# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2120945'
loop_
_audit_author_name
_audit_author_address
'Shenzhen Chang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Compound_1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H89 Mo12 N8 O42 P Zn4'
_chemical_formula_weight         2809.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+1/4, x+3/4, z+3/4'
'y+1/4, -x+1/4, z+1/4'
'-x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+5/4'
'y+3/4, -x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-3/4'
'-y-1/4, x-1/4, -z-1/4'
'x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z-1/4'
'-y+1/4, x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'

_cell_length_a                   33.2771(7)
_cell_length_b                   33.2771(7)
_cell_length_c                   32.1701(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35624.1(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    15677
_cell_measurement_theta_min      2.296
_cell_measurement_theta_max      24.999

_exptl_crystal_description       Polyhedral_block
_exptl_crystal_colour            block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_F_000             21856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    2.780
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104422
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15677
_reflns_number_gt                11174
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+3442.4534P] 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         15677
_refine_ls_number_parameters     797
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version =  10421)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.003 0.089 0.465 8 -1 ' '
2 0.000 0.250 0.125 740 168 ' '
3 0.000 0.250 0.625 184 55 ' '
4 0.003 0.411 0.465 8 -1 ' '
5 -0.003 0.589 0.535 8 -1 ' '
6 0.000 0.750 0.875 740 168 ' '
7 0.000 0.750 0.375 184 55 ' '
8 0.003 0.911 0.535 8 -1 ' '
9 0.074 0.057 0.929 9 0 ' '
10 0.074 0.557 0.071 9 0 ' '
11 0.093 0.125 0.971 11 2 ' '
12 0.093 0.625 0.029 11 2 ' '
13 0.125 0.343 0.279 11 2 ' '
14 0.125 0.843 0.721 11 2 ' '
15 0.161 0.247 0.785 8 -1 ' '
16 0.161 0.747 0.215 8 -1 ' '
17 0.187 0.031 0.223 16 1 ' '
18 0.187 0.531 0.777 16 1 ' '
19 0.193 0.324 0.321 9 0 ' '
20 0.193 0.824 0.679 9 0 ' '
21 0.219 0.437 0.027 16 1 ' '
22 0.219 0.937 0.973 16 1 ' '
23 0.281 0.063 0.473 16 1 ' '
24 0.281 0.563 0.527 16 1 ' '
25 0.307 0.176 0.179 9 0 ' '
26 0.313 0.469 0.277 16 1 ' '
27 0.307 0.676 0.821 9 0 ' '
28 0.313 0.969 0.723 16 1 ' '
29 0.339 0.253 0.715 8 -1 ' '
30 0.339 0.753 0.285 8 -1 ' '
31 0.377 0.161 0.222 12 3 ' '
32 0.377 0.661 0.778 12 3 ' '
33 0.500 0.250 0.375 738 167 ' '
34 0.500 0.750 0.625 738 167 ' '
35 0.500 0.250 0.875 184 55 ' '
36 0.500 0.750 0.125 183 55 ' '
37 0.407 0.375 0.529 11 2 ' '
38 0.407 0.875 0.471 11 2 ' '
39 0.426 0.443 0.571 9 0 ' '
40 0.426 0.943 0.429 9 0 ' '
41 0.497 0.089 0.035 8 -1 ' '
42 0.497 0.589 0.965 8 -1 ' '
43 0.503 0.411 0.035 8 -1 ' '
44 0.503 0.911 0.965 8 -1 ' '
45 0.574 0.057 0.571 9 0 ' '
46 0.574 0.557 0.429 9 0 ' '
47 0.593 0.125 0.529 11 2 ' '
48 0.593 0.625 0.471 11 2 ' '
49 0.625 0.343 0.221 11 2 ' '
50 0.625 0.843 0.779 11 2 ' '
51 0.661 0.247 0.715 8 -1 ' '
52 0.661 0.747 0.285 8 -1 ' '
53 0.687 0.031 0.277 16 1 ' '
54 0.687 0.531 0.723 16 1 ' '
55 0.693 0.324 0.179 9 0 ' '
56 0.693 0.824 0.821 9 0 ' '
57 0.719 0.437 0.473 16 1 ' '
58 0.719 0.937 0.527 16 1 ' '
59 0.781 0.063 0.027 16 1 ' '
60 0.781 0.563 0.973 16 1 ' '
61 0.807 0.176 0.321 9 0 ' '
62 0.813 0.469 0.223 16 1 ' '
63 0.807 0.676 0.679 9 0 ' '
64 0.813 0.969 0.777 16 1 ' '
65 0.839 0.253 0.785 8 -1 ' '
66 0.839 0.753 0.215 8 -1 ' '
67 0.875 0.157 0.279 11 2 ' '
68 0.875 0.657 0.721 11 2 ' '
69 0.907 0.375 0.971 11 2 ' '
70 0.907 0.875 0.029 11 2 ' '
71 0.926 0.443 0.929 9 0 ' '
72 0.926 0.943 0.071 9 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
P1 P -0.25185(11) 0.77438(10) 0.99795(12) 0.0198(7) Uani 1 1 d . . . . .
Mo1 Mo -0.27433(4) 0.74526(4) 0.88970(4) 0.0314(3) Uani 1 1 d . . . . .
Mo2 Mo -0.14971(4) 0.74860(4) 1.03121(5) 0.0309(3) Uani 1 1 d . . . . .
Mo3 Mo -0.22863(4) 0.74839(4) 1.10619(4) 0.0304(3) Uani 1 1 d . . . . .
Mo4 Mo -0.28803(4) 0.87880(4) 1.02971(4) 0.0292(3) Uani 1 1 d . . . . .
Mo5 Mo -0.35336(4) 0.74528(4) 0.96560(4) 0.0306(3) Uani 1 1 d . . . . .
Mo6 Mo -0.14805(4) 0.80328(4) 0.97181(5) 0.0290(3) Uani 1 1 d . . . . .
Mo7 Mo -0.28282(4) 0.67070(4) 0.96295(4) 0.0293(3) Uani 1 1 d . . . . .
Mo8 Mo -0.21826(4) 0.67217(4) 1.03555(5) 0.0297(3) Uani 1 1 d . . . . .
Mo9 Mo -0.35600(4) 0.80160(4) 1.02286(4) 0.0281(3) Uani 1 1 d . . . . .
Mo10 Mo -0.21761(4) 0.87884(4) 0.96281(4) 0.0281(3) Uani 1 1 d . . . . .
Mo11 Mo -0.28568(4) 0.80329(4) 1.10304(4) 0.0271(3) Uani 1 1 d . . . . .
Mo12 Mo -0.21879(4) 0.80157(4) 0.89148(4) 0.0275(3) Uani 1 1 d . . . . .
Zn1 Zn -0.19426(5) 0.84403(5) 1.06266(6) 0.0313(4) Uani 1 1 d . . . . .
Zn2 Zn -0.31044(6) 0.84113(5) 0.93089(6) 0.0315(4) Uani 1 1 d . . . . .
Zn3 Zn -0.18661(6) 0.70658(5) 0.93760(6) 0.0308(4) Uani 1 1 d . . . . .
Zn4 Zn -0.31534(5) 0.70649(5) 1.05986(6) 0.0301(4) Uani 1 1 d . . . . .
O1 O -0.3333(3) 0.7440(4) 0.9055(4) 0.045(3) Uani 1 1 d . . . . .
O2 O -0.2738(3) 0.6880(3) 0.9101(3) 0.038(3) Uani 1 1 d . . . . .
O3 O -0.3339(3) 0.6878(3) 0.9680(4) 0.035(3) Uani 1 1 d . . . . .
O4 O -0.2226(3) 0.8594(3) 0.9103(3) 0.031(2) Uani 1 1 d . . . . .
O5 O -0.1669(3) 0.6904(3) 1.0299(4) 0.036(3) Uani 1 1 d . . . . .
O6 O -0.2768(3) 0.8726(3) 0.9685(3) 0.034(3) Uani 1 1 d . . . . .
O7 O -0.1668(3) 0.8611(3) 0.9723(3) 0.029(2) Uani 1 1 d . . . . .
O8 O -0.3385(3) 0.8595(3) 1.0199(4) 0.037(3) Uani 1 1 d . . . . .
O9 O -0.2165(3) 0.7432(3) 0.9012(3) 0.034(3) Uani 1 1 d . . . . .
O10 O -0.2283(3) 0.6898(3) 1.0881(3) 0.031(3) Uani 1 1 d . . . . .
O11 O -0.2950(4) 0.9285(3) 1.0345(4) 0.047(3) Uani 1 1 d . . . . .
O12 O -0.2789(4) 0.7383(4) 0.8385(4) 0.048(3) Uani 1 1 d . . . . .
O13 O -0.1011(3) 0.7436(4) 1.0398(4) 0.053(3) Uani 1 1 d . . . . .
O14 O -0.4026(3) 0.7396(4) 0.9557(4) 0.048(3) Uani 1 1 d . . . . .
O15 O -0.2120(4) 0.9284(3) 0.9552(4) 0.048(3) Uani 1 1 d . . . . .
O16 O -0.4062(3) 0.8078(3) 1.0259(4) 0.043(3) Uani 1 1 d . . . . .
O17 O -0.2927(4) 0.8110(4) 1.1538(3) 0.045(3) Uani 1 1 d . . . . .
O18 O -0.2128(4) 0.6223(3) 1.0418(4) 0.048(3) Uani 1 1 d . . . . .
O19 O -0.0988(3) 0.8104(4) 0.9681(4) 0.044(3) Uani 1 1 d . . . . .
O20 O -0.2231(4) 0.7430(4) 1.1572(3) 0.045(3) Uani 1 1 d . . . . .
O21 O -0.2873(4) 0.6204(3) 0.9583(4) 0.047(3) Uani 1 1 d . . . . .
O22 O -0.2773(3) 0.6766(3) 1.0244(3) 0.032(2) Uani 1 1 d . . . . .
O23 O -0.2246(3) 0.6775(3) 0.9734(4) 0.035(3) Uani 1 1 d . . . . .
O24 O -0.1633(3) 0.8037(3) 0.9129(3) 0.033(3) Uani 1 1 d . . . . .
O25 O -0.1560(3) 0.7449(3) 0.9697(3) 0.030(2) Uani 1 1 d . . . . .
O26 O -0.1602(3) 0.8063(3) 1.0314(3) 0.035(3) Uani 1 1 d . . . . .
O27 O -0.2782(3) 0.7474(3) 0.9684(3) 0.027(2) Uani 1 1 d . . . . .
O28 O -0.2779(3) 0.8035(3) 0.8978(3) 0.031(2) Uani 1 1 d . . . . .
O29 O -0.1694(3) 0.7485(3) 1.0906(3) 0.033(3) Uani 1 1 d . . . . .
O30 O -0.2280(3) 0.8741(3) 1.0238(3) 0.029(2) Uani 1 1 d . . . . .
O31 O -0.3447(3) 0.8033(3) 0.9626(3) 0.029(2) Uani 1 1 d . . . . .
O32 O -0.2276(3) 0.8060(3) 1.0952(3) 0.029(2) Uani 1 1 d . . . . .
O33 O -0.2826(3) 0.8613(3) 1.0831(3) 0.031(2) Uani 1 1 d . . . . .
O34 O -0.3476(3) 0.7431(3) 1.0261(3) 0.031(2) Uani 1 1 d . . . . .
O35 O -0.2807(3) 0.8012(3) 1.0231(3) 0.022(2) Uani 1 1 d . . . . .
O36 O -0.2257(3) 0.7483(3) 1.0275(3) 0.022(2) Uani 1 1 d . . . . .
O37 O -0.2869(3) 0.7453(3) 1.0953(3) 0.026(2) Uani 1 1 d . . . . .
O38 O -0.3406(3) 0.8044(3) 1.0813(3) 0.027(2) Uani 1 1 d . . . . .
O39 O -0.2242(3) 0.8003(3) 0.9692(3) 0.025(2) Uani 1 1 d . . . . .
O40 O -0.2104(4) 0.8083(3) 0.8410(4) 0.043(3) Uani 1 1 d . . . . .
OW1 O -0.0343(12) 0.3656(12) 0.8997(13) 0.255(18) Uiso 1 1 d . . . . .
OW2 O -0.1214(9) 0.7826(9) 1.1469(10) 0.068(8) Uiso 0.5 1 d . . P A 1
OW3 O -0.4429(13) 0.8368(13) 0.9395(14) 0.122(14) Uiso 0.5 1 d . . P B 2
N1 N -0.3400(6) 0.8822(5) 0.9021(5) 0.059(5) Uani 1 1 d . . . . .
N2 N -0.3741(5) 0.9200(5) 0.8560(5) 0.059(5) Uani 1 1 d . . . . .
N3 N -0.3394(4) 0.6635(4) 1.0927(4) 0.041(4) Uani 1 1 d . . . . .
N4 N -0.3450(9) 0.6049(7) 1.1242(8) 0.120(10) Uani 1 1 d . . . . .
H4B H -0.339233 0.581266 1.133282 0.144 Uiso 1 1 calc R U . . .
N5 N -0.1609(4) 0.6621(4) 0.9075(4) 0.038(3) Uani 1 1 d . . . . .
N6 N -0.1225(5) 0.6215(5) 0.8740(5) 0.055(4) Uani 1 1 d . . . . .
H6B H -0.101865 0.612733 0.860698 0.066 Uiso 1 1 calc R U . . .
C1 C -0.3445(9) 0.9205(9) 0.9183(10) 0.105(9) Uani 1 1 d . U . . .
H1A H -0.334170 0.928754 0.943774 0.125 Uiso 1 1 calc R U . . .
C2 C -0.3660(9) 0.9443(9) 0.8922(10) 0.105(9) Uani 1 1 d . U . . .
H2A H -0.373850 0.970760 0.896731 0.126 Uiso 1 1 calc R U . . .
C3 C -0.3588(6) 0.8867(6) 0.8675(6) 0.048(5) Uani 1 1 d . . . . .
H3A H -0.361480 0.864547 0.850032 0.057 Uiso 1 1 calc R U . . .
C4 C -0.3753(6) 0.6592(6) 1.1129(7) 0.056(5) Uani 1 1 d . . . . .
H4A H -0.394962 0.678965 1.114225 0.067 Uiso 1 1 calc R U . . .
C5 C -0.3784(5) 0.6239(5) 1.1301(5) 0.036(4) Uani 1 1 d . U . . .
H5A H -0.400750 0.614157 1.144166 0.043 Uiso 1 1 calc R U . . .
C6 C -0.3200(6) 0.6295(6) 1.1003(7) 0.063(6) Uani 1 1 d . . . . .
H6A H -0.294187 0.623184 1.091257 0.075 Uiso 1 1 calc R U . . .
C7 C -0.1791(6) 0.6258(6) 0.9043(7) 0.062(6) Uani 1 1 d . . . . .
H7A H -0.204320 0.619842 0.915240 0.075 Uiso 1 1 calc R U . . .
C8 C -0.1558(6) 0.5992(6) 0.8831(7) 0.058(6) Uani 1 1 d . . . . .
H8A H -0.161233 0.572549 0.876459 0.070 Uiso 1 1 calc R U . . .
C9 C -0.1264(6) 0.6574(6) 0.8882(6) 0.051(5) Uani 1 1 d . . . . .
H9A H -0.107266 0.677560 0.885162 0.062 Uiso 1 1 calc R U . . .
N1A N 0.1815(6) 0.3448(6) 0.7702(7) 0.072(5) Uiso 1 1 d D . . . .
N2A N 0.2342(9) 0.6288(10) 0.7298(10) 0.118(9) Uiso 1 1 d D . . . .
C1A C 0.1704(15) 0.3430(17) 0.8127(10) 0.21(2) Uiso 1 1 d D . . . .
C2A C 0.1362(15) 0.3539(18) 0.8343(14) 0.23(3) Uiso 1 1 d D . . . .
C3A C 0.1221(11) 0.3469(11) 0.8746(12) 0.121(11) Uiso 1 1 d D . . . .
C4A C 0.0830(12) 0.3596(15) 0.8795(17) 0.20(2) Uiso 1 1 d D . . . .
C5A C 0.1543(12) 0.3255(12) 0.7437(12) 0.158(16) Uiso 1 1 d D . . . .
C6A C 0.1162(13) 0.3110(19) 0.739(2) 0.25(3) Uiso 1 1 d D . . . .
C7A C 0.100(2) 0.2794(18) 0.717(2) 0.25(3) Uiso 1 1 d D . . . .
C8A C 0.060(2) 0.282(2) 0.727(2) 0.29(4) Uiso 1 1 d D . . . .
C9A C 0.1900(18) 0.3845(10) 0.7572(18) 0.23(2) Uiso 1 1 d D . . . .
C10A C 0.212(2) 0.409(2) 0.730(2) 0.29(4) Uiso 1 1 d D . . . .
C11A C 0.220(2) 0.4500(19) 0.729(2) 0.24(3) Uiso 1 1 d D . . . .
C12A C 0.241(3) 0.459(3) 0.694(3) 0.46(7) Uiso 1 1 d D . . . .
C13A C 0.2185(8) 0.3240(10) 0.7660(11) 0.123(12) Uiso 1 1 d D . . . .
C14A C 0.2569(11) 0.3318(14) 0.7797(15) 0.177(18) Uiso 1 1 d D . . . .
C15A C 0.2889(15) 0.3057(14) 0.7720(16) 0.179(18) Uiso 1 1 d D . . . .
C16A C 0.3241(16) 0.3162(18) 0.7914(19) 0.23(3) Uiso 1 1 d D . . . .
C17A C 0.2317(16) 0.6166(16) 0.6876(12) 0.21(2) Uiso 1 1 d D . . . .
C18A C 0.2112(15) 0.5848(15) 0.6682(14) 0.21(2) Uiso 1 1 d D . . . .
C19A C 0.2179(11) 0.5650(11) 0.6305(12) 0.129(12) Uiso 1 1 d D . . . .
C20A C 0.1914(11) 0.5329(11) 0.6232(12) 0.136(13) Uiso 1 1 d D . . . .
C21A C 0.1965(11) 0.6337(14) 0.7489(14) 0.182(19) Uiso 1 1 d D . . . .
C22A C 0.1701(14) 0.6610(13) 0.7320(14) 0.164(16) Uiso 1 1 d D . . . .
C23A C 0.1333(17) 0.665(2) 0.751(2) 0.25(3) Uiso 1 1 d D . . . .
C24A C 0.0966(18) 0.6831(19) 0.755(2) 0.26(3) Uiso 1 1 d D . . . .
C25A C 0.2540(17) 0.6663(12) 0.7307(18) 0.21(2) Uiso 1 1 d D . . . .
C26A C 0.2953(19) 0.665(3) 0.724(3) 0.36(5) Uiso 1 1 d D . . . .
C27A C 0.308(3) 0.704(3) 0.734(3) 0.37(5) Uiso 1 1 d D . . . .
C28A C 0.333(2) 0.715(2) 0.701(3) 0.31(4) Uiso 1 1 d D . . . .
C29A C 0.250(2) 0.5971(16) 0.753(2) 0.27(3) Uiso 1 1 d D . . . .
C30A C 0.259(3) 0.593(3) 0.7955(19) 0.35(4) Uiso 1 1 d D . . . .
C31A C 0.255(3) 0.567(2) 0.829(3) 0.31(4) Uiso 1 1 d D . . . .
C32A C 0.269(2) 0.529(2) 0.828(3) 0.30(4) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O35 1.540(9) . ?
P1 O36 1.554(10) . ?
P1 O39 1.564(10) . ?
P1 O27 1.573(10) . ?
Mo1 O12 1.670(11) . ?
Mo1 O28 1.959(10) . ?
Mo1 O9 1.961(11) . ?
Mo1 O2 2.014(11) . ?
Mo1 O1 2.027(11) . ?
Mo1 Mo12 2.6324(19) . ?
Mo2 O13 1.651(12) . ?
Mo2 O26 1.952(11) . ?
Mo2 O25 1.993(10) . ?
Mo2 O29 2.020(10) . ?
Mo2 O5 2.021(11) . ?
Mo2 Mo6 2.639(2) . ?
Mo3 O20 1.660(11) . ?
Mo3 O32 1.951(10) . ?
Mo3 O37 1.973(10) . ?
Mo3 O29 2.033(11) . ?
Mo3 O10 2.036(10) . ?
Mo3 Mo11 2.6368(19) . ?
Mo4 O11 1.676(11) . ?
Mo4 O33 1.822(10) . ?
Mo4 O8 1.825(11) . ?
Mo4 O30 2.014(10) . ?
Mo4 O6 2.015(11) . ?
Mo4 Mo10 3.1817(18) . ?
Mo5 O14 1.679(11) . ?
Mo5 O31 1.956(10) . ?
Mo5 O34 1.958(11) . ?
Mo5 O3 2.022(11) . ?
Mo5 O1 2.045(13) . ?
Mo5 O27 2.504(10) . ?
Mo5 Mo9 2.629(2) . ?
Mo6 O19 1.661(11) . ?
Mo6 O24 1.961(11) . ?
Mo6 O26 1.961(11) . ?
Mo6 O25 1.963(10) . ?
Mo6 O7 2.022(10) . ?
Mo7 O21 1.688(11) . ?
Mo7 O3 1.799(11) . ?
Mo7 O2 1.822(11) . ?
Mo7 O23 1.980(11) . ?
Mo7 O22 1.995(11) . ?
Mo7 Mo8 3.174(2) . ?
Mo8 O18 1.680(11) . ?
Mo8 O10 1.819(11) . ?
Mo8 O5 1.822(11) . ?
Mo8 O22 2.003(11) . ?
Mo8 O23 2.018(12) . ?
Mo9 O16 1.686(10) . ?
Mo9 O38 1.951(10) . ?
Mo9 O34 1.968(10) . ?
Mo9 O31 1.975(10) . ?
Mo9 O8 2.017(11) . ?
Mo9 O35 2.507(9) . ?
Mo10 O15 1.678(11) . ?
Mo10 O7 1.817(10) . ?
Mo10 O4 1.818(11) . ?
Mo10 O6 1.990(11) . ?
Mo10 O30 1.999(10) . ?
Mo11 O17 1.670(11) . ?
Mo11 O37 1.946(10) . ?
Mo11 O32 1.952(10) . ?
Mo11 O38 1.957(10) . ?
Mo11 O33 2.036(10) . ?
Mo12 O40 1.662(11) . ?
Mo12 O9 1.968(10) . ?
Mo12 O24 1.973(11) . ?
Mo12 O28 1.978(10) . ?
Mo12 O4 2.021(10) . ?
Mo12 O39 2.506(10) . ?
Zn1 N2 1.929(15) 6_554 ?
Zn1 O30 1.954(10) . ?
Zn1 O26 1.967(11) . ?
Zn1 O32 1.982(10) . ?
Zn2 N1 1.922(16) . ?
Zn2 O6 1.953(11) . ?
Zn2 O28 1.968(10) . ?
Zn2 O31 1.980(10) . ?
Zn3 O25 1.931(11) . ?
Zn3 O9 1.961(11) . ?
Zn3 N5 1.965(13) . ?
Zn3 O23 1.965(10) . ?
Zn4 N3 1.951(12) . ?
Zn4 O34 1.953(11) . ?
Zn4 O37 1.966(10) . ?
Zn4 O22 1.973(11) . ?
N1 C3 1.29(2) . ?
N1 C1 1.38(3) . ?
N2 C3 1.27(2) . ?
N2 C2 1.44(3) . ?
N3 C6 1.32(2) . ?
N3 C4 1.37(2) . ?
N4 C5 1.29(3) . ?
N4 C6 1.40(3) . ?
N4 H4B 0.8600 . ?
N5 C9 1.32(2) . ?
N5 C7 1.35(2) . ?
N6 C9 1.29(2) . ?
N6 C8 1.37(2) . ?
N6 H6B 0.8600 . ?
C1 C2 1.36(4) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.30(2) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.36(2) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
N1A C5A 1.399(19) . ?
N1A C9A 1.41(2) . ?
N1A C1A 1.417(19) . ?
N1A C13A 1.419(18) . ?
N2A C29A 1.40(2) . ?
N2A C21A 1.406(19) . ?
N2A C25A 1.410(19) . ?
N2A C17A 1.422(19) . ?
C1A C2A 1.38(2) . ?
C2A C3A 1.398(19) . ?
C3A C4A 1.379(19) . ?
C5A C6A 1.37(2) . ?
C6A C7A 1.38(2) . ?
C7A C8A 1.39(2) . ?
C9A C10A 1.39(2) . ?
C10A C11A 1.40(2) . ?
C11A C12A 1.37(2) . ?
C13A C14A 1.377(19) . ?
C14A C15A 1.395(19) . ?
C15A C16A 1.37(2) . ?
C17A C18A 1.404(19) . ?
C18A C19A 1.400(19) . ?
C19A C20A 1.404(19) . ?
C21A C22A 1.375(19) . ?
C22A C23A 1.38(2) . ?
C23A C24A 1.37(2) . ?
C25A C26A 1.39(2) . ?
C26A C27A 1.39(2) . ?
C27A C28A 1.37(2) . ?
C29A C30A 1.39(2) . ?
C30A C31A 1.39(2) . ?
C31A C32A 1.36(2) . ?

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
O35 P1 O36 110.6(5) . . ?
O35 P1 O39 111.0(5) . . ?
O36 P1 O39 109.9(5) . . ?
O35 P1 O27 107.5(6) . . ?
O36 P1 O27 111.3(5) . . ?
O39 P1 O27 106.5(5) . . ?
O12 Mo1 O28 105.2(5) . . ?
O12 Mo1 O9 105.7(5) . . ?
O28 Mo1 O9 93.9(4) . . ?
O12 Mo1 O2 101.0(6) . . ?
O28 Mo1 O2 153.2(4) . . ?
O9 Mo1 O2 84.1(4) . . ?
O12 Mo1 O1 99.1(6) . . ?
O28 Mo1 O1 85.9(4) . . ?
O9 Mo1 O1 154.3(5) . . ?
O2 Mo1 O1 84.6(5) . . ?
O12 Mo1 Mo12 100.6(4) . . ?
O28 Mo1 Mo12 48.4(3) . . ?
O9 Mo1 Mo12 48.0(3) . . ?
O2 Mo1 Mo12 131.3(3) . . ?
O1 Mo1 Mo12 133.6(3) . . ?
O13 Mo2 O26 105.9(6) . . ?
O13 Mo2 O25 105.3(6) . . ?
O26 Mo2 O25 92.6(4) . . ?
O13 Mo2 O29 99.2(6) . . ?
O26 Mo2 O29 86.6(4) . . ?
O25 Mo2 O29 154.7(4) . . ?
O13 Mo2 O5 100.7(6) . . ?
O26 Mo2 O5 153.2(4) . . ?
O25 Mo2 O5 83.6(4) . . ?
O29 Mo2 O5 85.8(4) . . ?
O13 Mo2 Mo6 99.8(5) . . ?
O26 Mo2 Mo6 47.7(3) . . ?
O25 Mo2 Mo6 47.7(3) . . ?
O29 Mo2 Mo6 133.9(3) . . ?
O5 Mo2 Mo6 130.6(3) . . ?
O20 Mo3 O32 106.4(5) . . ?
O20 Mo3 O37 106.2(5) . . ?
O32 Mo3 O37 92.1(4) . . ?
O20 Mo3 O29 97.8(5) . . ?
O32 Mo3 O29 86.4(4) . . ?
O37 Mo3 O29 155.3(4) . . ?
O20 Mo3 O10 100.4(5) . . ?
O32 Mo3 O10 152.9(4) . . ?
O37 Mo3 O10 84.5(4) . . ?
O29 Mo3 O10 85.8(4) . . ?
O20 Mo3 Mo11 101.1(4) . . ?
O32 Mo3 Mo11 47.5(3) . . ?
O37 Mo3 Mo11 47.3(3) . . ?
O29 Mo3 Mo11 133.4(3) . . ?
O10 Mo3 Mo11 131.0(3) . . ?
O11 Mo4 O33 104.0(5) . . ?
O11 Mo4 O8 103.5(5) . . ?
O33 Mo4 O8 98.2(5) . . ?
O11 Mo4 O30 102.9(5) . . ?
O33 Mo4 O30 88.0(4) . . ?
O8 Mo4 O30 150.4(4) . . ?
O11 Mo4 O6 102.5(5) . . ?
O33 Mo4 O6 150.5(4) . . ?
O8 Mo4 O6 88.0(5) . . ?
O30 Mo4 O6 73.5(4) . . ?
O11 Mo4 Mo10 99.5(4) . . ?
O33 Mo4 Mo10 124.4(3) . . ?
O8 Mo4 Mo10 124.1(4) . . ?
O30 Mo4 Mo10 37.4(3) . . ?
O6 Mo4 Mo10 37.1(3) . . ?
O14 Mo5 O31 104.2(5) . . ?
O14 Mo5 O34 106.3(5) . . ?
O31 Mo5 O34 94.0(4) . . ?
O14 Mo5 O3 102.3(5) . . ?
O31 Mo5 O3 152.8(4) . . ?
O34 Mo5 O3 84.0(4) . . ?
O14 Mo5 O1 97.8(5) . . ?
O31 Mo5 O1 85.8(4) . . ?
O34 Mo5 O1 155.1(4) . . ?
O3 Mo5 O1 84.9(5) . . ?
O14 Mo5 O27 169.8(5) . . ?
O31 Mo5 O27 80.0(4) . . ?
O34 Mo5 O27 82.4(4) . . ?
O3 Mo5 O27 72.9(4) . . ?
O1 Mo5 O27 73.0(4) . . ?
O14 Mo5 Mo9 100.4(4) . . ?
O31 Mo5 Mo9 48.3(3) . . ?
O34 Mo5 Mo9 48.1(3) . . ?
O3 Mo5 Mo9 131.2(3) . . ?
O1 Mo5 Mo9 133.5(3) . . ?
O27 Mo5 Mo9 89.3(2) . . ?
O19 Mo6 O24 100.6(5) . . ?
O19 Mo6 O26 105.5(5) . . ?
O24 Mo6 O26 152.9(4) . . ?
O19 Mo6 O25 105.9(5) . . ?
O24 Mo6 O25 86.5(4) . . ?
O26 Mo6 O25 93.2(4) . . ?
O19 Mo6 O7 99.7(5) . . ?
O24 Mo6 O7 85.5(4) . . ?
O26 Mo6 O7 83.1(4) . . ?
O25 Mo6 O7 154.2(4) . . ?
O19 Mo6 Mo2 99.9(4) . . ?
O24 Mo6 Mo2 134.3(3) . . ?
O26 Mo6 Mo2 47.5(3) . . ?
O25 Mo6 Mo2 48.6(3) . . ?
O7 Mo6 Mo2 130.0(3) . . ?
O21 Mo7 O3 103.7(5) . . ?
O21 Mo7 O2 104.2(6) . . ?
O3 Mo7 O2 98.1(5) . . ?
O21 Mo7 O23 102.4(5) . . ?
O3 Mo7 O23 150.8(4) . . ?
O2 Mo7 O23 87.8(5) . . ?
O21 Mo7 O22 101.2(5) . . ?
O3 Mo7 O22 88.0(5) . . ?
O2 Mo7 O22 151.5(5) . . ?
O23 Mo7 O22 74.4(5) . . ?
O21 Mo7 Mo8 98.1(5) . . ?
O3 Mo7 Mo8 124.6(4) . . ?
O2 Mo7 Mo8 124.8(4) . . ?
O23 Mo7 Mo8 37.9(3) . . ?
O22 Mo7 Mo8 37.5(3) . . ?
O18 Mo8 O10 103.1(5) . . ?
O18 Mo8 O5 103.8(5) . . ?
O10 Mo8 O5 99.2(5) . . ?
O18 Mo8 O22 101.5(5) . . ?
O10 Mo8 O22 87.8(5) . . ?
O5 Mo8 O22 151.4(5) . . ?
O18 Mo8 O23 102.5(5) . . ?
O10 Mo8 O23 150.8(4) . . ?
O5 Mo8 O23 88.3(5) . . ?
O22 Mo8 O23 73.4(4) . . ?
O18 Mo8 Mo7 98.4(5) . . ?
O10 Mo8 Mo7 124.3(3) . . ?
O5 Mo8 Mo7 124.5(4) . . ?
O22 Mo8 Mo7 37.4(3) . . ?
O23 Mo8 Mo7 37.0(3) . . ?
O16 Mo9 O38 101.5(5) . . ?
O16 Mo9 O34 105.1(5) . . ?
O38 Mo9 O34 87.6(4) . . ?
O16 Mo9 O31 104.0(5) . . ?
O38 Mo9 O31 153.4(4) . . ?
O34 Mo9 O31 93.1(4) . . ?
O16 Mo9 O8 99.9(5) . . ?
O38 Mo9 O8 85.6(4) . . ?
O34 Mo9 O8 155.0(4) . . ?
O31 Mo9 O8 82.5(4) . . ?
O16 Mo9 O35 172.4(5) . . ?
O38 Mo9 O35 74.6(4) . . ?
O34 Mo9 O35 81.5(4) . . ?
O31 Mo9 O35 79.2(4) . . ?
O8 Mo9 O35 73.5(4) . . ?
O16 Mo9 Mo5 99.3(4) . . ?
O38 Mo9 Mo5 134.5(3) . . ?
O34 Mo9 Mo5 47.8(3) . . ?
O31 Mo9 Mo5 47.7(3) . . ?
O8 Mo9 Mo5 129.7(3) . . ?
O35 Mo9 Mo5 88.0(2) . . ?
O15 Mo10 O7 104.0(5) . . ?
O15 Mo10 O4 103.0(5) . . ?
O7 Mo10 O4 97.2(5) . . ?
O15 Mo10 O6 103.0(5) . . ?
O7 Mo10 O6 150.7(4) . . ?
O4 Mo10 O6 87.6(5) . . ?
O15 Mo10 O30 103.9(5) . . ?
O7 Mo10 O30 88.2(4) . . ?
O4 Mo10 O30 150.4(4) . . ?
O6 Mo10 O30 74.4(4) . . ?
O15 Mo10 Mo4 100.4(4) . . ?
O7 Mo10 Mo4 124.8(3) . . ?
O4 Mo10 Mo4 124.2(3) . . ?
O6 Mo10 Mo4 37.7(3) . . ?
O30 Mo10 Mo4 37.7(3) . . ?
O17 Mo11 O37 105.9(5) . . ?
O17 Mo11 O32 104.9(5) . . ?
O37 Mo11 O32 92.9(4) . . ?
O17 Mo11 O38 102.4(5) . . ?
O37 Mo11 O38 87.4(4) . . ?
O32 Mo11 O38 151.4(4) . . ?
O17 Mo11 O33 99.8(5) . . ?
O37 Mo11 O33 154.2(4) . . ?
O32 Mo11 O33 82.2(4) . . ?
O38 Mo11 O33 85.2(4) . . ?
O17 Mo11 Mo3 99.8(4) . . ?
O37 Mo11 Mo3 48.2(3) . . ?
O32 Mo11 Mo3 47.5(3) . . ?
O38 Mo11 Mo3 134.4(3) . . ?
O33 Mo11 Mo3 129.2(3) . . ?
O40 Mo12 O9 106.4(5) . . ?
O40 Mo12 O24 100.4(5) . . ?
O9 Mo12 O24 86.7(4) . . ?
O40 Mo12 O28 105.2(5) . . ?
O9 Mo12 O28 93.1(4) . . ?
O24 Mo12 O28 153.3(4) . . ?
O40 Mo12 O4 100.0(5) . . ?
O9 Mo12 O4 153.4(4) . . ?
O24 Mo12 O4 85.4(4) . . ?
O28 Mo12 O4 82.9(4) . . ?
O40 Mo12 O39 171.2(5) . . ?
O9 Mo12 O39 80.0(4) . . ?
O24 Mo12 O39 73.7(4) . . ?
O28 Mo12 O39 80.0(4) . . ?
O4 Mo12 O39 73.4(4) . . ?
O40 Mo12 Mo1 101.1(4) . . ?
O9 Mo12 Mo1 47.8(3) . . ?
O24 Mo12 Mo1 133.7(3) . . ?
O28 Mo12 Mo1 47.7(3) . . ?
O4 Mo12 Mo1 129.8(3) . . ?
O39 Mo12 Mo1 87.6(2) . . ?
N2 Zn1 O30 114.9(6) 6_554 . ?
N2 Zn1 O26 118.7(6) 6_554 . ?
O30 Zn1 O26 109.3(4) . . ?
N2 Zn1 O32 101.7(6) 6_554 . ?
O30 Zn1 O32 110.1(4) . . ?
O26 Zn1 O32 100.7(4) . . ?
N1 Zn2 O6 102.1(6) . . ?
N1 Zn2 O28 118.2(6) . . ?
O6 Zn2 O28 111.2(4) . . ?
N1 Zn2 O31 114.0(6) . . ?
O6 Zn2 O31 110.6(4) . . ?
O28 Zn2 O31 101.0(4) . . ?
O25 Zn3 O9 100.1(4) . . ?
O25 Zn3 N5 122.1(5) . . ?
O9 Zn3 N5 113.3(5) . . ?
O25 Zn3 O23 110.5(4) . . ?
O9 Zn3 O23 109.3(4) . . ?
N5 Zn3 O23 101.3(5) . . ?
N3 Zn4 O34 122.2(6) . . ?
N3 Zn4 O37 111.4(5) . . ?
O34 Zn4 O37 100.2(4) . . ?
N3 Zn4 O22 101.9(5) . . ?
O34 Zn4 O22 110.2(4) . . ?
O37 Zn4 O22 111.0(4) . . ?
Mo1 O1 Mo5 123.6(6) . . ?
Mo7 O2 Mo1 127.0(6) . . ?
Mo7 O3 Mo5 126.7(5) . . ?
Mo10 O4 Mo12 127.7(6) . . ?
Mo8 O5 Mo2 125.6(5) . . ?
Zn2 O6 Mo10 124.5(6) . . ?
Zn2 O6 Mo4 123.6(6) . . ?
Mo10 O6 Mo4 105.2(5) . . ?
Mo10 O7 Mo6 126.6(5) . . ?
Mo4 O8 Mo9 126.4(6) . . ?
Zn3 O9 Mo1 129.2(6) . . ?
Zn3 O9 Mo12 136.8(6) . . ?
Mo1 O9 Mo12 84.1(4) . . ?
Mo8 O10 Mo3 125.1(5) . . ?
Zn4 O22 Mo7 124.3(5) . . ?
Zn4 O22 Mo8 124.3(5) . . ?
Mo7 O22 Mo8 105.1(5) . . ?
Zn3 O23 Mo7 125.9(6) . . ?
Zn3 O23 Mo8 123.8(5) . . ?
Mo7 O23 Mo8 105.1(5) . . ?
Mo6 O24 Mo12 125.4(5) . . ?
Zn3 O25 Mo6 138.0(6) . . ?
Zn3 O25 Mo2 128.9(5) . . ?
Mo6 O25 Mo2 83.7(4) . . ?
Mo2 O26 Mo6 84.8(4) . . ?
Mo2 O26 Zn1 137.1(6) . . ?
Mo6 O26 Zn1 130.7(6) . . ?
P1 O27 Mo5 126.5(5) . . ?
Mo1 O28 Zn2 137.3(6) . . ?
Mo1 O28 Mo12 83.9(4) . . ?
Zn2 O28 Mo12 128.6(6) . . ?
Mo2 O29 Mo3 123.2(5) . . ?
Zn1 O30 Mo10 124.7(5) . . ?
Zn1 O30 Mo4 123.3(5) . . ?
Mo10 O30 Mo4 104.9(5) . . ?
Mo5 O31 Mo9 84.0(4) . . ?
Mo5 O31 Zn2 137.5(6) . . ?
Mo9 O31 Zn2 129.4(5) . . ?
Mo3 O32 Mo11 85.0(4) . . ?
Mo3 O32 Zn1 137.1(6) . . ?
Mo11 O32 Zn1 130.7(5) . . ?
Mo4 O33 Mo11 126.6(5) . . ?
Zn4 O34 Mo5 129.0(5) . . ?
Zn4 O34 Mo9 136.5(6) . . ?
Mo5 O34 Mo9 84.1(4) . . ?
P1 O35 Mo9 128.6(5) . . ?
Mo11 O37 Zn4 137.4(5) . . ?
Mo11 O37 Mo3 84.6(4) . . ?
Zn4 O37 Mo3 127.6(5) . . ?
Mo9 O38 Mo11 126.1(5) . . ?
P1 O39 Mo12 130.0(5) . . ?
C3 N1 C1 99.7(19) . . ?
C3 N1 Zn2 138.4(15) . . ?
C1 N1 Zn2 121.9(17) . . ?
C3 N2 C2 100.4(18) . . ?
C3 N2 Zn1 142.4(15) . 7_354 ?
C2 N2 Zn1 116.9(16) . 7_354 ?
C6 N3 C4 104.5(14) . . ?
C6 N3 Zn4 121.6(12) . . ?
C4 N3 Zn4 133.9(13) . . ?
C5 N4 C6 108(2) . . ?
C5 N4 H4B 126.1 . . ?
C6 N4 H4B 126.1 . . ?
C9 N5 C7 104.5(15) . . ?
C9 N5 Zn3 134.5(13) . . ?
C7 N5 Zn3 121.0(11) . . ?
C9 N6 C8 110.3(15) . . ?
C9 N6 H6B 124.9 . . ?
C8 N6 H6B 124.9 . . ?
C2 C1 N1 111(3) . . ?
C2 C1 H1A 124.4 . . ?
N1 C1 H1A 124.4 . . ?
C1 C2 N2 106(3) . . ?
C1 C2 H2A 127.2 . . ?
N2 C2 H2A 127.2 . . ?
N2 C3 N1 123.0(19) . . ?
N2 C3 H3A 118.5 . . ?
N1 C3 H3A 118.5 . . ?
C5 C4 N3 111.5(18) . . ?
C5 C4 H4A 124.2 . . ?
N3 C4 H4A 124.2 . . ?
N4 C5 C4 108.1(17) . . ?
N4 C5 H5A 125.9 . . ?
C4 C5 H5A 125.9 . . ?
N3 C6 N4 108.1(19) . . ?
N3 C6 H6A 126.0 . . ?
N4 C6 H6A 126.0 . . ?
N5 C7 C8 111.3(17) . . ?
N5 C7 H7A 124.4 . . ?
C8 C7 H7A 124.4 . . ?
C7 C8 N6 102.6(17) . . ?
C7 C8 H8A 128.7 . . ?
N6 C8 H8A 128.7 . . ?
N6 C9 N5 111.4(18) . . ?
N6 C9 H9A 124.3 . . ?
N5 C9 H9A 124.3 . . ?
C5A N1A C9A 112(3) . . ?
C5A N1A C1A 114(3) . . ?
C9A N1A C1A 112(4) . . ?
C5A N1A C13A 106(3) . . ?
C9A N1A C13A 105(3) . . ?
C1A N1A C13A 107(3) . . ?
C29A N2A C21A 101(4) . . ?
C29A N2A C25A 119(5) . . ?
C21A N2A C25A 108(4) . . ?
C29A N2A C17A 109(4) . . ?
C21A N2A C17A 113(4) . . ?
C25A N2A C17A 107(4) . . ?
C2A C1A N1A 134(4) . . ?
C1A C2A C3A 134(5) . . ?
C4A C3A C2A 112(4) . . ?
C6A C5A N1A 146(5) . . ?
C5A C6A C7A 133(6) . . ?
C6A C7A C8A 101(5) . . ?
C10A C9A N1A 146(6) . . ?
C9A C10A C11A 133(7) . . ?
C12A C11A C10A 110(7) . . ?
C14A C13A N1A 133(4) . . ?
C13A C14A C15A 122(4) . . ?
C16A C15A C14A 114(5) . . ?
C18A C17A N2A 132(4) . . ?
C19A C18A C17A 131(4) . . ?
C18A C19A C20A 114(4) . . ?
C22A C21A N2A 118(4) . . ?
C21A C22A C23A 117(5) . . ?
C24A C23A C22A 151(7) . . ?
C26A C25A N2A 116(6) . . ?
C27A C26A C25A 105(7) . . ?
C28A C27A C26A 106(8) . . ?
C30A C29A N2A 133(7) . . ?
C31A C30A C29A 143(9) . . ?
C32A C31A C30A 122(9) . . ?

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
O21 Mo7 O2 Mo1 169.2(7) . . . . ?
O3 Mo7 O2 Mo1 62.8(8) . . . . ?
O23 Mo7 O2 Mo1 -88.5(7) . . . . ?
O22 Mo7 O2 Mo1 -38.2(14) . . . . ?
Mo8 Mo7 O2 Mo1 -80.1(8) . . . . ?
O21 Mo7 O3 Mo5 -169.3(7) . . . . ?
O2 Mo7 O3 Mo5 -62.5(8) . . . . ?
O23 Mo7 O3 Mo5 37.6(14) . . . . ?
O22 Mo7 O3 Mo5 89.6(7) . . . . ?
Mo8 Mo7 O3 Mo5 80.5(8) . . . . ?
O15 Mo10 O4 Mo12 166.0(7) . . . . ?
O7 Mo10 O4 Mo12 59.8(7) . . . . ?
O6 Mo10 O4 Mo12 -91.2(7) . . . . ?
O30 Mo10 O4 Mo12 -39.4(13) . . . . ?
Mo4 Mo10 O4 Mo12 -81.6(7) . . . . ?
O18 Mo8 O5 Mo2 -168.7(8) . . . . ?
O10 Mo8 O5 Mo2 -62.7(8) . . . . ?
O22 Mo8 O5 Mo2 39.7(14) . . . . ?
O23 Mo8 O5 Mo2 88.9(7) . . . . ?
Mo7 Mo8 O5 Mo2 80.8(7) . . . . ?
O15 Mo10 O7 Mo6 -165.9(7) . . . . ?
O4 Mo10 O7 Mo6 -60.5(7) . . . . ?
O6 Mo10 O7 Mo6 37.5(13) . . . . ?
O30 Mo10 O7 Mo6 90.3(7) . . . . ?
Mo4 Mo10 O7 Mo6 80.6(7) . . . . ?
O11 Mo4 O8 Mo9 -165.9(7) . . . . ?
O33 Mo4 O8 Mo9 -59.3(7) . . . . ?
O30 Mo4 O8 Mo9 41.2(14) . . . . ?
O6 Mo4 O8 Mo9 91.7(7) . . . . ?
Mo10 Mo4 O8 Mo9 82.5(7) . . . . ?
O18 Mo8 O10 Mo3 168.8(7) . . . . ?
O5 Mo8 O10 Mo3 62.2(7) . . . . ?
O22 Mo8 O10 Mo3 -89.9(7) . . . . ?
O23 Mo8 O10 Mo3 -40.8(13) . . . . ?
Mo7 Mo8 O10 Mo3 -81.4(7) . . . . ?
O35 P1 O27 Mo5 -3.4(8) . . . . ?
O36 P1 O27 Mo5 117.9(6) . . . . ?
O39 P1 O27 Mo5 -122.4(6) . . . . ?
O11 Mo4 O33 Mo11 165.3(7) . . . . ?
O8 Mo4 O33 Mo11 59.0(7) . . . . ?
O30 Mo4 O33 Mo11 -91.9(7) . . . . ?
O6 Mo4 O33 Mo11 -41.4(13) . . . . ?
Mo10 Mo4 O33 Mo11 -82.6(7) . . . . ?
O36 P1 O35 Mo9 -118.2(6) . . . . ?
O39 P1 O35 Mo9 119.6(7) . . . . ?
O27 P1 O35 Mo9 3.5(8) . . . . ?
O35 P1 O39 Mo12 -117.3(7) . . . . ?
O36 P1 O39 Mo12 120.0(7) . . . . ?
O27 P1 O39 Mo12 -0.6(8) . . . . ?
C3 N1 C1 C2 1(3) . . . . ?
Zn2 N1 C1 C2 179(2) . . . . ?
N1 C1 C2 N2 -3(4) . . . . ?
C3 N2 C2 C1 4(3) . . . . ?
Zn1 N2 C2 C1 178(2) 7_354 . . . ?
C2 N2 C3 N1 -4(3) . . . . ?
Zn1 N2 C3 N1 -176.0(18) 7_354 . . . ?
C1 N1 C3 N2 2(3) . . . . ?
Zn2 N1 C3 N2 -175.9(17) . . . . ?
C6 N3 C4 C5 -3(2) . . . . ?
Zn4 N3 C4 C5 178.3(14) . . . . ?
C6 N4 C5 C4 -2(3) . . . . ?
N3 C4 C5 N4 3(3) . . . . ?
C4 N3 C6 N4 1(3) . . . . ?
Zn4 N3 C6 N4 -179.6(16) . . . . ?
C5 N4 C6 N3 1(3) . . . . ?
C9 N5 C7 C8 0(3) . . . . ?
Zn3 N5 C7 C8 -178.7(15) . . . . ?
N5 C7 C8 N6 0(3) . . . . ?
C9 N6 C8 C7 -1(3) . . . . ?
C8 N6 C9 N5 1(3) . . . . ?
C7 N5 C9 N6 0(2) . . . . ?
Zn3 N5 C9 N6 178.0(14) . . . . ?
C5A N1A C1A C2A -55(8) . . . . ?
C9A N1A C1A C2A 74(8) . . . . ?
C13A N1A C1A C2A -172(7) . . . . ?
N1A C1A C2A C3A 168(5) . . . . ?
C1A C2A C3A C4A -171(7) . . . . ?
C9A N1A C5A C6A -110(9) . . . . ?
C1A N1A C5A C6A 19(10) . . . . ?
C13A N1A C5A C6A 137(8) . . . . ?
N1A C5A C6A C7A -149(7) . . . . ?
C5A C6A C7A C8A 179(8) . . . . ?
C5A N1A C9A C10A -80(12) . . . . ?
C1A N1A C9A C10A 151(11) . . . . ?
C13A N1A C9A C10A 35(12) . . . . ?
N1A C9A C10A C11A -165(8) . . . . ?
C9A C10A C11A C12A -175(10) . . . . ?
C5A N1A C13A C14A 170(5) . . . . ?
C9A N1A C13A C14A 52(6) . . . . ?
C1A N1A C13A C14A -68(6) . . . . ?
N1A C13A C14A C15A 179(4) . . . . ?
C13A C14A C15A C16A -174(5) . . . . ?
C29A N2A C17A C18A 59(8) . . . . ?
C21A N2A C17A C18A -52(8) . . . . ?
C25A N2A C17A C18A -171(6) . . . . ?
N2A C17A C18A C19A -157(5) . . . . ?
C17A C18A C19A C20A 177(6) . . . . ?
C29A N2A C21A C22A -175(5) . . . . ?
C25A N2A C21A C22A 60(6) . . . . ?
C17A N2A C21A C22A -59(6) . . . . ?
N2A C21A C22A C23A 180(5) . . . . ?
C21A C22A C23A C24A 176(13) . . . . ?
C29A N2A C25A C26A 49(9) . . . . ?
C21A N2A C25A C26A 163(7) . . . . ?
C17A N2A C25A C26A -75(8) . . . . ?
N2A C25A C26A C27A -169(7) . . . . ?
C25A C26A C27A C28A -132(9) . . . . ?
C21A N2A C29A C30A -61(11) . . . . ?
C25A N2A C29A C30A 57(12) . . . . ?
C17A N2A C29A C30A 180(10) . . . . ?
N2A C29A C30A C31A 134(13) . . . . ?
C29A C30A C31A C32A 57(22) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5A O38 0.93 1.86 2.788(18) 174.5 10_468 yes
C8 H8A O4 0.93 2.57 3.17(2) 122.2 11_667 yes

_refine_diff_density_max         1.579
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.224

####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2120946'
loop_
_audit_author_name
_audit_author_address
'Shenzhen Chang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Compound_2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H56 K Mo12 N10 O40 P Zn4'
_chemical_formula_weight         2715.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.2512(4)
_cell_length_b                   17.3920(4)
_cell_length_c                   26.0369(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.7360(10)
_cell_angle_gamma                90
_cell_volume                     6408.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11261
_cell_measurement_theta_min      2.322
_cell_measurement_theta_max      24.997

_exptl_crystal_description       strip
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.815
_exptl_crystal_F_000             5208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.920
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46781
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11261
_reflns_number_gt                7693
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+64.6386P] 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         11261
_refine_ls_number_parameters     911
_refine_ls_number_restraints     574
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.71527(14) 0.83330(14) 0.78987(7) 0.0072(4) Uani 1 1 d . . . . .
Mo1 Mo 0.54210(5) 0.93553(4) 0.70034(3) 0.01019(17) Uani 1 1 d . . . . .
Mo2 Mo 0.91560(5) 0.83375(5) 0.70489(3) 0.00870(15) Uani 1 1 d . . . . .
Mo3 Mo 0.62198(5) 0.74234(4) 0.90685(3) 0.00920(17) Uani 1 1 d . . . . .
Mo4 Mo 0.94439(5) 0.93382(4) 0.81947(3) 0.00920(17) Uani 1 1 d . . . . .
Mo5 Mo 0.80799(5) 1.01183(4) 0.85585(3) 0.00904(17) Uani 1 1 d . . . . .
Mo6 Mo 0.62108(5) 0.92603(4) 0.90635(3) 0.00894(17) Uani 1 1 d . . . . .
Mo7 Mo 0.94284(5) 0.73174(4) 0.81772(3) 0.00951(17) Uani 1 1 d . . . . .
Mo8 Mo 0.70837(5) 0.83270(5) 0.64425(2) 0.00809(15) Uani 1 1 d . . . . .
Mo9 Mo 0.53983(5) 0.73194(4) 0.70115(3) 0.00945(17) Uani 1 1 d . . . . .
Mo10 Mo 0.57984(5) 1.01137(4) 0.78735(3) 0.00884(17) Uani 1 1 d . . . . .
Mo11 Mo 0.57472(5) 0.65528(4) 0.78734(3) 0.00895(17) Uani 1 1 d . . . . .
Mo12 Mo 0.80429(5) 0.65642(4) 0.85300(3) 0.00910(17) Uani 1 1 d . . . . .
Zn1 Zn 0.84058(7) 0.83357(6) 0.92089(3) 0.0112(2) Uani 1 1 d . . . . .
Zn2 Zn 0.46666(6) 0.83540(6) 0.81203(3) 0.0107(2) Uani 1 1 d . . . . .
Zn3 Zn 0.77866(6) 0.66502(6) 0.71165(3) 0.0097(2) Uani 1 1 d . . . . .
Zn4 Zn 0.78312(7) 1.00096(6) 0.71411(3) 0.0092(2) Uani 1 1 d . . . . .
K1 K 0.2541(2) 0.61006(17) 1.01785(11) 0.0531(8) Uani 1 1 d . . . . .
O1 O 0.7262(4) 0.6824(3) 0.9115(2) 0.0127(14) Uani 1 1 d . . . . .
O2 O 0.8797(4) 0.9200(3) 0.8817(2) 0.0136(14) Uani 1 1 d . . . . .
O3 O 0.7277(4) 0.9834(3) 0.9119(2) 0.0116(13) Uani 1 1 d . . . . .
O4 O 0.6240(4) 0.7544(3) 0.6454(2) 0.0102(13) Uani 1 1 d . . . . .
O5 O 0.9669(4) 0.7556(3) 0.7442(2) 0.0125(14) Uani 1 1 d . . . . .
O6 O 0.5499(4) 0.9856(3) 0.8594(2) 0.0122(13) Uani 1 1 d . . . . .
O7 O 0.5495(4) 0.6815(3) 0.8604(2) 0.0119(13) Uani 1 1 d . . . . .
O8 O 0.9647(4) 0.9126(3) 0.7449(2) 0.0120(13) Uani 1 1 d . . . . .
O9 O 0.6546(4) 0.8334(3) 0.73603(19) 0.0118(12) Uani 1 1 d . . . . .
O10 O 0.6231(4) 0.9100(3) 0.6438(2) 0.0120(13) Uani 1 1 d . . . . .
O11 O 0.7340(4) 0.8314(4) 0.5819(2) 0.0159(13) Uani 1 1 d . U . . .
O12 O 0.5767(4) 0.9411(3) 0.9624(2) 0.0166(14) Uani 1 1 d . . . . .
O13 O 0.4605(4) 0.6746(4) 0.6678(2) 0.0159(13) Uani 1 1 d . . . . .
O14 O 0.9784(4) 0.8348(4) 0.6539(2) 0.0160(13) Uani 1 1 d . . . . .
O15 O 1.0365(4) 0.9911(3) 0.8370(2) 0.0174(14) Uani 1 1 d . . . . .
O16 O 0.4635(4) 0.9935(4) 0.6680(2) 0.0160(14) Uani 1 1 d . . . . .
O17 O 0.5001(4) 0.5818(3) 0.7759(2) 0.0146(14) Uani 1 1 d . . . . .
O18 O 0.5075(4) 1.0859(3) 0.7746(2) 0.0137(14) Uani 1 1 d . . . . .
O19 O 0.8633(4) 0.5818(3) 0.8809(2) 0.0159(14) Uani 1 1 d . . . . .
O20 O 0.5759(4) 0.7263(3) 0.9624(2) 0.0160(14) Uani 1 1 d . U . . .
O21 O 0.8697(4) 1.0863(3) 0.8837(2) 0.0152(14) Uani 1 1 d . . . . .
O22 O 1.0338(4) 0.6741(4) 0.8366(2) 0.0165(14) Uani 1 1 d . . . . .
O23 O 0.4781(4) 0.8343(4) 0.6815(2) 0.0157(13) Uani 1 1 d . . . . .
O24 O 0.7042(4) 0.8331(3) 0.9241(2) 0.0129(12) Uani 1 1 d . . . . .
O25 O 0.8054(4) 0.9038(3) 0.6795(2) 0.0130(14) Uani 1 1 d . . . . .
O26 O 1.0019(4) 0.8320(3) 0.8342(2) 0.0111(12) Uani 1 1 d . . . . .
O27 O 0.5468(4) 0.8333(3) 0.87728(19) 0.0097(11) Uani 1 1 d . U . . .
O28 O 0.8055(4) 0.7639(3) 0.6802(2) 0.0099(14) Uani 1 1 d . . . . .
O29 O 0.8431(4) 1.0001(3) 0.7862(2) 0.0099(12) Uani 1 1 d . . . . .
O30 O 0.4998(4) 0.9210(3) 0.7683(2) 0.0110(13) Uani 1 1 d . . . . .
O31 O 0.8055(4) 0.5684(3) 0.6788(2) 0.0109(14) Uani 1 1 d . . . . .
O32 O 0.8215(4) 0.8330(3) 0.78427(19) 0.0087(11) Uani 1 1 d . . . . .
O33 O 0.6908(4) 0.9061(3) 0.8198(2) 0.0088(13) Uani 1 1 d . . . . .
O34 O 0.6907(4) 0.7592(3) 0.8195(2) 0.0114(14) Uani 1 1 d . . . . .
O35 O 0.8406(4) 0.6665(4) 0.7833(2) 0.0110(12) Uani 1 1 d . . . . .
O36 O 0.8763(4) 0.7477(3) 0.8784(2) 0.0106(13) Uani 1 1 d . . . . .
O37 O 0.8114(4) 1.0967(3) 0.6790(2) 0.0105(13) Uani 1 1 d . . . . .
O38 O 0.4976(4) 0.7479(3) 0.7690(2) 0.0094(13) Uani 1 1 d . . . . .
O39 O 0.6494(4) 0.9995(3) 0.7269(2) 0.0110(12) Uani 1 1 d . . . . .
O40 O 0.6456(4) 0.6661(3) 0.7276(2) 0.0112(12) Uani 1 1 d . . . . .
N1 N 0.3270(5) 0.8451(4) 0.8036(3) 0.0194(17) Uani 1 1 d . U . . .
N2 N 0.2798(9) 0.6752(7) 0.9599(4) 0.060(3) Uani 1 1 d . U . . .
N3 N 0.1733(5) 0.8449(4) 0.8052(3) 0.0236(18) Uani 1 1 d . U . . .
H3B H 0.117582 0.835149 0.815095 0.028 Uiso 1 1 calc R U . . .
N4 N 0.9181(5) 0.8037(4) 0.9860(3) 0.0163(16) Uani 1 1 d . U . . .
N5 N 1.0198(6) 0.7970(5) 1.0546(3) 0.0242(18) Uani 1 1 d . U . . .
H5C H 1.061687 0.811263 1.080450 0.029 Uiso 1 1 calc R U . . .
N8 N 0.3313(5) 0.1580(5) 0.8880(3) 0.0224(18) Uani 1 1 d . . . . .
C1 C 0.2762(8) 0.1058(6) 0.7952(4) 0.0297(19) Uani 1 1 d . U . . .
H1A H 0.340017 0.082812 0.797033 0.036 Uiso 1 1 calc R U . . .
H1B H 0.231356 0.065063 0.802908 0.036 Uiso 1 1 calc R U . . .
C2 C 0.9327(8) 0.7282(6) 0.9992(4) 0.033(2) Uani 1 1 d . U . . .
H2A H 0.903844 0.685876 0.980351 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3456(8) 0.7290(6) 0.8883(4) 0.035(2) Uani 1 1 d . U . . .
H3A H 0.396966 0.732352 0.868182 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6764(8) 0.1554(6) 0.9660(4) 0.036(3) Uani 1 1 d . U . . .
H4A H 0.739139 0.169934 0.957362 0.054 Uiso 1 1 calc R U . . .
H4B H 0.663323 0.182674 0.997295 0.054 Uiso 1 1 calc R U . . .
H4C H 0.674666 0.099792 0.972048 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3007(8) 0.2181(6) 0.9249(4) 0.0323(18) Uani 1 1 d . U . . .
H5A H 0.231409 0.214073 0.925006 0.039 Uiso 1 1 calc R U . . .
H5B H 0.330408 0.205771 0.960183 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2762(7) 0.1701(6) 0.8350(4) 0.0300(17) Uani 1 1 d . U . . .
H6A H 0.301211 0.216941 0.819855 0.036 Uiso 1 1 calc R U . . .
H6B H 0.209740 0.180717 0.840142 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2089(8) -0.0237(6) 0.9322(4) 0.034(2) Uani 1 1 d . U . . .
H7A H 0.267769 -0.041239 0.952828 0.041 Uiso 1 1 calc R U . . .
H7B H 0.203003 -0.051561 0.898797 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2434(9) 0.0769(7) 0.6997(4) 0.045(3) Uani 1 1 d . U . . .
H8A H 0.224637 0.100810 0.665967 0.068 Uiso 1 1 calc R U . . .
H8B H 0.305813 0.053137 0.699757 0.068 Uiso 1 1 calc R U . . .
H8C H 0.197161 0.037446 0.706194 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2855(7) 0.8870(6) 0.7617(4) 0.033(2) Uani 1 1 d . U . . .
H9A H 0.317713 0.911718 0.736395 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5034(7) 0.1560(6) 0.9317(4) 0.0285(18) Uani 1 1 d . U . . .
H10A H 0.483707 0.189787 0.959062 0.034 Uiso 1 1 calc R U . . .
H10B H 0.501948 0.102157 0.943917 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2018(9) 0.7181(7) 0.9467(5) 0.047(2) Uani 1 1 d . U . . .
H11A H 0.151511 0.714766 0.967594 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3511(8) 0.6807(7) 0.9311(4) 0.040(2) Uani 1 1 d . U . . .
H12A H 0.406545 0.651038 0.939957 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1917(8) 0.7653(7) 0.9057(4) 0.040(2) Uani 1 1 d . U . . .
H13A H 0.134890 0.793666 0.897684 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1901(8) 0.8865(6) 0.7633(4) 0.035(2) Uani 1 1 d . U . . .
H14A H 0.143987 0.910908 0.739457 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9937(8) 0.7222(6) 1.0426(4) 0.040(3) Uani 1 1 d . U . . .
H15A H 1.014181 0.676694 1.060769 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1239(7) -0.0446(6) 0.9613(4) 0.033(3) Uani 1 1 d . U . . .
H16A H 0.122630 -0.100258 0.966812 0.049 Uiso 1 1 calc R U . . .
H16B H 0.129988 -0.018148 0.994735 0.049 Uiso 1 1 calc R U . . .
H16C H 0.065190 -0.028474 0.940678 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2476(9) 0.1376(7) 0.7416(4) 0.039(2) Uani 1 1 d . U . . .
H17A H 0.293342 0.177797 0.734271 0.047 Uiso 1 1 calc R U . . .
H17B H 0.184763 0.162117 0.740704 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2163(7) 0.0618(6) 0.9219(4) 0.0283(18) Uani 1 1 d . U . . .
H18A H 0.203362 0.091322 0.952825 0.034 Uiso 1 1 calc R U . . .
H18B H 0.169392 0.076933 0.892587 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2555(7) 0.8215(6) 0.8284(4) 0.0303(18) Uani 1 1 d . U . . .
C20 C 0.2644(8) 0.7725(6) 0.8751(4) 0.0317(18) Uani 1 1 d . U . . .
C21 C 0.3157(7) 0.0786(6) 0.9093(4) 0.0266(17) Uani 1 1 d . U . . .
H21A H 0.360055 0.071463 0.941107 0.032 Uiso 1 1 calc R U . . .
H21B H 0.332041 0.040150 0.883746 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4353(7) 0.1652(6) 0.8826(4) 0.0266(16) Uani 1 1 d . U . . .
H22A H 0.446109 0.216440 0.867739 0.032 Uiso 1 1 calc R U . . .
H22B H 0.451427 0.126269 0.857349 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6025(6) 0.1765(6) 0.9216(4) 0.026(2) Uani 1 1 d . U . . .
H23A H 0.605807 0.232489 0.915220 0.031 Uiso 1 1 calc R U . . .
H23B H 0.617144 0.149649 0.889986 0.031 Uiso 1 1 calc R U . . .
C24 C 0.9720(6) 0.8438(5) 1.0213(3) 0.0194(19) Uani 1 1 d . U . . .
H24A H 0.975632 0.898362 1.022417 0.023 Uiso 1 1 calc R U . . .
C25 C 0.2658(14) 0.4371(10) 0.9175(7) 0.103(4) Uani 1 1 d . U . . .
H25A H 0.230327 0.470862 0.938330 0.155 Uiso 1 1 calc R U . . .
H25B H 0.329716 0.457573 0.916776 0.155 Uiso 1 1 calc R U . . .
H25C H 0.233635 0.434364 0.882149 0.155 Uiso 1 1 calc R U . . .
C26 C 0.2717(11) 0.3580(7) 0.9408(5) 0.059(3) Uani 1 1 d . U . . .
H26A H 0.302439 0.362086 0.976806 0.070 Uiso 1 1 calc R U . . .
H26B H 0.206610 0.338939 0.942270 0.070 Uiso 1 1 calc R U . . .
C27 C 0.3241(9) 0.2997(7) 0.9130(5) 0.046(2) Uani 1 1 d . U . . .
H27A H 0.392787 0.307785 0.922370 0.055 Uiso 1 1 calc R U . . .
H27B H 0.309930 0.308302 0.875344 0.055 Uiso 1 1 calc R U . . .
N6 N 0.3657(7) 0.5591(5) 1.0359(3) 0.060(3) Uani 1 1 d G U . . .
C28 C 0.4566(7) 0.5573(6) 1.0498(4) 0.069(3) Uani 1 1 d G U . . .
H28A H 0.502340 0.589291 1.036756 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4737(8) 0.5039(6) 1.0848(4) 0.080(4) Uani 1 1 d G U . . .
H29A H 0.534078 0.490143 1.101746 0.096 Uiso 1 1 calc R U . . .
N7 N 0.3933(9) 0.4726(5) 1.0925(4) 0.088(4) Uani 1 1 d G U . . .
H7C H 0.385536 0.435100 1.114325 0.106 Uiso 1 1 calc R U . . .
C30 C 0.3266(7) 0.5067(6) 1.0623(4) 0.084(3) Uani 1 1 d G U . . .
H30A H 0.260974 0.495443 1.059924 0.101 Uiso 1 1 calc R U . . .
C31 C 0.0867(18) 0.5497(17) 0.9462(6) 0.068(3) Uani 0.5 1 d D U P A 1
C31A C 0.100(2) 0.5760(17) 0.9201(11) 0.062(3) Uani 0.5 1 d . U P A 2
N9 N 0.1354(9) 0.5561(8) 0.9952(5) 0.093(3) Uani 1 1 d D U . . .
C32 C 0.0821(12) 0.5236(10) 1.0313(5) 0.086(3) Uani 1 1 d D U . . .
N10 N 0.0102(17) 0.4855(17) 1.0024(8) 0.083(5) Uani 0.5 1 d D U P A .
C33 C 0.0107(11) 0.5050(10) 0.9515(5) 0.086(3) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O32 1.538(5) . ?
P1 O33 1.548(6) . ?
P1 O9 1.558(5) . ?
P1 O34 1.563(6) . ?
Mo1 O16 1.661(6) . ?
Mo1 O30 1.950(6) . ?
Mo1 O39 1.951(6) . ?
Mo1 O23 2.017(6) . ?
Mo1 O10 2.023(6) . ?
Mo1 O9 2.498(6) . ?
Mo1 Mo10 2.6222(10) . ?
Mo2 O14 1.685(5) . ?
Mo2 O5 1.804(6) . ?
Mo2 O8 1.811(6) . ?
Mo2 O28 2.028(6) . ?
Mo2 O25 2.036(6) . ?
Mo2 Mo8 3.1814(9) . ?
Mo3 O20 1.679(6) . ?
Mo3 O1 1.807(6) . ?
Mo3 O7 1.832(6) . ?
Mo3 O24 1.985(6) . ?
Mo3 O27 2.013(5) . ?
Mo3 Mo6 3.1948(9) . ?
Mo4 O15 1.668(6) . ?
Mo4 O29 1.966(6) . ?
Mo4 O26 1.969(6) . ?
Mo4 O2 1.972(6) . ?
Mo4 O8 2.031(6) . ?
Mo4 Mo5 2.6361(11) . ?
Mo5 O21 1.682(6) . ?
Mo5 O29 1.947(5) . ?
Mo5 O2 1.971(6) . ?
Mo5 O31 2.014(6) 2_656 ?
Mo5 O3 2.019(6) . ?
Mo6 O12 1.678(6) . ?
Mo6 O3 1.810(6) . ?
Mo6 O6 1.817(5) . ?
Mo6 O24 2.025(6) . ?
Mo6 O27 2.026(6) . ?
Mo7 O22 1.667(6) . ?
Mo7 O36 1.955(6) . ?
Mo7 O26 1.962(6) . ?
Mo7 O35 1.976(6) . ?
Mo7 O5 2.027(6) . ?
Mo7 Mo12 2.6238(11) . ?
Mo8 O11 1.707(5) . ?
Mo8 O10 1.811(6) . ?
Mo8 O4 1.820(6) . ?
Mo8 O28 1.979(6) . ?
Mo8 O25 1.996(6) . ?
Mo8 K1 3.571(3) 4_675 ?
Mo9 O13 1.673(6) . ?
Mo9 O38 1.951(6) . ?
Mo9 O40 1.953(6) . ?
Mo9 O23 2.024(6) . ?
Mo9 O4 2.026(6) . ?
Mo9 O9 2.503(6) . ?
Mo9 Mo11 2.6077(10) . ?
Mo10 O18 1.666(6) . ?
Mo10 O39 1.966(5) . ?
Mo10 O30 1.971(6) . ?
Mo10 O6 2.023(6) . ?
Mo10 O31 2.024(6) 2_656 ?
Mo10 O33 2.500(6) . ?
Mo11 O17 1.667(6) . ?
Mo11 O40 1.961(5) . ?
Mo11 O38 1.977(6) . ?
Mo11 O37 2.026(6) 2_646 ?
Mo11 O7 2.029(5) . ?
Mo12 O19 1.667(6) . ?
Mo12 O35 1.952(5) . ?
Mo12 O36 1.962(6) . ?
Mo12 O1 2.039(6) . ?
Mo12 O37 2.043(6) 2_646 ?
Mo12 O34 2.499(6) . ?
Zn1 O2 1.935(6) . ?
Zn1 O24 1.956(6) . ?
Zn1 O36 1.962(6) . ?
Zn1 N4 1.980(7) . ?
Zn2 O27 1.933(5) . ?
Zn2 O30 1.966(6) . ?
Zn2 O38 1.970(6) . ?
Zn2 N1 1.984(7) . ?
Zn3 O31 1.943(6) . ?
Zn3 O28 1.962(6) . ?
Zn3 O35 1.969(5) . ?
Zn3 O40 1.988(6) . ?
Zn4 O25 1.959(6) . ?
Zn4 O37 1.963(6) . ?
Zn4 O29 1.970(5) . ?
Zn4 O39 1.973(6) . ?
K1 N6 1.833(10) . ?
K1 N2 1.957(10) . ?
K1 N9 1.964(12) . ?
K1 O11 2.002(6) 4_576 ?
K1 C30 2.314(12) . ?
K1 C11 2.682(13) . ?
K1 C32 2.932(17) . ?
K1 C31 3.04(2) . ?
K1 C12 3.043(11) . ?
K1 C28 3.049(11) . ?
K1 C31A 3.22(3) . ?
N1 C19 1.334(12) . ?
N1 C9 1.385(12) . ?
N2 C12 1.334(15) . ?
N2 C11 1.350(16) . ?
N3 C19 1.318(12) . ?
N3 C14 1.353(12) . ?
N3 H3B 0.8800 . ?
N4 C24 1.325(11) . ?
N4 C2 1.368(12) . ?
N5 C24 1.321(11) . ?
N5 C15 1.380(13) . ?
N5 H5C 0.8800 . ?
N8 C22 1.510(12) . ?
N8 C21 1.513(12) . ?
N8 C5 1.518(12) . ?
N8 C6 1.519(12) . ?
C1 C17 1.512(14) . ?
C1 C6 1.523(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C15 1.347(13) . ?
C2 H2A 0.9500 . ?
C3 C12 1.390(14) . ?
C3 C20 1.391(15) . ?
C3 H3A 0.9500 . ?
C4 C23 1.514(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C27 1.499(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C18 1.516(14) . ?
C7 C16 1.545(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C17 1.515(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.365(14) . ?
C9 H9A 0.9500 . ?
C10 C23 1.509(13) . ?
C10 C22 1.520(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.341(15) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C20 1.385(15) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.520(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.477(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.501(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.495(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N6 C28 1.304(6) . ?
N6 C30 1.304(6) . ?
C28 C29 1.304(6) . ?
C28 H28A 0.9500 . ?
C29 N7 1.304(6) . ?
C29 H29A 0.9500 . ?
N7 C30 1.305(6) . ?
N7 H7C 0.8800 . ?
C30 H30A 0.9500 . ?
C31 C33 1.352(16) . ?
C31 N9 1.383(15) . ?
C31A C33 2.01(3) . ?
N9 C32 1.396(13) . ?
C32 N10 1.369(17) . ?
C32 N10 1.50(3) 3_567 ?
C32 C33 1.53(2) 3_567 ?
N10 N10 0.59(7) 3_567 ?
N10 C33 1.28(3) 3_567 ?
N10 C33 1.370(17) . ?

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
O32 P1 O33 109.4(3) . . ?
O32 P1 O9 111.3(3) . . ?
O33 P1 O9 108.5(3) . . ?
O32 P1 O34 108.9(3) . . ?
O33 P1 O34 110.4(3) . . ?
O9 P1 O34 108.2(3) . . ?
O16 Mo1 O30 106.0(3) . . ?
O16 Mo1 O39 106.7(3) . . ?
O30 Mo1 O39 93.7(2) . . ?
O16 Mo1 O23 98.5(3) . . ?
O30 Mo1 O23 85.9(2) . . ?
O39 Mo1 O23 153.8(2) . . ?
O16 Mo1 O10 100.0(3) . . ?
O30 Mo1 O10 153.4(2) . . ?
O39 Mo1 O10 83.9(2) . . ?
O23 Mo1 O10 85.0(2) . . ?
O16 Mo1 O9 170.2(2) . . ?
O30 Mo1 O9 79.8(2) . . ?
O39 Mo1 O9 80.3(2) . . ?
O23 Mo1 O9 73.9(2) . . ?
O10 Mo1 O9 73.6(2) . . ?
O16 Mo1 Mo10 100.9(2) . . ?
O30 Mo1 Mo10 48.38(17) . . ?
O39 Mo1 Mo10 48.21(16) . . ?
O23 Mo1 Mo10 133.64(16) . . ?
O10 Mo1 Mo10 131.46(16) . . ?
O9 Mo1 Mo10 88.78(13) . . ?
O14 Mo2 O5 103.7(3) . . ?
O14 Mo2 O8 103.8(3) . . ?
O5 Mo2 O8 98.1(2) . . ?
O14 Mo2 O28 102.7(3) . . ?
O5 Mo2 O28 88.6(2) . . ?
O8 Mo2 O28 150.1(2) . . ?
O14 Mo2 O25 101.5(3) . . ?
O5 Mo2 O25 151.8(2) . . ?
O8 Mo2 O25 88.0(2) . . ?
O28 Mo2 O25 73.5(2) . . ?
O14 Mo2 Mo8 99.05(19) . . ?
O5 Mo2 Mo8 124.62(18) . . ?
O8 Mo2 Mo8 124.26(18) . . ?
O28 Mo2 Mo8 36.92(16) . . ?
O25 Mo2 Mo8 37.46(17) . . ?
O20 Mo3 O1 104.4(3) . . ?
O20 Mo3 O7 103.0(3) . . ?
O1 Mo3 O7 96.1(3) . . ?
O20 Mo3 O24 102.6(3) . . ?
O1 Mo3 O24 89.1(2) . . ?
O7 Mo3 O24 151.7(2) . . ?
O20 Mo3 O27 102.4(2) . . ?
O1 Mo3 O27 151.1(2) . . ?
O7 Mo3 O27 88.2(2) . . ?
O24 Mo3 O27 74.6(2) . . ?
O20 Mo3 Mo6 99.7(2) . . ?
O1 Mo3 Mo6 125.44(18) . . ?
O7 Mo3 Mo6 125.00(17) . . ?
O24 Mo3 Mo6 37.62(16) . . ?
O27 Mo3 Mo6 37.86(16) . . ?
O15 Mo4 O29 106.5(3) . . ?
O15 Mo4 O26 100.8(3) . . ?
O29 Mo4 O26 151.6(2) . . ?
O15 Mo4 O2 106.1(3) . . ?
O29 Mo4 O2 92.5(2) . . ?
O26 Mo4 O2 87.4(2) . . ?
O15 Mo4 O8 100.0(3) . . ?
O29 Mo4 O8 82.3(2) . . ?
O26 Mo4 O8 85.4(2) . . ?
O2 Mo4 O8 153.8(2) . . ?
O15 Mo4 Mo5 100.6(2) . . ?
O29 Mo4 Mo5 47.34(16) . . ?
O26 Mo4 Mo5 134.43(16) . . ?
O2 Mo4 Mo5 48.04(17) . . ?
O8 Mo4 Mo5 129.13(16) . . ?
O21 Mo5 O29 107.7(3) . . ?
O21 Mo5 O2 104.6(3) . . ?
O29 Mo5 O2 93.1(2) . . ?
O21 Mo5 O31 99.7(3) . 2_656 ?
O29 Mo5 O31 85.1(2) . 2_656 ?
O2 Mo5 O31 154.9(2) . 2_656 ?
O21 Mo5 O3 100.9(3) . . ?
O29 Mo5 O3 151.3(2) . . ?
O2 Mo5 O3 82.5(2) . . ?
O31 Mo5 O3 87.2(2) 2_656 . ?
O21 Mo5 Mo4 100.4(2) . . ?
O29 Mo5 Mo4 47.97(16) . . ?
O2 Mo5 Mo4 48.06(17) . . ?
O31 Mo5 Mo4 132.67(16) 2_656 . ?
O3 Mo5 Mo4 129.66(16) . . ?
O12 Mo6 O3 104.0(3) . . ?
O12 Mo6 O6 105.0(3) . . ?
O3 Mo6 O6 97.9(3) . . ?
O12 Mo6 O24 101.3(3) . . ?
O3 Mo6 O24 87.7(2) . . ?
O6 Mo6 O24 150.9(2) . . ?
O12 Mo6 O27 102.4(3) . . ?
O3 Mo6 O27 150.0(2) . . ?
O6 Mo6 O27 88.6(2) . . ?
O24 Mo6 O27 73.5(2) . . ?
O12 Mo6 Mo3 98.9(2) . . ?
O3 Mo6 Mo3 123.25(18) . . ?
O6 Mo6 Mo3 125.04(18) . . ?
O24 Mo6 Mo3 36.75(16) . . ?
O27 Mo6 Mo3 37.58(15) . . ?
O22 Mo7 O36 106.3(3) . . ?
O22 Mo7 O26 99.8(3) . . ?
O36 Mo7 O26 86.2(2) . . ?
O22 Mo7 O35 107.2(3) . . ?
O36 Mo7 O35 92.6(2) . . ?
O26 Mo7 O35 152.1(2) . . ?
O22 Mo7 O5 100.9(3) . . ?
O36 Mo7 O5 152.4(2) . . ?
O26 Mo7 O5 84.8(2) . . ?
O35 Mo7 O5 83.5(2) . . ?
O22 Mo7 Mo12 100.8(2) . . ?
O36 Mo7 Mo12 48.05(17) . . ?
O26 Mo7 Mo12 133.49(16) . . ?
O35 Mo7 Mo12 47.69(16) . . ?
O5 Mo7 Mo12 130.58(16) . . ?
O11 Mo8 O10 102.9(3) . . ?
O11 Mo8 O4 102.8(3) . . ?
O10 Mo8 O4 96.4(2) . . ?
O11 Mo8 O28 103.1(3) . . ?
O10 Mo8 O28 151.9(2) . . ?
O4 Mo8 O28 88.1(2) . . ?
O11 Mo8 O25 103.4(3) . . ?
O10 Mo8 O25 88.3(2) . . ?
O4 Mo8 O25 151.6(2) . . ?
O28 Mo8 O25 75.4(2) . . ?
O11 Mo8 Mo2 100.5(2) . . ?
O10 Mo8 Mo2 125.57(18) . . ?
O4 Mo8 Mo2 124.96(17) . . ?
O28 Mo8 Mo2 37.99(16) . . ?
O25 Mo8 Mo2 38.34(17) . . ?
O11 Mo8 K1 17.0(2) . 4_675 ?
O10 Mo8 K1 89.00(18) . 4_675 ?
O4 Mo8 K1 114.59(18) . 4_675 ?
O28 Mo8 K1 114.30(17) . 4_675 ?
O25 Mo8 K1 93.42(17) . 4_675 ?
Mo2 Mo8 K1 101.34(5) . 4_675 ?
O13 Mo9 O38 107.1(3) . . ?
O13 Mo9 O40 106.3(3) . . ?
O38 Mo9 O40 94.1(2) . . ?
O13 Mo9 O23 98.4(3) . . ?
O38 Mo9 O23 86.1(2) . . ?
O40 Mo9 O23 154.1(2) . . ?
O13 Mo9 O4 99.4(2) . . ?
O38 Mo9 O4 153.1(2) . . ?
O40 Mo9 O4 82.4(2) . . ?
O23 Mo9 O4 85.8(2) . . ?
O13 Mo9 O9 169.1(2) . . ?
O38 Mo9 O9 80.1(2) . . ?
O40 Mo9 O9 80.9(2) . . ?
O23 Mo9 O9 73.6(2) . . ?
O4 Mo9 O9 73.0(2) . . ?
O13 Mo9 Mo11 101.0(2) . . ?
O38 Mo9 Mo11 48.85(16) . . ?
O40 Mo9 Mo11 48.36(16) . . ?
O23 Mo9 Mo11 134.44(16) . . ?
O4 Mo9 Mo11 130.23(16) . . ?
O9 Mo9 Mo11 89.87(12) . . ?
O18 Mo10 O39 106.3(3) . . ?
O18 Mo10 O30 104.1(3) . . ?
O39 Mo10 O30 92.6(2) . . ?
O18 Mo10 O6 99.5(3) . . ?
O39 Mo10 O6 154.1(2) . . ?
O30 Mo10 O6 83.0(2) . . ?
O18 Mo10 O31 98.9(3) . 2_656 ?
O39 Mo10 O31 86.7(2) . 2_656 ?
O30 Mo10 O31 156.2(2) . 2_656 ?
O6 Mo10 O31 87.3(2) . 2_656 ?
O18 Mo10 O33 171.7(2) . . ?
O39 Mo10 O33 80.5(2) . . ?
O30 Mo10 O33 79.9(2) . . ?
O6 Mo10 O33 73.6(2) . . ?
O31 Mo10 O33 76.4(2) 2_656 . ?
O18 Mo10 Mo1 99.2(2) . . ?
O39 Mo10 Mo1 47.73(17) . . ?
O30 Mo10 Mo1 47.69(16) . . ?
O6 Mo10 Mo1 130.22(17) . . ?
O31 Mo10 Mo1 134.13(17) 2_656 . ?
O33 Mo10 Mo1 88.91(12) . . ?
O17 Mo11 O40 108.0(3) . . ?
O17 Mo11 O38 104.9(2) . . ?
O40 Mo11 O38 93.0(2) . . ?
O17 Mo11 O37 98.8(3) . 2_646 ?
O40 Mo11 O37 86.0(2) . 2_646 ?
O38 Mo11 O37 155.3(2) . 2_646 ?
O17 Mo11 O7 99.2(3) . . ?
O40 Mo11 O7 152.5(2) . . ?
O38 Mo11 O7 83.7(2) . . ?
O37 Mo11 O7 85.9(2) 2_646 . ?
O17 Mo11 Mo9 100.7(2) . . ?
O40 Mo11 Mo9 48.09(16) . . ?
O38 Mo11 Mo9 47.98(16) . . ?
O37 Mo11 Mo9 133.74(17) 2_646 . ?
O7 Mo11 Mo9 130.95(16) . . ?
O19 Mo12 O35 107.4(3) . . ?
O19 Mo12 O36 105.5(3) . . ?
O35 Mo12 O36 93.1(2) . . ?
O19 Mo12 O1 98.0(3) . . ?
O35 Mo12 O1 154.3(2) . . ?
O36 Mo12 O1 83.0(2) . . ?
O19 Mo12 O37 97.1(3) . 2_646 ?
O35 Mo12 O37 87.5(2) . 2_646 ?
O36 Mo12 O37 156.1(2) . 2_646 ?
O1 Mo12 O37 86.1(2) . 2_646 ?
O19 Mo12 O34 169.3(3) . . ?
O35 Mo12 O34 81.0(2) . . ?
O36 Mo12 O34 80.2(2) . . ?
O1 Mo12 O34 73.4(2) . . ?
O37 Mo12 O34 76.3(2) 2_646 . ?
O19 Mo12 Mo7 100.3(2) . . ?
O35 Mo12 Mo7 48.47(16) . . ?
O36 Mo12 Mo7 47.82(17) . . ?
O1 Mo12 Mo7 130.52(16) . . ?
O37 Mo12 Mo7 135.71(16) 2_646 . ?
O34 Mo12 Mo7 90.23(14) . . ?
O2 Zn1 O24 112.0(2) . . ?
O2 Zn1 O36 100.6(2) . . ?
O24 Zn1 O36 110.2(2) . . ?
O2 Zn1 N4 119.2(3) . . ?
O24 Zn1 N4 114.8(3) . . ?
O36 Zn1 N4 97.4(3) . . ?
O27 Zn2 O30 111.5(2) . . ?
O27 Zn2 O38 109.7(2) . . ?
O30 Zn2 O38 99.7(2) . . ?
O27 Zn2 N1 125.4(3) . . ?
O30 Zn2 N1 100.3(3) . . ?
O38 Zn2 N1 107.0(3) . . ?
O31 Zn3 O28 121.1(2) . . ?
O31 Zn3 O35 109.8(2) . . ?
O28 Zn3 O35 107.2(2) . . ?
O31 Zn3 O40 110.0(2) . . ?
O28 Zn3 O40 108.4(2) . . ?
O35 Zn3 O40 97.8(2) . . ?
O25 Zn4 O37 117.7(2) . . ?
O25 Zn4 O29 110.9(2) . . ?
O37 Zn4 O29 111.1(2) . . ?
O25 Zn4 O39 106.2(3) . . ?
O37 Zn4 O39 110.2(2) . . ?
O29 Zn4 O39 99.1(2) . . ?
N6 K1 N2 104.1(5) . . ?
N6 K1 N9 122.4(6) . . ?
N2 K1 N9 106.1(5) . . ?
N6 K1 O11 103.7(4) . 4_576 ?
N2 K1 O11 113.9(4) . 4_576 ?
N9 K1 O11 106.9(5) . 4_576 ?
N6 K1 C30 34.2(3) . . ?
N2 K1 C30 136.3(5) . . ?
N9 K1 C30 95.6(5) . . ?
O11 K1 C30 94.5(3) 4_576 . ?
N6 K1 C11 132.7(4) . . ?
N2 K1 C11 28.8(4) . . ?
N9 K1 C11 88.1(5) . . ?
O11 K1 C11 99.4(3) 4_576 . ?
C30 K1 C11 164.0(4) . . ?
N6 K1 C32 115.7(5) . . ?
N2 K1 C32 128.6(5) . . ?
N9 K1 C32 24.2(4) . . ?
O11 K1 C32 87.6(4) 4_576 . ?
C30 K1 C32 82.7(4) . . ?
C11 K1 C32 105.8(4) . . ?
N6 K1 C31 125.8(7) . . ?
N2 K1 C31 86.1(5) . . ?
N9 K1 C31 20.5(5) . . ?
O11 K1 C31 120.5(6) 4_576 . ?
C30 K1 C31 108.1(6) . . ?
C11 K1 C31 71.6(5) . . ?
C32 K1 C31 44.6(3) . . ?
N6 K1 C12 86.0(4) . . ?
N2 K1 C12 18.3(5) . . ?
N9 K1 C12 114.8(5) . . ?
O11 K1 C12 122.3(3) 4_576 . ?
C30 K1 C12 118.1(4) . . ?
C11 K1 C12 47.0(4) . . ?
C32 K1 C12 139.0(3) . . ?
C31 K1 C12 94.4(4) . . ?
N6 K1 C28 11.4(3) . . ?
N2 K1 C28 97.4(4) . . ?
N9 K1 C28 133.8(5) . . ?
O11 K1 C28 98.6(3) 4_576 . ?
C30 K1 C28 43.7(3) . . ?
C11 K1 C28 125.2(4) . . ?
C32 K1 C28 126.2(4) . . ?
C31 K1 C28 135.5(7) . . ?
C12 K1 C28 80.0(3) . . ?
N6 K1 C31A 127.3(6) . . ?
N2 K1 C31A 70.6(6) . . ?
N9 K1 C31A 35.9(6) . . ?
O11 K1 C31A 126.9(6) 4_576 . ?
C30 K1 C31A 118.4(6) . . ?
C11 K1 C31A 58.3(6) . . ?
C32 K1 C31A 59.8(6) . . ?
C12 K1 C31A 79.3(6) . . ?
C28 K1 C31A 134.2(6) . . ?
N6 K1 Mo8 98.3(3) . 4_576 ?
N2 K1 Mo8 128.4(4) . 4_576 ?
N9 K1 Mo8 99.6(4) . 4_576 ?
O11 K1 Mo8 14.44(18) 4_576 4_576 ?
C30 K1 Mo8 82.8(3) . 4_576 ?
C11 K1 Mo8 112.0(3) . 4_576 ?
C32 K1 Mo8 77.7(3) . 4_576 ?
C31 K1 Mo8 116.5(5) . 4_576 ?
C12 K1 Mo8 136.0(2) . 4_576 ?
C28 K1 Mo8 95.8(2) . 4_576 ?
Mo3 O1 Mo12 126.5(3) . . ?
Zn1 O2 Mo5 129.8(3) . . ?
Zn1 O2 Mo4 136.0(3) . . ?
Mo5 O2 Mo4 83.9(2) . . ?
Mo6 O3 Mo5 128.2(3) . . ?
Mo8 O4 Mo9 127.1(3) . . ?
Mo2 O5 Mo7 126.0(3) . . ?
Mo6 O6 Mo10 126.0(3) . . ?
Mo3 O7 Mo11 126.9(3) . . ?
Mo2 O8 Mo4 126.8(3) . . ?
P1 O9 Mo1 126.8(3) . . ?
P1 O9 Mo9 126.6(3) . . ?
Mo1 O9 Mo9 90.16(17) . . ?
Mo8 O10 Mo1 126.7(3) . . ?
Mo8 O11 K1 148.5(4) . 4_675 ?
Mo1 O23 Mo9 122.4(3) . . ?
Zn1 O24 Mo3 123.9(3) . . ?
Zn1 O24 Mo6 123.0(3) . . ?
Mo3 O24 Mo6 105.6(2) . . ?
Zn4 O25 Mo8 127.2(3) . . ?
Zn4 O25 Mo2 121.8(3) . . ?
Mo8 O25 Mo2 104.2(3) . . ?
Mo7 O26 Mo4 126.8(3) . . ?
Zn2 O27 Mo3 125.7(3) . . ?
Zn2 O27 Mo6 122.9(3) . . ?
Mo3 O27 Mo6 104.6(2) . . ?
Zn3 O28 Mo8 124.6(3) . . ?
Zn3 O28 Mo2 125.0(3) . . ?
Mo8 O28 Mo2 105.1(3) . . ?
Mo5 O29 Mo4 84.7(2) . . ?
Mo5 O29 Zn4 139.2(3) . . ?
Mo4 O29 Zn4 129.6(3) . . ?
Mo1 O30 Zn2 138.2(3) . . ?
Mo1 O30 Mo10 83.9(2) . . ?
Zn2 O30 Mo10 129.0(3) . . ?
Zn3 O31 Mo5 115.5(3) . 2_646 ?
Zn3 O31 Mo10 115.0(3) . 2_646 ?
Mo5 O31 Mo10 121.3(3) 2_646 2_646 ?
P1 O33 Mo10 126.9(3) . . ?
P1 O34 Mo12 126.1(3) . . ?
Mo12 O35 Zn3 137.8(3) . . ?
Mo12 O35 Mo7 83.8(2) . . ?
Zn3 O35 Mo7 131.5(3) . . ?
Mo7 O36 Zn1 138.3(3) . . ?
Mo7 O36 Mo12 84.1(2) . . ?
Zn1 O36 Mo12 130.2(3) . . ?
Zn4 O37 Mo11 115.0(3) . 2_656 ?
Zn4 O37 Mo12 114.9(3) . 2_656 ?
Mo11 O37 Mo12 119.2(3) 2_656 2_656 ?
Mo9 O38 Zn2 137.6(3) . . ?
Mo9 O38 Mo11 83.2(2) . . ?
Zn2 O38 Mo11 130.3(3) . . ?
Mo1 O39 Mo10 84.1(2) . . ?
Mo1 O39 Zn4 132.8(3) . . ?
Mo10 O39 Zn4 136.2(3) . . ?
Mo9 O40 Mo11 83.5(2) . . ?
Mo9 O40 Zn3 130.4(3) . . ?
Mo11 O40 Zn3 139.2(3) . . ?
C19 N1 C9 105.3(8) . . ?
C19 N1 Zn2 137.2(7) . . ?
C9 N1 Zn2 117.5(6) . . ?
C12 N2 C11 118.5(11) . . ?
C12 N2 K1 134.3(10) . . ?
C11 N2 K1 107.0(9) . . ?
C19 N3 C14 107.7(8) . . ?
C19 N3 H3B 126.1 . . ?
C14 N3 H3B 126.1 . . ?
C24 N4 C2 105.8(7) . . ?
C24 N4 Zn1 132.5(6) . . ?
C2 N4 Zn1 121.3(6) . . ?
C24 N5 C15 109.1(8) . . ?
C24 N5 H5C 125.5 . . ?
C15 N5 H5C 125.5 . . ?
C22 N8 C21 107.4(8) . . ?
C22 N8 C5 111.1(7) . . ?
C21 N8 C5 109.3(7) . . ?
C22 N8 C6 108.2(7) . . ?
C21 N8 C6 112.1(7) . . ?
C5 N8 C6 108.8(8) . . ?
C17 C1 C6 109.8(9) . . ?
C17 C1 H1A 109.7 . . ?
C6 C1 H1A 109.7 . . ?
C17 C1 H1B 109.7 . . ?
C6 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C15 C2 N4 110.4(9) . . ?
C15 C2 H2A 124.8 . . ?
N4 C2 H2A 124.8 . . ?
C12 C3 C20 119.5(11) . . ?
C12 C3 H3A 120.3 . . ?
C20 C3 H3A 120.3 . . ?
C23 C4 H4A 109.5 . . ?
C23 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C23 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C27 C5 N8 115.8(9) . . ?
C27 C5 H5A 108.3 . . ?
N8 C5 H5A 108.3 . . ?
C27 C5 H5B 108.3 . . ?
N8 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
N8 C6 C1 118.3(8) . . ?
N8 C6 H6A 107.7 . . ?
C1 C6 H6A 107.7 . . ?
N8 C6 H6B 107.7 . . ?
C1 C6 H6B 107.7 . . ?
H6A C6 H6B 107.1 . . ?
C18 C7 C16 113.0(9) . . ?
C18 C7 H7A 109.0 . . ?
C16 C7 H7A 109.0 . . ?
C18 C7 H7B 109.0 . . ?
C16 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C17 C8 H8A 109.5 . . ?
C17 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C17 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 N1 107.9(9) . . ?
C14 C9 H9A 126.0 . . ?
N1 C9 H9A 126.0 . . ?
C23 C10 C22 110.3(8) . . ?
C23 C10 H10A 109.6 . . ?
C22 C10 H10A 109.6 . . ?
C23 C10 H10B 109.6 . . ?
C22 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C13 C11 N2 123.2(12) . . ?
C13 C11 K1 166.8(10) . . ?
N2 C11 K1 44.2(6) . . ?
C13 C11 H11A 118.4 . . ?
N2 C11 H11A 118.4 . . ?
K1 C11 H11A 74.3 . . ?
N2 C12 C3 121.3(12) . . ?
N2 C12 K1 27.4(6) . . ?
C3 C12 K1 148.4(9) . . ?
N2 C12 H12A 119.4 . . ?
C3 C12 H12A 119.4 . . ?
K1 C12 H12A 92.1 . . ?
C11 C13 C20 119.7(12) . . ?
C11 C13 H13A 120.1 . . ?
C20 C13 H13A 120.1 . . ?
N3 C14 C9 107.4(9) . . ?
N3 C14 H14A 126.3 . . ?
C9 C14 H14A 126.3 . . ?
C2 C15 N5 104.4(9) . . ?
C2 C15 H15A 127.8 . . ?
N5 C15 H15A 127.8 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 C8 113.3(9) . . ?
C1 C17 H17A 108.9 . . ?
C8 C17 H17A 108.9 . . ?
C1 C17 H17B 108.9 . . ?
C8 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C7 C18 C21 108.3(9) . . ?
C7 C18 H18A 110.0 . . ?
C21 C18 H18A 110.0 . . ?
C7 C18 H18B 110.0 . . ?
C21 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N3 C19 N1 111.7(9) . . ?
N3 C19 C20 122.8(9) . . ?
N1 C19 C20 125.4(9) . . ?
C13 C20 C3 117.8(10) . . ?
C13 C20 C19 121.8(10) . . ?
C3 C20 C19 120.3(10) . . ?
N8 C21 C18 115.9(8) . . ?
N8 C21 H21A 108.3 . . ?
C18 C21 H21A 108.3 . . ?
N8 C21 H21B 108.3 . . ?
C18 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
N8 C22 C10 116.8(8) . . ?
N8 C22 H22A 108.1 . . ?
C10 C22 H22A 108.1 . . ?
N8 C22 H22B 108.1 . . ?
C10 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C10 C23 C4 113.0(8) . . ?
C10 C23 H23A 109.0 . . ?
C4 C23 H23A 109.0 . . ?
C10 C23 H23B 109.0 . . ?
C4 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N5 C24 N4 110.2(8) . . ?
N5 C24 H24A 124.9 . . ?
N4 C24 H24A 124.9 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 115.7(13) . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 C5 114.0(10) . . ?
C26 C27 H27A 108.7 . . ?
C5 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C5 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 N6 C30 108.0 . . ?
C28 N6 K1 152.4(7) . . ?
C30 N6 K1 93.5(7) . . ?
N6 C28 C29 108.0 . . ?
N6 C28 K1 16.2(4) . . ?
C29 C28 K1 119.9(4) . . ?
N6 C28 H28A 126.0 . . ?
C29 C28 H28A 126.0 . . ?
K1 C28 H28A 113.1 . . ?
N7 C29 C28 108.0 . . ?
N7 C29 H29A 126.0 . . ?
C28 C29 H29A 126.0 . . ?
C29 N7 C30 108.0 . . ?
C29 N7 H7C 126.0 . . ?
C30 N7 H7C 126.0 . . ?
N6 C30 N7 108.0 . . ?
N6 C30 K1 52.2(5) . . ?
N7 C30 K1 155.0(5) . . ?
N6 C30 H30A 126.0 . . ?
N7 C30 H30A 126.0 . . ?
K1 C30 H30A 75.5 . . ?
C33 C31 N9 105.9(10) . . ?
C33 C31 K1 135.8(10) . . ?
N9 C31 K1 29.9(7) . . ?
C33 C31A K1 101.4(11) . . ?
C31 N9 C32 109.5(10) . . ?
C31 N9 K1 129.6(11) . . ?
C32 N9 K1 120.6(10) . . ?
N10 C32 N9 105.0(10) . . ?
N10 C32 N10 23(3) . 3_567 ?
N9 C32 N10 99.1(12) . 3_567 ?
N10 C32 C33 52.1(14) . 3_567 ?
N9 C32 C33 152.6(14) . 3_567 ?
N10 C32 C33 53.8(9) 3_567 3_567 ?
N10 C32 K1 140.0(11) . . ?
N9 C32 K1 35.2(7) . . ?
N10 C32 K1 132.2(11) 3_567 . ?
C33 C32 K1 165.1(12) 3_567 . ?
N10 N10 C33 86(5) 3_567 3_567 ?
N10 N10 C32 91(4) 3_567 . ?
C33 N10 C32 70.4(14) 3_567 . ?
N10 N10 C33 69(4) 3_567 . ?
C33 N10 C33 155(3) 3_567 . ?
C32 N10 C33 108.8(11) . . ?
N10 N10 C32 66(4) 3_567 3_567 ?
C33 N10 C32 106.2(19) 3_567 3_567 ?
C32 N10 C32 157(3) . 3_567 ?
C33 N10 C32 64.1(12) . 3_567 ?
N10 C33 C31 107.3(16) 3_567 . ?
N10 C33 N10 25(3) 3_567 . ?
C31 C33 N10 109.6(11) . . ?
N10 C33 C32 57.5(11) 3_567 3_567 ?
C31 C33 C32 161(2) . 3_567 ?
N10 C33 C32 62.1(14) . 3_567 ?
N10 C33 C31A 121.9(17) 3_567 . ?
N10 C33 C31A 128.3(13) . . ?
C32 C33 C31A 158.2(16) 3_567 . ?

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
O20 Mo3 O1 Mo12 167.6(3) . . . . ?
O7 Mo3 O1 Mo12 62.5(4) . . . . ?
O24 Mo3 O1 Mo12 -89.6(4) . . . . ?
O27 Mo3 O1 Mo12 -34.8(7) . . . . ?
Mo6 Mo3 O1 Mo12 -79.1(4) . . . . ?
O12 Mo6 O3 Mo5 -167.5(4) . . . . ?
O6 Mo6 O3 Mo5 -59.8(4) . . . . ?
O24 Mo6 O3 Mo5 91.4(4) . . . . ?
O27 Mo6 O3 Mo5 41.2(7) . . . . ?
Mo3 Mo6 O3 Mo5 81.8(4) . . . . ?
O11 Mo8 O4 Mo9 -166.7(3) . . . . ?
O10 Mo8 O4 Mo9 -61.9(4) . . . . ?
O28 Mo8 O4 Mo9 90.3(4) . . . . ?
O25 Mo8 O4 Mo9 36.5(7) . . . . ?
Mo2 Mo8 O4 Mo9 80.5(4) . . . . ?
K1 Mo8 O4 Mo9 -153.7(3) 4_675 . . . ?
O14 Mo2 O5 Mo7 168.6(3) . . . . ?
O8 Mo2 O5 Mo7 62.2(4) . . . . ?
O28 Mo2 O5 Mo7 -88.6(4) . . . . ?
O25 Mo2 O5 Mo7 -38.8(7) . . . . ?
Mo8 Mo2 O5 Mo7 -79.9(4) . . . . ?
O12 Mo6 O6 Mo10 167.4(4) . . . . ?
O3 Mo6 O6 Mo10 60.5(4) . . . . ?
O24 Mo6 O6 Mo10 -38.9(7) . . . . ?
O27 Mo6 O6 Mo10 -90.1(4) . . . . ?
Mo3 Mo6 O6 Mo10 -80.2(4) . . . . ?
O20 Mo3 O7 Mo11 -169.0(4) . . . . ?
O1 Mo3 O7 Mo11 -62.7(4) . . . . ?
O24 Mo3 O7 Mo11 36.9(7) . . . . ?
O27 Mo3 O7 Mo11 88.7(4) . . . . ?
Mo6 Mo3 O7 Mo11 79.2(4) . . . . ?
O14 Mo2 O8 Mo4 -166.4(4) . . . . ?
O5 Mo2 O8 Mo4 -60.1(4) . . . . ?
O28 Mo2 O8 Mo4 41.4(7) . . . . ?
O25 Mo2 O8 Mo4 92.3(4) . . . . ?
Mo8 Mo2 O8 Mo4 82.3(4) . . . . ?
O32 P1 O9 Mo1 -117.6(4) . . . . ?
O33 P1 O9 Mo1 2.9(5) . . . . ?
O34 P1 O9 Mo1 122.7(4) . . . . ?
O32 P1 O9 Mo9 118.4(4) . . . . ?
O33 P1 O9 Mo9 -121.2(4) . . . . ?
O34 P1 O9 Mo9 -1.3(5) . . . . ?
O11 Mo8 O10 Mo1 168.7(4) . . . . ?
O4 Mo8 O10 Mo1 64.0(4) . . . . ?
O28 Mo8 O10 Mo1 -34.0(7) . . . . ?
O25 Mo8 O10 Mo1 -87.9(4) . . . . ?
Mo2 Mo8 O10 Mo1 -78.1(4) . . . . ?
K1 Mo8 O10 Mo1 178.7(3) 4_675 . . . ?
O10 Mo8 O11 K1 36.1(7) . . . 4_675 ?
O4 Mo8 O11 K1 135.8(6) . . . 4_675 ?
O28 Mo8 O11 K1 -133.2(6) . . . 4_675 ?
O25 Mo8 O11 K1 -55.3(7) . . . 4_675 ?
Mo2 Mo8 O11 K1 -94.4(6) . . . 4_675 ?
O32 P1 O33 Mo10 118.6(4) . . . . ?
O9 P1 O33 Mo10 -3.0(5) . . . . ?
O34 P1 O33 Mo10 -121.5(4) . . . . ?
O32 P1 O34 Mo12 0.1(5) . . . . ?
O33 P1 O34 Mo12 -120.1(4) . . . . ?
O9 P1 O34 Mo12 121.3(4) . . . . ?
C24 N4 C2 C15 1.0(13) . . . . ?
Zn1 N4 C2 C15 174.8(8) . . . . ?
C22 N8 C5 C27 53.5(12) . . . . ?
C21 N8 C5 C27 171.8(9) . . . . ?
C6 N8 C5 C27 -65.5(12) . . . . ?
C22 N8 C6 C1 74.2(11) . . . . ?
C21 N8 C6 C1 -44.0(12) . . . . ?
C5 N8 C6 C1 -165.0(9) . . . . ?
C17 C1 C6 N8 -160.9(9) . . . . ?
C19 N1 C9 C14 0.0(12) . . . . ?
Zn2 N1 C9 C14 -179.9(7) . . . . ?
C12 N2 C11 C13 1.0(19) . . . . ?
K1 N2 C11 C13 -174.7(10) . . . . ?
C12 N2 C11 K1 175.6(15) . . . . ?
C11 N2 C12 C3 -0.3(18) . . . . ?
K1 N2 C12 C3 173.8(9) . . . . ?
C11 N2 C12 K1 -174(2) . . . . ?
C20 C3 C12 N2 -0.1(18) . . . . ?
C20 C3 C12 K1 5(2) . . . . ?
N2 C11 C13 C20 -1.2(19) . . . . ?
K1 C11 C13 C20 -18(5) . . . . ?
C19 N3 C14 C9 0.5(12) . . . . ?
N1 C9 C14 N3 -0.3(13) . . . . ?
N4 C2 C15 N5 -2.6(14) . . . . ?
C24 N5 C15 C2 3.3(13) . . . . ?
C6 C1 C17 C8 -178.6(10) . . . . ?
C16 C7 C18 C21 162.4(9) . . . . ?
C14 N3 C19 N1 -0.6(12) . . . . ?
C14 N3 C19 C20 -178.4(10) . . . . ?
C9 N1 C19 N3 0.4(12) . . . . ?
Zn2 N1 C19 N3 -179.8(7) . . . . ?
C9 N1 C19 C20 178.1(10) . . . . ?
Zn2 N1 C19 C20 -2.0(17) . . . . ?
C11 C13 C20 C3 0.7(17) . . . . ?
C11 C13 C20 C19 177.7(11) . . . . ?
C12 C3 C20 C13 -0.1(16) . . . . ?
C12 C3 C20 C19 -177.2(10) . . . . ?
N3 C19 C20 C13 -18.2(17) . . . . ?
N1 C19 C20 C13 164.2(10) . . . . ?
N3 C19 C20 C3 158.7(10) . . . . ?
N1 C19 C20 C3 -18.8(17) . . . . ?
C22 N8 C21 C18 175.1(8) . . . . ?
C5 N8 C21 C18 54.5(11) . . . . ?
C6 N8 C21 C18 -66.2(11) . . . . ?
C7 C18 C21 N8 168.8(8) . . . . ?
C21 N8 C22 C10 -59.5(11) . . . . ?
C5 N8 C22 C10 59.9(11) . . . . ?
C6 N8 C22 C10 179.3(8) . . . . ?
C23 C10 C22 N8 -171.5(8) . . . . ?
C22 C10 C23 C4 -169.9(9) . . . . ?
C15 N5 C24 N4 -2.8(12) . . . . ?
C2 N4 C24 N5 1.1(11) . . . . ?
Zn1 N4 C24 N5 -171.7(7) . . . . ?
C25 C26 C27 C5 -159.5(13) . . . . ?
N8 C5 C27 C26 164.6(10) . . . . ?
N2 K1 N6 C28 55.1(14) . . . . ?
N9 K1 N6 C28 175.0(13) . . . . ?
O11 K1 N6 C28 -64.3(14) 4_576 . . . ?
C30 K1 N6 C28 -141.8(13) . . . . ?
C11 K1 N6 C28 52.7(15) . . . . ?
C32 K1 N6 C28 -158.3(13) . . . . ?
C31 K1 N6 C28 150.5(12) . . . . ?
C12 K1 N6 C28 58.0(13) . . . . ?
C31A K1 N6 C28 131.3(14) . . . . ?
Mo8 K1 N6 C28 -78.0(13) 4_576 . . . ?
N2 K1 N6 C30 -163.1(5) . . . . ?
N9 K1 N6 C30 -43.2(7) . . . . ?
O11 K1 N6 C30 77.5(5) 4_576 . . . ?
C11 K1 N6 C30 -165.5(6) . . . . ?
C32 K1 N6 C30 -16.5(6) . . . . ?
C31 K1 N6 C30 -67.7(6) . . . . ?
C12 K1 N6 C30 -160.2(5) . . . . ?
C28 K1 N6 C30 141.8(13) . . . . ?
C31A K1 N6 C30 -86.9(8) . . . . ?
Mo8 K1 N6 C30 63.8(5) 4_576 . . . ?
C30 N6 C28 C29 0.0 . . . . ?
K1 N6 C28 C29 139.5(14) . . . . ?
C30 N6 C28 K1 -139.6(14) . . . . ?
N6 C28 C29 N7 0.0 . . . . ?
K1 C28 C29 N7 12.0(5) . . . . ?
C28 C29 N7 C30 0.0 . . . . ?
C28 N6 C30 N7 0.0 . . . . ?
K1 N6 C30 N7 -162.5(7) . . . . ?
C28 N6 C30 K1 162.5(7) . . . . ?
C29 N7 C30 N6 0.0 . . . . ?
C29 N7 C30 K1 -34.3(13) . . . . ?
C33 C31 N9 C32 -8(3) . . . . ?
K1 C31 N9 C32 174(3) . . . . ?
C33 C31 N9 K1 178.6(14) . . . . ?
C31 N9 C32 N10 11(3) . . . . ?
K1 N9 C32 N10 -174.7(18) . . . . ?
C31 N9 C32 N10 -12(3) . . . 3_567 ?
K1 N9 C32 N10 162.4(16) . . . 3_567 ?
C31 N9 C32 C33 -19(4) . . . 3_567 ?
K1 N9 C32 C33 155(3) . . . 3_567 ?
C31 N9 C32 K1 -174(3) . . . . ?
N9 C32 N10 N10 -78(5) . . . 3_567 ?
C33 C32 N10 N10 85(5) 3_567 . . 3_567 ?
K1 C32 N10 N10 -82(5) . . . 3_567 ?
N9 C32 N10 C33 -163.0(19) . . . 3_567 ?
N10 C32 N10 C33 -85(5) 3_567 . . 3_567 ?
K1 C32 N10 C33 -168(2) . . . 3_567 ?
N9 C32 N10 C33 -10(3) . . . . ?
N10 C32 N10 C33 68(3) 3_567 . . . ?
C33 C32 N10 C33 153(3) 3_567 . . . ?
K1 C32 N10 C33 -15(4) . . . . ?
N9 C32 N10 C32 -78(5) . . . 3_567 ?
N10 C32 N10 C32 -0.004(6) 3_567 . . 3_567 ?
C33 C32 N10 C32 85(5) 3_567 . . 3_567 ?
K1 C32 N10 C32 -82(5) . . . 3_567 ?
N9 C31 C33 N10 28(3) . . . 3_567 ?
K1 C31 C33 N10 29(4) . . . 3_567 ?
N9 C31 C33 N10 1(3) . . . . ?
K1 C31 C33 N10 2(4) . . . . ?
N9 C31 C33 C32 62(6) . . . 3_567 ?
K1 C31 C33 C32 63(7) . . . 3_567 ?
C33 N10 C33 N10 -0.01(6) 3_567 . . 3_567 ?
C32 N10 C33 N10 -84(4) . . . 3_567 ?
C32 N10 C33 N10 72(3) 3_567 . . 3_567 ?
N10 N10 C33 C31 89(4) 3_567 . . . ?
C33 N10 C33 C31 89(4) 3_567 . . . ?
C32 N10 C33 C31 5(4) . . . . ?
C32 N10 C33 C31 162(2) 3_567 . . . ?
N10 N10 C33 C32 -72(3) 3_567 . . 3_567 ?
C33 N10 C33 C32 -72(3) 3_567 . . 3_567 ?
C32 N10 C33 C32 -156(3) . . . 3_567 ?
N10 N10 C33 C31A 85(4) 3_567 . . . ?
C33 N10 C33 C31A 85(4) 3_567 . . . ?
C32 N10 C33 C31A 1(4) . . . . ?
C32 N10 C33 C31A 157(2) 3_567 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3B O26 0.88 1.78 2.650(9) 170.6 1_455 yes
N5 H5C O4 0.88 2.14 2.786(9) 129.3 4_676 yes
N5 H5C O21 0.88 2.19 2.929(10) 141.6 3_777 yes
C1 H1A O18 0.99 2.52 3.420(12) 150.4 1_545 yes
C3 H3A O7 0.95 2.38 3.186(13) 142.7 . yes
C5 H5B O20 0.99 2.57 3.382(12) 139.0 3_667 yes
C6 H6B O13 0.99 2.41 3.367(12) 161.7 2_546 yes
C9 H9A O30 0.95 2.64 3.097(12) 110.3 . yes
C13 H13A O26 0.95 2.46 3.309(13) 149.3 1_455 yes
C14 H14A O8 0.95 2.58 3.224(12) 125.7 1_455 yes
C21 H21A O12 0.99 2.58 3.525(12) 160.6 3_667 yes
C22 H22A O14 0.99 2.42 3.375(12) 161.8 2_646 yes
C22 H22B O18 0.99 2.49 3.399(11) 153.2 1_545 yes

_refine_diff_density_max         1.565
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.191

