# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1434784'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Ag9 Mo12 N16 O41 P'
_chemical_formula_weight         3393.71

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'
Ag Ag -0.8971 1.1015 '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           Tetragonal
_symmetry_space_group_name_H-M   I4/mcm

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

_cell_length_a                   18.0182(7)
_cell_length_b                   18.0182(7)
_cell_length_c                   19.6454(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6378.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1608
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6296
_exptl_absorpt_coefficient_mu    5.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5357
_exptl_absorpt_correction_T_max  0.7848
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18257
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1972
_reflns_number_gt                1608
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0660P)²+297.0097P] 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         1972
_refine_ls_number_parameters     142
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      1.012
_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 0.32491(6) 0.41029(7) 0.5000 0.0443(4) Uani 1 2 d S . .
Mo2 Mo 0.45649(5) 0.36731(5) 0.37307(5) 0.0426(3) Uani 1 1 d . . .
Ag1 Ag 0.5000 0.5000 0.2500 0.0727(9) Uani 1 8 d S . .
Ag2 Ag 0.5000 0.15910(8) 0.2500 0.0929(7) Uani 1 2 d S . .
Ag3 Ag 0.79105(14) 0.29105(14) 0.3750(2) 0.0742(10) Uani 0.60 2 d SPU A 1
Ag4 Ag 0.76794(16) 0.26794(16) 0.3940(3) 0.0565(11) Uani 0.40 2 d SPU A 2
P1 P 0.5000 0.5000 0.5000 0.0194(10) Uani 1 8 d S . .
O1 O 0.2438(7) 0.3706(7) 0.5000 0.065(3) Uani 1 2 d SU . .
O2 O 0.4377(6) 0.3045(5) 0.3145(5) 0.069(3) Uani 1 1 d . . .
O3 O 0.3767(6) 0.3543(5) 0.4337(5) 0.079(3) Uani 1 1 d . . .
O4 O 0.5469(5) 0.4093(6) 0.3394(5) 0.080(3) Uani 1 1 d . . .
O5 O 0.4374(6) 0.4670(6) 0.4553(6) 0.026(2) Uani 0.50 1 d P . .
O6 O 0.5159(5) 0.3118(6) 0.4333(5) 0.082(3) Uani 1 1 d . . .
O7 O 0.5000 0.0000 0.2500 0.123 Uiso 1 8 d S . .
N1 N 0.7098(7) 0.2098(7) 0.3326(7) 0.060(4) Uani 1 2 d S . .
N2 N 0.6107(5) 0.1640(5) 0.2843(7) 0.065(3) Uani 1 1 d . . .
N3 N 0.8604(11) 0.3604(11) 0.4139(14) 0.115(7) Uani 1 2 d SU . .
C1 C 0.9721(11) 0.4721(11) 0.4153(13) 0.095(7) Uani 1 2 d SU . .
C2 C 0.8961(12) 0.4882(14) 0.4185(11) 0.122(7) Uani 1 1 d U . .
H2 H 0.8801 0.5368 0.4243 0.122 Uiso 1 1 calc R A .
C3 C 0.8465(14) 0.4328(14) 0.4131(13) 0.130(8) Uani 1 1 d U A .
H3 H 0.7970 0.4467 0.4082 0.130 Uiso 1 1 calc R . .
C4 C 0.6403(7) 0.2211(7) 0.3128(7) 0.064(3) Uani 1 1 d . A .
H4 H 0.6155 0.2658 0.3190 0.064 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
Mo1 O1 1.627(11) . ?
Mo1 O6 1.882(9) 19_566 ?
Mo1 O6 1.882(9) 4_565 ?
Mo1 O3 1.893(8) . ?
Mo1 O3 1.893(8) 18_556 ?
Mo1 O5 2.434(11) 18_556 ?
Mo1 O5 2.434(11) . ?
Mo2 O2 1.649(8) . ?
Mo2 O6 1.883(9) . ?
Mo2 O3 1.883(9) . ?
Mo2 O4 1.884(9) 4_565 ?
Mo2 O4 1.915(9) . ?
Mo2 O5 2.440(11) . ?
Mo2 O5 2.470(11) 3_655 ?
Ag1 O4 2.543(9) 5_655 ?
Ag1 O4 2.543(9) 7 ?
Ag1 O4 2.543(9) 3_655 ?
Ag1 O4 2.543(9) 4_565 ?
Ag1 O4 2.543(9) 2_665 ?
Ag1 O4 2.543(9) . ?
Ag1 O4 2.543(9) 8_665 ?
Ag1 O4 2.543(9) 6_565 ?
Ag2 N2 2.107(11) 5_655 ?
Ag2 N2 2.107(11) . ?
Ag3 N3 1.92(3) . ?
Ag3 N1 2.233(18) . ?
Ag4 N1 1.912(17) . ?
Ag4 N3 2.39(3) . ?
P1 O5 1.549(11) 19_566 ?
P1 O5 1.549(11) . ?
P1 O5 1.549(11) 4_565 ?
P1 O5 1.549(11) 18_556 ?
P1 O5 1.549(11) 17_666 ?
P1 O5 1.549(11) 3_655 ?
P1 O5 1.549(11) 20_656 ?
P1 O5 1.549(11) 2_665 ?
O4 Mo2 1.884(9) 3_655 ?
O5 O5 1.76(2) 18_556 ?
O5 O5 1.804(15) 4_565 ?
O5 O5 1.804(15) 3_655 ?
O5 Mo2 2.470(11) 4_565 ?
O6 Mo1 1.882(9) 3_655 ?
N1 C4 1.326(16) 32_545 ?
N1 C4 1.326(16) . ?
N2 C4 1.287(17) . ?
N2 N2 1.358(18) 32_545 ?
N3 C3 1.33(3) 32_545 ?
N3 C3 1.33(3) . ?
C1 C2 1.40(2) 32_545 ?
C1 C2 1.40(2) . ?
C1 C1 1.42(5) 2_765 ?
C2 C3 1.34(3) . ?

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 Mo1 O6 101.4(5) . 19_566 ?
O1 Mo1 O6 101.4(5) . 4_565 ?
O6 Mo1 O6 88.3(6) 19_566 4_565 ?
O1 Mo1 O3 102.0(5) . . ?
O6 Mo1 O3 156.6(5) 19_566 . ?
O6 Mo1 O3 87.7(4) 4_565 . ?
O1 Mo1 O3 102.0(5) . 18_556 ?
O6 Mo1 O3 87.7(4) 19_566 18_556 ?
O6 Mo1 O3 156.6(5) 4_565 18_556 ?
O3 Mo1 O3 86.9(6) . 18_556 ?
O1 Mo1 O5 158.8(3) . 18_556 ?
O6 Mo1 O5 63.6(4) 19_566 18_556 ?
O6 Mo1 O5 93.4(5) 4_565 18_556 ?
O3 Mo1 O5 93.6(5) . 18_556 ?
O3 Mo1 O5 64.2(4) 18_556 18_556 ?
O1 Mo1 O5 158.8(3) . . ?
O6 Mo1 O5 93.4(5) 19_566 . ?
O6 Mo1 O5 63.6(4) 4_565 . ?
O3 Mo1 O5 64.2(4) . . ?
O3 Mo1 O5 93.6(5) 18_556 . ?
O5 Mo1 O5 42.4(6) 18_556 . ?
O2 Mo2 O6 101.0(5) . . ?
O2 Mo2 O3 101.5(5) . . ?
O6 Mo2 O3 88.3(4) . . ?
O2 Mo2 O4 103.0(5) . 4_565 ?
O6 Mo2 O4 155.9(5) . 4_565 ?
O3 Mo2 O4 88.9(4) . 4_565 ?
O2 Mo2 O4 101.8(5) . . ?
O6 Mo2 O4 86.7(4) . . ?
O3 Mo2 O4 156.7(5) . . ?
O4 Mo2 O4 86.5(6) 4_565 . ?
O2 Mo2 O5 159.7(4) . . ?
O6 Mo2 O5 93.2(5) . . ?
O3 Mo2 O5 64.2(4) . . ?
O4 Mo2 O5 64.2(4) 4_565 . ?
O4 Mo2 O5 93.3(4) . . ?
O2 Mo2 O5 157.2(4) . 3_655 ?
O6 Mo2 O5 62.8(4) . 3_655 ?
O3 Mo2 O5 94.4(4) . 3_655 ?
O4 Mo2 O5 93.6(5) 4_565 3_655 ?
O4 Mo2 O5 63.2(4) . 3_655 ?
O5 Mo2 O5 43.1(4) . 3_655 ?
O4 Ag1 O4 61.5(3) 5_655 7 ?
O4 Ag1 O4 154.7(4) 5_655 3_655 ?
O4 Ag1 O4 141.2(4) 7 3_655 ?
O4 Ag1 O4 92.8(5) 5_655 4_565 ?
O4 Ag1 O4 100.0(5) 7 4_565 ?
O4 Ag1 O4 92.7(6) 3_655 4_565 ?
O4 Ag1 O4 141.2(4) 5_655 2_665 ?
O4 Ag1 O4 92.8(5) 7 2_665 ?
O4 Ag1 O4 61.5(3) 3_655 2_665 ?
O4 Ag1 O4 61.5(3) 4_565 2_665 ?
O4 Ag1 O4 100.0(5) 5_655 . ?
O4 Ag1 O4 154.7(4) 7 . ?
O4 Ag1 O4 61.5(3) 3_655 . ?
O4 Ag1 O4 61.5(3) 4_565 . ?
O4 Ag1 O4 92.7(6) 2_665 . ?
O4 Ag1 O4 61.5(3) 5_655 8_665 ?
O4 Ag1 O4 92.7(6) 7 8_665 ?
O4 Ag1 O4 100.0(5) 3_655 8_665 ?
O4 Ag1 O4 141.2(4) 4_565 8_665 ?
O4 Ag1 O4 154.7(4) 2_665 8_665 ?
O4 Ag1 O4 92.8(5) . 8_665 ?
O4 Ag1 O4 92.7(6) 5_655 6_565 ?
O4 Ag1 O4 61.5(3) 7 6_565 ?
O4 Ag1 O4 92.8(5) 3_655 6_565 ?
O4 Ag1 O4 154.7(4) 4_565 6_565 ?
O4 Ag1 O4 100.0(5) 2_665 6_565 ?
O4 Ag1 O4 141.2(4) . 6_565 ?
O4 Ag1 O4 61.5(3) 8_665 6_565 ?
N2 Ag2 N2 175.2(5) 5_655 . ?
N3 Ag3 N1 178.5(10) . . ?
N1 Ag4 N3 150.3(9) . . ?
O5 P1 O5 108.8(4) 19_566 . ?
O5 P1 O5 69.1(9) 19_566 4_565 ?
O5 P1 O5 71.2(4) . 4_565 ?
O5 P1 O5 71.2(4) 19_566 18_556 ?
O5 P1 O5 69.1(9) . 18_556 ?
O5 P1 O5 108.8(4) 4_565 18_556 ?
O5 P1 O5 71.2(4) 19_566 17_666 ?
O5 P1 O5 180.000(2) . 17_666 ?
O5 P1 O5 108.8(4) 4_565 17_666 ?
O5 P1 O5 110.9(9) 18_556 17_666 ?
O5 P1 O5 180.0(7) 19_566 3_655 ?
O5 P1 O5 71.2(4) . 3_655 ?
O5 P1 O5 110.9(9) 4_565 3_655 ?
O5 P1 O5 108.8(4) 18_556 3_655 ?
O5 P1 O5 108.8(4) 17_666 3_655 ?
O5 P1 O5 110.9(9) 19_566 20_656 ?
O5 P1 O5 108.8(4) . 20_656 ?
O5 P1 O5 180.0(7) 4_565 20_656 ?
O5 P1 O5 71.2(4) 18_556 20_656 ?
O5 P1 O5 71.2(4) 17_666 20_656 ?
O5 P1 O5 69.1(9) 3_655 20_656 ?
O5 P1 O5 108.8(4) 19_566 2_665 ?
O5 P1 O5 110.9(9) . 2_665 ?
O5 P1 O5 71.2(4) 4_565 2_665 ?
O5 P1 O5 180.000(2) 18_556 2_665 ?
O5 P1 O5 69.1(9) 17_666 2_665 ?
O5 P1 O5 71.2(4) 3_655 2_665 ?
O5 P1 O5 108.8(4) 20_656 2_665 ?
Mo2 O3 Mo1 138.2(6) . . ?
Mo2 O4 Mo2 139.0(6) 3_655 . ?
Mo2 O4 Ag1 103.0(4) 3_655 . ?
Mo2 O4 Ag1 102.1(4) . . ?
P1 O5 O5 55.4(4) . 18_556 ?
P1 O5 O5 54.4(2) . 4_565 ?
O5 O5 O5 90.000(2) 18_556 4_565 ?
P1 O5 O5 54.4(2) . 3_655 ?
O5 O5 O5 90.000(2) 18_556 3_655 ?
O5 O5 O5 90.000(5) 4_565 3_655 ?
P1 O5 Mo1 124.2(7) . . ?
O5 O5 Mo1 68.8(3) 18_556 . ?
O5 O5 Mo1 130.4(6) 4_565 . ?
O5 O5 Mo1 132.1(6) 3_655 . ?
P1 O5 Mo2 123.7(6) . . ?
O5 O5 Mo2 131.4(3) 18_556 . ?
O5 O5 Mo2 131.4(3) 4_565 . ?
O5 O5 Mo2 69.3(5) 3_655 . ?
Mo1 O5 Mo2 92.7(3) . . ?
P1 O5 Mo2 122.0(5) . 4_565 ?
O5 O5 Mo2 130.8(3) 18_556 4_565 ?
O5 O5 Mo2 67.6(5) 4_565 4_565 ?
O5 O5 Mo2 130.8(3) 3_655 4_565 ?
Mo1 O5 Mo2 92.6(3) . 4_565 ?
Mo2 O5 Mo2 92.9(4) . 4_565 ?
Mo2 O6 Mo1 140.6(6) . 3_655 ?
C4 N1 C4 101.8(17) 32_545 . ?
C4 N1 Ag4 128.2(8) 32_545 . ?
C4 N1 Ag4 128.2(8) . . ?
C4 N1 Ag3 128.9(9) 32_545 . ?
C4 N1 Ag3 128.9(9) . . ?
Ag4 N1 Ag3 17.2(2) . . ?
C4 N2 N2 105.8(7) . 32_545 ?
C4 N2 Ag2 124.4(8) . . ?
N2 N2 Ag2 129.8(3) 32_545 . ?
C3 N3 C3 112(3) 32_545 . ?
C3 N3 Ag3 120.7(16) 32_545 . ?
C3 N3 Ag3 120.7(16) . . ?
C3 N3 Ag4 123.5(15) 32_545 . ?
C3 N3 Ag4 123.5(15) . . ?
Ag3 N3 Ag4 14.0(3) . . ?
C2 C1 C2 114(3) 32_545 . ?
C2 C1 C1 123.0(15) 32_545 2_765 ?
C2 C1 C1 123.0(15) . 2_765 ?
C3 C2 C1 120(2) . . ?
N3 C3 C2 127(2) . . ?
N2 C4 N1 113.3(12) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.504
_refine_diff_density_min         -2.417
_refine_diff_density_rms         0.202
