# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 2023267'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-08-14 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H43 Mo12 N4 O46 P Zn4'
_chemical_formula_weight         2711.47

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      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'

_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'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   16.515(12)
_cell_length_b                   16.827(13)
_cell_length_c                   25.60(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7114(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6430
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.17

_exptl_crystal_description       block
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_F_000             5176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.478
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  0.701
_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            24517
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.591
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6415
_reflns_number_gt                5709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

_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.
;

_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)+(0.1047P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2468 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.348(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6415
_refine_ls_number_parameters     455
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.011
_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 0.03839(9) 0.08671(9) 0.08145(6) 0.0278(3) Uani 1 1 d . . . . .
Mo2 Mo 0.21602(9) 0.02082(9) -0.09026(6) 0.0284(3) Uani 1 1 d . . . . .
Mo3 Mo -0.02421(9) 0.20913(8) -0.01786(6) 0.0284(3) Uani 1 1 d . . . . .
Mo4 Mo 0.17559(9) 0.12424(9) -0.01749(6) 0.0291(3) Uani 1 1 d . . . . .
Mo5 Mo -0.12931(9) 0.16854(8) -0.09062(6) 0.0287(3) Uani 1 1 d . . . . .
Mo6 Mo 0.08884(9) -0.03699(9) -0.18965(6) 0.0284(4) Uani 1 1 d . . . . .
Zn7 Zn -0.15836(12) 0.06853(12) 0.03427(8) 0.0293(4) Uani 1 1 d . . . . .
Zn8 Zn 0.07016(12) 0.15352(11) -0.14149(8) 0.0286(4) Uani 1 1 d . . . . .
P9 P 0.000000 0.000000 -0.0536(2) 0.0202(11) Uani 1 2 d S T P . .
O1 O 0.1571(7) 0.1228(6) -0.0918(5) 0.026(2) Uani 1 1 d . . . . .
O2 O 0.1996(7) 0.0106(6) -0.0145(5) 0.028(3) Uani 1 1 d . . . . .
O3 O -0.0130(7) 0.1961(7) -0.0936(5) 0.026(2) Uani 1 1 d . . . . .
O4 O -0.1263(7) 0.1519(7) -0.0145(5) 0.030(3) Uani 1 1 d . . . . .
O5 O -0.0694(7) 0.0319(6) -0.0883(5) 0.025(2) Uani 1 1 d . . . . .
O6 O 0.0309(7) 0.0706(7) -0.0196(5) 0.028(2) Uani 1 1 d . . . . .
O7 O 0.1403(7) 0.1081(7) 0.0573(5) 0.030(3) Uani 1 1 d . . . . .
O8 O -0.0123(8) 0.1752(7) 0.0562(5) 0.032(3) Uani 1 1 d . . . . .
O9 O 0.1121(7) -0.1379(7) -0.1652(5) 0.029(3) Uani 1 1 d . . . . .
O10 O -0.0665(7) 0.0286(6) 0.0758(5) 0.027(3) Uani 1 1 d . . . . .
O11 O 0.0290(7) 0.0662(7) -0.1836(5) 0.031(3) Uani 1 1 d . . . . .
O12 O 0.1795(7) 0.0129(7) -0.1654(4) 0.029(3) Uani 1 1 d . . . . .
O13 O 0.0991(7) 0.2202(7) -0.0169(5) 0.030(3) Uani 1 1 d D . . . .
O14 O -0.2224(7) 0.0961(7) -0.0930(5) 0.031(3) Uani 1 1 d . . . . .
O15 O 0.3122(7) 0.0436(8) -0.0976(5) 0.036(3) Uani 1 1 d . . . . .
O16 O 0.2632(8) 0.1700(9) -0.0077(5) 0.040(3) Uani 1 1 d . . . . .
O17 O -0.0463(9) 0.3059(8) -0.0111(6) 0.043(3) Uani 1 1 d . . . . .
O18 O 0.1062(8) -0.0412(8) -0.2544(5) 0.038(3) Uani 1 1 d . . . . .
O19 O -0.1760(8) 0.2559(7) -0.1010(5) 0.038(3) Uani 1 1 d . . . . .
O20 O 0.0448(9) 0.1037(8) 0.1449(5) 0.041(3) Uani 1 1 d . . . . .
N1 N 0.1131(10) 0.2270(10) -0.1954(6) 0.041(4) Uani 1 1 d . . . . .
N2 N -0.2402(10) 0.1039(9) 0.0886(6) 0.036(4) Uani 1 1 d . . . . .
C3 C 0.0943(12) 0.2155(12) -0.2470(7) 0.038(4) Uani 1 1 d . . . . .
H3A H 0.054404 0.178813 -0.255635 0.046 Uiso 1 1 calc R U . . .
C5 C -0.2282(12) 0.0886(12) 0.1376(8) 0.041(5) Uani 1 1 d . . . . .
H5A H -0.184084 0.057388 0.147096 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1339(14) 0.2580(12) -0.2880(8) 0.043(5) Uani 1 1 d . . . . .
C7 C 0.1522(17) 0.2790(15) -0.3774(9) 0.058(6) Uani 1 1 d . . . . .
H7A H 0.139417 0.268865 -0.412123 0.069 Uiso 1 1 calc R U . . .
C8 C -0.2795(13) 0.1178(12) 0.1769(8) 0.042(5) Uani 1 1 d . . . . .
C9 C -0.3538(19) 0.1879(17) 0.1111(10) 0.075(9) Uani 1 1 d . . . . .
H9A H -0.394158 0.223203 0.100951 0.090 Uiso 1 1 calc R U . . .
C10 C 0.2116(16) 0.3216(17) -0.2203(9) 0.069(8) Uani 1 1 d . U . . .
H10A H 0.248376 0.360254 -0.209742 0.083 Uiso 1 1 calc R U . . .
C11 C 0.1118(15) 0.2450(12) -0.3391(8) 0.046(5) Uani 1 1 d . . . . .
H11A H 0.068200 0.212039 -0.346646 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1736(13) 0.2776(15) -0.1837(9) 0.055(6) Uani 1 1 d . . . . .
H12A H 0.189860 0.282332 -0.149041 0.067 Uiso 1 1 calc R U . . .
C13 C -0.3022(14) 0.1521(14) 0.0728(9) 0.053(6) Uani 1 1 d . . . . .
H13A H -0.310832 0.161591 0.037459 0.064 Uiso 1 1 calc R U . . .
C14 C -0.3431(15) 0.1699(14) 0.1619(10) 0.054(6) Uani 1 1 d . . . . .
C15 C 0.2393(19) 0.3463(19) -0.3154(10) 0.075(9) Uani 1 1 d . . . . .
H15A H 0.282778 0.379511 -0.307931 0.090 Uiso 1 1 calc R U . . .
C16 C 0.217(2) 0.3327(19) -0.3636(10) 0.079(9) Uani 1 1 d . . . . .
H16A H 0.244070 0.358939 -0.390298 0.095 Uiso 1 1 calc R U . . .
C17 C 0.1967(17) 0.310(2) -0.2765(11) 0.078(9) Uani 1 1 d . . . . .
C19 C -0.3937(19) 0.2049(19) 0.1991(13) 0.078(8) Uani 1 1 d . U . . .
H19A H -0.437043 0.237037 0.189679 0.094 Uiso 1 1 calc R U . . .
C2A C -0.3170(17) 0.1340(17) 0.2660(9) 0.068(8) Uani 1 1 d D . . . .
H2AA H -0.310557 0.122824 0.301312 0.082 Uiso 1 1 calc R U . . .
C3A C -0.2694(15) 0.0965(15) 0.2307(9) 0.054(6) Uani 1 1 d . . . . .
H3AA H -0.231671 0.058469 0.240893 0.064 Uiso 1 1 calc R U . . .
C1A C -0.376(2) 0.189(2) 0.2505(14) 0.101(11) Uani 1 1 d D U . . .
H1AA H -0.404097 0.216254 0.276325 0.121 Uiso 1 1 calc R U . . .
O1W O 0.1324(9) 0.3521(10) -0.0627(8) 0.075(6) Uani 1 1 d D U . . .
H1WA H 0.090920 0.339994 -0.042617 0.113 Uiso 1 1 d DR U . . .
H1WB H 0.156634 0.305814 -0.066420 0.113 Uiso 1 1 d DR U . . .
O2W O -0.0238(14) 0.389935 -0.1190(10) 0.166(14) Uani 1 1 d D U . . .
H2WA H 0.002599 0.351070 -0.106236 0.249 Uiso 1 1 d DR U . . .
H2WB H -0.072734 0.383926 -0.128437 0.249 Uiso 1 1 d DR U . . .


_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 1.653(13) . ?
Mo1 O8 1.827(12) . ?
Mo1 O7 1.829(12) . ?
Mo1 O10 1.995(11) . ?
Mo1 O10 2.000(11) 2 ?
Mo1 Mo1 3.182(4) 2 ?
Mo2 O15 1.645(12) . ?
Mo2 O2 1.965(13) . ?
Mo2 O14 1.972(12) 2 ?
Mo2 O1 1.974(11) . ?
Mo2 O12 2.019(12) . ?
Mo2 Mo4 2.635(3) . ?
Mo3 O17 1.677(14) . ?
Mo3 O4 1.944(12) . ?
Mo3 O3 1.961(13) . ?
Mo3 O8 1.990(13) . ?
Mo3 O13 2.045(12) . ?
Mo3 O6 2.503(11) . ?
Mo3 Mo5 2.636(3) . ?
Mo4 O16 1.657(13) . ?
Mo4 O1 1.927(13) . ?
Mo4 O2 1.955(11) . ?
Mo4 O7 2.019(13) . ?
Mo4 O13 2.051(12) . ?
Mo5 O19 1.682(13) . ?
Mo5 O14 1.962(12) . ?
Mo5 O4 1.968(13) . ?
Mo5 O3 1.977(11) . ?
Mo5 O9 1.999(12) 2 ?
Mo5 O5 2.504(10) . ?
Mo6 O18 1.684(13) . ?
Mo6 O12 1.825(12) . ?
Mo6 O9 1.850(12) . ?
Mo6 O11 2.003(12) . ?
Mo6 O11 2.013(11) 2 ?
Mo6 Mo6 3.188(4) 2 ?
Zn7 O2 1.948(13) 2 ?
Zn7 O4 1.952(13) . ?
Zn7 O10 1.970(12) . ?
Zn7 N2 2.029(15) . ?
Zn8 O11 1.946(13) . ?
Zn8 O3 1.975(12) . ?
Zn8 N1 1.986(16) . ?
Zn8 O1 1.986(12) . ?
P9 O5 1.546(12) . ?
P9 O5 1.546(12) 2 ?
P9 O6 1.559(12) . ?
P9 O6 1.560(12) 2 ?
N1 C12 1.35(2) . ?
N1 C3 1.37(2) . ?
N2 C5 1.30(3) . ?
N2 C13 1.37(3) . ?
C3 C6 1.43(3) . ?
C3 H3A 0.9300 . ?
C5 C8 1.41(3) . ?
C5 H5A 0.9300 . ?
C6 C11 1.38(3) . ?
C6 C17 1.39(3) . ?
C7 C11 1.32(3) . ?
C7 C16 1.44(4) . ?
C7 H7A 0.9300 . ?
C8 C14 1.42(3) . ?
C8 C3A 1.43(3) . ?
C9 C14 1.35(3) . ?
C9 C13 1.43(3) . ?
C9 H9A 0.9300 . ?
C10 C12 1.35(3) . ?
C10 C17 1.47(4) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.40(4) . ?
C15 C16 1.31(4) . ?
C15 C17 1.36(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C19 C1A 1.37(5) . ?
C19 H19A 0.9300 . ?
C2A C3A 1.35(3) . ?
C2A C1A 1.40(2) . ?
C2A H2AA 0.9300 . ?
C3A H3AA 0.9300 . ?
C1A H1AA 0.9300 . ?
O1W H1WA 0.8805 . ?
O1W H1WB 0.8812 . ?
O2W H2WA 0.8508 . ?
O2W H2WB 0.8502 . ?

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 O8 103.6(6) . . ?
O20 Mo1 O7 103.9(6) . . ?
O8 Mo1 O7 98.1(6) . . ?
O20 Mo1 O10 102.2(6) . . ?
O8 Mo1 O10 88.6(5) . . ?
O7 Mo1 O10 150.6(5) . . ?
O20 Mo1 O10 103.0(6) . 2 ?
O8 Mo1 O10 150.7(5) . 2 ?
O7 Mo1 O10 87.3(5) . 2 ?
O10 Mo1 O10 73.8(5) . 2 ?
O20 Mo1 Mo1 100.6(5) . 2 ?
O8 Mo1 Mo1 124.4(4) . 2 ?
O7 Mo1 Mo1 123.2(4) . 2 ?
O10 Mo1 Mo1 37.3(3) . 2 ?
O10 Mo1 Mo1 37.2(3) 2 2 ?
O15 Mo2 O2 105.4(6) . . ?
O15 Mo2 O14 100.2(6) . 2 ?
O2 Mo2 O14 87.4(5) . 2 ?
O15 Mo2 O1 105.8(6) . . ?
O2 Mo2 O1 91.6(5) . . ?
O14 Mo2 O1 153.3(5) 2 . ?
O15 Mo2 O12 101.3(6) . . ?
O2 Mo2 O12 153.1(5) . . ?
O14 Mo2 O12 85.2(5) 2 . ?
O1 Mo2 O12 83.7(5) . . ?
O15 Mo2 Mo4 99.9(5) . . ?
O2 Mo2 Mo4 47.6(3) . . ?
O14 Mo2 Mo4 134.2(4) 2 . ?
O1 Mo2 Mo4 46.8(4) . . ?
O12 Mo2 Mo4 129.8(3) . . ?
O17 Mo3 O4 106.7(6) . . ?
O17 Mo3 O3 103.4(6) . . ?
O4 Mo3 O3 94.0(5) . . ?
O17 Mo3 O8 101.6(6) . . ?
O4 Mo3 O8 84.4(5) . . ?
O3 Mo3 O8 154.3(5) . . ?
O17 Mo3 O13 97.3(6) . . ?
O4 Mo3 O13 155.3(5) . . ?
O3 Mo3 O13 85.9(5) . . ?
O8 Mo3 O13 85.2(5) . . ?
O17 Mo3 O6 170.0(6) . . ?
O4 Mo3 O6 81.7(4) . . ?
O3 Mo3 O6 81.0(4) . . ?
O8 Mo3 O6 73.4(4) . . ?
O13 Mo3 O6 73.9(4) . . ?
O17 Mo3 Mo5 100.5(5) . . ?
O4 Mo3 Mo5 48.0(4) . . ?
O3 Mo3 Mo5 48.3(3) . . ?
O8 Mo3 Mo5 131.6(4) . . ?
O13 Mo3 Mo5 133.5(3) . . ?
O6 Mo3 Mo5 89.2(3) . . ?
O16 Mo4 O1 107.1(6) . . ?
O16 Mo4 O2 105.7(6) . . ?
O1 Mo4 O2 93.3(5) . . ?
O16 Mo4 O7 99.8(6) . . ?
O1 Mo4 O7 152.7(5) . . ?
O2 Mo4 O7 83.7(5) . . ?
O16 Mo4 O13 99.8(6) . . ?
O1 Mo4 O13 85.4(5) . . ?
O2 Mo4 O13 153.6(5) . . ?
O7 Mo4 O13 85.4(5) . . ?
O16 Mo4 Mo2 101.1(5) . . ?
O1 Mo4 Mo2 48.2(3) . . ?
O2 Mo4 Mo2 47.9(4) . . ?
O7 Mo4 Mo2 130.9(3) . . ?
O13 Mo4 Mo2 133.0(3) . . ?
O19 Mo5 O14 100.3(6) . . ?
O19 Mo5 O4 107.0(6) . . ?
O14 Mo5 O4 87.8(5) . . ?
O19 Mo5 O3 103.5(6) . . ?
O14 Mo5 O3 154.9(5) . . ?
O4 Mo5 O3 92.7(5) . . ?
O19 Mo5 O9 98.0(6) . 2 ?
O14 Mo5 O9 85.5(5) . 2 ?
O4 Mo5 O9 154.9(5) . 2 ?
O3 Mo5 O9 83.4(5) . 2 ?
O19 Mo5 O5 171.1(5) . . ?
O14 Mo5 O5 74.9(4) . . ?
O4 Mo5 O5 80.5(4) . . ?
O3 Mo5 O5 80.4(4) . . ?
O9 Mo5 O5 74.3(4) 2 . ?
O19 Mo5 Mo3 100.8(5) . . ?
O14 Mo5 Mo3 134.3(4) . . ?
O4 Mo5 Mo3 47.3(3) . . ?
O3 Mo5 Mo3 47.7(4) . . ?
O9 Mo5 Mo3 130.4(4) 2 . ?
O5 Mo5 Mo3 87.8(3) . . ?
O18 Mo6 O12 102.4(6) . . ?
O18 Mo6 O9 105.0(6) . . ?
O12 Mo6 O9 97.9(5) . . ?
O18 Mo6 O11 101.3(6) . . ?
O12 Mo6 O11 88.9(5) . . ?
O9 Mo6 O11 150.7(5) . . ?
O18 Mo6 O11 103.3(6) . 2 ?
O12 Mo6 O11 151.5(5) . 2 ?
O9 Mo6 O11 87.2(5) . 2 ?
O11 Mo6 O11 74.2(5) . 2 ?
O18 Mo6 Mo6 100.0(5) . 2 ?
O12 Mo6 Mo6 125.1(4) . 2 ?
O9 Mo6 Mo6 123.4(4) . 2 ?
O11 Mo6 Mo6 37.6(3) . 2 ?
O11 Mo6 Mo6 37.4(3) 2 2 ?
O2 Zn7 O4 100.1(5) 2 . ?
O2 Zn7 O10 112.4(5) 2 . ?
O4 Zn7 O10 112.5(5) . . ?
O2 Zn7 N2 114.0(6) 2 . ?
O4 Zn7 N2 114.1(6) . . ?
O10 Zn7 N2 104.1(6) . . ?
O11 Zn8 O3 112.0(5) . . ?
O11 Zn8 N1 102.1(6) . . ?
O3 Zn8 N1 117.0(6) . . ?
O11 Zn8 O1 114.3(5) . . ?
O3 Zn8 O1 101.5(5) . . ?
N1 Zn8 O1 110.4(6) . . ?
O5 P9 O5 110.0(10) . 2 ?
O5 P9 O6 107.4(6) . . ?
O5 P9 O6 110.0(6) 2 . ?
O5 P9 O6 110.0(6) . 2 ?
O5 P9 O6 107.4(6) 2 2 ?
O6 P9 O6 112.1(10) . 2 ?
Mo4 O1 Mo2 85.0(5) . . ?
Mo4 O1 Zn8 138.0(6) . . ?
Mo2 O1 Zn8 126.6(6) . . ?
Zn7 O2 Mo4 128.5(6) 2 . ?
Zn7 O2 Mo2 137.8(6) 2 . ?
Mo4 O2 Mo2 84.5(5) . . ?
Mo3 O3 Zn8 136.0(6) . . ?
Mo3 O3 Mo5 84.0(5) . . ?
Zn8 O3 Mo5 127.9(6) . . ?
Mo3 O4 Zn7 128.3(7) . . ?
Mo3 O4 Mo5 84.7(5) . . ?
Zn7 O4 Mo5 136.8(6) . . ?
P9 O5 Mo5 128.7(6) . . ?
P9 O6 Mo3 126.9(6) . . ?
Mo1 O7 Mo4 127.8(6) . . ?
Mo1 O8 Mo3 128.0(6) . . ?
Mo6 O9 Mo5 126.1(6) . 2 ?
Zn7 O10 Mo1 122.7(6) . . ?
Zn7 O10 Mo1 123.3(6) . 2 ?
Mo1 O10 Mo1 105.6(5) . 2 ?
Zn8 O11 Mo6 121.6(6) . . ?
Zn8 O11 Mo6 124.4(6) . 2 ?
Mo6 O11 Mo6 105.1(5) . 2 ?
Mo6 O12 Mo2 126.8(6) . . ?
Mo3 O13 Mo4 122.8(5) . . ?
Mo5 O14 Mo2 125.2(6) . 2 ?
C12 N1 C3 118.2(17) . . ?
C12 N1 Zn8 120.2(14) . . ?
C3 N1 Zn8 120.1(13) . . ?
C5 N2 C13 121.2(16) . . ?
C5 N2 Zn7 120.2(12) . . ?
C13 N2 Zn7 118.0(13) . . ?
N1 C3 C6 122.2(17) . . ?
N1 C3 H3A 118.9 . . ?
C6 C3 H3A 118.9 . . ?
N2 C5 C8 122.1(17) . . ?
N2 C5 H5A 119.0 . . ?
C8 C5 H5A 119.0 . . ?
C11 C6 C17 120(2) . . ?
C11 C6 C3 119.8(18) . . ?
C17 C6 C3 120(2) . . ?
C11 C7 C16 118(2) . . ?
C11 C7 H7A 121.2 . . ?
C16 C7 H7A 121.2 . . ?
C5 C8 C14 117.9(19) . . ?
C5 C8 C3A 122.0(19) . . ?
C14 C8 C3A 120.1(19) . . ?
C14 C9 C13 119(2) . . ?
C14 C9 H9A 120.4 . . ?
C13 C9 H9A 120.4 . . ?
C12 C10 C17 122(2) . . ?
C12 C10 H10A 119.0 . . ?
C17 C10 H10A 119.0 . . ?
C7 C11 C6 120(2) . . ?
C7 C11 H11A 119.9 . . ?
C6 C11 H11A 119.9 . . ?
N1 C12 C10 122(2) . . ?
N1 C12 H12A 118.8 . . ?
C10 C12 H12A 118.8 . . ?
N2 C13 C9 120(2) . . ?
N2 C13 H13A 120.2 . . ?
C9 C13 H13A 120.2 . . ?
C9 C14 C19 119(2) . . ?
C9 C14 C8 120(2) . . ?
C19 C14 C8 121(2) . . ?
C16 C15 C17 118(3) . . ?
C16 C15 H15A 121.1 . . ?
C17 C15 H15A 121.1 . . ?
C15 C16 C7 123(2) . . ?
C15 C16 H16A 118.3 . . ?
C7 C16 H16A 118.3 . . ?
C15 C17 C6 121(3) . . ?
C15 C17 C10 125(2) . . ?
C6 C17 C10 115(2) . . ?
C1A C19 C14 116(3) . . ?
C1A C19 H19A 121.9 . . ?
C14 C19 H19A 121.9 . . ?
C3A C2A C1A 122(2) . . ?
C3A C2A H2AA 119.2 . . ?
C1A C2A H2AA 119.2 . . ?
C2A C3A C8 117(2) . . ?
C2A C3A H3AA 121.4 . . ?
C8 C3A H3AA 121.4 . . ?
C19 C1A C2A 123(3) . . ?
C19 C1A H1AA 118.4 . . ?
C2A C1A H1AA 118.4 . . ?
H1WA O1W H1WB 102.2 . . ?
H2WA O2W H2WB 120.3 . . ?

_refine_diff_density_max         2.093
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.222



_platon_squeeze_special_details  
;
A solvent mask was calculated and 425 electrons were 
found in a volume of 1031Å^3. 
This is consistent with the presence of 
8[H2O] per formula unit.
;

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2023268'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-08-14 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H49 Mo12 N10 O44 P Zn5'
_chemical_formula_weight         3027.11

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.226(6)
_cell_length_b                   15.524(6)
_cell_length_c                   18.576(7)
_cell_angle_alpha                78.388(5)
_cell_angle_beta                 75.246(4)
_cell_angle_gamma                68.275(4)
_cell_volume                     3916(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      4.26
_cell_measurement_theta_max      26.72

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_F_000             2904
_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    3.471
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.624
_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            29100
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.422
_diffrn_reflns_theta_max         26.912
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             14791
_reflns_number_gt                12764
_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.
 
 _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.
;

_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)+(0.0884P)²+2.4769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14791
_refine_ls_number_parameters     1123
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_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 -0.44518(3) 1.29060(3) -0.20771(2) 0.01980(11) Uani 1 1 d . . . . .
Mo2 Mo -0.12191(3) 1.02752(3) -0.16571(2) 0.02070(11) Uani 1 1 d . . . . .
Mo3 Mo -0.11899(3) 1.13441(3) -0.02123(2) 0.01992(11) Uani 1 1 d . . . . .
Mo4 Mo -0.15761(3) 1.50407(3) -0.23809(2) 0.02070(11) Uani 1 1 d . . . . .
Mo5 Mo -0.45565(3) 1.38179(3) -0.10010(2) 0.02005(11) Uani 1 1 d . . . . .
Mo6 Mo 0.04522(3) 1.14868(3) -0.18281(2) 0.02066(11) Uani 1 1 d . . . . .
Mo7 Mo -0.25448(3) 1.09068(3) -0.24632(2) 0.02015(11) Uani 1 1 d . . . . .
Mo8 Mo -0.28058(3) 1.28570(3) -0.37328(2) 0.02002(11) Uani 1 1 d . . . . .
Mo9 Mo -0.29340(3) 1.31728(3) 0.01337(2) 0.02065(11) Uani 1 1 d . . . . .
Mo10 Mo -0.13518(3) 1.39462(3) -0.38808(2) 0.02061(11) Uani 1 1 d . . . . .
Mo11 Mo -0.29082(3) 1.50660(3) -0.11697(2) 0.02074(11) Uani 1 1 d . . . . .
Mo12 Mo 0.03268(3) 1.29962(3) -0.27651(2) 0.02114(11) Uani 1 1 d . . . . .
Zn1 Zn -0.34466(4) 1.12678(4) -0.04055(3) 0.02206(14) Uani 1 1 d . . . . .
Zn2 Zn -0.36464(4) 1.48577(4) -0.28249(3) 0.02120(14) Uani 1 1 d . . . . .
Zn3 Zn -0.05805(4) 1.34645(4) -0.07442(3) 0.02327(14) Uani 1 1 d . . . . .
Zn4 Zn -0.03532(4) 1.14089(4) -0.35723(3) 0.02215(14) Uani 1 1 d . . . . .
Zn5 Zn -0.47183(5) 1.74579(6) -0.40123(4) 0.0441(2) Uani 1 1 d . . . . .
P1 P -0.20791(9) 1.28250(9) -0.19113(7) 0.0165(3) Uani 1 1 d . . . . .
O1 O -0.2759(3) 1.4101(3) -0.3590(2) 0.0225(8) Uani 1 1 d . . . . .
O2 O -0.2969(3) 1.5216(3) -0.2230(2) 0.0225(8) Uani 1 1 d . . . . .
O3 O -0.1419(3) 1.2666(3) -0.37931(19) 0.0227(8) Uani 1 1 d . . . . .
O4 O -0.4193(3) 1.2478(3) -0.10525(19) 0.0219(8) Uani 1 1 d . . . . .
O5 O -0.2633(3) 1.0767(3) -0.1372(2) 0.0231(8) Uani 1 1 d . . . . .
O6 O -0.1159(3) 1.0785(3) -0.27190(19) 0.0210(8) Uani 1 1 d . . . . .
O7 O -0.1361(3) 1.1922(3) -0.15668(19) 0.0204(8) Uani 1 1 d . . . . .
O8 O -0.2648(3) 1.1860(3) -0.0072(2) 0.0225(8) Uani 1 1 d . . . . .
O9 O 0.0183(3) 1.0259(3) -0.1797(2) 0.0224(8) Uani 1 1 d D . . . .
H9 H 0.037(4) 0.988(3) -0.143(2) 0.027 Uiso 1 1 d D U . . .
O10 O -0.1491(3) 1.4524(3) -0.1323(2) 0.0224(8) Uani 1 1 d . . . . .
O11 O -0.2801(3) 1.3441(2) -0.12955(19) 0.0209(8) Uani 1 1 d . . . . .
O12 O 0.0132(3) 1.2778(3) -0.1656(2) 0.0232(8) Uani 1 1 d . . . . .
O13 O -0.4356(3) 1.4141(3) -0.2085(2) 0.0228(8) Uani 1 1 d . . . . .
O14 O -0.1240(3) 1.0368(3) -0.0590(2) 0.0236(8) Uani 1 1 d . . . . .
O15 O 0.0209(3) 1.1798(3) -0.28554(19) 0.0221(8) Uani 1 1 d . . . . .
O16 O -0.4182(3) 1.3441(3) 0.0022(2) 0.0242(8) Uani 1 1 d . . . . .
O17 O -0.1513(3) 1.2701(2) -0.0246(2) 0.0218(8) Uani 1 1 d . . . . .
O18 O -0.5756(3) 1.4202(3) -0.0708(2) 0.0301(9) Uani 1 1 d . . . . .
O19 O -0.4604(3) 1.5967(3) -0.3224(2) 0.0333(10) Uani 1 1 d . . . . .
O20 O -0.1069(3) 1.0936(3) 0.0692(2) 0.0290(9) Uani 1 1 d . . . . .
O21 O -0.1231(3) 1.4276(3) -0.4820(2) 0.0307(9) Uani 1 1 d . . . . .
O22 O -0.2518(3) 1.1597(3) -0.35234(19) 0.0229(8) Uani 1 1 d . . . . .
O23 O -0.3920(3) 1.1609(3) -0.2275(2) 0.0230(8) Uani 1 1 d D . . . .
O24 O -0.3005(3) 1.3023(3) 0.1070(2) 0.0319(9) Uani 1 1 d . . . . .
O25 O 0.0028(3) 1.1291(3) -0.0702(2) 0.0228(8) Uani 1 1 d . . . . .
O26 O -0.1500(3) 1.3415(3) -0.24462(19) 0.0215(8) Uani 1 1 d . . . . .
O27 O -0.2864(3) 1.4348(3) -0.0150(2) 0.0227(8) Uani 1 1 d . . . . .
O28 O -0.1550(3) 1.6124(3) -0.2441(2) 0.0298(9) Uani 1 1 d . . . . .
O29 O -0.1623(3) 1.4998(3) -0.3465(2) 0.0241(8) Uani 1 1 d . . . . .
O30 O -0.4330(3) 1.5077(3) -0.1000(2) 0.0246(8) Uani 1 1 d D . . . .
H30 H -0.469(4) 1.547(3) -0.070(3) 0.030 Uiso 1 1 d D U . . .
O31 O -0.2554(3) 0.9885(3) -0.2634(2) 0.0298(9) Uani 1 1 d . . . . .
O32 O -0.0224(3) 1.4332(3) -0.2669(2) 0.0231(8) Uani 1 1 d D . . . .
O33 O -0.4043(3) 1.3201(3) -0.3209(2) 0.0260(8) Uani 1 1 d . . . . .
O34 O -0.2669(3) 1.2538(3) -0.2333(2) 0.0214(8) Uani 1 1 d . . . . .
O35 O 0.1500(3) 1.2851(3) -0.3062(2) 0.0338(10) Uani 1 1 d . . . . .
O36 O -0.5638(3) 1.3127(3) -0.2018(2) 0.0317(9) Uani 1 1 d . . . . .
O37 O -0.0969(3) 0.9123(3) -0.1636(2) 0.0311(9) Uani 1 1 d . . . . .
O38 O -0.2900(3) 1.3066(3) -0.4646(2) 0.0300(9) Uani 1 1 d . . . . .
O39 O -0.3173(3) 1.6149(3) -0.0978(2) 0.0328(9) Uani 1 1 d . . . . .
O40 O 0.1654(3) 1.1012(3) -0.1933(2) 0.0333(10) Uani 1 1 d . . . . .
O41 O -0.0107(3) 1.3379(3) -0.3763(2) 0.0248(8) Uani 1 1 d . . . . .
O42 O -0.5907(3) 1.6977(3) -0.3548(3) 0.0484(13) Uani 1 1 d . . . . .
N1 N -0.3154(3) 0.9862(3) 0.0296(3) 0.0268(10) Uani 1 1 d . . . . .
N2 N -0.4827(3) 1.1255(3) 0.0219(3) 0.0262(10) Uani 1 1 d . . . . .
N3 N -0.4267(4) 1.6724(5) -0.4943(3) 0.0501(16) Uani 1 1 d . . . . .
N4 N -0.3244(4) 1.7192(4) -0.4219(3) 0.0390(13) Uani 1 1 d . . . . .
N5 N -0.5538(4) 1.8822(5) -0.4348(3) 0.0509(16) Uani 1 1 d . . . . .
N6 N -0.5083(4) 1.8089(4) -0.3011(3) 0.0474(15) Uani 1 1 d . . . . .
N7 N -0.0267(4) 1.3283(4) 0.0367(3) 0.0312(11) Uani 1 1 d . . . . .
N8 N 0.0567(3) 1.4035(3) -0.0897(3) 0.0287(11) Uani 1 1 d . . . . .
N9 N 0.0864(3) 1.0123(3) -0.3789(3) 0.0299(11) Uani 1 1 d . . . . .
N10 N -0.0014(3) 1.1401(3) -0.4797(3) 0.0262(10) Uani 1 1 d . . . . .
C1 C -0.2309(4) 0.9172(4) 0.0304(3) 0.0343(14) Uani 1 1 d . . . . .
H1A H -0.175782 0.926930 -0.000182 0.041 Uiso 1 1 calc R U . . .
C2 C -0.2211(5) 0.8327(4) 0.0740(4) 0.0354(14) Uani 1 1 d . . . . .
H2A H -0.160705 0.786802 0.072948 0.043 Uiso 1 1 calc R U . . .
C3 C -0.3018(5) 0.8171(5) 0.1193(4) 0.0428(16) Uani 1 1 d . . . . .
H3A H -0.297179 0.760386 0.149101 0.051 Uiso 1 1 calc R U . . .
C4 C -0.3897(5) 0.8871(4) 0.1195(4) 0.0384(15) Uani 1 1 d . . . . .
H4A H -0.445372 0.878901 0.150303 0.046 Uiso 1 1 calc R U . . .
C5 C -0.3941(4) 0.9711(4) 0.0724(3) 0.0278(12) Uani 1 1 d . . . . .
C6 C -0.4875(4) 1.0484(4) 0.0697(3) 0.0278(12) Uani 1 1 d . . . . .
C7 C -0.5759(5) 1.0425(5) 0.1131(4) 0.0375(15) Uani 1 1 d . . . . .
H7A H -0.577753 0.989130 0.145889 0.045 Uiso 1 1 calc R U . . .
C8 C -0.6605(4) 1.1172(5) 0.1065(4) 0.0384(15) Uani 1 1 d . . . . .
H8A H -0.719808 1.114509 0.134379 0.046 Uiso 1 1 calc R U . . .
C9 C -0.6542(4) 1.1943(4) 0.0582(4) 0.0353(14) Uani 1 1 d . . . . .
H9A H -0.709776 1.245124 0.052842 0.042 Uiso 1 1 calc R U . . .
C10 C -0.5661(4) 1.1974(4) 0.0174(4) 0.0347(14) Uani 1 1 d . . . . .
H10A H -0.563714 1.251144 -0.014693 0.042 Uiso 1 1 calc R U . . .
C45 C 0.1182(4) 0.9944(4) -0.4508(3) 0.0284(12) Uani 1 1 d . . . . .
C46 C 0.0705(4) 1.0651(4) -0.5071(3) 0.0275(12) Uani 1 1 d . . . . .
C47 C 0.0987(5) 1.0574(5) -0.5832(3) 0.0364(14) Uani 1 1 d . . . . .
H47A H 0.149308 1.005723 -0.600792 0.044 Uiso 1 1 calc R U . . .
C48 C 0.0504(5) 1.1278(5) -0.6330(3) 0.0374(15) Uani 1 1 d . . . . .
H48A H 0.067369 1.123186 -0.684167 0.045 Uiso 1 1 calc R U . . .
C49 C -0.0217(4) 1.2031(5) -0.6058(3) 0.0342(14) Uani 1 1 d . . . . .
H49A H -0.054326 1.251277 -0.638237 0.041 Uiso 1 1 calc R U . . .
C50 C -0.0464(4) 1.2078(4) -0.5288(3) 0.0333(14) Uani 1 1 d . . . . .
H50A H -0.096116 1.259789 -0.510623 0.040 Uiso 1 1 calc R U . . .
C1A C -0.5518(4) 1.6254(4) -0.3161(4) 0.0356(14) Uani 1 1 d . . . . .
C2A C -0.6124(5) 1.5741(5) -0.2608(4) 0.0478(17) Uani 1 1 d . . . . .
H2AA H -0.571307 1.519839 -0.235510 0.072 Uiso 1 1 calc R U . . .
H2AB H -0.656488 1.614507 -0.224657 0.072 Uiso 1 1 calc R U . . .
H2AC H -0.648065 1.555362 -0.286831 0.072 Uiso 1 1 calc R U . . .
C28 C -0.6215(7) 1.8695(7) -0.1681(5) 0.066(2) Uani 1 1 d . . . . .
H28A H -0.662248 1.888158 -0.123176 0.079 Uiso 1 1 calc R U . . .
C29 C -0.5428(7) 1.7915(7) -0.1679(4) 0.064(2) Uani 1 1 d . . . . .
H29A H -0.526672 1.757863 -0.122948 0.077 Uiso 1 1 calc R U . . .
C30 C -0.4877(6) 1.7629(5) -0.2346(4) 0.0475(17) Uani 1 1 d . . . . .
H30A H -0.433465 1.709408 -0.234213 0.057 Uiso 1 1 calc R U . . .
C31 C 0.0999(5) 1.4361(5) -0.1566(4) 0.0366(14) Uani 1 1 d . . . . .
H31A H 0.076728 1.438514 -0.198956 0.044 Uiso 1 1 calc R U . . .
C32 C 0.1770(5) 1.4663(5) -0.1652(4) 0.0466(17) Uani 1 1 d . . . . .
H32A H 0.205361 1.487689 -0.212477 0.056 Uiso 1 1 calc R U . . .
C33 C 0.2112(5) 1.4643(5) -0.1032(4) 0.0474(17) Uani 1 1 d . . . . .
H33A H 0.262732 1.484869 -0.107598 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1675(5) 1.4311(5) -0.0338(4) 0.0369(14) Uani 1 1 d . . . . .
H34A H 0.189288 1.429543 0.009070 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0911(4) 1.4000(4) -0.0283(3) 0.0312(13) Uani 1 1 d . . . . .
C36 C 0.0417(4) 1.3605(4) 0.0434(3) 0.0312(13) Uani 1 1 d . . . . .
C37 C 0.0655(5) 1.3550(5) 0.1121(4) 0.0403(15) Uani 1 1 d . . . . .
H37A H 0.113476 1.377143 0.114917 0.048 Uiso 1 1 calc R U . . .
C38 C 0.0178(6) 1.3169(5) 0.1753(4) 0.0442(17) Uani 1 1 d . . . . .
H38A H 0.032401 1.313569 0.221619 0.053 Uiso 1 1 calc R U . . .
C39 C -0.0524(5) 1.2833(5) 0.1701(4) 0.0429(16) Uani 1 1 d . . . . .
H39A H -0.085077 1.256505 0.212584 0.052 Uiso 1 1 calc R U . . .
C40 C -0.0729(5) 1.2904(4) 0.1001(3) 0.0349(14) Uani 1 1 d . . . . .
H40A H -0.120396 1.268235 0.096533 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1286(5) 0.9490(5) -0.3260(4) 0.0383(15) Uani 1 1 d . . . . .
H41A H 0.107717 0.961992 -0.276514 0.046 Uiso 1 1 calc R U . . .
C42 C 0.2006(5) 0.8667(5) -0.3413(4) 0.0374(15) Uani 1 1 d . . . . .
H42A H 0.228225 0.825215 -0.302946 0.045 Uiso 1 1 calc R U . . .
C43 C 0.2315(4) 0.8460(4) -0.4136(4) 0.0365(15) Uani 1 1 d . . . . .
H43A H 0.279846 0.789904 -0.425078 0.044 Uiso 1 1 calc R U . . .
C44 C 0.1898(4) 0.9097(5) -0.4698(4) 0.0363(15) Uani 1 1 d . . . . .
H44A H 0.209093 0.896573 -0.519193 0.044 Uiso 1 1 calc R U . . .
C11 C -0.4826(6) 1.6436(7) -0.5220(5) 0.073(3) Uani 1 1 d . . . . .
H11A H -0.548759 1.663732 -0.503451 0.087 Uiso 1 1 calc R U . . .
C12 C -0.4453(7) 1.5851(8) -0.5772(6) 0.081(3) Uani 1 1 d . . . . .
H12A H -0.484825 1.565747 -0.596415 0.097 Uiso 1 1 calc R U . . .
C13 C -0.3477(8) 1.5567(10) -0.6025(7) 0.114(5) Uani 1 1 d . . . . .
H13A H -0.320180 1.517177 -0.639772 0.137 Uiso 1 1 calc R U . . .
C14 C -0.2896(7) 1.5850(8) -0.5745(6) 0.084(3) Uani 1 1 d . . . . .
H14A H -0.223425 1.566040 -0.592993 0.100 Uiso 1 1 calc R U . . .
C15 C -0.3304(5) 1.6419(5) -0.5184(4) 0.0443(17) Uani 1 1 d . . . . .
C16 C -0.2742(4) 1.6726(5) -0.4811(3) 0.0364(15) Uani 1 1 d . . . . .
C17 C -0.1755(5) 1.6522(5) -0.5039(4) 0.0449(17) Uani 1 1 d . . . . .
H17A H -0.141778 1.620255 -0.545292 0.054 Uiso 1 1 calc R U . . .
C18 C -0.1281(5) 1.6807(6) -0.4635(4) 0.053(2) Uani 1 1 d . . . . .
H18A H -0.061868 1.667991 -0.478088 0.064 Uiso 1 1 calc R U . . .
C19 C -0.1779(5) 1.7272(6) -0.4024(4) 0.0514(19) Uani 1 1 d . . . . .
H19A H -0.146674 1.745904 -0.374583 0.062 Uiso 1 1 calc R U . . .
C20 C -0.2777(5) 1.7455(5) -0.3833(4) 0.0453(17) Uani 1 1 d . . . . .
H20A H -0.312865 1.777226 -0.341991 0.054 Uiso 1 1 calc R U . . .
C21 C -0.5675(6) 1.9209(7) -0.5040(5) 0.069(3) Uani 1 1 d . . . . .
H21A H -0.535319 1.885333 -0.543585 0.082 Uiso 1 1 calc R U . . .
C22 C -0.6267(8) 2.0104(9) -0.5189(7) 0.087(4) Uani 1 1 d . . . . .
H22A H -0.633299 2.035622 -0.567883 0.104 Uiso 1 1 calc R U . . .
C23 C -0.6754(8) 2.0617(9) -0.4615(8) 0.100(5) Uani 1 1 d . . . . .
H23A H -0.718662 2.121520 -0.470507 0.120 Uiso 1 1 calc R U . . .
C24 C -0.6612(6) 2.0253(6) -0.3895(7) 0.078(3) Uani 1 1 d . . . . .
H24A H -0.692280 2.061129 -0.349927 0.093 Uiso 1 1 calc R U . . .
C25 C -0.6002(5) 1.9353(5) -0.3775(5) 0.0495(19) Uani 1 1 d . . . . .
C26 C -0.5827(5) 1.8887(5) -0.3022(4) 0.0443(17) Uani 1 1 d . . . . .
C27 C -0.6408(6) 1.9212(6) -0.2357(5) 0.057(2) Uani 1 1 d . . . . .
H27A H -0.692096 1.977236 -0.236599 0.068 Uiso 1 1 calc R U . . .
O1W O 0.0753(5) 1.5603(4) -0.3492(3) 0.0742(18) Uani 1 1 d D . . . .
H1WA H 0.014101 1.562056 -0.339072 0.111 Uiso 1 1 d DR U . . .
H1WB H 0.095460 1.499403 -0.329835 0.111 Uiso 1 1 d DR U . . .
O2W O -0.4987(10) 1.1341(11) -0.3224(7) 0.218(6) Uani 1 1 d D U . . .
H2WA H -0.457934 1.093833 -0.293076 0.327 Uiso 1 1 d DR U . . .
H2WB H -0.496172 1.184167 -0.307229 0.327 Uiso 1 1 d DR U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O36 1.687(4) . ?
Mo1 O23 1.945(4) . ?
Mo1 O13 1.973(4) . ?
Mo1 O4 1.975(4) . ?
Mo1 O33 2.042(4) . ?
Mo1 O34 2.494(4) . ?
Mo1 Mo5 2.6144(10) . ?
Mo2 O37 1.679(4) . ?
Mo2 O6 1.964(4) . ?
Mo2 O5 1.965(4) . ?
Mo2 O14 2.007(4) . ?
Mo2 O9 2.075(4) . ?
Mo2 Mo7 2.6002(10) . ?
Mo3 O20 1.702(4) . ?
Mo3 O25 1.825(4) . ?
Mo3 O14 1.827(4) . ?
Mo3 O17 1.969(4) . ?
Mo3 O8 2.027(4) . ?
Mo3 Mo9 3.1318(11) . ?
Mo4 O28 1.678(4) . ?
Mo4 O32 1.933(4) . ?
Mo4 O10 1.986(4) . ?
Mo4 O2 1.987(4) . ?
Mo4 O29 2.048(4) . ?
Mo4 O26 2.510(4) . ?
Mo4 Mo11 2.6134(10) . ?
Mo5 O18 1.675(4) . ?
Mo5 O13 1.948(4) . ?
Mo5 O4 1.960(4) . ?
Mo5 O16 2.034(4) . ?
Mo5 O30 2.108(4) . ?
Mo5 O11 2.452(4) . ?
Mo6 O40 1.676(4) . ?
Mo6 O12 1.952(4) . ?
Mo6 O15 1.967(4) . ?
Mo6 O25 2.022(4) . ?
Mo6 O9 2.080(4) . ?
Mo6 Mo12 2.5985(10) . ?
Mo7 O31 1.685(4) . ?
Mo7 O23 1.946(4) . ?
Mo7 O5 1.970(4) . ?
Mo7 O6 1.986(4) . ?
Mo7 O22 2.042(4) . ?
Mo8 O38 1.694(4) . ?
Mo8 O33 1.820(4) . ?
Mo8 O22 1.821(4) . ?
Mo8 O3 1.997(4) . ?
Mo8 O1 2.031(4) . ?
Mo8 Mo10 3.1796(11) . ?
Mo9 O24 1.689(4) . ?
Mo9 O27 1.828(4) . ?
Mo9 O16 1.846(4) . ?
Mo9 O17 1.993(4) . ?
Mo9 O8 2.015(4) . ?
Mo10 O21 1.699(4) . ?
Mo10 O29 1.811(4) . ?
Mo10 O41 1.820(4) . ?
Mo10 O3 2.000(4) . ?
Mo10 O1 2.005(4) . ?
Mo11 O39 1.668(4) . ?
Mo11 O2 1.957(4) . ?
Mo11 O10 1.971(4) . ?
Mo11 O27 1.998(4) . ?
Mo11 O30 2.100(4) . ?
Mo12 O35 1.672(4) . ?
Mo12 O32 1.955(4) . ?
Mo12 O15 1.976(4) . ?
Mo12 O12 1.983(4) . ?
Mo12 O41 2.029(4) . ?
Zn1 O5 2.020(4) . ?
Zn1 O8 2.037(4) . ?
Zn1 O4 2.114(4) . ?
Zn1 N2 2.131(5) . ?
Zn1 N1 2.256(5) . ?
Zn2 O1 1.934(4) . ?
Zn2 O13 1.952(4) . ?
Zn2 O19 1.953(4) . ?
Zn2 O2 1.963(4) . ?
Zn3 O12 2.029(4) . ?
Zn3 O10 2.035(4) . ?
Zn3 O17 2.100(4) . ?
Zn3 N8 2.170(5) . ?
Zn3 N7 2.177(5) . ?
Zn4 O15 2.039(4) . ?
Zn4 O6 2.056(4) . ?
Zn4 O3 2.069(4) . ?
Zn4 N9 2.188(5) . ?
Zn4 N10 2.202(5) . ?
Zn5 N4 2.073(5) . ?
Zn5 N5 2.083(6) . ?
Zn5 N3 2.089(6) . ?
Zn5 O42 2.126(5) . ?
Zn5 N6 2.129(6) . ?
Zn5 O19 2.450(4) . ?
P1 O26 1.545(4) . ?
P1 O34 1.554(4) . ?
P1 O7 1.559(4) . ?
P1 O11 1.567(4) . ?
O9 H9 0.84(2) . ?
O19 C1A 1.277(7) . ?
O30 H30 0.84(2) . ?
O42 C1A 1.236(7) . ?
N1 C5 1.331(7) . ?
N1 C1 1.337(8) . ?
N2 C6 1.354(7) . ?
N2 C10 1.353(8) . ?
N3 C11 1.338(11) . ?
N3 C15 1.346(9) . ?
N4 C20 1.333(9) . ?
N4 C16 1.342(8) . ?
N5 C21 1.338(10) . ?
N5 C25 1.360(10) . ?
N6 C26 1.334(9) . ?
N6 C30 1.346(9) . ?
N7 C36 1.350(8) . ?
N7 C40 1.353(8) . ?
N8 C31 1.345(8) . ?
N8 C35 1.355(7) . ?
N9 C41 1.345(8) . ?
N9 C45 1.348(7) . ?
N10 C50 1.344(8) . ?
N10 C46 1.351(7) . ?
C1 C2 1.374(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.375(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.405(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.487(8) . ?
C6 C7 1.406(8) . ?
C7 C8 1.392(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.362(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.376(8) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C45 C44 1.404(8) . ?
C45 C46 1.470(8) . ?
C46 C47 1.384(8) . ?
C47 C48 1.391(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.353(9) . ?
C48 H48A 0.9300 . ?
C49 C50 1.394(8) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C1A C2A 1.508(9) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C28 C29 1.351(13) . ?
C28 C27 1.385(12) . ?
C28 H28A 0.9300 . ?
C29 C30 1.361(11) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.380(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.371(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.386(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.390(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.490(9) . ?
C36 C37 1.393(8) . ?
C37 C38 1.364(10) . ?
C37 H37A 0.9300 . ?
C38 C39 1.381(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.388(9) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.366(9) . ?
C41 H41A 0.9300 . ?
C42 C43 1.368(9) . ?
C42 H42A 0.9300 . ?
C43 C44 1.388(9) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C11 C12 1.376(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.367(15) . ?
C12 H12A 0.9300 . ?
C13 C14 1.364(14) . ?
C13 H13A 0.9300 . ?
C14 C15 1.372(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.475(10) . ?
C16 C17 1.384(9) . ?
C17 C18 1.387(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.368(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.401(10) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.366(14) . ?
C21 H21A 0.9300 . ?
C22 C23 1.350(17) . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(16) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.479(11) . ?
C26 C27 1.388(10) . ?
C27 H27A 0.9300 . ?
O1W H1WA 0.8935 . ?
O1W H1WB 0.9062 . ?
O2W H2WA 0.9054 . ?
O2W H2WB 0.8944 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O36 Mo1 O23 100.96(18) . . ?
O36 Mo1 O13 104.25(18) . . ?
O23 Mo1 O13 153.11(15) . . ?
O36 Mo1 O4 107.18(18) . . ?
O23 Mo1 O4 88.51(15) . . ?
O13 Mo1 O4 92.86(15) . . ?
O36 Mo1 O33 99.64(18) . . ?
O23 Mo1 O33 84.89(16) . . ?
O13 Mo1 O33 81.83(15) . . ?
O4 Mo1 O33 153.14(15) . . ?
O36 Mo1 O34 172.64(16) . . ?
O23 Mo1 O34 75.52(14) . . ?
O13 Mo1 O34 78.35(14) . . ?
O4 Mo1 O34 79.38(13) . . ?
O33 Mo1 O34 73.76(13) . . ?
O36 Mo1 Mo5 99.49(14) . . ?
O23 Mo1 Mo5 135.98(11) . . ?
O13 Mo1 Mo5 47.76(10) . . ?
O4 Mo1 Mo5 48.13(11) . . ?
O33 Mo1 Mo5 129.08(12) . . ?
O34 Mo1 Mo5 87.37(8) . . ?
O37 Mo2 O6 105.45(18) . . ?
O37 Mo2 O5 103.78(18) . . ?
O6 Mo2 O5 95.47(15) . . ?
O37 Mo2 O14 101.49(17) . . ?
O6 Mo2 O14 152.04(15) . . ?
O5 Mo2 O14 85.16(15) . . ?
O37 Mo2 O9 97.91(18) . . ?
O6 Mo2 O9 87.14(15) . . ?
O5 Mo2 O9 156.56(15) . . ?
O14 Mo2 O9 81.87(15) . . ?
O37 Mo2 Mo7 99.54(14) . . ?
O6 Mo2 Mo7 49.20(11) . . ?
O5 Mo2 Mo7 48.71(11) . . ?
O14 Mo2 Mo7 132.72(11) . . ?
O9 Mo2 Mo7 135.91(10) . . ?
O20 Mo3 O25 103.67(18) . . ?
O20 Mo3 O14 105.03(18) . . ?
O25 Mo3 O14 97.58(17) . . ?
O20 Mo3 O17 103.18(17) . . ?
O25 Mo3 O17 87.91(16) . . ?
O14 Mo3 O17 149.02(16) . . ?
O20 Mo3 O8 100.08(17) . . ?
O25 Mo3 O8 153.66(16) . . ?
O14 Mo3 O8 87.01(16) . . ?
O17 Mo3 O8 75.64(15) . . ?
O20 Mo3 Mo9 96.68(13) . . ?
O25 Mo3 Mo9 125.59(12) . . ?
O14 Mo3 Mo9 124.95(12) . . ?
O17 Mo3 Mo9 38.05(11) . . ?
O8 Mo3 Mo9 39.06(10) . . ?
O28 Mo4 O32 101.80(18) . . ?
O28 Mo4 O10 103.81(18) . . ?
O32 Mo4 O10 88.58(15) . . ?
O28 Mo4 O2 104.26(18) . . ?
O32 Mo4 O2 152.30(15) . . ?
O10 Mo4 O2 94.17(15) . . ?
O28 Mo4 O29 100.64(17) . . ?
O32 Mo4 O29 84.32(15) . . ?
O10 Mo4 O29 155.46(15) . . ?
O2 Mo4 O29 81.82(15) . . ?
O28 Mo4 O26 173.22(16) . . ?
O32 Mo4 O26 74.11(14) . . ?
O10 Mo4 O26 81.68(14) . . ?
O2 Mo4 O26 79.02(14) . . ?
O29 Mo4 O26 73.78(13) . . ?
O28 Mo4 Mo11 99.01(14) . . ?
O32 Mo4 Mo11 135.71(11) . . ?
O10 Mo4 Mo11 48.41(11) . . ?
O2 Mo4 Mo11 48.02(10) . . ?
O29 Mo4 Mo11 129.26(11) . . ?
O26 Mo4 Mo11 87.59(8) . . ?
O18 Mo5 O13 104.83(18) . . ?
O18 Mo5 O4 105.79(18) . . ?
O13 Mo5 O4 94.08(15) . . ?
O18 Mo5 O16 98.03(17) . . ?
O13 Mo5 O16 156.10(15) . . ?
O4 Mo5 O16 86.26(15) . . ?
O18 Mo5 O30 97.29(18) . . ?
O13 Mo5 O30 84.44(15) . . ?
O4 Mo5 O30 156.42(15) . . ?
O16 Mo5 O30 85.83(15) . . ?
O18 Mo5 O11 170.24(17) . . ?
O13 Mo5 O11 80.06(14) . . ?
O4 Mo5 O11 82.00(14) . . ?
O16 Mo5 O11 76.32(13) . . ?
O30 Mo5 O11 74.55(13) . . ?
O18 Mo5 Mo1 98.85(14) . . ?
O13 Mo5 Mo1 48.58(11) . . ?
O4 Mo5 Mo1 48.60(11) . . ?
O16 Mo5 Mo1 134.60(11) . . ?
O30 Mo5 Mo1 132.81(11) . . ?
O11 Mo5 Mo1 90.71(8) . . ?
O40 Mo6 O12 105.87(19) . . ?
O40 Mo6 O15 104.79(18) . . ?
O12 Mo6 O15 95.31(15) . . ?
O40 Mo6 O25 101.68(17) . . ?
O12 Mo6 O25 83.26(15) . . ?
O15 Mo6 O25 152.82(15) . . ?
O40 Mo6 O9 96.95(19) . . ?
O12 Mo6 O9 155.71(15) . . ?
O15 Mo6 O9 86.65(15) . . ?
O25 Mo6 O9 84.09(14) . . ?
O40 Mo6 Mo12 99.70(15) . . ?
O12 Mo6 Mo12 49.19(11) . . ?
O15 Mo6 Mo12 48.94(11) . . ?
O25 Mo6 Mo12 131.66(11) . . ?
O9 Mo6 Mo12 135.21(10) . . ?
O31 Mo7 O23 100.55(18) . . ?
O31 Mo7 O5 104.81(18) . . ?
O23 Mo7 O5 86.94(15) . . ?
O31 Mo7 O6 104.22(18) . . ?
O23 Mo7 O6 153.86(15) . . ?
O5 Mo7 O6 94.62(15) . . ?
O31 Mo7 O22 99.01(17) . . ?
O23 Mo7 O22 86.02(15) . . ?
O5 Mo7 O22 156.02(15) . . ?
O6 Mo7 O22 82.03(14) . . ?
O31 Mo7 Mo2 99.39(14) . . ?
O23 Mo7 Mo2 134.64(11) . . ?
O5 Mo7 Mo2 48.55(11) . . ?
O6 Mo7 Mo2 48.48(10) . . ?
O22 Mo7 Mo2 130.05(11) . . ?
O38 Mo8 O33 105.08(18) . . ?
O38 Mo8 O22 103.33(18) . . ?
O33 Mo8 O22 97.97(17) . . ?
O38 Mo8 O3 102.89(17) . . ?
O33 Mo8 O3 148.96(16) . . ?
O22 Mo8 O3 88.39(16) . . ?
O38 Mo8 O1 100.23(18) . . ?
O33 Mo8 O1 88.15(16) . . ?
O22 Mo8 O1 153.12(16) . . ?
O3 Mo8 O1 73.81(15) . . ?
O38 Mo8 Mo10 97.13(14) . . ?
O33 Mo8 Mo10 124.71(13) . . ?
O22 Mo8 Mo10 125.28(12) . . ?
O3 Mo8 Mo10 37.33(11) . . ?
O1 Mo8 Mo10 37.74(10) . . ?
O24 Mo9 O27 103.29(18) . . ?
O24 Mo9 O16 104.61(18) . . ?
O27 Mo9 O16 97.99(17) . . ?
O24 Mo9 O17 101.87(18) . . ?
O27 Mo9 O17 86.74(15) . . ?
O16 Mo9 O17 151.17(15) . . ?
O24 Mo9 O8 101.65(18) . . ?
O27 Mo9 O8 151.81(15) . . ?
O16 Mo9 O8 88.20(16) . . ?
O17 Mo9 O8 75.41(15) . . ?
O24 Mo9 Mo3 96.83(14) . . ?
O27 Mo9 Mo3 123.78(12) . . ?
O16 Mo9 Mo3 126.70(12) . . ?
O17 Mo9 Mo3 37.52(10) . . ?
O8 Mo9 Mo3 39.36(10) . . ?
O21 Mo10 O29 105.62(18) . . ?
O21 Mo10 O41 102.75(18) . . ?
O29 Mo10 O41 98.50(17) . . ?
O21 Mo10 O3 102.05(18) . . ?
O29 Mo10 O3 149.72(15) . . ?
O41 Mo10 O3 87.03(16) . . ?
O21 Mo10 O1 101.13(17) . . ?
O29 Mo10 O1 88.43(16) . . ?
O41 Mo10 O1 152.26(16) . . ?
O3 Mo10 O1 74.29(15) . . ?
O21 Mo10 Mo8 97.15(14) . . ?
O29 Mo10 Mo8 125.59(12) . . ?
O41 Mo10 Mo8 123.85(12) . . ?
O3 Mo10 Mo8 37.26(10) . . ?
O1 Mo10 Mo8 38.31(11) . . ?
O39 Mo11 O2 104.54(18) . . ?
O39 Mo11 O10 104.96(19) . . ?
O2 Mo11 O10 95.59(15) . . ?
O39 Mo11 O27 101.18(18) . . ?
O2 Mo11 O27 153.43(15) . . ?
O10 Mo11 O27 83.99(15) . . ?
O39 Mo11 O30 97.48(18) . . ?
O2 Mo11 O30 83.29(15) . . ?
O10 Mo11 O30 157.03(15) . . ?
O27 Mo11 O30 86.94(15) . . ?
O39 Mo11 Mo4 100.12(15) . . ?
O2 Mo11 Mo4 49.00(11) . . ?
O10 Mo11 Mo4 48.90(10) . . ?
O27 Mo11 Mo4 131.92(11) . . ?
O30 Mo11 Mo4 131.87(11) . . ?
O35 Mo12 O32 101.66(18) . . ?
O35 Mo12 O15 105.12(19) . . ?
O32 Mo12 O15 151.81(15) . . ?
O35 Mo12 O12 105.16(18) . . ?
O32 Mo12 O12 87.29(15) . . ?
O15 Mo12 O12 94.04(15) . . ?
O35 Mo12 O41 99.76(18) . . ?
O32 Mo12 O41 84.54(15) . . ?
O15 Mo12 O41 82.43(15) . . ?
O12 Mo12 O41 154.87(15) . . ?
O35 Mo12 Mo6 99.42(15) . . ?
O32 Mo12 Mo6 134.45(11) . . ?
O15 Mo12 Mo6 48.62(10) . . ?
O12 Mo12 Mo6 48.17(11) . . ?
O41 Mo12 Mo6 130.58(11) . . ?
O5 Zn1 O8 104.61(15) . . ?
O5 Zn1 O4 88.30(15) . . ?
O8 Zn1 O4 96.39(15) . . ?
O5 Zn1 N2 132.77(17) . . ?
O8 Zn1 N2 122.62(17) . . ?
O4 Zn1 N2 86.75(16) . . ?
O5 Zn1 N1 95.37(16) . . ?
O8 Zn1 N1 103.19(16) . . ?
O4 Zn1 N1 158.43(16) . . ?
N2 Zn1 N1 75.15(17) . . ?
O1 Zn2 O13 110.69(16) . . ?
O1 Zn2 O19 113.21(17) . . ?
O13 Zn2 O19 106.96(17) . . ?
O1 Zn2 O2 111.86(16) . . ?
O13 Zn2 O2 103.57(16) . . ?
O19 Zn2 O2 110.01(17) . . ?
O12 Zn3 O10 93.61(15) . . ?
O12 Zn3 O17 99.24(15) . . ?
O10 Zn3 O17 98.15(15) . . ?
O12 Zn3 N8 89.66(17) . . ?
O10 Zn3 N8 99.32(17) . . ?
O17 Zn3 N8 159.82(16) . . ?
O12 Zn3 N7 132.12(18) . . ?
O10 Zn3 N7 133.04(17) . . ?
O17 Zn3 N7 85.92(17) . . ?
N8 Zn3 N7 74.78(18) . . ?
O15 Zn4 O6 93.33(15) . . ?
O15 Zn4 O3 99.09(15) . . ?
O6 Zn4 O3 99.17(14) . . ?
O15 Zn4 N9 95.37(17) . . ?
O6 Zn4 N9 95.37(17) . . ?
O3 Zn4 N9 158.79(16) . . ?
O15 Zn4 N10 133.36(16) . . ?
O6 Zn4 N10 132.33(16) . . ?
O3 Zn4 N10 84.40(16) . . ?
N9 Zn4 N10 74.39(18) . . ?
N4 Zn5 N5 115.1(2) . . ?
N4 Zn5 N3 79.3(2) . . ?
N5 Zn5 N3 107.1(3) . . ?
N4 Zn5 O42 148.9(2) . . ?
N5 Zn5 O42 96.0(2) . . ?
N3 Zn5 O42 93.9(2) . . ?
N4 Zn5 N6 97.5(2) . . ?
N5 Zn5 N6 78.4(3) . . ?
N3 Zn5 N6 174.3(2) . . ?
O42 Zn5 N6 86.4(2) . . ?
N4 Zn5 O19 93.24(18) . . ?
N5 Zn5 O19 149.70(18) . . ?
N3 Zn5 O19 87.6(2) . . ?
O42 Zn5 O19 55.94(15) . . ?
N6 Zn5 O19 87.9(2) . . ?
O26 P1 O34 111.4(2) . . ?
O26 P1 O7 108.8(2) . . ?
O34 P1 O7 108.6(2) . . ?
O26 P1 O11 107.7(2) . . ?
O34 P1 O11 108.4(2) . . ?
O7 P1 O11 112.0(2) . . ?
Zn2 O1 Mo10 123.30(19) . . ?
Zn2 O1 Mo8 123.42(19) . . ?
Mo10 O1 Mo8 103.95(16) . . ?
Mo11 O2 Zn2 136.4(2) . . ?
Mo11 O2 Mo4 82.99(14) . . ?
Zn2 O2 Mo4 129.67(19) . . ?
Mo8 O3 Mo10 105.42(16) . . ?
Mo8 O3 Zn4 126.37(19) . . ?
Mo10 O3 Zn4 126.94(19) . . ?
Mo5 O4 Mo1 83.27(14) . . ?
Mo5 O4 Zn1 133.19(19) . . ?
Mo1 O4 Zn1 140.49(19) . . ?
Mo2 O5 Mo7 82.73(13) . . ?
Mo2 O5 Zn1 128.11(19) . . ?
Mo7 O5 Zn1 144.4(2) . . ?
Mo2 O6 Mo7 82.32(13) . . ?
Mo2 O6 Zn4 140.3(2) . . ?
Mo7 O6 Zn4 133.22(19) . . ?
Mo9 O8 Mo3 101.58(16) . . ?
Mo9 O8 Zn1 131.59(19) . . ?
Mo3 O8 Zn1 124.13(18) . . ?
Mo2 O9 Mo6 120.42(17) . . ?
Mo2 O9 H9 102(4) . . ?
Mo6 O9 H9 110(4) . . ?
Mo11 O10 Mo4 82.69(14) . . ?
Mo11 O10 Zn3 132.85(19) . . ?
Mo4 O10 Zn3 138.48(19) . . ?
P1 O11 Mo5 125.8(2) . . ?
Mo6 O12 Mo12 82.64(14) . . ?
Mo6 O12 Zn3 132.29(19) . . ?
Mo12 O12 Zn3 140.4(2) . . ?
Mo5 O13 Zn2 135.9(2) . . ?
Mo5 O13 Mo1 83.65(14) . . ?
Zn2 O13 Mo1 131.45(19) . . ?
Mo3 O14 Mo2 127.86(19) . . ?
Mo6 O15 Mo12 82.44(14) . . ?
Mo6 O15 Zn4 141.5(2) . . ?
Mo12 O15 Zn4 132.97(19) . . ?
Mo9 O16 Mo5 121.97(18) . . ?
Mo3 O17 Mo9 104.43(17) . . ?
Mo3 O17 Zn3 126.04(18) . . ?
Mo9 O17 Zn3 128.81(18) . . ?
C1A O19 Zn2 135.4(4) . . ?
C1A O19 Zn5 84.1(4) . . ?
Zn2 O19 Zn5 140.4(2) . . ?
Mo8 O22 Mo7 123.56(18) . . ?
Mo1 O23 Mo7 123.48(18) . . ?
Mo3 O25 Mo6 124.77(19) . . ?
P1 O26 Mo4 129.1(2) . . ?
Mo9 O27 Mo11 126.40(19) . . ?
Mo10 O29 Mo4 125.31(19) . . ?
Mo11 O30 Mo5 118.70(17) . . ?
Mo11 O30 H30 109(4) . . ?
Mo5 O30 H30 122(4) . . ?
Mo4 O32 Mo12 126.29(18) . . ?
Mo8 O33 Mo1 125.2(2) . . ?
P1 O34 Mo1 127.7(2) . . ?
Mo10 O41 Mo12 125.10(19) . . ?
C1A O42 Zn5 100.3(4) . . ?
C5 N1 C1 117.9(5) . . ?
C5 N1 Zn1 114.1(4) . . ?
C1 N1 Zn1 127.9(4) . . ?
C6 N2 C10 117.6(5) . . ?
C6 N2 Zn1 118.1(4) . . ?
C10 N2 Zn1 124.2(4) . . ?
C11 N3 C15 120.1(7) . . ?
C11 N3 Zn5 125.4(5) . . ?
C15 N3 Zn5 113.7(5) . . ?
C20 N4 C16 119.1(6) . . ?
C20 N4 Zn5 126.2(5) . . ?
C16 N4 Zn5 114.7(4) . . ?
C21 N5 C25 118.1(8) . . ?
C21 N5 Zn5 127.8(7) . . ?
C25 N5 Zn5 114.0(5) . . ?
C26 N6 C30 118.9(6) . . ?
C26 N6 Zn5 112.0(5) . . ?
C30 N6 Zn5 124.8(5) . . ?
C36 N7 C40 117.5(5) . . ?
C36 N7 Zn3 117.4(4) . . ?
C40 N7 Zn3 125.0(4) . . ?
C31 N8 C35 118.1(5) . . ?
C31 N8 Zn3 124.3(4) . . ?
C35 N8 Zn3 117.4(4) . . ?
C41 N9 C45 118.3(5) . . ?
C41 N9 Zn4 125.1(4) . . ?
C45 N9 Zn4 116.6(4) . . ?
C50 N10 C46 117.8(5) . . ?
C50 N10 Zn4 125.3(4) . . ?
C46 N10 Zn4 116.9(4) . . ?
N1 C1 C2 123.4(6) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 C5 119.0(6) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 122.0(6) . . ?
N1 C5 C6 116.9(5) . . ?
C4 C5 C6 121.2(5) . . ?
N2 C6 C7 121.4(6) . . ?
N2 C6 C5 115.7(5) . . ?
C7 C6 C5 122.9(5) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C9 C8 C7 118.2(6) . . ?
C9 C8 H8A 120.9 . . ?
C7 C8 H8A 120.9 . . ?
C8 C9 C10 120.3(6) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
N2 C10 C9 122.9(6) . . ?
N2 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
N9 C45 C44 121.0(6) . . ?
N9 C45 C46 116.8(5) . . ?
C44 C45 C46 122.1(5) . . ?
N10 C46 C47 122.0(6) . . ?
N10 C46 C45 115.2(5) . . ?
C47 C46 C45 122.8(5) . . ?
C46 C47 C48 119.3(6) . . ?
C46 C47 H47A 120.3 . . ?
C48 C47 H47A 120.3 . . ?
C49 C48 C47 119.0(6) . . ?
C49 C48 H48A 120.5 . . ?
C47 C48 H48A 120.5 . . ?
C48 C49 C50 119.3(6) . . ?
C48 C49 H49A 120.3 . . ?
C50 C49 H49A 120.3 . . ?
N10 C50 C49 122.6(6) . . ?
N10 C50 H50A 118.7 . . ?
C49 C50 H50A 118.7 . . ?
O42 C1A O19 119.0(6) . . ?
O42 C1A C2A 120.1(6) . . ?
O19 C1A C2A 120.9(6) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C29 C28 C27 119.3(7) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 119.0(8) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
N6 C30 C29 122.8(8) . . ?
N6 C30 H30A 118.6 . . ?
C29 C30 H30A 118.6 . . ?
N8 C31 C32 123.0(6) . . ?
N8 C31 H31A 118.5 . . ?
C32 C31 H31A 118.5 . . ?
C33 C32 C31 119.3(7) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 118.6(6) . . ?
C32 C33 H33A 120.7 . . ?
C34 C33 H33A 120.7 . . ?
C33 C34 C35 119.9(6) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
N8 C35 C34 121.1(6) . . ?
N8 C35 C36 115.2(5) . . ?
C34 C35 C36 123.7(6) . . ?
N7 C36 C37 122.3(6) . . ?
N7 C36 C35 115.1(5) . . ?
C37 C36 C35 122.6(6) . . ?
C38 C37 C36 119.2(6) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C37 C38 C39 119.8(6) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C40 118.4(7) . . ?
C38 C39 H39A 120.8 . . ?
C40 C39 H39A 120.8 . . ?
N7 C40 C39 122.8(6) . . ?
N7 C40 H40A 118.6 . . ?
C39 C40 H40A 118.6 . . ?
N9 C41 C42 123.4(6) . . ?
N9 C41 H41A 118.3 . . ?
C42 C41 H41A 118.3 . . ?
C41 C42 C43 119.1(6) . . ?
C41 C42 H42A 120.4 . . ?
C43 C42 H42A 120.4 . . ?
C42 C43 C44 119.1(6) . . ?
C42 C43 H43A 120.4 . . ?
C44 C43 H43A 120.4 . . ?
C43 C44 C45 119.0(6) . . ?
C43 C44 H44A 120.5 . . ?
C45 C44 H44A 120.5 . . ?
N3 C11 C12 122.1(8) . . ?
N3 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
C13 C12 C11 117.0(9) . . ?
C13 C12 H12A 121.5 . . ?
C11 C12 H12A 121.5 . . ?
C14 C13 C12 121.7(9) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 118.9(9) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
N3 C15 C14 120.2(8) . . ?
N3 C15 C16 116.3(6) . . ?
C14 C15 C16 123.6(7) . . ?
N4 C16 C17 121.8(7) . . ?
N4 C16 C15 115.7(6) . . ?
C17 C16 C15 122.5(6) . . ?
C16 C17 C18 118.4(7) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 117.4(7) . . ?
C18 C19 H19A 121.3 . . ?
C20 C19 H19A 121.3 . . ?
N4 C20 C19 122.6(7) . . ?
N4 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
N5 C21 C22 122.7(10) . . ?
N5 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C23 C22 C21 119.0(10) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 120.1(11) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 118.6(11) . . ?
C25 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
N5 C25 C24 121.4(8) . . ?
N5 C25 C26 115.6(6) . . ?
C24 C25 C26 123.0(8) . . ?
N6 C26 C27 120.5(7) . . ?
N6 C26 C25 115.7(6) . . ?
C27 C26 C25 123.8(7) . . ?
C28 C27 C26 119.3(8) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
H1WA O1W H1WB 91.4 . . ?
H2WA O2W H2WB 92.8 . . ?

_refine_diff_density_max         2.187
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.210

