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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_ZnP2Mo5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H52 Mo5 N12 O29 P2 Zn'
_chemical_formula_weight         1868.03

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                   10.1704(6)
_cell_length_b                   21.3474(12)
_cell_length_c                   29.3979(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5890(10)
_cell_angle_gamma                90.00
_cell_volume                     6382.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35473
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      25.00

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3704
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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            35473
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11070
_reflns_number_gt                9213
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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)+(0.1000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11070
_refine_ls_number_parameters     865
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.24687(5) 0.15513(2) 0.420605(17) 0.01788(15) Uani 1 1 d . . .
Mo2 Mo 0.23194(5) 0.08182(2) 0.318443(17) 0.01650(14) Uani 1 1 d . . .
Mo4 Mo 0.29769(5) 0.33237(2) 0.284027(18) 0.02002(15) Uani 1 1 d . . .
Mo5 Mo 0.22997(5) 0.32258(2) 0.395755(17) 0.02119(15) Uani 1 1 d . . .
Mo3 Mo 0.27579(5) 0.18949(2) 0.236359(17) 0.01761(15) Uani 1 1 d . . .
Zn1 Zn -0.24312(7) 0.17666(3) 0.33272(2) 0.02150(18) Uani 1 1 d . . .
P1 P 0.44400(14) 0.20912(7) 0.33813(5) 0.0155(3) Uani 1 1 d . . .
P2 P 0.06975(15) 0.22158(7) 0.32728(5) 0.0171(3) Uani 1 1 d . . .
O23 O 0.1750(4) 0.12174(19) 0.26119(13) 0.0207(9) Uani 1 1 d . . .
O9 O 0.2404(4) 0.2425(2) 0.42631(13) 0.0232(9) Uani 1 1 d . . .
O22 O -0.0639(4) 0.1980(2) 0.31139(14) 0.0234(9) Uani 1 1 d . . .
O21 O 0.3671(4) 0.27237(18) 0.33921(13) 0.0204(9) Uani 1 1 d . . .
O20 O 0.4346(4) 0.3780(2) 0.28121(15) 0.0278(10) Uani 1 1 d . . .
O19 O 0.2177(4) 0.36662(19) 0.33873(14) 0.0246(10) Uani 1 1 d . . .
O18 O 0.3685(4) 0.26595(18) 0.24647(13) 0.0195(9) Uani 1 1 d . . .
O17 O 0.1505(4) 0.24619(19) 0.28616(13) 0.0196(9) Uani 1 1 d . . .
O16 O 0.4367(4) 0.18138(18) 0.38596(13) 0.0175(9) Uani 1 1 d . . .
O15 O 0.3973(4) 0.1490(2) 0.20924(14) 0.0251(10) Uani 1 1 d . . .
N4 N -0.2562(5) 0.1106(2) 0.27463(17) 0.0212(11) Uani 1 1 d . . .
O14 O 0.0608(4) 0.27315(19) 0.36276(14) 0.0221(9) Uani 1 1 d . . .
O13 O 0.0951(4) 0.1357(2) 0.44095(15) 0.0276(10) Uani 1 1 d . . .
N3 N -0.5880(5) 0.0002(2) 0.42903(16) 0.0201(11) Uani 1 1 d . . .
H3B H -0.6108 0.0314 0.4122 0.024 Uiso 1 1 calc R . .
O12 O 0.1169(5) 0.3627(2) 0.42637(15) 0.0288(10) Uani 1 1 d . . .
O11 O 0.2835(4) 0.08190(18) 0.38203(13) 0.0192(9) Uani 1 1 d . . .
N6 N -0.0359(5) -0.0457(2) 0.18103(18) 0.0254(12) Uani 1 1 d . . .
H6A H -0.1017 -0.0700 0.1755 0.031 Uiso 1 1 calc R . .
C14 C -0.1490(6) 0.0867(3) 0.2542(2) 0.0217(13) Uani 1 1 d . . .
H14A H -0.0675 0.1051 0.2596 0.026 Uiso 1 1 calc R . .
O10 O 0.3462(4) 0.1343(2) 0.46597(14) 0.0273(10) Uani 1 1 d . . .
N2 N -0.4682(5) -0.0702(2) 0.46303(18) 0.0252(12) Uani 1 1 d . . .
O24 O -0.1959(5) 0.2284(2) 0.39253(16) 0.0337(11) Uani 1 1 d D . .
C5 C -0.2291(7) -0.0229(3) 0.4163(2) 0.0289(15) Uani 1 1 d . . .
H5A H -0.2208 -0.0620 0.4301 0.035 Uiso 1 1 calc R . .
O8 O 0.0966(4) 0.0340(2) 0.32027(15) 0.0262(10) Uani 1 1 d . . .
N1 N -0.2529(5) 0.0931(2) 0.37400(17) 0.0231(12) Uani 1 1 d . . .
O7 O 0.3740(4) 0.16379(18) 0.30409(13) 0.0160(8) Uani 1 1 d . . .
C8 C -0.6535(7) -0.1233(3) 0.5061(2) 0.0273(15) Uani 1 1 d . . .
H8A H -0.6028 -0.1533 0.5212 0.033 Uiso 1 1 calc R . .
C17 C -0.2835(6) 0.0096(3) 0.2168(2) 0.0279(15) Uani 1 1 d . . .
H17A H -0.2935 -0.0242 0.1972 0.034 Uiso 1 1 calc R . .
O6 O 0.1726(4) 0.2105(2) 0.19237(14) 0.0305(11) Uani 1 1 d . . .
C18 C -0.0403(6) 0.0082(3) 0.2042(2) 0.0211(13) Uani 1 1 d . . .
C24 C 0.0934(6) -0.0559(3) 0.1674(2) 0.0245(14) Uani 1 1 d . . .
O5 O 0.3766(5) 0.3527(2) 0.41588(16) 0.0341(11) Uani 1 1 d . . .
C13 C -0.1570(6) 0.0348(3) 0.2249(2) 0.0220(13) Uani 1 1 d . . .
O4 O 0.3518(4) 0.0334(2) 0.29928(15) 0.0282(10) Uani 1 1 d . . .
C1 C -0.3507(6) 0.0070(3) 0.41370(19) 0.0200(13) Uani 1 1 d . . .
C3 C -0.1369(6) 0.0652(3) 0.3782(2) 0.0243(14) Uani 1 1 d . . .
H3A H -0.0632 0.0861 0.3674 0.029 Uiso 1 1 calc R . .
O3 O 0.1869(4) 0.3683(2) 0.24782(15) 0.0301(11) Uani 1 1 d . . .
N5 N 0.0808(5) 0.0326(2) 0.20668(17) 0.0212(11) Uani 1 1 d . . .
C20 C 0.3006(7) -0.0022(3) 0.1761(3) 0.0356(17) Uani 1 1 d . . .
H20A H 0.3499 0.0313 0.1871 0.043 Uiso 1 1 calc R . .
C19 C 0.1662(6) -0.0063(3) 0.1836(2) 0.0258(14) Uani 1 1 d . . .
C15 C -0.3731(7) 0.0847(3) 0.2660(2) 0.0279(15) Uani 1 1 d . . .
H15A H -0.4473 0.1011 0.2799 0.033 Uiso 1 1 calc R . .
C2 C -0.3574(6) 0.0650(3) 0.39137(19) 0.0201(13) Uani 1 1 d . . .
H2A H -0.4387 0.0846 0.3886 0.024 Uiso 1 1 calc R . .
C16 C -0.3873(6) 0.0336(3) 0.2368(2) 0.0293(15) Uani 1 1 d . . .
H16A H -0.4701 0.0166 0.2313 0.035 Uiso 1 1 calc R . .
C11 C -0.8073(7) -0.0294(3) 0.4620(2) 0.0302(15) Uani 1 1 d . . .
H11A H -0.8565 0.0023 0.4485 0.036 Uiso 1 1 calc R . .
C7 C -0.5976(6) -0.0807(3) 0.4770(2) 0.0227(14) Uani 1 1 d . . .
C23 C 0.1493(7) -0.1064(3) 0.1437(2) 0.0316(16) Uani 1 1 d . . .
H23A H 0.1004 -0.1405 0.1335 0.038 Uiso 1 1 calc R . .
C12 C -0.6737(6) -0.0355(3) 0.4550(2) 0.0213(13) Uani 1 1 d . . .
C6 C -0.4667(6) -0.0207(3) 0.4339(2) 0.0187(12) Uani 1 1 d . . .
C21 C 0.3570(7) -0.0491(4) 0.1520(2) 0.0384(18) Uani 1 1 d . . .
H21A H 0.4460 -0.0467 0.1453 0.046 Uiso 1 1 calc R . .
C9 C -0.7858(8) -0.1198(3) 0.5121(2) 0.0341(17) Uani 1 1 d . . .
H9A H -0.8262 -0.1488 0.5310 0.041 Uiso 1 1 calc R . .
C10 C -0.8637(7) -0.0738(3) 0.4906(2) 0.0315(16) Uani 1 1 d . . .
H10A H -0.9538 -0.0730 0.4956 0.038 Uiso 1 1 calc R . .
N9 N 0.2743(6) 0.8121(3) 0.40208(18) 0.0286(13) Uani 1 1 d . . .
H9B H 0.1923 0.8218 0.4009 0.034 Uiso 1 1 calc R . .
C35 C 0.3756(8) 0.8900(3) 0.3474(2) 0.0358(17) Uani 1 1 d . . .
H35A H 0.2994 0.9118 0.3396 0.043 Uiso 1 1 calc R . .
C25 C 0.2538(8) 0.7249(3) 0.4578(2) 0.0368(17) Uani 1 1 d . . .
C31 C 0.4898(7) 0.8081(3) 0.3904(2) 0.0315(16) Uani 1 1 d . . .
N8 N 0.4572(6) 0.7625(3) 0.4217(2) 0.0374(14) Uani 1 1 d . . .
H8B H 0.5102 0.7365 0.4347 0.045 Uiso 1 1 calc R . .
C30 C 0.3287(7) 0.7663(3) 0.4277(2) 0.0323(16) Uani 1 1 d . . .
C36 C 0.3741(7) 0.8407(3) 0.3782(2) 0.0287(15) Uani 1 1 d . . .
C32 C 0.6090(8) 0.8238(4) 0.3719(3) 0.0434(19) Uani 1 1 d . . .
H32A H 0.6854 0.8024 0.3799 0.052 Uiso 1 1 calc R . .
C34 C 0.4941(8) 0.9049(4) 0.3291(2) 0.0422(19) Uani 1 1 d . . .
H34A H 0.4984 0.9375 0.3082 0.051 Uiso 1 1 calc R . .
C29 C 0.1257(8) 0.7368(4) 0.4690(3) 0.0410(18) Uani 1 1 d . . .
H29A H 0.0831 0.7718 0.4570 0.049 Uiso 1 1 calc R . .
C42 C 0.1665(7) 0.6757(3) 0.3435(2) 0.0324(16) Uani 1 1 d . . .
N10 N 0.1607(7) 0.8088(3) 0.2588(2) 0.0514(18) Uani 1 1 d . . .
H10B H 0.1064 0.8339 0.2455 0.062 Uiso 1 1 calc R . .
N12 N 0.2449(8) 0.6344(3) 0.3611(2) 0.0507(18) Uani 1 1 d . . .
H12A H 0.3284 0.6316 0.3571 0.061 Uiso 1 1 calc R . .
C40 C 0.3732(6) 0.7728(3) 0.2708(2) 0.0223(14) Uani 1 1 d . . .
H40A H 0.4624 0.7757 0.2644 0.027 Uiso 1 1 calc R . .
C41 C 0.3354(6) 0.7309(4) 0.3001(3) 0.0357(18) Uani 1 1 d . . .
H41A H 0.3976 0.7049 0.3139 0.043 Uiso 1 1 calc R . .
C38 C 0.1165(6) 0.7648(3) 0.2899(2) 0.0287(15) Uani 1 1 d . . .
H38A H 0.0274 0.7626 0.2965 0.034 Uiso 1 1 calc R . .
C37 C 0.2043(6) 0.7244(3) 0.3111(2) 0.0248(14) Uani 1 1 d . . .
N11 N 0.0420(7) 0.6669(3) 0.3573(2) 0.0494(18) Uani 1 1 d . . .
H11B H -0.0246 0.6895 0.3496 0.059 Uiso 1 1 calc R . .
C4 C -0.1198(7) 0.0069(3) 0.3977(2) 0.0325(16) Uani 1 1 d . . .
H4A H -0.0375 -0.0121 0.3984 0.039 Uiso 1 1 calc R . .
C39 C 0.2909(7) 0.8114(4) 0.2496(2) 0.0371(18) Uani 1 1 d . . .
H39A H 0.3224 0.8401 0.2286 0.045 Uiso 1 1 calc R . .
N7 N 0.2506(8) 0.6343(3) 0.5034(2) 0.0529(19) Uani 1 1 d . . .
H7A H 0.2896 0.6015 0.5137 0.063 Uiso 1 1 calc R . .
C33 C 0.6108(8) 0.8726(4) 0.3409(2) 0.045(2) Uani 1 1 d . . .
H33A H 0.6897 0.8842 0.3276 0.054 Uiso 1 1 calc R . .
C22 C 0.2844(7) -0.1010(4) 0.1369(3) 0.0395(18) Uani 1 1 d . . .
H22A H 0.3279 -0.1331 0.1218 0.047 Uiso 1 1 calc R . .
C28 C 0.0593(9) 0.6972(4) 0.4981(3) 0.054(2) Uani 1 1 d . . .
H28A H -0.0277 0.7050 0.5057 0.064 Uiso 1 1 calc R . .
C26 C 0.3167(9) 0.6725(4) 0.4755(3) 0.0432(19) Uani 1 1 d . . .
H26A H 0.4035 0.6640 0.4681 0.052 Uiso 1 1 calc R . .
C27 C 0.1252(10) 0.6454(4) 0.5158(3) 0.053(2) Uani 1 1 d . . .
H27A H 0.0834 0.6186 0.5360 0.063 Uiso 1 1 calc R . .
C48 C 0.1678(14) 0.5955(4) 0.3875(3) 0.069(3) Uani 1 1 d . . .
C43 C 0.0390(12) 0.6156(5) 0.3859(3) 0.062(3) Uani 1 1 d . . .
C44 C -0.0613(15) 0.5843(6) 0.4081(4) 0.104(5) Uani 1 1 d . . .
H44A H -0.1492 0.5959 0.4055 0.125 Uiso 1 1 calc R . .
O2 O 0.1472(4) 0.16611(18) 0.35008(13) 0.0177(9) Uiso 1 1 d . . .
O1W O 0.5814(5) 0.2648(2) 0.43834(17) 0.0356(11) Uiso 1 1 d D . .
O2W O 0.0070(6) 0.4136(3) 0.1852(2) 0.0512(14) Uiso 1 1 d D . .
O3W O 0.1507(6) 0.1659(3) 0.5394(2) 0.0568(16) Uiso 1 1 d D . .
O4W O 0.0123(6) 0.8336(3) 0.3859(2) 0.0593(16) Uiso 1 1 d D . .
O5W O 0.6815(6) 0.7308(3) 0.4762(2) 0.0569(16) Uiso 1 1 d D . .
C46 C 0.0829(13) 0.5148(6) 0.4354(4) 0.090(4) Uiso 1 1 d . . .
H46A H 0.0987 0.4780 0.4516 0.107 Uiso 1 1 calc R . .
C47 C 0.1991(14) 0.5419(6) 0.4125(5) 0.098(4) Uiso 1 1 d . . .
H47A H 0.2833 0.5250 0.4145 0.118 Uiso 1 1 calc R . .
C45 C -0.0167(14) 0.5315(6) 0.4361(4) 0.092(4) Uiso 1 1 d . . .
H45A H -0.0766 0.5117 0.4551 0.111 Uiso 1 1 calc R . .
O1 O 0.5855(4) 0.21883(19) 0.32308(14) 0.0211(9) Uani 1 1 d . . .
H5 H 0.081(3) 0.411(3) 0.1738(17) 0.032 Uiso 1 1 d D . .
H6 H 0.008(5) 0.399(3) 0.2116(9) 0.032 Uiso 1 1 d D . .
H9 H 0.023(5) 0.859(2) 0.4075(15) 0.032 Uiso 1 1 d D . .
H10 H -0.061(3) 0.816(3) 0.389(2) 0.032 Uiso 1 1 d D . .
H3 H 0.542(5) 0.2336(17) 0.427(2) 0.032 Uiso 1 1 d D . .
H4 H 0.526(4) 0.2927(18) 0.444(2) 0.032 Uiso 1 1 d D . .
H7 H 0.208(4) 0.1942(18) 0.539(2) 0.032 Uiso 1 1 d D . .
H11 H 0.621(4) 0.705(2) 0.471(2) 0.032 Uiso 1 1 d D . .
H8 H 0.178(5) 0.1342(16) 0.526(2) 0.032 Uiso 1 1 d D . .
H12 H 0.739(4) 0.713(2) 0.4925(19) 0.032 Uiso 1 1 d D . .
H1 H -0.267(4) 0.241(3) 0.403(2) 0.032 Uiso 1 1 d D . .
H2 H -0.169(5) 0.254(2) 0.3731(18) 0.032 Uiso 1 1 d 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 O13 1.712(4) . ?
Mo1 O10 1.723(4) . ?
Mo1 O9 1.874(4) . ?
Mo1 O11 1.969(4) . ?
Mo1 O16 2.263(4) . ?
Mo1 O2 2.310(4) . ?
Mo2 O4 1.700(4) . ?
Mo2 O8 1.715(4) . ?
Mo2 O11 1.936(4) . ?
Mo2 O23 1.969(4) . ?
Mo2 O2 2.205(4) . ?
Mo2 O7 2.311(4) . ?
Mo4 O20 1.701(4) . ?
Mo4 O3 1.722(4) . ?
Mo4 O18 1.940(4) . ?
Mo4 O19 1.952(4) . ?
Mo4 O21 2.179(4) . ?
Mo4 O17 2.373(4) . ?
Mo5 O12 1.699(4) . ?
Mo5 O5 1.723(5) . ?
Mo5 O19 1.925(4) . ?
Mo5 O9 1.933(4) . ?
Mo5 O14 2.231(4) . ?
Mo5 O21 2.430(4) . ?
Mo3 O15 1.711(4) . ?
Mo3 O6 1.717(4) . ?
Mo3 O18 1.907(4) . ?
Mo3 O23 1.921(4) . ?
Mo3 O17 2.296(4) . ?
Mo3 O7 2.285(4) . ?
Zn1 O1 1.979(4) 1_455 ?
Zn1 O22 1.987(4) . ?
Zn1 O24 2.127(5) . ?
Zn1 N1 2.160(5) . ?
Zn1 N4 2.218(5) . ?
P1 O1 1.524(4) . ?
P1 O16 1.528(4) . ?
P1 O7 1.559(4) . ?
P1 O21 1.561(4) . ?
P2 O22 1.518(4) . ?
P2 O14 1.520(4) . ?
P2 O17 1.559(4) . ?
P2 O2 1.569(4) . ?
N4 C15 1.333(8) . ?
N4 C14 1.351(8) . ?
N3 C6 1.317(7) . ?
N3 C12 1.392(8) . ?
N3 H3B 0.8600 . ?
N6 C18 1.339(8) . ?
N6 C24 1.396(8) . ?
N6 H6A 0.8600 . ?
C14 C13 1.403(9) . ?
C14 H14A 0.9300 . ?
N2 C6 1.360(8) . ?
N2 C7 1.401(8) . ?
O24 H1 0.837(10) . ?
O24 H2 0.836(10) . ?
C5 C4 1.397(10) . ?
C5 C1 1.394(9) . ?
C5 H5A 0.9300 . ?
N1 C3 1.326(8) . ?
N1 C2 1.327(8) . ?
C8 C9 1.361(10) . ?
C8 C7 1.376(9) . ?
C8 H8A 0.9300 . ?
C17 C16 1.317(9) . ?
C17 C13 1.412(9) . ?
C17 H17A 0.9300 . ?
C18 N5 1.339(8) . ?
C18 C13 1.455(8) . ?
C24 C19 1.375(9) . ?
C24 C23 1.407(9) . ?
C1 C2 1.403(8) . ?
C1 C6 1.451(8) . ?
C3 C4 1.381(9) . ?
C3 H3A 0.9300 . ?
N5 C19 1.385(8) . ?
C20 C21 1.357(10) . ?
C20 C19 1.389(9) . ?
C20 H20A 0.9300 . ?
C15 C16 1.394(9) . ?
C15 H15A 0.9300 . ?
C2 H2A 0.9300 . ?
C16 H16A 0.9300 . ?
C11 C10 1.394(9) . ?
C11 C12 1.382(9) . ?
C11 H11A 0.9300 . ?
C7 C12 1.392(9) . ?
C23 C22 1.396(10) . ?
C23 H23A 0.9300 . ?
C21 C22 1.401(10) . ?
C21 H21A 0.9300 . ?
C9 C10 1.407(10) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
N9 C30 1.348(9) . ?
N9 C36 1.382(9) . ?
N9 H9B 0.8600 . ?
C35 C36 1.389(10) . ?
C35 C34 1.363(11) . ?
C35 H35A 0.9300 . ?
C25 C29 1.371(11) . ?
C25 C26 1.386(11) . ?
C25 C30 1.470(10) . ?
C31 C32 1.374(11) . ?
C31 N8 1.382(9) . ?
C31 C36 1.411(10) . ?
N8 C30 1.323(9) . ?
N8 H8B 0.8600 . ?
C32 C33 1.386(11) . ?
C32 H32A 0.9300 . ?
C34 C33 1.412(12) . ?
C34 H34A 0.9300 . ?
C29 C28 1.384(11) . ?
C29 H29A 0.9300 . ?
C42 N12 1.293(10) . ?
C42 N11 1.347(10) . ?
C42 C37 1.464(10) . ?
N10 C38 1.388(9) . ?
N10 C39 1.355(10) . ?
N10 H10B 0.8600 . ?
N12 C48 1.386(12) . ?
N12 H12A 0.8600 . ?
C40 C39 1.325(10) . ?
C40 C41 1.304(10) . ?
C40 H40A 0.9300 . ?
C41 C37 1.382(9) . ?
C41 H41A 0.9300 . ?
C38 C37 1.387(9) . ?
C38 H38A 0.9300 . ?
N11 C43 1.382(11) . ?
N11 H11B 0.8600 . ?
C4 H4A 0.9300 . ?
C39 H39A 0.9300 . ?
N7 C26 1.342(10) . ?
N7 C27 1.350(12) . ?
N7 H7A 0.8600 . ?
C33 H33A 0.9300 . ?
C22 H22A 0.9300 . ?
C28 C27 1.392(12) . ?
C28 H28A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C48 C43 1.378(16) . ?
C48 C47 1.394(16) . ?
C43 C44 1.389(14) . ?
C44 C45 1.466(17) . ?
C44 H44A 0.9300 . ?
O1W H3 0.842(10) . ?
O1W H4 0.840(10) . ?
O2W H5 0.833(10) . ?
O2W H6 0.839(10) . ?
O3W H7 0.840(10) . ?
O3W H8 0.837(10) . ?
O4W H9 0.843(10) . ?
O4W H10 0.845(10) . ?
O5W H11 0.841(10) . ?
O5W H12 0.844(10) . ?
C46 C45 1.075(15) . ?
C46 C47 1.484(17) . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9300 . ?
C45 H45A 0.9300 . ?
O1 Zn1 1.979(4) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Mo1 O10 101.0(2) . . ?
O13 Mo1 O9 100.2(2) . . ?
O10 Mo1 O9 102.1(2) . . ?
O13 Mo1 O11 100.7(2) . . ?
O10 Mo1 O11 97.34(19) . . ?
O9 Mo1 O11 148.08(17) . . ?
O13 Mo1 O16 173.62(17) . . ?
O10 Mo1 O16 85.20(18) . . ?
O9 Mo1 O16 79.92(16) . . ?
O11 Mo1 O16 76.71(15) . . ?
O13 Mo1 O2 87.10(17) . . ?
O10 Mo1 O2 165.70(18) . . ?
O9 Mo1 O2 87.93(16) . . ?
O11 Mo1 O2 69.36(15) . . ?
O16 Mo1 O2 86.53(14) . . ?
O4 Mo2 O8 103.1(2) . . ?
O4 Mo2 O11 97.6(2) . . ?
O8 Mo2 O11 100.35(19) . . ?
O4 Mo2 O23 100.7(2) . . ?
O8 Mo2 O23 93.16(19) . . ?
O11 Mo2 O23 154.10(17) . . ?
O4 Mo2 O2 157.14(18) . . ?
O8 Mo2 O2 98.92(18) . . ?
O11 Mo2 O2 72.25(15) . . ?
O23 Mo2 O2 83.95(15) . . ?
O4 Mo2 O7 87.05(18) . . ?
O8 Mo2 O7 163.72(18) . . ?
O11 Mo2 O7 90.69(15) . . ?
O23 Mo2 O7 72.25(15) . . ?
O2 Mo2 O7 72.96(14) . . ?
O20 Mo4 O3 104.2(2) . . ?
O20 Mo4 O18 94.67(19) . . ?
O3 Mo4 O18 102.6(2) . . ?
O20 Mo4 O19 100.0(2) . . ?
O3 Mo4 O19 93.85(19) . . ?
O18 Mo4 O19 154.55(17) . . ?
O20 Mo4 O21 96.52(19) . . ?
O3 Mo4 O21 157.96(19) . . ?
O18 Mo4 O21 82.81(16) . . ?
O19 Mo4 O21 75.00(16) . . ?
O20 Mo4 O17 164.05(17) . . ?
O3 Mo4 O17 87.29(19) . . ?
O18 Mo4 O17 71.74(15) . . ?
O19 Mo4 O17 90.02(16) . . ?
O21 Mo4 O17 74.00(14) . . ?
O12 Mo5 O5 102.6(2) . . ?
O12 Mo5 O19 100.18(19) . . ?
O5 Mo5 O19 99.5(2) . . ?
O12 Mo5 O9 103.53(19) . . ?
O5 Mo5 O9 97.3(2) . . ?
O19 Mo5 O9 147.06(17) . . ?
O12 Mo5 O14 86.91(19) . . ?
O5 Mo5 O14 170.49(19) . . ?
O19 Mo5 O14 79.03(17) . . ?
O9 Mo5 O14 79.76(16) . . ?
O12 Mo5 O21 168.80(18) . . ?
O5 Mo5 O21 84.18(18) . . ?
O19 Mo5 O21 69.64(15) . . ?
O9 Mo5 O21 84.20(15) . . ?
O14 Mo5 O21 86.52(14) . . ?
O15 Mo3 O6 102.7(2) . . ?
O15 Mo3 O18 98.42(18) . . ?
O6 Mo3 O18 101.1(2) . . ?
O15 Mo3 O23 100.81(19) . . ?
O6 Mo3 O23 99.1(2) . . ?
O18 Mo3 O23 148.24(16) . . ?
O15 Mo3 O17 166.26(17) . . ?
O6 Mo3 O17 90.21(18) . . ?
O18 Mo3 O17 74.12(15) . . ?
O23 Mo3 O17 81.53(16) . . ?
O15 Mo3 O7 88.48(18) . . ?
O6 Mo3 O7 167.79(17) . . ?
O18 Mo3 O7 81.87(15) . . ?
O23 Mo3 O7 73.65(15) . . ?
O17 Mo3 O7 79.14(14) . . ?
O1 Zn1 O22 131.28(17) 1_455 . ?
O1 Zn1 O24 94.20(18) 1_455 . ?
O22 Zn1 O24 86.66(18) . . ?
O1 Zn1 N1 114.24(18) 1_455 . ?
O22 Zn1 N1 114.48(18) . . ?
O24 Zn1 N1 88.60(19) . . ?
O1 Zn1 N4 97.65(18) 1_455 . ?
O22 Zn1 N4 87.20(18) . . ?
O24 Zn1 N4 167.94(19) . . ?
N1 Zn1 N4 84.52(19) . . ?
O1 P1 O16 112.0(2) . . ?
O1 P1 O7 108.9(2) . . ?
O16 P1 O7 108.9(2) . . ?
O1 P1 O21 111.3(2) . . ?
O16 P1 O21 106.7(2) . . ?
O7 P1 O21 108.9(2) . . ?
O22 P2 O14 113.1(2) . . ?
O22 P2 O17 110.5(2) . . ?
O14 P2 O17 108.9(2) . . ?
O22 P2 O2 109.0(2) . . ?
O14 P2 O2 106.7(2) . . ?
O17 P2 O2 108.6(2) . . ?
Mo3 O23 Mo2 119.8(2) . . ?
Mo1 O9 Mo5 147.2(2) . . ?
P2 O22 Zn1 143.2(3) . . ?
P1 O21 Mo4 130.7(2) . . ?
P1 O21 Mo5 133.4(2) . . ?
Mo4 O21 Mo5 93.80(14) . . ?
Mo5 O19 Mo4 120.7(2) . . ?
Mo3 O18 Mo4 121.9(2) . . ?
P2 O17 Mo3 128.1(2) . . ?
P2 O17 Mo4 128.2(2) . . ?
Mo3 O17 Mo4 92.14(14) . . ?
P1 O16 Mo1 124.0(2) . . ?
C15 N4 C14 118.7(5) . . ?
C15 N4 Zn1 117.2(4) . . ?
C14 N4 Zn1 122.7(4) . . ?
P2 O14 Mo5 126.1(2) . . ?
C6 N3 C12 110.3(5) . . ?
C6 N3 H3B 124.9 . . ?
C12 N3 H3B 124.9 . . ?
Mo2 O11 Mo1 120.39(19) . . ?
C18 N6 C24 108.4(5) . . ?
C18 N6 H6A 125.8 . . ?
C24 N6 H6A 125.8 . . ?
N4 C14 C13 121.9(6) . . ?
N4 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C6 N2 C7 109.0(5) . . ?
Zn1 O24 H1 107(5) . . ?
Zn1 O24 H2 81(5) . . ?
H1 O24 H2 110.2(18) . . ?
C4 C5 C1 118.6(6) . . ?
C4 C5 H5A 120.7 . . ?
C1 C5 H5A 120.7 . . ?
C3 N1 C2 118.5(5) . . ?
C3 N1 Zn1 112.1(4) . . ?
C2 N1 Zn1 129.1(4) . . ?
P1 O7 Mo3 127.1(2) . . ?
P1 O7 Mo2 129.4(2) . . ?
Mo3 O7 Mo2 94.15(14) . . ?
C9 C8 C7 117.3(6) . . ?
C9 C8 H8A 121.4 . . ?
C7 C8 H8A 121.4 . . ?
C16 C17 C13 120.6(6) . . ?
C16 C17 H17A 119.7 . . ?
C13 C17 H17A 119.7 . . ?
N6 C18 N5 109.1(5) . . ?
N6 C18 C13 125.5(6) . . ?
N5 C18 C13 125.4(5) . . ?
C19 C24 N6 106.6(6) . . ?
C19 C24 C23 122.9(6) . . ?
N6 C24 C23 130.4(6) . . ?
C17 C13 C14 116.9(6) . . ?
C17 C13 C18 121.7(6) . . ?
C14 C13 C18 121.5(6) . . ?
C2 C1 C5 117.9(6) . . ?
C2 C1 C6 121.0(5) . . ?
C5 C1 C6 121.1(5) . . ?
N1 C3 C4 123.5(6) . . ?
N1 C3 H3A 118.3 . . ?
C4 C3 H3A 118.3 . . ?
C18 N5 C19 108.8(5) . . ?
C21 C20 C19 117.3(7) . . ?
C21 C20 H20A 121.3 . . ?
C19 C20 H20A 121.3 . . ?
C24 C19 C20 121.3(6) . . ?
C24 C19 N5 107.1(5) . . ?
C20 C19 N5 131.6(6) . . ?
N4 C15 C16 121.9(6) . . ?
N4 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
N1 C2 C1 122.9(6) . . ?
N1 C2 H2A 118.5 . . ?
C1 C2 H2A 118.5 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C10 C11 C12 115.9(6) . . ?
C10 C11 H11A 122.0 . . ?
C12 C11 H11A 122.0 . . ?
C12 C7 N2 105.8(5) . . ?
C12 C7 C8 121.1(6) . . ?
N2 C7 C8 133.1(6) . . ?
C22 C23 C24 114.3(6) . . ?
C22 C23 H23A 122.9 . . ?
C24 C23 H23A 122.9 . . ?
C7 C12 C11 122.6(6) . . ?
C7 C12 N3 106.6(5) . . ?
C11 C12 N3 130.7(6) . . ?
N3 C6 N2 108.3(5) . . ?
N3 C6 C1 125.6(5) . . ?
N2 C6 C1 126.0(5) . . ?
C20 C21 C22 121.7(7) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C8 C9 C10 122.3(6) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C11 C10 C9 120.8(7) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C30 N9 C36 107.7(6) . . ?
C30 N9 H9B 126.1 . . ?
C36 N9 H9B 126.1 . . ?
C36 C35 C34 116.7(7) . . ?
C36 C35 H35A 121.6 . . ?
C34 C35 H35A 121.6 . . ?
C29 C25 C26 119.7(7) . . ?
C29 C25 C30 122.2(7) . . ?
C26 C25 C30 118.1(7) . . ?
C32 C31 N8 130.8(7) . . ?
C32 C31 C36 121.0(7) . . ?
N8 C31 C36 108.2(6) . . ?
C30 N8 C31 106.8(6) . . ?
C30 N8 H8B 126.6 . . ?
C31 N8 H8B 126.6 . . ?
N8 C30 N9 111.8(6) . . ?
N8 C30 C25 124.1(7) . . ?
N9 C30 C25 124.0(7) . . ?
C35 C36 N9 132.8(7) . . ?
C35 C36 C31 121.7(7) . . ?
N9 C36 C31 105.5(6) . . ?
C31 C32 C33 117.5(8) . . ?
C31 C32 H32A 121.3 . . ?
C33 C32 H32A 121.3 . . ?
C35 C34 C33 122.3(7) . . ?
C35 C34 H34A 118.9 . . ?
C33 C34 H34A 118.9 . . ?
C25 C29 C28 120.4(8) . . ?
C25 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
N12 C42 N11 111.3(7) . . ?
N12 C42 C37 125.4(7) . . ?
N11 C42 C37 123.2(7) . . ?
C38 N10 C39 118.9(7) . . ?
C38 N10 H10B 120.6 . . ?
C39 N10 H10B 120.6 . . ?
C42 N12 C48 106.4(8) . . ?
C42 N12 H12A 126.8 . . ?
C48 N12 H12A 126.8 . . ?
C39 C40 C41 123.2(6) . . ?
C39 C40 H40A 118.4 . . ?
C41 C40 H40A 118.4 . . ?
C40 C41 C37 121.1(7) . . ?
C40 C41 H41A 119.5 . . ?
C37 C41 H41A 119.5 . . ?
N10 C38 C37 120.4(6) . . ?
N10 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C41 C37 C38 116.8(7) . . ?
C41 C37 C42 118.9(6) . . ?
C38 C37 C42 124.3(6) . . ?
C42 N11 C43 108.6(8) . . ?
C42 N11 H11B 125.7 . . ?
C43 N11 H11B 125.7 . . ?
C5 C4 C3 118.4(6) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C40 C39 N10 119.7(7) . . ?
C40 C39 H39A 120.2 . . ?
N10 C39 H39A 120.2 . . ?
C26 N7 C27 122.6(8) . . ?
C26 N7 H7A 118.7 . . ?
C27 N7 H7A 118.7 . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C23 C22 C21 122.4(6) . . ?
C23 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
C27 C28 C29 118.8(8) . . ?
C27 C28 H28A 120.6 . . ?
C29 C28 H28A 120.6 . . ?
N7 C26 C25 119.2(8) . . ?
N7 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
N7 C27 C28 119.3(8) . . ?
N7 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C43 C48 N12 109.7(8) . . ?
C43 C48 C47 119.0(11) . . ?
N12 C48 C47 131.3(13) . . ?
C48 C43 N11 104.0(8) . . ?
C48 C43 C44 122.5(11) . . ?
N11 C43 C44 133.5(12) . . ?
C45 C44 C43 114.2(14) . . ?
C45 C44 H44A 122.9 . . ?
C43 C44 H44A 122.9 . . ?
P2 O2 Mo2 129.2(2) . . ?
P2 O2 Mo1 132.4(2) . . ?
Mo2 O2 Mo1 97.24(15) . . ?
H3 O1W H4 108.9(18) . . ?
H5 O2W H6 110.3(18) . . ?
H7 O3W H8 109.8(18) . . ?
H9 O4W H10 108.1(18) . . ?
H11 O5W H12 108.6(18) . . ?
C45 C46 C47 129.4(16) . . ?
C45 C46 H46A 115.3 . . ?
C47 C46 H46A 115.3 . . ?
C48 C47 C46 112.4(13) . . ?
C48 C47 H47A 123.8 . . ?
C46 C47 H47A 123.8 . . ?
C46 C45 C44 122.1(16) . . ?
C46 C45 H45A 119.0 . . ?
C44 C45 H45A 119.0 . . ?
P1 O1 Zn1 136.8(3) . 1_655 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         3.781
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.175
_database_code_depnum_ccdc_archive 'CCDC 1017803'
