# Electronic Supplementary Material (ESI) for Nanoscale.
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 1004246'
_audit_update_record             
;
2014-05-20 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H72 Ag12 F18 N6 O12 S6'
_chemical_formula_weight         3258.34

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'
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-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                   23.9571(6)
_cell_length_b                   23.9571(6)
_cell_length_c                   16.5415(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8221.9(5)
_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       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4716
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_T_max  0.7105
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5037
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3212
_reflns_number_gt                2476
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0963P)²+0.0000P] 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         3212
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.005

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 0.90902(2) 1.05082(2) -0.00135(3) 0.0483(2) Uani 1 1 d . . .
Ag2 Ag 0.89517(3) 0.98582(3) -0.16996(4) 0.0631(3) Uani 1 1 d . . .
C1 C 0.8155(3) 0.9749(4) 0.1645(4) 0.0503(17) Uani 1 1 d . . .
H1A H 0.8240 1.0162 0.1857 0.060 Uiso 1 1 calc R . .
H1B H 0.7840 0.9627 0.1214 0.060 Uiso 1 1 calc R . .
C2 C 0.7885(3) 0.9252(3) 0.2304(4) 0.0481(17) Uani 1 1 d . . .
C3 C 0.7483(4) 0.8592(4) 0.2109(5) 0.059(2) Uani 1 1 d . . .
H3 H 0.7389 0.8467 0.1571 0.071 Uiso 1 1 calc R . .
C4 C 0.7230(4) 0.8135(4) 0.2709(7) 0.078(3) Uani 1 1 d . . .
H4 H 0.6958 0.7706 0.2569 0.093 Uiso 1 1 calc R . .
C5 C 0.7368(4) 0.8294(4) 0.3505(5) 0.066(2) Uani 1 1 d . . .
C6 C 0.7114(6) 0.7817(6) 0.4074(8) 0.097(4) Uani 1 1 d . . .
H6 H 0.6839 0.7391 0.3926 0.116 Uiso 1 1 calc R . .
C7 C 0.7273(8) 0.7983(8) 0.4865(11) 0.136(7) Uani 1 1 d . . .
H7 H 0.7099 0.7661 0.5255 0.163 Uiso 1 1 calc R . .
C8 C 0.7689(9) 0.8621(9) 0.5113(7) 0.133(6) Uani 1 1 d . . .
H8 H 0.7796 0.8716 0.5656 0.160 Uiso 1 1 calc R . .
C9 C 0.7942(6) 0.9115(6) 0.4529(6) 0.102(4) Uani 1 1 d . . .
H9 H 0.8217 0.9541 0.4680 0.122 Uiso 1 1 calc R . .
C10 C 0.7770(4) 0.8953(5) 0.3716(5) 0.068(2) Uani 1 1 d . . .
C11 C 0.8014(4) 0.9418(4) 0.3106(5) 0.059(2) Uani 1 1 d . . .
H11 H 0.8271 0.9850 0.3245 0.071 Uiso 1 1 calc R . .
C12 C 0.9517(4) 1.1942(3) 0.0534(4) 0.0487(17) Uani 1 1 d . . .
C13 C 0.9409(4) 1.2503(4) 0.0756(6) 0.066(2) Uani 1 1 d . . .
C14 C 0.7593(5) 0.9284(4) -0.2807(5) 0.065(2) Uani 1 1 d . . .
C15 C 0.6989(4) 0.9107(5) -0.3182(6) 0.084(3) Uani 1 1 d . . .
H15A H 0.6787 0.9312 -0.2904 0.125 Uiso 1 1 calc R . .
H15B H 0.6713 0.8648 -0.3157 0.125 Uiso 1 1 calc R . .
H15C H 0.7059 0.9243 -0.3737 0.125 Uiso 1 1 calc R . .
F1 F 0.9845(3) 1.2922(2) 0.1276(3) 0.0874(16) Uani 1 1 d . . .
F2 F 0.8850(3) 1.2304(3) 0.1130(5) 0.137(3) Uani 1 1 d . . .
F3 F 0.9414(4) 1.2829(3) 0.0145(4) 0.143(3) Uani 1 1 d . . .
N1 N 0.8069(4) 0.9435(3) -0.2518(4) 0.0703(19) Uani 1 1 d . . .
O1 O 0.9039(3) 1.1437(3) 0.0391(4) 0.0798(19) Uani 1 1 d . . .
O2 O 1.0094(3) 1.2110(3) 0.0484(4) 0.0745(17) Uani 1 1 d . . .
S1 S 0.89027(8) 0.98280(8) 0.12357(10) 0.0405(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.386(5) . ?
Ag1 O2 2.446(5) 12_655 ?
Ag1 S1 2.5289(17) . ?
Ag1 S1 2.5384(17) 11_565 ?
Ag1 Ag1 2.9814(6) 12_655 ?
Ag1 Ag1 2.9814(6) 11_565 ?
Ag1 Ag2 3.1300(9) . ?
Ag1 Ag2 3.2513(9) 11_565 ?
Ag2 N1 2.277(7) . ?
Ag2 S1 2.4827(17) 11_565 ?
Ag2 S1 2.5673(17) 12_655 ?
Ag2 Ag1 3.2513(9) 12_655 ?
C1 C2 1.502(10) . ?
C1 S1 1.834(6) . ?
C2 C11 1.375(10) . ?
C2 C3 1.418(10) . ?
C3 C4 1.373(13) . ?
C4 C5 1.365(13) . ?
C5 C6 1.365(12) . ?
C5 C10 1.422(13) . ?
C6 C7 1.37(2) . ?
C7 C8 1.41(2) . ?
C8 C9 1.409(17) . ?
C9 C10 1.404(13) . ?
C10 C11 1.397(11) . ?
C12 O1 1.203(8) . ?
C12 O2 1.234(9) . ?
C12 C13 1.536(10) . ?
C13 F3 1.274(10) . ?
C13 F2 1.328(10) . ?
C13 F1 1.338(9) . ?
C14 N1 1.116(10) . ?
C14 C15 1.432(12) . ?
O2 Ag1 2.446(5) 11_565 ?
S1 Ag2 2.4827(17) 12_655 ?
S1 Ag1 2.5384(17) 12_655 ?
S1 Ag2 2.5673(17) 11_565 ?

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 Ag1 O2 85.2(2) . 12_655 ?
O1 Ag1 S1 107.27(18) . . ?
O2 Ag1 S1 101.03(14) 12_655 . ?
O1 Ag1 S1 101.93(16) . 11_565 ?
O2 Ag1 S1 107.83(15) 12_655 11_565 ?
S1 Ag1 S1 140.24(7) . 11_565 ?
O1 Ag1 Ag1 151.25(14) . 12_655 ?
O2 Ag1 Ag1 78.48(14) 12_655 12_655 ?
S1 Ag1 Ag1 54.11(4) . 12_655 ?
S1 Ag1 Ag1 105.53(4) 11_565 12_655 ?
O1 Ag1 Ag1 83.41(13) . 11_565 ?
O2 Ag1 Ag1 155.31(13) 12_655 11_565 ?
S1 Ag1 Ag1 103.25(4) . 11_565 ?
S1 Ag1 Ag1 53.81(4) 11_565 11_565 ?
Ag1 Ag1 Ag1 119.978(1) 12_655 11_565 ?
O1 Ag1 Ag2 132.21(18) . . ?
O2 Ag1 Ag2 71.99(16) 12_655 . ?
S1 Ag1 Ag2 117.84(4) . . ?
S1 Ag1 Ag2 50.65(4) 11_565 . ?
Ag1 Ag1 Ag2 64.23(2) 12_655 . ?
Ag1 Ag1 Ag2 100.12(2) 11_565 . ?
O1 Ag1 Ag2 76.56(17) . 11_565 ?
O2 Ag1 Ag2 137.37(16) 12_655 11_565 ?
S1 Ag1 Ag2 50.88(4) . 11_565 ?
S1 Ag1 Ag2 113.46(4) 11_565 11_565 ?
Ag1 Ag1 Ag2 99.80(2) 12_655 11_565 ?
Ag1 Ag1 Ag2 60.10(2) 11_565 11_565 ?
Ag2 Ag1 Ag2 145.73(3) . 11_565 ?
N1 Ag2 S1 139.53(17) . 11_565 ?
N1 Ag2 S1 106.02(17) . 12_655 ?
S1 Ag2 S1 114.25(7) 11_565 12_655 ?
N1 Ag2 Ag1 126.5(2) . . ?
S1 Ag2 Ag1 52.24(4) 11_565 . ?
S1 Ag2 Ag1 98.42(4) 12_655 . ?
N1 Ag2 Ag1 109.67(19) . 12_655 ?
S1 Ag2 Ag1 99.45(4) 11_565 12_655 ?
S1 Ag2 Ag1 49.84(4) 12_655 12_655 ?
Ag1 Ag2 Ag1 55.669(14) . 12_655 ?
C2 C1 S1 111.2(5) . . ?
C11 C2 C3 118.1(7) . . ?
C11 C2 C1 121.8(7) . . ?
C3 C2 C1 120.1(7) . . ?
C4 C3 C2 120.5(8) . . ?
C3 C4 C5 121.8(8) . . ?
C6 C5 C4 119.2(10) . . ?
C6 C5 C10 122.1(10) . . ?
C4 C5 C10 118.7(8) . . ?
C7 C6 C5 118.3(12) . . ?
C6 C7 C8 122.7(12) . . ?
C9 C8 C7 119.1(12) . . ?
C8 C9 C10 118.8(12) . . ?
C11 C10 C9 121.5(9) . . ?
C11 C10 C5 119.4(8) . . ?
C9 C10 C5 119.0(9) . . ?
C2 C11 C10 121.5(8) . . ?
O1 C12 O2 131.7(7) . . ?
O1 C12 C13 115.6(7) . . ?
O2 C12 C13 112.5(7) . . ?
F3 C13 F2 106.8(8) . . ?
F3 C13 F1 106.6(7) . . ?
F2 C13 F1 103.7(7) . . ?
F3 C13 C12 113.2(7) . . ?
F2 C13 C12 112.3(7) . . ?
F1 C13 C12 113.6(7) . . ?
N1 C14 C15 178.5(9) . . ?
C14 N1 Ag2 165.7(8) . . ?
C12 O1 Ag1 121.6(5) . . ?
C12 O2 Ag1 124.6(5) . 11_565 ?
C1 S1 Ag2 112.5(2) . 12_655 ?
C1 S1 Ag1 102.6(2) . . ?
Ag2 S1 Ag1 138.50(7) 12_655 . ?
C1 S1 Ag1 106.4(3) . 12_655 ?
Ag2 S1 Ag1 77.11(5) 12_655 12_655 ?
Ag1 S1 Ag1 72.08(5) . 12_655 ?
C1 S1 Ag2 109.1(3) . 11_565 ?
Ag2 S1 Ag2 108.08(7) 12_655 11_565 ?
Ag1 S1 Ag2 79.28(5) . 11_565 ?
Ag1 S1 Ag2 138.25(7) 12_655 11_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.241
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.131
