# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1024730'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H47 Cu7 Mo12 N40 O48 P'
_chemical_formula_weight         3579.29

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5446(12)
_cell_length_b                   14.7733(16)
_cell_length_c                   15.4797(16)
_cell_angle_alpha                66.933(2)
_cell_angle_beta                 69.503(2)
_cell_angle_gamma                89.899(2)
_cell_volume                     2247.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1721
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_T_max  0.6323
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11471
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7870
_reflns_number_gt                5626
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 The soft restraints of ISOR were applied on the disordered atoms to keep their geometries and atomic displacement parameters reasonable. 
During the refinement compound 1, the restraint command 'ISOR' was used to refine the non-H atoms with ADP problems.
These atoms are as follows: O2 O4. 
;



_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)+(0.0767P)²+4.3736P] 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         7870
_refine_ls_number_parameters     720
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.086
_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
P1 P 1.0000 -1.0000 1.0000 0.0169(8) Uani 1 2 d S . .
Cu1 Cu 1.32020(13) -0.57580(11) 0.53229(10) 0.0295(3) Uani 1 1 d . . .
C1 C 1.3430(10) -0.5393(8) 0.6896(8) 0.028(3) Uani 1 1 d . . .
Mo1 Mo 1.10127(9) -0.80759(8) 0.75154(7) 0.0284(3) Uani 1 1 d . . .
N1 N 1.4283(8) -0.6442(7) 0.6103(7) 0.027(2) Uani 1 1 d . . .
O1W O 1.3869(7) -0.9024(6) 0.3356(6) 0.038(2) Uani 1 1 d . . .
O1 O 1.0552(12) -0.9336(10) 1.0328(9) 0.017(3) Uani 0.50 1 d P . .
Mo2 Mo 0.99259(9) -1.05431(7) 0.79852(7) 0.0251(2) Uani 1 1 d . . .
Cu2 Cu 1.86372(12) -0.68567(10) 0.23255(9) 0.0227(3) Uani 1 1 d . . .
C2 C 1.4235(10) -0.6172(8) 0.6836(8) 0.029(3) Uani 1 1 d . . .
N2 N 1.3214(8) -0.4916(7) 0.7483(6) 0.029(2) Uani 1 1 d . . .
O2W O 1.6501(10) -0.9828(9) 0.7647(8) 0.076(3) Uani 1 1 d . . .
O2 O 0.9434(11) -1.0209(9) 1.1053(9) 0.014(3) Uani 0.50 1 d PU . .
Mo3 Mo 0.71621(10) -1.00125(8) 1.18906(7) 0.0322(3) Uani 1 1 d . . .
Cu3 Cu 1.52771(12) -0.78865(10) 0.25012(10) 0.0244(3) Uani 1 1 d . . .
C3 C 1.4862(11) -0.6599(9) 0.7493(9) 0.037(3) Uani 1 1 d . . .
H3A H 1.4802 -0.6407 0.8010 0.044 Uiso 1 1 calc R . .
N3 N 1.2434(9) -0.4291(8) 0.7161(7) 0.039(3) Uani 1 1 d . . .
O3W O 1.2774(18) -0.9048(16) 0.5367(13) 0.170(8) Uani 1 1 d . . .
O3 O 0.9975(11) -1.1109(9) 1.0672(9) 0.016(3) Uani 0.50 1 d P . .
Mo4 Mo 0.79577(11) -0.82957(9) 0.93321(9) 0.0407(3) Uani 1 1 d . . .
N4 N 1.2217(10) -0.4407(7) 0.6414(7) 0.037(2) Uani 1 1 d . . .
C4 C 1.5571(12) -0.7314(10) 0.7340(10) 0.043(3) Uani 1 1 d . . .
H4A H 1.6016 -0.7603 0.7750 0.052 Uiso 1 1 calc R . .
Cu4 Cu 2.0000 -0.5000 0.0000 0.0234(4) Uani 1 2 d S . .
O4 O 0.8515(13) -0.9885(10) 1.0296(9) 0.018(3) Uani 0.50 1 d PU . .
C5 C 1.5624(11) -0.7605(10) 0.6584(9) 0.039(3) Uani 1 1 d . . .
H5A H 1.6098 -0.8090 0.6482 0.047 Uiso 1 1 calc R . .
Mo5 Mo 1.06640(9) -0.74832(8) 0.95942(8) 0.0301(3) Uani 1 1 d . . .
N5 N 1.2858(9) -0.5110(7) 0.6240(7) 0.032(2) Uani 1 1 d . . .
O5 O 1.1275(8) -0.7381(10) 0.8198(8) 0.078(4) Uani 1 1 d . . .
C6 C 1.4962(11) -0.7163(9) 0.5980(9) 0.037(3) Uani 1 1 d . . .
H6A H 1.4981 -0.7366 0.5478 0.045 Uiso 1 1 calc R . .
N6 N 1.9349(8) -0.7460(7) 0.3434(7) 0.026(2) Uani 1 1 d . . .
Mo6 Mo 0.70906(10) -1.08870(8) 1.00727(8) 0.0323(3) Uani 1 1 d . . .
O6 O 0.9219(7) -0.7989(9) 0.8097(8) 0.064(3) Uani 1 1 d . . .
C7 C 1.7384(10) -0.8443(9) 0.4216(7) 0.029(3) Uani 1 1 d . . .
N7 N 1.6363(9) -0.9066(9) 0.4898(8) 0.050(3) Uani 1 1 d . . .
O7 O 0.6555(11) -1.0758(9) 1.1269(9) 0.081(3) Uiso 1 1 d . . .
N8 N 1.5571(10) -0.8979(8) 0.4411(8) 0.048(3) Uani 1 1 d . . .
O8 O 0.7057(7) -0.7459(6) 0.9040(6) 0.0317(19) Uani 1 1 d . . .
C8 C 1.8542(10) -0.8210(9) 0.4298(8) 0.027(3) Uani 1 1 d . . .
O9 O 1.1029(7) -0.6310(5) 0.9380(5) 0.0338(19) Uani 1 1 d . . .
C9 C 1.8830(12) -0.8715(10) 0.5133(10) 0.051(4) Uani 1 1 d . . .
H9A H 1.8252 -0.9214 0.5719 0.062 Uiso 1 1 calc R . .
N9 N 1.6108(8) -0.8342(7) 0.3479(7) 0.031(2) Uani 1 1 d . . .
N10 N 1.7257(8) -0.7976(6) 0.3329(6) 0.022(2) Uani 1 1 d . . .
O10 O 1.1454(8) -0.7174(6) 0.6349(6) 0.042(2) Uani 1 1 d . . .
C10 C 2.0021(14) -0.8450(11) 0.5064(10) 0.061(5) Uani 1 1 d . . .
H10A H 2.0251 -0.8776 0.5614 0.073 Uiso 1 1 calc R . .
N11 N 1.4608(8) -0.7325(7) 0.1378(7) 0.027(2) Uani 1 1 d . . .
O11 O 0.5832(7) -1.0104(7) 1.2792(7) 0.052(3) Uani 1 1 d . . .
C11 C 2.0856(13) -0.7719(11) 0.4203(11) 0.054(4) Uani 1 1 d . . .
H11A H 2.1658 -0.7551 0.4157 0.065 Uiso 1 1 calc R . .
N12 N 1.6794(8) -0.6947(7) 0.1383(6) 0.023(2) Uani 1 1 d . . .
O12 O 1.2299(7) -0.7949(7) 0.9510(6) 0.055(3) Uani 1 1 d . . .
C12 C 2.0498(12) -0.7234(9) 0.3405(10) 0.040(3) Uani 1 1 d . . .
H12A H 2.1068 -0.6729 0.2820 0.049 Uiso 1 1 calc R . .
N13 N 1.7895(8) -0.6583(6) 0.1269(6) 0.0212(19) Uani 1 1 d . . .
C13 C 1.6612(10) -0.6385(9) 0.0527(7) 0.024(2) Uani 1 1 d . . .
O13 O 0.8247(8) -1.0610(7) 0.8662(7) 0.057(3) Uani 1 1 d . . .
C14 C 1.5377(10) -0.6570(8) 0.0517(8) 0.026(3) Uani 1 1 d . . .
O14 O 0.5775(7) -1.1253(6) 1.0021(6) 0.038(2) Uani 1 1 d . . .
N14 N 1.8367(8) -0.5819(6) 0.0375(6) 0.023(2) Uani 1 1 d . . .
C15 C 1.4999(11) -0.6010(10) -0.0265(9) 0.036(3) Uani 1 1 d . . .
H15A H 1.5557 -0.5505 -0.0859 0.043 Uiso 1 1 calc R . .
O15 O 0.9934(10) -1.0809(8) 0.7050(7) 0.063(3) Uani 1 1 d . . .
N15 N 1.7586(8) -0.5672(7) -0.0123(6) 0.024(2) Uani 1 1 d . . .
O16 O 1.0203(7) -0.8114(7) 1.0979(7) 0.059(3) Uani 1 1 d . . .
C16 C 1.3749(12) -0.6228(10) -0.0135(9) 0.038(3) Uani 1 1 d . . .
H16A H 1.3462 -0.5895 -0.0650 0.045 Uiso 1 1 calc R . .
N16 N 1.2295(9) -0.4929(7) 0.4441(7) 0.033(2) Uani 1 1 d . . .
O17 O 1.1700(7) -1.0516(6) 0.7800(7) 0.048(2) Uani 1 1 d . . .
N17 N 1.3759(8) -0.6232(7) 0.4244(6) 0.025(2) Uani 1 1 d . . .
C17 C 1.2961(11) -0.6957(11) 0.0787(10) 0.040(3) Uani 1 1 d . . .
H17A H 1.2110 -0.7075 0.0925 0.048 Uiso 1 1 calc R . .
O18 O 1.2391(7) -0.8677(6) 0.7451(7) 0.048(2) Uani 1 1 d . . .
C18 C 1.3428(11) -0.7499(9) 0.1491(8) 0.031(3) Uani 1 1 d . . .
H18A H 1.2891 -0.8019 0.2082 0.038 Uiso 1 1 calc R . .
N18 N 1.4479(8) -0.6870(7) 0.3990(6) 0.025(2) Uani 1 1 d . . .
N19 N 1.4410(8) -0.6845(7) 0.3155(7) 0.029(2) Uani 1 1 d . . .
O19 O 1.0286(7) -0.9172(6) 0.7351(7) 0.043(2) Uani 1 1 d . . .
C19 C 1.3323(10) -0.5832(8) 0.3519(8) 0.026(2) Uani 1 1 d . . .
O20 O 0.7205(13) -0.9408(7) 0.9373(7) 0.082(4) Uani 1 1 d . . .
C20 C 1.2446(11) -0.5117(9) 0.3625(8) 0.033(3) Uani 1 1 d . . .
N20 N 1.3686(8) -0.6181(7) 0.2824(7) 0.030(2) Uani 1 1 d . . .
O21 O 0.9092(8) -0.7532(9) 0.9607(8) 0.068(4) Uani 1 1 d . . .
C21 C 1.1815(12) -0.4707(10) 0.2984(10) 0.045(3) Uani 1 1 d . . .
H21A H 1.1925 -0.4860 0.2435 0.054 Uiso 1 1 calc R . .
O22 O 0.7201(14) -0.8874(7) 1.0824(7) 0.096(5) Uani 1 1 d . . .
C22 C 1.1015(15) -0.4061(11) 0.3197(11) 0.062(5) Uani 1 1 d . . .
H22A H 1.0557 -0.3783 0.2795 0.074 Uiso 1 1 calc R . .
C23 C 1.0889(14) -0.3828(11) 0.3982(11) 0.060(4) Uani 1 1 d . . .
H23A H 1.0374 -0.3370 0.4103 0.072 Uiso 1 1 calc R . .
O23 O 2.0065(7) -0.5874(5) 0.1314(5) 0.0274(17) Uani 1 1 d . . .
C24 C 1.1529(12) -0.4270(10) 0.4608(10) 0.045(3) Uani 1 1 d . . .
H24A H 1.1432 -0.4111 0.5152 0.055 Uiso 1 1 calc R . .


_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 O2 1.428(12) . ?
P1 O2 1.428(12) 2_737 ?
P1 O1 1.498(13) . ?
P1 O1 1.498(13) 2_737 ?
P1 O3 1.553(12) . ?
P1 O3 1.553(12) 2_737 ?
P1 O4 1.640(13) . ?
P1 O4 1.640(13) 2_737 ?
Cu1 N5 1.938(8) . ?
Cu1 N17 1.963(8) . ?
Cu1 N1 2.033(8) . ?
Cu1 N16 2.037(9) . ?
C1 N2 1.314(13) . ?
C1 N5 1.334(13) . ?
C1 C2 1.489(15) . ?
Mo1 O10 1.664(8) . ?
Mo1 O18 1.812(7) . ?
Mo1 O5 1.826(9) . ?
Mo1 O19 1.966(8) . ?
Mo1 O6 1.974(8) . ?
Mo1 O3 2.396(12) 2_737 ?
N1 C2 1.327(13) . ?
N1 C6 1.355(14) . ?
O1W Cu3 1.994(7) . ?
O1 O2 1.564(18) . ?
O1 O3 1.748(17) 2_737 ?
O1 Mo2 2.404(12) 2_737 ?
O1 Mo5 2.503(13) . ?
Mo2 O15 1.639(8) . ?
Mo2 O13 1.833(8) . ?
Mo2 O19 1.844(8) . ?
Mo2 O17 1.964(8) . ?
Mo2 O16 1.967(8) 2_737 ?
Mo2 O1 2.404(12) 2_737 ?
Mo2 O2 2.464(12) 2_737 ?
Cu2 O23 1.922(7) . ?
Cu2 N10 1.987(9) . ?
Cu2 N13 2.009(8) . ?
Cu2 N6 2.050(8) . ?
Cu2 N3 2.322(10) 2_846 ?
C2 C3 1.402(15) . ?
N2 N3 1.365(13) . ?
O2 O3 1.691(17) . ?
O2 O4 1.777(17) . ?
O2 Mo2 2.464(12) 2_737 ?
Mo3 O11 1.635(8) . ?
Mo3 O17 1.817(9) 2_737 ?
Mo3 O22 1.825(9) . ?
Mo3 O18 1.968(8) 2_737 ?
Mo3 O7 1.985(12) . ?
Mo3 O4 2.346(12) . ?
Cu3 N9 1.970(9) . ?
Cu3 N12 1.998(9) . ?
Cu3 N11 2.029(9) . ?
Cu3 N19 2.214(9) . ?
C3 C4 1.378(17) . ?
N3 N4 1.337(13) . ?
N3 Cu2 2.322(10) 2_846 ?
O3 O1 1.748(17) 2_737 ?
O3 Mo1 2.396(12) 2_737 ?
O3 Mo5 2.434(13) 2_737 ?
Mo4 O8 1.643(7) . ?
Mo4 O20 1.828(10) . ?
Mo4 O6 1.832(9) . ?
Mo4 O22 1.967(10) . ?
Mo4 O21 1.986(9) . ?
Mo4 O4 2.464(13) . ?
N4 N5 1.332(12) . ?
C4 C5 1.380(17) . ?
Cu4 O23 1.965(7) 2_945 ?
Cu4 O23 1.965(7) . ?
Cu4 N14 2.011(9) 2_945 ?
Cu4 N14 2.012(9) . ?
O4 Mo6 2.413(14) . ?
C5 C6 1.380(15) . ?
Mo5 O9 1.658(7) . ?
Mo5 O21 1.809(8) . ?
Mo5 O16 1.840(9) . ?
Mo5 O5 1.968(9) . ?
Mo5 O12 1.987(8) . ?
Mo5 O3 2.434(13) 2_737 ?
N6 C12 1.349(14) . ?
N6 C8 1.362(14) . ?
Mo6 O14 1.651(8) . ?
Mo6 O12 1.821(8) 2_737 ?
Mo6 O7 1.822(11) . ?
Mo6 O13 1.995(9) . ?
Mo6 O20 2.003(9) . ?
C7 N7 1.313(14) . ?
C7 N10 1.335(13) . ?
C7 C8 1.441(15) . ?
N7 N8 1.351(14) . ?
N8 N9 1.290(13) . ?
C8 C9 1.372(15) . ?
C9 C10 1.386(18) . ?
N9 N10 1.339(12) . ?
C10 C11 1.359(18) . ?
N11 C18 1.323(14) . ?
N11 C14 1.348(14) . ?
C11 C12 1.369(17) . ?
N12 N13 1.306(11) . ?
N12 C13 1.350(13) . ?
O12 Mo6 1.821(8) 2_737 ?
N13 N14 1.318(11) . ?
C13 N15 1.329(14) . ?
C13 C14 1.458(15) . ?
C14 C15 1.388(15) . ?
N14 N15 1.346(11) . ?
C15 C16 1.405(16) . ?
O16 Mo2 1.967(8) 2_737 ?
C16 C17 1.383(18) . ?
N16 C20 1.350(14) . ?
N16 C24 1.353(14) . ?
O17 Mo3 1.817(9) 2_737 ?
N17 C19 1.318(13) . ?
N17 N18 1.339(11) . ?
C17 C18 1.359(16) . ?
O18 Mo3 1.968(8) 2_737 ?
N18 N19 1.308(11) . ?
N19 N20 1.352(12) . ?
C19 N20 1.310(13) . ?
C19 C20 1.478(15) . ?
C20 C21 1.384(15) . ?
C21 C22 1.379(18) . ?
C22 C23 1.350(19) . ?
C23 C24 1.383(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
O2 P1 O2 180.0 . 2_737 ?
O2 P1 O1 64.6(7) . . ?
O2 P1 O1 115.4(7) 2_737 . ?
O2 P1 O1 115.4(7) . 2_737 ?
O2 P1 O1 64.6(7) 2_737 2_737 ?
O1 P1 O1 180.0 . 2_737 ?
O2 P1 O3 69.0(7) . . ?
O2 P1 O3 111.0(7) 2_737 . ?
O1 P1 O3 110.1(7) . . ?
O1 P1 O3 69.9(7) 2_737 . ?
O2 P1 O3 111.0(7) . 2_737 ?
O2 P1 O3 69.0(7) 2_737 2_737 ?
O1 P1 O3 69.9(7) . 2_737 ?
O1 P1 O3 110.1(7) 2_737 2_737 ?
O3 P1 O3 180.0 . 2_737 ?
O2 P1 O4 70.4(6) . . ?
O2 P1 O4 109.6(6) 2_737 . ?
O1 P1 O4 106.3(6) . . ?
O1 P1 O4 73.7(6) 2_737 . ?
O3 P1 O4 103.7(7) . . ?
O3 P1 O4 76.3(7) 2_737 . ?
O2 P1 O4 109.6(6) . 2_737 ?
O2 P1 O4 70.4(6) 2_737 2_737 ?
O1 P1 O4 73.7(6) . 2_737 ?
O1 P1 O4 106.3(6) 2_737 2_737 ?
O3 P1 O4 76.3(7) . 2_737 ?
O3 P1 O4 103.7(7) 2_737 2_737 ?
O4 P1 O4 180.0 . 2_737 ?
N5 Cu1 N17 170.9(4) . . ?
N5 Cu1 N1 81.3(4) . . ?
N17 Cu1 N1 99.2(3) . . ?
N5 Cu1 N16 97.5(4) . . ?
N17 Cu1 N16 80.9(3) . . ?
N1 Cu1 N16 172.9(4) . . ?
N2 C1 N5 114.2(9) . . ?
N2 C1 C2 130.0(10) . . ?
N5 C1 C2 115.8(10) . . ?
O10 Mo1 O18 102.2(4) . . ?
O10 Mo1 O5 100.6(5) . . ?
O18 Mo1 O5 96.3(4) . . ?
O10 Mo1 O19 101.1(4) . . ?
O18 Mo1 O19 87.4(4) . . ?
O5 Mo1 O19 156.6(5) . . ?
O10 Mo1 O6 101.7(4) . . ?
O18 Mo1 O6 154.9(5) . . ?
O5 Mo1 O6 86.9(4) . . ?
O19 Mo1 O6 80.5(4) . . ?
O10 Mo1 O3 158.8(4) . 2_737 ?
O18 Mo1 O3 94.6(4) . 2_737 ?
O5 Mo1 O3 64.5(5) . 2_737 ?
O19 Mo1 O3 92.3(4) . 2_737 ?
O6 Mo1 O3 64.2(4) . 2_737 ?
C2 N1 C6 119.0(9) . . ?
C2 N1 Cu1 114.3(7) . . ?
C6 N1 Cu1 126.5(7) . . ?
P1 O1 O2 55.5(6) . . ?
P1 O1 O3 56.5(6) . 2_737 ?
O2 O1 O3 95.6(9) . 2_737 ?
P1 O1 Mo2 128.7(7) . 2_737 ?
O2 O1 Mo2 73.3(6) . 2_737 ?
O3 O1 Mo2 141.7(8) 2_737 2_737 ?
P1 O1 Mo5 123.5(7) . . ?
O2 O1 Mo5 132.4(8) . . ?
O3 O1 Mo5 67.2(6) 2_737 . ?
Mo2 O1 Mo5 93.0(4) 2_737 . ?
O15 Mo2 O13 101.8(5) . . ?
O15 Mo2 O19 101.2(5) . . ?
O13 Mo2 O19 96.0(4) . . ?
O15 Mo2 O17 100.7(5) . . ?
O13 Mo2 O17 156.5(4) . . ?
O19 Mo2 O17 86.3(3) . . ?
O15 Mo2 O16 100.4(5) . 2_737 ?
O13 Mo2 O16 87.6(3) . 2_737 ?
O19 Mo2 O16 156.9(4) . 2_737 ?
O17 Mo2 O16 81.6(3) . 2_737 ?
O15 Mo2 O1 161.1(5) . 2_737 ?
O13 Mo2 O1 67.7(4) . 2_737 ?
O19 Mo2 O1 95.7(4) . 2_737 ?
O17 Mo2 O1 88.8(4) . 2_737 ?
O16 Mo2 O1 64.5(4) 2_737 2_737 ?
O15 Mo2 O2 160.9(5) . 2_737 ?
O13 Mo2 O2 94.2(4) . 2_737 ?
O19 Mo2 O2 66.4(4) . 2_737 ?
O17 Mo2 O2 65.2(4) . 2_737 ?
O16 Mo2 O2 90.6(4) 2_737 2_737 ?
O1 Mo2 O2 37.5(4) 2_737 2_737 ?
O23 Cu2 N10 174.0(3) . . ?
O23 Cu2 N13 88.8(3) . . ?
N10 Cu2 N13 91.3(3) . . ?
O23 Cu2 N6 98.2(3) . . ?
N10 Cu2 N6 80.6(3) . . ?
N13 Cu2 N6 167.0(4) . . ?
O23 Cu2 N3 93.5(3) . 2_846 ?
N10 Cu2 N3 92.5(4) . 2_846 ?
N13 Cu2 N3 90.6(4) . 2_846 ?
N6 Cu2 N3 99.8(4) . 2_846 ?
N1 C2 C3 122.8(10) . . ?
N1 C2 C1 113.0(9) . . ?
C3 C2 C1 124.2(10) . . ?
C1 N2 N3 101.9(8) . . ?
P1 O2 O1 59.9(7) . . ?
P1 O2 O3 59.0(6) . . ?
O1 O2 O3 100.3(9) . . ?
P1 O2 O4 60.4(6) . . ?
O1 O2 O4 97.3(9) . . ?
O3 O2 O4 92.7(8) . . ?
P1 O2 Mo2 128.9(7) . 2_737 ?
O1 O2 Mo2 69.2(6) . 2_737 ?
O3 O2 Mo2 131.4(8) . 2_737 ?
O4 O2 Mo2 134.8(7) . 2_737 ?
O11 Mo3 O17 103.0(4) . 2_737 ?
O11 Mo3 O22 103.4(6) . . ?
O17 Mo3 O22 96.2(4) 2_737 . ?
O11 Mo3 O18 99.1(4) . 2_737 ?
O17 Mo3 O18 87.5(4) 2_737 2_737 ?
O22 Mo3 O18 155.7(5) . 2_737 ?
O11 Mo3 O7 98.7(5) . . ?
O17 Mo3 O7 156.5(4) 2_737 . ?
O22 Mo3 O7 87.3(5) . . ?
O18 Mo3 O7 80.3(4) 2_737 . ?
O11 Mo3 O4 157.5(5) . . ?
O17 Mo3 O4 97.8(4) 2_737 . ?
O22 Mo3 O4 65.5(5) . . ?
O18 Mo3 O4 90.3(4) 2_737 . ?
O7 Mo3 O4 62.6(5) . . ?
N9 Cu3 O1W 92.7(4) . . ?
N9 Cu3 N12 93.6(4) . . ?
O1W Cu3 N12 163.6(4) . . ?
N9 Cu3 N11 173.6(4) . . ?
O1W Cu3 N11 93.3(4) . . ?
N12 Cu3 N11 80.0(4) . . ?
N9 Cu3 N19 90.1(4) . . ?
O1W Cu3 N19 96.9(3) . . ?
N12 Cu3 N19 98.2(3) . . ?
N11 Cu3 N19 91.3(3) . . ?
C4 C3 C2 117.3(11) . . ?
N4 N3 N2 111.4(9) . . ?
N4 N3 Cu2 114.6(7) . 2_846 ?
N2 N3 Cu2 134.0(7) . 2_846 ?
P1 O3 O2 52.0(6) . . ?
P1 O3 O1 53.6(6) . 2_737 ?
O2 O3 O1 92.0(8) . 2_737 ?
P1 O3 Mo1 126.1(7) . 2_737 ?
O2 O3 Mo1 74.2(6) . 2_737 ?
O1 O3 Mo1 135.1(8) 2_737 2_737 ?
P1 O3 Mo5 124.8(7) . 2_737 ?
O2 O3 Mo5 143.4(8) . 2_737 ?
O1 O3 Mo5 71.4(6) 2_737 2_737 ?
Mo1 O3 Mo5 94.5(4) 2_737 2_737 ?
O8 Mo4 O20 103.9(5) . . ?
O8 Mo4 O6 102.0(4) . . ?
O20 Mo4 O6 94.8(5) . . ?
O8 Mo4 O22 101.2(5) . . ?
O20 Mo4 O22 88.7(4) . . ?
O6 Mo4 O22 155.0(5) . . ?
O8 Mo4 O21 99.1(4) . . ?
O20 Mo4 O21 156.0(5) . . ?
O6 Mo4 O21 87.2(4) . . ?
O22 Mo4 O21 80.0(5) . . ?
O8 Mo4 O4 157.7(4) . . ?
O20 Mo4 O4 64.5(5) . . ?
O6 Mo4 O4 98.1(4) . . ?
O22 Mo4 O4 61.3(4) . . ?
O21 Mo4 O4 91.5(5) . . ?
N5 N4 N3 106.9(9) . . ?
C3 C4 C5 120.4(11) . . ?
O23 Cu4 O23 180.0(1) 2_945 . ?
O23 Cu4 N14 89.7(3) 2_945 2_945 ?
O23 Cu4 N14 90.3(3) . 2_945 ?
O23 Cu4 N14 90.3(3) 2_945 . ?
O23 Cu4 N14 89.7(3) . . ?
N14 Cu4 N14 180.0(2) 2_945 . ?
P1 O4 O2 49.2(5) . . ?
P1 O4 Mo3 124.4(6) . . ?
O2 O4 Mo3 75.4(6) . . ?
P1 O4 Mo6 121.5(6) . . ?
O2 O4 Mo6 131.8(8) . . ?
Mo3 O4 Mo6 96.5(5) . . ?
P1 O4 Mo4 118.5(7) . . ?
O2 O4 Mo4 133.4(8) . . ?
Mo3 O4 Mo4 94.8(4) . . ?
Mo6 O4 Mo4 94.1(4) . . ?
C6 C5 C4 118.9(11) . . ?
O9 Mo5 O21 102.8(5) . . ?
O9 Mo5 O16 101.3(4) . . ?
O21 Mo5 O16 96.1(4) . . ?
O9 Mo5 O5 100.8(5) . . ?
O21 Mo5 O5 88.3(4) . . ?
O16 Mo5 O5 155.9(5) . . ?
O9 Mo5 O12 100.3(4) . . ?
O21 Mo5 O12 156.0(5) . . ?
O16 Mo5 O12 85.8(3) . . ?
O5 Mo5 O12 80.8(4) . . ?
O9 Mo5 O3 159.0(4) . 2_737 ?
O21 Mo5 O3 66.8(4) . 2_737 ?
O16 Mo5 O3 98.0(4) . 2_737 ?
O5 Mo5 O3 62.0(5) . 2_737 ?
O12 Mo5 O3 89.2(4) . 2_737 ?
O9 Mo5 O1 158.9(4) . . ?
O21 Mo5 O1 94.0(5) . . ?
O16 Mo5 O1 63.8(4) . . ?
O5 Mo5 O1 92.3(5) . . ?
O12 Mo5 O1 65.4(4) . . ?
O3 Mo5 O1 41.5(4) 2_737 . ?
N4 N5 C1 105.6(9) . . ?
N4 N5 Cu1 138.7(8) . . ?
C1 N5 Cu1 115.6(7) . . ?
Mo1 O5 Mo5 138.4(7) . . ?
N1 C6 C5 121.5(11) . . ?
C12 N6 C8 117.2(9) . . ?
C12 N6 Cu2 128.9(8) . . ?
C8 N6 Cu2 113.9(7) . . ?
O14 Mo6 O12 102.2(4) . 2_737 ?
O14 Mo6 O7 103.0(5) . . ?
O12 Mo6 O7 97.7(5) 2_737 . ?
O14 Mo6 O13 98.7(4) . . ?
O12 Mo6 O13 87.5(4) 2_737 . ?
O7 Mo6 O13 156.0(5) . . ?
O14 Mo6 O20 99.9(5) . . ?
O12 Mo6 O20 155.4(5) 2_737 . ?
O7 Mo6 O20 87.6(5) . . ?
O13 Mo6 O20 78.6(4) . . ?
O14 Mo6 O4 157.5(4) . . ?
O12 Mo6 O4 97.4(4) 2_737 . ?
O7 Mo6 O4 63.0(5) . . ?
O13 Mo6 O4 93.1(4) . . ?
O20 Mo6 O4 63.6(4) . . ?
Mo4 O6 Mo1 140.0(6) . . ?
N7 C7 N10 110.7(10) . . ?
N7 C7 C8 130.4(10) . . ?
N10 C7 C8 119.0(9) . . ?
C7 N7 N8 105.2(10) . . ?
Mo6 O7 Mo3 137.7(7) . . ?
N9 N8 N7 109.7(9) . . ?
N6 C8 C9 123.4(11) . . ?
N6 C8 C7 112.5(9) . . ?
C9 C8 C7 124.0(11) . . ?
C8 C9 C10 117.0(11) . . ?
N8 N9 N10 108.8(9) . . ?
N8 N9 Cu3 124.5(7) . . ?
N10 N9 Cu3 126.4(7) . . ?
C7 N10 N9 105.6(8) . . ?
C7 N10 Cu2 113.2(7) . . ?
N9 N10 Cu2 140.1(7) . . ?
C11 C10 C9 120.9(12) . . ?
C18 N11 C14 117.9(10) . . ?
C18 N11 Cu3 125.2(8) . . ?
C14 N11 Cu3 115.6(7) . . ?
C10 C11 C12 119.0(13) . . ?
N13 N12 C13 106.4(8) . . ?
N13 N12 Cu3 138.1(7) . . ?
C13 N12 Cu3 114.3(7) . . ?
Mo6 O12 Mo5 139.0(5) 2_737 . ?
N6 C12 C11 122.5(12) . . ?
N12 N13 N14 107.9(8) . . ?
N12 N13 Cu2 128.4(6) . . ?
N14 N13 Cu2 122.2(7) . . ?
N15 C13 N12 111.3(9) . . ?
N15 C13 C14 131.4(10) . . ?
N12 C13 C14 116.9(10) . . ?
Mo2 O13 Mo6 137.4(5) . . ?
N11 C14 C15 122.8(10) . . ?
N11 C14 C13 112.7(9) . . ?
C15 C14 C13 124.4(11) . . ?
N13 N14 N15 111.5(8) . . ?
N13 N14 Cu4 118.5(6) . . ?
N15 N14 Cu4 129.8(7) . . ?
C14 C15 C16 118.0(11) . . ?
C13 N15 N14 102.9(8) . . ?
Mo5 O16 Mo2 138.4(6) . 2_737 ?
C17 C16 C15 117.6(11) . . ?
C20 N16 C24 117.9(10) . . ?
C20 N16 Cu1 114.1(7) . . ?
C24 N16 Cu1 127.9(8) . . ?
Mo3 O17 Mo2 139.6(5) 2_737 . ?
C19 N17 N18 105.3(8) . . ?
C19 N17 Cu1 115.2(7) . . ?
N18 N17 Cu1 139.5(7) . . ?
C18 C17 C16 120.1(11) . . ?
Mo1 O18 Mo3 139.3(5) . 2_737 ?
N11 C18 C17 123.3(11) . . ?
N19 N18 N17 107.1(8) . . ?
N18 N19 N20 111.7(8) . . ?
N18 N19 Cu3 121.5(7) . . ?
N20 N19 Cu3 126.7(7) . . ?
Mo2 O19 Mo1 138.4(5) . . ?
N20 C19 N17 113.8(9) . . ?
N20 C19 C20 128.9(10) . . ?
N17 C19 C20 117.2(9) . . ?
Mo4 O20 Mo6 137.4(6) . . ?
N16 C20 C21 123.4(11) . . ?
N16 C20 C19 112.4(9) . . ?
C21 C20 C19 124.2(11) . . ?
C19 N20 N19 102.1(8) . . ?
Mo5 O21 Mo4 139.1(5) . . ?
C22 C21 C20 117.0(13) . . ?
Mo3 O22 Mo4 138.2(7) . . ?
C23 C22 C21 120.8(12) . . ?
C22 C23 C24 119.9(12) . . ?
Cu2 O23 Cu4 119.4(4) . . ?
N16 C24 C23 121.1(12) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.546
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.280
####################################################################### 
# 
# 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 1024731'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H41 Cu5 Mo12 N30 O48 P'
_chemical_formula_weight         3161.94

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1224(15)
_cell_length_b                   13.4764(15)
_cell_length_c                   14.2227(17)
_cell_angle_alpha                105.086(2)
_cell_angle_beta                 111.688(2)
_cell_angle_gamma                105.602(2)
_cell_volume                     1904.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'block '
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1515
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_T_max  0.6116
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10382
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6678
_reflns_number_gt                4537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 The soft restraints of ISOR were applied on the disordered atoms to keep their geometries and atomic displacement parameters reasonable. 
During the refinement compound 1, the restraint command 'ISOR' was used to refine the non-H atoms with ADP problems.
These atoms are as follows: O2 O15 O17 O18 N9. 
;



_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)+(0.0675P)²+0.3558P] 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         6678
_refine_ls_number_parameters     616
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.079
_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
Cu1 Cu -0.46761(10) 0.44966(8) 0.12578(8) 0.0241(3) Uani 1 1 d . . .
P1 P -1.0000 0.0000 -0.5000 0.0170(6) Uani 1 2 d S . .
O1 O -0.8787(9) 0.0893(8) -0.4664(8) 0.016(2) Uani 0.50 1 d P . .
O1W O -0.5069(7) 0.4933(6) 0.2523(5) 0.0512(19) Uani 1 1 d . . .
O1' O -1.0796(10) 0.0526(8) -0.4463(8) 0.018(2) Uani 0.50 1 d P . .
O3W O -0.4694(13) 0.2206(9) 0.3536(9) 0.132(5) Uani 1 1 d . . .
O2 O -1.0936(10) -0.0504(8) -0.6253(8) 0.015(2) Uani 0.50 1 d PU . .
O2' O -1.0088(10) 0.0954(8) -0.5352(8) 0.018(2) Uani 0.50 1 d P . .
O2W O -0.4924(7) 0.0127(6) 0.2331(6) 0.055(2) Uani 1 1 d . . .
O3 O -0.9727(6) 0.2080(5) -0.1252(5) 0.0356(16) Uani 1 1 d . . .
O4W O -0.5430(14) 0.3908(13) 0.3848(10) 0.149(6) Uani 1 1 d . . .
O4 O -0.8150(7) -0.3038(6) -0.5362(6) 0.0464(18) Uani 1 1 d . . .
O5 O -1.0359(7) -0.2882(7) -0.5343(6) 0.065(3) Uani 1 1 d . . .
O6 O -1.2323(10) -0.3798(6) -0.4897(7) 0.081(3) Uani 1 1 d . . .
O7 O -1.3543(7) -0.1289(6) -0.6205(5) 0.0450(18) Uani 1 1 d . . .
O8 O -1.2897(9) -0.0704(6) -0.7632(8) 0.076(3) Uani 1 1 d . . .
O9 O -1.4169(8) -0.0752(8) -0.4540(7) 0.072(3) Uani 1 1 d . . .
O10 O -1.0204(7) -0.1797(7) -0.3465(6) 0.067(3) Uani 1 1 d . . .
O11 O -1.1945(10) -0.2260(6) -0.7812(9) 0.087(3) Uani 1 1 d . . .
O12 O -0.8092(7) -0.1401(7) -0.3713(6) 0.064(2) Uani 1 1 d . . .
O13 O -1.2463(7) -0.1737(6) -0.4485(5) 0.0486(19) Uani 1 1 d . . .
O14 O -1.2611(10) 0.0851(7) -0.4905(7) 0.108(4) Uani 1 1 d . . .
O15 O -0.9217(9) 0.0337(6) -0.2169(9) 0.081(3) Uani 1 1 d U . .
O16 O -1.2647(7) -0.2841(6) -0.6400(5) 0.0479(19) Uani 1 1 d . . .
O17 O -1.0321(9) 0.2316(6) -0.3245(7) 0.087(3) Uani 1 1 d U . .
O18 O -1.1516(9) 0.0378(6) -0.3212(7) 0.090(3) Uani 1 1 d U . .
O19 O -0.7872(6) -0.0963(6) -0.1633(6) 0.050(2) Uani 1 1 d . . .
O20 O -1.4488(7) -0.2924(5) -0.8285(5) 0.056(2) Uani 1 1 d . . .
N1 N -0.2974(7) 0.4540(5) 0.2232(6) 0.0242(16) Uani 1 1 d . . .
N2 N -0.3624(6) 0.5138(5) 0.0590(5) 0.0203(15) Uani 1 1 d . . .
N3 N -0.3734(6) 0.5430(5) -0.0259(5) 0.0223(16) Uani 1 1 d . . .
N4 N -0.2651(7) 0.5636(6) -0.0327(6) 0.0259(16) Uani 1 1 d . . .
N5 N -0.1798(7) 0.5482(6) 0.0491(6) 0.0244(16) Uani 1 1 d . . .
N6 N -0.7384(7) 0.0390(5) 0.0808(6) 0.0266(17) Uani 1 1 d . . .
N7 N -0.5224(6) 0.2631(5) 0.0527(6) 0.0193(15) Uani 1 1 d . . .
N8 N -0.4342(6) 0.2393(5) 0.0266(5) 0.0196(15) Uani 1 1 d . . .
N9 N -0.4503(6) 0.1350(5) 0.0129(5) 0.0167(14) Uani 1 1 d U . .
N10 N -0.5510(6) 0.0878(5) 0.0294(5) 0.0166(14) Uani 1 1 d . . .
N11 N -0.8600(6) -0.4613(5) 0.1519(6) 0.0232(16) Uani 1 1 d . . .
N12 N -0.8822(7) -0.3442(5) 0.0273(6) 0.0237(16) Uani 1 1 d . . .
N13 N -0.8645(7) -0.2743(6) -0.0229(6) 0.0299(18) Uani 1 1 d . . .
N14 N -0.7546(7) -0.1896(5) 0.0470(6) 0.0260(17) Uani 1 1 d . . .
N15 N -0.6979(7) -0.1987(6) 0.1439(6) 0.0316(18) Uani 1 1 d . . .
Mo1 Mo -0.87640(11) -0.20788(8) -0.52807(8) 0.0522(3) Uani 1 1 d . . .
Mo2 Mo -1.28653(9) -0.05243(8) -0.47021(8) 0.0467(3) Uani 1 1 d . . .
Mo3 Mo -0.98066(11) 0.14459(7) -0.24420(7) 0.0465(3) Uani 1 1 d . . .
Mo4 Mo -1.16052(8) -0.26106(7) -0.49566(7) 0.0381(2) Uani 1 1 d . . .
Mo5 Mo -0.85529(9) -0.06645(7) -0.27075(7) 0.0374(2) Uani 1 1 d . . .
Mo6 Mo -1.30509(8) -0.19698(6) -0.72745(7) 0.0322(2) Uani 1 1 d . . .
C1 C -0.2421(8) 0.5199(6) 0.1046(7) 0.0234(19) Uani 1 1 d . . .
C2 C -0.2014(8) 0.4902(6) 0.1990(7) 0.0212(18) Uani 1 1 d . . .
C3 C -0.0790(9) 0.4937(8) 0.2563(8) 0.035(2) Uani 1 1 d . . .
H3A H -0.0123 0.5244 0.2412 0.042 Uiso 1 1 calc R . .
C4 C -0.0581(10) 0.4511(8) 0.3357(8) 0.045(3) Uani 1 1 d . . .
H4A H 0.0219 0.4487 0.3726 0.054 Uiso 1 1 calc R . .
C5 C -0.1559(10) 0.4119(8) 0.3601(8) 0.044(3) Uani 1 1 d . . .
H5A H -0.1427 0.3823 0.4135 0.052 Uiso 1 1 calc R . .
C6 C -0.2736(10) 0.4161(8) 0.3061(8) 0.040(2) Uani 1 1 d . . .
H6A H -0.3380 0.3930 0.3260 0.048 Uiso 1 1 calc R . .
C7 C -0.5944(7) 0.1674(6) 0.0531(6) 0.0170(17) Uani 1 1 d . . .
C8 C -0.6999(8) 0.1430(6) 0.0792(7) 0.0199(18) Uani 1 1 d . . .
C9 C -0.7589(9) 0.2136(7) 0.1004(8) 0.036(2) Uani 1 1 d . . .
H9A H -0.7358 0.2817 0.0931 0.044 Uiso 1 1 calc R . .
C10 C -0.8523(12) 0.1832(9) 0.1327(11) 0.060(4) Uani 1 1 d . . .
H10A H -0.8929 0.2301 0.1479 0.072 Uiso 1 1 calc R . .
C11 C -0.8838(13) 0.0819(9) 0.1418(13) 0.073(4) Uani 1 1 d . . .
H11A H -0.9425 0.0613 0.1680 0.087 Uiso 1 1 calc R . .
C12 C -0.8278(11) 0.0097(8) 0.1120(11) 0.054(3) Uani 1 1 d . . .
H12A H -0.8541 -0.0609 0.1140 0.064 Uiso 1 1 calc R . .
C13 C -0.7800(8) -0.2961(6) 0.1281(7) 0.027(2) Uani 1 1 d . . .
C14 C -0.7644(8) -0.3555(7) 0.2001(7) 0.029(2) Uani 1 1 d . . .
C15 C -0.6617(10) -0.3154(8) 0.3034(8) 0.044(3) Uani 1 1 d . . .
H15A H -0.5988 -0.2423 0.3354 0.052 Uiso 1 1 calc R . .
C16 C -0.6531(10) -0.3837(9) 0.3585(9) 0.047(3) Uani 1 1 d . . .
H16A H -0.5831 -0.3584 0.4282 0.056 Uiso 1 1 calc R . .
C17 C -0.7495(10) -0.4917(9) 0.3101(9) 0.042(3) Uani 1 1 d . . .
H17A H -0.7451 -0.5388 0.3477 0.050 Uiso 1 1 calc R . .
C18 C -0.8517(9) -0.5288(7) 0.2063(8) 0.030(2) Uani 1 1 d . . .
H18A H -0.9155 -0.6016 0.1735 0.037 Uiso 1 1 calc R . .
Cu2 Cu -0.64921(10) -0.05573(7) 0.03305(9) 0.0223(3) Uani 1 1 d . . .
Cu3 Cu -1.0000 -0.5000 0.0000 0.0310(4) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.974(7) 2_465 ?
Cu1 N1 1.990(7) . ?
Cu1 N2 2.001(7) . ?
Cu1 O1W 2.012(7) . ?
Cu1 N7 2.253(6) . ?
P1 O1 1.438(9) 2_354 ?
P1 O1 1.438(9) . ?
P1 O2' 1.512(10) 2_354 ?
P1 O2' 1.512(10) . ?
P1 O2 1.545(10) 2_354 ?
P1 O2 1.545(10) . ?
P1 O1' 1.627(11) 2_354 ?
P1 O1' 1.627(11) . ?
O1 O2' 1.556(14) . ?
O1 O2 1.637(14) 2_354 ?
O1 O1' 1.798(14) 2_354 ?
O1 Mo4 2.474(9) 2_354 ?
O1 Mo6 2.512(9) 2_354 ?
O1' O1 1.798(14) 2_354 ?
O1' Mo2 2.370(10) . ?
O1' Mo1 2.377(10) 2_354 ?
O1' Mo3 2.457(10) . ?
O2 O1 1.637(14) 2_354 ?
O2 O2' 1.786(13) . ?
O2 Mo6 2.370(10) . ?
O2 Mo5 2.471(10) 2_354 ?
O2' Mo4 2.398(10) 2_354 ?
O2' Mo5 2.493(10) 2_354 ?
O3 Mo3 1.639(6) . ?
O4 Mo1 1.655(6) . ?
O5 Mo4 1.878(7) . ?
O5 Mo1 1.901(8) . ?
O6 Mo4 1.643(7) . ?
O7 Mo2 1.846(6) . ?
O7 Mo6 1.936(7) . ?
O8 Mo6 1.886(7) . ?
O8 Mo5 1.971(8) 2_354 ?
O9 Mo2 1.639(7) . ?
O10 Mo5 1.845(7) . ?
O10 Mo4 1.927(7) . ?
O11 Mo6 1.850(7) . ?
O11 Mo3 1.953(9) 2_354 ?
O12 Mo5 1.869(7) . ?
O12 Mo1 1.915(7) . ?
O13 Mo2 1.893(7) . ?
O13 Mo4 1.918(7) . ?
O14 Mo1 1.884(9) 2_354 ?
O14 Mo2 1.910(8) . ?
O15 Mo5 1.886(7) . ?
O15 Mo3 1.888(7) . ?
O16 Mo4 1.857(6) . ?
O16 Mo6 1.945(6) . ?
O17 Mo1 1.863(7) 2_354 ?
O17 Mo3 1.906(7) . ?
O18 Mo3 1.860(8) . ?
O18 Mo2 1.917(8) . ?
O19 Mo5 1.657(6) . ?
O20 Mo6 1.654(6) . ?
N1 C2 1.338(10) . ?
N1 C6 1.369(11) . ?
N2 C1 1.328(10) . ?
N2 N3 1.336(9) . ?
N3 N4 1.312(9) . ?
N3 Cu1 1.974(7) 2_465 ?
N4 N5 1.348(9) . ?
N5 C1 1.334(11) . ?
N6 C12 1.321(12) . ?
N6 C8 1.362(9) . ?
N6 Cu2 2.023(7) . ?
N7 N8 1.342(9) . ?
N7 C7 1.351(9) . ?
N8 N9 1.316(8) . ?
N9 N10 1.350(8) . ?
N9 Cu2 1.984(6) 2_455 ?
N10 C7 1.337(10) . ?
N10 Cu2 2.005(6) . ?
N11 C18 1.340(10) . ?
N11 C14 1.364(10) . ?
N11 Cu3 2.012(7) . ?
N12 C13 1.335(11) . ?
N12 N13 1.342(9) . ?
N12 Cu3 2.037(6) . ?
N13 N14 1.296(9) . ?
N14 N15 1.350(10) . ?
N14 Cu2 2.014(7) . ?
N15 C13 1.320(10) . ?
Mo1 O17 1.862(7) 2_354 ?
Mo1 O14 1.884(9) 2_354 ?
Mo1 O1' 2.377(10) 2_354 ?
Mo3 O11 1.953(9) 2_354 ?
Mo4 O2' 2.398(10) 2_354 ?
Mo4 O1 2.474(9) 2_354 ?
Mo5 O8 1.971(8) 2_354 ?
Mo5 O2 2.471(10) 2_354 ?
Mo5 O2' 2.493(10) 2_354 ?
Mo6 O1 2.512(10) 2_354 ?
C1 C2 1.449(11) . ?
C2 C3 1.385(12) . ?
C3 C4 1.369(13) . ?
C4 C5 1.368(14) . ?
C5 C6 1.373(13) . ?
C7 C8 1.438(11) . ?
C8 C9 1.373(12) . ?
C9 C10 1.376(13) . ?
C10 C11 1.369(13) . ?
C11 C12 1.393(14) . ?
C13 C14 1.445(12) . ?
C14 C15 1.369(13) . ?
C15 C16 1.356(14) . ?
C16 C17 1.388(14) . ?
C17 C18 1.376(13) . ?
Cu2 N9 1.984(6) 2_455 ?
Cu3 N11 2.012(7) 2_345 ?
Cu3 N12 2.037(6) 2_345 ?

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
N3 Cu1 N1 174.3(3) 2_465 . ?
N3 Cu1 N2 93.9(3) 2_465 . ?
N1 Cu1 N2 80.8(3) . . ?
N3 Cu1 O1W 90.9(3) 2_465 . ?
N1 Cu1 O1W 92.0(3) . . ?
N2 Cu1 O1W 142.1(3) . . ?
N3 Cu1 N7 100.0(2) 2_465 . ?
N1 Cu1 N7 83.5(2) . . ?
N2 Cu1 N7 104.7(2) . . ?
O1W Cu1 N7 111.4(3) . . ?
O1 P1 O1 180.0 2_354 . ?
O1 P1 O2' 63.6(5) 2_354 2_354 ?
O1 P1 O2' 116.4(5) . 2_354 ?
O1 P1 O2' 116.4(5) 2_354 . ?
O1 P1 O2' 63.6(5) . . ?
O2' P1 O2' 180.0 2_354 . ?
O1 P1 O2 113.6(5) 2_354 2_354 ?
O1 P1 O2 66.4(5) . 2_354 ?
O2' P1 O2 71.5(5) 2_354 2_354 ?
O2' P1 O2 108.5(5) . 2_354 ?
O1 P1 O2 66.4(5) 2_354 . ?
O1 P1 O2 113.6(5) . . ?
O2' P1 O2 108.5(5) 2_354 . ?
O2' P1 O2 71.5(5) . . ?
O2 P1 O2 180.0 2_354 . ?
O1 P1 O1' 108.5(5) 2_354 2_354 ?
O1 P1 O1' 71.5(5) . 2_354 ?
O2' P1 O1' 74.1(5) 2_354 2_354 ?
O2' P1 O1' 105.9(5) . 2_354 ?
O2 P1 O1' 102.8(5) 2_354 2_354 ?
O2 P1 O1' 77.2(5) . 2_354 ?
O1 P1 O1' 71.5(5) 2_354 . ?
O1 P1 O1' 108.5(5) . . ?
O2' P1 O1' 105.9(5) 2_354 . ?
O2' P1 O1' 74.1(5) . . ?
O2 P1 O1' 77.2(5) 2_354 . ?
O2 P1 O1' 102.9(5) . . ?
O1' P1 O1' 180.0 2_354 . ?
P1 O1 O2' 60.5(5) . . ?
P1 O1 O2 59.9(5) . 2_354 ?
O2' O1 O2 102.0(8) . 2_354 ?
P1 O1 O1' 59.1(5) . 2_354 ?
O2' O1 O1' 96.4(7) . 2_354 ?
O2 O1 O1' 92.3(7) 2_354 2_354 ?
P1 O1 Mo4 129.2(5) . 2_354 ?
O2' O1 Mo4 68.7(5) . 2_354 ?
O2 O1 Mo4 137.0(6) 2_354 2_354 ?
O1' O1 Mo4 129.7(6) 2_354 2_354 ?
P1 O1 Mo6 125.7(6) . 2_354 ?
O2' O1 Mo6 135.8(7) . 2_354 ?
O2 O1 Mo6 65.8(5) 2_354 2_354 ?
O1' O1 Mo6 125.1(6) 2_354 2_354 ?
Mo4 O1 Mo6 91.3(3) 2_354 2_354 ?
P1 O1' O1 49.3(4) . 2_354 ?
P1 O1' Mo2 124.8(5) . . ?
O1 O1' Mo2 75.4(5) 2_354 . ?
P1 O1' Mo1 121.8(5) . 2_354 ?
O1 O1' Mo1 136.3(6) 2_354 2_354 ?
Mo2 O1' Mo1 96.6(4) . 2_354 ?
P1 O1' Mo3 118.7(5) . . ?
O1 O1' Mo3 130.0(6) 2_354 . ?
Mo2 O1' Mo3 94.6(4) . . ?
Mo1 O1' Mo3 93.0(3) 2_354 . ?
P1 O2 O1 53.7(5) . 2_354 ?
P1 O2 O2' 53.4(4) . . ?
O1 O2 O2' 94.1(7) 2_354 . ?
P1 O2 Mo6 128.8(5) . . ?
O1 O2 Mo6 75.2(5) 2_354 . ?
O2' O2 Mo6 141.4(6) . . ?
P1 O2 Mo5 123.0(5) . 2_354 ?
O1 O2 Mo5 140.4(6) 2_354 2_354 ?
O2' O2 Mo5 69.6(4) . 2_354 ?
Mo6 O2 Mo5 95.1(4) . 2_354 ?
P1 O2' O1 55.9(5) . . ?
P1 O2' O2 55.1(4) . . ?
O1 O2' O2 96.4(7) . . ?
P1 O2' Mo4 129.9(6) . 2_354 ?
O1 O2' Mo4 74.0(5) . 2_354 ?
O2 O2' Mo4 139.3(6) . 2_354 ?
P1 O2' Mo5 123.4(5) . 2_354 ?
O1 O2' Mo5 138.2(7) . 2_354 ?
O2 O2' Mo5 68.3(4) . 2_354 ?
Mo4 O2' Mo5 92.4(4) 2_354 2_354 ?
Mo4 O5 Mo1 140.0(5) . . ?
Mo2 O7 Mo6 140.6(4) . . ?
Mo6 O8 Mo5 135.6(6) . 2_354 ?
Mo5 O10 Mo4 138.8(5) . . ?
Mo6 O11 Mo3 137.1(5) . 2_354 ?
Mo5 O12 Mo1 138.3(4) . . ?
Mo2 O13 Mo4 136.8(4) . . ?
Mo1 O14 Mo2 138.1(7) 2_354 . ?
Mo5 O15 Mo3 141.9(5) . . ?
Mo4 O16 Mo6 139.3(4) . . ?
Mo1 O17 Mo3 137.1(5) 2_354 . ?
Mo3 O18 Mo2 139.8(6) . . ?
C2 N1 C6 118.1(8) . . ?
C2 N1 Cu1 115.8(5) . . ?
C6 N1 Cu1 125.9(6) . . ?
C1 N2 N3 104.8(7) . . ?
C1 N2 Cu1 112.7(5) . . ?
N3 N2 Cu1 141.9(5) . . ?
N4 N3 N2 110.1(6) . . ?
N4 N3 Cu1 126.2(5) . 2_465 ?
N2 N3 Cu1 123.7(5) . 2_465 ?
N3 N4 N5 108.6(7) . . ?
C1 N5 N4 104.9(7) . . ?
C12 N6 C8 118.6(7) . . ?
C12 N6 Cu2 126.7(6) . . ?
C8 N6 Cu2 114.7(5) . . ?
N8 N7 C7 105.2(6) . . ?
N8 N7 Cu1 112.1(4) . . ?
C7 N7 Cu1 139.5(5) . . ?
N9 N8 N7 109.8(6) . . ?
N8 N9 N10 108.9(6) . . ?
N8 N9 Cu2 126.1(5) . 2_455 ?
N10 N9 Cu2 124.9(4) . 2_455 ?
C7 N10 N9 105.7(6) . . ?
C7 N10 Cu2 113.0(5) . . ?
N9 N10 Cu2 141.2(5) . . ?
C18 N11 C14 119.0(8) . . ?
C18 N11 Cu3 126.7(6) . . ?
C14 N11 Cu3 114.3(6) . . ?
C13 N12 N13 106.8(6) . . ?
C13 N12 Cu3 110.6(5) . . ?
N13 N12 Cu3 142.4(6) . . ?
N14 N13 N12 106.3(7) . . ?
N13 N14 N15 112.5(6) . . ?
N13 N14 Cu2 132.0(6) . . ?
N15 N14 Cu2 115.3(5) . . ?
C13 N15 N14 103.2(7) . . ?
O4 Mo1 O17 102.7(4) . 2_354 ?
O4 Mo1 O14 100.0(5) . 2_354 ?
O17 Mo1 O14 89.5(3) 2_354 2_354 ?
O4 Mo1 O5 101.1(4) . . ?
O17 Mo1 O5 89.1(4) 2_354 . ?
O14 Mo1 O5 158.6(4) 2_354 . ?
O4 Mo1 O12 99.7(3) . . ?
O17 Mo1 O12 157.6(4) 2_354 . ?
O14 Mo1 O12 86.7(4) 2_354 . ?
O5 Mo1 O12 86.5(3) . . ?
O4 Mo1 O1' 157.9(4) . 2_354 ?
O17 Mo1 O1' 65.8(4) 2_354 2_354 ?
O14 Mo1 O1' 62.5(4) 2_354 2_354 ?
O5 Mo1 O1' 97.7(4) . 2_354 ?
O12 Mo1 O1' 93.0(4) . 2_354 ?
O9 Mo2 O7 102.8(4) . . ?
O9 Mo2 O13 101.0(4) . . ?
O7 Mo2 O13 89.2(3) . . ?
O9 Mo2 O14 101.8(5) . . ?
O7 Mo2 O14 89.0(3) . . ?
O13 Mo2 O14 157.0(4) . . ?
O9 Mo2 O18 101.4(5) . . ?
O7 Mo2 O18 155.7(4) . . ?
O13 Mo2 O18 85.9(3) . . ?
O14 Mo2 O18 86.4(3) . . ?
O9 Mo2 O1' 157.2(4) . . ?
O7 Mo2 O1' 93.6(3) . . ?
O13 Mo2 O1' 94.9(3) . . ?
O14 Mo2 O1' 62.4(4) . . ?
O18 Mo2 O1' 63.3(4) . . ?
O3 Mo3 O18 100.5(4) . . ?
O3 Mo3 O15 100.6(4) . . ?
O18 Mo3 O15 90.1(4) . . ?
O3 Mo3 O17 103.1(4) . . ?
O18 Mo3 O17 89.3(3) . . ?
O15 Mo3 O17 156.0(4) . . ?
O3 Mo3 O11 102.0(4) . 2_354 ?
O18 Mo3 O11 157.5(4) . 2_354 ?
O15 Mo3 O11 85.5(3) . 2_354 ?
O17 Mo3 O11 86.0(4) . 2_354 ?
O3 Mo3 O1' 156.6(3) . . ?
O18 Mo3 O1' 62.0(4) . . ?
O15 Mo3 O1' 95.3(4) . . ?
O17 Mo3 O1' 63.5(4) . . ?
O11 Mo3 O1' 96.4(4) 2_354 . ?
O6 Mo4 O16 102.6(4) . . ?
O6 Mo4 O5 102.3(5) . . ?
O16 Mo4 O5 90.2(3) . . ?
O6 Mo4 O13 100.8(4) . . ?
O16 Mo4 O13 88.5(3) . . ?
O5 Mo4 O13 156.6(4) . . ?
O6 Mo4 O10 100.5(4) . . ?
O16 Mo4 O10 156.9(4) . . ?
O5 Mo4 O10 86.2(3) . . ?
O13 Mo4 O10 85.9(3) . . ?
O6 Mo4 O2' 160.1(4) . 2_354 ?
O16 Mo4 O2' 93.4(3) . 2_354 ?
O5 Mo4 O2' 65.4(4) . 2_354 ?
O13 Mo4 O2' 91.3(3) . 2_354 ?
O10 Mo4 O2' 64.4(4) . 2_354 ?
O6 Mo4 O1 162.6(4) . 2_354 ?
O16 Mo4 O1 65.4(3) . 2_354 ?
O5 Mo4 O1 90.6(4) . 2_354 ?
O13 Mo4 O1 67.7(3) . 2_354 ?
O10 Mo4 O1 91.9(4) . 2_354 ?
O2' Mo4 O1 37.2(3) 2_354 2_354 ?
O19 Mo5 O10 101.5(4) . . ?
O19 Mo5 O12 102.7(4) . . ?
O10 Mo5 O12 90.8(3) . . ?
O19 Mo5 O15 102.2(4) . . ?
O10 Mo5 O15 89.2(4) . . ?
O12 Mo5 O15 154.6(4) . . ?
O19 Mo5 O8 100.5(4) . 2_354 ?
O10 Mo5 O8 158.0(4) . 2_354 ?
O12 Mo5 O8 85.5(3) . 2_354 ?
O15 Mo5 O8 85.1(3) . 2_354 ?
O19 Mo5 O2 158.1(3) . 2_354 ?
O10 Mo5 O2 95.8(4) . 2_354 ?
O12 Mo5 O2 90.2(3) . 2_354 ?
O15 Mo5 O2 64.6(4) . 2_354 ?
O8 Mo5 O2 62.6(4) 2_354 2_354 ?
O19 Mo5 O2' 159.7(3) . 2_354 ?
O10 Mo5 O2' 63.1(4) . 2_354 ?
O12 Mo5 O2' 66.3(3) . 2_354 ?
O15 Mo5 O2' 91.3(4) . 2_354 ?
O8 Mo5 O2' 95.7(4) 2_354 2_354 ?
O2 Mo5 O2' 42.2(3) 2_354 2_354 ?
O20 Mo6 O11 102.0(4) . . ?
O20 Mo6 O8 102.7(4) . . ?
O11 Mo6 O8 90.5(3) . . ?
O20 Mo6 O7 100.6(4) . . ?
O11 Mo6 O7 157.2(4) . . ?
O8 Mo6 O7 87.8(3) . . ?
O20 Mo6 O16 98.5(3) . . ?
O11 Mo6 O16 89.1(3) . . ?
O8 Mo6 O16 158.5(4) . . ?
O7 Mo6 O16 84.2(3) . . ?
O20 Mo6 O2 163.6(4) . . ?
O11 Mo6 O2 67.8(4) . . ?
O8 Mo6 O2 65.8(4) . . ?
O7 Mo6 O2 90.9(3) . . ?
O16 Mo6 O2 94.3(3) . . ?
O20 Mo6 O1 157.4(4) . 2_354 ?
O11 Mo6 O1 91.8(4) . 2_354 ?
O8 Mo6 O1 95.0(4) . 2_354 ?
O7 Mo6 O1 65.7(3) . 2_354 ?
O16 Mo6 O1 63.5(3) . 2_354 ?
O2 Mo6 O1 39.0(3) . 2_354 ?
N2 C1 N5 111.5(7) . . ?
N2 C1 C2 117.9(8) . . ?
N5 C1 C2 130.5(8) . . ?
N1 C2 C3 122.6(8) . . ?
N1 C2 C1 112.6(7) . . ?
C3 C2 C1 124.8(8) . . ?
C4 C3 C2 118.6(9) . . ?
C5 C4 C3 119.3(9) . . ?
C4 C5 C6 120.3(9) . . ?
N1 C6 C5 120.8(10) . . ?
N10 C7 N7 110.4(7) . . ?
N10 C7 C8 118.7(6) . . ?
N7 C7 C8 130.8(7) . . ?
N6 C8 C9 121.6(8) . . ?
N6 C8 C7 112.7(7) . . ?
C9 C8 C7 125.7(7) . . ?
C8 C9 C10 119.7(8) . . ?
C11 C10 C9 118.2(9) . . ?
C10 C11 C12 120.0(10) . . ?
N6 C12 C11 121.6(8) . . ?
N15 C13 N12 111.2(8) . . ?
N15 C13 C14 128.2(8) . . ?
N12 C13 C14 120.3(7) . . ?
N11 C14 C15 121.9(9) . . ?
N11 C14 C13 112.9(7) . . ?
C15 C14 C13 125.1(8) . . ?
C16 C15 C14 119.1(9) . . ?
C15 C16 C17 119.5(9) . . ?
C18 C17 C16 119.8(9) . . ?
N11 C18 C17 120.7(8) . . ?
N9 Cu2 N10 93.7(2) 2_455 . ?
N9 Cu2 N14 92.5(2) 2_455 . ?
N10 Cu2 N14 173.5(3) . . ?
N9 Cu2 N6 174.3(2) 2_455 . ?
N10 Cu2 N6 80.7(3) . . ?
N14 Cu2 N6 93.1(3) . . ?
N11 Cu3 N11 180.0(1) 2_345 . ?
N11 Cu3 N12 81.8(3) 2_345 2_345 ?
N11 Cu3 N12 98.2(3) . 2_345 ?
N11 Cu3 N12 98.2(3) 2_345 . ?
N11 Cu3 N12 81.8(3) . . ?
N12 Cu3 N12 180.0 2_345 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.177
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1024733'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Ag6 Mo12 N20 O40 Si'
_chemical_formula_weight         3053.17

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'
Si Si 0.0817 0.0704 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   10.5428(6)
_cell_length_b                   23.1328(13)
_cell_length_c                   12.2375(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3330(10)
_cell_angle_gamma                90.00
_cell_volume                     2926.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2844
_exptl_absorpt_coefficient_mu    4.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4935
_exptl_absorpt_correction_T_max  0.5473
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16248
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5155
_reflns_number_gt                4946
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
The soft restraints of ISOR were applied on the disordered atoms to keep their geometries and atomic displacement parameters reasonable. 
During the refinement compound 1, the restraint command 'ISOR' was used to refine the non-H atoms with ADP problems.
These atoms are as follows: N1 O7 O10 O11 O12 O13 O16 O22. 
;



_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)+(0.0100P)²+98.6707P] 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         5155
_refine_ls_number_parameters     484
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.050
_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
Ag1 Ag -0.12116(6) -0.25212(3) -0.29552(6) 0.02498(17) Uani 1 1 d . . .
Mo1 Mo 0.08068(9) -0.55080(5) -0.72242(7) 0.0345(3) Uani 1 1 d . . .
Si1 Si 0.0000 -0.5000 -1.0000 0.0143(7) Uani 1 2 d S . .
N1 N 0.2527(12) -0.0093(5) 0.1329(12) 0.058(3) Uani 1 1 d U . .
C1 C 0.4961(9) -0.1195(4) -0.0018(8) 0.023(2) Uani 1 1 d . . .
O1 O 0.0612(11) -0.4779(5) -0.8719(10) 0.015(2) Uani 0.50 1 d P . .
C2 C 0.4106(10) -0.0803(5) 0.0423(9) 0.030(2) Uani 1 1 d . . .
Mo2 Mo -0.07581(9) -0.35337(4) -1.05252(7) 0.0269(2) Uani 1 1 d . . .
N2 N 0.4610(7) -0.1677(4) -0.0612(6) 0.0221(17) Uani 1 1 d . . .
O2 O -0.0141(10) -0.5581(5) -0.9176(9) 0.012(2) Uani 0.50 1 d P . .
Ag2 Ag -0.12858(7) -0.32157(3) -0.51601(6) 0.02616(18) Uani 1 1 d . . .
C3 C 0.4594(13) -0.0427(6) 0.1285(12) 0.055(4) Uani 1 1 d . . .
H3A H 0.5477 -0.0418 0.1579 0.067 Uiso 1 1 calc R . .
Mo3 Mo -0.21571(8) -0.58987(4) -0.89419(7) 0.0275(2) Uani 1 1 d . . .
N3 N 0.5701(8) -0.1907(4) -0.0811(7) 0.0297(19) Uani 1 1 d . . .
O3 O -0.1471(10) -0.5134(5) -1.0110(9) 0.011(2) Uani 0.50 1 d P . .
Ag3 Ag 0.26508(8) -0.21180(4) -0.11867(7) 0.0361(2) Uani 1 1 d . . .
C4 C 0.3775(17) -0.0071(6) 0.1702(14) 0.066(5) Uani 1 1 d . . .
H4A H 0.4110 0.0191 0.2261 0.080 Uiso 1 1 calc R . .
Mo4 Mo -0.03864(9) -0.40787(3) -0.77837(7) 0.02267(19) Uani 1 1 d . . .
O4 O -0.0832(11) -0.4497(5) -0.9655(9) 0.013(2) Uani 0.50 1 d P . .
N4 N 0.6244(8) -0.1117(4) 0.0170(7) 0.0282(19) Uani 1 1 d . . .
C5 C 0.2019(12) -0.0433(6) 0.0476(13) 0.052(4) Uani 1 1 d . . .
H5A H 0.1132 -0.0425 0.0199 0.062 Uiso 1 1 calc R . .
Mo5 Mo 0.27233(8) -0.44393(4) -0.82012(7) 0.0239(2) Uani 1 1 d . . .
O5 O -0.0498(8) -0.3595(4) -0.6796(7) 0.050(2) Uani 1 1 d . . .
N5 N 0.6667(7) -0.1570(4) -0.0345(7) 0.0263(18) Uani 1 1 d . . .
C6 C 0.2778(11) -0.0790(5) 0.0006(10) 0.039(3) Uani 1 1 d . . .
H6A H 0.2415 -0.1024 -0.0590 0.046 Uiso 1 1 calc R . .
Mo6 Mo -0.30909(7) -0.44870(3) -0.98603(7) 0.01742(17) Uani 1 1 d . . .
O6 O -0.1229(7) -0.2860(3) -1.0863(7) 0.0361(18) Uani 1 1 d . . .
N6 N 0.6711(7) -0.2490(3) -0.3114(7) 0.0218(17) Uani 1 1 d . . .
N7 N 0.0710(7) -0.2671(3) -0.3300(6) 0.0171(15) Uani 1 1 d . . .
O7 O -0.1032(9) -0.5745(6) -0.7662(9) 0.090(4) Uani 1 1 d U . .
C7 C 0.5952(10) -0.2103(5) -0.3739(12) 0.047(4) Uani 1 1 d . . .
H7A H 0.6342 -0.1813 -0.4081 0.056 Uiso 1 1 calc R . .
N8 N 0.0693(7) -0.2876(3) -0.4308(6) 0.0182(16) Uani 1 1 d . . .
O8 O 0.2750(11) -0.4016(3) -0.9422(6) 0.052(3) Uani 1 1 d . . .
C8 C 0.6115(9) -0.2904(5) -0.2651(9) 0.031(2) Uani 1 1 d . . .
H8A H 0.6619 -0.3183 -0.2220 0.037 Uiso 1 1 calc R . .
C9 C 0.2613(8) -0.2610(4) -0.3614(7) 0.0157(17) Uani 1 1 d . . .
N9 N 0.1884(7) -0.2837(3) -0.4532(6) 0.0190(16) Uani 1 1 d . . .
O9 O 0.4030(8) -0.4226(3) -0.7343(7) 0.046(2) Uani 1 1 d . . .
C10 C 0.4033(8) -0.2540(4) -0.3425(7) 0.0177(18) Uani 1 1 d . . .
N10 N 0.1899(7) -0.2506(3) -0.2841(6) 0.0182(16) Uani 1 1 d . . .
O10 O -0.0883(9) -0.6467(7) -0.9303(9) 0.101(5) Uani 1 1 d U . .
C11 C 0.4619(10) -0.2112(5) -0.3901(11) 0.042(3) Uani 1 1 d . . .
H11A H 0.4130 -0.1829 -0.4331 0.051 Uiso 1 1 calc R . .
O11 O -0.0116(9) -0.4748(4) -0.7007(11) 0.080(4) Uani 1 1 d U . .
C12 C 0.4795(10) -0.2942(5) -0.2776(9) 0.036(3) Uani 1 1 d . . .
H12A H 0.4421 -0.3235 -0.2426 0.043 Uiso 1 1 calc R . .
O12 O 0.2213(10) -0.5085(4) -0.7273(11) 0.080(4) Uani 1 1 d U . .
O13 O 0.1466(10) -0.4014(5) -0.7728(11) 0.081(3) Uani 1 1 d U . .
O14 O -0.3022(12) -0.5223(3) -0.9021(6) 0.062(3) Uani 1 1 d . . .
O15 O -0.4505(8) -0.4259(5) -0.9671(7) 0.061(3) Uani 1 1 d . . .
O16 O -0.3501(11) -0.4904(3) -1.1146(7) 0.056(3) Uani 1 1 d U . .
O17 O 0.0986(7) -0.5712(3) -0.5906(5) 0.0264(15) Uani 1 1 d . . .
O18 O -0.0427(10) -0.3516(4) -0.9025(7) 0.064(3) Uani 1 1 d . . .
O19 O -0.2077(10) -0.4235(4) -0.8373(7) 0.064(3) Uani 1 1 d . . .
O20 O -0.2482(10) -0.3859(4) -1.0467(7) 0.063(3) Uani 1 1 d . . .
O21 O -0.3182(10) -0.6355(3) -0.8556(8) 0.051(2) Uani 1 1 d . . .
O22 O 0.1246(9) -0.6139(6) -0.7925(9) 0.082(4) Uani 1 1 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
Ag1 N6 2.162(7) 1_455 ?
Ag1 N7 2.177(7) . ?
Ag1 Ag2 3.1280(11) . ?
Mo1 O17 1.656(6) . ?
Mo1 O12 1.788(10) . ?
Mo1 O22 1.799(10) . ?
Mo1 O7 1.984(10) . ?
Mo1 O11 2.051(10) . ?
Mo1 O2 2.407(11) . ?
Mo1 O1 2.467(11) . ?
Si1 O3 1.561(11) . ?
Si1 O3 1.561(11) 3_543 ?
Si1 O4 1.565(11) . ?
Si1 O4 1.565(11) 3_543 ?
Si1 O1 1.654(12) 3_543 ?
Si1 O1 1.654(12) . ?
Si1 O2 1.704(11) 3_543 ?
Si1 O2 1.704(11) . ?
N1 C4 1.31(2) . ?
N1 C5 1.333(19) . ?
C1 N4 1.338(12) . ?
C1 N2 1.342(12) . ?
C1 C2 1.456(14) . ?
O1 Mo5 2.328(11) . ?
O1 Mo4 2.349(12) . ?
C2 C3 1.385(16) . ?
C2 C6 1.394(15) . ?
Mo2 O6 1.664(7) . ?
Mo2 O10 1.784(10) 3_543 ?
Mo2 O18 1.801(8) . ?
Mo2 O20 1.982(9) . ?
Mo2 O22 2.013(9) 3_543 ?
Mo2 O2 2.315(11) 3_543 ?
Mo2 O4 2.477(11) . ?
N2 N3 1.333(11) . ?
N2 Ag3 2.287(7) . ?
O2 Mo2 2.315(11) 3_543 ?
O2 Mo3 2.320(11) . ?
Ag2 N5 2.183(8) 4_455 ?
Ag2 N8 2.281(7) . ?
Ag2 O5 2.474(7) . ?
C3 C4 1.363(18) . ?
Mo3 O21 1.645(7) . ?
Mo3 O14 1.802(9) . ?
Mo3 O7 1.804(9) . ?
Mo3 O8 1.987(7) 3_543 ?
Mo3 O10 1.991(10) . ?
Mo3 O3 2.470(11) . ?
N3 N5 1.320(12) . ?
O3 O4 1.670(15) . ?
O3 Mo6 2.335(11) . ?
O3 Mo5 2.433(11) 3_543 ?
Ag3 N10 2.214(7) . ?
Ag3 N9 2.326(7) 4_556 ?
Mo4 O5 1.669(7) . ?
Mo4 O11 1.810(8) . ?
Mo4 O19 1.823(9) . ?
Mo4 O13 1.947(10) . ?
Mo4 O18 1.994(8) . ?
Mo4 O4 2.445(11) . ?
O4 Mo6 2.345(11) . ?
N4 N5 1.343(12) . ?
C5 C6 1.353(17) . ?
Mo5 O9 1.636(7) . ?
Mo5 O8 1.791(7) . ?
Mo5 O13 1.834(10) . ?
Mo5 O16 1.968(9) 3_543 ?
Mo5 O12 2.012(8) . ?
Mo5 O3 2.433(11) 3_543 ?
N5 Ag2 2.183(8) 4_656 ?
Mo6 O15 1.640(7) . ?
Mo6 O20 1.806(8) . ?
Mo6 O16 1.824(8) . ?
Mo6 O14 1.983(7) . ?
Mo6 O19 2.008(8) . ?
N6 C8 1.332(12) . ?
N6 C7 1.336(13) . ?
N6 Ag1 2.162(7) 1_655 ?
N7 N8 1.319(10) . ?
N7 N10 1.325(10) . ?
C7 C11 1.380(15) . ?
N8 N9 1.339(10) . ?
O8 Mo3 1.987(7) 3_543 ?
C8 C12 1.372(13) . ?
C9 N9 1.337(11) . ?
C9 N10 1.342(11) . ?
C9 C10 1.478(12) . ?
N9 Ag3 2.326(7) 4 ?
C10 C11 1.358(14) . ?
C10 C12 1.374(14) . ?
O10 Mo2 1.784(10) 3_543 ?
O16 Mo5 1.968(9) 3_543 ?
O22 Mo2 2.013(9) 3_543 ?

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
N6 Ag1 N7 162.4(3) 1_455 . ?
N6 Ag1 Ag2 94.9(2) 1_455 . ?
N7 Ag1 Ag2 67.53(19) . . ?
O17 Mo1 O12 104.6(5) . . ?
O17 Mo1 O22 104.0(5) . . ?
O12 Mo1 O22 97.8(5) . . ?
O17 Mo1 O7 95.9(5) . . ?
O12 Mo1 O7 156.2(5) . . ?
O22 Mo1 O7 88.6(4) . . ?
O17 Mo1 O11 94.8(4) . . ?
O12 Mo1 O11 87.3(4) . . ?
O22 Mo1 O11 158.4(5) . . ?
O7 Mo1 O11 79.0(5) . . ?
O17 Mo1 O2 153.2(4) . . ?
O12 Mo1 O2 101.0(5) . . ?
O22 Mo1 O2 64.3(4) . . ?
O7 Mo1 O2 61.3(4) . . ?
O11 Mo1 O2 94.2(5) . . ?
O17 Mo1 O1 153.4(4) . . ?
O12 Mo1 O1 63.2(4) . . ?
O22 Mo1 O1 101.1(5) . . ?
O7 Mo1 O1 93.1(5) . . ?
O11 Mo1 O1 62.5(4) . . ?
O2 Mo1 O1 49.8(4) . . ?
O3 Si1 O3 180.0 . 3_543 ?
O3 Si1 O4 64.6(6) . . ?
O3 Si1 O4 115.4(6) 3_543 . ?
O3 Si1 O4 115.4(6) . 3_543 ?
O3 Si1 O4 64.6(6) 3_543 3_543 ?
O4 Si1 O4 180.0 . 3_543 ?
O3 Si1 O1 70.2(6) . 3_543 ?
O3 Si1 O1 109.8(6) 3_543 3_543 ?
O4 Si1 O1 110.5(6) . 3_543 ?
O4 Si1 O1 69.5(6) 3_543 3_543 ?
O3 Si1 O1 109.8(6) . . ?
O3 Si1 O1 70.2(6) 3_543 . ?
O4 Si1 O1 69.5(6) . . ?
O4 Si1 O1 110.5(6) 3_543 . ?
O1 Si1 O1 180.0 3_543 . ?
O3 Si1 O2 107.8(5) . 3_543 ?
O3 Si1 O2 72.2(5) 3_543 3_543 ?
O4 Si1 O2 72.0(5) . 3_543 ?
O4 Si1 O2 108.0(5) 3_543 3_543 ?
O1 Si1 O2 75.3(5) 3_543 3_543 ?
O1 Si1 O2 104.7(5) . 3_543 ?
O3 Si1 O2 72.2(5) . . ?
O3 Si1 O2 107.8(5) 3_543 . ?
O4 Si1 O2 108.0(5) . . ?
O4 Si1 O2 72.0(5) 3_543 . ?
O1 Si1 O2 104.7(5) 3_543 . ?
O1 Si1 O2 75.3(5) . . ?
O2 Si1 O2 180.0 3_543 . ?
C4 N1 C5 121.2(11) . . ?
N4 C1 N2 111.6(8) . . ?
N4 C1 C2 122.0(9) . . ?
N2 C1 C2 126.4(9) . . ?
Si1 O1 Mo5 122.4(6) . . ?
Si1 O1 Mo4 123.1(6) . . ?
Mo5 O1 Mo4 97.5(4) . . ?
Si1 O1 Mo1 116.9(6) . . ?
Mo5 O1 Mo1 95.3(4) . . ?
Mo4 O1 Mo1 95.2(4) . . ?
C3 C2 C6 117.4(11) . . ?
C3 C2 C1 120.6(10) . . ?
C6 C2 C1 121.9(10) . . ?
O6 Mo2 O10 102.6(6) . 3_543 ?
O6 Mo2 O18 102.7(4) . . ?
O10 Mo2 O18 97.0(5) 3_543 . ?
O6 Mo2 O20 97.7(4) . . ?
O10 Mo2 O20 157.3(6) 3_543 . ?
O18 Mo2 O20 88.1(4) . . ?
O6 Mo2 O22 96.3(5) . 3_543 ?
O10 Mo2 O22 87.9(4) 3_543 3_543 ?
O18 Mo2 O22 158.7(5) . 3_543 ?
O20 Mo2 O22 79.9(4) . 3_543 ?
O6 Mo2 O2 154.3(4) . 3_543 ?
O10 Mo2 O2 63.0(5) 3_543 3_543 ?
O18 Mo2 O2 100.2(5) . 3_543 ?
O20 Mo2 O2 94.4(4) . 3_543 ?
O22 Mo2 O2 63.6(4) 3_543 3_543 ?
O6 Mo2 O4 156.4(4) . . ?
O10 Mo2 O4 99.5(6) 3_543 . ?
O18 Mo2 O4 66.3(4) . . ?
O20 Mo2 O4 62.4(4) . . ?
O22 Mo2 O4 92.5(5) 3_543 . ?
O2 Mo2 O4 47.2(4) 3_543 . ?
N3 N2 C1 105.9(7) . . ?
N3 N2 Ag3 121.7(6) . . ?
C1 N2 Ag3 132.3(6) . . ?
Si1 O2 Mo2 121.2(6) . 3_543 ?
Si1 O2 Mo3 120.8(5) . . ?
Mo2 O2 Mo3 98.8(4) 3_543 . ?
Si1 O2 Mo1 117.7(5) . . ?
Mo2 O2 Mo1 96.6(4) 3_543 . ?
Mo3 O2 Mo1 96.4(4) . . ?
N5 Ag2 N8 157.3(3) 4_455 . ?
N5 Ag2 O5 108.5(3) 4_455 . ?
N8 Ag2 O5 94.0(3) . . ?
N5 Ag2 Ag1 93.6(2) 4_455 . ?
N8 Ag2 Ag1 64.11(18) . . ?
O5 Ag2 Ag1 157.62(18) . . ?
C4 C3 C2 119.8(14) . . ?
O21 Mo3 O14 102.6(5) . . ?
O21 Mo3 O7 103.5(6) . . ?
O14 Mo3 O7 96.6(5) . . ?
O21 Mo3 O8 97.5(4) . 3_543 ?
O14 Mo3 O8 88.6(3) . 3_543 ?
O7 Mo3 O8 156.5(5) . 3_543 ?
O21 Mo3 O10 98.6(6) . . ?
O14 Mo3 O10 156.5(6) . . ?
O7 Mo3 O10 88.0(4) . . ?
O8 Mo3 O10 78.6(4) 3_543 . ?
O21 Mo3 O2 155.3(4) . . ?
O14 Mo3 O2 100.7(4) . . ?
O7 Mo3 O2 65.3(5) . . ?
O8 Mo3 O2 91.2(4) 3_543 . ?
O10 Mo3 O2 60.5(5) . . ?
O21 Mo3 O3 155.4(4) . . ?
O14 Mo3 O3 63.3(4) . . ?
O7 Mo3 O3 98.3(6) . . ?
O8 Mo3 O3 63.8(4) 3_543 . ?
O10 Mo3 O3 93.3(5) . . ?
O2 Mo3 O3 47.3(4) . . ?
N5 N3 N2 107.8(8) . . ?
Si1 O3 O4 57.8(5) . . ?
Si1 O3 Mo6 126.9(6) . . ?
O4 O3 Mo6 69.4(5) . . ?
Si1 O3 Mo5 121.2(6) . 3_543 ?
O4 O3 Mo5 139.2(7) . 3_543 ?
Mo6 O3 Mo5 94.7(4) . 3_543 ?
Si1 O3 Mo3 119.4(6) . . ?
O4 O3 Mo3 125.7(7) . . ?
Mo6 O3 Mo3 94.5(4) . . ?
Mo5 O3 Mo3 91.7(4) 3_543 . ?
N10 Ag3 N2 127.0(3) . . ?
N10 Ag3 N9 130.9(3) . 4_556 ?
N2 Ag3 N9 101.5(3) . 4_556 ?
N1 C4 C3 121.0(14) . . ?
O5 Mo4 O11 102.7(6) . . ?
O5 Mo4 O19 102.5(5) . . ?
O11 Mo4 O19 94.5(4) . . ?
O5 Mo4 O13 97.8(5) . . ?
O11 Mo4 O13 89.7(4) . . ?
O19 Mo4 O13 157.8(5) . . ?
O5 Mo4 O18 96.9(5) . . ?
O11 Mo4 O18 159.4(5) . . ?
O19 Mo4 O18 87.5(3) . . ?
O13 Mo4 O18 81.2(4) . . ?
O5 Mo4 O1 156.6(4) . . ?
O11 Mo4 O1 68.0(5) . . ?
O19 Mo4 O1 99.6(5) . . ?
O13 Mo4 O1 61.8(5) . . ?
O18 Mo4 O1 91.4(4) . . ?
O5 Mo4 O4 156.4(4) . . ?
O11 Mo4 O4 97.8(5) . . ?
O19 Mo4 O4 63.8(4) . . ?
O13 Mo4 O4 94.0(5) . . ?
O18 Mo4 O4 64.8(4) . . ?
O1 Mo4 O4 45.0(4) . . ?
Si1 O4 O3 57.6(5) . . ?
Si1 O4 Mo6 126.1(6) . . ?
O3 O4 Mo6 68.8(5) . . ?
Si1 O4 Mo4 122.2(6) . . ?
O3 O4 Mo4 130.7(7) . . ?
Mo6 O4 Mo4 95.8(4) . . ?
Si1 O4 Mo2 119.1(6) . . ?
O3 O4 Mo2 134.0(7) . . ?
Mo6 O4 Mo2 93.6(4) . . ?
Mo4 O4 Mo2 91.7(4) . . ?
C1 N4 N5 103.3(8) . . ?
N1 C5 C6 120.8(12) . . ?
O9 Mo5 O8 102.7(5) . . ?
O9 Mo5 O13 101.8(5) . . ?
O8 Mo5 O13 95.8(4) . . ?
O9 Mo5 O16 97.4(4) . 3_543 ?
O8 Mo5 O16 90.4(3) . 3_543 ?
O13 Mo5 O16 158.0(5) . 3_543 ?
O9 Mo5 O12 98.4(5) . . ?
O8 Mo5 O12 157.9(5) . . ?
O13 Mo5 O12 86.0(4) . . ?
O16 Mo5 O12 80.5(4) 3_543 . ?
O9 Mo5 O1 156.4(5) . . ?
O8 Mo5 O1 97.4(4) . . ?
O13 Mo5 O1 63.6(5) . . ?
O16 Mo5 O1 94.7(4) 3_543 . ?
O12 Mo5 O1 63.6(4) . . ?
O9 Mo5 O3 156.3(4) . 3_543 ?
O8 Mo5 O3 66.9(4) . 3_543 ?
O13 Mo5 O3 100.4(5) . 3_543 ?
O16 Mo5 O3 62.7(4) 3_543 3_543 ?
O12 Mo5 O3 91.0(5) . 3_543 ?
O1 Mo5 O3 45.7(4) . 3_543 ?
Mo4 O5 Ag2 155.1(5) . . ?
N3 N5 N4 111.4(7) . . ?
N3 N5 Ag2 125.0(6) . 4_656 ?
N4 N5 Ag2 122.8(6) . 4_656 ?
C5 C6 C2 119.6(13) . . ?
O15 Mo6 O20 101.9(6) . . ?
O15 Mo6 O16 103.0(5) . . ?
O20 Mo6 O16 96.6(4) . . ?
O15 Mo6 O14 98.3(5) . . ?
O20 Mo6 O14 157.5(5) . . ?
O16 Mo6 O14 88.3(3) . . ?
O15 Mo6 O19 96.6(5) . . ?
O20 Mo6 O19 88.3(3) . . ?
O16 Mo6 O19 158.3(5) . . ?
O14 Mo6 O19 79.7(3) . . ?
O15 Mo6 O3 158.9(5) . . ?
O20 Mo6 O3 97.7(5) . . ?
O16 Mo6 O3 66.6(4) . . ?
O14 Mo6 O3 64.1(4) . . ?
O19 Mo6 O3 91.8(4) . . ?
O15 Mo6 O4 156.9(5) . . ?
O20 Mo6 O4 67.4(4) . . ?
O16 Mo6 O4 98.7(5) . . ?
O14 Mo6 O4 90.2(4) . . ?
O19 Mo6 O4 63.7(4) . . ?
O3 Mo6 O4 41.8(4) . . ?
C8 N6 C7 116.4(8) . . ?
C8 N6 Ag1 119.5(6) . 1_655 ?
C7 N6 Ag1 123.8(6) . 1_655 ?
N8 N7 N10 109.8(7) . . ?
N8 N7 Ag1 113.3(5) . . ?
N10 N7 Ag1 135.3(6) . . ?
Mo3 O7 Mo1 136.9(7) . . ?
N6 C7 C11 123.5(10) . . ?
N7 N8 N9 109.0(7) . . ?
N7 N8 Ag2 113.3(5) . . ?
N9 N8 Ag2 137.7(6) . . ?
Mo5 O8 Mo3 137.1(5) . 3_543 ?
N6 C8 C12 123.5(9) . . ?
N9 C9 N10 110.7(7) . . ?
N9 C9 C10 124.9(8) . . ?
N10 C9 C10 124.2(8) . . ?
C9 N9 N8 105.2(7) . . ?
C9 N9 Ag3 120.5(6) . 4 ?
N8 N9 Ag3 132.5(6) . 4 ?
C11 C10 C12 118.5(9) . . ?
C11 C10 C9 123.0(9) . . ?
C12 C10 C9 118.4(8) . . ?
N7 N10 C9 105.4(7) . . ?
N7 N10 Ag3 130.0(6) . . ?
C9 N10 Ag3 124.6(6) . . ?
Mo2 O10 Mo3 137.5(9) 3_543 . ?
C10 C11 C7 119.0(10) . . ?
Mo4 O11 Mo1 134.0(6) . . ?
C10 C12 C8 119.1(9) . . ?
Mo1 O12 Mo5 137.8(7) . . ?
Mo5 O13 Mo4 136.9(8) . . ?
Mo3 O14 Mo6 137.7(6) . . ?
Mo6 O16 Mo5 135.3(6) . 3_543 ?
Mo2 O18 Mo4 137.1(5) . . ?
Mo4 O19 Mo6 136.1(6) . . ?
Mo6 O20 Mo2 136.3(6) . . ?
Mo1 O22 Mo2 135.4(7) . 3_543 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.338
_refine_diff_density_min         -2.208
_refine_diff_density_rms         0.210
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1024734'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H30 Ag5 Mo12 N20 O45 P'
_chemical_formula_weight         3038.18

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   26.3119(19)
_cell_length_b                   10.3171(7)
_cell_length_c                   23.8781(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3230(10)
_cell_angle_gamma                90.00
_cell_volume                     6220.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5744
_exptl_absorpt_coefficient_mu    4.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_T_max  0.6044
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15339
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5468
_reflns_number_gt                4355
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
The soft restraints of SIMU were applied on the disordered atoms to keep their geometries and atomic displacement parameters reasonable. 
During the refinement compound 4, command 'SIMU' was used to atoms $ag $mo $p $O $N $C to restraint these atoms with similar thermal parameters. 
The free water molecules were highly disordered and could not be modeled properly, thus the SQUEEZE routine of PLATON was applied to
remove the contributions to the scattering from the solvent molecules.
The reported refinements are of the guest-free structures using the *.hkp files produced via the SQUEEZE routine. 
There are at least 5 solvent water molecules in the crystal structure of 4.
These water molecules were directly included in the final molecular formula based on the TG experiment and SQUEEZE analyses.
;

_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)+(0.1467P)²+478.6312P] 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         5468
_refine_ls_number_parameters     479
_refine_ls_number_restraints     1554
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2540
_refine_ls_wR_factor_gt          0.2413
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.0000 -0.1866(5) 0.7500 0.0215(9) Uani 1 2 d SU . .
Ag1 Ag 0.18612(5) -0.17796(11) 0.68407(5) 0.0358(3) Uani 1 1 d U . .
Ag2 Ag 0.21497(5) -0.53759(11) 0.67370(5) 0.0389(4) Uani 1 1 d U . .
Ag3 Ag 0.0000 0.3162(4) 0.7500 0.1128(12) Uani 1 2 d SU . .
Mo1 Mo 0.04060(6) -0.1886(2) 0.62035(6) 0.0529(5) Uani 1 1 d U . .
Mo2 Mo -0.04568(6) -0.43045(16) 0.64374(6) 0.0409(4) Uani 1 1 d U . .
Mo3 Mo -0.04656(6) 0.05799(16) 0.64369(6) 0.0424(4) Uani 1 1 d U . .
Mo4 Mo 0.08751(5) 0.05582(16) 0.72844(6) 0.0413(4) Uani 1 1 d U . .
Mo5 Mo -0.08788(5) -0.42790(16) 0.77397(6) 0.0406(4) Uani 1 1 d U . .
Mo6 Mo -0.13377(5) -0.18392(13) 0.66475(5) 0.0291(3) Uani 1 1 d U . .
C10 C 0.1817(6) -0.2040(15) 0.3643(6) 0.032(3) Uani 1 1 d U . .
H10A H 0.1793 -0.1252 0.3448 0.038 Uiso 1 1 calc R . .
C11 C 0.1859(5) -0.4303(15) 0.3621(6) 0.030(3) Uani 1 1 d U . .
H11A H 0.1856 -0.5057 0.3406 0.036 Uiso 1 1 calc R . .
C12 C 0.1903(5) -0.4360(14) 0.4209(6) 0.030(2) Uani 1 1 d U . .
H12A H 0.1948 -0.5159 0.4397 0.035 Uiso 1 1 calc R . .
C2 C 0.1720(6) 0.1504(13) 0.5966(6) 0.028(2) Uani 1 1 d U . .
C3 C 0.1767(7) 0.2521(16) 0.5619(7) 0.046(3) Uani 1 1 d U . .
H3A H 0.2019 0.3161 0.5763 0.055 Uiso 1 1 calc R . .
C5 C 0.1064(8) 0.0663(17) 0.5171(7) 0.048(3) Uani 1 1 d U . .
H5A H 0.0845 -0.0029 0.5010 0.058 Uiso 1 1 calc R . .
C4 C 0.1441(8) 0.2607(18) 0.5054(8) 0.056(4) Uani 1 1 d U . .
H4A H 0.1483 0.3277 0.4810 0.067 Uiso 1 1 calc R . .
C7 C 0.1893(5) -0.3358(13) 0.5131(6) 0.025(2) Uani 1 1 d U . .
C8 C 0.1881(5) -0.3264(14) 0.4517(6) 0.026(2) Uani 1 1 d U . .
C6 C 0.1380(7) 0.0566(16) 0.5726(7) 0.042(3) Uani 1 1 d U . .
H6A H 0.1359 -0.0171 0.5943 0.050 Uiso 1 1 calc R . .
C9 C 0.1850(5) -0.2068(15) 0.4244(6) 0.029(2) Uani 1 1 d U . .
H9A H 0.1851 -0.1304 0.4451 0.035 Uiso 1 1 calc R . .
C1 C 0.2054(5) 0.1461(12) 0.6578(5) 0.023(2) Uani 1 1 d U . .
N1 N 0.1959(5) -0.4440(11) 0.5432(5) 0.029(2) Uani 1 1 d U . .
N2 N 0.1953(5) -0.4083(11) 0.5970(5) 0.028(2) Uani 1 1 d U . .
N3 N 0.1838(5) -0.2306(11) 0.5459(5) 0.027(2) Uani 1 1 d U . .
N4 N 0.1877(5) -0.2816(11) 0.5983(5) 0.025(2) Uani 1 1 d U . .
N5 N 0.2177(4) 0.0374(10) 0.6904(4) 0.0214(19) Uani 1 1 d U . .
N7 N 0.2523(4) 0.2070(10) 0.7420(4) 0.022(2) Uani 1 1 d U . .
N8 N 0.1057(7) 0.1690(14) 0.4859(6) 0.052(3) Uani 1 1 d U . .
N12 N 0.2263(4) 0.2496(11) 0.6892(4) 0.021(2) Uani 1 1 d U . .
N13 N 0.2463(4) 0.0786(11) 0.7418(4) 0.023(2) Uani 1 1 d U . .
N21 N 0.1821(5) -0.3128(13) 0.3361(5) 0.034(2) Uani 1 1 d U . .
O1 O -0.0476(8) -0.254(2) 0.7199(9) 0.039(3) Uani 0.50 1 d PU . .
O2 O -0.0480(7) -0.113(2) 0.7201(8) 0.029(2) Uani 0.50 1 d PU . .
O3 O 0.0157(8) -0.080(2) 0.7040(9) 0.039(3) Uani 0.50 1 d PU . .
O4 O -0.0153(7) -0.2838(19) 0.7951(7) 0.024(3) Uani 0.50 1 d PU . .
O5 O -0.0103(5) -0.3240(15) 0.5993(6) 0.067(3) Uani 1 1 d U . .
O6 O -0.0128(5) -0.0723(15) 0.6077(6) 0.061(2) Uani 1 1 d U . .
O7 O 0.0208(5) 0.1065(16) 0.6851(6) 0.063(3) Uani 1 1 d U . .
O8 O 0.0237(5) -0.5085(17) 0.6798(6) 0.069(3) Uani 1 1 d U . .
O9 O 0.0876(5) -0.0686(14) 0.6698(5) 0.054(2) Uani 1 1 d U . .
O10 O -0.1062(5) -0.0548(12) 0.6237(5) 0.046(2) Uani 1 1 d U . .
O11 O -0.1379(5) -0.0537(11) 0.7190(5) 0.044(2) Uani 1 1 d U . .
O12 O -0.0903(5) -0.3243(14) 0.8363(6) 0.064(3) Uani 1 1 d U . .
O13 O -0.1007(5) -0.3088(12) 0.6271(5) 0.048(2) Uani 1 1 d U . .
O14 O -0.0685(5) -0.4880(13) 0.7063(5) 0.047(2) Uani 1 1 d U . .
O15 O 0.0702(5) 0.1238(12) 0.7952(5) 0.046(2) Uani 1 1 d U . .
O16 O -0.1332(5) -0.3139(11) 0.7213(5) 0.046(2) Uani 1 1 d U . .
O17 O -0.1941(5) -0.1892(18) 0.6233(5) 0.071(4) Uani 1 1 d U . .
O18 O -0.0656(5) 0.1651(12) 0.5927(5) 0.047(3) Uani 1 1 d U . .
O19 O 0.1275(4) 0.1710(12) 0.7191(5) 0.046(3) Uani 1 1 d U . .
O20 O -0.1319(4) -0.5378(12) 0.7788(5) 0.048(3) Uani 1 1 d U . .
O21 O -0.0701(5) -0.5398(12) 0.5943(5) 0.052(3) Uani 1 1 d U . .
O22 O 0.0603(4) -0.1836(10) 0.5614(4) 0.034(2) Uani 1 1 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 O1 1.44(2) . ?
P1 O1 1.44(2) 2_556 ?
P1 O2 1.47(2) . ?
P1 O2 1.47(2) 2_556 ?
P1 O4 1.603(18) 2_556 ?
P1 O4 1.603(18) . ?
P1 O3 1.69(2) 2_556 ?
P1 O3 1.69(2) . ?
Ag1 N4 2.320(11) . ?
Ag1 N7 2.354(10) 4_546 ?
Ag1 N5 2.362(11) . ?
Ag2 N2 2.206(11) . ?
Ag2 N12 2.233(11) 1_545 ?
Ag2 N13 2.321(11) 4_546 ?
Mo1 O22 1.633(10) . ?
Mo1 O6 1.807(13) . ?
Mo1 O5 1.902(15) . ?
Mo1 O9 1.907(12) . ?
Mo1 O12 1.995(13) 2_556 ?
Mo1 O4 2.499(16) 2_556 ?
Mo2 O21 1.629(12) . ?
Mo2 O14 1.857(11) . ?
Mo2 O13 1.872(13) . ?
Mo2 O5 1.937(14) . ?
Mo2 O8 1.959(14) . ?
Mo2 O4 2.384(19) 2_556 ?
Mo3 O18 1.615(11) . ?
Mo3 O7 1.839(13) . ?
Mo3 O15 1.867(11) 2_556 ?
Mo3 O10 1.903(12) . ?
Mo3 O6 1.941(13) . ?
Mo3 O3 2.33(2) . ?
Mo4 O19 1.643(12) . ?
Mo4 O7 1.846(13) . ?
Mo4 O9 1.900(12) . ?
Mo4 O15 1.910(10) . ?
Mo4 O11 1.917(12) 2_556 ?
Mo4 O3 2.29(2) . ?
Mo4 O2 2.519(19) 2_556 ?
Mo5 O20 1.648(11) . ?
Mo5 O12 1.849(12) . ?
Mo5 O16 1.882(12) . ?
Mo5 O8 1.927(13) 2_556 ?
Mo5 O14 1.928(11) . ?
Mo5 O4 2.361(17) . ?
Mo6 O17 1.619(12) . ?
Mo6 O11 1.890(11) . ?
Mo6 O16 1.900(12) . ?
Mo6 O10 1.914(11) . ?
Mo6 O13 1.915(12) . ?
Mo6 O2 2.387(19) . ?
Mo6 O1 2.39(2) . ?
C10 N21 1.31(2) . ?
C10 C9 1.41(2) . ?
C11 N21 1.352(19) . ?
C11 C12 1.377(19) . ?
C12 C8 1.36(2) . ?
C2 C6 1.33(2) . ?
C2 C3 1.36(2) . ?
C2 C1 1.479(17) . ?
C3 C4 1.38(2) . ?
C5 N8 1.29(2) . ?
C5 C6 1.35(2) . ?
C4 N8 1.37(2) . ?
C7 N1 1.313(18) . ?
C7 N3 1.370(18) . ?
C7 C8 1.463(19) . ?
C8 C9 1.39(2) . ?
C1 N12 1.332(17) . ?
C1 N5 1.350(16) . ?
N1 N2 1.341(16) . ?
N2 N4 1.325(16) . ?
N3 N4 1.335(16) . ?
N5 N13 1.318(15) . ?
N7 N12 1.328(15) . ?
N7 N13 1.334(15) . ?
N7 Ag1 2.354(10) 4_556 ?
N12 Ag2 2.233(11) 1_565 ?
N13 Ag2 2.321(10) 4_556 ?
O1 O2 1.46(3) . ?
O1 O4 1.78(3) . ?
O1 O4 1.82(3) 2_556 ?
O2 O3 1.81(3) 2_556 ?
O2 Mo4 2.519(19) 2_556 ?
O3 O2 1.81(3) 2_556 ?
O4 O1 1.82(3) 2_556 ?
O4 Mo2 2.383(19) 2_556 ?
O4 Mo1 2.499(16) 2_556 ?
O8 Mo5 1.927(13) 2_556 ?
O11 Mo4 1.917(12) 2_556 ?
O12 Mo1 1.995(13) 2_556 ?
O15 Mo3 1.867(11) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O1 122(2) . 2_556 ?
O1 P1 O2 59.9(12) . . ?
O1 P1 O2 178.0(13) 2_556 . ?
O1 P1 O2 178.0(13) . 2_556 ?
O1 P1 O2 59.9(13) 2_556 2_556 ?
O2 P1 O2 118.2(16) . 2_556 ?
O1 P1 O4 73.1(11) . 2_556 ?
O1 P1 O4 71.6(10) 2_556 2_556 ?
O2 P1 O4 109.8(9) . 2_556 ?
O2 P1 O4 107.7(9) 2_556 2_556 ?
O1 P1 O4 71.6(10) . . ?
O1 P1 O4 73.1(11) 2_556 . ?
O2 P1 O4 107.7(9) . . ?
O2 P1 O4 109.8(9) 2_556 . ?
O4 P1 O4 102.5(13) 2_556 . ?
O1 P1 O3 107.7(11) . 2_556 ?
O1 P1 O3 109.3(11) 2_556 2_556 ?
O2 P1 O3 69.3(10) . 2_556 ?
O2 P1 O3 71.5(10) 2_556 2_556 ?
O4 P1 O3 177.9(10) 2_556 2_556 ?
O4 P1 O3 79.6(10) . 2_556 ?
O1 P1 O3 109.3(11) . . ?
O1 P1 O3 107.7(11) 2_556 . ?
O2 P1 O3 71.5(10) . . ?
O2 P1 O3 69.3(10) 2_556 . ?
O4 P1 O3 79.6(10) 2_556 . ?
O4 P1 O3 177.9(10) . . ?
O3 P1 O3 98.4(15) 2_556 . ?
N4 Ag1 N7 104.5(4) . 4_546 ?
N4 Ag1 N5 113.3(4) . . ?
N7 Ag1 N5 105.7(4) 4_546 . ?
N2 Ag2 N12 136.2(4) . 1_545 ?
N2 Ag2 N13 110.6(4) . 4_546 ?
N12 Ag2 N13 111.0(4) 1_545 4_546 ?
O22 Mo1 O6 104.7(6) . . ?
O22 Mo1 O5 99.6(6) . . ?
O6 Mo1 O5 89.3(7) . . ?
O22 Mo1 O9 101.8(6) . . ?
O6 Mo1 O9 90.6(6) . . ?
O5 Mo1 O9 157.9(6) . . ?
O22 Mo1 O12 98.5(6) . 2_556 ?
O6 Mo1 O12 156.7(6) . 2_556 ?
O5 Mo1 O12 86.1(6) . 2_556 ?
O9 Mo1 O12 85.3(6) . 2_556 ?
O22 Mo1 O4 158.6(6) . 2_556 ?
O6 Mo1 O4 91.5(6) . 2_556 ?
O5 Mo1 O4 66.2(6) . 2_556 ?
O9 Mo1 O4 91.6(6) . 2_556 ?
O12 Mo1 O4 65.8(6) 2_556 2_556 ?
O21 Mo2 O14 102.2(6) . . ?
O21 Mo2 O13 100.7(6) . . ?
O14 Mo2 O13 88.8(5) . . ?
O21 Mo2 O5 98.5(7) . . ?
O14 Mo2 O5 159.3(6) . . ?
O13 Mo2 O5 88.0(6) . . ?
O21 Mo2 O8 99.4(7) . . ?
O14 Mo2 O8 89.3(5) . . ?
O13 Mo2 O8 159.7(6) . . ?
O5 Mo2 O8 86.7(6) . . ?
O21 Mo2 O4 160.8(6) . 2_556 ?
O14 Mo2 O4 91.4(5) . 2_556 ?
O13 Mo2 O4 93.0(6) . 2_556 ?
O5 Mo2 O4 68.4(6) . 2_556 ?
O8 Mo2 O4 66.9(7) . 2_556 ?
O18 Mo3 O7 105.5(7) . . ?
O18 Mo3 O15 103.8(6) . 2_556 ?
O7 Mo3 O15 87.9(5) . 2_556 ?
O18 Mo3 O10 99.8(5) . . ?
O7 Mo3 O10 154.5(6) . . ?
O15 Mo3 O10 89.2(5) 2_556 . ?
O18 Mo3 O6 102.9(6) . . ?
O7 Mo3 O6 86.3(6) . . ?
O15 Mo3 O6 153.2(6) 2_556 . ?
O10 Mo3 O6 85.0(6) . . ?
O18 Mo3 O3 153.7(7) . . ?
O7 Mo3 O3 55.3(8) . . ?
O15 Mo3 O3 94.0(6) 2_556 . ?
O10 Mo3 O3 99.7(7) . . ?
O6 Mo3 O3 61.5(6) . . ?
O19 Mo4 O7 105.3(7) . . ?
O19 Mo4 O9 104.8(6) . . ?
O7 Mo4 O9 88.6(5) . . ?
O19 Mo4 O15 99.2(6) . . ?
O7 Mo4 O15 87.2(5) . . ?
O9 Mo4 O15 155.9(6) . . ?
O19 Mo4 O11 99.4(5) . 2_556 ?
O7 Mo4 O11 155.2(7) . 2_556 ?
O9 Mo4 O11 86.6(5) . 2_556 ?
O15 Mo4 O11 87.3(5) . 2_556 ?
O19 Mo4 O3 157.0(7) . . ?
O7 Mo4 O3 56.1(8) . . ?
O9 Mo4 O3 64.7(6) . . ?
O15 Mo4 O3 93.6(6) . . ?
O11 Mo4 O3 100.2(7) 2_556 . ?
O19 Mo4 O2 159.1(6) . 2_556 ?
O7 Mo4 O2 90.6(7) . 2_556 ?
O9 Mo4 O2 88.8(6) . 2_556 ?
O15 Mo4 O2 67.6(6) . 2_556 ?
O11 Mo4 O2 64.9(5) 2_556 2_556 ?
O3 Mo4 O2 43.8(7) . 2_556 ?
O20 Mo5 O12 99.0(7) . . ?
O20 Mo5 O16 98.7(5) . . ?
O12 Mo5 O16 91.0(6) . . ?
O20 Mo5 O8 100.6(7) . 2_556 ?
O12 Mo5 O8 90.7(6) . 2_556 ?
O16 Mo5 O8 160.1(6) . 2_556 ?
O20 Mo5 O14 101.2(6) . . ?
O12 Mo5 O14 159.8(6) . . ?
O16 Mo5 O14 84.7(5) . . ?
O8 Mo5 O14 86.9(5) 2_556 . ?
O20 Mo5 O4 163.9(6) . . ?
O12 Mo5 O4 70.9(6) . . ?
O16 Mo5 O4 94.1(6) . . ?
O8 Mo5 O4 67.9(7) 2_556 . ?
O14 Mo5 O4 89.6(5) . . ?
O17 Mo6 O11 102.0(7) . . ?
O17 Mo6 O16 102.8(7) . . ?
O11 Mo6 O16 90.3(5) . . ?
O17 Mo6 O10 99.1(7) . . ?
O11 Mo6 O10 87.7(5) . . ?
O16 Mo6 O10 157.9(5) . . ?
O17 Mo6 O13 100.8(7) . . ?
O11 Mo6 O13 157.1(5) . . ?
O16 Mo6 O13 86.8(5) . . ?
O10 Mo6 O13 86.5(5) . . ?
O17 Mo6 O2 164.0(8) . . ?
O11 Mo6 O2 68.3(6) . . ?
O16 Mo6 O2 90.3(6) . . ?
O10 Mo6 O2 68.6(6) . . ?
O13 Mo6 O2 89.0(6) . . ?
O17 Mo6 O1 160.3(9) . . ?
O11 Mo6 O1 93.8(7) . . ?
O16 Mo6 O1 65.0(6) . . ?
O10 Mo6 O1 93.2(6) . . ?
O13 Mo6 O1 64.5(6) . . ?
O2 Mo6 O1 35.5(8) . . ?
N21 C10 C9 119.9(13) . . ?
N21 C11 C12 118.7(14) . . ?
C8 C12 C11 120.8(14) . . ?
C6 C2 C3 117.4(13) . . ?
C6 C2 C1 123.0(13) . . ?
C3 C2 C1 119.6(12) . . ?
C2 C3 C4 120.4(15) . . ?
N8 C5 C6 122.0(15) . . ?
N8 C4 C3 119.0(16) . . ?
N1 C7 N3 112.4(12) . . ?
N1 C7 C8 124.6(13) . . ?
N3 C7 C8 123.0(12) . . ?
C12 C8 C9 119.5(13) . . ?
C12 C8 C7 119.7(13) . . ?
C9 C8 C7 120.8(13) . . ?
C2 C6 C5 121.4(15) . . ?
C8 C9 C10 118.2(13) . . ?
N12 C1 N5 110.3(11) . . ?
N12 C1 C2 124.7(11) . . ?
N5 C1 C2 125.0(11) . . ?
C7 N1 N2 104.8(11) . . ?
N4 N2 N1 109.7(10) . . ?
N4 N2 Ag2 125.4(8) . . ?
N1 N2 Ag2 124.5(9) . . ?
N4 N3 C7 103.4(11) . . ?
N2 N4 N3 109.8(10) . . ?
N2 N4 Ag1 121.1(8) . . ?
N3 N4 Ag1 129.1(9) . . ?
N13 N5 C1 104.5(10) . . ?
N13 N5 Ag1 117.4(8) . . ?
C1 N5 Ag1 136.1(8) . . ?
N12 N7 N13 107.3(10) . . ?
N12 N7 Ag1 127.4(8) . 4_556 ?
N13 N7 Ag1 124.0(8) . 4_556 ?
C5 N8 C4 118.8(15) . . ?
N7 N12 C1 106.9(10) . . ?
N7 N12 Ag2 119.5(8) . 1_565 ?
C1 N12 Ag2 132.9(8) . 1_565 ?
N5 N13 N7 111.0(10) . . ?
N5 N13 Ag2 129.8(8) . 4_556 ?
N7 N13 Ag2 119.2(7) . 4_556 ?
C10 N21 C11 122.8(12) . . ?
P1 O1 O2 61.2(12) . . ?
P1 O1 O4 58.5(9) . . ?
O2 O1 O4 99.7(15) . . ?
P1 O1 O4 57.6(10) . 2_556 ?
O2 O1 O4 100.2(15) . 2_556 ?
O4 O1 O4 88.0(12) . 2_556 ?
P1 O1 Mo6 133.3(15) . . ?
O2 O1 Mo6 72.1(12) . . ?
O4 O1 Mo6 135.8(12) . . ?
O4 O1 Mo6 135.9(12) 2_556 . ?
O1 O2 P1 58.8(12) . . ?
O1 O2 O3 101.2(16) . 2_556 ?
P1 O2 O3 61.0(10) . 2_556 ?
O1 O2 Mo6 72.4(11) . . ?
P1 O2 Mo6 131.2(12) . . ?
O3 O2 Mo6 136.1(11) 2_556 . ?
O1 O2 Mo4 134.3(12) . 2_556 ?
P1 O2 Mo4 122.3(10) . 2_556 ?
O3 O2 Mo4 61.4(9) 2_556 2_556 ?
Mo6 O2 Mo4 91.5(6) . 2_556 ?
P1 O3 O2 49.8(9) . 2_556 ?
P1 O3 Mo4 124.6(11) . . ?
O2 O3 Mo4 74.9(10) 2_556 . ?
P1 O3 Mo3 122.8(10) . . ?
O2 O3 Mo3 141.9(13) 2_556 . ?
Mo4 O3 Mo3 99.9(9) . . ?
P1 O4 O1 49.9(9) . . ?
P1 O4 O1 49.3(8) . 2_556 ?
O1 O4 O1 88.7(12) . 2_556 ?
P1 O4 Mo5 126.3(9) . . ?
O1 O4 Mo5 76.4(9) . . ?
O1 O4 Mo5 142.4(12) 2_556 . ?
P1 O4 Mo2 123.8(9) . 2_556 ?
O1 O4 Mo2 140.7(12) . 2_556 ?
O1 O4 Mo2 74.5(9) 2_556 2_556 ?
Mo5 O4 Mo2 95.5(7) . 2_556 ?
P1 O4 Mo1 118.1(10) . 2_556 ?
O1 O4 Mo1 125.9(11) . 2_556 ?
O1 O4 Mo1 123.9(11) 2_556 2_556 ?
Mo5 O4 Mo1 92.1(5) . 2_556 ?
Mo2 O4 Mo1 92.3(6) 2_556 2_556 ?
Mo1 O5 Mo2 133.1(8) . . ?
Mo1 O6 Mo3 144.8(7) . . ?
Mo3 O7 Mo4 147.7(10) . . ?
Mo5 O8 Mo2 129.3(10) 2_556 . ?
Mo4 O9 Mo1 139.5(7) . . ?
Mo3 O10 Mo6 134.6(6) . . ?
Mo6 O11 Mo4 134.9(7) . 2_556 ?
Mo5 O12 Mo1 131.1(8) . 2_556 ?
Mo2 O13 Mo6 141.0(7) . . ?
Mo2 O14 Mo5 142.4(8) . . ?
Mo3 O15 Mo4 136.8(7) 2_556 . ?
Mo5 O16 Mo6 142.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.166
_refine_diff_density_min         -6.305
_refine_diff_density_rms         0.370




# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.500 124.9 51.4
2 0.500 0.000 1.000 124.9 49.2
3 0.000 0.500 0.500 124.9 51.4
4 1.000 0.500 1.000 124.9 49.2
_platon_squeeze_details          
;
;









