# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2119481'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2022-01-18 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            'C55 H58 Mo12 N12 O40.50 P Zn2'
_chemical_formula_weight         2848.12

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'
Mo Mo -1.6832 0.6857 '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'

_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                   23.936(2)
_cell_length_b                   18.220(2)
_cell_length_c                   19.260(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.755(2)
_cell_angle_gamma                90
_cell_volume                     8043.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.3915
_cell_measurement_theta_max      26.9915

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_F_000             5500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.504
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_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            28661
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.428
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7073
_reflns_number_gt                6278
_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       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0240P)²+16.9351P] 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         7073
_refine_ls_number_parameters     564
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.49296(2) 0.41025(2) 0.11988(2) 0.01774(8) Uani 1 1 d . . . . .
Mo2 Mo 0.37731(2) 0.26358(2) 0.09377(2) 0.01684(8) Uani 1 1 d . . . . .
Mo3 Mo 0.38970(2) 0.40751(2) 0.23038(2) 0.01863(8) Uani 1 1 d . . . . .
Mo4 Mo 0.38826(2) 0.12938(2) 0.22007(2) 0.01907(8) Uani 1 1 d . . . . .
Mo5 Mo 0.40134(2) 0.27514(2) 0.35797(2) 0.01817(8) Uani 1 1 d . . . . .
Mo6 Mo 0.51605(2) 0.12629(2) 0.38182(2) 0.01824(8) Uani 1 1 d . . . . .
Zn1 Zn 0.51899(2) 0.26694(2) 0.48829(2) 0.02637(11) Uani 1 1 d . . . . .
P1 P 0.500000 0.26852(6) 0.250000 0.0125(2) Uani 1 2 d S T P . .
O1 O 0.55803(10) 0.45427(12) 0.18273(12) 0.0218(5) Uani 1 1 d . . . . .
O2 O 0.54272(10) 0.34644(12) 0.07930(11) 0.0213(5) Uani 1 1 d . . . . .
O3 O 0.47108(11) 0.47312(13) 0.05323(12) 0.0279(6) Uani 1 1 d . . . . .
O4 O 0.43781(10) 0.32824(12) 0.08145(11) 0.0198(5) Uani 1 1 d . . . . .
O5 O 0.44460(10) 0.43175(12) 0.17832(11) 0.0208(5) Uani 1 1 d . . . . .
O6 O 0.53470(9) 0.31735(11) 0.21224(11) 0.0165(5) Uani 1 1 d . . . . .
O7 O 0.33825(11) 0.47190(13) 0.20153(13) 0.0302(6) Uani 1 1 d . . . . .
O8 O 0.36363(10) 0.33213(12) 0.15920(11) 0.0212(5) Uani 1 1 d . . . . .
O9 O 0.32193(10) 0.27829(13) 0.01793(12) 0.0256(6) Uani 1 1 d . . . . .
O10 O 0.34690(10) 0.18630(12) 0.13621(11) 0.0200(5) Uani 1 1 d . . . . .
O11 O 0.45696(9) 0.21951(11) 0.19473(11) 0.0162(5) Uani 1 1 d . . . . .
O12 O 0.36224(10) 0.35258(12) 0.30010(11) 0.0210(5) Uani 1 1 d . . . . .
O13 O 0.37584(10) 0.20495(12) 0.28427(11) 0.0211(5) Uani 1 1 d . . . . .
O14 O 0.33922(11) 0.06510(13) 0.22432(13) 0.0312(6) Uani 1 1 d . . . . .
O15 O 0.45516(10) 0.10386(12) 0.30040(12) 0.0222(5) Uani 1 1 d . . . . .
O16 O 0.35839(11) 0.25937(14) 0.41165(13) 0.0300(6) Uani 1 1 d . . . . .
O17 O 0.46824(10) 0.20810(12) 0.39929(12) 0.0204(5) Uani 1 1 d . . . . .
O18 O 0.50857(11) 0.06328(13) 0.44289(13) 0.0306(6) Uani 1 1 d . . . . .
O19 O 0.57308(10) 0.08360(12) 0.34594(12) 0.0216(5) Uani 1 1 d . . . . .
O20 O 0.57907(10) 0.18861(12) 0.44750(11) 0.0206(5) Uani 1 1 d . . . . .
N1 N 0.47232(14) 0.22770(16) 0.55596(16) 0.0286(7) Uani 1 1 d . . . . .
N2 N 0.58358(13) 0.30877(19) 0.57312(15) 0.0332(8) Uani 1 1 d . . . . .
N3 N 0.65157(14) 0.3878(2) 0.63284(16) 0.0379(8) Uani 1 1 d . . . . .
N4 N 0.73731(13) 0.45236(16) 0.47605(16) 0.0280(7) Uani 1 1 d . . . . .
N5 N 0.82506(13) 0.40758(16) 0.49788(16) 0.0310(7) Uani 1 1 d . . . . .
H5 H 0.854259 0.378322 0.512804 0.037 Uiso 1 1 calc R U . . .
N6 N 0.43989(17) 0.15820(17) 0.63125(18) 0.0423(9) Uani 1 1 d . . . . .
C1 C 0.46404(18) 0.1608(2) 0.5759(2) 0.0356(10) Uani 1 1 d . . . . .
H1 H 0.473828 0.119123 0.554111 0.043 Uiso 1 1 calc R U . . .
C2 C 0.45186(18) 0.27349(19) 0.6013(2) 0.0304(9) Uani 1 1 d . . . . .
C3 C 0.44953(19) 0.3495(2) 0.6039(2) 0.0425(11) Uani 1 1 d . . . . .
H3 H 0.462692 0.378456 0.572079 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4271(2) 0.3806(3) 0.6552(3) 0.0625(15) Uani 1 1 d . . . . .
H4 H 0.425490 0.431467 0.658661 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4066(3) 0.3367(3) 0.7024(3) 0.0703(17) Uani 1 1 d . . . . .
H5A H 0.391381 0.359347 0.736289 0.084 Uiso 1 1 calc R U . . .
C6 C 0.4081(3) 0.2616(3) 0.7005(3) 0.0640(16) Uani 1 1 d . . . . .
H6 H 0.394077 0.232810 0.731673 0.077 Uiso 1 1 calc R U . . .
C7 C 0.4318(2) 0.2308(2) 0.6491(2) 0.0387(10) Uani 1 1 d . . . . .
C8 C 0.4277(3) 0.0919(2) 0.6687(2) 0.0594(14) Uani 1 1 d . . . . .
H8A H 0.433055 0.048659 0.641922 0.071 Uiso 1 1 calc R U . . .
H8B H 0.387438 0.092906 0.669593 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4680(2) 0.0869(2) 0.7467(3) 0.0606(15) Uani 1 1 d . . . . .
H9A H 0.459749 0.128053 0.774201 0.073 Uiso 1 1 calc R U . . .
H9B H 0.458812 0.042342 0.768688 0.073 Uiso 1 1 calc R U . . .
C10 C 0.59859(17) 0.3786(2) 0.58537(19) 0.0371(10) Uani 1 1 d . . . . .
H10 H 0.574815 0.417389 0.563291 0.044 Uiso 1 1 calc R U . . .
C11 C 0.62980(17) 0.2692(2) 0.61792(19) 0.0346(10) Uani 1 1 d . . . . .
C12 C 0.67296(17) 0.3183(3) 0.6548(2) 0.0395(10) Uani 1 1 d . . . . .
C13 C 0.7248(2) 0.2937(4) 0.7030(3) 0.0605(15) Uani 1 1 d . . . . .
H13 H 0.753662 0.326363 0.727509 0.073 Uiso 1 1 calc R U . . .
C14 C 0.7315(3) 0.2199(4) 0.7127(3) 0.0796(19) Uani 1 1 d . . . . .
H14 H 0.765953 0.201915 0.743995 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6879(2) 0.1699(3) 0.6769(3) 0.0678(16) Uani 1 1 d . . . . .
H15 H 0.693676 0.119900 0.685758 0.081 Uiso 1 1 calc R U . . .
C16 C 0.6363(2) 0.1943(3) 0.6284(2) 0.0473(11) Uani 1 1 d . . . . .
H16 H 0.607381 0.161615 0.604044 0.057 Uiso 1 1 calc R U . . .
C17 C 0.67795(19) 0.4590(3) 0.6611(2) 0.0472(11) Uani 1 1 d . . . . .
H17A H 0.703060 0.451386 0.710039 0.057 Uiso 1 1 calc R U . . .
H17B H 0.646914 0.491865 0.664329 0.057 Uiso 1 1 calc R U . . .
C18 C 0.71307(19) 0.4967(3) 0.6180(2) 0.0474(11) Uani 1 1 d . . . . .
H18A H 0.744085 0.463827 0.614689 0.057 Uiso 1 1 calc R U . . .
H18B H 0.731275 0.539780 0.644661 0.057 Uiso 1 1 calc R U . . .
C19 C 0.67924(18) 0.5205(2) 0.5412(2) 0.0416(10) Uani 1 1 d . . . . .
H19A H 0.639296 0.531023 0.540238 0.050 Uiso 1 1 calc R U . . .
H19B H 0.696171 0.565788 0.529962 0.050 Uiso 1 1 calc R U . . .
C20 C 0.67852(16) 0.4648(2) 0.4825(2) 0.0327(9) Uani 1 1 d . . . . .
H20A H 0.662697 0.418824 0.493801 0.039 Uiso 1 1 calc R U . . .
H20B H 0.653374 0.482288 0.436482 0.039 Uiso 1 1 calc R U . . .
C21 C 0.77247(16) 0.3968(2) 0.50480(19) 0.0303(9) Uani 1 1 d . . . . .
H21 H 0.761456 0.355986 0.526738 0.036 Uiso 1 1 calc R U . . .
C22 C 0.76961(16) 0.5023(2) 0.44823(19) 0.0287(8) Uani 1 1 d . . . . .
C23 C 0.82562(16) 0.4738(2) 0.46259(19) 0.0278(8) Uani 1 1 d . . . . .
C24 C 0.86968(18) 0.5099(2) 0.4423(2) 0.0391(10) Uani 1 1 d . . . . .
H24 H 0.907223 0.490980 0.451949 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8539(2) 0.5755(2) 0.4069(2) 0.0497(12) Uani 1 1 d . . . . .
H25 H 0.881986 0.601978 0.392825 0.060 Uiso 1 1 calc R U . . .
C26 C 0.7978(2) 0.6041(2) 0.3911(2) 0.0502(12) Uani 1 1 d . . . . .
H26 H 0.789342 0.648384 0.366337 0.060 Uiso 1 1 calc R U . . .
C27 C 0.75429(18) 0.5680(2) 0.4115(2) 0.0403(10) Uani 1 1 d . . . . .
H27 H 0.716658 0.586791 0.401123 0.048 Uiso 1 1 calc R U . . .
C1A C 0.7240(7) 0.7585(9) 0.4711(8) 0.103(5) Uani 0.5 1 d . U P . .
O1A O 0.7630(11) 0.6932(15) 0.5741(16) 0.156(9) Uani 0.25 1 d . 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 O3 1.687(2) . ?
Mo1 O1 1.857(2) . ?
Mo1 O5 1.874(2) . ?
Mo1 O2 1.979(2) . ?
Mo1 O4 1.990(2) . ?
Mo1 O6 2.450(2) . ?
Mo2 O9 1.687(2) . ?
Mo2 O8 1.869(2) . ?
Mo2 O10 1.877(2) . ?
Mo2 O4 1.934(2) . ?
Mo2 O20 2.016(2) 2_655 ?
Mo2 O11 2.434(2) . ?
Mo3 O7 1.675(2) . ?
Mo3 O8 1.914(2) . ?
Mo3 O5 1.920(2) . ?
Mo3 O12 1.935(2) . ?
Mo3 O1 1.971(2) 2_655 ?
Mo3 O6 2.458(2) 2_655 ?
Mo4 O14 1.677(2) . ?
Mo4 O13 1.930(2) . ?
Mo4 O10 1.935(2) . ?
Mo4 O15 1.935(2) . ?
Mo4 O19 1.961(2) 2_655 ?
Mo4 O11 2.470(2) . ?
Mo5 O16 1.680(2) . ?
Mo5 O12 1.873(2) . ?
Mo5 O13 1.877(2) . ?
Mo5 O17 1.989(2) . ?
Mo5 O2 2.002(2) 2_655 ?
Mo5 O6 2.441(2) 2_655 ?
Mo6 O18 1.690(2) . ?
Mo6 O15 1.853(2) . ?
Mo6 O19 1.868(2) . ?
Mo6 O17 1.966(2) . ?
Mo6 O20 2.016(2) . ?
Mo6 O11 2.455(2) 2_655 ?
Zn1 N2 2.046(3) . ?
Zn1 N1 2.073(3) . ?
Zn1 O17 2.089(2) . ?
Zn1 O2 2.206(2) 2_655 ?
Zn1 O4 2.218(2) 2_655 ?
Zn1 O20 2.318(2) . ?
P1 O6 1.536(2) 2_655 ?
P1 O6 1.536(2) . ?
P1 O11 1.536(2) 2_655 ?
P1 O11 1.536(2) . ?
N1 C1 1.310(5) . ?
N1 C2 1.395(4) . ?
N2 C10 1.324(5) . ?
N2 C11 1.392(5) . ?
N3 C10 1.343(5) . ?
N3 C12 1.386(5) . ?
N3 C17 1.477(5) . ?
N4 C21 1.331(5) . ?
N4 C22 1.397(4) . ?
N4 C20 1.465(5) . ?
N5 C21 1.318(5) . ?
N5 C23 1.387(4) . ?
N5 H5 0.8600 . ?
N6 C1 1.352(5) . ?
N6 C7 1.394(5) . ?
N6 C8 1.478(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(5) . ?
C2 C7 1.393(5) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.392(6) . ?
C6 H6 0.9300 . ?
C8 C9 1.537(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.499(10) 2_656 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9300 . ?
C11 C16 1.382(6) . ?
C11 C12 1.396(6) . ?
C12 C13 1.392(6) . ?
C13 C14 1.361(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.507(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.530(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.516(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9300 . ?
C22 C27 1.385(5) . ?
C22 C23 1.389(5) . ?
C23 C24 1.392(5) . ?
C24 C25 1.373(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C1A O1A 1.34(3) 7_666 ?
C1A C1A 1.44(3) 7_666 ?

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
O3 Mo1 O1 102.76(11) . . ?
O3 Mo1 O5 101.83(11) . . ?
O1 Mo1 O5 93.75(10) . . ?
O3 Mo1 O2 100.87(10) . . ?
O1 Mo1 O2 91.38(10) . . ?
O5 Mo1 O2 154.98(9) . . ?
O3 Mo1 O4 101.52(10) . . ?
O1 Mo1 O4 155.33(9) . . ?
O5 Mo1 O4 85.52(9) . . ?
O2 Mo1 O4 79.76(9) . . ?
O3 Mo1 O6 173.52(10) . . ?
O1 Mo1 O6 74.65(8) . . ?
O5 Mo1 O6 84.35(8) . . ?
O2 Mo1 O6 73.45(8) . . ?
O4 Mo1 O6 80.75(8) . . ?
O9 Mo2 O8 103.35(10) . . ?
O9 Mo2 O10 100.94(10) . . ?
O8 Mo2 O10 92.43(10) . . ?
O9 Mo2 O4 103.08(10) . . ?
O8 Mo2 O4 87.63(9) . . ?
O10 Mo2 O4 155.30(9) . . ?
O9 Mo2 O20 97.66(10) . 2_655 ?
O8 Mo2 O20 158.39(9) . 2_655 ?
O10 Mo2 O20 88.47(9) . 2_655 ?
O4 Mo2 O20 82.71(9) . 2_655 ?
O9 Mo2 O11 169.48(9) . . ?
O8 Mo2 O11 86.04(8) . . ?
O10 Mo2 O11 73.58(8) . . ?
O4 Mo2 O11 81.79(8) . . ?
O20 Mo2 O11 73.50(8) 2_655 . ?
O7 Mo3 O8 102.01(11) . . ?
O7 Mo3 O5 102.36(11) . . ?
O8 Mo3 O5 85.52(9) . . ?
O7 Mo3 O12 103.18(11) . . ?
O8 Mo3 O12 91.15(9) . . ?
O5 Mo3 O12 154.38(9) . . ?
O7 Mo3 O1 101.82(11) . 2_655 ?
O8 Mo3 O1 156.16(9) . 2_655 ?
O5 Mo3 O1 88.94(9) . 2_655 ?
O12 Mo3 O1 83.91(9) . 2_655 ?
O7 Mo3 O6 173.01(9) . 2_655 ?
O8 Mo3 O6 83.59(8) . 2_655 ?
O5 Mo3 O6 82.10(8) . 2_655 ?
O12 Mo3 O6 72.29(8) . 2_655 ?
O1 Mo3 O6 72.68(8) 2_655 2_655 ?
O14 Mo4 O13 103.16(11) . . ?
O14 Mo4 O10 102.60(11) . . ?
O13 Mo4 O10 90.93(9) . . ?
O14 Mo4 O15 102.87(11) . . ?
O13 Mo4 O15 84.49(9) . . ?
O10 Mo4 O15 154.50(9) . . ?
O14 Mo4 O19 101.67(11) . 2_655 ?
O13 Mo4 O19 155.13(9) . 2_655 ?
O10 Mo4 O19 84.85(9) . 2_655 ?
O15 Mo4 O19 88.84(9) . 2_655 ?
O14 Mo4 O11 171.59(10) . . ?
O13 Mo4 O11 83.49(8) . . ?
O10 Mo4 O11 71.84(8) . . ?
O15 Mo4 O11 82.71(8) . . ?
O19 Mo4 O11 71.90(8) 2_655 . ?
O16 Mo5 O12 101.87(11) . . ?
O16 Mo5 O13 103.05(11) . . ?
O12 Mo5 O13 93.76(10) . . ?
O16 Mo5 O17 102.34(11) . . ?
O12 Mo5 O17 155.15(9) . . ?
O13 Mo5 O17 86.16(9) . . ?
O16 Mo5 O2 99.27(11) . 2_655 ?
O12 Mo5 O2 90.16(10) . 2_655 ?
O13 Mo5 O2 156.01(9) . 2_655 ?
O17 Mo5 O2 80.54(9) . 2_655 ?
O16 Mo5 O6 171.07(10) . 2_655 ?
O12 Mo5 O6 73.65(8) . 2_655 ?
O13 Mo5 O6 85.12(8) . 2_655 ?
O17 Mo5 O6 81.59(8) . 2_655 ?
O2 Mo5 O6 73.30(8) 2_655 2_655 ?
O18 Mo6 O15 102.94(11) . . ?
O18 Mo6 O19 102.12(11) . . ?
O15 Mo6 O19 94.33(10) . . ?
O18 Mo6 O17 102.26(11) . . ?
O15 Mo6 O17 87.56(10) . . ?
O19 Mo6 O17 154.45(9) . . ?
O18 Mo6 O20 98.99(10) . . ?
O15 Mo6 O20 156.78(9) . . ?
O19 Mo6 O20 88.41(9) . . ?
O17 Mo6 O20 80.37(9) . . ?
O18 Mo6 O11 170.87(10) . 2_655 ?
O15 Mo6 O11 85.60(9) . 2_655 ?
O19 Mo6 O11 73.68(8) . 2_655 ?
O17 Mo6 O11 81.09(8) . 2_655 ?
O20 Mo6 O11 73.04(8) . 2_655 ?
N2 Zn1 N1 92.67(12) . . ?
N2 Zn1 O17 166.80(11) . . ?
N1 Zn1 O17 92.73(10) . . ?
N2 Zn1 O2 116.74(11) . 2_655 ?
N1 Zn1 O2 101.94(11) . 2_655 ?
O17 Zn1 O2 73.78(8) . 2_655 ?
N2 Zn1 O4 85.36(10) . 2_655 ?
N1 Zn1 O4 169.74(10) . 2_655 ?
O17 Zn1 O4 91.36(8) . 2_655 ?
O2 Zn1 O4 70.23(8) 2_655 2_655 ?
N2 Zn1 O20 95.75(11) . . ?
N1 Zn1 O20 120.01(10) . . ?
O17 Zn1 O20 71.14(8) . . ?
O2 Zn1 O20 125.42(8) 2_655 . ?
O4 Zn1 O20 70.23(8) 2_655 . ?
O6 P1 O6 109.20(17) 2_655 . ?
O6 P1 O11 110.78(11) 2_655 2_655 ?
O6 P1 O11 108.59(11) . 2_655 ?
O6 P1 O11 108.59(11) 2_655 . ?
O6 P1 O11 110.78(11) . . ?
O11 P1 O11 108.91(17) 2_655 . ?
Mo1 O1 Mo3 125.08(12) . 2_655 ?
Mo1 O2 Mo5 121.11(10) . 2_655 ?
Mo1 O2 Zn1 104.00(10) . 2_655 ?
Mo5 O2 Zn1 98.49(9) 2_655 2_655 ?
Mo2 O4 Mo1 148.40(12) . . ?
Mo2 O4 Zn1 105.30(10) . 2_655 ?
Mo1 O4 Zn1 103.20(9) . 2_655 ?
Mo1 O5 Mo3 154.14(13) . . ?
P1 O6 Mo5 126.23(12) . 2_655 ?
P1 O6 Mo1 125.52(12) . . ?
Mo5 O6 Mo1 90.29(7) 2_655 . ?
P1 O6 Mo3 127.07(11) . 2_655 ?
Mo5 O6 Mo3 87.80(7) 2_655 2_655 ?
Mo1 O6 Mo3 87.59(7) . 2_655 ?
Mo2 O8 Mo3 151.44(13) . . ?
Mo2 O10 Mo4 126.61(12) . . ?
P1 O11 Mo2 125.19(12) . . ?
P1 O11 Mo6 125.35(12) . 2_655 ?
Mo2 O11 Mo6 91.69(7) . 2_655 ?
P1 O11 Mo4 126.96(11) . . ?
Mo2 O11 Mo4 87.96(7) . . ?
Mo6 O11 Mo4 87.94(7) 2_655 . ?
Mo5 O12 Mo3 126.23(12) . . ?
Mo5 O13 Mo4 153.38(13) . . ?
Mo6 O15 Mo4 153.04(13) . . ?
Mo6 O17 Mo5 146.96(12) . . ?
Mo6 O17 Zn1 107.46(10) . . ?
Mo5 O17 Zn1 102.94(10) . . ?
Mo6 O19 Mo4 126.47(12) . 2_655 ?
Mo6 O20 Mo2 120.87(10) . 2_655 ?
Mo6 O20 Zn1 97.72(9) . . ?
Mo2 O20 Zn1 99.14(9) 2_655 . ?
C1 N1 C2 105.2(3) . . ?
C1 N1 Zn1 131.3(3) . . ?
C2 N1 Zn1 122.5(2) . . ?
C10 N2 C11 105.1(3) . . ?
C10 N2 Zn1 127.2(3) . . ?
C11 N2 Zn1 125.8(3) . . ?
C10 N3 C12 106.7(4) . . ?
C10 N3 C17 125.5(4) . . ?
C12 N3 C17 127.6(3) . . ?
C21 N4 C22 107.5(3) . . ?
C21 N4 C20 126.2(3) . . ?
C22 N4 C20 125.6(3) . . ?
C21 N5 C23 108.9(3) . . ?
C21 N5 H5 125.6 . . ?
C23 N5 H5 125.6 . . ?
C1 N6 C7 106.4(3) . . ?
C1 N6 C8 127.0(3) . . ?
C7 N6 C8 126.4(3) . . ?
N1 C1 N6 113.5(3) . . ?
N1 C1 H1 123.2 . . ?
N6 C1 H1 123.2 . . ?
C3 C2 C7 120.6(3) . . ?
C3 C2 N1 130.2(3) . . ?
C7 C2 N1 109.3(3) . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C5 C6 C7 116.2(4) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 H6 121.9 . . ?
C6 C7 C2 122.2(4) . . ?
C6 C7 N6 132.2(4) . . ?
C2 C7 N6 105.5(3) . . ?
N6 C8 C9 111.7(4) . . ?
N6 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N6 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C9 C9 C8 114.8(5) 2_656 . ?
C9 C9 H9A 108.6 2_656 . ?
C8 C9 H9A 108.6 . . ?
C9 C9 H9B 108.6 2_656 . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
N2 C10 N3 113.3(4) . . ?
N2 C10 H10 123.4 . . ?
N3 C10 H10 123.4 . . ?
C16 C11 N2 129.6(4) . . ?
C16 C11 C12 121.6(4) . . ?
N2 C11 C12 108.8(4) . . ?
N3 C12 C13 132.6(4) . . ?
N3 C12 C11 106.1(3) . . ?
C13 C12 C11 121.4(5) . . ?
C14 C13 C12 117.1(5) . . ?
C14 C13 H13 121.5 . . ?
C12 C13 H13 121.5 . . ?
C13 C14 C15 122.1(5) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C11 C16 C15 117.0(5) . . ?
C11 C16 H16 121.5 . . ?
C15 C16 H16 121.5 . . ?
N3 C17 C18 116.4(3) . . ?
N3 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
N3 C17 H17B 108.2 . . ?
C18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 116.0(4) . . ?
C17 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 C18 114.8(3) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
N4 C20 C19 111.2(3) . . ?
N4 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N5 C21 N4 110.6(3) . . ?
N5 C21 H21 124.7 . . ?
N4 C21 H21 124.7 . . ?
C27 C22 C23 121.5(4) . . ?
C27 C22 N4 131.6(4) . . ?
C23 C22 N4 106.8(3) . . ?
N5 C23 C22 106.1(3) . . ?
N5 C23 C24 131.6(4) . . ?
C22 C23 C24 122.3(3) . . ?
C25 C24 C23 115.3(4) . . ?
C25 C24 H24 122.3 . . ?
C23 C24 H24 122.3 . . ?
C24 C25 C26 123.1(4) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C22 116.5(4) . . ?
C26 C27 H27 121.7 . . ?
C22 C27 H27 121.7 . . ?
O1A C1A C1A 110(2) 7_666 7_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mo1 O1 Mo3 -174.45(14) . . . 2_655 ?
O5 Mo1 O1 Mo3 82.52(15) . . . 2_655 ?
O2 Mo1 O1 Mo3 -72.98(14) . . . 2_655 ?
O4 Mo1 O1 Mo3 -4.9(3) . . . 2_655 ?
O6 Mo1 O1 Mo3 -0.57(12) . . . 2_655 ?
O3 Mo1 O5 Mo3 127.5(3) . . . . ?
O1 Mo1 O5 Mo3 -128.6(3) . . . . ?
O2 Mo1 O5 Mo3 -27.2(5) . . . . ?
O4 Mo1 O5 Mo3 26.6(3) . . . . ?
O6 Mo1 O5 Mo3 -54.5(3) . . . . ?
O6 P1 O6 Mo5 -179.79(17) 2_655 . . 2_655 ?
O11 P1 O6 Mo5 59.32(16) 2_655 . . 2_655 ?
O11 P1 O6 Mo5 -60.24(16) . . . 2_655 ?
O6 P1 O6 Mo1 -57.73(10) 2_655 . . . ?
O11 P1 O6 Mo1 -178.62(12) 2_655 . . . ?
O11 P1 O6 Mo1 61.82(17) . . . . ?
O6 P1 O6 Mo3 60.61(11) 2_655 . . 2_655 ?
O11 P1 O6 Mo3 -60.28(17) 2_655 . . 2_655 ?
O11 P1 O6 Mo3 -179.84(12) . . . 2_655 ?
O9 Mo2 O8 Mo3 -132.8(3) . . . . ?
O10 Mo2 O8 Mo3 125.4(3) . . . . ?
O4 Mo2 O8 Mo3 -29.9(3) . . . . ?
O20 Mo2 O8 Mo3 33.4(5) 2_655 . . . ?
O11 Mo2 O8 Mo3 52.0(3) . . . . ?
O9 Mo2 O10 Mo4 171.84(14) . . . . ?
O8 Mo2 O10 Mo4 -84.06(15) . . . . ?
O4 Mo2 O10 Mo4 5.5(3) . . . . ?
O20 Mo2 O10 Mo4 74.33(14) 2_655 . . . ?
O11 Mo2 O10 Mo4 1.09(12) . . . . ?
O6 P1 O11 Mo2 58.70(16) 2_655 . . . ?
O6 P1 O11 Mo2 -61.22(16) . . . . ?
O11 P1 O11 Mo2 179.42(17) 2_655 . . . ?
O6 P1 O11 Mo6 -178.32(12) 2_655 . . 2_655 ?
O6 P1 O11 Mo6 61.77(17) . . . 2_655 ?
O11 P1 O11 Mo6 -57.59(10) 2_655 . . 2_655 ?
O6 P1 O11 Mo4 -59.73(17) 2_655 . . . ?
O6 P1 O11 Mo4 -179.64(12) . . . . ?
O11 P1 O11 Mo4 61.00(11) 2_655 . . . ?
O16 Mo5 O12 Mo3 173.65(15) . . . . ?
O13 Mo5 O12 Mo3 -82.17(15) . . . . ?
O17 Mo5 O12 Mo3 6.8(3) . . . . ?
O2 Mo5 O12 Mo3 74.14(14) 2_655 . . . ?
O6 Mo5 O12 Mo3 1.62(12) 2_655 . . . ?
O16 Mo5 O13 Mo4 -134.4(3) . . . . ?
O12 Mo5 O13 Mo4 122.5(3) . . . . ?
O17 Mo5 O13 Mo4 -32.6(3) . . . . ?
O2 Mo5 O13 Mo4 23.7(5) 2_655 . . . ?
O6 Mo5 O13 Mo4 49.3(3) 2_655 . . . ?
O18 Mo6 O15 Mo4 131.2(3) . . . . ?
O19 Mo6 O15 Mo4 -125.3(3) . . . . ?
O17 Mo6 O15 Mo4 29.1(3) . . . . ?
O20 Mo6 O15 Mo4 -29.3(5) . . . . ?
O11 Mo6 O15 Mo4 -52.1(3) 2_655 . . . ?
O18 Mo6 O19 Mo4 -172.68(15) . . . 2_655 ?
O15 Mo6 O19 Mo4 83.08(15) . . . 2_655 ?
O17 Mo6 O19 Mo4 -10.3(3) . . . 2_655 ?
O20 Mo6 O19 Mo4 -73.83(15) . . . 2_655 ?
O11 Mo6 O19 Mo4 -1.05(12) 2_655 . . 2_655 ?
C2 N1 C1 N6 -0.3(5) . . . . ?
Zn1 N1 C1 N6 168.4(3) . . . . ?
C7 N6 C1 N1 -0.1(5) . . . . ?
C8 N6 C1 N1 -176.7(4) . . . . ?
C1 N1 C2 C3 -179.5(5) . . . . ?
Zn1 N1 C2 C3 10.6(6) . . . . ?
C1 N1 C2 C7 0.6(5) . . . . ?
Zn1 N1 C2 C7 -169.3(3) . . . . ?
C7 C2 C3 C4 0.2(7) . . . . ?
N1 C2 C3 C4 -179.7(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 0.5(10) . . . . ?
C4 C5 C6 C7 0.6(9) . . . . ?
C5 C6 C7 C2 -1.2(8) . . . . ?
C5 C6 C7 N6 -179.3(5) . . . . ?
C3 C2 C7 C6 0.8(7) . . . . ?
N1 C2 C7 C6 -179.2(5) . . . . ?
C3 C2 C7 N6 179.4(4) . . . . ?
N1 C2 C7 N6 -0.7(5) . . . . ?
C1 N6 C7 C6 178.8(6) . . . . ?
C8 N6 C7 C6 -4.6(9) . . . . ?
C1 N6 C7 C2 0.5(5) . . . . ?
C8 N6 C7 C2 177.1(4) . . . . ?
C1 N6 C8 C9 110.6(5) . . . . ?
C7 N6 C8 C9 -65.3(6) . . . . ?
N6 C8 C9 C9 -57.5(4) . . . 2_656 ?
C11 N2 C10 N3 1.9(4) . . . . ?
Zn1 N2 C10 N3 -162.8(2) . . . . ?
C12 N3 C10 N2 -1.1(4) . . . . ?
C17 N3 C10 N2 -175.1(3) . . . . ?
C10 N2 C11 C16 177.9(4) . . . . ?
Zn1 N2 C11 C16 -17.1(6) . . . . ?
C10 N2 C11 C12 -1.9(4) . . . . ?
Zn1 N2 C11 C12 163.0(2) . . . . ?
C10 N3 C12 C13 -179.5(4) . . . . ?
C17 N3 C12 C13 -5.7(7) . . . . ?
C10 N3 C12 C11 -0.2(4) . . . . ?
C17 N3 C12 C11 173.6(3) . . . . ?
C16 C11 C12 N3 -178.5(3) . . . . ?
N2 C11 C12 N3 1.3(4) . . . . ?
C16 C11 C12 C13 0.9(6) . . . . ?
N2 C11 C12 C13 -179.3(4) . . . . ?
N3 C12 C13 C14 179.1(5) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C13 C14 C15 C16 1.5(9) . . . . ?
N2 C11 C16 C15 179.7(4) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
C14 C15 C16 C11 -0.7(7) . . . . ?
C10 N3 C17 C18 -89.3(5) . . . . ?
C12 N3 C17 C18 97.9(5) . . . . ?
N3 C17 C18 C19 64.0(5) . . . . ?
C17 C18 C19 C20 -92.4(5) . . . . ?
C21 N4 C20 C19 98.8(4) . . . . ?
C22 N4 C20 C19 -70.8(5) . . . . ?
C18 C19 C20 N4 -64.2(5) . . . . ?
C23 N5 C21 N4 0.0(4) . . . . ?
C22 N4 C21 N5 0.4(4) . . . . ?
C20 N4 C21 N5 -170.8(3) . . . . ?
C21 N4 C22 C27 178.3(4) . . . . ?
C20 N4 C22 C27 -10.5(6) . . . . ?
C21 N4 C22 C23 -0.6(4) . . . . ?
C20 N4 C22 C23 170.7(3) . . . . ?
C21 N5 C23 C22 -0.3(4) . . . . ?
C21 N5 C23 C24 -179.9(4) . . . . ?
C27 C22 C23 N5 -178.4(4) . . . . ?
N4 C22 C23 N5 0.5(4) . . . . ?
C27 C22 C23 C24 1.2(6) . . . . ?
N4 C22 C23 C24 -179.8(3) . . . . ?
N5 C23 C24 C25 179.4(4) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 C27 1.0(8) . . . . ?
C25 C26 C27 C22 0.0(7) . . . . ?
C23 C22 C27 C26 -1.1(6) . . . . ?
N4 C22 C27 C26 -179.7(4) . . . . ?

_refine_diff_density_max         0.647
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.116



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2119482'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2022-01-18 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            'C59 H99 Mo12 N8 O40 P Zn4'
_chemical_formula_weight         3004.19

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'
Mo Mo -1.6832 0.6857 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -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+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   32.635(2)
_cell_length_b                   32.635(2)
_cell_length_c                   34.282(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     36512(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9569
_cell_measurement_theta_min      2.246
_cell_measurement_theta_max      26.593

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_F_000             23488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.719
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_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            128461
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.248
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16094
_reflns_number_gt                14269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0277P)²+259.7553P] 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 6355 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.489(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16094
_refine_ls_number_parameters     1124
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0791
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.006
_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 0.63872(3) 0.28600(3) 0.51283(3) 0.0229(2) Uani 1 1 d . . . . .
Mo2 Mo 0.63654(3) 0.21382(3) 0.45022(3) 0.0239(2) Uani 1 1 d . . . . .
Mo3 Mo 0.55635(3) 0.21546(3) 0.38468(3) 0.0240(2) Uani 1 1 d . . . . .
Mo4 Mo 0.49897(3) 0.27200(4) 0.38286(3) 0.0252(2) Uani 1 1 d . . . . .
Mo5 Mo 0.42437(3) 0.28292(3) 0.45334(3) 0.0271(3) Uani 1 1 d . . . . .
Mo6 Mo 0.42596(3) 0.21734(3) 0.52142(3) 0.0274(3) Uani 1 1 d . . . . .
Mo7 Mo 0.50304(3) 0.14615(3) 0.51536(3) 0.0251(3) Uani 1 1 d . . . . .
Mo8 Mo 0.55830(3) 0.14392(3) 0.45972(3) 0.0230(2) Uani 1 1 d . . . . .
Mo9 Mo 0.50467(4) 0.22750(4) 0.58706(3) 0.0262(3) Uani 1 1 d . . . . .
Mo10 Mo 0.56174(3) 0.28383(3) 0.58143(3) 0.0229(2) Uani 1 1 d . . . . .
Mo11 Mo 0.50174(3) 0.35354(3) 0.45494(3) 0.0245(3) Uani 1 1 d . . . . .
Mo12 Mo 0.56033(3) 0.35627(3) 0.50760(3) 0.0221(2) Uani 1 1 d . . . . .
Zn1 Zn 0.59842(4) 0.30859(5) 0.42049(4) 0.0259(3) Uani 1 1 d . . . . .
Zn2 Zn 0.45817(4) 0.18362(5) 0.42850(4) 0.0260(3) Uani 1 1 d . . . . .
Zn3 Zn 0.46190(4) 0.31713(5) 0.54367(4) 0.0268(3) Uani 1 1 d . . . . .
Zn4 Zn 0.60237(4) 0.19023(4) 0.54384(4) 0.0252(3) Uani 1 1 d . . . . .
P1 P 0.53000(6) 0.24989(11) 0.48477(10) 0.0148(4) Uani 1 1 d . . . . .
O1 O 0.5643(3) 0.0938(3) 0.4563(3) 0.041(2) Uani 1 1 d . . . . .
O2 O 0.6174(3) 0.1621(3) 0.4601(2) 0.027(2) Uani 1 1 d . . . . .
O3 O 0.6873(3) 0.2073(3) 0.4428(3) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.4967(3) 0.0965(3) 0.5241(3) 0.042(3) Uani 1 1 d . . . . .
O5 O 0.5620(3) 0.1559(3) 0.5163(2) 0.028(2) Uani 1 1 d . . . . .
O6 O 0.6326(3) 0.2249(3) 0.5079(2) 0.028(2) Uani 1 1 d . . . . .
O7 O 0.6896(3) 0.2928(3) 0.5173(3) 0.039(2) Uani 1 1 d . . . . .
O8 O 0.6209(3) 0.2806(2) 0.5625(2) 0.026(2) Uani 1 1 d . . . . .
O9 O 0.6195(3) 0.3372(3) 0.5046(3) 0.027(2) Uani 1 1 d . . . . .
O10 O 0.5631(3) 0.2238(3) 0.5755(2) 0.024(2) Uani 1 1 d . . . . .
O11 O 0.5048(3) 0.1646(3) 0.5739(3) 0.035(2) Uani 1 1 d . . . . .
O12 O 0.4984(3) 0.1527(3) 0.4588(3) 0.029(2) Uani 1 1 d . . . . .
O13 O 0.5593(3) 0.1597(3) 0.4046(2) 0.027(2) Uani 1 1 d . . . . .
O14 O 0.5628(3) 0.2067(3) 0.3367(3) 0.038(2) Uani 1 1 d . . . . .
O15 O 0.6155(3) 0.2188(3) 0.4011(2) 0.026(2) Uani 1 1 d . . . . .
O16 O 0.4966(3) 0.2133(3) 0.3942(3) 0.023(2) Uani 1 1 d . . . . .
O17 O 0.4411(3) 0.2726(3) 0.4033(3) 0.035(2) Uani 1 1 d . . . . .
O18 O 0.4904(3) 0.2764(3) 0.3351(3) 0.042(3) Uani 1 1 d . . . . .
O19 O 0.5001(3) 0.3339(3) 0.3967(2) 0.028(2) Uani 1 1 d . . . . .
O20 O 0.4960(3) 0.4037(3) 0.4465(3) 0.041(2) Uani 1 1 d . . . . .
O21 O 0.3735(3) 0.2888(3) 0.4487(3) 0.048(3) Uani 1 1 d . . . . .
O22 O 0.4430(3) 0.3357(3) 0.4579(3) 0.033(2) Uani 1 1 d . . . . .
O23 O 0.4319(3) 0.2772(3) 0.5117(2) 0.024(2) Uani 1 1 d . . . . .
O24 O 0.4297(3) 0.2226(3) 0.4642(3) 0.027(2) Uani 1 1 d . . . . .
O25 O 0.5004(3) 0.3480(3) 0.5119(3) 0.023(2) Uani 1 1 d . . . . .
O26 O 0.5674(3) 0.4072(3) 0.5114(3) 0.036(2) Uani 1 1 d . . . . .
O27 O 0.4458(3) 0.2263(3) 0.5705(3) 0.029(2) Uani 1 1 d . . . . .
O28 O 0.5022(3) 0.2861(3) 0.5755(3) 0.026(2) Uani 1 1 d . . . . .
O29 O 0.5640(3) 0.3397(2) 0.5618(2) 0.0232(19) Uani 1 1 d . . . . .
O30 O 0.5710(3) 0.2919(3) 0.6286(3) 0.039(2) Uani 1 1 d . . . . .
O31 O 0.5000(3) 0.2232(3) 0.6351(3) 0.045(3) Uani 1 1 d . . . . .
O32 O 0.5039(3) 0.2230(2) 0.5130(2) 0.019(2) Uani 1 1 d . . . . .
O33 O 0.4441(3) 0.1648(3) 0.5158(2) 0.028(2) Uani 1 1 d . . . . .
O34 O 0.5557(3) 0.2210(2) 0.4587(2) 0.0196(19) Uani 1 1 d . . . . .
O35 O 0.6310(3) 0.2746(2) 0.4564(2) 0.0242(19) Uani 1 1 d . . . . .
O36 O 0.5578(3) 0.2782(2) 0.5091(2) 0.0185(19) Uani 1 1 d . . . . .
O37 O 0.3751(3) 0.2123(3) 0.5282(3) 0.045(3) Uani 1 1 d . . . . .
O38 O 0.5022(3) 0.2765(2) 0.4580(3) 0.021(2) Uani 1 1 d . . . . .
O39 O 0.5580(3) 0.2754(3) 0.3911(2) 0.026(2) Uani 1 1 d . . . . .
O40 O 0.5614(2) 0.3437(3) 0.4511(2) 0.0219(19) Uani 1 1 d . . . . .
N1 N 0.6376(4) 0.3319(4) 0.3843(3) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.6699(4) 0.3597(3) 0.3338(3) 0.037(3) Uani 1 1 d . . . . .
N3 N 0.4138(4) 0.1603(4) 0.3957(3) 0.040(3) Uani 1 1 d . . . . .
N4 N 0.3750(4) 0.1275(4) 0.3552(3) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.363453 0.107741 0.342841 0.059 Uiso 1 1 calc R U . . .
N5 N 0.4207(4) 0.3412(3) 0.5795(3) 0.042(3) Uani 1 1 d . . . . .
N6 N 0.3808(4) 0.3756(3) 0.6188(3) 0.048(3) Uani 1 1 d D . . . .
H6 H 0.368717 0.395861 0.630022 0.058 Uiso 1 1 calc R U . . .
C1 C 0.6777(4) 0.3193(5) 0.3858(4) 0.060(4) Uani 1 1 d . . . . .
H1 H 0.689208 0.302074 0.404401 0.072 Uiso 1 1 calc R U . . .
C2 C 0.6978(4) 0.3367(5) 0.3548(4) 0.064(5) Uani 1 1 d . . . . .
H2 H 0.725405 0.333581 0.348977 0.077 Uiso 1 1 calc R U . . .
C3 C 0.6352(4) 0.3569(4) 0.3531(4) 0.034(3) Uani 1 1 d . . . . .
C4 C 0.5972(4) 0.3783(4) 0.3408(4) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.5878(5) 0.3829(5) 0.3009(4) 0.069(5) Uani 1 1 d . . . . .
H5 H 0.604976 0.371300 0.282330 0.083 Uiso 1 1 calc R U . . .
C6 C 0.5527(5) 0.4046(6) 0.2887(5) 0.083(6) Uani 1 1 d . . . . .
H6A H 0.546678 0.406864 0.262235 0.100 Uiso 1 1 calc R U . . .
C7 C 0.5285(6) 0.4218(7) 0.3150(6) 0.098(6) Uani 1 1 d . U . . .
H7 H 0.505642 0.436650 0.307125 0.118 Uiso 1 1 calc R U . . .
C8 C 0.5379(5) 0.4173(5) 0.3564(5) 0.082(6) Uani 1 1 d . . . . .
H8 H 0.520393 0.428943 0.374747 0.099 Uiso 1 1 calc R U . . .
C9 C 0.5716(4) 0.3966(4) 0.3689(4) 0.064(4) Uani 1 1 d . . . . .
H9 H 0.577637 0.394658 0.395335 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3906(5) 0.1894(5) 0.3743(5) 0.053(4) Uani 1 1 d . . . . .
H10 H 0.391098 0.217717 0.377069 0.064 Uiso 1 1 calc R U . . .
C11 C 0.3675(5) 0.1674(5) 0.3493(5) 0.063(5) Uani 1 1 d . . . . .
H11 H 0.349427 0.178083 0.330919 0.075 Uiso 1 1 calc R U . . .
C12 C 0.4036(4) 0.1230(4) 0.3837(4) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.4168(4) 0.0837(4) 0.4005(4) 0.034(3) Uani 1 1 d . . . . .
C14 C 0.4098(6) 0.0477(5) 0.3798(5) 0.067(5) Uani 1 1 d . . . . .
H14 H 0.396159 0.048967 0.355947 0.080 Uiso 1 1 calc R U . . .
C15 C 0.4224(7) 0.0101(6) 0.3936(6) 0.093(7) Uani 1 1 d . U . . .
H15 H 0.416911 -0.013756 0.379772 0.111 Uiso 1 1 calc R U . . .
C16 C 0.4430(7) 0.0088(7) 0.4278(7) 0.095(7) Uani 1 1 d . U . . .
H16 H 0.454566 -0.015793 0.436115 0.114 Uiso 1 1 calc R U . . .
C17 C 0.4472(7) 0.0436(7) 0.4508(7) 0.096(7) Uani 1 1 d . U . . .
H17 H 0.458792 0.041922 0.475526 0.115 Uiso 1 1 calc R U . . .
C18 C 0.4334(6) 0.0824(5) 0.4357(5) 0.058(5) Uani 1 1 d . . . . .
H18 H 0.436145 0.106127 0.450520 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4010(5) 0.3150(5) 0.6039(5) 0.065(5) Uani 1 1 d . . . . .
H19 H 0.404850 0.286763 0.603887 0.079 Uiso 1 1 calc R U . . .
C20 C 0.3755(6) 0.3345(3) 0.6280(5) 0.077(6) Uani 1 1 d D . . . .
H20 H 0.358226 0.323244 0.646744 0.092 Uiso 1 1 calc R U . . .
C21 C 0.4073(4) 0.3785(4) 0.5898(4) 0.035(3) Uani 1 1 d . . . . .
C22 C 0.4207(5) 0.4174(5) 0.5734(4) 0.042(4) Uani 1 1 d . . . . .
C23 C 0.4174(5) 0.4526(5) 0.5949(6) 0.068(5) Uani 1 1 d . . . . .
H23 H 0.407292 0.452296 0.620208 0.081 Uiso 1 1 calc R U . . .
C24 C 0.4298(7) 0.4888(6) 0.5774(8) 0.100(7) Uani 1 1 d . U . . .
H24 H 0.427151 0.512918 0.591582 0.120 Uiso 1 1 calc R U . . .
C25 C 0.4457(7) 0.4911(7) 0.5406(7) 0.093(7) Uani 1 1 d . U . . .
H25 H 0.451576 0.516309 0.529306 0.112 Uiso 1 1 calc R U . . .
C26 C 0.4525(7) 0.4563(5) 0.5211(6) 0.084(7) Uani 1 1 d . . . . .
H26 H 0.466078 0.456806 0.497245 0.101 Uiso 1 1 calc R U . . .
C27 C 0.4393(6) 0.4200(6) 0.5364(6) 0.073(6) Uani 1 1 d . . . . .
H27 H 0.442727 0.396168 0.521838 0.088 Uiso 1 1 calc R U . . .
N1A N 0.5914(4) 0.1722(4) 0.2075(4) 0.090(5) Uani 1 1 d D . . . .
C1A C 0.5539(5) 0.1914(6) 0.2233(5) 0.109(8) Uani 1 1 d D . . . .
H1AA H 0.535166 0.196115 0.201818 0.131 Uiso 1 1 calc R U . . .
H1AB H 0.561274 0.217926 0.233905 0.131 Uiso 1 1 calc R U . . .
C2A C 0.5312(5) 0.1673(6) 0.2549(5) 0.094(6) Uani 1 1 d D . . . .
H2AA H 0.520914 0.141840 0.244071 0.113 Uiso 1 1 calc R U . . .
H2AB H 0.549845 0.160722 0.275984 0.113 Uiso 1 1 calc R U . . .
C3A C 0.4954(6) 0.1927(6) 0.2707(6) 0.107(8) Uani 1 1 d D . . . .
H3AA H 0.477828 0.200826 0.249217 0.128 Uiso 1 1 calc R U . . .
H3AB H 0.505931 0.217351 0.282859 0.128 Uiso 1 1 calc R U . . .
C4A C 0.4702(6) 0.1685(6) 0.3005(6) 0.112(7) Uani 1 1 d D . . . .
H4AA H 0.463502 0.142123 0.289930 0.168 Uiso 1 1 calc R U . . .
H4AB H 0.445462 0.183195 0.306285 0.168 Uiso 1 1 calc R U . . .
H4AC H 0.485908 0.165105 0.323953 0.168 Uiso 1 1 calc R U . . .
C5A C 0.6217(6) 0.1678(6) 0.2391(5) 0.107(7) Uani 1 1 d D U . . .
H5AA H 0.644953 0.152942 0.228687 0.129 Uiso 1 1 calc R U . . .
H5AB H 0.609515 0.150667 0.259135 0.129 Uiso 1 1 calc R U . . .
C6A C 0.6382(8) 0.2064(6) 0.2592(7) 0.131(10) Uani 1 1 d D . . . .
H6AA H 0.650207 0.224016 0.239477 0.157 Uiso 1 1 calc R U . . .
H6AB H 0.615367 0.221030 0.270721 0.157 Uiso 1 1 calc R U . . .
C7A C 0.6702(8) 0.1983(8) 0.2908(7) 0.173(14) Uani 1 1 d D . . . .
H7AA H 0.694436 0.185588 0.279816 0.208 Uiso 1 1 calc R U . . .
H7AB H 0.659194 0.180627 0.310973 0.208 Uiso 1 1 calc R U . . .
C8A C 0.6804(11) 0.2407(10) 0.3073(10) 0.26(2) Uani 1 1 d D . . . .
H8AA H 0.691954 0.257188 0.286948 0.383 Uiso 1 1 d R U . . .
H8AB H 0.699633 0.238369 0.328382 0.383 Uiso 1 1 d R U . . .
H8AC H 0.655663 0.253301 0.316678 0.383 Uiso 1 1 d R U . . .
C9A C 0.6059(6) 0.2004(6) 0.1767(6) 0.110(8) Uani 1 1 d D U . . .
H9AA H 0.609894 0.227291 0.188037 0.132 Uiso 1 1 calc R U . . .
H9AB H 0.584720 0.202771 0.156971 0.132 Uiso 1 1 calc R U . . .
C10A C 0.6458(5) 0.1872(6) 0.1568(5) 0.102(7) Uani 1 1 d D U . . .
H10A H 0.666834 0.184252 0.176562 0.123 Uiso 1 1 calc R U . . .
H10B H 0.641635 0.160554 0.144958 0.123 Uiso 1 1 calc R U . . .
C11A C 0.6615(7) 0.2167(7) 0.1254(6) 0.136(9) Uani 1 1 d D . . . .
H11A H 0.666126 0.243413 0.136944 0.163 Uiso 1 1 calc R U . . .
H11B H 0.640890 0.219631 0.105251 0.163 Uiso 1 1 calc R U . . .
C12A C 0.7014(7) 0.2014(10) 0.1070(11) 0.182(13) Uani 1 1 d D . . . .
H12A H 0.713144 0.222795 0.091289 0.273 Uiso 1 1 calc R U . . .
H12B H 0.695832 0.177988 0.090912 0.273 Uiso 1 1 calc R U . . .
H12C H 0.720392 0.193912 0.127171 0.273 Uiso 1 1 calc R U . . .
C13A C 0.5826(7) 0.1305(5) 0.1930(6) 0.111(7) Uani 1 1 d D U . . .
H13A H 0.573654 0.114196 0.215088 0.133 Uiso 1 1 calc R U . . .
H13B H 0.608198 0.118834 0.183927 0.133 Uiso 1 1 calc R U . . .
C14A C 0.5509(7) 0.1254(5) 0.1605(6) 0.116(6) Uani 1 1 d D U . . .
H14A H 0.527182 0.142518 0.165614 0.139 Uiso 1 1 calc R U . . .
H14B H 0.562591 0.133451 0.135636 0.139 Uiso 1 1 calc R U . . .
C15A C 0.5385(8) 0.0803(5) 0.1596(7) 0.140(7) Uani 1 1 d D U . . .
H15A H 0.562402 0.062898 0.156774 0.168 Uiso 1 1 calc R U . . .
H15B H 0.524264 0.072795 0.183386 0.168 Uiso 1 1 calc R U . . .
C16A C 0.5101(10) 0.0756(10) 0.1243(8) 0.212(12) Uani 1 1 d D U . . .
H16A H 0.524559 0.083447 0.101094 0.318 Uiso 1 1 calc R U . . .
H16B H 0.486603 0.092951 0.127621 0.318 Uiso 1 1 calc R U . . .
H16C H 0.501460 0.047627 0.122186 0.318 Uiso 1 1 calc R U . . .
N2A N 0.5966(4) 0.3018(4) 0.7363(3) 0.071(4) Uani 1 1 d D . . . .
C17A C 0.5959(6) 0.2573(3) 0.7433(4) 0.087(6) Uani 1 1 d D . . . .
H17A H 0.574803 0.251155 0.762421 0.104 Uiso 1 1 calc R U . . .
H17B H 0.622004 0.248939 0.754278 0.104 Uiso 1 1 calc DR U . . .
C18A C 0.5877(6) 0.2323(5) 0.7063(4) 0.084(5) Uani 1 1 d D . . . .
H18A H 0.605173 0.241840 0.685347 0.101 Uiso 1 1 calc R U . . .
H18B H 0.559366 0.235711 0.698314 0.101 Uiso 1 1 calc R U . . .
C19A C 0.5966(7) 0.1855(6) 0.7149(6) 0.110(7) Uani 1 1 d . . . . .
H19A H 0.626026 0.181289 0.714921 0.132 Uiso 1 1 calc R U . . .
H19B H 0.586585 0.179008 0.740834 0.132 Uiso 1 1 calc R U . . .
C20A C 0.5770(8) 0.1558(6) 0.6855(7) 0.133(9) Uani 1 1 d . . . . .
H20A H 0.577575 0.167748 0.659962 0.199 Uiso 1 1 calc R U . . .
H20B H 0.549151 0.150490 0.692963 0.199 Uiso 1 1 calc R U . . .
H20C H 0.592102 0.130523 0.685343 0.199 Uiso 1 1 calc R U . . .
C21A C 0.5584(4) 0.3161(5) 0.7179(5) 0.079(5) Uani 1 1 d D . . . .
H21A H 0.557851 0.304674 0.691795 0.094 Uiso 1 1 calc R U . . .
H21B H 0.560948 0.345576 0.714890 0.094 Uiso 1 1 calc R U . . .
C22A C 0.5161(5) 0.3083(7) 0.7356(6) 0.106(7) Uani 1 1 d D . . . .
H22A H 0.513345 0.322339 0.760443 0.128 Uiso 1 1 calc R U . . .
H22B H 0.511805 0.279187 0.739810 0.128 Uiso 1 1 calc R U . . .
C23A C 0.4851(7) 0.3250(11) 0.7061(9) 0.200(18) Uani 1 1 d D . . . .
H23A H 0.487543 0.354496 0.703599 0.240 Uiso 1 1 calc R U . . .
H23B H 0.489109 0.312571 0.680649 0.240 Uiso 1 1 calc R U . . .
C24A C 0.4435(9) 0.3131(12) 0.7232(11) 0.246(19) Uani 1 1 d D U . . .
H24A H 0.433919 0.288494 0.710857 0.369 Uiso 1 1 calc R U . . .
H24B H 0.424248 0.334816 0.718718 0.369 Uiso 1 1 calc R U . . .
H24C H 0.446289 0.308518 0.750720 0.369 Uiso 1 1 calc R U . . .
C25A C 0.6326(5) 0.3121(7) 0.7123(6) 0.113(8) Uani 1 1 d D U . . .
H25A H 0.638913 0.340828 0.716523 0.135 Uiso 1 1 calc R U . . .
H25B H 0.624821 0.309200 0.685086 0.135 Uiso 1 1 calc R U . . .
C26A C 0.6718(6) 0.2874(8) 0.7188(9) 0.194(15) Uani 1 1 d D . . . .
H26A H 0.665537 0.258390 0.718031 0.232 Uiso 1 1 calc DR U . . .
H26B H 0.682884 0.293700 0.744413 0.232 Uiso 1 1 calc DR U . . .
C27A C 0.7036(8) 0.2976(13) 0.6876(9) 0.225(17) Uani 1 1 d D U . . .
H27A H 0.697998 0.283822 0.663062 0.270 Uiso 1 1 calc R U . . .
H27B H 0.706114 0.326859 0.683208 0.270 Uiso 1 1 calc R U . . .
C28A C 0.7411(10) 0.2798(9) 0.7083(9) 0.207(16) Uani 1 1 d D U . . .
H28A H 0.765215 0.285070 0.692996 0.310 Uiso 1 1 calc R U . . .
H28B H 0.737710 0.250783 0.711441 0.310 Uiso 1 1 calc R U . . .
H28C H 0.744033 0.292420 0.733438 0.310 Uiso 1 1 calc R U . . .
C29A C 0.5995(7) 0.3199(5) 0.7781(6) 0.083(6) Uani 1 1 d D . . . .
H29A H 0.577097 0.309305 0.793731 0.100 Uiso 1 1 calc R U . . .
H29B H 0.624955 0.311071 0.790064 0.100 Uiso 1 1 calc R U . . .
C30A C 0.5978(8) 0.3668(5) 0.7783(5) 0.124(10) Uani 1 1 d D . . . .
H30A H 0.617533 0.377378 0.759706 0.149 Uiso 1 1 calc R U . . .
H30B H 0.570752 0.375624 0.770084 0.149 Uiso 1 1 calc R U . . .
C31A C 0.6070(7) 0.3845(7) 0.8187(4) 0.121(8) Uani 1 1 d D U . . .
H31A H 0.634957 0.378082 0.826133 0.146 Uiso 1 1 calc R U . . .
H31B H 0.603951 0.414052 0.818260 0.146 Uiso 1 1 calc R U . . .
C32A C 0.5770(7) 0.3657(7) 0.8480(6) 0.123(8) Uani 1 1 d D U . . .
H32A H 0.550753 0.362343 0.835835 0.184 Uiso 1 1 calc R U . . .
H32B H 0.574446 0.383555 0.870108 0.184 Uiso 1 1 calc R U . . .
H32C H 0.587138 0.339542 0.856336 0.184 Uiso 1 1 calc R 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 O7 1.682(9) . ?
Mo1 O9 1.808(8) . ?
Mo1 O8 1.808(8) . ?
Mo1 O35 1.987(8) . ?
Mo1 O6 2.010(9) . ?
Mo1 Mo2 3.1875(11) . ?
Mo2 O3 1.690(9) . ?
Mo2 O15 1.827(8) . ?
Mo2 O2 1.832(8) . ?
Mo2 O35 2.004(8) . ?
Mo2 O6 2.013(9) . ?
Mo3 O14 1.681(9) . ?
Mo3 O13 1.948(9) . ?
Mo3 O39 1.970(9) . ?
Mo3 O16 1.977(9) . ?
Mo3 O15 2.013(9) . ?
Mo3 Mo4 2.6297(16) . ?
Mo4 O18 1.667(10) . ?
Mo4 O39 1.949(9) . ?
Mo4 O16 1.957(9) . ?
Mo4 O17 2.014(10) . ?
Mo4 O19 2.076(9) . ?
Mo5 O21 1.678(10) . ?
Mo5 O17 1.831(10) . ?
Mo5 O22 1.832(9) . ?
Mo5 O24 2.012(9) . ?
Mo5 O23 2.023(9) . ?
Mo5 Mo6 3.1670(12) . ?
Mo6 O37 1.683(10) . ?
Mo6 O33 1.824(9) . ?
Mo6 O27 1.827(9) . ?
Mo6 O24 1.972(9) . ?
Mo6 O23 1.991(9) . ?
Mo7 O4 1.661(9) . ?
Mo7 O5 1.951(9) . ?
Mo7 O12 1.955(10) . ?
Mo7 O33 2.017(9) . ?
Mo7 O11 2.095(9) . ?
Mo7 O32 2.509(8) . ?
Mo7 Mo8 2.6261(15) . ?
Mo8 O1 1.651(9) . ?
Mo8 O13 1.958(8) . ?
Mo8 O12 1.975(9) . ?
Mo8 O5 1.983(8) . ?
Mo8 O2 2.017(9) . ?
Mo8 O34 2.517(8) . ?
Mo9 O31 1.661(11) . ?
Mo9 O10 1.950(9) . ?
Mo9 O28 1.955(9) . ?
Mo9 O27 2.004(10) . ?
Mo9 O11 2.102(9) . ?
Mo9 Mo10 2.6242(16) . ?
Mo10 O30 1.665(9) . ?
Mo10 O29 1.943(8) . ?
Mo10 O28 1.955(9) . ?
Mo10 O10 1.970(8) . ?
Mo10 O8 2.040(9) . ?
Mo10 O36 2.491(8) . ?
Mo11 O20 1.673(9) . ?
Mo11 O25 1.963(9) . ?
Mo11 O40 1.978(8) . ?
Mo11 O22 2.008(9) . ?
Mo11 O19 2.097(8) . ?
Mo11 O38 2.516(8) . ?
Mo11 Mo12 2.6312(14) . ?
Mo12 O26 1.683(9) . ?
Mo12 O29 1.940(8) . ?
Mo12 O25 1.980(9) . ?
Mo12 O40 1.980(8) . ?
Mo12 O9 2.031(9) . ?
Zn1 N1 1.937(11) . ?
Zn1 O35 1.968(8) . ?
Zn1 O40 1.968(8) . ?
Zn1 O39 1.982(9) . ?
Zn2 O12 1.956(10) . ?
Zn2 O16 1.973(9) . ?
Zn2 N3 1.986(11) . ?
Zn2 O24 1.995(8) . ?
Zn3 O25 1.943(9) . ?
Zn3 O23 1.965(8) . ?
Zn3 N5 1.981(10) . ?
Zn3 O28 1.987(10) . ?
Zn4 O6 1.944(9) . ?
Zn4 N2 1.962(10) 3_645 ?
Zn4 O5 1.969(9) . ?
Zn4 O10 2.005(9) . ?
P1 O36 1.540(9) . ?
P1 O34 1.547(8) . ?
P1 O38 1.555(9) . ?
P1 O32 1.561(9) . ?
N1 C3 1.347(17) . ?
N1 C1 1.373(18) . ?
N2 C3 1.315(17) . ?
N2 C2 1.382(18) . ?
N3 C12 1.327(17) . ?
N3 C10 1.417(19) . ?
N4 C11 1.339(18) . ?
N4 C12 1.358(18) . ?
N4 H4 0.8600 . ?
N5 C21 1.343(17) . ?
N5 C19 1.359(19) . ?
N6 C21 1.321(16) . ?
N6 C20 1.389(3) . ?
N6 H6 0.8600 . ?
C1 C2 1.369(16) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.484(16) . ?
C4 C5 1.409(18) . ?
C4 C9 1.409(18) . ?
C5 C6 1.41(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.32(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.46(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(19) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.35(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.47(2) . ?
C13 C18 1.33(2) . ?
C13 C14 1.39(2) . ?
C14 C15 1.38(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.35(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.39(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.44(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.34(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.45(2) . ?
C22 C23 1.37(2) . ?
C22 C27 1.41(2) . ?
C23 C24 1.38(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.34(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.36(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
N1A C1A 1.475(4) . ?
N1A C13A 1.476(4) . ?
N1A C5A 1.476(4) . ?
N1A C9A 1.477(4) . ?
C1A C2A 1.531(3) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C2A C3A 1.530(3) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.530(3) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A C6A 1.530(3) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C6A C7A 1.529(3) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C8A 1.530(3) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A C10A 1.531(3) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A C11A 1.530(3) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A C12A 1.530(3) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A C14A 1.530(3) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.529(3) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A C16A 1.528(3) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
N2A C17A 1.472(4) . ?
N2A C25A 1.473(4) . ?
N2A C21A 1.476(4) . ?
N2A C29A 1.55(2) . ?
C17A C18A 1.532(3) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A C19A 1.58(2) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19A C20A 1.54(3) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A C22A 1.530(3) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A C23A 1.531(3) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A C24A 1.529(3) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A C26A 1.530(3) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A C27A 1.530(3) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A C28A 1.530(3) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A C30A 1.530(3) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A C31A 1.530(3) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A C32A 1.529(3) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?

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
O7 Mo1 O9 103.6(5) . . ?
O7 Mo1 O8 104.1(4) . . ?
O9 Mo1 O8 97.2(4) . . ?
O7 Mo1 O35 103.8(4) . . ?
O9 Mo1 O35 88.7(4) . . ?
O8 Mo1 O35 149.2(4) . . ?
O7 Mo1 O6 103.6(4) . . ?
O9 Mo1 O6 150.4(4) . . ?
O8 Mo1 O6 87.2(4) . . ?
O35 Mo1 O6 73.7(3) . . ?
O7 Mo1 Mo2 100.4(3) . . ?
O9 Mo1 Mo2 124.8(3) . . ?
O8 Mo1 Mo2 123.7(3) . . ?
O35 Mo1 Mo2 37.2(2) . . ?
O6 Mo1 Mo2 37.6(2) . . ?
O3 Mo2 O15 103.9(4) . . ?
O3 Mo2 O2 104.2(4) . . ?
O15 Mo2 O2 97.1(4) . . ?
O3 Mo2 O35 103.3(4) . . ?
O15 Mo2 O35 88.5(4) . . ?
O2 Mo2 O35 149.6(4) . . ?
O3 Mo2 O6 103.5(4) . . ?
O15 Mo2 O6 149.9(4) . . ?
O2 Mo2 O6 87.9(4) . . ?
O35 Mo2 O6 73.3(3) . . ?
O3 Mo2 Mo1 100.0(3) . . ?
O15 Mo2 Mo1 124.3(3) . . ?
O2 Mo2 Mo1 124.4(3) . . ?
O35 Mo2 Mo1 36.8(2) . . ?
O6 Mo2 Mo1 37.6(3) . . ?
O14 Mo3 O13 100.2(4) . . ?
O14 Mo3 O39 106.0(4) . . ?
O13 Mo3 O39 152.7(3) . . ?
O14 Mo3 O16 106.2(4) . . ?
O13 Mo3 O16 87.6(4) . . ?
O39 Mo3 O16 92.5(4) . . ?
O14 Mo3 O15 99.3(4) . . ?
O13 Mo3 O15 84.6(4) . . ?
O39 Mo3 O15 83.6(3) . . ?
O16 Mo3 O15 154.2(3) . . ?
O14 Mo3 Mo4 100.7(3) . . ?
O13 Mo3 Mo4 134.4(3) . . ?
O39 Mo3 Mo4 47.5(3) . . ?
O16 Mo3 Mo4 47.7(3) . . ?
O15 Mo3 Mo4 130.6(2) . . ?
O18 Mo4 O39 107.6(5) . . ?
O18 Mo4 O16 105.9(4) . . ?
O39 Mo4 O16 93.7(4) . . ?
O18 Mo4 O17 100.6(5) . . ?
O39 Mo4 O17 151.0(4) . . ?
O16 Mo4 O17 84.5(4) . . ?
O18 Mo4 O19 98.2(4) . . ?
O39 Mo4 O19 83.9(4) . . ?
O16 Mo4 O19 155.3(4) . . ?
O17 Mo4 O19 85.8(4) . . ?
O18 Mo4 Mo3 101.8(4) . . ?
O39 Mo4 Mo3 48.2(3) . . ?
O16 Mo4 Mo3 48.4(3) . . ?
O17 Mo4 Mo3 131.8(3) . . ?
O19 Mo4 Mo3 131.7(3) . . ?
O21 Mo5 O17 103.1(5) . . ?
O21 Mo5 O22 103.2(5) . . ?
O17 Mo5 O22 98.9(4) . . ?
O21 Mo5 O24 102.3(5) . . ?
O17 Mo5 O24 88.2(4) . . ?
O22 Mo5 O24 151.1(4) . . ?
O21 Mo5 O23 103.0(5) . . ?
O17 Mo5 O23 150.7(4) . . ?
O22 Mo5 O23 87.8(4) . . ?
O24 Mo5 O23 73.5(3) . . ?
O21 Mo5 Mo6 99.4(4) . . ?
O17 Mo5 Mo6 124.2(3) . . ?
O22 Mo5 Mo6 124.5(3) . . ?
O24 Mo5 Mo6 36.9(2) . . ?
O23 Mo5 Mo6 37.6(2) . . ?
O37 Mo6 O33 104.0(4) . . ?
O37 Mo6 O27 103.8(5) . . ?
O33 Mo6 O27 97.6(4) . . ?
O37 Mo6 O24 101.8(5) . . ?
O33 Mo6 O24 87.5(4) . . ?
O27 Mo6 O24 151.7(4) . . ?
O37 Mo6 O23 102.5(4) . . ?
O33 Mo6 O23 150.7(4) . . ?
O27 Mo6 O23 87.9(4) . . ?
O24 Mo6 O23 75.1(3) . . ?
O37 Mo6 Mo5 98.7(4) . . ?
O33 Mo6 Mo5 124.3(3) . . ?
O27 Mo6 Mo5 125.2(3) . . ?
O24 Mo6 Mo5 37.8(2) . . ?
O23 Mo6 Mo5 38.3(2) . . ?
O4 Mo7 O5 106.2(5) . . ?
O4 Mo7 O12 106.1(4) . . ?
O5 Mo7 O12 94.2(4) . . ?
O4 Mo7 O33 100.0(5) . . ?
O5 Mo7 O33 153.0(4) . . ?
O12 Mo7 O33 84.4(4) . . ?
O4 Mo7 O11 96.4(4) . . ?
O5 Mo7 O11 84.9(4) . . ?
O12 Mo7 O11 156.8(3) . . ?
O33 Mo7 O11 86.1(4) . . ?
O4 Mo7 O32 169.2(4) . . ?
O5 Mo7 O32 80.0(3) . . ?
O12 Mo7 O32 81.9(3) . . ?
O33 Mo7 O32 73.1(3) . . ?
O11 Mo7 O32 75.1(3) . . ?
O4 Mo7 Mo8 101.0(4) . . ?
O5 Mo7 Mo8 48.6(2) . . ?
O12 Mo7 Mo8 48.4(3) . . ?
O33 Mo7 Mo8 132.0(2) . . ?
O11 Mo7 Mo8 133.2(3) . . ?
O32 Mo7 Mo8 89.8(2) . . ?
O1 Mo8 O13 100.9(4) . . ?
O1 Mo8 O12 105.1(4) . . ?
O13 Mo8 O12 87.9(4) . . ?
O1 Mo8 O5 104.9(4) . . ?
O13 Mo8 O5 153.0(3) . . ?
O12 Mo8 O5 92.7(4) . . ?
O1 Mo8 O2 100.3(4) . . ?
O13 Mo8 O2 85.0(3) . . ?
O12 Mo8 O2 154.5(3) . . ?
O5 Mo8 O2 83.0(4) . . ?
O1 Mo8 O34 173.1(4) . . ?
O13 Mo8 O34 74.0(3) . . ?
O12 Mo8 O34 79.7(3) . . ?
O5 Mo8 O34 79.5(3) . . ?
O2 Mo8 O34 74.8(3) . . ?
O1 Mo8 Mo7 99.2(4) . . ?
O13 Mo8 Mo7 134.8(3) . . ?
O12 Mo8 Mo7 47.8(3) . . ?
O5 Mo8 Mo7 47.6(3) . . ?
O2 Mo8 Mo7 130.1(2) . . ?
O34 Mo8 Mo7 87.67(19) . . ?
O31 Mo9 O10 106.6(5) . . ?
O31 Mo9 O28 106.2(4) . . ?
O10 Mo9 O28 93.4(4) . . ?
O31 Mo9 O27 101.0(5) . . ?
O10 Mo9 O27 151.4(4) . . ?
O28 Mo9 O27 85.5(4) . . ?
O31 Mo9 O11 97.6(4) . . ?
O10 Mo9 O11 83.9(4) . . ?
O28 Mo9 O11 155.8(4) . . ?
O27 Mo9 O11 85.5(4) . . ?
O31 Mo9 Mo10 101.4(4) . . ?
O10 Mo9 Mo10 48.3(2) . . ?
O28 Mo9 Mo10 47.8(3) . . ?
O27 Mo9 Mo10 132.3(3) . . ?
O11 Mo9 Mo10 131.8(3) . . ?
O30 Mo10 O29 100.4(4) . . ?
O30 Mo10 O28 105.9(4) . . ?
O29 Mo10 O28 88.1(4) . . ?
O30 Mo10 O10 104.7(4) . . ?
O29 Mo10 O10 153.6(3) . . ?
O28 Mo10 O10 92.8(4) . . ?
O30 Mo10 O8 98.3(4) . . ?
O29 Mo10 O8 84.4(3) . . ?
O28 Mo10 O8 155.5(4) . . ?
O10 Mo10 O8 84.0(3) . . ?
O30 Mo10 O36 171.0(4) . . ?
O29 Mo10 O36 74.1(3) . . ?
O28 Mo10 O36 81.3(3) . . ?
O10 Mo10 O36 79.9(3) . . ?
O8 Mo10 O36 74.3(3) . . ?
O30 Mo10 Mo9 99.7(4) . . ?
O29 Mo10 Mo9 135.2(3) . . ?
O28 Mo10 Mo9 47.8(3) . . ?
O10 Mo10 Mo9 47.7(3) . . ?
O8 Mo10 Mo9 131.2(2) . . ?
O36 Mo10 Mo9 89.1(2) . . ?
O20 Mo11 O25 105.1(4) . . ?
O20 Mo11 O40 104.9(4) . . ?
O25 Mo11 O40 94.2(4) . . ?
O20 Mo11 O22 100.7(4) . . ?
O25 Mo11 O22 84.3(4) . . ?
O40 Mo11 O22 153.8(4) . . ?
O20 Mo11 O19 97.5(4) . . ?
O25 Mo11 O19 156.7(3) . . ?
O40 Mo11 O19 85.0(3) . . ?
O22 Mo11 O19 86.3(4) . . ?
O20 Mo11 O38 170.2(4) . . ?
O25 Mo11 O38 82.3(3) . . ?
O40 Mo11 O38 80.5(3) . . ?
O22 Mo11 O38 73.3(3) . . ?
O19 Mo11 O38 74.6(3) . . ?
O20 Mo11 Mo12 99.7(3) . . ?
O25 Mo11 Mo12 48.4(3) . . ?
O40 Mo11 Mo12 48.4(2) . . ?
O22 Mo11 Mo12 132.0(3) . . ?
O19 Mo11 Mo12 133.0(3) . . ?
O38 Mo11 Mo12 90.0(2) . . ?
O26 Mo12 O29 101.2(4) . . ?
O26 Mo12 O25 105.3(4) . . ?
O29 Mo12 O25 87.2(4) . . ?
O26 Mo12 O40 106.1(4) . . ?
O29 Mo12 O40 151.4(3) . . ?
O25 Mo12 O40 93.6(3) . . ?
O26 Mo12 O9 100.2(4) . . ?
O29 Mo12 O9 84.5(3) . . ?
O25 Mo12 O9 154.3(4) . . ?
O40 Mo12 O9 82.5(3) . . ?
O26 Mo12 Mo11 100.7(3) . . ?
O29 Mo12 Mo11 133.9(3) . . ?
O25 Mo12 Mo11 47.9(3) . . ?
O40 Mo12 Mo11 48.3(2) . . ?
O9 Mo12 Mo11 130.2(2) . . ?
N1 Zn1 O35 105.3(4) . . ?
N1 Zn1 O40 121.2(5) . . ?
O35 Zn1 O40 109.0(4) . . ?
N1 Zn1 O39 109.2(4) . . ?
O35 Zn1 O39 111.7(4) . . ?
O40 Zn1 O39 100.4(3) . . ?
O12 Zn2 O16 98.2(4) . . ?
O12 Zn2 N3 126.5(5) . . ?
O16 Zn2 N3 108.3(4) . . ?
O12 Zn2 O24 108.4(4) . . ?
O16 Zn2 O24 110.5(4) . . ?
N3 Zn2 O24 104.6(5) . . ?
O25 Zn3 O23 110.7(4) . . ?
O25 Zn3 N5 125.5(4) . . ?
O23 Zn3 N5 105.7(5) . . ?
O25 Zn3 O28 98.2(4) . . ?
O23 Zn3 O28 107.4(4) . . ?
N5 Zn3 O28 108.1(5) . . ?
O6 Zn4 N2 108.7(4) . 3_645 ?
O6 Zn4 O5 111.5(4) . . ?
N2 Zn4 O5 124.3(4) 3_645 . ?
O6 Zn4 O10 110.5(4) . . ?
N2 Zn4 O10 102.1(4) 3_645 . ?
O5 Zn4 O10 98.2(4) . . ?
O36 P1 O34 111.1(3) . . ?
O36 P1 O38 109.1(5) . . ?
O34 P1 O38 108.5(5) . . ?
O36 P1 O32 108.9(5) . . ?
O34 P1 O32 108.2(5) . . ?
O38 P1 O32 111.2(3) . . ?
Mo2 O2 Mo8 126.6(4) . . ?
Mo7 O5 Zn4 139.5(5) . . ?
Mo7 O5 Mo8 83.7(3) . . ?
Zn4 O5 Mo8 128.5(5) . . ?
Zn4 O6 Mo1 125.0(5) . . ?
Zn4 O6 Mo2 123.4(4) . . ?
Mo1 O6 Mo2 104.8(4) . . ?
Mo1 O8 Mo10 126.7(4) . . ?
Mo1 O9 Mo12 127.2(5) . . ?
Mo9 O10 Mo10 84.0(4) . . ?
Mo9 O10 Zn4 140.3(4) . . ?
Mo10 O10 Zn4 127.8(4) . . ?
Mo7 O11 Mo9 119.1(4) . . ?
Mo7 O12 Zn2 129.4(5) . . ?
Mo7 O12 Mo8 83.9(4) . . ?
Zn2 O12 Mo8 138.4(5) . . ?
Mo3 O13 Mo8 125.7(4) . . ?
Mo2 O15 Mo3 127.8(4) . . ?
Mo4 O16 Zn2 128.6(5) . . ?
Mo4 O16 Mo3 83.9(4) . . ?
Zn2 O16 Mo3 138.0(5) . . ?
Mo5 O17 Mo4 127.4(5) . . ?
Mo4 O19 Mo11 121.0(4) . . ?
Mo5 O22 Mo11 125.8(5) . . ?
Zn3 O23 Mo6 127.3(5) . . ?
Zn3 O23 Mo5 123.5(4) . . ?
Mo6 O23 Mo5 104.2(4) . . ?
Mo6 O24 Zn2 125.7(4) . . ?
Mo6 O24 Mo5 105.3(4) . . ?
Zn2 O24 Mo5 123.3(5) . . ?
Zn3 O25 Mo11 128.3(5) . . ?
Zn3 O25 Mo12 138.8(5) . . ?
Mo11 O25 Mo12 83.7(3) . . ?
Mo6 O27 Mo9 127.1(4) . . ?
Mo10 O28 Mo9 84.3(4) . . ?
Mo10 O28 Zn3 137.2(5) . . ?
Mo9 O28 Zn3 129.6(5) . . ?
Mo12 O29 Mo10 126.2(4) . . ?
P1 O32 Mo7 126.0(5) . . ?
Mo6 O33 Mo7 126.5(5) . . ?
P1 O34 Mo8 128.3(5) . . ?
Zn1 O35 Mo1 124.9(4) . . ?
Zn1 O35 Mo2 122.7(4) . . ?
Mo1 O35 Mo2 106.0(4) . . ?
P1 O36 Mo10 127.8(5) . . ?
P1 O38 Mo11 125.9(5) . . ?
Mo4 O39 Mo3 84.3(3) . . ?
Mo4 O39 Zn1 139.7(5) . . ?
Mo3 O39 Zn1 128.1(5) . . ?
Zn1 O40 Mo11 137.2(4) . . ?
Zn1 O40 Mo12 130.8(4) . . ?
Mo11 O40 Mo12 83.3(3) . . ?
C3 N1 C1 105.4(10) . . ?
C3 N1 Zn1 135.0(9) . . ?
C1 N1 Zn1 119.3(9) . . ?
C3 N2 C2 105.4(10) . . ?
C3 N2 Zn4 133.5(9) . 4_564 ?
C2 N2 Zn4 119.0(9) . 4_564 ?
C12 N3 C10 108.7(11) . . ?
C12 N3 Zn2 135.2(11) . . ?
C10 N3 Zn2 115.2(9) . . ?
C11 N4 C12 109.9(13) . . ?
C11 N4 H4 125.0 . . ?
C12 N4 H4 125.0 . . ?
C21 N5 C19 104.6(11) . . ?
C21 N5 Zn3 138.1(10) . . ?
C19 N5 Zn3 117.1(10) . . ?
C21 N6 C20 108.8(12) . . ?
C21 N6 H6 125.6 . . ?
C20 N6 H6 125.6 . . ?
C2 C1 N1 107.7(13) . . ?
C2 C1 H1 126.2 . . ?
N1 C1 H1 126.2 . . ?
C1 C2 N2 108.4(13) . . ?
C1 C2 H2 125.8 . . ?
N2 C2 H2 125.8 . . ?
N2 C3 N1 113.1(9) . . ?
N2 C3 C4 122.8(11) . . ?
N1 C3 C4 124.0(11) . . ?
C5 C4 C9 119.2(13) . . ?
C5 C4 C3 120.6(12) . . ?
C9 C4 C3 120.1(12) . . ?
C4 C5 C6 121.4(16) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 119.6(17) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 119.7(17) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 121.7(17) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C4 118.5(15) . . ?
C8 C9 H9 120.8 . . ?
C4 C9 H9 120.8 . . ?
C11 C10 N3 105.7(14) . . ?
C11 C10 H10 127.1 . . ?
N3 C10 H10 127.1 . . ?
C10 C11 N4 108.5(14) . . ?
C10 C11 H11 125.8 . . ?
N4 C11 H11 125.8 . . ?
N3 C12 N4 107.1(13) . . ?
N3 C12 C13 127.3(12) . . ?
N4 C12 C13 125.3(12) . . ?
C18 C13 C14 120.3(15) . . ?
C18 C13 C12 120.3(14) . . ?
C14 C13 C12 119.3(13) . . ?
C15 C14 C13 121.7(17) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 118.5(19) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.1(19) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 118.9(17) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 N5 112.2(14) . . ?
C20 C19 H19 123.9 . . ?
N5 C19 H19 123.9 . . ?
C19 C20 N6 104.0(13) . . ?
C19 C20 H20 128.0 . . ?
N6 C20 H20 128.0 . . ?
N6 C21 N5 110.4(12) . . ?
N6 C21 C22 123.3(12) . . ?
N5 C21 C22 126.3(11) . . ?
C23 C22 C27 117.7(16) . . ?
C23 C22 C21 120.2(14) . . ?
C27 C22 C21 122.0(14) . . ?
C22 C23 C24 117.6(18) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C25 C24 C23 124(2) . . ?
C25 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C26 C25 C24 119(2) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 120(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C22 122.3(18) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
C1A N1A C13A 110.7(17) . . ?
C1A N1A C5A 109.0(15) . . ?
C13A N1A C5A 106.6(13) . . ?
C1A N1A C9A 105.4(11) . . ?
C13A N1A C9A 113.3(17) . . ?
C5A N1A C9A 111.8(16) . . ?
N1A C1A C2A 116.4(13) . . ?
N1A C1A H1AA 108.2 . . ?
C2A C1A H1AA 108.2 . . ?
N1A C1A H1AB 108.2 . . ?
C2A C1A H1AB 108.2 . . ?
H1AA C1A H1AB 107.3 . . ?
C3A C2A C1A 110.1(13) . . ?
C3A C2A H2AA 109.6 . . ?
C1A C2A H2AA 109.6 . . ?
C3A C2A H2AB 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.2 . . ?
C2A C3A C4A 111.6(14) . . ?
C2A C3A H3AA 109.3 . . ?
C4A C3A H3AA 109.3 . . ?
C2A C3A H3AB 109.3 . . ?
C4A C3A H3AB 109.3 . . ?
H3AA C3A H3AB 108.0 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N1A C5A C6A 119.0(14) . . ?
N1A C5A H5AA 107.6 . . ?
C6A C5A H5AA 107.6 . . ?
N1A C5A H5AB 107.6 . . ?
C6A C5A H5AB 107.6 . . ?
H5AA C5A H5AB 107.0 . . ?
C7A C6A C5A 114.7(17) . . ?
C7A C6A H6AA 108.6 . . ?
C5A C6A H6AA 108.6 . . ?
C7A C6A H6AB 108.6 . . ?
C5A C6A H6AB 108.6 . . ?
H6AA C6A H6AB 107.6 . . ?
C6A C7A C8A 104.9(19) . . ?
C6A C7A H7AA 110.8 . . ?
C8A C7A H7AA 110.8 . . ?
C6A C7A H7AB 110.8 . . ?
C8A C7A H7AB 110.8 . . ?
H7AA C7A H7AB 108.9 . . ?
C7A C8A H8AA 108.8 . . ?
C7A C8A H8AB 110.4 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.2 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1A C9A C10A 114.7(13) . . ?
N1A C9A H9AA 108.6 . . ?
C10A C9A H9AA 108.6 . . ?
N1A C9A H9AB 108.6 . . ?
C10A C9A H9AB 108.6 . . ?
H9AA C9A H9AB 107.6 . . ?
C11A C10A C9A 115.0(14) . . ?
C11A C10A H10A 108.5 . . ?
C9A C10A H10A 108.5 . . ?
C11A C10A H10B 108.5 . . ?
C9A C10A H10B 108.5 . . ?
H10A C10A H10B 107.5 . . ?
C10A C11A C12A 111.8(18) . . ?
C10A C11A H11A 109.3 . . ?
C12A C11A H11A 109.3 . . ?
C10A C11A H11B 109.3 . . ?
C12A C11A H11B 109.3 . . ?
H11A C11A H11B 107.9 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1A C13A C14A 118.4(14) . . ?
N1A C13A H13A 107.7 . . ?
C14A C13A H13A 107.7 . . ?
N1A C13A H13B 107.7 . . ?
C14A C13A H13B 107.7 . . ?
H13A C13A H13B 107.1 . . ?
C15A C14A C13A 107.4(14) . . ?
C15A C14A H14A 110.2 . . ?
C13A C14A H14A 110.2 . . ?
C15A C14A H14B 110.2 . . ?
C13A C14A H14B 110.2 . . ?
H14A C14A H14B 108.5 . . ?
C16A C15A C14A 105.8(19) . . ?
C16A C15A H15A 110.6 . . ?
C14A C15A H15A 110.6 . . ?
C16A C15A H15B 110.6 . . ?
C14A C15A H15B 110.6 . . ?
H15A C15A H15B 108.7 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C17A N2A C25A 109.4(15) . . ?
C17A N2A C21A 111.7(13) . . ?
C25A N2A C21A 111.2(13) . . ?
C17A N2A C29A 103.1(10) . . ?
C25A N2A C29A 112.4(14) . . ?
C21A N2A C29A 108.9(13) . . ?
N2A C17A C18A 113.1(12) . . ?
N2A C17A H17A 109.0 . . ?
C18A C17A H17A 109.0 . . ?
N2A C17A H17B 109.0 . . ?
C18A C17A H17B 109.0 . . ?
H17A C17A H17B 107.8 . . ?
C17A C18A C19A 109.1(13) . . ?
C17A C18A H18A 109.9 . . ?
C19A C18A H18A 109.9 . . ?
C17A C18A H18B 109.9 . . ?
C19A C18A H18B 109.9 . . ?
H18A C18A H18B 108.3 . . ?
C20A C19A C18A 114.2(17) . . ?
C20A C19A H19A 108.7 . . ?
C18A C19A H19A 108.7 . . ?
C20A C19A H19B 108.7 . . ?
C18A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N2A C21A C22A 122.7(15) . . ?
N2A C21A H21A 106.7 . . ?
C22A C21A H21A 106.7 . . ?
N2A C21A H21B 106.7 . . ?
C22A C21A H21B 106.7 . . ?
H21A C21A H21B 106.6 . . ?
C21A C22A C23A 105.8(15) . . ?
C21A C22A H22A 110.6 . . ?
C23A C22A H22A 110.6 . . ?
C21A C22A H22B 110.6 . . ?
C23A C22A H22B 110.6 . . ?
H22A C22A H22B 108.7 . . ?
C24A C23A C22A 104(2) . . ?
C24A C23A H23A 111.0 . . ?
C22A C23A H23A 111.0 . . ?
C24A C23A H23B 111.0 . . ?
C22A C23A H23B 111.0 . . ?
H23A C23A H23B 109.0 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N2A C25A C26A 117.5(16) . . ?
N2A C25A H25A 107.9 . . ?
C26A C25A H25A 107.9 . . ?
N2A C25A H25B 107.9 . . ?
C26A C25A H25B 107.9 . . ?
H25A C25A H25B 107.2 . . ?
C25A C26A C27A 110.5(18) . . ?
C25A C26A H26A 109.6 . . ?
C27A C26A H26A 109.6 . . ?
C25A C26A H26B 109.5 . . ?
C27A C26A H26B 109.5 . . ?
H26A C26A H26B 108.1 . . ?
C28A C27A C26A 98(2) . . ?
C28A C27A H27A 112.2 . . ?
C26A C27A H27A 112.2 . . ?
C28A C27A H27B 112.2 . . ?
C26A C27A H27B 112.2 . . ?
H27A C27A H27B 109.8 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C30A C29A N2A 112.5(13) . . ?
C30A C29A H29A 109.1 . . ?
N2A C29A H29A 109.1 . . ?
C30A C29A H29B 109.1 . . ?
N2A C29A H29B 109.1 . . ?
H29A C29A H29B 107.8 . . ?
C31A C30A C29A 111.9(16) . . ?
C31A C30A H30A 109.2 . . ?
C29A C30A H30A 109.2 . . ?
C31A C30A H30B 109.2 . . ?
C29A C30A H30B 109.2 . . ?
H30A C30A H30B 107.9 . . ?
C32A C31A C30A 108.5(17) . . ?
C32A C31A H31A 110.0 . . ?
C30A C31A H31A 110.0 . . ?
C32A C31A H31B 110.0 . . ?
C30A C31A H31B 110.0 . . ?
H31A C31A H31B 108.4 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mo2 O2 Mo8 -165.2(5) . . . . ?
O15 Mo2 O2 Mo8 -58.8(6) . . . . ?
O35 Mo2 O2 Mo8 40.6(10) . . . . ?
O6 Mo2 O2 Mo8 91.4(5) . . . . ?
Mo1 Mo2 O2 Mo8 81.9(5) . . . . ?
O7 Mo1 O8 Mo10 165.6(6) . . . . ?
O9 Mo1 O8 Mo10 59.6(6) . . . . ?
O35 Mo1 O8 Mo10 -40.0(10) . . . . ?
O6 Mo1 O8 Mo10 -91.0(5) . . . . ?
Mo2 Mo1 O8 Mo10 -81.3(5) . . . . ?
O7 Mo1 O9 Mo12 -166.1(5) . . . . ?
O8 Mo1 O9 Mo12 -59.6(6) . . . . ?
O35 Mo1 O9 Mo12 90.0(6) . . . . ?
O6 Mo1 O9 Mo12 37.5(11) . . . . ?
Mo2 Mo1 O9 Mo12 80.7(6) . . . . ?
O3 Mo2 O15 Mo3 165.7(6) . . . . ?
O2 Mo2 O15 Mo3 59.1(6) . . . . ?
O35 Mo2 O15 Mo3 -91.0(5) . . . . ?
O6 Mo2 O15 Mo3 -39.1(10) . . . . ?
Mo1 Mo2 O15 Mo3 -81.6(6) . . . . ?
O21 Mo5 O17 Mo4 168.2(7) . . . . ?
O22 Mo5 O17 Mo4 62.3(7) . . . . ?
O24 Mo5 O17 Mo4 -89.5(7) . . . . ?
O23 Mo5 O17 Mo4 -39.1(12) . . . . ?
Mo6 Mo5 O17 Mo4 -80.7(7) . . . . ?
O21 Mo5 O22 Mo11 -168.3(6) . . . . ?
O17 Mo5 O22 Mo11 -62.5(6) . . . . ?
O24 Mo5 O22 Mo11 40.0(12) . . . . ?
O23 Mo5 O22 Mo11 88.8(6) . . . . ?
Mo6 Mo5 O22 Mo11 80.3(6) . . . . ?
O37 Mo6 O27 Mo9 170.8(6) . . . . ?
O33 Mo6 O27 Mo9 64.3(6) . . . . ?
O24 Mo6 O27 Mo9 -34.7(11) . . . . ?
O23 Mo6 O27 Mo9 -86.9(6) . . . . ?
Mo5 Mo6 O27 Mo9 -77.9(6) . . . . ?
O36 P1 O32 Mo7 -121.5(6) . . . . ?
O34 P1 O32 Mo7 -0.7(8) . . . . ?
O38 P1 O32 Mo7 118.3(5) . . . . ?
O37 Mo6 O33 Mo7 -169.4(6) . . . . ?
O27 Mo6 O33 Mo7 -63.1(6) . . . . ?
O24 Mo6 O33 Mo7 89.0(6) . . . . ?
O23 Mo6 O33 Mo7 36.2(11) . . . . ?
Mo5 Mo6 O33 Mo7 79.5(6) . . . . ?
O36 P1 O34 Mo8 118.6(5) . . . . ?
O38 P1 O34 Mo8 -121.6(6) . . . . ?
O32 P1 O34 Mo8 -0.8(8) . . . . ?
O34 P1 O36 Mo10 -120.3(5) . . . . ?
O38 P1 O36 Mo10 120.3(6) . . . . ?
O32 P1 O36 Mo10 -1.3(7) . . . . ?
O36 P1 O38 Mo11 -0.5(8) . . . . ?
O34 P1 O38 Mo11 -121.6(6) . . . . ?
O32 P1 O38 Mo11 119.6(5) . . . . ?
C3 N1 C1 C2 -1.1(19) . . . . ?
Zn1 N1 C1 C2 173.4(12) . . . . ?
N1 C1 C2 N2 -1(2) . . . . ?
C3 N2 C2 C1 2.4(19) . . . . ?
Zn4 N2 C2 C1 167.8(12) 4_564 . . . ?
C2 N2 C3 N1 -3.2(18) . . . . ?
Zn4 N2 C3 N1 -165.6(8) 4_564 . . . ?
C2 N2 C3 C4 178.4(13) . . . . ?
Zn4 N2 C3 C4 16(2) 4_564 . . . ?
C1 N1 C3 N2 2.7(18) . . . . ?
Zn1 N1 C3 N2 -170.5(9) . . . . ?
C1 N1 C3 C4 -178.9(13) . . . . ?
Zn1 N1 C3 C4 8(2) . . . . ?
N2 C3 C4 C5 36.2(19) . . . . ?
N1 C3 C4 C5 -142.0(14) . . . . ?
N2 C3 C4 C9 -139.5(14) . . . . ?
N1 C3 C4 C9 42.3(19) . . . . ?
C9 C4 C5 C6 -2(2) . . . . ?
C3 C4 C5 C6 -177.3(14) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C6 C7 C8 C9 2(3) . . . . ?
C7 C8 C9 C4 -2(3) . . . . ?
C5 C4 C9 C8 2(2) . . . . ?
C3 C4 C9 C8 177.5(14) . . . . ?
C12 N3 C10 C11 -1.3(19) . . . . ?
Zn2 N3 C10 C11 169.5(12) . . . . ?
N3 C10 C11 N4 1(2) . . . . ?
C12 N4 C11 C10 -1(2) . . . . ?
C10 N3 C12 N4 0.7(17) . . . . ?
Zn2 N3 C12 N4 -167.5(11) . . . . ?
C10 N3 C12 C13 -173.2(14) . . . . ?
Zn2 N3 C12 C13 19(2) . . . . ?
C11 N4 C12 N3 0.3(18) . . . . ?
C11 N4 C12 C13 174.3(15) . . . . ?
N3 C12 C13 C18 16(2) . . . . ?
N4 C12 C13 C18 -157.0(16) . . . . ?
N3 C12 C13 C14 -167.4(16) . . . . ?
N4 C12 C13 C14 20(2) . . . . ?
C18 C13 C14 C15 -5(3) . . . . ?
C12 C13 C14 C15 178.4(19) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C14 C15 C16 C17 7(4) . . . . ?
C15 C16 C17 C18 -7(4) . . . . ?
C14 C13 C18 C17 5(3) . . . . ?
C12 C13 C18 C17 -178.1(17) . . . . ?
C16 C17 C18 C13 1(3) . . . . ?
C21 N5 C19 C20 1(2) . . . . ?
Zn3 N5 C19 C20 176.9(14) . . . . ?
N5 C19 C20 N6 -2(2) . . . . ?
C21 N6 C20 C19 2(2) . . . . ?
C20 N6 C21 N5 -1.0(19) . . . . ?
C20 N6 C21 C22 -178.3(15) . . . . ?
C19 N5 C21 N6 -0.2(17) . . . . ?
Zn3 N5 C21 N6 -174.2(12) . . . . ?
C19 N5 C21 C22 177.0(15) . . . . ?
Zn3 N5 C21 C22 3(3) . . . . ?
N6 C21 C22 C23 22(2) . . . . ?
N5 C21 C22 C23 -155.0(16) . . . . ?
N6 C21 C22 C27 -161.7(16) . . . . ?
N5 C21 C22 C27 21(2) . . . . ?
C27 C22 C23 C24 5(3) . . . . ?
C21 C22 C23 C24 -178.5(18) . . . . ?
C22 C23 C24 C25 -1(4) . . . . ?
C23 C24 C25 C26 -5(4) . . . . ?
C24 C25 C26 C27 7(4) . . . . ?
C25 C26 C27 C22 -4(3) . . . . ?
C23 C22 C27 C26 -2(3) . . . . ?
C21 C22 C27 C26 -179.1(18) . . . . ?
C13A N1A C1A C2A 54(2) . . . . ?
C5A N1A C1A C2A -63(2) . . . . ?
C9A N1A C1A C2A 177.3(19) . . . . ?
N1A C1A C2A C3A 175.1(18) . . . . ?
C1A C2A C3A C4A 176.3(18) . . . . ?
C1A N1A C5A C6A -63(3) . . . . ?
C13A N1A C5A C6A 178(2) . . . . ?
C9A N1A C5A C6A 53(3) . . . . ?
N1A C5A C6A C7A -179(2) . . . . ?
C5A C6A C7A C8A -178(3) . . . . ?
C1A N1A C9A C10A 178.1(19) . . . . ?
C13A N1A C9A C10A -61(2) . . . . ?
C5A N1A C9A C10A 60(2) . . . . ?
N1A C9A C10A C11A -178.8(19) . . . . ?
C9A C10A C11A C12A 180(2) . . . . ?
C1A N1A C13A C14A 60(3) . . . . ?
C5A N1A C13A C14A 178(2) . . . . ?
C9A N1A C13A C14A -58(3) . . . . ?
N1A C13A C14A C15A -164(2) . . . . ?
C13A C14A C15A C16A -175(2) . . . . ?
C25A N2A C17A C18A -67(2) . . . . ?
C21A N2A C17A C18A 56.0(19) . . . . ?
C29A N2A C17A C18A 172.8(16) . . . . ?
N2A C17A C18A C19A 168.2(15) . . . . ?
C17A C18A C19A C20A 161.4(19) . . . . ?
C17A N2A C21A C22A 55(2) . . . . ?
C25A N2A C21A C22A 177.8(18) . . . . ?
C29A N2A C21A C22A -58(2) . . . . ?
N2A C21A C22A C23A -176(2) . . . . ?
C21A C22A C23A C24A 175(3) . . . . ?
C17A N2A C25A C26A -35(3) . . . . ?
C21A N2A C25A C26A -159(2) . . . . ?
C29A N2A C25A C26A 79(2) . . . . ?
N2A C25A C26A C27A 171(2) . . . . ?
C25A C26A C27A C28A 164(3) . . . . ?
C17A N2A C29A C30A -176.1(17) . . . . ?
C25A N2A C29A C30A 66(2) . . . . ?
C21A N2A C29A C30A -57(2) . . . . ?
N2A C29A C30A C31A -171.5(17) . . . . ?
C29A C30A C31A C32A -56(3) . . . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.100



