# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_yj1
_database_code_depnum_ccdc_archive 'CCDC 1424108'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H88 Mo24 N24 O82 P2 Zn3'
_chemical_formula_weight         5594.63

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'
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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Ia-3d

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

_cell_length_a                   31.5350(2)
_cell_length_b                   31.5350(2)
_cell_length_c                   31.5350(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     31360.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             21504
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_T_max  0.7600
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51817
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2312
_reflns_number_gt                2005
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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. 
 During the refinement, the command 'omit-3 50' was used to remove the weak
 reflections above 50 degree. The restrained command 'ISOR' was used to 
 restrain some non-H atoms with NPD and ADP problems. These atoms are as 
 follows: 
 ISOR 0.01 O1 > O8
 ISOR 0.01 C5 C4A > C9A
 Furthermore, the bond length and bond angles of the orgainc ligands were
 refined with the restrained commands 'AFIX 59', 'AFIX 69', 'AFIX 0',
 'DELU' and 'DFIX'. The detailed information are as follows:
 DFIX 1.39 0.01 N1 C1 C1 N2 N2 C2 C2 C3 C3 N1
 DFIX 1.39 0.01 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C4
 DFIX 1.39 0.01 C4A C5A C5A C6A C6A C7A C7A C8A C8A C9A C9A C4A

 All these refinement led to a high restraint value of 141. 

 In the final refinement, the lattice water molecules can not be assigned 
 from the weak residual peaks. Thus, the SQUEEZE program was used to remove
 the contribution of weak reflections to the whole data and the new
 generated hkl was used to further refine the crystal structure.
 Based on the elemental analysis, TG analysis and the SQUEEZE calculation
 results, another two lattice water molecules were directly included in
 the final molecular formula. The SQUEEZE calculation results are as 
 follows.
;

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 0.125 0.125 0.125 70.8 7.1
2 0.625 0.125 0.375 71.0 9.1
3 0.875 0.125 0.625 70.9 9.1
4 0.375 0.125 0.875 71.0 9.1
5 0.875 0.375 0.125 70.9 9.0
6 0.375 0.375 0.375 70.9 7.0
7 0.125 0.375 0.625 70.9 8.9
8 0.625 0.375 0.875 71.0 9.1
9 0.375 0.625 0.125 70.9 9.1
10 0.875 0.625 0.375 71.0 9.1
11 0.625 0.625 0.625 70.8 7.1
12 0.125 0.625 0.875 71.0 9.1
13 0.625 0.875 0.125 70.9 8.9
14 0.125 0.875 0.375 71.0 9.1
15 0.375 0.875 0.625 70.9 9.0
16 0.875 0.875 0.875 70.9 7.0
_platon_squeeze_details          
;
;

_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)+(0.0110P)²+1206.8154P] 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         2312
_refine_ls_number_parameters     188
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.107
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.05096(4) 0.45441(3) 0.41003(3) 0.0627(3) Uani 1 1 d . . .
Mo2 Mo -0.04700(3) 0.51027(3) 0.39788(3) 0.0518(3) Uani 1 1 d . . .
P1 P 0.0000 0.5000 0.5000 0.0379(13) Uani 1 6 d S . .
O1 O -0.0089(4) 0.4791(4) 0.4557(4) 0.046(3) Uani 0.50 1 d PU . .
O2 O 0.0267(4) 0.4733(4) 0.5267(4) 0.041(5) Uani 0.50 3 d SPU . .
O3 O 0.0057(3) 0.4887(3) 0.3841(3) 0.087(3) Uani 1 1 d U . .
O4 O -0.0716(3) 0.5153(3) 0.3519(3) 0.082(3) Uani 1 1 d U . .
O5 O 0.0095(3) 0.4145(3) 0.4209(3) 0.089(3) Uani 1 1 d U . .
O6 O 0.0863(4) 0.4359(3) 0.4533(3) 0.094(3) Uani 1 1 d U . .
O7 O 0.0739(3) 0.4362(3) 0.3664(3) 0.076(2) Uani 1 1 d U . .
O8 O -0.0259(3) 0.5641(3) 0.4057(3) 0.068(2) Uani 1 1 d U . .
Zn1 Zn 0.0000 0.7500 0.1250 0.0302(4) Uani 1 4 d S . .
N1 N -0.02840(17) 0.70545(17) 0.1590(2) 0.0377(18) Uani 1 1 d GDU . .
C1 C -0.01565(17) 0.66507(18) 0.1678(2) 0.052(3) Uani 1 1 d GDU . .
H1 H 0.0096 0.6526 0.1590 0.052 Uiso 1 1 calc R . .
N2 N -0.0464(2) 0.64624(17) 0.1916(2) 0.048(2) Uani 1 1 d GDU . .
C2 C -0.0781(2) 0.6750(2) 0.1976(3) 0.068(4) Uani 1 1 d GDU . .
H2 H -0.1030 0.6704 0.2128 0.068 Uiso 1 1 calc R . .
C3 C -0.0670(2) 0.71157(18) 0.1775(3) 0.059(3) Uani 1 1 d GDU . .
H3 H -0.0830 0.7363 0.1765 0.059 Uiso 1 1 calc R . .
C4 C -0.0468(5) 0.6001(4) 0.2032(5) 0.048(3) Uani 0.50 1 d PGDU . 1
C5 C -0.0846(4) 0.5802(5) 0.2135(6) 0.071(5) Uani 0.50 1 d PGDU . 1
H5 H -0.1103 0.5941 0.2092 0.071 Uiso 0.50 1 calc PR . 1
C6 C -0.0842(4) 0.5395(5) 0.2302(6) 0.097(11) Uani 0.50 1 d PGDU . 1
H6 H -0.1096 0.5261 0.2372 0.097 Uiso 0.50 1 calc PR . 1
C7 C -0.0460(5) 0.5188(4) 0.2366(5) 0.057(4) Uani 0.50 1 d PGDU . 1
C8 C -0.0081(4) 0.5387(5) 0.2263(5) 0.047(4) Uani 0.50 1 d PGDU . 1
H8 H 0.0175 0.5247 0.2306 0.047 Uiso 0.50 1 calc PR . 1
C9 C -0.0086(4) 0.5793(5) 0.2096(5) 0.043(4) Uani 0.50 1 d PGDU . 1
H9 H 0.0168 0.5927 0.2027 0.043 Uiso 0.50 1 calc PR . 1
C4A C -0.0423(5) 0.6077(4) 0.2124(5) 0.048(3) Uani 0.50 1 d PGDU . 2
C5A C -0.0662(5) 0.5978(4) 0.2479(5) 0.064(5) Uani 0.50 1 d PGDU . 2
H5A H -0.0832 0.6184 0.2605 0.064 Uiso 0.50 1 calc PR . 2
C6A C -0.0646(5) 0.5573(5) 0.2648(4) 0.064(5) Uani 0.50 1 d PGDU . 2
H6A H -0.0806 0.5506 0.2887 0.064 Uiso 0.50 1 calc PR . 2
C7A C -0.0393(6) 0.5266(4) 0.2461(5) 0.057(4) Uani 0.50 1 d PGDU . 2
C8A C -0.0154(5) 0.5366(5) 0.2105(5) 0.047(4) Uani 0.50 1 d PGDU . 2
H8A H 0.0016 0.5160 0.1980 0.047 Uiso 0.50 1 calc PR . 2
C9A C -0.0170(5) 0.5771(5) 0.1937(4) 0.043(4) Uani 0.50 1 d PGDU . 2
H9A H -0.0010 0.5838 0.1698 0.043 Uiso 0.50 1 calc PR . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O7 1.656(7) . ?
Mo1 O5 1.847(9) . ?
Mo1 O6 1.856(10) . ?
Mo1 O5 1.955(9) 54_665 ?
Mo1 O3 1.969(9) . ?
Mo1 O1 2.475(12) 54_665 ?
Mo1 O1 2.497(13) . ?
Mo2 O4 1.653(8) . ?
Mo2 O8 1.841(7) . ?
Mo2 O3 1.846(8) . ?
Mo2 O6 1.942(9) 60_556 ?
Mo2 O8 1.976(7) 6_456 ?
Mo2 O1 2.395(13) . ?
Mo2 O2 2.517(12) 49_566 ?
P1 O2 1.46(2) . ?
P1 O2 1.46(2) 49_566 ?
P1 O1 1.571(12) 60_556 ?
P1 O1 1.571(12) 6_456 ?
P1 O1 1.571(12) . ?
P1 O1 1.571(12) 49_566 ?
P1 O1 1.571(12) 54_665 ?
P1 O1 1.571(12) 12_565 ?
O1 O2 1.698(16) 49_566 ?
O1 Mo1 2.475(12) 60_556 ?
O2 O1 1.698(16) 60_556 ?
O2 O1 1.698(16) 49_566 ?
O2 O1 1.698(16) 54_665 ?
O2 Mo2 2.517(12) 60_556 ?
O2 Mo2 2.517(12) 49_566 ?
O2 Mo2 2.517(12) 54_665 ?
O5 Mo1 1.955(9) 60_556 ?
O6 Mo2 1.942(9) 54_665 ?
O8 Mo2 1.976(7) 12_565 ?
Zn1 N1 1.981(5) 88_465 ?
Zn1 N1 1.981(5) 63_666 ?
Zn1 N1 1.981(5) . ?
Zn1 N1 1.981(5) 26_464 ?
N1 C3 1.363(3) . ?
N1 C1 1.364(3) . ?
C1 N2 1.364(3) . ?
C1 H1 0.9300 . ?
N2 C2 1.363(3) . ?
N2 C4A 1.385(12) . ?
N2 C4 1.501(13) . ?
C2 C3 1.364(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.387(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(4) . ?
C7 C7 1.45(2) 28_455 ?
C8 C9 1.387(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C4A C9A 1.386(4) . ?
C4A C5A 1.386(4) . ?
C5A C6A 1.386(4) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.386(4) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.385(4) . ?
C7A C7A 1.70(3) 28_455 ?
C8A C9A 1.386(4) . ?
C8A H8A 0.9300 . ?
C9A H9A 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
O7 Mo1 O5 103.2(5) . . ?
O7 Mo1 O6 103.8(5) . . ?
O5 Mo1 O6 94.3(4) . . ?
O7 Mo1 O5 99.8(4) . 54_665 ?
O5 Mo1 O5 155.9(6) . 54_665 ?
O6 Mo1 O5 87.4(4) . 54_665 ?
O7 Mo1 O3 99.3(4) . . ?
O5 Mo1 O3 86.4(4) . . ?
O6 Mo1 O3 156.0(4) . . ?
O5 Mo1 O3 82.6(4) 54_665 . ?
O7 Mo1 O1 158.3(4) . 54_665 ?
O5 Mo1 O1 95.5(4) . 54_665 ?
O6 Mo1 O1 63.4(4) . 54_665 ?
O5 Mo1 O1 63.8(4) 54_665 54_665 ?
O3 Mo1 O1 92.7(4) . 54_665 ?
O7 Mo1 O1 156.4(4) . . ?
O5 Mo1 O1 64.5(4) . . ?
O6 Mo1 O1 97.4(5) . . ?
O5 Mo1 O1 91.4(4) 54_665 . ?
O3 Mo1 O1 61.3(4) . . ?
O1 Mo1 O1 44.2(5) 54_665 . ?
O4 Mo2 O8 101.4(4) . . ?
O4 Mo2 O3 104.6(5) . . ?
O8 Mo2 O3 92.6(4) . . ?
O4 Mo2 O6 100.6(5) . 60_556 ?
O8 Mo2 O6 157.0(4) . 60_556 ?
O3 Mo2 O6 88.2(4) . 60_556 ?
O4 Mo2 O8 98.8(4) . 6_456 ?
O8 Mo2 O8 87.9(4) . 6_456 ?
O3 Mo2 O8 156.0(4) . 6_456 ?
O6 Mo2 O8 82.2(4) 60_556 6_456 ?
O4 Mo2 O1 160.6(5) . . ?
O8 Mo2 O1 95.5(4) . . ?
O3 Mo2 O1 64.9(4) . . ?
O6 Mo2 O1 64.1(4) 60_556 . ?
O8 Mo2 O1 91.2(4) 6_456 . ?
O4 Mo2 O2 158.2(5) . 49_566 ?
O8 Mo2 O2 65.9(4) . 49_566 ?
O3 Mo2 O2 94.0(5) . 49_566 ?
O6 Mo2 O2 91.1(4) 60_556 49_566 ?
O8 Mo2 O2 64.4(4) 6_456 49_566 ?
O1 Mo2 O2 40.4(5) . 49_566 ?
O2 P1 O2 180.0(8) . 49_566 ?
O2 P1 O1 68.0(5) . 60_556 ?
O2 P1 O1 112.0(5) 49_566 60_556 ?
O2 P1 O1 112.0(5) . 6_456 ?
O2 P1 O1 68.0(5) 49_566 6_456 ?
O1 P1 O1 73.1(5) 60_556 6_456 ?
O2 P1 O1 112.0(5) . . ?
O2 P1 O1 68.0(5) 49_566 . ?
O1 P1 O1 73.1(5) 60_556 . ?
O1 P1 O1 106.9(5) 6_456 . ?
O2 P1 O1 68.0(5) . 49_566 ?
O2 P1 O1 112.0(5) 49_566 49_566 ?
O1 P1 O1 106.9(5) 60_556 49_566 ?
O1 P1 O1 73.1(5) 6_456 49_566 ?
O1 P1 O1 180.000(3) . 49_566 ?
O2 P1 O1 68.0(5) . 54_665 ?
O2 P1 O1 112.0(5) 49_566 54_665 ?
O1 P1 O1 106.9(5) 60_556 54_665 ?
O1 P1 O1 180.0(8) 6_456 54_665 ?
O1 P1 O1 73.1(5) . 54_665 ?
O1 P1 O1 106.9(5) 49_566 54_665 ?
O2 P1 O1 112.0(5) . 12_565 ?
O2 P1 O1 68.0(5) 49_566 12_565 ?
O1 P1 O1 180.0(11) 60_556 12_565 ?
O1 P1 O1 106.9(5) 6_456 12_565 ?
O1 P1 O1 106.9(5) . 12_565 ?
O1 P1 O1 73.1(5) 49_566 12_565 ?
O1 P1 O1 73.1(5) 54_665 12_565 ?
P1 O1 O2 52.8(8) . 49_566 ?
P1 O1 Mo2 126.5(7) . . ?
O2 O1 Mo2 73.7(8) 49_566 . ?
P1 O1 Mo1 121.9(7) . 60_556 ?
O2 O1 Mo1 130.6(7) 49_566 60_556 ?
Mo2 O1 Mo1 93.6(4) . 60_556 ?
P1 O1 Mo1 120.6(7) . . ?
O2 O1 Mo1 135.6(7) 49_566 . ?
Mo2 O1 Mo1 94.0(4) . . ?
Mo1 O1 Mo1 91.8(4) 60_556 . ?
P1 O2 O1 59.1(8) . 60_556 ?
P1 O2 O1 59.1(8) . 49_566 ?
O1 O2 O1 96.0(10) 60_556 49_566 ?
P1 O2 O1 59.1(8) . 54_665 ?
O1 O2 O1 96.0(10) 60_556 54_665 ?
O1 O2 O1 96.0(10) 49_566 54_665 ?
P1 O2 Mo2 125.0(4) . 60_556 ?
O1 O2 Mo2 66.0(5) 60_556 60_556 ?
O1 O2 Mo2 133.2(4) 49_566 60_556 ?
O1 O2 Mo2 127.3(5) 54_665 60_556 ?
P1 O2 Mo2 125.0(4) . 49_566 ?
O1 O2 Mo2 127.3(5) 60_556 49_566 ?
O1 O2 Mo2 66.0(5) 49_566 49_566 ?
O1 O2 Mo2 133.2(4) 54_665 49_566 ?
Mo2 O2 Mo2 90.4(6) 60_556 49_566 ?
P1 O2 Mo2 125.0(4) . 54_665 ?
O1 O2 Mo2 133.2(4) 60_556 54_665 ?
O1 O2 Mo2 127.3(5) 49_566 54_665 ?
O1 O2 Mo2 66.0(5) 54_665 54_665 ?
Mo2 O2 Mo2 90.4(6) 60_556 54_665 ?
Mo2 O2 Mo2 90.4(6) 49_566 54_665 ?
Mo2 O3 Mo1 139.2(5) . . ?
Mo1 O5 Mo1 139.7(5) . 60_556 ?
Mo1 O6 Mo2 138.3(6) . 54_665 ?
Mo2 O8 Mo2 138.6(5) . 12_565 ?
N1 Zn1 N1 114.5(4) 88_465 63_666 ?
N1 Zn1 N1 107.03(19) 88_465 . ?
N1 Zn1 N1 107.03(19) 63_666 . ?
N1 Zn1 N1 107.03(19) 88_465 26_464 ?
N1 Zn1 N1 107.03(19) 63_666 26_464 ?
N1 Zn1 N1 114.5(4) . 26_464 ?
C3 N1 C1 108.0 . . ?
C3 N1 Zn1 122.3(3) . . ?
C1 N1 Zn1 129.7(3) . . ?
N2 C1 N1 108.0 . . ?
N2 C1 H1 126.0 . . ?
N1 C1 H1 126.0 . . ?
C2 N2 C1 108.0 . . ?
C2 N2 C4A 125.8(8) . . ?
C1 N2 C4A 125.2(8) . . ?
C2 N2 C4 127.2(7) . . ?
C1 N2 C4 124.2(7) . . ?
C4A N2 C4 15.4(10) . . ?
N2 C2 C3 108.0 . . ?
N2 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
N1 C3 C2 108.0 . . ?
N1 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C9 C4 C5 120.0 . . ?
C9 C4 N2 119.1(10) . . ?
C5 C4 N2 120.2(10) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C7 118.0(4) . 28_455 ?
C8 C7 C7 120.3(2) . 28_455 ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C4 C9 C8 120.0 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9A C4A C5A 120.0 . . ?
C9A C4A N2 117.6(10) . . ?
C5A C4A N2 122.0(10) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A C7A 109.9(16) . 28_455 ?
C6A C7A C7A 128.9(13) . 28_455 ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C4A C9A C8A 120.0 . . ?
C4A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.116
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_y2
_database_code_depnum_ccdc_archive 'CCDC 1424109'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H84 Cl Mo13 N17 O48 P Zn3'
_chemical_formula_weight         3369.23

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'
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'
Cl Cl 0.1484 0.1585 '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                   13.7949(5)
_cell_length_b                   18.8786(6)
_cell_length_c                   19.6726(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.417(4)
_cell_angle_gamma                90.00
_cell_volume                     4938.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6063
_cell_measurement_theta_min      2.9587
_cell_measurement_theta_max      29.1222

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3278
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5691
_exptl_absorpt_correction_T_max  0.6154
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 CrysAlisPro, Agilent Technologies, 
 Version 1.171.35.21 
;

_diffrn_ambient_temperature      298(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  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18380
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8947
_reflns_number_gt                6608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
 During the refinement, the command 'omit-3 50' was used to remove the 
 weak reflections above 50 degree. 
 The cation [N(C4H9)4]+ is highly disordered and all the bond lenghs and 
 angles of N-C and C-C bonds were fixed with restrained command 'DFIX'. 
 Furthermore, the cationic group is just isotropically refined and 
 H atoms on their mother C atoms cannot be added in the calculated 
 positions. These atoms are directly included in the final molecular 
 formula. 
 The lattice water molecules O1W and O2W also possess the site- 
 occupancy disorder problem and just refined isotropically. 
 One imidazole group on the bridging ligand is disordered in two 
 possible positions. The relevant C-N and C-C bonds of the disordered 
 groups were fixed with the restraint command 'AFIX 59' and 'DELU'. 
 The detailed restraint commands are as follows: 
 rem ================= [N(C4H9)4]+ cation ====================== 
 DFIX  1.47 0.01 N11 C111 N11 C211 N11 C311 
 DFIX  1.50 0.01 C111 C112 C112 C113 C113 C114 
 DFIX  1.50 0.01 C211 C212 C212 C213 C213 C214 
 DFIX  1.50 0.01 C311 C312 C312 C313 C313 C314 
 DFIX  1.50 0.01 C311 C412 C412 C413 C413 C414 
 DFIX  2.80 0.01 C312 C314 
 DFIX  2.50 0.02 C211 C213 
 SIMU 0.01 0.02 6.8 C111 > C414 
 rem ================= disordered Ligands ======================= 
 EADP N3 N3A 
 EADP N4 N4A 
 EADP C11 C11A 
 SIMU 0.01 0.02 4.8 N3 > C12A 
  
 ISOR 0.01 CL1 
  
 All these restrained refinement led to a relatively high restraint 
 value of 408. 
 In the final refinement, there is still a solvent accessible void 
 in the crystal structure but the weak reflections cannot be exactly 
 assigned into solvent molecules. Thus, the SQUEEZE program was 
 used so as to remove the the contributions of disordered moieties 
 from all of the observed structure factors. However, the SQUEEZE 
 calculation result is wrong and the "SQUEEZE-dry" dataset 
 cannot be used to further refine the whole crystal data. 
 See as follows. 
 Based on the TG and elemental analysis, another three water 
 molecules are directly included in the final molecular formula. 
;

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 0.364 0.037 0.428 23.8 -0.5
2 0.364 0.463 0.428 23.3 -1.0
3 0.418 0.586 0.512 6.8 -0.4
4 0.418 0.914 0.512 6.3 -0.2
5 0.583 0.083 0.490 6.9 -0.4
6 0.583 0.417 0.490 6.4 -0.2
7 0.636 0.538 0.573 23.7 -0.7
8 0.636 0.961 0.573 23.4 -0.1
_platon_squeeze_details          
; 
;

_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)+(0.0571P)²+1.9799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8947
_refine_ls_number_parameters     665
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.066
_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 0.83474(6) 0.2500 0.04911(4) 0.0260(2) Uani 1 2 d S . .
Mo2 Mo 1.03279(5) 0.34011(3) 0.15305(3) 0.02973(17) Uani 1 1 d . . .
Mo3 Mo 0.66052(5) 0.34747(3) 0.13078(3) 0.02828(17) Uani 1 1 d . . .
Mo4 Mo 0.85838(5) 0.43883(3) 0.23231(4) 0.03200(17) Uani 1 1 d . . .
Mo5 Mo 0.70283(5) 0.34929(3) 0.31003(4) 0.03411(18) Uani 1 1 d . . .
Mo6 Mo 1.07512(5) 0.34049(3) 0.34721(3) 0.03256(17) Uani 1 1 d . . .
Mo7 Mo 0.91613(7) 0.2500 0.42163(5) 0.0349(2) Uani 1 2 d S . .
P1 P 0.86772(16) 0.2500 0.23442(12) 0.0169(5) Uani 1 2 d S . .
O1 O 0.9169(6) 0.2500 0.5068(4) 0.051(2) Uani 1 2 d S . .
O2 O 0.9470(5) 0.2500 0.3058(3) 0.0270(15) Uani 1 2 d S . .
O3 O 0.6260(5) 0.2500 0.1347(4) 0.0306(16) Uani 1 2 d S . .
O4 O 0.6668(5) 0.2500 0.3026(4) 0.0350(17) Uani 1 2 d S . .
O5 O 1.1719(4) 0.3947(3) 0.3837(3) 0.0447(13) Uani 1 1 d . . .
O6 O 0.7405(3) 0.4320(2) 0.1560(2) 0.0313(11) Uani 1 1 d . . .
O7 O 0.7769(4) 0.4320(2) 0.2957(3) 0.0352(12) Uani 1 1 d . . .
O8 O 1.0223(4) 0.3201(3) 0.4231(2) 0.0360(12) Uani 1 1 d . . .
O9 O 0.6299(4) 0.3822(3) 0.3574(3) 0.0446(14) Uani 1 1 d . . .
O10 O 0.9704(4) 0.4040(2) 0.3072(2) 0.0328(11) Uani 1 1 d . . .
O11 O 0.8854(4) 0.5262(3) 0.2357(3) 0.0450(14) Uani 1 1 d . . .
O12 O 0.8202(4) 0.3197(3) 0.3825(2) 0.0363(12) Uani 1 1 d . . .
O13 O 1.1415(5) 0.2500 0.3599(4) 0.0339(16) Uani 1 2 d S . .
O14 O 0.5591(3) 0.3789(3) 0.0702(3) 0.0376(12) Uani 1 1 d . . .
O15 O 1.0900(5) 0.2500 0.1397(4) 0.0323(16) Uani 1 2 d S . .
O16 O 0.9340(3) 0.3198(2) 0.0632(2) 0.0278(11) Uani 1 1 d . . .
O17 O 1.1090(4) 0.3964(2) 0.1246(3) 0.0382(12) Uani 1 1 d . . .
O18 O 0.8021(3) 0.3163(2) 0.2288(2) 0.0239(10) Uani 1 1 d . . .
O19 O 0.9188(4) 0.2500 0.1747(3) 0.0221(14) Uani 1 2 d S . .
O20 O 0.9358(3) 0.4041(2) 0.1713(2) 0.0302(11) Uani 1 1 d . . .
O21 O 0.6201(3) 0.3612(2) 0.2156(2) 0.0299(11) Uani 1 1 d . . .
O22 O 0.7464(3) 0.3181(2) 0.0762(2) 0.0282(11) Uani 1 1 d . . .
O23 O 1.0896(3) 0.3360(2) 0.2497(2) 0.0294(11) Uani 1 1 d . . .
O24 O 0.7872(5) 0.2500 -0.0404(3) 0.0322(16) Uani 1 2 d S . .
Mo8 Mo 0.63347(6) 0.2500 -0.26412(5) 0.0261(2) Uani 1 2 d S . .
O25 O 0.5954(6) 0.2500 -0.3536(4) 0.052(2) Uani 1 2 d S . .
O26 O 0.5253(5) 0.2500 -0.2336(4) 0.0423(19) Uani 1 2 d S . .
O27 O 0.7055(4) 0.3268(3) -0.2349(3) 0.0432(13) Uani 1 1 d . . .
Zn1 Zn 0.46592(9) 0.2500 -0.15235(7) 0.0348(3) Uani 1 2 d S . .
Zn2 Zn 0.78397(6) 0.40890(4) -0.24520(4) 0.0284(2) Uani 1 1 d . . .
Cl1 Cl 0.2992(2) 0.2500 -0.1705(2) 0.0626(9) Uani 1 2 d SU . .
N1 N 0.5140(5) 0.3438(3) -0.1099(3) 0.0364(15) Uani 1 1 d . . .
N2 N 0.6079(4) 0.4349(3) -0.0648(3) 0.0293(13) Uani 1 1 d . . .
N5 N 0.7001(4) 0.4934(3) -0.2393(3) 0.0298(14) Uani 1 1 d . . .
N6 N 0.6459(4) 0.6016(3) -0.2334(3) 0.0297(14) Uani 1 1 d . . .
N7 N 0.8135(4) 0.4060(3) -0.3389(3) 0.0367(15) Uani 1 1 d . . .
N8 N 0.8775(5) 0.4331(3) -0.4264(3) 0.0369(15) Uani 1 1 d . . .
C1 C 0.6069(6) 0.3652(4) -0.0797(4) 0.0338(17) Uani 1 1 d . . .
H1A H 0.6634 0.3363 -0.0702 0.041 Uiso 1 1 calc R . .
C2 C 0.5102(5) 0.4589(4) -0.0866(4) 0.0384(19) Uani 1 1 d . . .
H2A H 0.4875 0.5048 -0.0831 0.046 Uiso 1 1 calc R . .
C3 C 0.4548(6) 0.4022(4) -0.1139(4) 0.0409(19) Uani 1 1 d . . .
H3A H 0.3855 0.4028 -0.1330 0.049 Uiso 1 1 calc R . .
C4 C 0.6958(5) 0.4756(4) -0.0301(4) 0.0329(17) Uani 1 1 d . . .
C5 C 0.6855(6) 0.5426(4) -0.0046(4) 0.043(2) Uani 1 1 d . . .
H5A H 0.6221 0.5630 -0.0119 0.052 Uiso 1 1 calc R . .
C6 C 0.7897(5) 0.4452(4) -0.0207(4) 0.0347(17) Uani 1 1 d . . .
H6A H 0.7966 0.4007 -0.0391 0.042 Uiso 1 1 calc R . .
C7 C 0.7699(6) 0.5788(4) 0.0318(5) 0.050(2) Uani 1 1 d . . .
H7A H 0.7639 0.6245 0.0478 0.060 Uiso 1 1 calc R . .
C8 C 0.8616(6) 0.5481(4) 0.0444(4) 0.0374(18) Uani 1 1 d . . .
C9 C 0.8739(5) 0.4827(4) 0.0172(4) 0.0383(19) Uani 1 1 d . . .
H9A H 0.9379 0.4636 0.0241 0.046 Uiso 1 1 calc R . .
N3 N 1.0956(7) 0.5999(5) 0.1619(5) 0.0363(14) Uani 0.70 1 d PGU . 1
C11 C 1.0198(8) 0.5530(7) 0.1382(6) 0.0353(13) Uani 0.70 1 d PGU . 1
H11 H 1.0155 0.5080 0.1563 0.042 Uiso 0.70 1 calc PR . 1
N4 N 0.9514(8) 0.5832(6) 0.0835(5) 0.0367(13) Uani 0.70 1 d PGU . 1
C10 C 0.9849(6) 0.6488(4) 0.0734(4) 0.0427(18) Uani 0.70 1 d PGU . 1
H10 H 0.9524 0.6811 0.0392 0.051 Uiso 0.70 1 calc PR . 1
C12 C 1.0740(6) 0.6592(4) 0.1219(4) 0.0414(17) Uani 0.70 1 d PGU . 1
H12 H 1.1134 0.6998 0.1268 0.050 Uiso 0.70 1 calc PR . 1
N3A N 1.0860(17) 0.6022(13) 0.1745(12) 0.0363(14) Uani 0.30 1 d PGU . 2
C11A C 1.0293(19) 0.5527(15) 0.1316(14) 0.0353(13) Uani 0.30 1 d PGU . 2
H11A H 1.0459 0.5052 0.1290 0.042 Uiso 0.30 1 calc PR . 2
N4A N 0.9441(18) 0.5848(13) 0.0932(13) 0.0367(13) Uani 0.30 1 d PGU . 2
C10A C 0.9482(14) 0.6541(9) 0.1123(10) 0.039(2) Uani 0.30 1 d PGU . 2
H10A H 0.8996 0.6882 0.0942 0.047 Uiso 0.30 1 calc PR . 2
C12A C 1.0359(14) 0.6649(9) 0.1626(10) 0.038(2) Uani 0.30 1 d PGU . 2
H12A H 1.0578 0.7076 0.1850 0.045 Uiso 0.30 1 calc PR . 2
C13 C 0.6117(5) 0.4907(4) -0.2204(4) 0.0367(18) Uani 1 1 d . . .
H13A H 0.5800 0.4496 -0.2116 0.044 Uiso 1 1 calc R . .
C14 C 0.5784(5) 0.5563(4) -0.2168(4) 0.0390(19) Uani 1 1 d . . .
H14A H 0.5197 0.5690 -0.2052 0.047 Uiso 1 1 calc R . .
C15 C 0.7174(5) 0.5600(3) -0.2475(4) 0.0321(17) Uani 1 1 d . . .
H15A H 0.7724 0.5770 -0.2615 0.038 Uiso 1 1 calc R . .
C16 C 0.6443(5) 0.6778(4) -0.2340(4) 0.0302(17) Uani 1 1 d . . .
C17 C 0.6096(6) 0.7134(4) -0.1853(4) 0.042(2) Uani 1 1 d . . .
H17 H 0.5860 0.6887 -0.1520 0.050 Uiso 1 1 calc R . .
C18 C 0.6783(5) 0.7137(4) -0.2836(4) 0.0361(18) Uani 1 1 d . . .
H18 H 0.7013 0.6890 -0.3172 0.043 Uiso 1 1 calc R . .
C19 C 0.7613(6) 0.3718(4) -0.3982(4) 0.0421(19) Uani 1 1 d . . .
H19A H 0.7070 0.3418 -0.4007 0.050 Uiso 1 1 calc R . .
C20 C 0.8845(6) 0.4433(4) -0.3581(4) 0.0377(19) Uani 1 1 d . . .
H20A H 0.9319 0.4721 -0.3282 0.045 Uiso 1 1 calc R . .
C21 C 0.7994(6) 0.3874(4) -0.4527(4) 0.049(2) Uani 1 1 d . . .
H21A H 0.7774 0.3706 -0.4987 0.058 Uiso 1 1 calc R . .
C22 C 0.9410(6) 0.4662(4) -0.4641(4) 0.0337(18) Uani 1 1 d . . .
C23 C 1.0389(6) 0.4827(4) -0.4296(4) 0.044(2) Uani 1 1 d . . .
H23 H 1.0649 0.4708 -0.3824 0.052 Uiso 1 1 calc R . .
C24 C 0.9017(6) 0.4828(4) -0.5339(4) 0.043(2) Uani 1 1 d . . .
H24 H 0.8355 0.4711 -0.5567 0.052 Uiso 1 1 calc R . .
O1W O 1.1915(8) 0.2500 0.0268(6) 0.019(3) Uiso 0.50 2 d SP . .
O2W O 0.3995(12) 0.2500 0.0126(9) 0.055(4) Uiso 0.50 2 d SP . .
N11 N 0.7153(13) 0.7500 0.4123(9) 0.121(6) Uiso 1 2 d SD . .
C111 C 0.7184(17) 0.7500 0.4883(10) 0.148(3) Uiso 1 2 d SDU . .
C112 C 0.6172(17) 0.7500 0.5021(14) 0.155(3) Uiso 1 2 d SDU . .
C113 C 0.543(2) 0.7114(14) 0.5302(18) 0.154(4) Uiso 0.50 1 d PDU . .
C114 C 0.4541(19) 0.7500 0.5430(14) 0.157(4) Uiso 1 2 d SDU . .
C211 C 0.8179(15) 0.7250(15) 0.4092(15) 0.150(3) Uiso 0.50 1 d PDU . .
C212 C 0.857(2) 0.7013(14) 0.3477(15) 0.153(4) Uiso 0.50 1 d PDU . .
C213 C 0.9425(18) 0.7500 0.3421(12) 0.153 Uiso 1 2 d SDU . .
C214 C 0.9790(19) 0.7500 0.2787(12) 0.153 Uiso 1 2 d SDU . .
C311 C 0.6618(12) 0.6861(8) 0.3774(9) 0.149(3) Uiso 1 1 d DU . .
C312 C 0.671(3) 0.6201(13) 0.4235(14) 0.154(3) Uiso 0.50 1 d PDU A 1
C313 C 0.628(3) 0.5705(18) 0.3604(17) 0.155(3) Uiso 0.50 1 d PDU A 1
C314 C 0.649(3) 0.5662(19) 0.2889(16) 0.166(6) Uiso 0.50 1 d PDU A 1
C412 C 0.708(2) 0.6133(11) 0.387(2) 0.155(3) Uiso 0.50 1 d PDU A 2
C413 C 0.635(2) 0.5532(19) 0.391(2) 0.156(4) Uiso 0.50 1 d PDU A 2
C414 C 0.531(2) 0.5489(18) 0.3998(19) 0.145(6) Uiso 0.50 1 d PDU A 2


_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 O24 1.707(7) . ?
Mo1 O16 1.868(4) . ?
Mo1 O16 1.868(4) 4_565 ?
Mo1 O22 1.941(4) 4_565 ?
Mo1 O22 1.941(4) . ?
Mo1 O19 2.435(6) . ?
Mo2 O17 1.692(4) . ?
Mo2 O23 1.855(5) . ?
Mo2 O20 1.906(4) . ?
Mo2 O15 1.923(3) . ?
Mo2 O16 1.961(5) . ?
Mo2 O19 2.430(4) . ?
Mo3 O14 1.686(5) . ?
Mo3 O22 1.882(4) . ?
Mo3 O3 1.9076(17) . ?
Mo3 O21 1.913(4) . ?
Mo3 O6 1.929(5) . ?
Mo3 O18 2.424(4) . ?
Mo4 O11 1.689(5) . ?
Mo4 O7 1.893(5) . ?
Mo4 O6 1.901(5) . ?
Mo4 O20 1.921(4) . ?
Mo4 O10 1.944(5) . ?
Mo4 O18 2.435(4) . ?
Mo5 O9 1.662(5) . ?
Mo5 O21 1.917(5) . ?
Mo5 O7 1.928(5) . ?
Mo5 O12 1.934(5) . ?
Mo5 O4 1.9346(18) . ?
Mo5 O18 2.445(4) . ?
Mo6 O5 1.684(5) . ?
Mo6 O8 1.868(5) . ?
Mo6 O10 1.881(5) . ?
Mo6 O13 1.923(3) . ?
Mo6 O23 1.983(5) . ?
Mo6 O2 2.437(5) . ?
Mo7 O1 1.673(7) . ?
Mo7 O12 1.879(5) 4_565 ?
Mo7 O12 1.879(5) . ?
Mo7 O8 1.968(5) . ?
Mo7 O8 1.968(5) 4_565 ?
Mo7 O2 2.426(6) . ?
P1 O19 1.522(6) . ?
P1 O18 1.532(4) 4_565 ?
P1 O18 1.532(4) . ?
P1 O2 1.534(7) . ?
O2 Mo6 2.437(4) 4_565 ?
O3 Mo3 1.9076(17) 4_565 ?
O4 Mo5 1.9346(18) 4_565 ?
O13 Mo6 1.923(3) 4_565 ?
O15 Mo2 1.923(3) 4_565 ?
O19 Mo2 2.430(4) 4_565 ?
Mo8 O25 1.698(8) . ?
Mo8 O26 1.751(7) . ?
Mo8 O27 1.766(5) . ?
Mo8 O27 1.766(5) 4_565 ?
O26 Zn1 1.980(7) . ?
O27 Zn2 1.931(5) . ?
Zn1 N1 1.995(6) . ?
Zn1 N1 1.995(6) 4_565 ?
Zn1 Cl1 2.232(3) . ?
Zn2 N3A 1.97(2) 3_765 ?
Zn2 N7 1.992(6) . ?
Zn2 N5 1.992(5) . ?
Zn2 N3 2.006(10) 3_765 ?
N1 C1 1.324(9) . ?
N1 C3 1.362(9) . ?
N2 C1 1.346(8) . ?
N2 C2 1.378(9) . ?
N2 C4 1.445(9) . ?
N5 C15 1.299(8) . ?
N5 C13 1.366(8) . ?
N6 C15 1.347(8) . ?
N6 C14 1.366(8) . ?
N6 C16 1.438(8) . ?
N7 C20 1.339(8) . ?
N7 C19 1.361(9) . ?
N8 C20 1.333(9) . ?
N8 C21 1.370(9) . ?
N8 C22 1.433(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.341(10) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(10) . ?
C4 C6 1.384(10) . ?
C5 C7 1.375(11) . ?
C5 H5A 0.9300 . ?
C6 C9 1.395(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.353(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.374(10) . ?
C8 N4 1.435(13) . ?
C8 N4A 1.45(3) . ?
C9 H9A 0.9300 . ?
N3 C11 1.355(8) . ?
N3 C12 1.355(8) . ?
N3 Zn2 2.006(10) 3_765 ?
C11 N4 1.355(8) . ?
C11 H11 0.9300 . ?
N4 C10 1.355(8) . ?
C10 C12 1.355(8) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
N3A C11A 1.359(19) . ?
N3A C12A 1.359(19) . ?
N3A Zn2 1.97(2) 3_765 ?
C11A N4A 1.359(19) . ?
C11A H11A 0.9300 . ?
N4A C10A 1.359(19) . ?
C10A C12A 1.359(19) . ?
C10A H10A 0.9300 . ?
C12A H12A 0.9300 . ?
C13 C14 1.329(10) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.359(10) . ?
C16 C18 1.370(10) . ?
C17 C17 1.382(13) 4_575 ?
C17 H17 0.9300 . ?
C18 C18 1.369(13) 4_575 ?
C18 H18 0.9300 . ?
C19 C21 1.346(10) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C24 1.373(11) . ?
C22 C23 1.376(10) . ?
C23 C24 1.387(10) 3_764 ?
C23 H23 0.9300 . ?
C24 C23 1.387(10) 3_764 ?
C24 H24 0.9300 . ?
N11 C111 1.483(10) . ?
N11 C311 1.485(9) . ?
N11 C311 1.485(9) 4_575 ?
N11 C211 1.508(10) 4_575 ?
N11 C211 1.508(10) . ?
C111 C112 1.493(10) . ?
C112 C113 1.478(10) 4_575 ?
C112 C113 1.478(10) . ?
C113 C113 1.46(5) 4_575 ?
C113 C114 1.503(10) . ?
C114 C113 1.503(10) 4_575 ?
C211 C211 0.94(6) 4_575 ?
C211 C212 1.516(10) . ?
C211 C212 2.01(3) 4_575 ?
C212 C213 1.524(10) . ?
C212 C212 1.84(5) 4_575 ?
C212 C211 2.01(3) 4_575 ?
C213 C214 1.464(10) . ?
C213 C212 1.524(10) 4_575 ?
C311 C412 1.508(10) . ?
C311 C312 1.526(10) . ?
C312 C313 1.541(10) . ?
C313 C314 1.512(10) . ?
C412 C413 1.537(10) . ?
C413 C414 1.488(10) . ?

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
O24 Mo1 O16 102.6(2) . . ?
O24 Mo1 O16 102.6(2) . 4_565 ?
O16 Mo1 O16 89.8(3) . 4_565 ?
O24 Mo1 O22 100.7(2) . 4_565 ?
O16 Mo1 O22 156.3(2) . 4_565 ?
O16 Mo1 O22 88.89(19) 4_565 4_565 ?
O24 Mo1 O22 100.7(2) . . ?
O16 Mo1 O22 88.89(19) . . ?
O16 Mo1 O22 156.3(2) 4_565 . ?
O22 Mo1 O22 83.0(3) 4_565 . ?
O24 Mo1 O19 174.4(3) . . ?
O16 Mo1 O19 73.53(16) . . ?
O16 Mo1 O19 73.53(16) 4_565 . ?
O22 Mo1 O19 83.47(17) 4_565 . ?
O22 Mo1 O19 83.47(17) . . ?
O17 Mo2 O23 103.6(2) . . ?
O17 Mo2 O20 101.1(2) . . ?
O23 Mo2 O20 87.7(2) . . ?
O17 Mo2 O15 101.4(2) . . ?
O23 Mo2 O15 91.5(2) . . ?
O20 Mo2 O15 157.0(2) . . ?
O17 Mo2 O16 99.7(2) . . ?
O23 Mo2 O16 156.67(18) . . ?
O20 Mo2 O16 86.52(19) . . ?
O15 Mo2 O16 85.2(2) . . ?
O17 Mo2 O19 170.4(2) . . ?
O23 Mo2 O19 84.7(2) . . ?
O20 Mo2 O19 83.77(16) . . ?
O15 Mo2 O19 73.31(18) . . ?
O16 Mo2 O19 72.21(19) . . ?
O14 Mo3 O22 103.3(2) . . ?
O14 Mo3 O3 101.4(3) . . ?
O22 Mo3 O3 86.6(2) . . ?
O14 Mo3 O21 100.9(2) . . ?
O22 Mo3 O21 155.8(2) . . ?
O3 Mo3 O21 87.8(2) . . ?
O14 Mo3 O6 101.6(2) . . ?
O22 Mo3 O6 89.24(19) . . ?
O3 Mo3 O6 156.9(2) . . ?
O21 Mo3 O6 86.73(19) . . ?
O14 Mo3 O18 171.6(2) . . ?
O22 Mo3 O18 83.49(17) . . ?
O3 Mo3 O18 83.7(2) . . ?
O21 Mo3 O18 72.45(17) . . ?
O6 Mo3 O18 73.21(17) . . ?
O11 Mo4 O7 101.7(2) . . ?
O11 Mo4 O6 103.3(2) . . ?
O7 Mo4 O6 89.0(2) . . ?
O11 Mo4 O20 101.8(2) . . ?
O7 Mo4 O20 156.16(19) . . ?
O6 Mo4 O20 89.1(2) . . ?
O11 Mo4 O10 100.3(2) . . ?
O7 Mo4 O10 88.3(2) . . ?
O6 Mo4 O10 156.32(19) . . ?
O20 Mo4 O10 84.0(2) . . ?
O11 Mo4 O18 173.9(2) . . ?
O7 Mo4 O18 73.34(17) . . ?
O6 Mo4 O18 73.40(17) . . ?
O20 Mo4 O18 83.36(16) . . ?
O10 Mo4 O18 83.30(17) . . ?
O9 Mo5 O21 101.9(2) . . ?
O9 Mo5 O7 101.6(2) . . ?
O21 Mo5 O7 88.0(2) . . ?
O9 Mo5 O12 102.0(2) . . ?
O21 Mo5 O12 156.08(19) . . ?
O7 Mo5 O12 88.3(2) . . ?
O9 Mo5 O4 102.9(3) . . ?
O21 Mo5 O4 88.0(3) . . ?
O7 Mo5 O4 155.4(2) . . ?
O12 Mo5 O4 85.6(3) . . ?
O9 Mo5 O18 171.3(2) . . ?
O21 Mo5 O18 71.90(16) . . ?
O7 Mo5 O18 72.56(16) . . ?
O12 Mo5 O18 84.45(17) . . ?
O4 Mo5 O18 83.2(2) . . ?
O5 Mo6 O8 102.6(2) . . ?
O5 Mo6 O10 103.0(2) . . ?
O8 Mo6 O10 92.7(2) . . ?
O5 Mo6 O13 100.9(3) . . ?
O8 Mo6 O13 89.3(2) . . ?
O10 Mo6 O13 155.0(2) . . ?
O5 Mo6 O23 99.5(2) . . ?
O8 Mo6 O23 157.8(2) . . ?
O10 Mo6 O23 83.42(19) . . ?
O13 Mo6 O23 85.4(2) . . ?
O5 Mo6 O2 172.2(2) . . ?
O8 Mo6 O2 73.7(2) . . ?
O10 Mo6 O2 84.20(18) . . ?
O13 Mo6 O2 72.5(2) . . ?
O23 Mo6 O2 84.12(19) . . ?
O1 Mo7 O12 103.1(2) . 4_565 ?
O1 Mo7 O12 103.1(2) . . ?
O12 Mo7 O12 88.8(3) 4_565 . ?
O1 Mo7 O8 100.3(3) . . ?
O12 Mo7 O8 156.5(2) 4_565 . ?
O12 Mo7 O8 88.6(2) . . ?
O1 Mo7 O8 100.3(2) . 4_565 ?
O12 Mo7 O8 88.6(2) 4_565 4_565 ?
O12 Mo7 O8 156.5(2) . 4_565 ?
O8 Mo7 O8 84.5(3) . 4_565 ?
O1 Mo7 O2 169.9(3) . . ?
O12 Mo7 O2 84.00(18) 4_565 . ?
O12 Mo7 O2 84.00(18) . . ?
O8 Mo7 O2 72.46(17) . . ?
O8 Mo7 O2 72.46(17) 4_565 . ?
O19 P1 O18 109.3(2) . 4_565 ?
O19 P1 O18 109.3(2) . . ?
O18 P1 O18 109.6(3) 4_565 . ?
O19 P1 O2 110.1(3) . . ?
O18 P1 O2 109.2(2) 4_565 . ?
O18 P1 O2 109.2(2) . . ?
P1 O2 Mo7 126.9(3) . . ?
P1 O2 Mo6 125.7(2) . . ?
Mo7 O2 Mo6 88.81(18) . . ?
P1 O2 Mo6 125.7(2) . 4_565 ?
Mo7 O2 Mo6 88.81(18) . 4_565 ?
Mo6 O2 Mo6 89.0(2) . 4_565 ?
Mo3 O3 Mo3 149.4(3) . 4_565 ?
Mo5 O4 Mo5 151.3(4) . 4_565 ?
Mo4 O6 Mo3 124.7(2) . . ?
Mo4 O7 Mo5 125.6(2) . . ?
Mo6 O8 Mo7 125.0(3) . . ?
Mo6 O10 Mo4 154.2(3) . . ?
Mo7 O12 Mo5 149.9(3) . . ?
Mo6 O13 Mo6 125.3(3) 4_565 . ?
Mo2 O15 Mo2 124.4(3) 4_565 . ?
Mo1 O16 Mo2 125.3(2) . . ?
P1 O18 Mo3 126.2(2) . . ?
P1 O18 Mo4 126.6(2) . . ?
Mo3 O18 Mo4 88.60(14) . . ?
P1 O18 Mo5 125.7(2) . . ?
Mo3 O18 Mo5 89.18(14) . . ?
Mo4 O18 Mo5 88.27(13) . . ?
P1 O19 Mo2 126.1(2) . . ?
P1 O19 Mo2 126.1(2) . 4_565 ?
Mo2 O19 Mo2 88.89(19) . 4_565 ?
P1 O19 Mo1 126.1(3) . . ?
Mo2 O19 Mo1 88.73(17) . . ?
Mo2 O19 Mo1 88.73(17) 4_565 . ?
Mo2 O20 Mo4 150.3(3) . . ?
Mo3 O21 Mo5 126.4(2) . . ?
Mo3 O22 Mo1 152.6(3) . . ?
Mo2 O23 Mo6 150.0(3) . . ?
O25 Mo8 O26 107.4(4) . . ?
O25 Mo8 O27 109.2(2) . . ?
O26 Mo8 O27 110.2(2) . . ?
O25 Mo8 O27 109.2(2) . 4_565 ?
O26 Mo8 O27 110.2(2) . 4_565 ?
O27 Mo8 O27 110.4(4) . 4_565 ?
Mo8 O26 Zn1 148.2(5) . . ?
Mo8 O27 Zn2 155.2(3) . . ?
O26 Zn1 N1 100.1(2) . . ?
O26 Zn1 N1 100.1(2) . 4_565 ?
N1 Zn1 N1 125.2(4) . 4_565 ?
O26 Zn1 Cl1 120.0(2) . . ?
N1 Zn1 Cl1 106.31(17) . . ?
N1 Zn1 Cl1 106.31(17) 4_565 . ?
O27 Zn2 N3A 105.8(7) . 3_765 ?
O27 Zn2 N7 109.5(2) . . ?
N3A Zn2 N7 106.2(7) 3_765 . ?
O27 Zn2 N5 106.6(2) . . ?
N3A Zn2 N5 118.6(7) 3_765 . ?
N7 Zn2 N5 109.9(2) . . ?
O27 Zn2 N3 102.3(3) . 3_765 ?
N3A Zn2 N3 8.9(8) 3_765 3_765 ?
N7 Zn2 N3 115.1(3) . 3_765 ?
N5 Zn2 N3 112.8(3) . 3_765 ?
C1 N1 C3 105.9(6) . . ?
C1 N1 Zn1 129.3(5) . . ?
C3 N1 Zn1 124.5(5) . . ?
C1 N2 C2 107.5(6) . . ?
C1 N2 C4 125.6(6) . . ?
C2 N2 C4 126.9(6) . . ?
C15 N5 C13 106.1(6) . . ?
C15 N5 Zn2 129.7(5) . . ?
C13 N5 Zn2 124.1(4) . . ?
C15 N6 C14 105.5(6) . . ?
C15 N6 C16 126.2(5) . . ?
C14 N6 C16 128.2(5) . . ?
C20 N7 C19 105.5(6) . . ?
C20 N7 Zn2 126.3(5) . . ?
C19 N7 Zn2 127.9(5) . . ?
C20 N8 C21 108.1(6) . . ?
C20 N8 C22 124.7(6) . . ?
C21 N8 C22 127.3(6) . . ?
N1 C1 N2 110.4(6) . . ?
N1 C1 H1A 124.8 . . ?
N2 C1 H1A 124.8 . . ?
C3 C2 N2 105.6(6) . . ?
C3 C2 H2A 127.2 . . ?
N2 C2 H2A 127.2 . . ?
C2 C3 N1 110.7(7) . . ?
C2 C3 H3A 124.7 . . ?
N1 C3 H3A 124.7 . . ?
C5 C4 C6 121.0(7) . . ?
C5 C4 N2 120.3(6) . . ?
C6 C4 N2 118.7(6) . . ?
C7 C5 C4 119.2(7) . . ?
C7 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C4 C6 C9 118.5(7) . . ?
C4 C6 H6A 120.7 . . ?
C9 C6 H6A 120.7 . . ?
C8 C7 C5 120.3(7) . . ?
C8 C7 H7A 119.8 . . ?
C5 C7 H7A 119.8 . . ?
C7 C8 C9 121.2(7) . . ?
C7 C8 N4 122.2(8) . . ?
C9 C8 N4 116.5(7) . . ?
C7 C8 N4A 116.6(11) . . ?
C9 C8 N4A 121.9(11) . . ?
N4 C8 N4A 9.5(12) . . ?
C8 C9 C6 119.6(7) . . ?
C8 C9 H9A 120.2 . . ?
C6 C9 H9A 120.2 . . ?
C11 N3 C12 108.0 . . ?
C11 N3 Zn2 128.5(5) . 3_765 ?
C12 N3 Zn2 123.3(5) . 3_765 ?
N4 C11 N3 108.0 . . ?
N4 C11 H11 126.0 . . ?
N3 C11 H11 126.0 . . ?
C11 N4 C10 108.0 . . ?
C11 N4 C8 123.5(7) . . ?
C10 N4 C8 128.5(7) . . ?
C12 C10 N4 108.0 . . ?
C12 C10 H10 126.0 . . ?
N4 C10 H10 126.0 . . ?
C10 C12 N3 108.0 . . ?
C10 C12 H12 126.0 . . ?
N3 C12 H12 126.0 . . ?
C11A N3A C12A 108.0 . . ?
C11A N3A Zn2 129.2(13) . 3_765 ?
C12A N3A Zn2 122.7(13) . 3_765 ?
N3A C11A N4A 108.0 . . ?
N3A C11A H11A 126.0 . . ?
N4A C11A H11A 126.0 . . ?
C11A N4A C10A 108.0 . . ?
C11A N4A C8 124.3(16) . . ?
C10A N4A C8 127.5(16) . . ?
C12A C10A N4A 108.0 . . ?
C12A C10A H10A 126.0 . . ?
N4A C10A H10A 126.0 . . ?
C10A C12A N3A 108.0 . . ?
C10A C12A H12A 126.0 . . ?
N3A C12A H12A 126.0 . . ?
C14 C13 N5 109.0(6) . . ?
C14 C13 H13A 125.5 . . ?
N5 C13 H13A 125.5 . . ?
C13 C14 N6 107.7(6) . . ?
C13 C14 H14A 126.2 . . ?
N6 C14 H14A 126.2 . . ?
N5 C15 N6 111.7(6) . . ?
N5 C15 H15A 124.2 . . ?
N6 C15 H15A 124.2 . . ?
C17 C16 C18 120.6(7) . . ?
C17 C16 N6 119.7(6) . . ?
C18 C16 N6 119.7(6) . . ?
C16 C17 C17 119.7(4) . 4_575 ?
C16 C17 H17 120.2 . . ?
C17 C17 H17 120.2 4_575 . ?
C18 C18 C16 119.7(4) 4_575 . ?
C18 C18 H18 120.1 4_575 . ?
C16 C18 H18 120.1 . . ?
C21 C19 N7 110.4(7) . . ?
C21 C19 H19A 124.8 . . ?
N7 C19 H19A 124.8 . . ?
N8 C20 N7 110.3(7) . . ?
N8 C20 H20A 124.9 . . ?
N7 C20 H20A 124.9 . . ?
C19 C21 N8 105.7(7) . . ?
C19 C21 H21A 127.1 . . ?
N8 C21 H21A 127.1 . . ?
C24 C22 C23 121.1(7) . . ?
C24 C22 N8 119.0(7) . . ?
C23 C22 N8 119.9(7) . . ?
C22 C23 C24 119.3(8) . 3_764 ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 3_764 . ?
C22 C24 C23 119.6(7) . 3_764 ?
C22 C24 H24 120.2 . . ?
C23 C24 H24 120.2 3_764 . ?
C111 N11 C311 110.1(12) . . ?
C111 N11 C311 110.1(12) . 4_575 ?
C311 N11 C311 108.8(19) . 4_575 ?
C111 N11 C211 105.3(17) . 4_575 ?
C311 N11 C211 126.4(17) . 4_575 ?
C311 N11 C211 94.8(14) 4_575 4_575 ?
C111 N11 C211 105.3(16) . . ?
C311 N11 C211 94.8(14) . . ?
C311 N11 C211 126.4(17) 4_575 . ?
C211 N11 C211 36(2) 4_575 . ?
N11 C111 C112 114.0(19) . . ?
C113 C112 C113 59(2) 4_575 . ?
C113 C112 C111 147.5(15) 4_575 . ?
C113 C112 C111 147.5(15) . . ?
C113 C113 C112 60.5(12) 4_575 . ?
C113 C113 C114 61.0(12) 4_575 . ?
C112 C113 C114 120(2) . . ?
C113 C114 C113 58(2) 4_575 . ?
C211 C211 N11 71.8(11) 4_575 . ?
C211 C211 C212 107.1(14) 4_575 . ?
N11 C211 C212 131(2) . . ?
C211 C211 C212 46.2(9) 4_575 4_575 ?
N11 C211 C212 102.2(17) . 4_575 ?
C212 C211 C212 61.0(18) . 4_575 ?
C211 C212 C213 109.0(13) . . ?
C211 C212 C212 72.9(14) . 4_575 ?
C213 C212 C212 52.9(12) . 4_575 ?
C211 C212 C211 26.7(15) . 4_575 ?
C213 C212 C211 87.8(14) . 4_575 ?
C212 C212 C211 46.2(9) 4_575 4_575 ?
C214 C213 C212 120.7(18) . 4_575 ?
C214 C213 C212 120.7(18) . . ?
C212 C213 C212 74(2) 4_575 . ?
N11 C311 C412 122.5(18) . . ?
N11 C311 C312 115.9(17) . . ?
C412 C311 C312 38.3(16) . . ?
C311 C312 C313 93.7(18) . . ?
C314 C313 C312 130.9(14) . . ?
C311 C412 C413 114(3) . . ?
C414 C413 C412 136(3) . . ?

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
C1 H1A O24 0.93 2.32 3.239(9) 170.3 .
C2 H2A O14 0.93 2.32 3.250(9) 176.4 3_665
C11 H11 O17 0.93 2.63 3.240(13) 123.8 .
C11 H11 O20 0.93 2.31 3.174(13) 155.2 .
C10 H10 O1W 0.93 2.44 3.302(12) 154.4 3_765
C12 H12 O24 0.93 2.63 3.289(9) 128.4 3_765
C11A H11A O17 0.93 2.24 3.16(3) 171.5 .
C10A H10A O1W 0.93 2.65 3.42(2) 140.4 3_765
C14 H14A O21 0.93 2.30 3.156(8) 152.9 3_665
C15 H15A O23 0.93 2.48 3.317(8) 150.1 3_765
C19 H19A O25 0.93 2.64 3.516(10) 156.4 .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.149
