# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_[Mo13O33(OC2H4OH)py9]3glicol2H2O
_database_code_depnum_ccdc_archive 'CCDC 973197'
_audit_update_record             
;
2013-11-22 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H72 Mo13 N9 O43'
_chemical_formula_weight         2770.42

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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

_cell_length_a                   13.017(5)
_cell_length_b                   19.827(7)
_cell_length_c                   18.264(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.592(6)
_cell_angle_gamma                90.00
_cell_volume                     4517(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13033
_cell_measurement_theta_min      1.9982
_cell_measurement_theta_max      27.4932

_exptl_crystal_description       needle
_exptl_crystal_colour            'red dark'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2686
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8153
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34098
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.47
_reflns_number_total             10252
_reflns_number_gt                9150
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10252
_refine_ls_number_parameters     568
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_restrained_S_all      1.297
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.35258(4) 1.2500 0.28301(3) 0.01986(14) Uani 1 2 d S . .
Mo2 Mo -0.18108(3) 1.187010(19) 0.33798(2) 0.01874(11) Uani 1 1 d . . .
Mo3 Mo -0.35456(3) 1.09276(2) 0.16925(2) 0.02290(11) Uani 1 1 d . . .
Mo4 Mo -0.17643(3) 1.025874(19) 0.21744(2) 0.02240(11) Uani 1 1 d . . .
Mo5 Mo -0.36954(5) 1.2500 0.11459(3) 0.02159(14) Uani 1 2 d S . .
Mo6 Mo -0.14017(3) 1.159743(19) 0.08203(2) 0.02042(11) Uani 1 1 d . . .
Mo7 Mo 0.04887(3) 1.117718(19) 0.28448(2) 0.02081(11) Uani 1 1 d . . .
Mo8 Mo 0.07768(5) 1.2500 0.14780(3) 0.02087(14) Uani 1 2 d S . .
O1 O -0.2187(3) 1.2500 0.2452(3) 0.0198(10) Uani 1 2 d S . .
O2 O -0.3219(3) 1.17712(16) 0.35438(19) 0.0227(7) Uani 1 1 d . . .
O3 O -0.1259(3) 1.2500 0.4197(3) 0.0207(10) Uani 1 2 d S . .
O4 O -0.4096(3) 1.18643(16) 0.18749(19) 0.0229(7) Uani 1 1 d . . .
O5 O -0.2819(3) 1.03147(16) 0.1183(2) 0.0280(8) Uani 1 1 d . . .
O6 O -0.4388(3) 1.04555(18) 0.2019(2) 0.0315(8) Uani 1 1 d . . .
O7 O -0.2156(3) 0.96101(17) 0.2625(2) 0.0303(8) Uani 1 1 d . . .
O8 O -0.2284(3) 1.10740(16) 0.25936(19) 0.0220(7) Uani 1 1 d . . .
O9 O -0.0296(3) 1.04035(16) 0.28904(19) 0.0246(8) Uani 1 1 d . . .
O10 O 0.1550(3) 1.10756(17) 0.3630(2) 0.0292(8) Uani 1 1 d . . .
O11 O -0.0062(3) 1.18191(15) 0.07461(19) 0.0227(7) Uani 1 1 d . . .
O12 O -0.1943(4) 1.2500 0.0156(3) 0.0248(11) Uani 1 2 d S . .
O13 O -0.2779(3) 1.17350(15) 0.10661(18) 0.0212(7) Uani 1 1 d . . .
O14 O -0.0931(3) 1.2500 0.1561(3) 0.0189(10) Uani 1 2 d S . .
O15 O 0.0991(3) 1.18023(16) 0.22804(19) 0.0231(7) Uani 1 1 d . . .
O16 O -0.0914(3) 1.10349(16) 0.16446(19) 0.0230(7) Uani 1 1 d . . .
O17 O -0.0383(3) 1.17274(15) 0.31778(18) 0.0210(7) Uani 1 1 d . . .
O18 O 0.1948(4) 1.2500 0.1256(3) 0.0297(12) Uani 1 2 d S . .
O19 O -0.4691(4) 1.2500 0.0335(3) 0.0311(12) Uani 1 2 d S . .
O20 O -0.1849(3) 1.10912(17) 0.0046(2) 0.0279(8) Uani 1 1 d . . .
N1 N -0.5112(5) 1.2500 0.3012(3) 0.0265(13) Uani 1 2 d S . .
N2 N -0.1330(3) 1.1118(2) 0.4297(2) 0.0237(9) Uani 1 1 d . . .
N3 N -0.4769(3) 1.0982(2) 0.0559(2) 0.0291(10) Uani 1 1 d . . .
N4 N -0.0988(4) 0.9515(2) 0.1592(2) 0.0310(10) Uani 1 1 d . . .
N5 N 0.1426(4) 1.0434(2) 0.2256(3) 0.0312(10) Uani 1 1 d . . .
C1 C -0.5578(4) 1.1922(3) 0.3099(4) 0.0386(15) Uani 1 1 d . . .
H1A H -0.5248 1.1518 0.3038 0.046 Uiso 1 1 calc R . .
C2 C -0.6547(4) 1.1904(3) 0.3281(4) 0.0433(16) Uani 1 1 d . . .
H2A H -0.6863 1.1494 0.3337 0.052 Uiso 1 1 calc R . .
C3 C -0.7029(6) 1.2500 0.3375(5) 0.039(2) Uani 1 2 d S . .
H3A H -0.7672 1.2500 0.3502 0.047 Uiso 1 2 calc SR . .
C4 C -0.1969(4) 1.0600(3) 0.4332(3) 0.0316(12) Uani 1 1 d . . .
H4A H -0.2582 1.0531 0.3927 0.038 Uiso 1 1 calc R . .
C5 C -0.1759(5) 1.0164(3) 0.4942(4) 0.0448(16) Uani 1 1 d . . .
H5A H -0.2224 0.9809 0.4948 0.054 Uiso 1 1 calc R . .
C6 C -0.0843(6) 1.0260(3) 0.5551(3) 0.0451(16) Uani 1 1 d . . .
H6A H -0.0693 0.9977 0.5974 0.054 Uiso 1 1 calc R . .
C7 C -0.0161(5) 1.0783(3) 0.5515(3) 0.0434(16) Uani 1 1 d . . .
H7A H 0.0466 1.0853 0.5908 0.052 Uiso 1 1 calc R . .
C8 C -0.0429(4) 1.1208(3) 0.4877(3) 0.0319(13) Uani 1 1 d . . .
H8A H 0.0027 1.1563 0.4851 0.038 Uiso 1 1 calc R . .
C9 C -0.5756(4) 1.1197(3) 0.0507(4) 0.0404(15) Uani 1 1 d . . .
H9A H -0.5933 1.1303 0.0952 0.048 Uiso 1 1 calc R . .
C10 C -0.6530(5) 1.1268(3) -0.0190(4) 0.0496(18) Uani 1 1 d . . .
H10A H -0.7210 1.1422 -0.0205 0.060 Uiso 1 1 calc R . .
C11 C -0.6303(5) 1.1115(3) -0.0839(4) 0.0471(18) Uani 1 1 d . . .
H11A H -0.6818 1.1158 -0.1309 0.057 Uiso 1 1 calc R . .
C12 C -0.5276(6) 1.0890(3) -0.0793(4) 0.0460(16) Uani 1 1 d . . .
H12A H -0.5096 1.0782 -0.1237 0.055 Uiso 1 1 calc R . .
C13 C -0.4525(5) 1.0828(3) -0.0094(3) 0.0366(14) Uani 1 1 d . . .
H13A H -0.3839 1.0677 -0.0069 0.044 Uiso 1 1 calc R . .
C14 C -0.0910(5) 0.9611(3) 0.0889(3) 0.0332(12) Uani 1 1 d . . .
H14A H -0.1168 1.0009 0.0635 0.040 Uiso 1 1 calc R . .
C15 C -0.0455(5) 0.9133(3) 0.0528(3) 0.0366(13) Uani 1 1 d . . .
H15A H -0.0428 0.9209 0.0032 0.044 Uiso 1 1 calc R . .
C16 C -0.0056(6) 0.8564(3) 0.0886(4) 0.0547(19) Uani 1 1 d . . .
H16A H 0.0242 0.8236 0.0645 0.066 Uiso 1 1 calc R . .
C17 C -0.0101(11) 0.8482(5) 0.1614(5) 0.132(6) Uani 1 1 d . . .
H17A H 0.0217 0.8107 0.1894 0.158 Uiso 1 1 calc R . .
C18 C -0.0617(10) 0.8952(4) 0.1937(4) 0.107(4) Uani 1 1 d . . .
H18A H -0.0704 0.8866 0.2416 0.129 Uiso 1 1 calc R . .
C19 C 0.1712(6) 1.0576(3) 0.1643(4) 0.0454(16) Uani 1 1 d . . .
H19A H 0.1513 1.0989 0.1404 0.054 Uiso 1 1 calc R . .
C20 C 0.2304(6) 1.0130(3) 0.1335(4) 0.0509(17) Uani 1 1 d . . .
H20A H 0.2474 1.0249 0.0891 0.061 Uiso 1 1 calc R . .
C21 C 0.2636(5) 0.9531(3) 0.1667(4) 0.0423(15) Uani 1 1 d . . .
H21A H 0.3069 0.9242 0.1484 0.051 Uiso 1 1 calc R . .
C22 C 0.2299(10) 0.9376(5) 0.2282(6) 0.115(5) Uani 1 1 d . . .
H22A H 0.2443 0.8954 0.2510 0.138 Uiso 1 1 calc R . .
C23 C 0.1739(10) 0.9851(4) 0.2568(6) 0.112(5) Uani 1 1 d . . .
H23A H 0.1574 0.9746 0.3017 0.134 Uiso 1 1 calc R . .
C24 C -0.2743(13) 1.2500 -0.0515(7) 0.099(6) Uani 1 2 d S . .
C25 C -0.269(2) 1.2500 -0.1202(9) 0.175(11) Uani 1 2 d S . .
O21 O -0.3513(13) 1.2800(7) -0.1855(7) 0.118(6) Uani 0.50 1 d P . .
O22 O -0.4545(15) 0.9519(9) 0.3557(7) 0.275(10) Uani 1 1 d . . .
C26 C -0.467(2) 0.8933(14) 0.4651(13) 0.109(9) Uani 0.50 1 d P . .
C27 C -0.406(2) 0.8959(13) 0.4209(11) 0.245(13) Uani 1 1 d . . .
O23 O -0.564(3) 0.941(3) 0.439(3) 0.44(4) Uani 0.50 1 d P . .
O24 O -0.340(8) 1.2500 0.589(6) 0.64(8) Uiso 0.50 2 d SPD . .
C28 C -0.269(2) 1.2500 0.5381(15) 0.078(7) Uiso 0.50 2 d SPD . .
C29 C -0.159(3) 1.2500 0.599(2) 0.25(4) Uani 0.50 2 d SPD . .
O25 O -0.159(3) 1.2500 0.681(2) 0.22(2) Uani 0.50 2 d SPD . .
O26 O -0.150(4) 0.7500 0.293(2) 0.210(15) Uani 0.50 2 d SP . .
O26B O -0.292(5) 0.7500 0.2445(17) 0.27(3) Uani 0.50 2 d SP . .
O27 O -0.2190(16) 0.8180(10) 0.4845(18) 0.209(12) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.910(3) 4_585 ?
Mo1 O2 1.910(3) . ?
Mo1 O1 2.049(5) . ?
Mo1 O4 2.108(3) . ?
Mo1 O4 2.108(3) 4_585 ?
Mo1 N1 2.183(6) . ?
Mo1 Mo2 2.5042(9) 4_585 ?
Mo1 Mo2 2.5042(9) . ?
Mo1 Mo5 3.0205(15) . ?
Mo2 O3 1.921(3) . ?
Mo2 O2 1.949(3) . ?
Mo2 O17 2.016(3) . ?
Mo2 O1 2.049(4) . ?
Mo2 O8 2.104(3) . ?
Mo2 N2 2.196(4) . ?
Mo2 Mo2 2.4978(12) 4_585 ?
Mo3 O6 1.676(4) . ?
Mo3 O5 1.934(4) . ?
Mo3 O8 1.986(3) . ?
Mo3 O4 2.052(3) . ?
Mo3 N3 2.225(4) . ?
Mo3 O13 2.349(3) . ?
Mo3 Mo4 2.5969(10) . ?
Mo4 O7 1.682(4) . ?
Mo4 O5 1.938(3) . ?
Mo4 O8 1.988(3) . ?
Mo4 O9 2.005(3) . ?
Mo4 N4 2.222(4) . ?
Mo4 O16 2.267(3) . ?
Mo5 O19 1.667(5) . ?
Mo5 O13 1.960(3) 4_585 ?
Mo5 O13 1.960(3) . ?
Mo5 O4 2.007(3) 4_585 ?
Mo5 O4 2.007(3) . ?
Mo6 O20 1.696(3) . ?
Mo6 O16 1.835(3) . ?
Mo6 O11 1.841(4) . ?
Mo6 O13 1.988(4) . ?
Mo6 O12 2.164(3) . ?
Mo6 O14 2.222(3) . ?
Mo7 O10 1.695(3) . ?
Mo7 O17 1.800(3) . ?
Mo7 O15 1.847(3) . ?
Mo7 O9 1.858(3) . ?
Mo7 N5 2.360(5) . ?
Mo7 O16 2.436(3) . ?
Mo8 O18 1.685(5) . ?
Mo8 O15 1.976(3) 4_585 ?
Mo8 O15 1.976(3) . ?
Mo8 O11 1.992(3) . ?
Mo8 O11 1.992(3) 4_585 ?
Mo8 O14 2.271(5) . ?
O1 Mo2 2.049(4) 4_585 ?
O3 Mo2 1.921(3) 4_585 ?
O12 C24 1.362(11) . ?
O12 Mo6 2.164(3) 4_585 ?
O14 Mo6 2.222(3) 4_585 ?
N1 C1 1.327(6) 4_585 ?
N1 C1 1.327(6) . ?
N2 C4 1.336(7) . ?
N2 C8 1.348(6) . ?
N3 C9 1.331(7) . ?
N3 C13 1.354(8) . ?
N4 C18 1.305(8) . ?
N4 C14 1.330(7) . ?
N5 C23 1.302(8) . ?
N5 C19 1.308(8) . ?
C1 C2 1.394(8) . ?
C2 C3 1.371(8) . ?
C3 C2 1.371(8) 4_585 ?
C4 C5 1.374(8) . ?
C5 C6 1.392(9) . ?
C6 C7 1.379(9) . ?
C7 C8 1.399(8) . ?
C9 C10 1.386(8) . ?
C10 C11 1.337(10) . ?
C11 C12 1.388(10) . ?
C12 C13 1.374(8) . ?
C14 C15 1.379(8) . ?
C15 C16 1.332(8) . ?
C16 C17 1.357(10) . ?
C17 C18 1.377(11) . ?
C19 C20 1.392(9) . ?
C20 C21 1.348(9) . ?
C21 C22 1.354(10) . ?
C22 C23 1.381(11) . ?
C24 C25 1.28(2) . ?
C25 O21 1.482(19) 4_585 ?
C25 O21 1.482(19) . ?
O21 O21 1.19(3) 4_585 ?
O22 C27 1.62(3) . ?
C26 C27 1.29(3) . ?
C26 O23 1.54(6) . ?
O24 C28 1.49(2) . ?
C28 C29 1.540(19) . ?
C29 O25 1.51(2) . ?
O26 O26B 1.81(6) . ?

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
O2 Mo1 O2 98.3(2) 4_585 . ?
O2 Mo1 O1 101.39(13) 4_585 . ?
O2 Mo1 O1 101.39(13) . . ?
O2 Mo1 O4 166.56(13) 4_585 . ?
O2 Mo1 O4 93.90(13) . . ?
O1 Mo1 O4 81.57(14) . . ?
O2 Mo1 O4 93.90(13) 4_585 4_585 ?
O2 Mo1 O4 166.56(13) . 4_585 ?
O1 Mo1 O4 81.57(14) . 4_585 ?
O4 Mo1 O4 73.45(18) . 4_585 ?
O2 Mo1 N1 85.36(15) 4_585 . ?
O2 Mo1 N1 85.36(15) . . ?
O1 Mo1 N1 169.5(2) . . ?
O4 Mo1 N1 90.06(16) . . ?
O4 Mo1 N1 90.06(16) 4_585 . ?
O2 Mo1 Mo2 50.23(10) 4_585 4_585 ?
O2 Mo1 Mo2 96.59(10) . 4_585 ?
O1 Mo1 Mo2 52.32(10) . 4_585 ?
O4 Mo1 Mo2 133.86(10) . 4_585 ?
O4 Mo1 Mo2 95.53(9) 4_585 4_585 ?
N1 Mo1 Mo2 135.46(11) . 4_585 ?
O2 Mo1 Mo2 96.59(10) 4_585 . ?
O2 Mo1 Mo2 50.23(10) . . ?
O1 Mo1 Mo2 52.32(10) . . ?
O4 Mo1 Mo2 95.53(9) . . ?
O4 Mo1 Mo2 133.86(10) 4_585 . ?
N1 Mo1 Mo2 135.46(11) . . ?
Mo2 Mo1 Mo2 59.83(3) 4_585 . ?
O2 Mo1 Mo5 129.43(10) 4_585 . ?
O2 Mo1 Mo5 129.43(10) . . ?
O1 Mo1 Mo5 58.59(12) . . ?
O4 Mo1 Mo5 41.50(9) . . ?
O4 Mo1 Mo5 41.50(9) 4_585 . ?
N1 Mo1 Mo5 110.94(16) . . ?
Mo2 Mo1 Mo5 101.88(3) 4_585 . ?
Mo2 Mo1 Mo5 101.88(3) . . ?
O3 Mo2 O2 96.03(17) . . ?
O3 Mo2 O17 94.24(16) . . ?
O2 Mo2 O17 166.05(13) . . ?
O3 Mo2 O1 101.21(12) . . ?
O2 Mo2 O1 100.08(16) . . ?
O17 Mo2 O1 87.11(16) . . ?
O3 Mo2 O8 171.66(12) . . ?
O2 Mo2 O8 85.67(13) . . ?
O17 Mo2 O8 82.84(13) . . ?
O1 Mo2 O8 86.48(12) . . ?
O3 Mo2 N2 83.51(14) . . ?
O2 Mo2 N2 83.71(15) . . ?
O17 Mo2 N2 88.12(15) . . ?
O1 Mo2 N2 173.52(16) . . ?
O8 Mo2 N2 88.58(14) . . ?
O3 Mo2 Mo2 49.46(9) . 4_585 ?
O2 Mo2 Mo2 95.78(9) . 4_585 ?
O17 Mo2 Mo2 98.07(9) . 4_585 ?
O1 Mo2 Mo2 52.43(8) . 4_585 ?
O8 Mo2 Mo2 138.60(9) . 4_585 ?
N2 Mo2 Mo2 132.78(11) . 4_585 ?
O3 Mo2 Mo1 94.58(11) . . ?
O2 Mo2 Mo1 48.88(10) . . ?
O17 Mo2 Mo1 139.44(9) . . ?
O1 Mo2 Mo1 52.34(13) . . ?
O8 Mo2 Mo1 92.68(9) . . ?
N2 Mo2 Mo1 132.22(12) . . ?
Mo2 Mo2 Mo1 60.085(16) 4_585 . ?
O6 Mo3 O5 106.26(17) . . ?
O6 Mo3 O8 104.87(16) . . ?
O5 Mo3 O8 95.06(14) . . ?
O6 Mo3 O4 98.84(16) . . ?
O5 Mo3 O4 152.66(15) . . ?
O8 Mo3 O4 88.71(13) . . ?
O6 Mo3 N3 89.52(17) . . ?
O5 Mo3 N3 84.33(16) . . ?
O8 Mo3 N3 165.10(15) . . ?
O4 Mo3 N3 85.23(14) . . ?
O6 Mo3 O13 165.04(15) . . ?
O5 Mo3 O13 81.94(13) . . ?
O8 Mo3 O13 86.47(13) . . ?
O4 Mo3 O13 71.25(13) . . ?
N3 Mo3 O13 78.70(14) . . ?
O6 Mo3 Mo4 101.87(13) . . ?
O5 Mo3 Mo4 47.94(10) . . ?
O8 Mo3 Mo4 49.23(10) . . ?
O4 Mo3 Mo4 136.60(9) . . ?
N3 Mo3 Mo4 132.26(12) . . ?
O13 Mo3 Mo4 92.92(8) . . ?
O7 Mo4 O5 105.56(16) . . ?
O7 Mo4 O8 104.44(16) . . ?
O5 Mo4 O8 94.89(14) . . ?
O7 Mo4 O9 98.97(16) . . ?
O5 Mo4 O9 152.91(15) . . ?
O8 Mo4 O9 89.90(13) . . ?
O7 Mo4 N4 88.26(18) . . ?
O5 Mo4 N4 83.59(15) . . ?
O8 Mo4 N4 167.11(16) . . ?
O9 Mo4 N4 85.87(15) . . ?
O7 Mo4 O16 168.66(15) . . ?
O5 Mo4 O16 82.20(14) . . ?
O8 Mo4 O16 82.75(13) . . ?
O9 Mo4 O16 71.96(13) . . ?
N4 Mo4 O16 84.36(15) . . ?
O7 Mo4 Mo3 100.98(13) . . ?
O5 Mo4 Mo3 47.82(11) . . ?
O8 Mo4 Mo3 49.17(9) . . ?
O9 Mo4 Mo3 137.79(10) . . ?
N4 Mo4 Mo3 131.34(11) . . ?
O16 Mo4 Mo3 90.36(9) . . ?
O19 Mo5 O13 105.60(15) . 4_585 ?
O19 Mo5 O13 105.60(15) . . ?
O13 Mo5 O13 101.4(2) 4_585 . ?
O19 Mo5 O4 107.84(17) . 4_585 ?
O13 Mo5 O4 80.92(14) 4_585 4_585 ?
O13 Mo5 O4 144.47(13) . 4_585 ?
O19 Mo5 O4 107.84(18) . . ?
O13 Mo5 O4 144.47(13) 4_585 . ?
O13 Mo5 O4 80.92(14) . . ?
O4 Mo5 O4 77.79(19) 4_585 . ?
O19 Mo5 Mo1 135.8(2) . . ?
O13 Mo5 Mo1 101.92(10) 4_585 . ?
O13 Mo5 Mo1 101.92(10) . . ?
O4 Mo5 Mo1 44.09(9) 4_585 . ?
O4 Mo5 Mo1 44.09(9) . . ?
O20 Mo6 O16 106.29(16) . . ?
O20 Mo6 O11 100.76(16) . . ?
O16 Mo6 O11 95.30(15) . . ?
O20 Mo6 O13 98.77(15) . . ?
O16 Mo6 O13 91.21(14) . . ?
O11 Mo6 O13 156.73(13) . . ?
O20 Mo6 O12 92.45(16) . . ?
O16 Mo6 O12 160.64(15) . . ?
O11 Mo6 O12 85.71(16) . . ?
O13 Mo6 O12 80.93(16) . . ?
O20 Mo6 O14 162.55(15) . . ?
O16 Mo6 O14 91.09(14) . . ?
O11 Mo6 O14 75.52(16) . . ?
O13 Mo6 O14 82.05(15) . . ?
O12 Mo6 O14 70.39(14) . . ?
O10 Mo7 O17 103.08(17) . . ?
O10 Mo7 O15 102.62(16) . . ?
O17 Mo7 O15 98.03(15) . . ?
O10 Mo7 O9 100.93(15) . . ?
O17 Mo7 O9 94.47(15) . . ?
O15 Mo7 O9 149.99(15) . . ?
O10 Mo7 N5 84.74(17) . . ?
O17 Mo7 N5 172.02(15) . . ?
O15 Mo7 N5 81.57(15) . . ?
O9 Mo7 N5 82.35(15) . . ?
O10 Mo7 O16 165.43(14) . . ?
O17 Mo7 O16 89.52(13) . . ?
O15 Mo7 O16 82.50(13) . . ?
O9 Mo7 O16 70.39(13) . . ?
N5 Mo7 O16 82.52(14) . . ?
O18 Mo8 O15 103.43(15) . 4_585 ?
O18 Mo8 O15 103.43(15) . . ?
O15 Mo8 O15 88.85(19) 4_585 . ?
O18 Mo8 O11 101.46(16) . . ?
O15 Mo8 O11 155.01(15) 4_585 . ?
O15 Mo8 O11 87.57(13) . . ?
O18 Mo8 O11 101.46(16) . 4_585 ?
O15 Mo8 O11 87.57(13) 4_585 4_585 ?
O15 Mo8 O11 155.01(15) . 4_585 ?
O11 Mo8 O11 85.34(18) . 4_585 ?
O18 Mo8 O14 170.4(2) . . ?
O15 Mo8 O14 83.34(13) 4_585 . ?
O15 Mo8 O14 83.34(13) . . ?
O11 Mo8 O14 71.68(13) . . ?
O11 Mo8 O14 71.68(13) 4_585 . ?
Mo2 O1 Mo2 75.13(16) 4_585 . ?
Mo2 O1 Mo1 75.35(16) 4_585 . ?
Mo2 O1 Mo1 75.35(16) . . ?
Mo1 O2 Mo2 80.90(13) . . ?
Mo2 O3 Mo2 81.08(17) . 4_585 ?
Mo5 O4 Mo3 106.97(16) . . ?
Mo5 O4 Mo1 94.40(13) . . ?
Mo3 O4 Mo1 128.24(15) . . ?
Mo3 O5 Mo4 84.24(14) . . ?
Mo3 O8 Mo4 81.59(12) . . ?
Mo3 O8 Mo2 133.37(16) . . ?
Mo4 O8 Mo2 143.82(17) . . ?
Mo7 O9 Mo4 121.53(17) . . ?
Mo6 O11 Mo8 117.49(18) . . ?
C24 O12 Mo6 123.17(16) . 4_585 ?
C24 O12 Mo6 123.17(17) . . ?
Mo6 O12 Mo6 111.6(2) 4_585 . ?
Mo5 O13 Mo6 136.89(17) . . ?
Mo5 O13 Mo3 98.01(15) . . ?
Mo6 O13 Mo3 123.52(14) . . ?
Mo6 O14 Mo6 107.30(18) . 4_585 ?
Mo6 O14 Mo8 93.69(14) . . ?
Mo6 O14 Mo8 93.69(14) 4_585 . ?
Mo7 O15 Mo8 152.36(19) . . ?
Mo6 O16 Mo4 131.75(17) . . ?
Mo6 O16 Mo7 131.51(16) . . ?
Mo4 O16 Mo7 91.51(12) . . ?
Mo7 O17 Mo2 148.19(18) . . ?
C1 N1 C1 119.4(7) 4_585 . ?
C1 N1 Mo1 120.2(3) 4_585 . ?
C1 N1 Mo1 120.2(3) . . ?
C4 N2 C8 118.5(4) . . ?
C4 N2 Mo2 120.9(3) . . ?
C8 N2 Mo2 120.3(3) . . ?
C9 N3 C13 118.3(5) . . ?
C9 N3 Mo3 120.1(4) . . ?
C13 N3 Mo3 121.5(4) . . ?
C18 N4 C14 117.9(5) . . ?
C18 N4 Mo4 119.5(5) . . ?
C14 N4 Mo4 122.6(4) . . ?
C23 N5 C19 115.8(6) . . ?
C23 N5 Mo7 119.6(5) . . ?
C19 N5 Mo7 124.5(4) . . ?
N1 C1 C2 121.7(6) . . ?
C3 C2 C1 119.1(6) . . ?
C2 C3 C2 119.0(8) 4_585 . ?
N2 C4 C5 122.7(5) . . ?
C4 C5 C6 119.2(6) . . ?
C7 C6 C5 118.8(5) . . ?
C6 C7 C8 118.7(5) . . ?
N2 C8 C7 122.0(5) . . ?
N3 C9 C10 122.1(6) . . ?
C11 C10 C9 120.3(6) . . ?
C10 C11 C12 118.2(6) . . ?
C13 C12 C11 120.2(7) . . ?
N3 C13 C12 120.9(6) . . ?
N4 C14 C15 121.7(5) . . ?
C16 C15 C14 120.5(6) . . ?
C15 C16 C17 117.5(6) . . ?
C16 C17 C18 120.1(7) . . ?
N4 C18 C17 122.1(7) . . ?
N5 C19 C20 122.4(6) . . ?
C21 C20 C19 121.4(6) . . ?
C20 C21 C22 115.8(6) . . ?
C21 C22 C23 119.3(7) . . ?
N5 C23 C22 125.0(7) . . ?
C25 C24 O12 130(2) . . ?
C24 C25 O21 124(2) . 4_585 ?
C24 C25 O21 124(2) . . ?
O21 C25 O21 47.3(13) 4_585 . ?
O21 O21 C25 66.4(6) 4_585 . ?
C27 C26 O23 112(3) . . ?
C26 C27 O22 108(3) . . ?
O24 C28 C29 100(5) . . ?
O25 C29 C28 117(3) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.164
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 973198'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H69 Mo10 N9 O42 W3'
_chemical_formula_weight         2991.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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

_cell_length_a                   13.0302(3)
_cell_length_b                   19.6921(5)
_cell_length_c                   18.2762(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.104(3)
_cell_angle_gamma                90.00
_cell_volume                     4505.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7723
_cell_measurement_theta_min      2.0860
_cell_measurement_theta_max      38.1270

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    18.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.17674
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19072
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.18
_diffrn_reflns_theta_max         76.29
_reflns_number_total             9180
_reflns_number_gt                7409
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlis171
_computing_cell_refinement       CrysAlis171
_computing_data_reduction        CrysAlis171
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+39.2304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9180
_refine_ls_number_parameters     525
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.960
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.64326(7) 0.2500 0.78327(5) 0.01880(17) Uani 1 2 d S . .
Mo2 Mo 0.81384(5) 0.31329(3) 0.83745(3) 0.01763(13) Uani 1 1 d . . .
Mo3 Mo 0.64478(5) 0.40826(3) 0.66955(3) 0.02140(14) Uani 1 1 d . . .
Mo4 Mo 0.82271(5) 0.47478(3) 0.71695(3) 0.02135(14) Uani 1 1 d . . .
Mo5 Mo 0.62940(7) 0.2500 0.61590(5) 0.01987(18) Uani 1 2 d S . .
Mo6 Mo 0.85926(3) 0.338057(19) 0.58307(2) 0.02236(11) Uani 0.15 1 d P . .
W6 W 0.85926(3) 0.338057(19) 0.58307(2) 0.02236(11) Uani 0.85 1 d P . .
Mo7 Mo 1.04433(4) 0.38292(2) 0.78382(3) 0.02302(12) Uani 0.50 1 d P . .
W7 W 1.04433(4) 0.38292(2) 0.78382(3) 0.02302(12) Uani 0.50 1 d P . .
Mo8 Mo 1.08008(5) 0.2500 0.65066(4) 0.01539(14) Uani 0.70 2 d SP . .
W8 W 1.08008(5) 0.2500 0.65066(4) 0.01539(14) Uani 0.30 2 d SP . .
O1 O 0.7773(6) 0.2500 0.7457(4) 0.0172(14) Uani 1 2 d S . .
O2 O 0.6740(4) 0.3232(3) 0.8550(3) 0.0213(10) Uani 1 1 d . . .
O3 O 0.8681(6) 0.2500 0.9182(4) 0.0182(14) Uani 1 2 d S . .
O4 O 0.5875(4) 0.3146(3) 0.6878(3) 0.0249(11) Uani 1 1 d . . .
O5 O 0.7191(4) 0.4690(3) 0.6185(3) 0.0243(11) Uani 1 1 d . . .
O6 O 0.5594(5) 0.4566(3) 0.7019(3) 0.0292(12) Uani 1 1 d . . .
O7 O 0.7830(5) 0.5407(3) 0.7609(3) 0.0305(13) Uani 1 1 d . . .
O8 O 0.7683(4) 0.3937(3) 0.7591(3) 0.0192(10) Uani 1 1 d . . .
O9 O 0.9692(5) 0.4615(3) 0.7902(3) 0.0258(12) Uani 1 1 d . . .
O10 O 1.1506(5) 0.3913(3) 0.8636(3) 0.0274(12) Uani 1 1 d . . .
O11 O 0.9982(5) 0.3177(3) 0.5767(3) 0.0248(11) Uani 1 1 d . . .
O12 O 0.8127(7) 0.2500 0.5232(5) 0.0268(17) Uani 1 2 d SD . .
H12 H 0.77(2) 0.2500 0.472(6) 0.17(14) Uiso 1 2 d SD . .
O13 O 0.7233(4) 0.3281(3) 0.6089(3) 0.0215(11) Uani 1 1 d . . .
O14 O 0.9099(6) 0.2500 0.6619(4) 0.0209(15) Uani 1 2 d SD . .
H14 H 0.902(19) 0.2500 0.712(5) 0.10(8) Uiso 1 2 d SD . .
O15 O 1.1006(4) 0.3201(3) 0.7280(3) 0.0248(11) Uani 1 1 d . . .
O16 O 0.9093(4) 0.3954(3) 0.6666(3) 0.0211(11) Uani 1 1 d . . .
O17 O 0.9568(4) 0.3270(3) 0.8168(3) 0.0195(10) Uani 1 1 d . . .
O18 O 1.1974(7) 0.2500 0.6279(5) 0.0273(17) Uani 1 2 d S . .
O19 O 0.5332(7) 0.2500 0.5335(5) 0.0291(17) Uani 1 2 d S . .
O20 O 0.8179(5) 0.3927(3) 0.5069(3) 0.0286(12) Uani 1 1 d . . .
N1 N 0.4857(8) 0.2500 0.8014(5) 0.0232(19) Uani 1 2 d S . .
C1 C 0.4377(7) 0.3089(5) 0.8101(6) 0.036(2) Uani 1 1 d . . .
H1A H 0.4692 0.3498 0.8028 0.043 Uiso 1 1 calc R . .
C2 C 0.3414(8) 0.3097(6) 0.8299(7) 0.044(2) Uani 1 1 d . . .
H2A H 0.3093 0.3509 0.8356 0.052 Uiso 1 1 calc R . .
C3 C 0.2945(12) 0.2500 0.8409(8) 0.042(3) Uani 1 2 d S . .
H3A H 0.2316 0.2500 0.8556 0.050 Uiso 1 2 calc SR . .
N2 N 0.8619(6) 0.3893(3) 0.9281(4) 0.0236(13) Uani 1 1 d . . .
C4 C 0.9496(8) 0.3790(4) 0.9864(5) 0.0316(18) Uani 1 1 d . . .
H4A H 0.9930 0.3419 0.9849 0.038 Uiso 1 1 calc R . .
C5 C 0.9773(9) 0.4226(5) 1.0493(5) 0.040(2) Uani 1 1 d . . .
H5A H 1.0389 0.4153 1.0887 0.049 Uiso 1 1 calc R . .
C6 C 0.9100(10) 0.4774(6) 1.0512(6) 0.048(3) Uani 1 1 d . . .
H6A H 0.9263 0.5072 1.0923 0.057 Uiso 1 1 calc R . .
C7 C 0.8194(9) 0.4868(5) 0.9918(7) 0.044(2) Uani 1 1 d . . .
H7A H 0.7735 0.5227 0.9929 0.053 Uiso 1 1 calc R . .
C8 C 0.7969(7) 0.4423(4) 0.9303(5) 0.0302(18) Uani 1 1 d . . .
H8A H 0.7361 0.4492 0.8900 0.036 Uiso 1 1 calc R . .
N3 N 0.5250(6) 0.4026(4) 0.5562(4) 0.0291(15) Uani 1 1 d . . .
C9 C 0.5506(8) 0.4167(4) 0.4911(5) 0.0323(19) Uani 1 1 d . . .
H9A H 0.6197 0.4306 0.4936 0.039 Uiso 1 1 calc R . .
C10 C 0.4762(9) 0.4108(5) 0.4206(6) 0.041(2) Uani 1 1 d . . .
H10A H 0.4951 0.4215 0.3765 0.050 Uiso 1 1 calc R . .
C11 C 0.3742(9) 0.3891(5) 0.4162(6) 0.047(3) Uani 1 1 d . . .
H11A H 0.3240 0.3846 0.3691 0.057 Uiso 1 1 calc R . .
C12 C 0.3467(9) 0.3739(6) 0.4836(6) 0.044(2) Uani 1 1 d . . .
H12A H 0.2780 0.3595 0.4815 0.053 Uiso 1 1 calc R . .
C13 C 0.4226(4) 0.3806(3) 0.5528(3) 0.038(2) Uani 1 1 d . . .
H13A H 0.4050 0.3703 0.5975 0.045 Uiso 1 1 calc R . .
N4 N 0.9031(4) 0.5477(3) 0.6587(3) 0.0285(15) Uani 1 1 d R . .
C14 C 0.9459(4) 0.6061(3) 0.6982(3) 0.116(9) Uani 1 1 d R . .
H14A H 0.9399 0.6144 0.7469 0.140 Uiso 1 1 d R . .
C15 C 0.997(2) 0.6513(9) 0.6623(10) 0.135(11) Uani 1 1 d . . .
H15A H 1.0316 0.6883 0.6903 0.162 Uiso 1 1 calc R . .
C16 C 1.0005(11) 0.6453(6) 0.5889(6) 0.055(3) Uani 1 1 d . . .
H16A H 1.0307 0.6786 0.5653 0.065 Uiso 1 1 calc R . .
C17 C 0.9568(8) 0.5872(5) 0.5516(5) 0.0340(19) Uani 1 1 d . . .
H17A H 0.9590 0.5796 0.5019 0.041 Uiso 1 1 calc R . .
C18 C 0.9094(8) 0.5400(5) 0.5878(5) 0.0344(19) Uani 1 1 d . . .
H18A H 0.8806 0.5010 0.5613 0.041 Uiso 1 1 calc R . .
N5 N 1.1408(6) 0.4579(4) 0.7273(5) 0.0333(16) Uani 1 1 d . . .
C19 C 1.182(2) 0.5123(10) 0.7646(12) 0.145(12) Uani 1 1 d . . .
H19A H 1.1729 0.5194 0.8127 0.174 Uiso 1 1 calc R . .
C20 C 1.240(3) 0.5602(12) 0.7363(15) 0.188(17) Uani 1 1 d . . .
H20A H 1.2646 0.5994 0.7640 0.226 Uiso 1 1 calc R . .
C21 C 1.2589(9) 0.5493(5) 0.6675(7) 0.047(3) Uani 1 1 d . . .
H21A H 1.2958 0.5807 0.6465 0.056 Uiso 1 1 calc R . .
C22 C 1.2221(10) 0.4910(6) 0.6314(6) 0.052(3) Uani 1 1 d . . .
H22A H 1.2364 0.4807 0.5855 0.062 Uiso 1 1 calc R . .
C23 C 1.1626(9) 0.4459(5) 0.6621(6) 0.042(2) Uani 1 1 d . . .
H23A H 1.1376 0.4061 0.6358 0.050 Uiso 1 1 calc R . .
O21 O 0.666(5) 0.2500 0.250(4) 0.35(3) Uiso 1 2 d S . .
C24 C 0.712(3) 0.2500 0.345(2) 0.133(13) Uiso 1 2 d S . .
C25 C 0.636(4) 0.2500 0.374(3) 0.144(14) Uiso 1 2 d SD . .
O22 O 0.522(4) 0.2500 0.325(4) 0.38(4) Uiso 1 2 d SD . .
O23 O 0.862(3) 0.2500 0.201(2) 0.184(13) Uiso 1 2 d S . .
C26 C 0.742(8) 0.2500 0.052(5) 0.25(4) Uiso 1 2 d S . .
C27 C 0.840(6) 0.285(4) 0.124(4) 0.17(3) Uiso 0.50 1 d P . .
O24 O 0.666(6) 0.2500 0.069(4) 0.35(4) Uiso 1 2 d S . .
O25 O 0.540(3) 0.5374(18) 0.8540(18) 0.116(9) Uiso 0.50 1 d P . .
C28 C 0.518(4) 0.605(3) 0.960(3) 0.133(17) Uiso 0.50 1 d P . .
C29 C 0.588(3) 0.596(2) 0.916(2) 0.089(10) Uiso 0.50 1 d PD . .
O26 O 0.454(6) 0.660(5) 0.887(6) 0.20(4) Uiso 0.25 1 d PD . .
O26B O 0.476(12) 0.516(9) 0.969(7) 0.27(6) Uiso 0.25 1 d P . .
O27 O 1.196(4) 0.292(3) 1.171(3) 0.21(2) Uiso 0.50 1 d P . .
O28 O 1.214(4) 0.307(3) 1.030(3) 0.201(19) Uiso 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.915(5) . ?
Mo1 O2 1.915(5) 4_565 ?
Mo1 O1 2.046(7) . ?
Mo1 O4 2.118(5) 4_565 ?
Mo1 O4 2.118(5) . ?
Mo1 N1 2.169(9) . ?
Mo1 Mo2 2.5006(9) . ?
Mo1 Mo2 2.5006(9) 4_565 ?
Mo1 Mo5 3.0139(12) . ?
Mo2 O3 1.911(5) . ?
Mo2 O2 1.945(5) . ?
Mo2 O17 2.019(5) . ?
Mo2 O1 2.037(6) . ?
Mo2 O8 2.107(5) . ?
Mo2 N2 2.192(6) . ?
Mo2 Mo2 2.4926(11) 4_565 ?
Mo3 O6 1.690(6) . ?
Mo3 O5 1.934(6) . ?
Mo3 O8 1.972(5) . ?
Mo3 O4 2.052(6) . ?
Mo3 N3 2.224(7) . ?
Mo3 O13 2.323(5) . ?
Mo3 Mo4 2.5937(9) . ?
Mo4 O7 1.683(6) . ?
Mo4 O5 1.931(5) . ?
Mo4 O8 1.987(5) . ?
Mo4 O9 2.022(6) . ?
Mo4 N4 2.216(6) . ?
Mo4 O16 2.268(5) . ?
Mo5 O19 1.670(8) . ?
Mo5 O13 1.990(6) . ?
Mo5 O13 1.990(6) 4_565 ?
Mo5 O4 2.011(6) 4_565 ?
Mo5 O4 2.011(6) . ?
Mo6 O20 1.723(6) . ?
Mo6 O16 1.864(5) . ?
Mo6 O11 1.888(6) . ?
Mo6 O13 1.966(5) . ?
Mo6 O12 2.051(4) . ?
Mo6 O14 2.234(5) . ?
Mo7 O10 1.718(6) . ?
Mo7 O17 1.805(5) . ?
Mo7 O9 1.851(6) . ?
Mo7 O15 1.878(6) . ?
Mo7 N5 2.356(8) . ?
Mo7 O16 2.378(5) . ?
Mo8 O18 1.691(8) . ?
Mo8 O15 1.940(6) 4_565 ?
Mo8 O15 1.940(6) . ?
Mo8 O11 1.986(6) 4_565 ?
Mo8 O11 1.986(6) . ?
Mo8 O14 2.283(8) . ?
O1 Mo2 2.037(6) 4_565 ?
O3 Mo2 1.911(5) 4_565 ?
O12 W6 2.051(4) 4_565 ?
O12 Mo6 2.051(4) 4_565 ?
O14 W6 2.234(5) 4_565 ?
O14 Mo6 2.234(5) 4_565 ?
N1 C1 1.349(10) 4_565 ?
N1 C1 1.349(10) . ?
C1 C2 1.399(13) . ?
C2 C3 1.366(13) . ?
C3 C2 1.366(13) 4_565 ?
N2 C4 1.344(11) . ?
N2 C8 1.352(11) . ?
C4 C5 1.399(12) . ?
C5 C6 1.396(16) . ?
C6 C7 1.377(16) . ?
C7 C8 1.391(12) . ?
N3 C9 1.352(12) . ?
N3 C13 1.386(9) . ?
C9 C10 1.385(12) . ?
C10 C11 1.377(17) . ?
C11 C12 1.407(17) . ?
C12 C13 1.378(11) . ?
N4 C18 1.330(11) . ?
N4 C14 1.3900 . ?
C14 C15 1.381(15) . ?
C15 C16 1.360(18) . ?
C16 C17 1.372(15) . ?
C17 C18 1.382(12) . ?
N5 C19 1.305(16) . ?
N5 C23 1.320(13) . ?
C19 C20 1.39(2) . ?
C20 C21 1.37(2) . ?
C21 C22 1.344(16) . ?
C22 C23 1.394(13) . ?
O21 C24 1.69(7) . ?
C24 C25 1.24(5) . ?
C25 O22 1.51(2) . ?
O23 C27 1.52(7) . ?
O23 C27 1.52(7) 4_565 ?
C26 O24 1.12(10) . ?
C26 C27 1.70(8) . ?
C26 C27 1.70(8) 4_565 ?
C27 C27 1.39(14) 4_565 ?
O25 C29 1.61(5) . ?
C28 C29 1.40(6) . ?
C28 O26 1.74(9) . ?
C28 O26B 1.85(17) . ?
O26B O26B 1.3(2) 3_667 ?
O27 O27 1.66(11) 4_565 ?

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
O2 Mo1 O2 97.7(3) . 4_565 ?
O2 Mo1 O1 101.2(2) . . ?
O2 Mo1 O1 101.2(2) 4_565 . ?
O2 Mo1 O4 167.2(2) . 4_565 ?
O2 Mo1 O4 94.0(2) 4_565 4_565 ?
O1 Mo1 O4 81.6(2) . 4_565 ?
O2 Mo1 O4 94.0(2) . . ?
O2 Mo1 O4 167.2(2) 4_565 . ?
O1 Mo1 O4 81.6(2) . . ?
O4 Mo1 O4 73.8(3) 4_565 . ?
O2 Mo1 N1 85.6(2) . . ?
O2 Mo1 N1 85.6(2) 4_565 . ?
O1 Mo1 N1 169.6(3) . . ?
O4 Mo1 N1 90.2(3) 4_565 . ?
O4 Mo1 N1 90.2(3) . . ?
O2 Mo1 Mo2 50.16(16) . . ?
O2 Mo1 Mo2 96.31(17) 4_565 . ?
O1 Mo1 Mo2 52.06(15) . . ?
O4 Mo1 Mo2 133.59(16) 4_565 . ?
O4 Mo1 Mo2 95.21(15) . . ?
N1 Mo1 Mo2 135.63(18) . . ?
O2 Mo1 Mo2 96.31(17) . 4_565 ?
O2 Mo1 Mo2 50.16(16) 4_565 4_565 ?
O1 Mo1 Mo2 52.06(15) . 4_565 ?
O4 Mo1 Mo2 95.21(15) 4_565 4_565 ?
O4 Mo1 Mo2 133.59(16) . 4_565 ?
N1 Mo1 Mo2 135.63(18) . 4_565 ?
Mo2 Mo1 Mo2 59.79(3) . 4_565 ?
O2 Mo1 Mo5 129.58(16) . . ?
O2 Mo1 Mo5 129.58(16) 4_565 . ?
O1 Mo1 Mo5 58.4(2) . . ?
O4 Mo1 Mo5 41.73(16) 4_565 . ?
O4 Mo1 Mo5 41.73(16) . . ?
N1 Mo1 Mo5 111.2(3) . . ?
Mo2 Mo1 Mo5 101.44(3) . . ?
Mo2 Mo1 Mo5 101.44(3) 4_565 . ?
O3 Mo2 O2 95.8(3) . . ?
O3 Mo2 O17 93.9(3) . . ?
O2 Mo2 O17 166.5(2) . . ?
O3 Mo2 O1 100.87(19) . . ?
O2 Mo2 O1 100.4(3) . . ?
O17 Mo2 O1 86.9(2) . . ?
O3 Mo2 O8 171.6(2) . . ?
O2 Mo2 O8 86.4(2) . . ?
O17 Mo2 O8 82.7(2) . . ?
O1 Mo2 O8 86.72(19) . . ?
O3 Mo2 N2 83.9(2) . . ?
O2 Mo2 N2 83.7(2) . . ?
O17 Mo2 N2 88.0(2) . . ?
O1 Mo2 N2 173.2(2) . . ?
O8 Mo2 N2 88.2(2) . . ?
O3 Mo2 Mo2 49.30(14) . 4_565 ?
O2 Mo2 Mo2 95.76(16) . 4_565 ?
O17 Mo2 Mo2 97.68(14) . 4_565 ?
O1 Mo2 Mo2 52.27(12) . 4_565 ?
O8 Mo2 Mo2 138.71(14) . 4_565 ?
N2 Mo2 Mo2 133.08(18) . 4_565 ?
O3 Mo2 Mo1 94.51(18) . . ?
O2 Mo2 Mo1 49.09(16) . . ?
O17 Mo2 Mo1 139.23(15) . . ?
O1 Mo2 Mo1 52.4(2) . . ?
O8 Mo2 Mo1 93.06(14) . . ?
N2 Mo2 Mo1 132.52(18) . . ?
Mo2 Mo2 Mo1 60.106(16) 4_565 . ?
O6 Mo3 O5 106.6(3) . . ?
O6 Mo3 O8 104.9(3) . . ?
O5 Mo3 O8 95.0(2) . . ?
O6 Mo3 O4 98.3(3) . . ?
O5 Mo3 O4 152.6(2) . . ?
O8 Mo3 O4 89.1(2) . . ?
O6 Mo3 N3 89.6(3) . . ?
O5 Mo3 N3 84.1(3) . . ?
O8 Mo3 N3 165.0(2) . . ?
O4 Mo3 N3 85.0(2) . . ?
O6 Mo3 O13 165.7(2) . . ?
O5 Mo3 O13 81.1(2) . . ?
O8 Mo3 O13 86.1(2) . . ?
O4 Mo3 O13 72.2(2) . . ?
N3 Mo3 O13 79.0(2) . . ?
O6 Mo3 Mo4 102.3(2) . . ?
O5 Mo3 Mo4 47.79(16) . . ?
O8 Mo3 Mo4 49.33(15) . . ?
O4 Mo3 Mo4 137.01(15) . . ?
N3 Mo3 Mo4 131.9(2) . . ?
O13 Mo3 Mo4 91.82(14) . . ?
O7 Mo4 O5 105.2(3) . . ?
O7 Mo4 O8 104.2(3) . . ?
O5 Mo4 O8 94.6(2) . . ?
O7 Mo4 O9 98.2(3) . . ?
O5 Mo4 O9 153.8(2) . . ?
O8 Mo4 O9 90.7(2) . . ?
O7 Mo4 N4 88.8(3) . . ?
O5 Mo4 N4 83.8(2) . . ?
O8 Mo4 N4 166.9(2) . . ?
O9 Mo4 N4 85.2(2) . . ?
O7 Mo4 O16 168.5(3) . . ?
O5 Mo4 O16 83.1(2) . . ?
O8 Mo4 O16 82.8(2) . . ?
O9 Mo4 O16 72.2(2) . . ?
N4 Mo4 O16 84.1(2) . . ?
O7 Mo4 Mo3 100.6(2) . . ?
O5 Mo4 Mo3 47.89(17) . . ?
O8 Mo4 Mo3 48.81(14) . . ?
O9 Mo4 Mo3 138.41(16) . . ?
N4 Mo4 Mo3 131.66(14) . . ?
O16 Mo4 Mo3 90.89(13) . . ?
O19 Mo5 O13 105.2(2) . . ?
O19 Mo5 O13 105.2(2) . 4_565 ?
O13 Mo5 O13 101.1(3) . 4_565 ?
O19 Mo5 O4 108.5(3) . 4_565 ?
O13 Mo5 O4 144.5(2) . 4_565 ?
O13 Mo5 O4 80.6(2) 4_565 4_565 ?
O19 Mo5 O4 108.5(3) . . ?
O13 Mo5 O4 80.6(2) . . ?
O13 Mo5 O4 144.5(2) 4_565 . ?
O4 Mo5 O4 78.5(3) 4_565 . ?
O19 Mo5 Mo1 137.2(3) . . ?
O13 Mo5 Mo1 101.56(15) . . ?
O13 Mo5 Mo1 101.56(15) 4_565 . ?
O4 Mo5 Mo1 44.52(16) 4_565 . ?
O4 Mo5 Mo1 44.52(16) . . ?
O20 Mo6 O16 104.1(3) . . ?
O20 Mo6 O11 100.0(3) . . ?
O16 Mo6 O11 93.1(2) . . ?
O20 Mo6 O13 99.0(3) . . ?
O16 Mo6 O13 89.9(2) . . ?
O11 Mo6 O13 159.5(2) . . ?
O20 Mo6 O12 96.7(3) . . ?
O16 Mo6 O12 159.0(3) . . ?
O11 Mo6 O12 86.3(3) . . ?
O13 Mo6 O12 83.7(3) . . ?
O20 Mo6 O14 167.3(2) . . ?
O16 Mo6 O14 88.2(2) . . ?
O11 Mo6 O14 76.0(3) . . ?
O13 Mo6 O14 83.8(3) . . ?
O12 Mo6 O14 71.2(3) . . ?
O10 Mo7 O17 102.2(3) . . ?
O10 Mo7 O9 100.5(3) . . ?
O17 Mo7 O9 95.4(2) . . ?
O10 Mo7 O15 100.4(3) . . ?
O17 Mo7 O15 99.1(2) . . ?
O9 Mo7 O15 151.4(2) . . ?
O10 Mo7 N5 84.8(3) . . ?
O17 Mo7 N5 172.9(3) . . ?
O9 Mo7 N5 82.0(3) . . ?
O15 Mo7 N5 80.7(3) . . ?
O10 Mo7 O16 167.3(2) . . ?
O17 Mo7 O16 89.2(2) . . ?
O9 Mo7 O16 72.5(2) . . ?
O15 Mo7 O16 83.2(2) . . ?
N5 Mo7 O16 83.8(2) . . ?
O18 Mo8 O15 103.1(3) . 4_565 ?
O18 Mo8 O15 103.1(3) . . ?
O15 Mo8 O15 90.7(3) 4_565 . ?
O18 Mo8 O11 100.6(3) . 4_565 ?
O15 Mo8 O11 87.6(2) 4_565 4_565 ?
O15 Mo8 O11 155.9(2) . 4_565 ?
O18 Mo8 O11 100.6(3) . . ?
O15 Mo8 O11 155.9(2) 4_565 . ?
O15 Mo8 O11 87.6(2) . . ?
O11 Mo8 O11 84.4(3) 4_565 . ?
O18 Mo8 O14 171.3(4) . . ?
O15 Mo8 O14 82.9(2) 4_565 . ?
O15 Mo8 O14 82.9(2) . . ?
O11 Mo8 O14 73.1(2) 4_565 . ?
O11 Mo8 O14 73.1(2) . . ?
Mo2 O1 Mo2 75.5(2) 4_565 . ?
Mo2 O1 Mo1 75.6(2) 4_565 . ?
Mo2 O1 Mo1 75.6(2) . . ?
Mo1 O2 Mo2 80.7(2) . . ?
Mo2 O3 Mo2 81.4(3) 4_565 . ?
Mo5 O4 Mo3 106.6(3) . . ?
Mo5 O4 Mo1 93.7(2) . . ?
Mo3 O4 Mo1 128.1(3) . . ?
Mo4 O5 Mo3 84.3(2) . . ?
Mo3 O8 Mo4 81.86(19) . . ?
Mo3 O8 Mo2 133.2(3) . . ?
Mo4 O8 Mo2 143.5(3) . . ?
Mo7 O9 Mo4 119.0(3) . . ?
Mo6 O11 Mo8 116.4(3) . . ?
Mo6 O12 W6 115.5(4) . 4_565 ?
Mo6 O12 Mo6 115.5(4) . 4_565 ?
W6 O12 Mo6 0.00(2) 4_565 4_565 ?
Mo6 O13 Mo5 134.7(3) . . ?
Mo6 O13 Mo3 126.3(3) . . ?
Mo5 O13 Mo3 97.7(2) . . ?
W6 O14 Mo6 0.00(2) 4_565 4_565 ?
W6 O14 Mo6 101.8(3) 4_565 . ?
Mo6 O14 Mo6 101.8(3) 4_565 . ?
W6 O14 Mo8 93.6(2) 4_565 . ?
Mo6 O14 Mo8 93.6(2) 4_565 . ?
Mo6 O14 Mo8 93.6(2) . . ?
Mo7 O15 Mo8 150.3(3) . . ?
Mo6 O16 Mo4 130.5(3) . . ?
Mo6 O16 Mo7 132.8(3) . . ?
Mo4 O16 Mo7 91.86(18) . . ?
Mo7 O17 Mo2 147.7(3) . . ?
C1 N1 C1 118.8(10) 4_565 . ?
C1 N1 Mo1 120.5(5) 4_565 . ?
C1 N1 Mo1 120.5(5) . . ?
N1 C1 C2 121.3(9) . . ?
C3 C2 C1 119.9(10) . . ?
C2 C3 C2 118.9(14) . 4_565 ?
C4 N2 C8 119.7(7) . . ?
C4 N2 Mo2 119.9(6) . . ?
C8 N2 Mo2 120.0(6) . . ?
N2 C4 C5 121.8(9) . . ?
C6 C5 C4 118.3(9) . . ?
C7 C6 C5 119.4(9) . . ?
C6 C7 C8 119.6(10) . . ?
N2 C8 C7 121.1(9) . . ?
C9 N3 C13 119.6(7) . . ?
C9 N3 Mo3 121.9(6) . . ?
C13 N3 Mo3 118.4(5) . . ?
N3 C9 C10 121.4(9) . . ?
C11 C10 C9 119.7(10) . . ?
C10 C11 C12 119.4(9) . . ?
C13 C12 C11 119.4(10) . . ?
C12 C13 N3 120.5(7) . . ?
C18 N4 C14 118.4(5) . . ?
C18 N4 Mo4 124.0(5) . . ?
C14 N4 Mo4 117.54(14) . . ?
C15 C14 N4 117.6(6) . . ?
C16 C15 C14 124.4(11) . . ?
C15 C16 C17 116.1(10) . . ?
C16 C17 C18 120.2(9) . . ?
N4 C18 C17 123.1(8) . . ?
C19 N5 C23 117.2(10) . . ?
C19 N5 Mo7 118.6(8) . . ?
C23 N5 Mo7 124.0(6) . . ?
N5 C19 C20 123.4(14) . . ?
C21 C20 C19 119.4(13) . . ?
C22 C21 C20 117.1(10) . . ?
C21 C22 C23 120.5(10) . . ?
N5 C23 C22 122.2(9) . . ?
C25 C24 O21 110(4) . . ?
C24 C25 O22 121(5) . . ?
C27 O23 C27 54(5) . 4_565 ?
O24 C26 C27 109(8) . . ?
O24 C26 C27 109(8) . 4_565 ?
C27 C26 C27 48(5) . 4_565 ?
C27 C27 O23 63(3) 4_565 . ?
C27 C27 C26 66(3) 4_565 . ?
O23 C27 C26 115(5) . . ?
C29 C28 O26 83(4) . . ?
C29 C28 O26B 101(6) . . ?
O26 C28 O26B 124(7) . . ?
C28 C29 O25 108(4) . . ?
O26B O26B C28 117(10) 3_667 . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        76.29
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         4.076
_refine_diff_density_min         -2.909
_refine_diff_density_rms         0.243
####################################################################### 
# 
# 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_[Mo13O33(OC2H4OH)Py9]
_database_code_depnum_ccdc_archive 'CCDC 973199'
_audit_update_record             
;
2013-11-22 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H52 Mo13 N9 O36'
_chemical_formula_weight         2566.20

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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

_cell_length_a                   13.350(9)
_cell_length_b                   19.299(14)
_cell_length_c                   15.946(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.11(2)
_cell_angle_gamma                90.00
_cell_volume                     4106(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12626
_cell_measurement_theta_min      2.1106
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       plate
_exptl_crystal_colour            'red dark'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2462
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7180
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn 724'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30926
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         27.52
_reflns_number_total             9168
_reflns_number_gt                7129
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9168
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.97910(7) 0.7500 0.31443(6) 0.0329(2) Uani 1 2 d S . .
Mo2 Mo 0.83879(5) 0.68466(4) 0.37987(4) 0.03353(18) Uani 1 1 d . . .
Mo3 Mo 0.92823(5) 0.58844(4) 0.18953(5) 0.03720(19) Uani 1 1 d . . .
Mo4 Mo 0.77492(6) 0.51952(4) 0.24218(5) 0.03884(19) Uani 1 1 d . . .
Mo5 Mo 0.92051(7) 0.7500 0.12822(6) 0.0339(2) Uani 1 2 d S . .
Mo6 Mo 0.68093(5) 0.65751(4) 0.09454(4) 0.03485(18) Uani 1 1 d . . .
Mo7 Mo 0.58673(5) 0.61376(4) 0.32315(5) 0.0405(2) Uani 1 1 d . . .
Mo8 Mo 0.49980(7) 0.7500 0.17059(7) 0.0389(3) Uani 1 2 d S . .
O1 O 0.8298(5) 0.7500 0.2796(5) 0.0338(17) Uani 1 2 d S . .
O2 O 0.9832(4) 0.6751(3) 0.3927(3) 0.0405(14) Uani 1 1 d . . .
O3 O 0.8259(6) 0.7500 0.4703(5) 0.044(2) Uani 1 2 d S . .
O4 O 0.9914(4) 0.6843(3) 0.2090(3) 0.0344(12) Uani 1 1 d . . .
O5 O 0.8345(4) 0.5261(3) 0.1344(4) 0.0398(13) Uani 1 1 d . . .
O6 O 1.0251(4) 0.5386(3) 0.2236(4) 0.0471(15) Uani 1 1 d . . .
O7 O 0.8326(5) 0.4514(3) 0.2888(4) 0.0512(16) Uani 1 1 d . . .
O8 O 0.8477(4) 0.6022(3) 0.2898(3) 0.0344(12) Uani 1 1 d . . .
O9 O 0.6615(4) 0.5327(3) 0.3223(3) 0.0409(13) Uani 1 1 d . . .
O10 O 0.5173(5) 0.6048(4) 0.4089(4) 0.0591(18) Uani 1 1 d . . .
O11 O 0.5451(4) 0.6795(3) 0.0881(3) 0.0414(14) Uani 1 1 d . . .
O12 O 0.7017(6) 0.7500 0.0226(5) 0.044(2) Uani 1 2 d S . .
O13 O 0.8276(4) 0.6714(3) 0.1201(3) 0.0334(12) Uani 1 1 d . . .
O14 O 0.6701(5) 0.7500 0.1767(4) 0.0323(16) Uani 1 2 d S . .
O15 O 0.5162(4) 0.6797(3) 0.2590(4) 0.0427(14) Uani 1 1 d . . .
O16 O 0.6721(4) 0.6000(3) 0.1851(3) 0.0386(13) Uani 1 1 d . . .
O17 O 0.6899(4) 0.6678(3) 0.3613(4) 0.0440(14) Uani 1 1 d . . .
O18 O 0.3775(6) 0.7500 0.1478(6) 0.058(3) Uani 1 2 d S . .
O19 O 0.9814(6) 0.7500 0.0376(5) 0.049(2) Uani 1 2 d S . .
O20 O 0.6895(4) 0.6056(3) 0.0095(4) 0.0499(16) Uani 1 1 d . . .
O21 O 0.7775(15) 0.7178(11) -0.2023(19) 0.139(10) Uani 0.50 1 d P . .
O22 O 0.633(3) 0.7500 -0.334(2) 0.134(12) Uani 0.50 2 d SP . .
O23 O 0.743(4) 0.7500 -0.332(3) 0.22(2) Uani 0.50 2 d SP . .
N1 N 1.1438(6) 0.7500 0.3289(6) 0.037(2) Uani 1 2 d S . .
N2 N 0.8452(6) 0.6051(4) 0.4822(5) 0.053(2) Uani 1 1 d . . .
N3 N 0.9977(6) 0.5952(4) 0.0651(5) 0.0472(18) Uani 1 1 d . . .
N4 N 0.6705(6) 0.4459(4) 0.1775(5) 0.0500(19) Uani 1 1 d . . .
N5 N 0.4643(6) 0.5404(5) 0.2579(6) 0.059(2) Uani 1 1 d . . .
C1 C 1.1951(7) 0.6918(5) 0.3352(8) 0.069(3) Uani 1 1 d . . .
H1A H 1.1609 0.6501 0.3276 0.083 Uiso 1 1 calc R . .
C2 C 1.2965(8) 0.6894(7) 0.3523(9) 0.080(4) Uani 1 1 d . . .
H2A H 1.3296 0.6471 0.3561 0.097 Uiso 1 1 calc R . .
C3 C 1.3486(11) 0.7500 0.3636(11) 0.071(5) Uani 1 2 d S . .
H3A H 1.4166 0.7500 0.3785 0.086 Uiso 1 2 calc SR . .
C4 C 0.7952(15) 0.5459(12) 0.4798(13) 0.193(13) Uani 1 1 d . . .
H4A H 0.7485 0.5388 0.4359 0.232 Uiso 1 1 calc R . .
C5 C 0.808(2) 0.4938(15) 0.5388(17) 0.252(19) Uani 1 1 d . . .
H5A H 0.7713 0.4531 0.5349 0.302 Uiso 1 1 calc R . .
C6 C 0.8762(19) 0.5038(10) 0.6020(17) 0.188(12) Uani 1 1 d . . .
H6A H 0.8837 0.4707 0.6442 0.226 Uiso 1 1 calc R . .
C7 C 0.9337(13) 0.5614(11) 0.6048(10) 0.141(8) Uani 1 1 d . . .
H7A H 0.9857 0.5658 0.6449 0.169 Uiso 1 1 calc R . .
C8 C 0.9142(6) 0.6137(5) 0.5474(6) 0.116(6) Uani 1 1 d . . .
H8A H 0.9484 0.6555 0.5530 0.139 Uiso 1 1 calc R . .
C9 C 1.0955(6) 0.6145(5) 0.0627(6) 0.064(3) Uani 1 1 d R . .
H9A H 1.1341 0.6216 0.1139 0.077 Uiso 1 1 d R . .
C10 C 1.1400(9) 0.6266(7) -0.0138(10) 0.080(4) Uani 1 1 d . . .
H10A H 1.2058 0.6423 -0.0154 0.096 Uiso 1 1 calc R . .
C11 C 1.0846(12) 0.6149(7) -0.0863(9) 0.085(4) Uani 1 1 d . . .
H11A H 1.1142 0.6214 -0.1376 0.102 Uiso 1 1 calc R . .
C12 C 0.9861(12) 0.5936(6) -0.0851(7) 0.079(4) Uani 1 1 d . . .
H12A H 0.9493 0.5860 -0.1349 0.094 Uiso 1 1 calc R . .
C13 C 0.9426(9) 0.5839(5) -0.0076(6) 0.059(3) Uani 1 1 d . . .
H13A H 0.8762 0.5697 -0.0055 0.070 Uiso 1 1 calc R . .
C14 C 0.6396(8) 0.4541(5) 0.0948(7) 0.058(3) Uani 1 1 d . . .
H14A H 0.6633 0.4917 0.0651 0.069 Uiso 1 1 calc R . .
C15 C 0.5753(8) 0.4088(5) 0.0549(7) 0.064(3) Uani 1 1 d . . .
H15A H 0.5546 0.4170 -0.0005 0.076 Uiso 1 1 calc R . .
C16 C 0.5415(13) 0.3522(8) 0.0950(10) 0.129(7) Uani 1 1 d . . .
H16A H 0.4987 0.3200 0.0691 0.155 Uiso 1 1 calc R . .
C17 C 0.5764(14) 0.3458(7) 0.1790(8) 0.29(2) Uani 1 1 d . . .
H17A H 0.5551 0.3073 0.2087 0.346 Uiso 1 1 calc R . .
C18 C 0.6378(14) 0.3905(7) 0.2200(8) 0.180(11) Uani 1 1 d R . .
H18A H 0.6577 0.3833 0.2778 0.216 Uiso 1 1 d R . .
C19 C 0.4148(9) 0.5553(7) 0.1854(7) 0.077(4) Uani 1 1 d . . .
H19A H 0.4307 0.5958 0.1572 0.093 Uiso 1 1 calc R . .
C20 C 0.3410(9) 0.5127(7) 0.1513(9) 0.085(4) Uani 1 1 d . . .
H20A H 0.3094 0.5234 0.1000 0.102 Uiso 1 1 calc R . .
C21 C 0.3154(12) 0.4555(10) 0.1934(11) 0.114(6) Uani 1 1 d . . .
H21A H 0.2609 0.4291 0.1744 0.137 Uiso 1 1 calc R . .
C22 C 0.368(2) 0.4361(14) 0.2632(19) 0.29(2) Uani 1 1 d . . .
H22A H 0.3570 0.3935 0.2885 0.347 Uiso 1 1 calc R . .
C23 C 0.4426(17) 0.4828(10) 0.2974(15) 0.211(14) Uani 1 1 d . . .
H23A H 0.4759 0.4722 0.3481 0.253 Uiso 1 1 calc R . .
C24 C 0.764(3) 0.7500 -0.063(2) 0.180(16) Uani 1 2 d S . .
C25 C 0.703(3) 0.7500 -0.129(7) 0.36(5) Uani 1 2 d S . .


_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 O2 1.910(6) 4_575 ?
Mo1 O2 1.910(6) . ?
Mo1 O1 2.049(7) . ?
Mo1 O4 2.117(6) . ?
Mo1 O4 2.117(6) 4_575 ?
Mo1 N1 2.202(9) . ?
Mo1 Mo2 2.5163(16) 4_575 ?
Mo1 Mo2 2.5163(16) . ?
Mo1 Mo5 3.043(2) . ?
Mo2 O3 1.928(6) . ?
Mo2 O2 1.940(5) . ?
Mo2 O17 2.026(6) . ?
Mo2 O1 2.037(6) . ?
Mo2 O8 2.150(5) . ?
Mo2 N2 2.240(8) . ?
Mo2 Mo2 2.522(2) 4_575 ?
Mo3 O6 1.686(6) . ?
Mo3 O5 1.925(5) . ?
Mo3 O8 1.977(5) . ?
Mo3 O4 2.052(6) . ?
Mo3 N3 2.225(8) . ?
Mo3 O13 2.342(5) . ?
Mo3 Mo4 2.6055(16) . ?
Mo4 O7 1.683(6) . ?
Mo4 O5 1.924(6) . ?
Mo4 O8 2.003(5) . ?
Mo4 O9 2.033(6) . ?
Mo4 N4 2.218(7) . ?
Mo4 O16 2.243(6) . ?
Mo5 O19 1.684(8) . ?
Mo5 O13 1.961(5) . ?
Mo5 O13 1.961(5) 4_575 ?
Mo5 O4 2.019(5) 4_575 ?
Mo5 O4 2.019(5) . ?
Mo6 O20 1.693(6) . ?
Mo6 O16 1.828(6) . ?
Mo6 O11 1.861(6) . ?
Mo6 O13 2.003(5) . ?
Mo6 O12 2.146(5) . ?
Mo6 O14 2.222(4) . ?
Mo7 O10 1.689(6) . ?
Mo7 O17 1.814(6) . ?
Mo7 O9 1.856(6) . ?
Mo7 O15 1.865(6) . ?
Mo7 N5 2.373(8) . ?
Mo8 O18 1.659(8) . ?
Mo8 O15 1.963(6) 4_575 ?
Mo8 O15 1.963(6) . ?
Mo8 O11 2.001(6) . ?
Mo8 O11 2.001(6) 4_575 ?
Mo8 O14 2.272(7) . ?
O1 Mo2 2.037(6) 4_575 ?
O3 Mo2 1.928(6) 4_575 ?
O12 C24 1.62(4) . ?
O12 Mo6 2.146(5) 4_575 ?
O14 Mo6 2.222(4) 4_575 ?
O21 O21 1.24(4) 4_575 ?
O21 C25 1.68(10) . ?
O22 O23 1.47(5) . ?
N1 C1 1.318(10) . ?
N1 C1 1.318(10) 4_575 ?
N2 C4 1.32(2) . ?
N2 C8 1.373(12) . ?
N3 C9 1.359(11) . ?
N3 C13 1.368(12) . ?
N4 C18 1.347(13) . ?
N4 C14 1.376(12) . ?
N5 C23 1.316(16) . ?
N5 C19 1.342(14) . ?
C1 C2 1.372(13) . ?
C2 C3 1.368(14) . ?
C3 C2 1.368(14) 4_575 ?
C4 C5 1.38(2) . ?
C5 C6 1.34(3) . ?
C6 C7 1.35(2) . ?
C7 C8 1.380(17) . ?
C9 C10 1.395(15) . ?
C10 C11 1.368(19) . ?
C11 C12 1.379(18) . ?
C12 C13 1.397(15) . ?
C14 C15 1.364(13) . ?
C15 C16 1.352(16) . ?
C16 C17 1.407(17) . ?
C17 C18 1.3431 . ?
C19 C20 1.379(15) . ?
C20 C21 1.34(2) . ?
C21 C22 1.35(2) . ?
C22 C23 1.43(2) . ?
C24 C25 1.31(7) . ?
C25 O21 1.68(10) 4_575 ?

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
O2 Mo1 O2 98.5(4) 4_575 . ?
O2 Mo1 O1 100.5(2) 4_575 . ?
O2 Mo1 O1 100.5(2) . . ?
O2 Mo1 O4 166.3(2) 4_575 . ?
O2 Mo1 O4 93.6(2) . . ?
O1 Mo1 O4 83.6(2) . . ?
O2 Mo1 O4 93.6(2) 4_575 4_575 ?
O2 Mo1 O4 166.3(2) . 4_575 ?
O1 Mo1 O4 83.6(2) . 4_575 ?
O4 Mo1 O4 73.6(3) . 4_575 ?
O2 Mo1 N1 85.8(2) 4_575 . ?
O2 Mo1 N1 85.8(2) . . ?
O1 Mo1 N1 170.3(3) . . ?
O4 Mo1 N1 88.6(2) . . ?
O4 Mo1 N1 88.6(2) 4_575 . ?
O2 Mo1 Mo2 49.71(16) 4_575 4_575 ?
O2 Mo1 Mo2 96.45(18) . 4_575 ?
O1 Mo1 Mo2 51.77(17) . 4_575 ?
O4 Mo1 Mo2 135.27(14) . 4_575 ?
O4 Mo1 Mo2 96.30(15) 4_575 4_575 ?
N1 Mo1 Mo2 135.42(19) . 4_575 ?
O2 Mo1 Mo2 96.45(18) 4_575 . ?
O2 Mo1 Mo2 49.71(16) . . ?
O1 Mo1 Mo2 51.77(17) . . ?
O4 Mo1 Mo2 96.30(15) . . ?
O4 Mo1 Mo2 135.27(14) 4_575 . ?
N1 Mo1 Mo2 135.42(19) . . ?
Mo2 Mo1 Mo2 60.15(6) 4_575 . ?
O2 Mo1 Mo5 129.63(18) 4_575 . ?
O2 Mo1 Mo5 129.63(18) . . ?
O1 Mo1 Mo5 61.5(2) . . ?
O4 Mo1 Mo5 41.41(14) . . ?
O4 Mo1 Mo5 41.41(14) 4_575 . ?
N1 Mo1 Mo5 108.8(3) . . ?
Mo2 Mo1 Mo5 103.66(5) 4_575 . ?
Mo2 Mo1 Mo5 103.66(5) . . ?
O3 Mo2 O2 95.7(3) . . ?
O3 Mo2 O17 95.8(3) . . ?
O2 Mo2 O17 165.1(3) . . ?
O3 Mo2 O1 100.3(2) . . ?
O2 Mo2 O1 99.9(3) . . ?
O17 Mo2 O1 87.5(3) . . ?
O3 Mo2 O8 172.9(2) . . ?
O2 Mo2 O8 85.4(2) . . ?
O17 Mo2 O8 82.1(2) . . ?
O1 Mo2 O8 86.4(2) . . ?
O3 Mo2 N2 84.6(3) . . ?
O2 Mo2 N2 81.2(3) . . ?
O17 Mo2 N2 90.4(3) . . ?
O1 Mo2 N2 174.9(2) . . ?
O8 Mo2 N2 88.7(3) . . ?
O3 Mo2 Mo1 94.1(2) . . ?
O2 Mo2 Mo1 48.66(17) . . ?
O17 Mo2 Mo1 139.60(17) . . ?
O1 Mo2 Mo1 52.21(19) . . ?
O8 Mo2 Mo1 91.92(14) . . ?
N2 Mo2 Mo1 129.5(2) . . ?
O3 Mo2 Mo2 49.17(16) . 4_575 ?
O2 Mo2 Mo2 95.48(18) . 4_575 ?
O17 Mo2 Mo2 99.24(17) . 4_575 ?
O1 Mo2 Mo2 51.75(14) . 4_575 ?
O8 Mo2 Mo2 137.76(14) . 4_575 ?
N2 Mo2 Mo2 133.3(2) . 4_575 ?
Mo1 Mo2 Mo2 59.93(3) . 4_575 ?
O6 Mo3 O5 105.6(3) . . ?
O6 Mo3 O8 104.4(3) . . ?
O5 Mo3 O8 95.2(2) . . ?
O6 Mo3 O4 99.2(3) . . ?
O5 Mo3 O4 152.8(2) . . ?
O8 Mo3 O4 89.4(2) . . ?
O6 Mo3 N3 88.9(3) . . ?
O5 Mo3 N3 85.1(3) . . ?
O8 Mo3 N3 166.0(2) . . ?
O4 Mo3 N3 84.2(2) . . ?
O6 Mo3 O13 164.3(3) . . ?
O5 Mo3 O13 81.9(2) . . ?
O8 Mo3 O13 88.3(2) . . ?
O4 Mo3 O13 71.41(19) . . ?
N3 Mo3 O13 77.8(2) . . ?
O6 Mo3 Mo4 102.0(2) . . ?
O5 Mo3 Mo4 47.39(18) . . ?
O8 Mo3 Mo4 49.55(15) . . ?
O4 Mo3 Mo4 137.30(15) . . ?
N3 Mo3 Mo4 132.5(2) . . ?
O13 Mo3 Mo4 93.28(14) . . ?
O7 Mo4 O5 104.4(3) . . ?
O7 Mo4 O8 104.3(3) . . ?
O5 Mo4 O8 94.4(2) . . ?
O7 Mo4 O9 99.2(3) . . ?
O5 Mo4 O9 153.5(2) . . ?
O8 Mo4 O9 91.4(2) . . ?
O7 Mo4 N4 88.5(3) . . ?
O5 Mo4 N4 84.3(3) . . ?
O8 Mo4 N4 167.0(3) . . ?
O9 Mo4 N4 84.4(3) . . ?
O7 Mo4 O16 169.5(3) . . ?
O5 Mo4 O16 81.9(2) . . ?
O8 Mo4 O16 83.3(2) . . ?
O9 Mo4 O16 73.1(2) . . ?
N4 Mo4 O16 83.7(3) . . ?
O7 Mo4 Mo3 100.9(2) . . ?
O5 Mo4 Mo3 47.42(16) . . ?
O8 Mo4 Mo3 48.68(15) . . ?
O9 Mo4 Mo3 138.64(17) . . ?
N4 Mo4 Mo3 131.7(2) . . ?
O16 Mo4 Mo3 89.54(15) . . ?
O19 Mo5 O13 105.5(2) . . ?
O19 Mo5 O13 105.5(2) . 4_575 ?
O13 Mo5 O13 101.3(3) . 4_575 ?
O19 Mo5 O4 108.5(3) . 4_575 ?
O13 Mo5 O4 144.0(2) . 4_575 ?
O13 Mo5 O4 80.6(2) 4_575 4_575 ?
O19 Mo5 O4 108.5(3) . . ?
O13 Mo5 O4 80.6(2) . . ?
O13 Mo5 O4 144.0(2) 4_575 . ?
O4 Mo5 O4 77.9(3) 4_575 . ?
O19 Mo5 Mo1 136.3(3) . . ?
O13 Mo5 Mo1 101.74(15) . . ?
O13 Mo5 Mo1 101.74(15) 4_575 . ?
O4 Mo5 Mo1 43.91(16) 4_575 . ?
O4 Mo5 Mo1 43.91(16) . . ?
O20 Mo6 O16 106.3(3) . . ?
O20 Mo6 O11 100.7(3) . . ?
O16 Mo6 O11 95.2(2) . . ?
O20 Mo6 O13 98.5(2) . . ?
O16 Mo6 O13 90.6(2) . . ?
O11 Mo6 O13 157.4(2) . . ?
O20 Mo6 O12 92.9(3) . . ?
O16 Mo6 O12 160.2(3) . . ?
O11 Mo6 O12 85.7(3) . . ?
O13 Mo6 O12 81.6(3) . . ?
O20 Mo6 O14 162.8(3) . . ?
O16 Mo6 O14 90.8(2) . . ?
O11 Mo6 O14 76.4(3) . . ?
O13 Mo6 O14 81.8(2) . . ?
O12 Mo6 O14 70.1(2) . . ?
O10 Mo7 O17 102.7(3) . . ?
O10 Mo7 O9 103.4(3) . . ?
O17 Mo7 O9 94.9(3) . . ?
O10 Mo7 O15 103.4(3) . . ?
O17 Mo7 O15 98.8(3) . . ?
O9 Mo7 O15 146.3(3) . . ?
O10 Mo7 N5 84.5(3) . . ?
O17 Mo7 N5 172.6(3) . . ?
O9 Mo7 N5 81.8(3) . . ?
O15 Mo7 N5 80.8(3) . . ?
O18 Mo8 O15 103.9(3) . 4_575 ?
O18 Mo8 O15 103.9(3) . . ?
O15 Mo8 O15 87.5(3) 4_575 . ?
O18 Mo8 O11 100.1(3) . . ?
O15 Mo8 O11 156.0(2) 4_575 . ?
O15 Mo8 O11 88.5(2) . . ?
O18 Mo8 O11 100.1(3) . 4_575 ?
O15 Mo8 O11 88.5(2) 4_575 4_575 ?
O15 Mo8 O11 156.0(2) . 4_575 ?
O11 Mo8 O11 85.6(3) . 4_575 ?
O18 Mo8 O14 169.8(4) . . ?
O15 Mo8 O14 83.3(2) 4_575 . ?
O15 Mo8 O14 83.3(2) . . ?
O11 Mo8 O14 72.7(2) . . ?
O11 Mo8 O14 72.7(2) 4_575 . ?
Mo2 O1 Mo2 76.5(3) 4_575 . ?
Mo2 O1 Mo1 76.0(2) 4_575 . ?
Mo2 O1 Mo1 76.0(2) . . ?
Mo1 O2 Mo2 81.6(2) . . ?
Mo2 O3 Mo2 81.7(3) . 4_575 ?
Mo5 O4 Mo3 106.8(2) . . ?
Mo5 O4 Mo1 94.7(2) . . ?
Mo3 O4 Mo1 128.1(3) . . ?
Mo4 O5 Mo3 85.2(2) . . ?
Mo3 O8 Mo4 81.8(2) . . ?
Mo3 O8 Mo2 133.2(3) . . ?
Mo4 O8 Mo2 143.6(3) . . ?
Mo7 O9 Mo4 121.6(3) . . ?
Mo6 O11 Mo8 115.9(3) . . ?
C24 O12 Mo6 122.0(4) . 4_575 ?
C24 O12 Mo6 122.0(4) . . ?
Mo6 O12 Mo6 112.6(4) 4_575 . ?
Mo5 O13 Mo6 136.7(3) . . ?
Mo5 O13 Mo3 98.4(2) . . ?
Mo6 O13 Mo3 123.0(2) . . ?
Mo6 O14 Mo6 106.9(3) . 4_575 ?
Mo6 O14 Mo8 93.5(2) . . ?
Mo6 O14 Mo8 93.5(2) 4_575 . ?
Mo7 O15 Mo8 154.9(3) . . ?
Mo6 O16 Mo4 133.2(3) . . ?
Mo7 O17 Mo2 150.4(4) . . ?
O21 O21 C25 68.3(17) 4_575 . ?
C1 N1 C1 117.0(11) . 4_575 ?
C1 N1 Mo1 121.5(5) . . ?
C1 N1 Mo1 121.5(5) 4_575 . ?
C4 N2 C8 116.7(9) . . ?
C4 N2 Mo2 124.4(8) . . ?
C8 N2 Mo2 118.4(6) . . ?
C9 N3 C13 120.4(8) . . ?
C9 N3 Mo3 118.3(6) . . ?
C13 N3 Mo3 121.2(7) . . ?
C18 N4 C14 118.8(8) . . ?
C18 N4 Mo4 119.0(7) . . ?
C14 N4 Mo4 122.3(6) . . ?
C23 N5 C19 118.9(11) . . ?
C23 N5 Mo7 117.0(9) . . ?
C19 N5 Mo7 124.1(7) . . ?
N1 C1 C2 123.3(10) . . ?
C3 C2 C1 119.4(12) . . ?
C2 C3 C2 117.3(14) . 4_575 ?
N2 C4 C5 123.7(16) . . ?
C6 C5 C4 118(2) . . ?
C5 C6 C7 121(2) . . ?
C6 C7 C8 119.1(15) . . ?
N2 C8 C7 121.3(11) . . ?
N3 C9 C10 120.8(9) . . ?
C11 C10 C9 118.4(11) . . ?
C10 C11 C12 121.6(11) . . ?
C11 C12 C13 118.6(12) . . ?
N3 C13 C12 120.0(11) . . ?
C15 C14 N4 122.3(10) . . ?
C16 C15 C14 120.8(11) . . ?
C15 C16 C17 114.6(10) . . ?
C18 C17 C16 125.5(7) . . ?
C17 C18 N4 118.0(6) . . ?
N5 C19 C20 122.3(12) . . ?
C21 C20 C19 119.0(13) . . ?
C20 C21 C22 120.3(14) . . ?
C21 C22 C23 118.3(16) . . ?
N5 C23 C22 120.7(15) . . ?
C25 C24 O12 111(6) . . ?
C24 C25 O21 101(4) . . ?
C24 C25 O21 101(4) . 4_575 ?
O21 C25 O21 43(3) . 4_575 ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.152
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.298 0.750 0.628 296 101 ' '
2 0.702 0.250 0.372 296 98 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_4_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2102185'
loop_
_audit_author_name
_audit_author_address
'Zhihao Lu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H114 Mo14 N18 O76 W10 Zn'
_chemical_formula_weight         5911.02

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      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                   13.645(3)
_cell_length_b                   15.216(4)
_cell_length_c                   21.782(5)
_cell_angle_alpha                98.179(2)
_cell_angle_beta                 103.9550(10)
_cell_angle_gamma                110.613(2)
_cell_volume                     3977.4(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10806
_cell_measurement_theta_min      2.5175
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_F_000             2746
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    8.493
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            43430
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18101
_reflns_number_gt                14382
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?
_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)+(0.0600P)²+24.2018P] 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         18101
_refine_ls_number_parameters     815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_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
Zn Zn 0.000000 0.500000 0.500000 0.0288(4) Uani 1 2 d S . P . .
Mo1 Mo 0.14659(7) 0.47934(6) 0.18802(4) 0.02453(18) Uani 1 1 d . . . . .
Mo2 Mo 0.24619(7) 0.43227(6) 0.28206(4) 0.02523(19) Uani 1 1 d . . . . .
Mo3 Mo 0.24253(7) 0.36984(6) 0.16810(4) 0.02437(18) Uani 1 1 d . . . . .
Mo4 Mo -0.13012(7) 0.38058(6) 0.13922(4) 0.02321(18) Uani 1 1 d . . . . .
Mo5 Mo -0.22149(7) 0.26462(6) 0.19970(4) 0.02356(18) Uani 1 1 d . . . . .
Mo6 Mo -0.22658(7) 0.20275(6) 0.08562(4) 0.02247(18) Uani 1 1 d . . . . .
Mo7 Mo 0.01561(4) 0.33873(3) 0.35205(2) 0.02648(11) Uani 0.1667 1 d . . P . .
W7 W 0.01561(4) 0.33873(3) 0.35205(2) 0.02648(11) Uani 0.8333 1 d . . P . .
Mo8 Mo 0.15882(4) 0.20780(3) 0.33520(2) 0.02782(11) Uani 0.1667 1 d . . P . .
W8 W 0.15882(4) 0.20780(3) 0.33520(2) 0.02782(11) Uani 0.8333 1 d . . P . .
Mo9 Mo -0.12266(4) 0.10543(3) 0.28369(2) 0.02767(11) Uani 0.1667 1 d . . P . .
W9 W -0.12266(4) 0.10543(3) 0.28369(2) 0.02767(11) Uani 0.8333 1 d . . P . .
Mo10 Mo 0.15618(4) 0.11268(3) 0.16768(2) 0.02615(11) Uani 0.1667 1 d . . P . .
W10 W 0.15618(4) 0.11268(3) 0.16768(2) 0.02615(11) Uani 0.8333 1 d . . P . .
Mo11 Mo -0.13476(4) 0.00929(3) 0.11477(2) 0.02596(11) Uani 0.1667 1 d . . P . .
W11 W -0.13476(4) 0.00929(3) 0.11477(2) 0.02596(11) Uani 0.8333 1 d . . P . .
Mo12 Mo 0.00511(4) 0.16478(3) 0.03935(2) 0.02516(11) Uani 0.1667 1 d . . P . .
W12 W 0.00511(4) 0.16478(3) 0.03935(2) 0.02516(11) Uani 0.8333 1 d . . P . .
O1 O 0.0133(6) 0.4096(5) 0.4222(4) 0.0306(16) Uani 1 1 d . . . . .
O2 O 0.0100(5) 0.4796(5) 0.2185(3) 0.0235(14) Uani 1 1 d . . . . .
O3 O 0.0065(5) 0.4142(5) 0.1028(3) 0.0252(15) Uani 1 1 d . . . . .
O4 O 0.1156(5) 0.3452(5) 0.2043(3) 0.0243(14) Uani 1 1 d . . . . .
O5 O 0.3622(8) 0.4354(6) 0.2470(4) 0.044(2) Uani 1 1 d . . . . .
O6 O 0.2454(6) 0.4834(5) 0.1378(4) 0.0297(16) Uani 1 1 d . . . . .
O7 O 0.2496(6) 0.5571(5) 0.2701(4) 0.0291(16) Uani 1 1 d . . . . .
O8 O -0.0947(5) 0.2698(5) 0.1666(3) 0.0229(14) Uani 1 1 d . . . . .
O9 O -0.2348(5) 0.3137(5) 0.0551(3) 0.0273(15) Uani 1 1 d . . . . .
O10 O -0.2299(6) 0.3864(5) 0.1869(4) 0.0297(16) Uani 1 1 d . . . . .
O11 O -0.3417(7) 0.1860(5) 0.1230(3) 0.0323(17) Uani 1 1 d . . . . .
O12 O -0.2157(6) 0.1475(5) 0.2332(4) 0.0273(15) Uani 1 1 d . . . . .
O13 O -0.2230(6) 0.0726(5) 0.0982(4) 0.0277(15) Uani 1 1 d . . . . .
O14 O -0.0861(6) 0.2105(5) 0.3558(4) 0.0308(16) Uani 1 1 d . . . . .
O15 O 0.0113(5) -0.0153(5) 0.1384(3) 0.0244(14) Uani 1 1 d . . . . .
O16 O 0.2413(7) 0.0529(6) 0.1674(4) 0.0376(18) Uani 1 1 d . . . . .
O17 O 0.0104(5) 0.1508(5) 0.1395(3) 0.0248(15) Uani 1 1 d . . . . .
O18 O 0.2416(6) 0.2386(5) 0.1796(4) 0.0278(15) Uani 1 1 d . . . . .
O19 O -0.1161(6) 0.0302(5) 0.2049(4) 0.0297(16) Uani 1 1 d . . . . .
O20 O 0.1166(5) 0.1045(5) 0.0691(3) 0.0252(15) Uani 1 1 d . . . . .
O21 O 0.1293(6) 0.4249(5) 0.3319(3) 0.0270(15) Uani 1 1 d . . . . .
O22 O 0.1266(6) 0.2874(5) 0.3946(3) 0.0257(15) Uani 1 1 d . . . . .
O23 O -0.0990(6) 0.0289(5) 0.0325(3) 0.0263(15) Uani 1 1 d . . . . .
O24 O 0.2476(6) 0.3143(5) 0.3143(3) 0.0262(15) Uani 1 1 d . . . . .
O25 O 0.1479(6) 0.1240(5) 0.2517(3) 0.0302(16) Uani 1 1 d . . . . .
O26 O 0.1195(6) 0.2828(5) 0.0784(4) 0.0276(15) Uani 1 1 d . . . . .
O27 O 0.0008(6) 0.1455(5) -0.0422(3) 0.0250(15) Uani 1 1 d . . . . .
O28 O -0.0985(5) 0.3420(5) 0.2896(3) 0.0257(15) Uani 1 1 d . . . . .
O29 O -0.1086(5) 0.2015(5) 0.0387(3) 0.0227(14) Uani 1 1 d . . . . .
O30 O 0.2500(7) 0.1765(6) 0.3879(4) 0.0404(19) Uani 1 1 d . . . . .
O31 O 0.0162(5) 0.2309(5) 0.2741(3) 0.0234(14) Uani 1 1 d . . . . .
O32 O 0.0189(6) 0.0989(5) 0.3279(4) 0.0331(17) Uani 1 1 d . . . . .
O33 O -0.2085(7) 0.0126(6) 0.3074(4) 0.0380(19) Uani 1 1 d . . . . .
O34 O -0.2200(6) -0.1102(5) 0.0860(4) 0.0314(16) Uani 1 1 d . . . . .
N1 N 0.1572(7) 0.6193(5) 0.1651(4) 0.036(2) Uani 1 1 d G . . . .
C1 C 0.1357(9) 0.6246(6) 0.1003(3) 0.075(5) Uani 1 1 d G . . . .
H1A H 0.112877 0.569064 0.067134 0.090 Uiso 1 1 calc R U . . .
C2 C 0.1483(11) 0.7128(7) 0.0851(4) 0.079(6) Uani 1 1 d G . . . .
H2A H 0.133897 0.716310 0.041797 0.094 Uiso 1 1 calc R U . . .
C3 C 0.1823(10) 0.7957(5) 0.1347(6) 0.079(6) Uani 1 1 d G . . . .
H3A H 0.190768 0.854732 0.124561 0.095 Uiso 1 1 calc R U . . .
C4 C 0.2038(12) 0.7904(5) 0.1995(5) 0.117(10) Uani 1 1 d G . . . .
H4A H 0.226620 0.845909 0.232662 0.140 Uiso 1 1 calc R U . . .
C5 C 0.1912(10) 0.7022(6) 0.2147(3) 0.091(7) Uani 1 1 d G . . . .
H5A H 0.205600 0.698664 0.258000 0.110 Uiso 1 1 calc R U . . .
N2 N 0.3738(6) 0.5227(5) 0.3772(3) 0.040(2) Uani 1 1 d G . . . .
C6 C 0.4570(7) 0.6080(6) 0.3774(4) 0.055(4) Uani 1 1 d G . . . .
H6A H 0.466464 0.620452 0.338120 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5261(7) 0.6746(5) 0.4361(5) 0.079(6) Uani 1 1 d G . . . .
H7A H 0.581728 0.731698 0.436253 0.095 Uiso 1 1 calc R U . . .
C8 C 0.5119(8) 0.6560(7) 0.4948(4) 0.081(6) Uani 1 1 d G . . . .
H8A H 0.558127 0.700614 0.534118 0.097 Uiso 1 1 calc R U . . .
C9 C 0.4287(9) 0.5707(8) 0.4946(3) 0.073(5) Uani 1 1 d G . . . .
H9A H 0.419262 0.558284 0.533853 0.088 Uiso 1 1 calc R U . . .
C10 C 0.3597(7) 0.5041(6) 0.4358(4) 0.050(3) Uani 1 1 d G . . . .
H10A H 0.303997 0.447036 0.435721 0.060 Uiso 1 1 calc R U . . .
N3 N 0.3676(5) 0.3709(5) 0.1191(4) 0.037(2) Uani 1 1 d G . . . .
C11 C 0.3464(5) 0.2899(5) 0.0711(4) 0.046(3) Uani 1 1 d G . . . .
H11A H 0.278720 0.237182 0.058189 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4263(7) 0.2878(6) 0.0423(5) 0.061(4) Uani 1 1 d G . . . .
H12A H 0.412147 0.233574 0.010198 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5275(7) 0.3666(7) 0.0615(5) 0.073(5) Uani 1 1 d G . . . .
H13A H 0.580982 0.365173 0.042307 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5487(5) 0.4476(6) 0.1095(5) 0.072(5) Uani 1 1 d G . . . .
H14A H 0.616391 0.500381 0.122408 0.087 Uiso 1 1 calc R U . . .
C15 C 0.4688(6) 0.4498(5) 0.1383(4) 0.052(3) Uani 1 1 d G . . . .
H15A H 0.482965 0.503991 0.170399 0.062 Uiso 1 1 calc R U . . .
N7 N 0.1282(6) 0.4702(6) 0.5669(3) 0.037(2) Uani 1 1 d G . . . .
C31 C 0.1806(9) 0.4165(9) 0.5425(3) 0.091(7) Uani 1 1 d G . . . .
H31A H 0.161451 0.392159 0.497641 0.110 Uiso 1 1 calc R U . . .
C32 C 0.2616(11) 0.3992(11) 0.5851(5) 0.152(14) Uani 1 1 d G . . . .
H32A H 0.296626 0.363228 0.568744 0.182 Uiso 1 1 calc R U . . .
C33 C 0.2902(9) 0.4355(10) 0.6521(5) 0.086(6) Uani 1 1 d G . . . .
H33A H 0.344353 0.423910 0.680581 0.103 Uiso 1 1 calc R U . . .
C34 C 0.2378(8) 0.4892(8) 0.6765(3) 0.063(4) Uani 1 1 d G . . . .
H34A H 0.256905 0.513524 0.721316 0.075 Uiso 1 1 calc R U . . .
C35 C 0.1568(8) 0.5065(7) 0.6339(4) 0.057(4) Uani 1 1 d G . . . .
H35A H 0.121730 0.542456 0.650214 0.068 Uiso 1 1 calc R U . . .
N8 N -0.1239(6) 0.3736(5) 0.5157(4) 0.036(2) Uani 1 1 d G . . . .
C36 C -0.1741(8) 0.3867(5) 0.5626(4) 0.070(5) Uani 1 1 d G . . . .
H36A H -0.156459 0.448828 0.586769 0.084 Uiso 1 1 calc R U . . .
C37 C -0.2508(9) 0.3069(7) 0.5735(5) 0.070(5) Uani 1 1 d G . . . .
H37A H -0.284430 0.315664 0.604954 0.084 Uiso 1 1 calc R U . . .
C38 C -0.2772(9) 0.2141(6) 0.5375(6) 0.082(6) Uani 1 1 d G . . . .
H38A H -0.328520 0.160683 0.544776 0.099 Uiso 1 1 calc R U . . .
C39 C -0.2270(9) 0.2010(4) 0.4905(5) 0.079(6) Uani 1 1 d G . . . .
H39A H -0.244641 0.138865 0.466412 0.095 Uiso 1 1 calc R U . . .
C40 C -0.1503(8) 0.2808(5) 0.4796(4) 0.057(4) Uani 1 1 d G . . . .
H40A H -0.116669 0.272029 0.448226 0.069 Uiso 1 1 calc R U . . .
N4 N -0.1457(6) 0.5110(5) 0.1122(4) 0.031(2) Uani 1 1 d G . . . .
C16 C -0.1697(8) 0.5140(6) 0.0469(3) 0.060(4) Uani 1 1 d G . . . .
H16A H -0.176812 0.462258 0.015222 0.072 Uiso 1 1 calc R U . . .
C17 C -0.1829(9) 0.5943(7) 0.0291(4) 0.072(5) Uani 1 1 d G . . . .
H17A H -0.198895 0.596259 -0.014526 0.086 Uiso 1 1 calc R U . . .
C18 C -0.1722(9) 0.6716(6) 0.0765(6) 0.066(5) Uani 1 1 d G . . . .
H18A H -0.181059 0.725292 0.064589 0.079 Uiso 1 1 calc R U . . .
C19 C -0.1483(10) 0.6686(5) 0.1417(5) 0.082(6) Uani 1 1 d G . . . .
H19A H -0.141139 0.720326 0.173453 0.098 Uiso 1 1 calc R U . . .
C20 C -0.1351(8) 0.5883(6) 0.1596(3) 0.064(4) Uani 1 1 d G . . . .
H20A H -0.119056 0.586326 0.203203 0.077 Uiso 1 1 calc R U . . .
N5 N -0.3442(5) 0.2594(5) 0.2511(3) 0.0293(19) Uani 1 1 d G . . . .
C21 C -0.3231(6) 0.2525(7) 0.3155(3) 0.053(4) Uani 1 1 d G . . . .
H21A H -0.260861 0.242924 0.335900 0.063 Uiso 1 1 calc R U . . .
C22 C -0.3952(8) 0.2601(9) 0.3495(3) 0.068(5) Uani 1 1 d G . . . .
H22A H -0.381065 0.255518 0.392587 0.082 Uiso 1 1 calc R U . . .
C23 C -0.4882(7) 0.2745(9) 0.3190(4) 0.070(5) Uani 1 1 d G . . . .
H23A H -0.536431 0.279499 0.341702 0.084 Uiso 1 1 calc R U . . .
C24 C -0.5093(6) 0.2813(8) 0.2545(4) 0.057(4) Uani 1 1 d G . . . .
H24A H -0.571594 0.290886 0.234130 0.069 Uiso 1 1 calc R U . . .
C25 C -0.4373(6) 0.2737(6) 0.2206(3) 0.044(3) Uani 1 1 d G . . . .
H25A H -0.451391 0.278293 0.177441 0.053 Uiso 1 1 calc R U . . .
N6 N -0.3547(4) 0.1153(5) -0.0066(3) 0.0287(19) Uani 1 1 d G . . . .
C26 C -0.4512(5) 0.1306(5) -0.0234(4) 0.044(3) Uani 1 1 d G . . . .
H26A H -0.460745 0.176772 0.004702 0.053 Uiso 1 1 calc R U . . .
C27 C -0.5336(5) 0.0770(6) -0.0822(4) 0.049(3) Uani 1 1 d G . . . .
H27A H -0.598177 0.087299 -0.093465 0.059 Uiso 1 1 calc R U . . .
C28 C -0.5194(5) 0.0081(6) -0.1243(3) 0.048(3) Uani 1 1 d G . . . .
H28A H -0.574466 -0.027775 -0.163630 0.058 Uiso 1 1 calc R U . . .
C29 C -0.4228(6) -0.0072(5) -0.1075(3) 0.052(3) Uani 1 1 d G . . . .
H29A H -0.413323 -0.053378 -0.135629 0.063 Uiso 1 1 calc R U . . .
C30 C -0.3405(5) 0.0464(5) -0.0487(3) 0.037(3) Uani 1 1 d G . . . .
H30A H -0.275889 0.036095 -0.037462 0.044 Uiso 1 1 calc R U . . .
N9 N -0.439(2) -0.0076(16) 0.7110(10) 0.205(15) Uani 1 1 d G . . . .
C42 C -0.3953(16) -0.0265(14) 0.6615(17) 0.173(19) Uani 1 1 d G . . . .
H42A H -0.343705 -0.053892 0.667916 0.208 Uiso 1 1 calc R U . . .
C43 C -0.429(3) -0.0043(18) 0.6023(13) 0.170(19) Uani 1 1 d G . . . .
H43A H -0.400169 -0.016946 0.569207 0.204 Uiso 1 1 calc R U . . .
C41 C -0.506(3) 0.0367(18) 0.5927(11) 0.20(2) Uani 1 1 d G . . . .
H41A H -0.528814 0.051487 0.553145 0.234 Uiso 1 1 calc R U . . .
C44 C -0.5494(19) 0.0555(18) 0.6422(19) 0.22(2) Uani 1 1 d G . . . .
H44A H -0.600996 0.082974 0.635792 0.268 Uiso 1 1 calc R U . . .
C45 C -0.516(2) 0.0334(19) 0.7014(15) 0.20(2) Uani 1 1 d G . . . .
H45A H -0.544532 0.046028 0.734501 0.239 Uiso 1 1 calc R U . . .
O1W O 0.022(2) 0.928(2) 0.3261(15) 0.226(12) Uiso 1 1 d . . . . .
O2W O 0.013(3) 0.776(3) 0.3492(18) 0.286(16) Uiso 1 1 d . . . . .
O3W O 0.625(2) 0.759(2) 0.1770(14) 0.218(11) Uiso 1 1 d . . . . .
O4W O 0.500(2) 0.699(2) 0.2246(14) 0.212(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O1 2.112(7) . ?
Zn O1 2.112(7) 2_566 ?
Zn N8 2.202(6) 2_566 ?
Zn N8 2.202(6) . ?
Zn N7 2.215(6) . ?
Zn N7 2.215(6) 2_566 ?
Mo1 O7 1.895(7) . ?
Mo1 O6 1.921(7) . ?
Mo1 O4 2.034(7) . ?
Mo1 O3 2.125(7) . ?
Mo1 O2 2.126(6) . ?
Mo1 N1 2.219(6) . ?
Mo1 Mo3 2.5064(12) . ?
Mo1 Mo2 2.5131(13) . ?
Mo2 O5 1.905(8) . ?
Mo2 O7 1.940(7) . ?
Mo2 O4 2.010(7) . ?
Mo2 O24 2.023(7) . ?
Mo2 O21 2.116(7) . ?
Mo2 N2 2.232(6) . ?
Mo2 Mo3 2.5106(14) . ?
Mo3 O5 1.904(9) . ?
Mo3 O6 1.927(7) . ?
Mo3 O4 2.012(7) . ?
Mo3 O18 2.044(7) . ?
Mo3 O26 2.123(7) . ?
Mo3 N3 2.218(5) . ?
Mo4 O9 1.902(7) . ?
Mo4 O10 1.919(7) . ?
Mo4 O8 2.038(7) . ?
Mo4 O3 2.127(7) . ?
Mo4 O2 2.132(7) . ?
Mo4 N4 2.214(5) . ?
Mo4 Mo6 2.5039(13) . ?
Mo4 Mo5 2.5114(13) . ?
Mo5 O11 1.908(7) . ?
Mo5 O10 1.951(7) . ?
Mo5 O8 2.011(6) . ?
Mo5 O12 2.038(7) . ?
Mo5 O28 2.099(7) . ?
Mo5 N5 2.213(5) . ?
Mo5 Mo6 2.5040(13) . ?
Mo6 O11 1.894(8) . ?
Mo6 O9 1.929(7) . ?
Mo6 O8 2.014(7) . ?
Mo6 O13 2.052(7) . ?
Mo6 O29 2.110(6) . ?
Mo6 N6 2.185(5) . ?
Mo7 O1 1.754(7) . ?
Mo7 O28 1.824(7) . ?
Mo7 O21 1.838(7) . ?
Mo7 O14 1.984(7) . ?
Mo7 O22 2.031(6) . ?
Mo7 O31 2.191(6) . ?
Mo8 O30 1.726(8) . ?
Mo8 O24 1.843(7) . ?
Mo8 O22 1.881(7) . ?
Mo8 O32 1.992(8) . ?
Mo8 O25 2.007(7) . ?
Mo8 O31 2.247(6) . ?
Mo9 O33 1.723(7) . ?
Mo9 O12 1.826(7) . ?
Mo9 O14 1.902(7) . ?
Mo9 O19 1.963(7) . ?
Mo9 O32 1.983(7) . ?
Mo9 O31 2.244(7) . ?
Mo10 O16 1.710(7) . ?
Mo10 O18 1.799(7) . ?
Mo10 O25 1.849(7) . ?
Mo10 O20 2.057(7) . ?
Mo10 O15 2.106(7) . ?
Mo10 O17 2.235(6) . ?
Mo11 O34 1.699(7) . ?
Mo11 O13 1.794(7) . ?
Mo11 O19 1.882(7) . ?
Mo11 O23 2.003(7) . ?
Mo11 O15 2.112(6) . ?
Mo11 O17 2.237(7) . ?
Mo12 O27 1.741(7) . ?
Mo12 O29 1.822(6) . ?
Mo12 O26 1.827(7) . ?
Mo12 O23 2.014(7) . ?
Mo12 O20 2.062(6) . ?
Mo12 O17 2.208(7) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1A 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
N3 C11 1.3900 . ?
N3 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
N7 C31 1.3900 . ?
N7 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
N8 C36 1.3900 . ?
N8 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
N4 C16 1.3900 . ?
N4 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
N5 C21 1.3900 . ?
N5 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
N6 C26 1.3900 . ?
N6 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
N9 C42 1.3900 . ?
N9 C45 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9300 . ?
C43 C41 1.3900 . ?
C43 H43A 0.9300 . ?
C41 C44 1.3900 . ?
C41 H41A 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?

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
O1 Zn O1 180.0 . 2_566 ?
O1 Zn N8 89.5(3) . 2_566 ?
O1 Zn N8 90.5(3) 2_566 2_566 ?
O1 Zn N8 90.5(3) . . ?
O1 Zn N8 89.5(3) 2_566 . ?
N8 Zn N8 180.0 2_566 . ?
O1 Zn N7 87.8(3) . . ?
O1 Zn N7 92.2(3) 2_566 . ?
N8 Zn N7 92.3(3) 2_566 . ?
N8 Zn N7 87.7(3) . . ?
O1 Zn N7 92.2(3) . 2_566 ?
O1 Zn N7 87.8(3) 2_566 2_566 ?
N8 Zn N7 87.7(3) 2_566 2_566 ?
N8 Zn N7 92.3(3) . 2_566 ?
N7 Zn N7 180.0 . 2_566 ?
O7 Mo1 O6 99.8(3) . . ?
O7 Mo1 O4 100.0(3) . . ?
O6 Mo1 O4 99.6(3) . . ?
O7 Mo1 O3 164.3(3) . . ?
O6 Mo1 O3 91.9(3) . . ?
O4 Mo1 O3 88.2(3) . . ?
O7 Mo1 O2 92.7(3) . . ?
O6 Mo1 O2 163.5(3) . . ?
O4 Mo1 O2 88.7(3) . . ?
O3 Mo1 O2 74.0(3) . . ?
O7 Mo1 N1 85.0(3) . . ?
O6 Mo1 N1 84.7(3) . . ?
O4 Mo1 N1 172.7(3) . . ?
O3 Mo1 N1 85.7(3) . . ?
O2 Mo1 N1 85.7(3) . . ?
O7 Mo1 Mo3 96.6(2) . . ?
O6 Mo1 Mo3 49.4(2) . . ?
O4 Mo1 Mo3 51.31(19) . . ?
O3 Mo1 Mo3 98.91(18) . . ?
O2 Mo1 Mo3 139.93(19) . . ?
N1 Mo1 Mo3 133.8(2) . . ?
O7 Mo1 Mo2 49.8(2) . . ?
O6 Mo1 Mo2 96.9(2) . . ?
O4 Mo1 Mo2 51.15(19) . . ?
O3 Mo1 Mo2 139.26(19) . . ?
O2 Mo1 Mo2 99.44(19) . . ?
N1 Mo1 Mo2 134.6(2) . . ?
Mo3 Mo1 Mo2 60.02(4) . . ?
O5 Mo2 O7 95.9(3) . . ?
O5 Mo2 O4 99.5(3) . . ?
O7 Mo2 O4 99.3(3) . . ?
O5 Mo2 O24 90.9(3) . . ?
O7 Mo2 O24 168.0(3) . . ?
O4 Mo2 O24 89.4(3) . . ?
O5 Mo2 O21 172.4(3) . . ?
O7 Mo2 O21 88.8(3) . . ?
O4 Mo2 O21 85.6(3) . . ?
O24 Mo2 O21 83.6(3) . . ?
O5 Mo2 N2 88.6(3) . . ?
O7 Mo2 N2 82.7(3) . . ?
O4 Mo2 N2 171.4(3) . . ?
O24 Mo2 N2 87.5(3) . . ?
O21 Mo2 N2 86.1(3) . . ?
O5 Mo2 Mo3 48.7(3) . . ?
O7 Mo2 Mo3 95.3(2) . . ?
O4 Mo2 Mo3 51.40(19) . . ?
O24 Mo2 Mo3 96.6(2) . . ?
O21 Mo2 Mo3 136.9(2) . . ?
N2 Mo2 Mo3 137.0(2) . . ?
O5 Mo2 Mo1 93.6(2) . . ?
O7 Mo2 Mo1 48.3(2) . . ?
O4 Mo2 Mo1 52.02(19) . . ?
O24 Mo2 Mo1 141.3(2) . . ?
O21 Mo2 Mo1 93.9(2) . . ?
N2 Mo2 Mo1 131.0(2) . . ?
Mo3 Mo2 Mo1 59.86(4) . . ?
O5 Mo3 O6 96.8(3) . . ?
O5 Mo3 O4 99.5(3) . . ?
O6 Mo3 O4 100.2(3) . . ?
O5 Mo3 O18 91.0(3) . . ?
O6 Mo3 O18 166.9(3) . . ?
O4 Mo3 O18 88.7(3) . . ?
O5 Mo3 O26 172.0(3) . . ?
O6 Mo3 O26 88.9(3) . . ?
O4 Mo3 O26 84.9(3) . . ?
O18 Mo3 O26 82.4(3) . . ?
O5 Mo3 N3 87.0(3) . . ?
O6 Mo3 N3 85.9(3) . . ?
O4 Mo3 N3 170.4(3) . . ?
O18 Mo3 N3 84.1(3) . . ?
O26 Mo3 N3 87.8(3) . . ?
O5 Mo3 Mo1 93.9(2) . . ?
O6 Mo3 Mo1 49.3(2) . . ?
O4 Mo3 Mo1 52.13(19) . . ?
O18 Mo3 Mo1 140.8(2) . . ?
O26 Mo3 Mo1 94.07(18) . . ?
N3 Mo3 Mo1 134.9(2) . . ?
O5 Mo3 Mo2 48.8(2) . . ?
O6 Mo3 Mo2 96.8(2) . . ?
O4 Mo3 Mo2 51.3(2) . . ?
O18 Mo3 Mo2 96.2(2) . . ?
O26 Mo3 Mo2 136.21(18) . . ?
N3 Mo3 Mo2 135.8(2) . . ?
Mo1 Mo3 Mo2 60.12(3) . . ?
O9 Mo4 O10 98.9(3) . . ?
O9 Mo4 O8 100.1(3) . . ?
O10 Mo4 O8 100.3(3) . . ?
O9 Mo4 O3 93.3(3) . . ?
O10 Mo4 O3 164.0(3) . . ?
O8 Mo4 O3 87.7(3) . . ?
O9 Mo4 O2 164.3(3) . . ?
O10 Mo4 O2 92.3(3) . . ?
O8 Mo4 O2 88.6(3) . . ?
O3 Mo4 O2 73.8(3) . . ?
O9 Mo4 N4 84.3(3) . . ?
O10 Mo4 N4 84.8(3) . . ?
O8 Mo4 N4 172.7(3) . . ?
O3 Mo4 N4 86.2(3) . . ?
O2 Mo4 N4 85.9(3) . . ?
O9 Mo4 Mo6 49.7(2) . . ?
O10 Mo4 Mo6 96.6(2) . . ?
O8 Mo4 Mo6 51.40(19) . . ?
O3 Mo4 Mo6 99.13(19) . . ?
O2 Mo4 Mo6 139.97(18) . . ?
N4 Mo4 Mo6 133.7(2) . . ?
O9 Mo4 Mo5 96.5(2) . . ?
O10 Mo4 Mo5 50.1(2) . . ?
O8 Mo4 Mo5 51.17(18) . . ?
O3 Mo4 Mo5 138.73(18) . . ?
O2 Mo4 Mo5 99.16(19) . . ?
N4 Mo4 Mo5 134.6(2) . . ?
Mo6 Mo4 Mo5 59.90(4) . . ?
O11 Mo5 O10 94.7(3) . . ?
O11 Mo5 O8 99.7(3) . . ?
O10 Mo5 O8 100.1(3) . . ?
O11 Mo5 O12 92.8(3) . . ?
O10 Mo5 O12 167.1(3) . . ?
O8 Mo5 O12 89.0(3) . . ?
O11 Mo5 O28 173.9(3) . . ?
O10 Mo5 O28 88.7(3) . . ?
O8 Mo5 O28 84.6(3) . . ?
O12 Mo5 O28 82.9(3) . . ?
O11 Mo5 N5 87.8(3) . . ?
O10 Mo5 N5 84.1(3) . . ?
O8 Mo5 N5 171.0(3) . . ?
O12 Mo5 N5 85.6(3) . . ?
O28 Mo5 N5 87.5(3) . . ?
O11 Mo5 Mo6 48.6(2) . . ?
O10 Mo5 Mo6 95.8(2) . . ?
O8 Mo5 Mo6 51.59(19) . . ?
O12 Mo5 Mo6 97.1(2) . . ?
O28 Mo5 Mo6 136.16(19) . . ?
N5 Mo5 Mo6 136.33(19) . . ?
O11 Mo5 Mo4 92.8(2) . . ?
O10 Mo5 Mo4 49.0(2) . . ?
O8 Mo5 Mo4 52.17(19) . . ?
O12 Mo5 Mo4 141.11(19) . . ?
O28 Mo5 Mo4 93.3(2) . . ?
N5 Mo5 Mo4 133.02(19) . . ?
Mo6 Mo5 Mo4 59.90(4) . . ?
O11 Mo6 O9 95.0(3) . . ?
O11 Mo6 O8 100.0(3) . . ?
O9 Mo6 O8 100.0(3) . . ?
O11 Mo6 O13 91.6(3) . . ?
O9 Mo6 O13 168.1(3) . . ?
O8 Mo6 O13 88.5(3) . . ?
O11 Mo6 O29 172.4(3) . . ?
O9 Mo6 O29 90.2(3) . . ?
O8 Mo6 O29 84.3(3) . . ?
O13 Mo6 O29 82.3(3) . . ?
O11 Mo6 N6 87.0(3) . . ?
O9 Mo6 N6 86.0(3) . . ?
O8 Mo6 N6 170.3(2) . . ?
O13 Mo6 N6 84.5(3) . . ?
O29 Mo6 N6 88.0(2) . . ?
O11 Mo6 Mo4 93.4(2) . . ?
O9 Mo6 Mo4 48.7(2) . . ?
O8 Mo6 Mo4 52.28(19) . . ?
O13 Mo6 Mo4 140.8(2) . . ?
O29 Mo6 Mo4 94.16(18) . . ?
N6 Mo6 Mo4 134.60(19) . . ?
O11 Mo6 Mo5 49.0(2) . . ?
O9 Mo6 Mo5 96.0(2) . . ?
O8 Mo6 Mo5 51.46(19) . . ?
O13 Mo6 Mo5 95.8(2) . . ?
O29 Mo6 Mo5 135.76(18) . . ?
N6 Mo6 Mo5 136.01(17) . . ?
Mo4 Mo6 Mo5 60.20(3) . . ?
O1 Mo7 O28 101.2(3) . . ?
O1 Mo7 O21 102.0(3) . . ?
O28 Mo7 O21 97.9(3) . . ?
O1 Mo7 O14 98.4(3) . . ?
O28 Mo7 O14 88.3(3) . . ?
O21 Mo7 O14 157.0(3) . . ?
O1 Mo7 O22 99.4(3) . . ?
O28 Mo7 O22 157.6(3) . . ?
O21 Mo7 O22 86.3(3) . . ?
O14 Mo7 O22 79.9(3) . . ?
O1 Mo7 O31 170.0(3) . . ?
O28 Mo7 O31 84.6(3) . . ?
O21 Mo7 O31 85.0(3) . . ?
O14 Mo7 O31 73.5(3) . . ?
O22 Mo7 O31 73.8(3) . . ?
O30 Mo8 O24 104.3(4) . . ?
O30 Mo8 O22 101.0(3) . . ?
O24 Mo8 O22 91.2(3) . . ?
O30 Mo8 O32 98.8(4) . . ?
O24 Mo8 O32 156.4(3) . . ?
O22 Mo8 O32 88.5(3) . . ?
O30 Mo8 O25 97.7(3) . . ?
O24 Mo8 O25 89.1(3) . . ?
O22 Mo8 O25 160.7(3) . . ?
O32 Mo8 O25 83.7(3) . . ?
O30 Mo8 O31 169.1(3) . . ?
O24 Mo8 O31 86.1(3) . . ?
O22 Mo8 O31 75.3(3) . . ?
O32 Mo8 O31 71.1(3) . . ?
O25 Mo8 O31 85.5(3) . . ?
O33 Mo9 O12 104.3(4) . . ?
O33 Mo9 O14 99.6(4) . . ?
O12 Mo9 O14 90.3(3) . . ?
O33 Mo9 O19 99.5(3) . . ?
O12 Mo9 O19 90.2(3) . . ?
O14 Mo9 O19 160.2(3) . . ?
O33 Mo9 O32 98.0(4) . . ?
O12 Mo9 O32 157.8(3) . . ?
O14 Mo9 O32 86.9(3) . . ?
O19 Mo9 O32 85.2(3) . . ?
O33 Mo9 O31 167.4(3) . . ?
O12 Mo9 O31 86.8(3) . . ?
O14 Mo9 O31 73.8(3) . . ?
O19 Mo9 O31 86.5(3) . . ?
O32 Mo9 O31 71.3(3) . . ?
O16 Mo10 O18 105.8(3) . . ?
O16 Mo10 O25 102.5(4) . . ?
O18 Mo10 O25 95.7(3) . . ?
O16 Mo10 O20 94.9(3) . . ?
O18 Mo10 O20 86.7(3) . . ?
O25 Mo10 O20 161.1(3) . . ?
O16 Mo10 O15 94.3(3) . . ?
O18 Mo10 O15 158.3(3) . . ?
O25 Mo10 O15 88.0(3) . . ?
O20 Mo10 O15 83.2(3) . . ?
O16 Mo10 O17 161.3(3) . . ?
O18 Mo10 O17 87.5(3) . . ?
O25 Mo10 O17 89.0(3) . . ?
O20 Mo10 O17 72.3(3) . . ?
O15 Mo10 O17 71.2(2) . . ?
O34 Mo11 O13 105.1(3) . . ?
O34 Mo11 O19 102.4(3) . . ?
O13 Mo11 O19 95.5(3) . . ?
O34 Mo11 O23 97.1(3) . . ?
O13 Mo11 O23 88.5(3) . . ?
O19 Mo11 O23 158.3(3) . . ?
O34 Mo11 O15 94.7(3) . . ?
O13 Mo11 O15 159.5(3) . . ?
O19 Mo11 O15 85.5(3) . . ?
O23 Mo11 O15 83.5(3) . . ?
O34 Mo11 O17 162.6(3) . . ?
O13 Mo11 O17 88.5(3) . . ?
O19 Mo11 O17 86.8(3) . . ?
O23 Mo11 O17 72.0(3) . . ?
O15 Mo11 O17 71.0(2) . . ?
O27 Mo12 O29 103.1(3) . . ?
O27 Mo12 O26 103.8(3) . . ?
O29 Mo12 O26 98.6(3) . . ?
O27 Mo12 O23 96.1(3) . . ?
O29 Mo12 O23 87.7(3) . . ?
O26 Mo12 O23 157.0(3) . . ?
O27 Mo12 O20 96.0(3) . . ?
O29 Mo12 O20 158.1(3) . . ?
O26 Mo12 O20 86.8(3) . . ?
O23 Mo12 O20 79.8(3) . . ?
O27 Mo12 O17 165.0(3) . . ?
O29 Mo12 O17 86.4(3) . . ?
O26 Mo12 O17 85.9(3) . . ?
O23 Mo12 O17 72.4(3) . . ?
O20 Mo12 O17 72.8(3) . . ?
Mo7 O1 Zn 174.0(4) . . ?
Mo1 O2 Mo4 104.0(3) . . ?
Mo1 O3 Mo4 104.2(3) . . ?
Mo2 O4 Mo3 77.3(2) . . ?
Mo2 O4 Mo1 76.8(2) . . ?
Mo3 O4 Mo1 76.6(2) . . ?
Mo3 O5 Mo2 82.5(4) . . ?
Mo1 O6 Mo3 81.3(3) . . ?
Mo1 O7 Mo2 81.9(3) . . ?
Mo5 O8 Mo6 77.0(2) . . ?
Mo5 O8 Mo4 76.7(2) . . ?
Mo6 O8 Mo4 76.3(2) . . ?
Mo4 O9 Mo6 81.6(3) . . ?
Mo4 O10 Mo5 80.9(3) . . ?
Mo6 O11 Mo5 82.4(3) . . ?
Mo9 O12 Mo5 142.7(4) . . ?
Mo11 O13 Mo6 144.0(4) . . ?
Mo9 O14 Mo7 115.5(4) . . ?
Mo10 O15 Mo11 113.5(3) . . ?
Mo12 O17 Mo10 100.6(3) . . ?
Mo12 O17 Mo11 98.7(3) . . ?
Mo10 O17 Mo11 104.1(3) . . ?
Mo10 O18 Mo3 145.0(4) . . ?
Mo11 O19 Mo9 148.7(4) . . ?
Mo10 O20 Mo12 112.2(3) . . ?
Mo7 O21 Mo2 142.5(4) . . ?
Mo8 O22 Mo7 114.2(3) . . ?
Mo11 O23 Mo12 114.2(3) . . ?
Mo8 O24 Mo2 141.9(4) . . ?
Mo10 O25 Mo8 149.0(4) . . ?
Mo12 O26 Mo3 143.9(4) . . ?
Mo7 O28 Mo5 144.1(4) . . ?
Mo12 O29 Mo6 144.2(4) . . ?
Mo7 O31 Mo9 95.6(3) . . ?
Mo7 O31 Mo8 95.5(3) . . ?
Mo9 O31 Mo8 98.9(3) . . ?
Mo9 O32 Mo8 118.3(4) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Mo1 119.0(4) . . ?
C5 N1 Mo1 120.9(4) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1A 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N1 C5 H5A 120.0 . . ?
C6 N2 C10 120.0 . . ?
C6 N2 Mo2 118.3(4) . . ?
C10 N2 Mo2 120.6(4) . . ?
C7 C6 N2 120.0 . . ?
C7 C6 H6A 120.0 . . ?
N2 C6 H6A 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 N2 120.0 . . ?
C9 C10 H10A 120.0 . . ?
N2 C10 H10A 120.0 . . ?
C11 N3 C15 120.0 . . ?
C11 N3 Mo3 119.4(4) . . ?
C15 N3 Mo3 120.5(4) . . ?
C12 C11 N3 120.0 . . ?
C12 C11 H11A 120.0 . . ?
N3 C11 H11A 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 N3 120.0 . . ?
C14 C15 H15A 120.0 . . ?
N3 C15 H15A 120.0 . . ?
C31 N7 C35 120.0 . . ?
C31 N7 Zn 120.7(4) . . ?
C35 N7 Zn 119.3(4) . . ?
N7 C31 C32 120.0 . . ?
N7 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 N7 120.0 . . ?
C34 C35 H35A 120.0 . . ?
N7 C35 H35A 120.0 . . ?
C36 N8 C40 120.0 . . ?
C36 N8 Zn 119.9(4) . . ?
C40 N8 Zn 120.1(4) . . ?
C37 C36 N8 120.0 . . ?
C37 C36 H36A 120.0 . . ?
N8 C36 H36A 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 N8 120.0 . . ?
C39 C40 H40A 120.0 . . ?
N8 C40 H40A 120.0 . . ?
C16 N4 C20 120.0 . . ?
C16 N4 Mo4 119.5(4) . . ?
C20 N4 Mo4 120.5(4) . . ?
C17 C16 N4 120.0 . . ?
C17 C16 H16A 120.0 . . ?
N4 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 N4 120.0 . . ?
C19 C20 H20A 120.0 . . ?
N4 C20 H20A 120.0 . . ?
C21 N5 C25 120.0 . . ?
C21 N5 Mo5 120.6(3) . . ?
C25 N5 Mo5 119.0(4) . . ?
C22 C21 N5 120.0 . . ?
C22 C21 H21A 120.0 . . ?
N5 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 N5 120.0 . . ?
C24 C25 H25A 120.0 . . ?
N5 C25 H25A 120.0 . . ?
C26 N6 C30 120.0 . . ?
C26 N6 Mo6 118.7(3) . . ?
C30 N6 Mo6 121.3(3) . . ?
N6 C26 C27 120.0 . . ?
N6 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 N6 120.0 . . ?
C29 C30 H30A 120.0 . . ?
N6 C30 H30A 120.0 . . ?
C42 N9 C45 120.0 . . ?
N9 C42 C43 120.0 . . ?
N9 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C42 C43 C41 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C41 C43 H43A 120.0 . . ?
C44 C41 C43 120.0 . . ?
C44 C41 H41A 120.0 . . ?
C43 C41 H41A 120.0 . . ?
C45 C44 C41 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C41 C44 H44A 120.0 . . ?
C44 C45 N9 120.0 . . ?
C44 C45 H45A 120.0 . . ?
N9 C45 H45A 120.0 . . ?

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
O6 Mo1 O7 Mo2 -90.7(3) . . . . ?
O4 Mo1 O7 Mo2 11.0(3) . . . . ?
O3 Mo1 O7 Mo2 131.4(10) . . . . ?
O2 Mo1 O7 Mo2 100.1(3) . . . . ?
N1 Mo1 O7 Mo2 -174.4(3) . . . . ?
Mo3 Mo1 O7 Mo2 -40.8(2) . . . . ?
O9 Mo6 O11 Mo5 -93.5(3) . . . . ?
O8 Mo6 O11 Mo5 7.5(3) . . . . ?
O13 Mo6 O11 Mo5 96.3(3) . . . . ?
N6 Mo6 O11 Mo5 -179.3(3) . . . . ?
Mo4 Mo6 O11 Mo5 -44.7(2) . . . . ?
O33 Mo9 O12 Mo5 156.5(6) . . . . ?
O14 Mo9 O12 Mo5 56.6(6) . . . . ?
O19 Mo9 O12 Mo5 -103.6(6) . . . . ?
O32 Mo9 O12 Mo5 -25.9(13) . . . . ?
O31 Mo9 O12 Mo5 -17.1(6) . . . . ?
O34 Mo11 O13 Mo6 -158.1(7) . . . . ?
O19 Mo11 O13 Mo6 97.5(7) . . . . ?
O23 Mo11 O13 Mo6 -61.2(7) . . . . ?
O15 Mo11 O13 Mo6 5.7(14) . . . . ?
O17 Mo11 O13 Mo6 10.8(7) . . . . ?
O16 Mo10 O18 Mo3 158.5(7) . . . . ?
O25 Mo10 O18 Mo3 -96.8(7) . . . . ?
O20 Mo10 O18 Mo3 64.3(7) . . . . ?
O15 Mo10 O18 Mo3 2.1(13) . . . . ?
O17 Mo10 O18 Mo3 -8.0(7) . . . . ?
O34 Mo11 O19 Mo9 -127.0(8) . . . . ?
O13 Mo11 O19 Mo9 -20.2(8) . . . . ?
O23 Mo11 O19 Mo9 79.7(11) . . . . ?
O15 Mo11 O19 Mo9 139.2(8) . . . . ?
O17 Mo11 O19 Mo9 68.0(8) . . . . ?
O1 Mo7 O21 Mo2 156.8(6) . . . . ?
O28 Mo7 O21 Mo2 -99.9(6) . . . . ?
O14 Mo7 O21 Mo2 4.8(13) . . . . ?
O22 Mo7 O21 Mo2 58.0(6) . . . . ?
O31 Mo7 O21 Mo2 -16.1(6) . . . . ?
O30 Mo8 O22 Mo7 -178.4(4) . . . . ?
O24 Mo8 O22 Mo7 76.7(4) . . . . ?
O32 Mo8 O22 Mo7 -79.7(4) . . . . ?
O25 Mo8 O22 Mo7 -13.7(12) . . . . ?
O31 Mo8 O22 Mo7 -8.9(3) . . . . ?
O30 Mo8 O24 Mo2 -156.8(6) . . . . ?
O22 Mo8 O24 Mo2 -55.2(6) . . . . ?
O32 Mo8 O24 Mo2 33.8(12) . . . . ?
O25 Mo8 O24 Mo2 105.5(6) . . . . ?
O31 Mo8 O24 Mo2 20.0(6) . . . . ?
O16 Mo10 O25 Mo8 130.0(8) . . . . ?
O18 Mo10 O25 Mo8 22.5(8) . . . . ?
O20 Mo10 O25 Mo8 -74.0(13) . . . . ?
O15 Mo10 O25 Mo8 -136.1(8) . . . . ?
O17 Mo10 O25 Mo8 -64.9(8) . . . . ?
O27 Mo12 O26 Mo3 -152.6(6) . . . . ?
O29 Mo12 O26 Mo3 101.5(6) . . . . ?
O23 Mo12 O26 Mo3 -3.0(11) . . . . ?
O20 Mo12 O26 Mo3 -57.2(6) . . . . ?
O17 Mo12 O26 Mo3 15.8(6) . . . . ?
O1 Mo7 O28 Mo5 -150.7(6) . . . . ?
O21 Mo7 O28 Mo5 105.3(7) . . . . ?
O14 Mo7 O28 Mo5 -52.5(7) . . . . ?
O22 Mo7 O28 Mo5 5.5(13) . . . . ?
O31 Mo7 O28 Mo5 21.1(6) . . . . ?
O27 Mo12 O29 Mo6 151.8(6) . . . . ?
O26 Mo12 O29 Mo6 -101.8(6) . . . . ?
O23 Mo12 O29 Mo6 56.0(6) . . . . ?
O20 Mo12 O29 Mo6 1.3(12) . . . . ?
O17 Mo12 O29 Mo6 -16.5(6) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Mo1 N1 C1 C2 -176.1(6) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Mo1 N1 C5 C4 176.0(6) . . . . ?
C10 N2 C6 C7 0.0 . . . . ?
Mo2 N2 C6 C7 168.5(5) . . . . ?
N2 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 N2 0.0 . . . . ?
C6 N2 C10 C9 0.0 . . . . ?
Mo2 N2 C10 C9 -168.3(6) . . . . ?
C15 N3 C11 C12 0.0 . . . . ?
Mo3 N3 C11 C12 -176.7(6) . . . . ?
N3 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 N3 0.0 . . . . ?
C11 N3 C15 C14 0.0 . . . . ?
Mo3 N3 C15 C14 176.7(6) . . . . ?
C35 N7 C31 C32 0.0 . . . . ?
Zn N7 C31 C32 179.4(7) . . . . ?
N7 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 N7 0.0 . . . . ?
C31 N7 C35 C34 0.0 . . . . ?
Zn N7 C35 C34 -179.4(7) . . . . ?
C40 N8 C36 C37 0.0 . . . . ?
Zn N8 C36 C37 -178.8(6) . . . . ?
N8 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 N8 0.0 . . . . ?
C36 N8 C40 C39 0.0 . . . . ?
Zn N8 C40 C39 178.8(6) . . . . ?
C20 N4 C16 C17 0.0 . . . . ?
Mo4 N4 C16 C17 178.1(5) . . . . ?
N4 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 N4 0.0 . . . . ?
C16 N4 C20 C19 0.0 . . . . ?
Mo4 N4 C20 C19 -178.1(5) . . . . ?
C25 N5 C21 C22 0.0 . . . . ?
Mo5 N5 C21 C22 172.9(6) . . . . ?
N5 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 N5 0.0 . . . . ?
C21 N5 C25 C24 0.0 . . . . ?
Mo5 N5 C25 C24 -173.0(5) . . . . ?
C30 N6 C26 C27 0.0 . . . . ?
Mo6 N6 C26 C27 179.1(5) . . . . ?
N6 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 N6 0.0 . . . . ?
C26 N6 C30 C29 0.0 . . . . ?
Mo6 N6 C30 C29 -179.1(5) . . . . ?
C45 N9 C42 C43 0.0 . . . . ?
N9 C42 C43 C41 0.0 . . . . ?
C42 C43 C41 C44 0.0 . . . . ?
C43 C41 C44 C45 0.0 . . . . ?
C41 C44 C45 N9 0.0 . . . . ?
C42 N9 C45 C44 0.0 . . . . ?

_refine_diff_density_max         4.164
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.309


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 317.6 9.6
2 0.397 0.675 0.092 39.7 -0.1
3 0.603 0.325 0.907 39.7 1.3
_platon_squeeze_details          
; ?
;
