O40 Mo6 Mo10 48.17(13) . . ?
O35 Mo6 Mo10 131.58(13) . . ?
O32 Mo6 Mo10 131.91(12) . . ?
O12 Mo7 O26 106.4(2) . . ?
O12 Mo7 O28 106.6(2) . . ?
O26 Mo7 O28 92.92(18) . . ?
O12 Mo7 O17 100.5(2) . . ?
O26 Mo7 O17 152.67(18) . . ?
O28 Mo7 O17 83.52(18) . . ?
O12 Mo7 O31 98.4(2) . . ?
O26 Mo7 O31 83.77(17) . . ?
O28 Mo7 O31 154.64(17) . . ?
O17 Mo7 O31 87.99(18) . . ?
O12 Mo7 Mo11 100.60(17) . . ?
O26 Mo7 Mo11 48.00(12) . . ?
O28 Mo7 Mo11 48.00(13) . . ?
O17 Mo7 Mo11 130.90(13) . . ?
O31 Mo7 Mo11 131.40(12) . . ?
O27 Mo8 O34 105.7(2) . . ?
O27 Mo8 O41 106.8(2) . . ?
O34 Mo8 O41 92.81(17) . . ?
O27 Mo8 O23 98.4(2) . . ?
O34 Mo8 O23 155.04(17) . . ?
O41 Mo8 O23 86.22(16) . . ?
O27 Mo8 O29 99.9(2) . . ?
O34 Mo8 O29 82.24(17) . . ?
O41 Mo8 O29 153.14(17) . . ?
O23 Mo8 O29 87.42(16) . . ?
O27 Mo8 Mo5 99.13(16) . . ?
O34 Mo8 Mo5 47.99(12) . . ?
O41 Mo8 Mo5 48.42(12) . . ?
O23 Mo8 Mo5 134.42(12) . . ?
O29 Mo8 Mo5 129.89(12) . . ?
O20 Mo9 O9 103.3(2) . . ?
O20 Mo9 O25 103.8(2) . . ?
O9 Mo9 O25 96.5(2) . . ?
O20 Mo9 O42 101.9(2) . . ?
O9 Mo9 O42 151.94(17) . . ?
O25 Mo9 O42 89.21(19) . . ?
O20 Mo9 O33 101.4(2) . . ?
O9 Mo9 O33 89.00(18) . . ?
O25 Mo9 O33 152.16(17) . . ?
O42 Mo9 O33 74.10(17) . . ?
O20 Mo9 Mo2 98.96(18) . . ?
O9 Mo9 Mo2 125.27(13) . . ?
O25 Mo9 Mo2 125.54(14) . . ?
O42 Mo9 Mo2 37.45(12) . . ?
O33 Mo9 Mo2 37.41(12) . . ?
O14 Mo10 O37 105.4(2) . . ?
O14 Mo10 O40 106.1(2) . . ?
O37 Mo10 O40 93.48(18) . . ?
O14 Mo10 O25 101.6(2) . . ?
O37 Mo10 O25 152.65(17) . . ?
O40 Mo10 O25 83.34(18) . . ?
O14 Mo10 O18 98.0(2) . . ?
O37 Mo10 O18 84.42(18) . . ?
O40 Mo10 O18 155.43(17) . . ?
O25 Mo10 O18 87.39(18) . . ?
O14 Mo10 Mo6 100.18(18) . . ?
O37 Mo10 Mo6 48.13(13) . . ?
O40 Mo10 Mo6 48.13(12) . . ?
O25 Mo10 Mo6 130.70(13) . . ?
O18 Mo10 Mo6 132.15(12) . . ?
O13 Mo11 O26 106.1(2) . . ?
O13 Mo11 O28 107.3(2) . . ?
O26 Mo11 O28 93.05(17) . . ?
O13 Mo11 O19 100.9(2) . . ?
O26 Mo11 O19 84.38(17) . . ?
O28 Mo11 O19 151.27(18) . . ?
O13 Mo11 O32 99.1(2) . . ?
O26 Mo11 O32 154.30(17) . . ?
O28 Mo11 O32 83.90(18) . . ?
O19 Mo11 O32 86.21(18) . . ?
O13 Mo11 Mo7 100.89(18) . . ?
O26 Mo11 Mo7 48.00(12) . . ?
O28 Mo11 Mo7 48.14(13) . . ?
O19 Mo11 Mo7 131.52(13) . . ?
O32 Mo11 Mo7 131.63(12) . . ?
O7 Mo12 O30 106.7(2) . . ?
O7 Mo12 O38 106.8(2) . . ?
O30 Mo12 O38 92.77(17) . . ?
O7 Mo12 O21 101.9(2) . . ?
O30 Mo12 O21 150.86(17) . . ?
O38 Mo12 O21 84.40(17) . . ?
O7 Mo12 O31 98.0(2) . . ?
O30 Mo12 O31 83.48(17) . . ?
O38 Mo12 O31 154.97(17) . . ?
O21 Mo12 O31 86.98(18) . . ?
O7 Mo12 Mo4 100.00(18) . . ?
O30 Mo12 Mo4 48.04(13) . . ?
O38 Mo12 Mo4 48.22(12) . . ?
O21 Mo12 Mo4 131.87(13) . . ?
O31 Mo12 Mo4 131.31(12) . . ?
O5 Zn1 O36 115.89(19) . . ?
O5 Zn1 O30 107.02(19) . . ?
O36 Zn1 O30 109.58(18) . . ?
O5 Zn1 O26 111.9(2) . . ?
O36 Zn1 O26 109.68(18) . . ?
O30 Zn1 O26 101.77(17) . . ?
O3 Zn2 O42 118.75(19) . . ?
O3 Zn2 O28 108.4(2) . . ?
O42 Zn2 O28 109.39(18) . . ?
O3 Zn2 O40 107.57(19) . . ?
O42 Zn2 O40 109.35(18) . . ?
O28 Zn2 O40 102.08(18) . . ?
O1 Zn3 O39 115.40(19) . . ?
O1 Zn3 O37 115.4(2) . . ?
O39 Zn3 O37 109.96(18) . . ?
O1 Zn3 O34 102.72(19) . . ?
O39 Zn3 O34 111.14(17) . . ?
O37 Zn3 O34 100.89(17) . . ?
O23 Zn4 O33 122.59(17) . 3_565 ?
O23 Zn4 O41 108.55(17) . 3_565 ?
O33 Zn4 O41 108.08(17) 3_565 3_565 ?
O23 Zn4 O38 110.70(16) . 3_565 ?
O33 Zn4 O38 106.88(17) 3_565 3_565 ?
O41 Zn4 O38 97.01(17) 3_565 3_565 ?
O44 P1 O46 108.7(2) . . ?
O44 P1 O43 108.1(2) . . ?
O46 P1 O43 111.2(2) . . ?
O44 P1 O45 111.8(2) . . ?
O46 P1 O45 108.5(2) . . ?
O43 P1 O45 108.5(2) . . ?
C1 O1 Zn3 117.5(4) . . ?
C14 O3 Zn2 116.8(4) . . ?
C21 O5 Zn1 117.5(4) . . ?
Mo9 O9 Mo5 128.1(2) . . ?
Mo2 O17 Mo7 127.3(2) . . ?
Mo10 O18 Mo5 120.6(2) . . ?
Mo3 O19 Mo11 128.3(2) . . ?
Mo2 O21 Mo12 127.5(2) . . ?
Zn4 O23 Mo8 114.26(19) . . ?
Zn4 O23 Mo4 116.1(2) . . ?
Mo8 O23 Mo4 120.70(19) . . ?
Mo1 O24 Mo4 127.5(2) . . ?
Mo9 O25 Mo10 127.8(2) . . ?
Mo11 O28 Mo7 83.85(17) . . ?
Mo11 O28 Zn2 137.2(2) . . ?
Mo7 O28 Zn2 130.7(2) . . ?
Mo1 O29 Mo8 126.4(2) . . ?
Mo12 O30 Mo4 84.01(16) . . ?
Mo12 O30 Zn1 137.6(2) . . ?
Mo4 O30 Zn1 131.5(2) . . ?
Mo7 O31 Mo12 120.5(2) . . ?
Mo11 O32 Mo6 121.9(2) . . ?
Zn4 O33 Mo2 125.7(2) 3_565 . ?
Zn4 O33 Mo9 123.9(2) 3_565 . ?
Mo2 O33 Mo9 104.90(18) . . ?
Mo5 O34 Mo8 83.92(16) . . ?
Mo5 O34 Zn3 139.3(2) . . ?
Mo8 O34 Zn3 130.2(2) . . ?
Mo3 O35 Mo6 127.6(2) . . ?
Zn1 O36 Mo3 124.9(2) . . ?
Zn1 O36 Mo1 122.9(2) . . ?
Mo3 O36 Mo1 105.71(19) . . ?
Mo10 O37 Mo6 83.84(17) . . ?
Mo10 O37 Zn3 136.1(2) . . ?
Mo6 O37 Zn3 129.8(2) . . ?
Mo12 O38 Mo4 83.72(16) . . ?
Mo12 O38 Zn4 131.2(2) . 3_565 ?
Mo4 O38 Zn4 138.9(2) . 3_565 ?
Zn3 O39 Mo3 125.3(2) . . ?
Zn3 O39 Mo1 121.8(2) . . ?
Mo3 O39 Mo1 105.27(19) . . ?
Mo6 O40 Mo10 83.70(17) . . ?
Mo6 O40 Zn2 136.4(2) . . ?
Mo10 O40 Zn2 130.9(2) . . ?
Mo8 O41 Mo5 83.31(16) . . ?
Mo8 O41 Zn4 139.1(2) . 3_565 ?
Mo5 O41 Zn4 131.1(2) . 3_565 ?
Zn2 O42 Mo2 124.3(2) . . ?
Zn2 O42 Mo9 124.3(2) . . ?
Mo2 O42 Mo9 104.92(19) . . ?
Mo7 O26 Mo11 84.00(16) . . ?
Mo7 O26 Zn1 136.2(2) . . ?
Mo11 O26 Zn1 130.1(2) . . ?
O2 C1 O1 126.2(6) . . ?
O2 C1 C2 120.3(6) . . ?
O1 C1 C2 113.4(6) . . ?
C3 C2 C7 118.9(6) . . ?
C3 C2 C1 122.3(6) . . ?
C7 C2 C1 118.8(6) . . ?
C2 C3 C4 120.2(6) . . ?
C5 C4 C3 119.9(7) . . ?
C6 C5 C4 121.2(7) . . ?
C5 C6 C7 117.6(6) . . ?
C5 C6 C8 123.4(6) . . ?
C7 C6 C8 119.0(6) . . ?
C2 C7 C6 122.2(6) . . ?
C13 C8 C9 118.1(6) . . ?
C13 C8 C6 119.9(6) . . ?
C9 C8 C6 121.8(6) . . ?
C10 C9 C8 120.6(6) . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 C14 119.6(6) . 1_655 ?
C11 C10 C14 119.7(6) . 1_655 ?
C10 C11 C12 120.5(6) . . ?
C11 C12 C13 116.9(6) . . ?
C11 C12 C15 122.7(6) . 2_545 ?
C13 C12 C15 120.4(6) . 2_545 ?
C8 C13 C12 123.2(6) . . ?
O4 C14 O3 125.3(6) . . ?
O4 C14 C10 119.7(6) . 1_455 ?
O3 C14 C10 115.0(6) . 1_455 ?
C20 C15 C16 116.7(6) . . ?
C20 C15 C12 120.4(6) . 2 ?
C16 C15 C12 122.9(5) . 2 ?
C17 C16 C15 121.4(6) . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 C21 120.6(6) . . ?
C18 C17 C21 119.1(6) . . ?
C19 C18 C17 119.6(6) . . ?
C18 C19 C20 120.2(6) . . ?
C19 C20 C15 121.8(6) . . ?
O6 C21 O5 125.4(6) . . ?
O6 C21 C17 120.9(6) . . ?
O5 C21 C17 113.6(6) . . ?
N1 C25 C26 118.4(14) . . ?
C25 C26 C27 119.3(16) . . ?
C29 C28 N1 112.4(13) . . ?
C28 C29 C30 114.3(16) . . ?
C32 C31 N1 116.8(13) . . ?
C31 C32 C33 111.3(19) . . ?
C35 C34 N1 117.7(11) . . ?
C34 C35 C36 111.5(12) . . ?
C39 C38 N2 125.7(13) . . ?
C38 C39 C40 118.5(12) . . ?
C42 C41 N2 126.1(13) . . ?
C41 C42 C43 123.9(14) . . ?
C45 C44 N2 125.5(13) . . ?
C44 C45 C46 117.1(12) . . ?
C48 C47 N2 128.0(17) . . ?
C47 C48 C49 126.0(18) . . ?
N3 C50 C51 108.6(17) . . ?
C52 C51 C50 109(2) . . ?
C54 C53 N3 116.5(15) . . ?
C53 C54 C55 115.6(17) . . ?
C57 C56 N3 118.8(15) . . ?
C56 C57 C58 112.7(17) . . ?
C60 C59 N3 123.9(13) . . ?
C59 C60 C61 110.3(14) . . ?
C25 N1 C34 115.4(13) . . ?
C25 N1 C28 109.0(12) . . ?
C34 N1 C28 106.1(11) . . ?
C25 N1 C31 112.9(12) . . ?
C34 N1 C31 104.0(10) . . ?
C28 N1 C31 109.0(11) . . ?
C47 N2 C38 114.1(11) . . ?
C47 N2 C41 110.0(9) . . ?
C38 N2 C41 105.6(9) . . ?
C47 N2 C44 109.2(10) . . ?
C38 N2 C44 109.6(9) . . ?
C41 N2 C44 108.2(10) . . ?
C50 N3 C59 107.5(11) . . ?
C50 N3 C56 110.2(11) . . ?
C59 N3 C56 108.7(10) . . ?
C50 N3 C53 116.8(13) . . ?
C59 N3 C53 110.8(11) . . ?
C56 N3 C53 102.4(11) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.742
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.139
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis'
