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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_compoud1
#TrackingRef 'compound 1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H84 Ag6 B6 Cl0 F24 N12 O24'
_chemical_formula_weight         2909.79

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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           tetragonal
_symmetry_space_group_name_H-M   P-421c

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

_cell_length_a                   22.7000(18)
_cell_length_b                   22.7000(18)
_cell_length_c                   24.198(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12469.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(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          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5760
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7432
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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            96947
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.46
_reflns_number_total             14131
_reflns_number_gt                13735
_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 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^)+(0.1042P)^2^+56.8704P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(3)
_refine_ls_number_reflns         14131
_refine_ls_number_parameters     742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1972
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_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 0.0000 0.5000 0.59747(4) 0.03628(17) Uani 1 2 d S . .
Ag2 Ag 0.21696(4) 0.07680(3) 0.24210(3) 0.0562(2) Uani 1 1 d . . .
Ag3 Ag 0.06762(2) 0.12205(3) 0.24056(2) 0.03760(14) Uani 1 1 d . . .
Ag4 Ag 0.0000 0.5000 -0.08902(5) 0.0614(3) Uani 1 2 d S . .
F1 F 0.3945(4) 0.1040(5) 0.5483(4) 0.120(4) Uani 1 1 d . . .
F2 F 0.4643(3) 0.0680(3) 0.4965(3) 0.0696(16) Uani 1 1 d . . .
F3 F 0.4065(4) 0.1399(4) 0.4639(5) 0.115(4) Uani 1 1 d . . .
F4 F 0.3698(2) 0.0492(2) 0.4744(3) 0.0517(12) Uani 1 1 d . . .
F5 F 0.2097(3) 0.2437(3) 0.3006(2) 0.0690(18) Uani 1 1 d . . .
F6 F 0.2209(3) 0.2857(3) 0.2171(3) 0.0684(17) Uani 1 1 d . . .
F7 F 0.2652(3) 0.1986(3) 0.2370(4) 0.080(2) Uani 1 1 d . . .
F8 F 0.1642(3) 0.2034(3) 0.2268(2) 0.0566(14) Uani 1 1 d . . .
F9 F 0.1464(3) -0.0529(4) 0.2280(4) 0.104(3) Uani 1 1 d . . .
F10 F 0.0774(7) 0.0068(4) 0.2519(5) 0.167(6) Uani 1 1 d . . .
F11 F 0.0916(4) -0.0641(4) 0.3039(3) 0.090(2) Uani 1 1 d . . .
F12 F 0.0558(3) -0.0818(4) 0.2192(3) 0.091(3) Uani 1 1 d . . .
O1 O 0.2377(2) 0.3007(2) -0.0466(2) 0.0376(12) Uani 1 1 d . . .
O2 O 0.1799(2) 0.24908(19) -0.10287(19) 0.0251(9) Uani 1 1 d . . .
O3 O 0.2299(2) 0.0921(2) -0.04366(19) 0.0262(9) Uani 1 1 d . . .
O4 O 0.2591(2) -0.0024(2) -0.0395(2) 0.0345(10) Uani 1 1 d . . .
O5 O 0.1136(2) 0.14330(19) -0.0495(2) 0.0262(9) Uani 1 1 d . . .
O6 O 0.1018(3) 0.0447(2) -0.0417(2) 0.0437(13) Uani 1 1 d . . .
O7 O 0.2292(3) -0.0049(2) 0.5226(2) 0.0479(14) Uani 1 1 d . . .
O8 O 0.2556(2) 0.0913(2) 0.5287(2) 0.0351(11) Uani 1 1 d . . .
O9 O 0.0435(2) 0.0881(2) 0.5317(2) 0.0326(10) Uani 1 1 d . . .
O10 O 0.1351(2) 0.1250(2) 0.5258(2) 0.0296(10) Uani 1 1 d . . .
O11 O 0.1768(2) 0.2398(2) 0.5955(2) 0.0302(10) Uani 1 1 d . . .
O12 O 0.2456(2) 0.3089(2) 0.5771(3) 0.0456(14) Uani 1 1 d . . .
N1 N 0.0687(4) 0.4358(3) -0.0913(3) 0.0480(17) Uani 1 1 d . . .
N2 N 0.2284(3) 0.0666(3) 0.1564(2) 0.0358(13) Uani 1 1 d . . .
N3 N 0.0728(3) 0.1165(3) 0.1524(2) 0.0323(12) Uani 1 1 d . . .
N4 N 0.2207(3) 0.0712(3) 0.3288(2) 0.0421(15) Uani 1 1 d . . .
N5 N 0.0701(3) 0.1243(3) 0.3299(2) 0.0337(12) Uani 1 1 d . . .
N6 N 0.0640(3) 0.4287(3) 0.6005(3) 0.0358(13) Uani 1 1 d . . .
C1 C 0.1118(5) 0.4380(4) -0.0532(4) 0.055(2) Uani 1 1 d . . .
H1 H 0.1124 0.4701 -0.0280 0.066 Uiso 1 1 calc R . .
C2 C 0.1551(4) 0.3959(3) -0.0491(3) 0.0421(18) Uani 1 1 d . . .
H2 H 0.1866 0.3998 -0.0235 0.051 Uiso 1 1 calc R . .
C3 C 0.1510(3) 0.3457(3) -0.0850(3) 0.0311(14) Uani 1 1 d . . .
C4 C 0.1081(3) 0.3440(3) -0.1234(3) 0.0374(16) Uani 1 1 d . . .
H4 H 0.1054 0.3117 -0.1482 0.045 Uiso 1 1 calc R . .
C5 C 0.0682(4) 0.3897(3) -0.1263(4) 0.0415(17) Uani 1 1 d . . .
H5 H 0.0390 0.3886 -0.1543 0.050 Uiso 1 1 calc R . .
C6 C 0.1951(3) 0.2976(3) -0.0756(3) 0.0280(13) Uani 1 1 d . . .
C7 C 0.2202(3) 0.2001(3) -0.0942(3) 0.0302(13) Uani 1 1 d . . .
H7A H 0.2259 0.1930 -0.0542 0.036 Uiso 1 1 calc R . .
H7B H 0.2590 0.2089 -0.1110 0.036 Uiso 1 1 calc R . .
C8 C 0.1928(3) 0.1457(3) -0.1217(3) 0.0293(13) Uani 1 1 d . . .
C9 C 0.1967(3) 0.1492(3) -0.1841(3) 0.0312(14) Uani 1 1 d . . .
H9A H 0.2381 0.1526 -0.1952 0.047 Uiso 1 1 calc R . .
H9B H 0.1748 0.1837 -0.1971 0.047 Uiso 1 1 calc R . .
H9C H 0.1797 0.1135 -0.2003 0.047 Uiso 1 1 calc R . .
C10 C 0.2275(3) 0.0910(3) -0.1032(3) 0.0287(13) Uani 1 1 d . . .
H10A H 0.2076 0.0547 -0.1160 0.034 Uiso 1 1 calc R . .
H10B H 0.2678 0.0918 -0.1188 0.034 Uiso 1 1 calc R . .
C11 C 0.2456(3) 0.0432(3) -0.0177(3) 0.0260(13) Uani 1 1 d . . .
C12 C 0.2431(3) 0.0517(3) 0.0431(3) 0.0251(12) Uani 1 1 d . . .
C13 C 0.2400(3) 0.1088(3) 0.0660(3) 0.0265(13) Uani 1 1 d . . .
H13 H 0.2432 0.1428 0.0433 0.032 Uiso 1 1 calc R . .
C14 C 0.2321(3) 0.1137(3) 0.1221(3) 0.0352(15) Uani 1 1 d . . .
H14 H 0.2291 0.1520 0.1376 0.042 Uiso 1 1 calc R . .
C15 C 0.2343(4) 0.0127(3) 0.1335(3) 0.0374(16) Uani 1 1 d . . .
H15 H 0.2335 -0.0208 0.1569 0.045 Uiso 1 1 calc R . .
C16 C 0.2414(3) 0.0046(3) 0.0777(3) 0.0338(14) Uani 1 1 d . . .
H16 H 0.2451 -0.0342 0.0633 0.041 Uiso 1 1 calc R . .
C17 C 0.1028(3) 0.0931(3) -0.0215(3) 0.0282(13) Uani 1 1 d . . .
C18 C 0.0921(3) 0.1036(3) 0.0385(3) 0.0272(13) Uani 1 1 d . . .
C19 C 0.0962(3) 0.1577(3) 0.0633(3) 0.0283(13) Uani 1 1 d . . .
H19 H 0.1054 0.1918 0.0423 0.034 Uiso 1 1 calc R . .
C20 C 0.0866(3) 0.1614(3) 0.1189(3) 0.0301(14) Uani 1 1 d . . .
H20 H 0.0902 0.1992 0.1354 0.036 Uiso 1 1 calc R . .
C21 C 0.0671(3) 0.0633(3) 0.1270(3) 0.0332(14) Uani 1 1 d . . .
H21 H 0.0556 0.0303 0.1486 0.040 Uiso 1 1 calc R . .
C22 C 0.0773(3) 0.0550(3) 0.0715(3) 0.0276(13) Uani 1 1 d . . .
H22 H 0.0743 0.0168 0.0558 0.033 Uiso 1 1 calc R . .
C23 C 0.1101(3) 0.1561(3) 0.3583(3) 0.0297(13) Uani 1 1 d . . .
H23 H 0.1357 0.1816 0.3385 0.036 Uiso 1 1 calc R . .
C24 C 0.0376(3) 0.0863(3) 0.3581(3) 0.0316(14) Uani 1 1 d . . .
H24 H 0.0103 0.0625 0.3384 0.038 Uiso 1 1 calc R . .
C25 C 0.0414(3) 0.0792(3) 0.4149(3) 0.0277(13) Uani 1 1 d . . .
H25 H 0.0177 0.0510 0.4335 0.033 Uiso 1 1 calc R . .
C26 C 0.1152(3) 0.1531(3) 0.4145(3) 0.0269(13) Uani 1 1 d . . .
H26 H 0.1424 0.1777 0.4334 0.032 Uiso 1 1 calc R . .
C27 C 0.0801(3) 0.1139(3) 0.4438(3) 0.0271(13) Uani 1 1 d . . .
C28 C 0.0843(3) 0.1075(3) 0.5056(3) 0.0275(13) Uani 1 1 d . . .
C29 C 0.1408(3) 0.1203(4) 0.5868(3) 0.0341(15) Uani 1 1 d . . .
H29A H 0.1122 0.1471 0.6047 0.041 Uiso 1 1 calc R . .
H29B H 0.1314 0.0795 0.5984 0.041 Uiso 1 1 calc R . .
C30 C 0.2016(3) 0.1356(3) 0.6051(3) 0.0310(14) Uani 1 1 d . . .
C31 C 0.2012(4) 0.1368(4) 0.6690(3) 0.0416(17) Uani 1 1 d . . .
H31A H 0.1765 0.1694 0.6818 0.062 Uiso 1 1 calc R . .
H31B H 0.2415 0.1422 0.6826 0.062 Uiso 1 1 calc R . .
H31C H 0.1854 0.0995 0.6830 0.062 Uiso 1 1 calc R . .
C32 C 0.2491(4) 0.0914(3) 0.5877(3) 0.0359(16) Uani 1 1 d . . .
H32A H 0.2871 0.1022 0.6051 0.043 Uiso 1 1 calc R . .
H32B H 0.2381 0.0515 0.6005 0.043 Uiso 1 1 calc R . .
C33 C 0.2410(3) 0.0423(3) 0.5012(3) 0.0270(13) Uani 1 1 d . . .
C34 C 0.2364(3) 0.0535(3) 0.4419(3) 0.0289(13) Uani 1 1 d . . .
C35 C 0.2637(4) 0.1000(3) 0.4155(3) 0.0354(15) Uani 1 1 d . . .
H35 H 0.2882 0.1261 0.4358 0.042 Uiso 1 1 calc R . .
C36 C 0.2553(4) 0.1085(4) 0.3584(3) 0.0427(18) Uani 1 1 d . . .
H36 H 0.2740 0.1407 0.3404 0.051 Uiso 1 1 calc R . .
C37 C 0.1969(4) 0.0259(4) 0.3546(3) 0.0436(18) Uani 1 1 d . . .
H37 H 0.1733 -0.0007 0.3339 0.052 Uiso 1 1 calc R . .
C38 C 0.2045(4) 0.0153(3) 0.4104(3) 0.0394(17) Uani 1 1 d . . .
H38 H 0.1875 -0.0188 0.4268 0.047 Uiso 1 1 calc R . .
C39 C 0.2209(3) 0.1963(3) 0.5840(3) 0.0286(13) Uani 1 1 d . . .
H39A H 0.2584 0.2077 0.6020 0.034 Uiso 1 1 calc R . .
H39B H 0.2279 0.1943 0.5436 0.034 Uiso 1 1 calc R . .
C40 C 0.1963(3) 0.2961(3) 0.5877(3) 0.0292(13) Uani 1 1 d . . .
C41 C 0.1497(3) 0.3399(3) 0.5967(3) 0.0309(14) Uani 1 1 d . . .
C42 C 0.1621(3) 0.3983(3) 0.5843(3) 0.0350(16) Uani 1 1 d . . .
H42 H 0.2011 0.4088 0.5741 0.042 Uiso 1 1 calc R . .
C43 C 0.1192(3) 0.4417(3) 0.5866(3) 0.0339(15) Uani 1 1 d . . .
H43 H 0.1294 0.4813 0.5781 0.041 Uiso 1 1 calc R . .
C44 C 0.0504(3) 0.3726(3) 0.6111(3) 0.0361(16) Uani 1 1 d . . .
H44 H 0.0107 0.3633 0.6200 0.043 Uiso 1 1 calc R . .
C45 C 0.0913(3) 0.3273(3) 0.6098(3) 0.0324(14) Uani 1 1 d . . .
H45 H 0.0796 0.2880 0.6178 0.039 Uiso 1 1 calc R . .
C46 C 0.1266(3) 0.1381(3) -0.1079(3) 0.0260(12) Uani 1 1 d . . .
H46A H 0.1038 0.1683 -0.1283 0.031 Uiso 1 1 calc R . .
H46B H 0.1134 0.0989 -0.1210 0.031 Uiso 1 1 calc R . .
B1 B 0.4100(5) 0.0947(5) 0.4942(6) 0.055(3) Uani 1 1 d . . .
B2 B 0.2142(4) 0.2330(4) 0.2446(4) 0.047(2) Uani 1 1 d . . .
B3 B 0.0937(4) -0.0481(3) 0.2498(4) 0.0360(17) Uani 1 1 d . . .

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 0.0305(3) 0.0317(4) 0.0466(4) 0.000 0.000 0.0047(3)
Ag2 0.0955(5) 0.0443(3) 0.0288(3) 0.0003(3) -0.0061(3) -0.0015(3)
Ag3 0.0412(3) 0.0472(3) 0.0244(2) 0.0055(2) -0.0031(2) -0.0076(2)
Ag4 0.0854(8) 0.0475(5) 0.0513(6) 0.000 0.000 0.0282(6)
F1 0.094(6) 0.176(10) 0.091(6) -0.060(7) 0.014(5) -0.009(7)
F2 0.045(3) 0.091(5) 0.072(4) 0.001(4) 0.004(3) -0.004(3)
F3 0.097(6) 0.085(5) 0.164(9) 0.059(6) -0.061(6) -0.036(4)
F4 0.044(3) 0.039(2) 0.072(4) 0.002(2) -0.009(2) 0.004(2)
F5 0.092(5) 0.078(4) 0.037(3) -0.001(3) 0.004(3) -0.048(4)
F6 0.081(4) 0.073(4) 0.052(3) 0.015(3) -0.011(3) -0.019(3)
F7 0.054(3) 0.075(4) 0.110(6) -0.034(4) 0.007(4) -0.001(3)
F8 0.060(3) 0.061(3) 0.049(3) -0.005(2) -0.006(2) -0.024(3)
F9 0.068(4) 0.143(7) 0.102(6) -0.059(6) 0.028(4) -0.040(5)
F10 0.271(15) 0.083(6) 0.148(9) 0.011(7) 0.011(11) 0.097(8)
F11 0.088(5) 0.119(6) 0.064(4) 0.038(4) -0.001(4) -0.021(5)
F12 0.042(3) 0.127(6) 0.105(6) -0.070(5) -0.004(3) 0.003(3)
O1 0.037(3) 0.036(3) 0.039(3) -0.004(2) -0.009(2) -0.006(2)
O2 0.026(2) 0.025(2) 0.024(2) -0.0006(17) -0.0016(17) 0.0013(17)
O3 0.031(2) 0.025(2) 0.022(2) -0.0016(17) -0.0046(17) 0.0024(17)
O4 0.043(3) 0.027(2) 0.033(3) -0.004(2) 0.003(2) 0.006(2)
O5 0.029(2) 0.021(2) 0.028(2) 0.0005(17) -0.0009(18) -0.0001(17)
O6 0.060(4) 0.033(3) 0.039(3) -0.004(2) 0.010(3) -0.009(2)
O7 0.072(4) 0.032(3) 0.040(3) 0.008(2) 0.002(3) -0.006(3)
O8 0.044(3) 0.037(3) 0.025(2) 0.006(2) 0.000(2) 0.001(2)
O9 0.035(2) 0.034(2) 0.029(3) 0.002(2) 0.009(2) -0.002(2)
O10 0.035(2) 0.029(2) 0.025(2) 0.0015(19) -0.0017(18) -0.0020(19)
O11 0.031(2) 0.029(2) 0.030(2) 0.0030(19) 0.0054(19) -0.0026(19)
O12 0.030(3) 0.032(3) 0.075(4) 0.003(3) 0.008(3) -0.003(2)
N1 0.066(5) 0.033(3) 0.045(4) 0.000(3) 0.004(4) 0.020(3)
N2 0.050(4) 0.034(3) 0.023(3) -0.002(2) -0.006(3) 0.006(3)
N3 0.036(3) 0.037(3) 0.024(3) 0.009(2) -0.002(2) -0.004(3)
N4 0.061(4) 0.049(4) 0.017(3) 0.001(3) -0.006(3) -0.012(3)
N5 0.039(3) 0.040(3) 0.022(3) 0.010(2) -0.005(2) 0.000(3)
N6 0.025(3) 0.027(3) 0.055(4) 0.004(3) -0.008(3) 0.007(2)
C1 0.096(8) 0.033(4) 0.036(4) -0.005(3) -0.010(5) 0.001(4)
C2 0.076(6) 0.025(3) 0.025(4) -0.002(3) -0.009(4) 0.002(3)
C3 0.041(4) 0.019(3) 0.033(4) 0.002(2) 0.004(3) -0.003(3)
C4 0.043(4) 0.031(3) 0.038(4) 0.001(3) -0.003(3) 0.003(3)
C5 0.044(4) 0.036(4) 0.045(4) -0.003(3) -0.005(3) 0.007(3)
C6 0.035(3) 0.025(3) 0.024(3) 0.004(2) 0.002(3) -0.002(3)
C7 0.043(4) 0.026(3) 0.022(3) -0.001(2) -0.003(3) 0.000(3)
C8 0.028(3) 0.031(3) 0.030(3) 0.002(3) 0.001(3) 0.004(2)
C9 0.037(3) 0.033(3) 0.023(3) 0.005(3) 0.002(3) 0.004(3)
C10 0.030(3) 0.034(3) 0.021(3) -0.001(2) 0.003(2) 0.008(3)
C11 0.022(3) 0.028(3) 0.028(3) -0.001(2) -0.001(2) 0.001(2)
C12 0.023(3) 0.029(3) 0.023(3) -0.002(2) -0.002(2) 0.005(2)
C13 0.030(3) 0.022(3) 0.027(3) -0.004(2) -0.006(2) 0.003(2)
C14 0.039(4) 0.036(4) 0.031(4) 0.001(3) -0.002(3) 0.001(3)
C15 0.056(4) 0.026(3) 0.031(4) 0.005(3) 0.001(3) 0.001(3)
C16 0.042(4) 0.024(3) 0.035(4) 0.000(3) -0.003(3) -0.001(3)
C17 0.027(3) 0.026(3) 0.032(4) -0.001(3) 0.000(3) -0.005(2)
C18 0.023(3) 0.027(3) 0.031(4) 0.001(3) 0.003(2) -0.001(2)
C19 0.030(3) 0.022(3) 0.033(4) 0.000(2) -0.005(3) -0.005(2)
C20 0.028(3) 0.030(3) 0.033(4) 0.002(3) -0.004(3) -0.006(3)
C21 0.039(3) 0.024(3) 0.037(4) 0.005(3) -0.010(3) -0.004(3)
C22 0.026(3) 0.022(3) 0.036(3) 0.004(2) -0.006(3) 0.001(2)
C23 0.027(3) 0.031(3) 0.031(4) 0.001(3) 0.000(2) -0.004(2)
C24 0.026(3) 0.039(3) 0.029(4) -0.002(3) -0.001(3) -0.001(3)
C25 0.024(3) 0.035(3) 0.024(3) 0.004(2) 0.001(2) 0.002(2)
C26 0.024(3) 0.031(3) 0.025(3) 0.002(2) 0.001(2) -0.002(2)
C27 0.028(3) 0.032(3) 0.021(3) 0.001(2) 0.005(2) 0.000(3)
C28 0.030(3) 0.029(3) 0.023(3) 0.000(2) 0.000(2) 0.001(2)
C29 0.040(4) 0.047(4) 0.015(3) 0.006(3) -0.001(3) -0.018(3)
C30 0.043(4) 0.024(3) 0.026(3) 0.001(2) -0.004(3) -0.001(3)
C31 0.057(5) 0.036(4) 0.032(4) -0.001(3) -0.003(3) 0.002(3)
C32 0.050(4) 0.037(4) 0.021(3) 0.005(3) -0.010(3) 0.006(3)
C33 0.030(3) 0.022(3) 0.029(3) 0.001(2) -0.005(3) 0.001(2)
C34 0.026(3) 0.031(3) 0.030(4) 0.000(3) 0.003(2) 0.006(2)
C35 0.045(4) 0.032(3) 0.029(4) 0.004(3) -0.006(3) -0.009(3)
C36 0.066(5) 0.043(4) 0.019(3) 0.003(3) -0.002(3) -0.011(4)
C37 0.049(4) 0.046(4) 0.036(4) -0.010(3) -0.002(3) -0.008(3)
C38 0.047(4) 0.036(4) 0.035(4) -0.001(3) 0.009(3) -0.008(3)
C39 0.031(3) 0.027(3) 0.028(3) 0.006(2) 0.001(3) -0.002(2)
C40 0.035(3) 0.028(3) 0.024(3) -0.001(2) 0.000(3) -0.008(3)
C41 0.035(3) 0.029(3) 0.029(3) 0.004(3) -0.003(3) -0.004(3)
C42 0.029(3) 0.026(3) 0.050(5) 0.010(3) 0.007(3) -0.005(3)
C43 0.037(3) 0.025(3) 0.040(4) 0.003(3) 0.003(3) -0.003(3)
C44 0.030(3) 0.031(3) 0.048(4) 0.011(3) -0.001(3) 0.002(3)
C45 0.031(3) 0.022(3) 0.045(4) 0.003(3) 0.008(3) 0.000(2)
C46 0.023(3) 0.033(3) 0.022(3) -0.006(2) -0.004(2) 0.003(2)
B1 0.040(5) 0.056(6) 0.069(7) 0.016(5) 0.006(5) 0.005(4)
B2 0.053(5) 0.049(5) 0.041(5) -0.007(4) 0.007(4) -0.018(4)
B3 0.051(4) 0.024(3) 0.033(5) 0.008(3) -0.003(4) 0.003(3)

_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 2.176(6) . ?
Ag1 N6 2.176(6) 3_565 ?
Ag2 N2 2.101(6) . ?
Ag2 N4 2.105(6) . ?
Ag3 N3 2.141(6) . ?
Ag3 N5 2.164(6) . ?
Ag4 N1 2.135(7) . ?
Ag4 N1 2.135(7) 3_565 ?
F1 B1 1.374(16) . ?
F2 B1 1.373(12) . ?
F3 B1 1.264(14) . ?
F4 B1 1.459(14) . ?
F5 B2 1.379(12) . ?
F6 B2 1.377(12) . ?
F7 B2 1.408(12) . ?
F8 B2 1.388(10) . ?
F9 B3 1.312(11) . ?
F10 B3 1.302(10) . ?
F11 B3 1.358(11) . ?
F12 B3 1.369(11) . ?
O1 C6 1.197(9) . ?
O2 C6 1.330(8) . ?
O2 C7 1.455(8) . ?
O3 C11 1.325(8) . ?
O3 C10 1.441(8) . ?
O4 C11 1.200(8) . ?
O5 C17 1.347(8) . ?
O5 C46 1.450(8) . ?
O6 C17 1.203(9) . ?
O7 C33 1.219(8) . ?
O8 C33 1.336(8) . ?
O8 C32 1.436(9) . ?
O9 C28 1.204(8) . ?
O10 C28 1.314(8) . ?
O10 C29 1.486(8) . ?
O11 C40 1.364(8) . ?
O11 C39 1.434(8) . ?
O12 C40 1.185(9) . ?
N1 C1 1.345(13) . ?
N1 C5 1.345(11) . ?
N2 C15 1.350(9) . ?
N2 C14 1.356(10) . ?
N3 C20 1.338(9) . ?
N3 C21 1.361(9) . ?
N4 C37 1.320(11) . ?
N4 C36 1.357(10) . ?
N5 C24 1.323(9) . ?
N5 C23 1.349(9) . ?
N6 C43 1.331(10) . ?
N6 C44 1.335(9) . ?
C1 C2 1.374(13) . ?
C2 C3 1.433(9) . ?
C3 C4 1.346(11) . ?
C3 C6 1.498(10) . ?
C4 C5 1.379(11) . ?
C7 C8 1.535(9) . ?
C8 C9 1.514(9) . ?
C8 C10 1.536(9) . ?
C8 C46 1.550(9) . ?
C11 C12 1.485(9) . ?
C12 C16 1.360(10) . ?
C12 C13 1.411(9) . ?
C13 C14 1.374(10) . ?
C15 C16 1.372(11) . ?
C17 C18 1.491(10) . ?
C18 C19 1.370(9) . ?
C18 C22 1.403(9) . ?
C19 C20 1.367(10) . ?
C21 C22 1.375(10) . ?
C23 C26 1.367(10) . ?
C24 C25 1.387(10) . ?
C25 C27 1.370(10) . ?
C26 C27 1.388(9) . ?
C27 C28 1.505(9) . ?
C29 C30 1.491(10) . ?
C30 C39 1.533(9) . ?
C30 C31 1.547(10) . ?
C30 C32 1.531(10) . ?
C33 C34 1.462(10) . ?
C34 C38 1.363(11) . ?
C34 C35 1.381(10) . ?
C35 C36 1.408(10) . ?
C37 C38 1.382(12) . ?
C40 C41 1.469(10) . ?
C41 C42 1.387(9) . ?
C41 C45 1.392(10) . ?
C42 C43 1.387(10) . ?
C44 C45 1.386(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ag1 N6 176.1(4) . 3_565 ?
N2 Ag2 N4 166.4(3) . . ?
N3 Ag3 N5 175.0(2) . . ?
N1 Ag4 N1 177.1(4) . 3_565 ?
C6 O2 C7 113.5(5) . . ?
C11 O3 C10 118.0(5) . . ?
C17 O5 C46 117.2(5) . . ?
C33 O8 C32 118.1(6) . . ?
C28 O10 C29 115.1(5) . . ?
C40 O11 C39 113.1(5) . . ?
C1 N1 C5 117.7(7) . . ?
C1 N1 Ag4 119.3(6) . . ?
C5 N1 Ag4 122.8(6) . . ?
C15 N2 C14 117.1(6) . . ?
C15 N2 Ag2 121.1(5) . . ?
C14 N2 Ag2 121.7(5) . . ?
C20 N3 C21 115.2(6) . . ?
C20 N3 Ag3 124.8(5) . . ?
C21 N3 Ag3 119.7(5) . . ?
C37 N4 C36 118.3(7) . . ?
C37 N4 Ag2 120.1(5) . . ?
C36 N4 Ag2 120.8(5) . . ?
C24 N5 C23 117.6(6) . . ?
C24 N5 Ag3 119.0(5) . . ?
C23 N5 Ag3 122.5(5) . . ?
C43 N6 C44 118.5(6) . . ?
C43 N6 Ag1 117.1(5) . . ?
C44 N6 Ag1 124.1(5) . . ?
N1 C1 C2 122.9(8) . . ?
C1 C2 C3 117.6(8) . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 C6 124.5(6) . . ?
C2 C3 C6 116.4(7) . . ?
C3 C4 C5 119.2(7) . . ?
N1 C5 C4 123.2(8) . . ?
O1 C6 O2 123.2(6) . . ?
O1 C6 C3 125.9(6) . . ?
O2 C6 C3 110.9(6) . . ?
O2 C7 C8 107.4(5) . . ?
C9 C8 C10 107.8(5) . . ?
C9 C8 C7 111.5(6) . . ?
C10 C8 C7 108.4(6) . . ?
C9 C8 C46 106.1(6) . . ?
C10 C8 C46 110.1(6) . . ?
C7 C8 C46 112.9(6) . . ?
O3 C10 C8 107.3(5) . . ?
O4 C11 O3 125.6(6) . . ?
O4 C11 C12 123.9(6) . . ?
O3 C11 C12 110.5(5) . . ?
C16 C12 C13 118.6(6) . . ?
C16 C12 C11 120.6(6) . . ?
C13 C12 C11 120.7(6) . . ?
C14 C13 C12 118.0(6) . . ?
C13 C14 N2 123.4(7) . . ?
N2 C15 C16 122.6(7) . . ?
C12 C16 C15 120.2(7) . . ?
O6 C17 O5 124.9(7) . . ?
O6 C17 C18 122.6(6) . . ?
O5 C17 C18 112.5(6) . . ?
C19 C18 C22 118.1(7) . . ?
C19 C18 C17 123.9(6) . . ?
C22 C18 C17 118.0(6) . . ?
C20 C19 C18 118.4(6) . . ?
N3 C20 C19 125.9(7) . . ?
C22 C21 N3 123.0(6) . . ?
C21 C22 C18 119.4(6) . . ?
N5 C23 C26 122.4(6) . . ?
N5 C24 C25 123.4(7) . . ?
C27 C25 C24 118.6(6) . . ?
C23 C26 C27 119.4(6) . . ?
C25 C27 C26 118.4(6) . . ?
C25 C27 C28 119.4(6) . . ?
C26 C27 C28 122.2(6) . . ?
O9 C28 O10 126.2(7) . . ?
O9 C28 C27 120.6(6) . . ?
O10 C28 C27 113.3(6) . . ?
C30 C29 O10 111.0(5) . . ?
C29 C30 C39 112.1(6) . . ?
C29 C30 C31 107.2(6) . . ?
C39 C30 C31 108.6(6) . . ?
C29 C30 C32 114.6(6) . . ?
C39 C30 C32 107.2(6) . . ?
C31 C30 C32 106.8(6) . . ?
O8 C32 C30 110.3(6) . . ?
O7 C33 O8 125.1(6) . . ?
O7 C33 C34 123.6(6) . . ?
O8 C33 C34 111.2(6) . . ?
C38 C34 C35 117.8(7) . . ?
C38 C34 C33 118.5(6) . . ?
C35 C34 C33 123.7(7) . . ?
C34 C35 C36 119.9(7) . . ?
N4 C36 C35 120.6(7) . . ?
N4 C37 C38 123.1(7) . . ?
C34 C38 C37 120.1(7) . . ?
O11 C39 C30 110.8(5) . . ?
O12 C40 O11 124.4(7) . . ?
O12 C40 C41 123.1(6) . . ?
O11 C40 C41 112.4(6) . . ?
C42 C41 C45 116.1(7) . . ?
C42 C41 C40 117.9(6) . . ?
C45 C41 C40 125.4(6) . . ?
C41 C42 C43 121.8(7) . . ?
N6 C43 C42 121.0(6) . . ?
N6 C44 C45 123.3(7) . . ?
C41 C45 C44 119.3(6) . . ?
O5 C46 C8 113.5(5) . . ?
F3 B1 F1 114.2(12) . . ?
F3 B1 F2 116.0(10) . . ?
F1 B1 F2 105.0(10) . . ?
F3 B1 F4 110.3(10) . . ?
F1 B1 F4 105.1(9) . . ?
F2 B1 F4 105.3(9) . . ?
F6 B2 F8 111.2(9) . . ?
F6 B2 F5 109.3(7) . . ?
F8 B2 F5 109.3(7) . . ?
F6 B2 F7 109.1(8) . . ?
F8 B2 F7 111.3(7) . . ?
F5 B2 F7 106.6(9) . . ?
F10 B3 F9 110.7(10) . . ?
F10 B3 F11 102.0(9) . . ?
F9 B3 F11 113.5(8) . . ?
F10 B3 F12 112.1(10) . . ?
F9 B3 F12 108.0(8) . . ?
F11 B3 F12 110.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.158

# 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 0.000 0.500 0.254 579.8 169.3
2 0.000 0.500 0.754 579.9 168.3
3 0.500 1.000 0.246 579.9 169.5
4 0.500 1.000 0.746 579.9 169.8
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 932526'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound2
#TrackingRef 'compound 2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H42 Ag3 N6 O12'
_chemical_formula_weight         1194.47

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'
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   C2/m

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

_cell_length_a                   16.213(4)
_cell_length_b                   23.949(5)
_cell_length_c                   18.894(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.065(4)
_cell_angle_gamma                90.00
_cell_volume                     7084(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(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          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2388
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7988
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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            27871
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8241
_reflns_number_gt                5946
_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 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^)+(0.2000P)^2^+50.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8241
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.3321
_refine_ls_wR_factor_gt          0.3125
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.51976(5) 0.0000 0.40965(4) 0.0572(3) Uani 1 2 d S . .
Ag2 Ag 0.70362(5) 0.0000 0.34857(5) 0.0641(3) Uani 1 2 d S . .
C1 C 0.4597(4) -0.1175(3) 0.3618(3) 0.0465(13) Uani 1 1 d . . .
H1 H 0.4173 -0.0969 0.3275 0.056 Uiso 1 1 calc R . .
C3 C 0.5205(4) -0.2047(3) 0.4083(3) 0.0434(12) Uani 1 1 d . . .
C15 C 0.6504(4) -0.1189(3) 0.3006(4) 0.0521(14) Uani 1 1 d . . .
H15 H 0.6068 -0.0991 0.2666 0.062 Uiso 1 1 calc R . .
C2 C 0.4565(4) -0.1750(3) 0.3588(3) 0.0489(13) Uani 1 1 d . . .
H2 H 0.4121 -0.1938 0.3242 0.059 Uiso 1 1 calc R . .
N1 N 0.5210(3) -0.0886(2) 0.4117(3) 0.0474(11) Uani 1 1 d . . .
O1 O 0.5750(4) -0.2936(2) 0.4564(3) 0.0658(14) Uani 1 1 d . . .
O4 O 0.6376(3) -0.28978(19) 0.3169(3) 0.0550(11) Uani 1 1 d . . .
N2 N 0.7092(4) -0.0901(2) 0.3466(3) 0.0528(12) Uani 1 1 d . . .
O2 O 0.4742(3) -0.2899(2) 0.3503(3) 0.0550(11) Uani 1 1 d . . .
C11 C 0.7120(4) -0.2682(3) 0.3532(3) 0.0459(13) Uani 1 1 d . . .
C4 C 0.5833(3) -0.1746(3) 0.4611(3) 0.0444(12) Uani 1 1 d . . .
H4 H 0.6260 -0.1938 0.4968 0.053 Uiso 1 1 calc R . .
C13 C 0.7754(4) -0.1758(3) 0.3967(4) 0.0493(13) Uani 1 1 d . . .
H13 H 0.8204 -0.1942 0.4311 0.059 Uiso 1 1 calc R . .
C5 C 0.5809(4) -0.1180(3) 0.4593(3) 0.0466(13) Uani 1 1 d . . .
H5 H 0.6241 -0.0981 0.4937 0.056 Uiso 1 1 calc R . .
C16 C 0.6481(4) -0.1763(3) 0.2987(3) 0.0452(12) Uani 1 1 d . . .
H16 H 0.6037 -0.1954 0.2644 0.054 Uiso 1 1 calc R . .
C6 C 0.5260(4) -0.2677(3) 0.4094(4) 0.0514(14) Uani 1 1 d . . .
O3 O 0.7733(3) -0.2942(2) 0.3886(3) 0.0596(12) Uani 1 1 d . . .
C12 C 0.7119(3) -0.2063(2) 0.3480(3) 0.0423(12) Uani 1 1 d . . .
O6 O 0.4200(3) -0.3657(3) 0.1882(3) 0.0773(16) Uani 1 1 d . . .
C14 C 0.7710(4) -0.1178(3) 0.3933(4) 0.0529(14) Uani 1 1 d . . .
H14 H 0.8144 -0.0969 0.4261 0.063 Uiso 1 1 calc R . .
C17 C 0.5025(4) -0.3403(4) 0.2157(5) 0.0659(19) Uani 1 1 d . . .
H17A H 0.4973 -0.2993 0.2195 0.079 Uiso 1 1 calc R . .
H17B H 0.5402 -0.3486 0.1833 0.079 Uiso 1 1 calc R . .
C10 C 0.6296(4) -0.3506(3) 0.3240(5) 0.0653(19) Uani 1 1 d . . .
H10A H 0.6476 -0.3615 0.3763 0.078 Uiso 1 1 calc R . .
H10B H 0.6667 -0.3701 0.2977 0.078 Uiso 1 1 calc R . .
C7 C 0.4785(4) -0.3505(3) 0.3409(4) 0.0609(17) Uani 1 1 d . . .
H7A H 0.4204 -0.3650 0.3186 0.073 Uiso 1 1 calc R . .
H7B H 0.4999 -0.3682 0.3895 0.073 Uiso 1 1 calc R . .
C8 C 0.5378(5) -0.3665(3) 0.2917(6) 0.072(2) Uani 1 1 d . . .
C19 C 0.3011(5) -0.3890(4) 0.0905(5) 0.070(2) Uani 1 1 d . . .
C18 C 0.3887(5) -0.3663(5) 0.1168(5) 0.077(2) Uani 1 1 d . . .
C23 C 0.2537(6) -0.4046(4) 0.1388(5) 0.078(2) Uani 1 1 d . . .
H23 H 0.2781 -0.4035 0.1903 0.093 Uiso 1 1 calc R . .
C20 C 0.2672(7) -0.3948(6) 0.0167(6) 0.103(4) Uani 1 1 d . . .
H20 H 0.3006 -0.3902 -0.0175 0.123 Uiso 1 1 d R . .
O5 O 0.4269(8) -0.3439(6) 0.0781(6) 0.159(5) Uani 1 1 d . . .
Ag3 Ag 0.0000 -0.43784(5) 0.0000 0.1092(5) Uani 1 2 d S . .
N3 N 0.1347(5) -0.4266(3) 0.0409(5) 0.082(2) Uani 1 1 d . . .
C22 C 0.1722(7) -0.4213(5) 0.1111(6) 0.091(3) Uani 1 1 d . . .
H22 H 0.1396 -0.4299 0.1448 0.110 Uiso 1 1 calc R . .
C21 C 0.1815(8) -0.4151(6) -0.0022(7) 0.103(3) Uani 1 1 d . . .
H21 H 0.1561 -0.4207 -0.0530 0.124 Uiso 1 1 calc R . .
C9 C 0.5321(7) -0.4308(4) 0.2913(8) 0.103(4) Uani 1 1 d . . .
H9A H 0.5629 -0.4459 0.2573 0.155 Uiso 1 1 calc R . .
H9B H 0.4721 -0.4422 0.2756 0.155 Uiso 1 1 calc R . .
H9C H 0.5578 -0.4450 0.3407 0.155 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 0.0560(5) 0.0512(4) 0.0623(5) 0.000 0.0118(3) 0.000
Ag2 0.0584(5) 0.0497(4) 0.0816(6) 0.000 0.0135(4) 0.000
C1 0.037(3) 0.055(3) 0.043(3) 0.002(2) 0.002(2) 0.002(2)
C3 0.041(3) 0.047(3) 0.041(3) 0.004(2) 0.009(2) -0.004(2)
C15 0.039(3) 0.048(3) 0.063(4) 0.010(3) 0.003(3) 0.005(2)
C2 0.037(3) 0.059(4) 0.047(3) 0.004(3) 0.005(2) -0.005(3)
N1 0.047(3) 0.047(3) 0.048(3) -0.001(2) 0.012(2) -0.001(2)
O1 0.067(3) 0.056(3) 0.059(3) 0.011(2) -0.010(2) 0.001(2)
O4 0.040(2) 0.045(2) 0.071(3) 0.002(2) -0.002(2) 0.0005(18)
N2 0.052(3) 0.041(3) 0.065(3) 0.003(2) 0.014(3) -0.003(2)
O2 0.043(2) 0.051(2) 0.064(3) 0.001(2) 0.002(2) -0.0059(19)
C11 0.039(3) 0.045(3) 0.050(3) 0.004(2) 0.006(2) 0.000(2)
C4 0.033(3) 0.055(3) 0.042(3) 0.002(2) 0.005(2) -0.004(2)
C13 0.036(3) 0.051(3) 0.058(3) 0.005(3) 0.008(2) 0.001(2)
C5 0.037(3) 0.060(4) 0.040(3) -0.004(2) 0.006(2) -0.006(2)
C16 0.041(3) 0.049(3) 0.041(3) 0.005(2) 0.002(2) -0.002(2)
C6 0.047(3) 0.047(3) 0.056(3) 0.002(3) 0.007(3) -0.004(3)
O3 0.043(2) 0.053(3) 0.072(3) 0.005(2) -0.002(2) 0.002(2)
C12 0.034(3) 0.042(3) 0.049(3) 0.003(2) 0.007(2) -0.002(2)
O6 0.049(3) 0.096(4) 0.079(4) -0.021(3) 0.003(3) -0.013(3)
C14 0.040(3) 0.046(3) 0.065(4) 0.000(3) 0.002(3) -0.005(3)
C17 0.036(3) 0.080(5) 0.077(5) -0.023(4) 0.007(3) -0.009(3)
C10 0.041(3) 0.055(4) 0.089(5) -0.001(4) -0.003(3) 0.003(3)
C7 0.047(3) 0.049(3) 0.078(5) 0.007(3) 0.000(3) -0.007(3)
C8 0.054(4) 0.049(4) 0.106(6) -0.011(4) 0.006(4) -0.010(3)
C19 0.060(4) 0.070(5) 0.071(5) -0.004(4) 0.002(4) -0.001(4)
C18 0.061(5) 0.091(6) 0.070(5) 0.009(4) -0.002(4) -0.013(4)
C23 0.062(5) 0.089(6) 0.074(5) -0.011(4) 0.002(4) -0.007(4)
C20 0.077(6) 0.140(11) 0.081(6) -0.015(6) 0.001(5) -0.020(7)
O5 0.135(8) 0.220(13) 0.107(6) 0.038(8) 0.007(6) -0.072(9)
Ag3 0.0584(6) 0.0891(8) 0.1550(12) 0.000 -0.0171(7) 0.000
N3 0.058(4) 0.084(5) 0.096(5) -0.019(4) 0.004(4) -0.010(4)
C22 0.070(5) 0.102(7) 0.101(7) -0.022(6) 0.021(5) -0.025(5)
C21 0.083(7) 0.120(9) 0.094(7) -0.028(7) 0.002(6) -0.023(6)
C9 0.085(7) 0.057(5) 0.160(11) -0.021(6) 0.018(7) -0.008(5)

_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 N1 2.123(6) . ?
Ag1 N1 2.123(6) 6 ?
Ag2 N2 2.161(6) . ?
Ag2 N2 2.161(6) 6 ?
C1 N1 1.368(8) . ?
C1 C2 1.379(10) . ?
C3 C2 1.398(8) . ?
C3 C4 1.422(8) . ?
C3 C6 1.512(9) . ?
C15 N2 1.307(9) . ?
C15 C16 1.376(9) . ?
N1 C5 1.338(8) . ?
O1 C6 1.199(8) . ?
O4 C11 1.328(7) . ?
O4 C10 1.472(9) . ?
N2 C14 1.327(9) . ?
O2 C6 1.321(8) . ?
O2 C7 1.464(8) . ?
C11 O3 1.216(7) . ?
C11 C12 1.486(8) . ?
C4 C5 1.357(10) . ?
C13 C14 1.392(9) . ?
C13 C12 1.394(9) . ?
C16 C12 1.397(8) . ?
O6 C18 1.313(10) . ?
O6 C17 1.438(8) . ?
C17 C8 1.534(13) . ?
C10 C8 1.503(10) . ?
C7 C8 1.549(12) . ?
C8 C9 1.542(12) . ?
C19 C20 1.366(13) . ?
C19 C23 1.390(13) . ?
C19 C18 1.480(12) . ?
C18 O5 1.200(12) . ?
C23 C22 1.348(13) . ?
C20 C21 1.427(16) . ?
Ag3 N3 2.136(7) . ?
Ag3 N3 2.136(7) 2 ?
Ag3 Ag3 2.977(3) 5_545 ?
N3 C21 1.279(15) . ?
N3 C22 1.314(14) . ?

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
N1 Ag1 N1 177.9(3) . 6 ?
N2 Ag2 N2 174.3(3) . 6 ?
N1 C1 C2 123.1(6) . . ?
C2 C3 C4 118.9(6) . . ?
C2 C3 C6 123.2(6) . . ?
C4 C3 C6 117.9(5) . . ?
N2 C15 C16 123.7(6) . . ?
C1 C2 C3 117.9(6) . . ?
C5 N1 C1 117.9(6) . . ?
C5 N1 Ag1 122.7(4) . . ?
C1 N1 Ag1 119.4(4) . . ?
C11 O4 C10 115.3(5) . . ?
C15 N2 C14 118.2(6) . . ?
C15 N2 Ag2 120.8(5) . . ?
C14 N2 Ag2 121.0(5) . . ?
C6 O2 C7 117.5(5) . . ?
O3 C11 O4 126.0(6) . . ?
O3 C11 C12 122.3(6) . . ?
O4 C11 C12 111.7(5) . . ?
C5 C4 C3 118.6(5) . . ?
C14 C13 C12 118.1(6) . . ?
N1 C5 C4 123.6(6) . . ?
C15 C16 C12 119.0(6) . . ?
O1 C6 O2 124.8(7) . . ?
O1 C6 C3 123.4(6) . . ?
O2 C6 C3 111.6(5) . . ?
C13 C12 C16 117.6(6) . . ?
C13 C12 C11 119.4(5) . . ?
C16 C12 C11 122.9(5) . . ?
C18 O6 C17 116.8(7) . . ?
N2 C14 C13 123.3(6) . . ?
O6 C17 C8 104.5(7) . . ?
O4 C10 C8 108.3(6) . . ?
O2 C7 C8 112.1(6) . . ?
C10 C8 C17 111.4(7) . . ?
C10 C8 C9 107.8(7) . . ?
C17 C8 C9 113.4(8) . . ?
C10 C8 C7 113.4(7) . . ?
C17 C8 C7 108.7(6) . . ?
C9 C8 C7 101.8(8) . . ?
C20 C19 C23 119.9(9) . . ?
C20 C19 C18 118.4(9) . . ?
C23 C19 C18 121.6(8) . . ?
O5 C18 O6 119.9(9) . . ?
O5 C18 C19 124.1(9) . . ?
O6 C18 C19 115.5(8) . . ?
C22 C23 C19 118.5(9) . . ?
C19 C20 C21 113.4(11) . . ?
N3 Ag3 N3 165.5(5) . 2 ?
N3 Ag3 Ag3 97.3(2) . 5_545 ?
N3 Ag3 Ag3 97.3(2) 2 5_545 ?
C21 N3 C22 115.2(9) . . ?
C21 N3 Ag3 121.1(7) . . ?
C22 N3 Ag3 122.6(7) . . ?
N3 C22 C23 124.8(10) . . ?
N3 C21 C20 127.9(11) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.859
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.168


# 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 -0.009 -0.016 -0.002 3129.6 233.6
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 932527'