# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a01_sq
_database_code_depnum_ccdc_archive 'CCDC 1823368'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_a01_sq              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04333 Ang.
RESPONSE: The organic unit is free cation.
;
_vrf_PLAT973_a01_sq              
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo1       1.83 eA-3
RESPONSE: Mo1 is heavy metal aom. 
;
# Added during the CSD deposition process: Friday 21 September 2018 05:13 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H74 Mo12 N2 O42 P Zn4'
_chemical_formula_weight         2614.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.704(8)
_cell_length_b                   18.529(5)
_cell_length_c                   17.539(10)
_cell_angle_alpha                90
_cell_angle_beta                 124.780(2)
_cell_angle_gamma                90
_cell_volume                     7128(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4579
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.59

_exptl_crystal_description       Rod
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_F_000             5044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.461
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23799
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6191
_reflns_number_gt                3963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

Since the Mo atoms are very heavy, there are some large positive
density on metal atoms. The similar examples cab be found in 
other reported polyoxometalates.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6191
_refine_ls_number_parameters     426
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1961
_refine_ls_wR_factor_gt          0.1706
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.014
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.07319(5) 0.62488(6) 0.81416(7) 0.0318(3) Uani 1 1 d . . . . .
Mo2 Mo 0.07765(4) 0.38885(6) 0.99457(7) 0.0308(3) Uani 1 1 d . . . . .
Mo3 Mo -0.14152(5) 0.48839(6) 0.72882(7) 0.0324(3) Uani 1 1 d . . . . .
Mo4 Mo -0.08187(4) 0.38860(6) 0.85619(7) 0.0309(3) Uani 1 1 d . . . . .
Mo5 Mo 0.13936(5) 0.48857(6) 0.97576(7) 0.0315(3) Uani 1 1 d . . . . .
Mo6 Mo -0.00117(5) 0.24992(6) 0.84100(7) 0.0336(3) Uani 1 1 d . . . . .
Zn1 Zn -0.00138(6) 0.56463(8) 0.91612(9) 0.0317(4) Uani 1 1 d . . . . .
Zn2 Zn -0.12738(6) 0.31685(8) 0.63844(9) 0.0346(4) Uani 1 1 d D . . . .
P1 P 0.0000 0.4387(2) 0.7500 0.0255(9) Uani 1 2 d S T P . .
O1 O 0.0004(4) 0.6146(4) 0.8200(5) 0.0322(19) Uani 1 1 d . . . . .
O2 O 0.0015(3) 0.6132(4) 1.0180(5) 0.033(2) Uani 1 1 d . . . . .
O3 O -0.0686(3) 0.4934(4) 0.8572(5) 0.0288(18) Uani 1 1 d . . . . .
O4 O 0.0650(3) 0.4936(5) 0.9748(6) 0.034(2) Uani 1 1 d . . . . .
O5 O 0.1318(3) 0.3854(4) 0.9516(5) 0.0323(19) Uani 1 1 d . . . . .
O6 O -0.0009(3) 0.3904(4) 0.8210(5) 0.0311(19) Uani 1 1 d . . . . .
O7 O -0.1333(3) 0.3836(4) 0.7191(5) 0.0311(19) Uani 1 1 d . . . . .
O8 O 0.0580(3) 0.4861(4) 0.8010(5) 0.0303(18) Uani 1 1 d . . . . .
O9 O -0.2018(4) 0.4992(5) 0.7326(6) 0.043(2) Uani 1 1 d . . . . .
O10 O -0.0543(3) 0.2581(4) 0.7020(5) 0.0319(19) Uani 1 1 d . . . . .
O11 O 0.1998(4) 0.4986(5) 1.0864(6) 0.045(2) Uani 1 1 d . . . . .
O12 O -0.1874(4) 0.4872(5) 0.5847(6) 0.040(2) Uani 1 1 d . . . . .
O13 O -0.1287(4) 0.3761(5) 0.8889(6) 0.041(2) Uani 1 1 d . . . . .
O14 O 0.1244(4) 0.3765(5) 1.1100(6) 0.045(2) Uani 1 1 d . . . . .
O15 O 0.0858(4) 0.7140(5) 0.8248(6) 0.046(2) Uani 1 1 d . . . . .
O16 O 0.0613(4) 0.2840(5) 0.9523(5) 0.039(2) Uani 1 1 d . . . . .
O17 O 0.1202(4) 0.5904(5) 0.9341(6) 0.037(2) Uani 1 1 d . . . . .
O18 O 0.1209(3) 0.5914(5) 0.7792(5) 0.036(2) Uani 1 1 d . . . . .
O19 O -0.0019(4) 0.1596(5) 0.8574(6) 0.043(2) Uani 1 1 d . . . . .
O20 O -0.0630(4) 0.2859(5) 0.8448(5) 0.036(2) Uani 1 1 d . . . . .
N1 N 0.1694(8) 0.8357(10) 0.7048(13) 0.152(5) Uani 1 1 d D U . . .
C2 C -0.0558(15) 0.801(3) 0.523(2) 0.227(14) Uani 1 1 d D U . . .
H2A H -0.0860 0.7727 0.5236 0.341 Uiso 1 1 calc R U . . .
H2B H -0.0717 0.8478 0.4990 0.341 Uiso 1 1 calc R U . . .
H2C H -0.0454 0.7771 0.4855 0.341 Uiso 1 1 calc R U . . .
C3 C -0.0009(10) 0.807(2) 0.619(2) 0.213(10) Uani 1 1 d D U . . .
H3A H 0.0168 0.7603 0.6454 0.256 Uiso 1 1 calc R U . . .
H3B H -0.0098 0.8316 0.6591 0.256 Uiso 1 1 calc R U . . .
C4 C 0.0397(9) 0.8509(18) 0.606(2) 0.205(9) Uani 1 1 d D U . . .
H4A H 0.0275 0.8456 0.5421 0.246 Uiso 1 1 calc R U . . .
H4B H 0.0357 0.9014 0.6157 0.246 Uiso 1 1 calc R U . . .
C5 C 0.1034(7) 0.8290(15) 0.6691(17) 0.178(7) Uani 1 1 d D U . . .
H5A H 0.0986 0.7775 0.6578 0.213 Uiso 1 1 calc R U . . .
H5B H 0.1074 0.8345 0.7274 0.213 Uiso 1 1 calc R U . . .
C6 C 0.2191(14) 0.8474(16) 1.0204(16) 0.149(8) Uani 1 1 d D U . . .
H6A H 0.2131 0.8803 1.0568 0.224 Uiso 1 1 calc R U . . .
H6B H 0.1905 0.8084 0.9996 0.224 Uiso 1 1 calc R U . . .
H6C H 0.2598 0.8286 1.0576 0.224 Uiso 1 1 calc R U . . .
C7 C 0.2096(14) 0.8858(14) 0.9391(15) 0.151(7) Uani 1 1 d D U . . .
H7A H 0.1687 0.9055 0.9027 0.181 Uiso 1 1 calc R U . . .
H7B H 0.2380 0.9258 0.9607 0.181 Uiso 1 1 calc R U . . .
C8 C 0.2179(12) 0.8391(13) 0.8792(13) 0.155(6) Uani 1 1 d D U . . .
H8A H 0.1917 0.7972 0.8613 0.186 Uiso 1 1 calc R U . . .
H8B H 0.2598 0.8222 0.9142 0.186 Uiso 1 1 calc R U . . .
C9 C 0.2039(13) 0.8766(14) 0.7943(12) 0.156(6) Uani 1 1 d D U . . .
H9A H 0.2421 0.8922 0.8053 0.188 Uiso 1 1 calc R U . . .
H9B H 0.1807 0.9197 0.7864 0.188 Uiso 1 1 calc R U . . .
C10 C 0.3228(12) 0.6333(19) 0.777(2) 0.206(13) Uani 1 1 d D U . . .
H10A H 0.3168 0.5869 0.7483 0.308 Uiso 1 1 calc R U . . .
H10B H 0.3540 0.6590 0.7764 0.308 Uiso 1 1 calc R U . . .
H10C H 0.3352 0.6272 0.8395 0.308 Uiso 1 1 calc R U . . .
C11 C 0.2667(12) 0.6738(15) 0.725(2) 0.189(11) Uani 1 1 d D U . . .
H11A H 0.2366 0.6437 0.7242 0.227 Uiso 1 1 calc R U . . .
H11B H 0.2552 0.6752 0.6618 0.227 Uiso 1 1 calc R U . . .
C12 C 0.2562(10) 0.7460(16) 0.745(2) 0.179(11) Uani 1 1 d D U . . .
H12A H 0.2826 0.7537 0.8111 0.215 Uiso 1 1 calc R U . . .
H12B H 0.2684 0.7800 0.7160 0.215 Uiso 1 1 calc R U . . .
C13 C 0.1950(10) 0.7627(12) 0.714(2) 0.162(12) Uani 1 1 d D U . . .
H13A H 0.1880 0.7361 0.7546 0.195 Uiso 1 1 calc R U . . .
H13B H 0.1690 0.7406 0.6530 0.195 Uiso 1 1 calc R U . . .
C14 C 0.1446(18) 0.957(3) 0.474(2) 0.243(14) Uani 1 1 d D U . . .
H14A H 0.1190 0.9608 0.4075 0.365 Uiso 1 1 calc R U . . .
H14B H 0.1697 0.9991 0.4999 0.365 Uiso 1 1 calc R U . . .
H14C H 0.1700 0.9149 0.4914 0.365 Uiso 1 1 calc R U . . .
C15 C 0.1056(11) 0.950(2) 0.5099(18) 0.227(11) Uani 1 1 d D U . . .
H15A H 0.0793 0.9922 0.4900 0.272 Uiso 1 1 calc R U . . .
H15B H 0.0796 0.9081 0.4816 0.272 Uiso 1 1 calc R U . . .
C16 C 0.1388(14) 0.9436(13) 0.6105(18) 0.207(9) Uani 1 1 d D U . . .
H16A H 0.1657 0.9847 0.6404 0.248 Uiso 1 1 calc R U . . .
H16B H 0.1104 0.9427 0.6282 0.248 Uiso 1 1 calc R U . . .
C17 C 0.1738(11) 0.8779(14) 0.6392(14) 0.181(7) Uani 1 1 d D U . . .
H17A H 0.2162 0.8899 0.6671 0.217 Uiso 1 1 calc R U . . .
H17B H 0.1599 0.8486 0.5848 0.217 Uiso 1 1 calc R U . . .
O21 O -0.2035(5) 0.2672(9) 0.5567(8) 0.117(5) Uani 1 1 d D U . . .
C1 C -0.2500 0.2500 0.5000 0.112(7) Uani 1 2 d DS U 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 O15 1.674(10) . ?
Mo1 O18 1.810(8) . ?
Mo1 O17 1.843(8) . ?
Mo1 O1 2.012(8) . ?
Mo1 O1 2.040(8) 2_556 ?
Mo1 Mo1 3.211(2) 2_556 ?
Mo2 O14 1.681(9) . ?
Mo2 O4 1.967(8) . ?
Mo2 O5 1.977(8) . ?
Mo2 O2 1.996(8) 5_567 ?
Mo2 O16 2.036(9) . ?
Mo2 Mo5 2.6191(16) . ?
Mo3 O9 1.661(8) . ?
Mo3 O3 1.967(8) . ?
Mo3 O7 1.972(8) . ?
Mo3 O18 2.014(9) 2_556 ?
Mo3 O12 2.088(8) . ?
Mo3 Mo4 2.6244(17) . ?
Mo4 O13 1.662(8) . ?
Mo4 O3 1.971(8) . ?
Mo4 O7 1.977(8) . ?
Mo4 O20 2.007(9) . ?
Mo4 O2 2.018(8) 5_567 ?
Mo5 O11 1.682(8) . ?
Mo5 O5 1.943(8) . ?
Mo5 O4 1.978(8) . ?
Mo5 O17 1.983(9) . ?
Mo5 O12 2.078(8) 2_556 ?
Mo6 O19 1.699(9) . ?
Mo6 O16 1.810(8) . ?
Mo6 O20 1.816(9) . ?
Mo6 O10 2.009(8) . ?
Mo6 O10 2.015(8) 2_556 ?
Zn1 O1 1.948(8) . ?
Zn1 O4 1.962(8) . ?
Zn1 O2 1.963(8) . ?
Zn1 O3 1.979(8) . ?
Zn2 O21 1.926(7) . ?
Zn2 O10 1.938(8) . ?
Zn2 O7 1.953(8) . ?
Zn2 O5 1.977(8) 2_556 ?
P1 O6 1.544(8) 2_556 ?
P1 O6 1.544(8) . ?
P1 O8 1.546(8) . ?
P1 O8 1.546(8) 2_556 ?
O1 Mo1 2.040(8) 2_556 ?
O2 Mo2 1.996(8) 5_567 ?
O2 Mo4 2.018(8) 5_567 ?
O5 Zn2 1.977(8) 2_556 ?
O10 Mo6 2.015(8) 2_556 ?
O12 Mo5 2.078(8) 2_556 ?
O18 Mo3 2.014(9) 2_556 ?
N1 C17 1.450(10) . ?
N1 C13 1.483(9) . ?
N1 C9 1.496(10) . ?
N1 C5 1.502(10) . ?
C2 C3 1.475(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.477(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.462(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.480(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.472(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.484(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.443(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.447(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.431(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.499(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.459(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.439(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O21 C1 1.106(7) . ?
C1 O21 1.106(7) 7_456 ?

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
O15 Mo1 O18 103.9(4) . . ?
O15 Mo1 O17 104.6(4) . . ?
O18 Mo1 O17 96.7(4) . . ?
O15 Mo1 O1 103.1(4) . . ?
O18 Mo1 O1 150.7(3) . . ?
O17 Mo1 O1 87.6(3) . . ?
O15 Mo1 O1 102.7(4) . 2_556 ?
O18 Mo1 O1 88.8(3) . 2_556 ?
O17 Mo1 O1 149.9(4) . 2_556 ?
O1 Mo1 O1 74.1(4) . 2_556 ?
O15 Mo1 Mo1 99.5(3) . 2_556 ?
O18 Mo1 Mo1 125.0(3) . 2_556 ?
O17 Mo1 Mo1 124.3(3) . 2_556 ?
O1 Mo1 Mo1 37.9(2) . 2_556 ?
O1 Mo1 Mo1 37.3(2) 2_556 2_556 ?
O14 Mo2 O4 106.4(4) . . ?
O14 Mo2 O5 104.6(4) . . ?
O4 Mo2 O5 93.1(3) . . ?
O14 Mo2 O2 98.2(4) . 5_567 ?
O4 Mo2 O2 86.3(3) . 5_567 ?
O5 Mo2 O2 156.3(3) . 5_567 ?
O14 Mo2 O16 99.6(4) . . ?
O4 Mo2 O16 153.9(3) . . ?
O5 Mo2 O16 83.2(3) . . ?
O2 Mo2 O16 87.0(3) 5_567 . ?
O14 Mo2 Mo5 99.2(3) . . ?
O4 Mo2 Mo5 48.6(2) . . ?
O5 Mo2 Mo5 47.5(2) . . ?
O2 Mo2 Mo5 134.6(2) 5_567 . ?
O16 Mo2 Mo5 130.3(2) . . ?
O9 Mo3 O3 107.3(4) . . ?
O9 Mo3 O7 106.3(4) . . ?
O3 Mo3 O7 93.4(3) . . ?
O9 Mo3 O18 101.4(4) . 2_556 ?
O3 Mo3 O18 84.5(3) . 2_556 ?
O7 Mo3 O18 151.5(3) . 2_556 ?
O9 Mo3 O12 97.9(4) . . ?
O3 Mo3 O12 154.2(3) . . ?
O7 Mo3 O12 84.4(3) . . ?
O18 Mo3 O12 85.4(3) 2_556 . ?
O9 Mo3 Mo4 100.5(3) . . ?
O3 Mo3 Mo4 48.3(2) . . ?
O7 Mo3 Mo4 48.4(2) . . ?
O18 Mo3 Mo4 132.1(2) 2_556 . ?
O12 Mo3 Mo4 132.5(3) . . ?
O13 Mo4 O3 107.5(4) . . ?
O13 Mo4 O7 106.0(4) . . ?
O3 Mo4 O7 93.1(3) . . ?
O13 Mo4 O20 100.6(4) . . ?
O3 Mo4 O20 151.7(3) . . ?
O7 Mo4 O20 82.8(3) . . ?
O13 Mo4 O2 99.2(4) . 5_567 ?
O3 Mo4 O2 86.1(3) . 5_567 ?
O7 Mo4 O2 153.7(3) . 5_567 ?
O20 Mo4 O2 85.6(3) . 5_567 ?
O13 Mo4 Mo3 100.5(3) . . ?
O3 Mo4 Mo3 48.1(2) . . ?
O7 Mo4 Mo3 48.3(2) . . ?
O20 Mo4 Mo3 130.4(2) . . ?
O2 Mo4 Mo3 133.8(2) 5_567 . ?
O11 Mo5 O5 105.8(4) . . ?
O11 Mo5 O4 107.6(4) . . ?
O5 Mo5 O4 93.8(3) . . ?
O11 Mo5 O17 101.3(4) . . ?
O5 Mo5 O17 152.0(3) . . ?
O4 Mo5 O17 84.5(3) . . ?
O11 Mo5 O12 97.2(4) . 2_556 ?
O5 Mo5 O12 83.9(3) . 2_556 ?
O4 Mo5 O12 154.7(3) . 2_556 ?
O17 Mo5 O12 85.9(4) . 2_556 ?
O11 Mo5 Mo2 101.0(3) . . ?
O5 Mo5 Mo2 48.6(2) . . ?
O4 Mo5 Mo2 48.2(2) . . ?
O17 Mo5 Mo2 132.0(2) . . ?
O12 Mo5 Mo2 132.2(3) 2_556 . ?
O19 Mo6 O16 104.7(4) . . ?
O19 Mo6 O20 104.9(4) . . ?
O16 Mo6 O20 97.5(4) . . ?
O19 Mo6 O10 102.2(4) . . ?
O16 Mo6 O10 149.4(4) . . ?
O20 Mo6 O10 89.4(3) . . ?
O19 Mo6 O10 102.7(4) . 2_556 ?
O16 Mo6 O10 87.4(3) . 2_556 ?
O20 Mo6 O10 149.7(3) . 2_556 ?
O10 Mo6 O10 72.6(3) . 2_556 ?
O1 Zn1 O4 108.1(3) . . ?
O1 Zn1 O2 124.2(3) . . ?
O4 Zn1 O2 106.0(3) . . ?
O1 Zn1 O3 109.2(3) . . ?
O4 Zn1 O3 96.1(3) . . ?
O2 Zn1 O3 109.5(3) . . ?
O21 Zn2 O10 116.7(6) . . ?
O21 Zn2 O7 110.7(6) . . ?
O10 Zn2 O7 114.3(3) . . ?
O21 Zn2 O5 99.0(5) . 2_556 ?
O10 Zn2 O5 113.7(3) . 2_556 ?
O7 Zn2 O5 100.3(3) . 2_556 ?
O6 P1 O6 109.2(6) 2_556 . ?
O6 P1 O8 108.9(4) 2_556 . ?
O6 P1 O8 109.5(4) . . ?
O6 P1 O8 109.5(4) 2_556 2_556 ?
O6 P1 O8 108.9(4) . 2_556 ?
O8 P1 O8 110.7(7) . 2_556 ?
Zn1 O1 Mo1 126.2(4) . . ?
Zn1 O1 Mo1 124.0(4) . 2_556 ?
Mo1 O1 Mo1 104.8(4) . 2_556 ?
Zn1 O2 Mo2 113.7(4) . 5_567 ?
Zn1 O2 Mo4 116.9(4) . 5_567 ?
Mo2 O2 Mo4 121.3(4) 5_567 5_567 ?
Mo3 O3 Mo4 83.6(3) . . ?
Mo3 O3 Zn1 129.7(4) . . ?
Mo4 O3 Zn1 140.0(4) . . ?
Zn1 O4 Mo2 140.1(4) . . ?
Zn1 O4 Mo5 129.7(4) . . ?
Mo2 O4 Mo5 83.2(3) . . ?
Mo5 O5 Zn2 139.3(4) . 2_556 ?
Mo5 O5 Mo2 83.8(3) . . ?
Zn2 O5 Mo2 127.0(4) 2_556 . ?
Zn2 O7 Mo3 138.2(4) . . ?
Zn2 O7 Mo4 128.6(4) . . ?
Mo3 O7 Mo4 83.3(3) . . ?
Zn2 O10 Mo6 121.5(4) . . ?
Zn2 O10 Mo6 122.8(4) . 2_556 ?
Mo6 O10 Mo6 106.7(4) . 2_556 ?
Mo5 O12 Mo3 120.8(4) 2_556 . ?
Mo6 O16 Mo2 126.8(5) . . ?
Mo1 O17 Mo5 127.9(5) . . ?
Mo1 O18 Mo3 128.4(4) . 2_556 ?
Mo6 O20 Mo4 129.6(5) . . ?
C17 N1 C13 109.6(13) . . ?
C17 N1 C9 106.3(12) . . ?
C13 N1 C9 112(2) . . ?
C17 N1 C5 108.6(19) . . ?
C13 N1 C5 109.2(11) . . ?
C9 N1 C5 110.6(19) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2 C3 C4 102(2) . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
C4 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C5 C4 C3 111.5(15) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 N1 151(2) . . ?
C4 C5 H5A 98.9 . . ?
N1 C5 H5A 98.9 . . ?
C4 C5 H5B 98.9 . . ?
N1 C5 H5B 98.9 . . ?
H5A C5 H5B 103.9 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C6 113(2) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C9 112.7(14) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 N1 117.9(19) . . ?
C8 C9 H9A 107.8 . . ?
N1 C9 H9A 107.8 . . ?
C8 C9 H9B 107.8 . . ?
N1 C9 H9B 107.8 . . ?
H9A C9 H9B 107.2 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10 C11 C12 127(3) . . ?
C10 C11 H11A 105.5 . . ?
C12 C11 H11A 105.5 . . ?
C10 C11 H11B 105.5 . . ?
C12 C11 H11B 105.5 . . ?
H11A C11 H11B 106.1 . . ?
C13 C12 C11 116(2) . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 N1 126(2) . . ?
C12 C13 H13A 105.7 . . ?
N1 C13 H13A 105.7 . . ?
C12 C13 H13B 105.7 . . ?
N1 C13 H13B 105.7 . . ?
H13A C13 H13B 106.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 115.2(15) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 108.6(14) . . ?
C17 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 N1 113.9(15) . . ?
C16 C17 H17A 108.8 . . ?
N1 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
N1 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C1 O21 Zn2 166.7(13) . . ?
O21 C1 O21 180.0 7_456 . ?

_refine_diff_density_max         3.161
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.273



