# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 914133'
#TrackingRef 'Mat_dep.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H144 Ag6 N6 O18 S6'
_chemical_formula_weight         2509.75
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'
S S 0.1246 0.1234 '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           Trigonal
_symmetry_space_group_name_H-M   R-3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a                   15.313(2)
_cell_length_b                   15.313(2)
_cell_length_c                   43.690(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8873(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       prism
_exptl_crystal_colour            'pale brown'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3852
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_process_details   'SADABS, Bruker'
_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            19621
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_av_sigmaI/netI    0.1575
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         28.07
_reflns_number_total             4765_reflns_number_gt
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         4765
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_restrained_S_all      0.743
_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 0.14067(3) 0.20635(4) 0.002336(11) 0.0795(2) Uani 1 1 d . . .
S1 S 0.17234(10) 0.14042(10) -0.04558(3) 0.0660(4) Uani 1 1 d . . .
O1 O 0.3126(3) 0.3304(3) -0.01010(11) 0.1025(15) Uani 1 1 d . . .
N1 N 0.5939(3) 0.5789(3) -0.04291(9) 0.0580(11) Uani 1 1 d . . .
H1A H 0.5404 0.5165 -0.0406 0.070 Uiso 1 1 calc R . .
H1B H 0.6140 0.6044 -0.0240 0.070 Uiso 1 1 calc R . .
C1 C 0.3495(5) 0.3281(5) -0.03495(16) 0.0689(16) Uani 1 1 d . . .
O2 O 0.4354(4) 0.3912(3) -0.04264(11) 0.1092(16) Uani 1 1 d . . .
C2 C 0.2852(4) 0.2453(3) -0.05833(14) 0.0571(14) Uani 1 1 d . . .
O3 O 0.2032(10) 0.0503(11) -0.19827(18) 0.287(6) Uani 1 1 d . . .
C3 C 0.3166(4) 0.2582(4) -0.08723(15) 0.0740(16) Uani 1 1 d . . .
H3 H 0.3755 0.3194 -0.0905 0.089 Uiso 1 1 calc R . .
C4 C 0.2795(5) 0.1984(6) -0.11460(14) 0.0868(19) Uani 1 1 d . . .
C5 C 0.2021(6) 0.1021(7) -0.11656(15) 0.102(2) Uani 1 1 d . . .
H5 H 0.1657 0.0701 -0.0990 0.122 Uiso 1 1 calc R . .
C6 C 0.1760(7) 0.0506(7) -0.1441(2) 0.148(3) Uani 1 1 d . . .
H6 H 0.1236 -0.0159 -0.1449 0.178 Uiso 1 1 calc R . .
C7 C 0.2267(12) 0.0971(13) -0.1698(3) 0.181(5) Uani 1 1 d . . .
C8 C 0.3058(12) 0.1907(14) -0.1676(3) 0.236(7) Uani 1 1 d . . .
H8 H 0.3442 0.2215 -0.1849 0.283 Uiso 1 1 calc R . .
C9 C 0.3308(7) 0.2407(8) -0.1412(2) 0.158(4) Uani 1 1 d . . .
H9 H 0.3849 0.3064 -0.1408 0.189 Uiso 1 1 calc R . .
C10 C 0.1397(16) -0.0453(15) -0.2017(4) 0.383(15) Uani 1 1 d . . .
H10A H 0.1353 -0.0628 -0.2229 0.574 Uiso 1 1 calc R . .
H10B H 0.0745 -0.0601 -0.1944 0.574 Uiso 1 1 calc R . .
H10C H 0.1623 -0.0836 -0.1901 0.574 Uiso 1 1 calc R . .
C21 C 0.5583(5) 0.6408(5) -0.05854(16) 0.092(2) Uani 1 1 d . . .
H21 H 0.5362 0.6139 -0.0792 0.110 Uiso 1 1 calc R . .
C22 C 0.6447(5) 0.7510(5) -0.0613(2) 0.153(4) Uani 1 1 d . . .
H22A H 0.6728 0.7759 -0.0414 0.230 Uiso 1 1 calc R . .
H22B H 0.6188 0.7917 -0.0696 0.230 Uiso 1 1 calc R . .
H22C H 0.6961 0.7541 -0.0746 0.230 Uiso 1 1 calc R . .
C23 C 0.4687(6) 0.6313(6) -0.0412(2) 0.140(3) Uani 1 1 d . . .
H23A H 0.4118 0.5650 -0.0442 0.210 Uiso 1 1 calc R . .
H23B H 0.4527 0.6807 -0.0486 0.210 Uiso 1 1 calc R . .
H23C H 0.4846 0.6422 -0.0198 0.210 Uiso 1 1 calc R . .
C24 C 0.6765(4) 0.5682(5) -0.05691(15) 0.0817(18) Uani 1 1 d . . .
H24 H 0.7370 0.6349 -0.0583 0.098 Uiso 1 1 calc R . .
C25 C 0.6982(5) 0.5021(5) -0.03614(18) 0.113(2) Uani 1 1 d . . .
H25A H 0.7123 0.5299 -0.0159 0.170 Uiso 1 1 calc R . .
H25B H 0.7555 0.4992 -0.0438 0.170 Uiso 1 1 calc R . .
H25C H 0.6406 0.4354 -0.0356 0.170 Uiso 1 1 calc R . .
C26 C 0.6471(5) 0.5227(7) -0.08908(18) 0.148(3) Uani 1 1 d . . .
H26A H 0.5884 0.4569 -0.0878 0.222 Uiso 1 1 calc R . .
H26B H 0.7018 0.5175 -0.0978 0.222 Uiso 1 1 calc R . .
H26C H 0.6327 0.5653 -0.1017 0.222 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0778(4) 0.1068(4) 0.0748(3) -0.0094(3) -0.0042(3) 0.0617(3)
S1 0.0581(9) 0.0608(9) 0.0573(9) -0.0096(7) -0.0073(7) 0.0133(8)
O1 0.063(3) 0.107(3) 0.101(4) -0.048(3) -0.018(3) 0.015(2)
N1 0.052(3) 0.055(3) 0.056(3) -0.004(2) -0.011(2) 0.019(2)
C1 0.061(4) 0.065(4) 0.080(5) -0.009(4) -0.012(4) 0.030(4)
O2 0.077(3) 0.062(3) 0.138(4) -0.011(3) 0.002(3) -0.003(3)
C2 0.054(3) 0.045(3) 0.077(4) -0.004(3) -0.012(3) 0.027(3)
O3 0.352(14) 0.411(17) 0.086(6) -0.085(9) -0.008(7) 0.183(13)
C3 0.068(4) 0.074(4) 0.071(5) 0.017(4) 0.007(4) 0.029(3)
C4 0.088(5) 0.115(6) 0.049(5) -0.001(4) -0.003(4) 0.045(5)
C5 0.116(6) 0.127(6) 0.059(5) -0.020(4) -0.010(4) 0.058(5)
C6 0.153(8) 0.172(8) 0.102(7) -0.065(7) -0.025(6) 0.067(7)
C7 0.202(13) 0.275(16) 0.062(7) -0.050(10) -0.009(9) 0.118(11)
C8 0.247(17) 0.306(19) 0.074(9) 0.007(11) 0.029(10) 0.078(13)
C9 0.172(9) 0.193(9) 0.059(6) 0.011(6) 0.017(6) 0.054(7)
C10 0.43(3) 0.40(3) 0.24(2) -0.21(2) -0.041(19) 0.14(3)
C21 0.089(5) 0.080(5) 0.100(5) 0.004(4) -0.030(4) 0.039(4)
C22 0.121(6) 0.074(5) 0.217(10) 0.041(6) -0.060(6) 0.014(5)
C23 0.120(6) 0.130(7) 0.204(9) -0.020(6) -0.013(7) 0.087(6)
C24 0.043(3) 0.087(4) 0.095(5) -0.014(4) 0.013(3) 0.017(3)
C25 0.092(5) 0.100(5) 0.173(8) -0.009(5) -0.011(5) 0.067(4)
C26 0.118(6) 0.208(9) 0.109(7) -0.063(6) -0.001(5) 0.074(6)
_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 S1 2.3973(15) 12 ?
Ag1 O1 2.415(4) . ?
Ag1 S1 2.4752(15) . ?
Ag1 Ag1 2.8036(6) 12 ?
Ag1 Ag1 2.8036(6) 11 ?
S1 C2 1.761(5) . ?
S1 Ag1 2.3973(15) 11 ?
O1 C1 1.232(6) . ?
N1 C21 1.476(7) . ?
N1 C24 1.486(6) . ?
C1 O2 1.227(6) . ?
C1 C2 1.541(7) . ?
C2 C3 1.331(7) . ?
O3 C10 1.298(19) . ?
O3 C7 1.389(13) . ?
C3 C4 1.439(8) . ?
C4 C5 1.356(8) . ?
C4 C9 1.371(9) . ?
C5 C6 1.386(9) . ?
C6 C7 1.348(13) . ?
C7 C8 1.339(15) . ?
C8 C9 1.330(14) . ?
C21 C23 1.511(9) . ?
C21 C22 1.543(8) . ?
C24 C25 1.515(8) . ?
C24 C26 1.533(9) . ?
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
S1 Ag1 O1 135.55(12) 12 . ?
S1 Ag1 S1 146.56(6) 12 . ?
O1 Ag1 S1 76.80(11) . . ?
S1 Ag1 Ag1 56.19(4) 12 12 ?
O1 Ag1 Ag1 148.83(12) . 12 ?
S1 Ag1 Ag1 101.98(4) . 12 ?
S1 Ag1 Ag1 111.57(4) 12 11 ?
O1 Ag1 Ag1 85.36(12) . 11 ?
S1 Ag1 Ag1 53.58(4) . 11 ?
Ag1 Ag1 Ag1 119.475(5) 12 11 ?
C2 S1 Ag1 109.64(18) . 11 ?
C2 S1 Ag1 101.47(19) . . ?
Ag1 S1 Ag1 70.23(4) 11 . ?
C1 O1 Ag1 120.7(4) . . ?
C21 N1 C24 119.2(5) . . ?
O2 C1 O1 123.1(6) . . ?
O2 C1 C2 117.3(6) . . ?
O1 C1 C2 119.6(6) . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 S1 123.6(4) . . ?
C1 C2 S1 118.2(5) . . ?
C10 O3 C7 122.6(15) . . ?
C2 C3 C4 134.0(6) . . ?
C5 C4 C9 116.3(7) . . ?
C5 C4 C3 126.6(6) . . ?
C9 C4 C3 116.9(8) . . ?
C4 C5 C6 121.4(8) . . ?
C7 C6 C5 119.8(10) . . ?
C6 C7 C8 118.5(11) . . ?
C6 C7 O3 122.7(14) . . ?
C8 C7 O3 118.7(15) . . ?
C7 C8 C9 121.8(13) . . ?
C8 C9 C4 122.0(10) . . ?
N1 C21 C23 108.4(5) . . ?
N1 C21 C22 110.5(5) . . ?
C23 C21 C22 112.6(6) . . ?
N1 C24 C25 108.1(5) . . ?
N1 C24 C26 110.8(5) . . ?
C25 C24 C26 111.0(6) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O1 0.90 1.83 2.712(6) 165.1 10_665
N1 H1A O2 0.90 1.79 2.679(6) 170.8 .
_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.07
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.077