# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Cheng-Yong Su'
_publ_contact_author_email       CESSCY@MAIL.SYSU.EDU.CN

_publ_section_title              
;

;
loop_
_publ_author_name
'Cheng-Yong Su.'
'Rong Cao.'
'Mei Pan.'
'Qing-Yuan Yang.'
'Rui Yang.'
;
Sheng-Run Zheng
;

# Attachment 'Compd.cif'

data_4
_database_code_depnum_ccdc_archive 'CCDC 697339'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H105 Ag3 Cl3 N12 O20 S14'
_chemical_formula_weight         2589.69

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'
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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   8.0705(3)
_cell_length_b                   22.0328(6)
_cell_length_c                   32.3698(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.269(3)
_cell_angle_gamma                90.00
_cell_volume                     5755.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9767
_cell_measurement_theta_min      2.6742
_cell_measurement_theta_max      29.9217

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2646
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8412
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Germini
_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            40857
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.25
_reflns_number_total             10375
_reflns_number_gt                6391
_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.

Due to disorder of solvated DMSO molecules and ClO~4~^-^ anions, restraints
have been applied to model the molecules. The bond distances of S=O and C-S
have been limited to resonable values by DFIX which results in 14 restraints.
One disordered ClO~4~^-^ anion has been modeled to a tetrahedral geometry
by SADI which gives rise to 21 restraints. All DMSO molecules and ClO~4~^-^
anions have been refined with SIMU and ISOR to be approximately
isotropic, which leads to 228 and 192 restraints, respectively. The total
restraints sums up 455.

;

_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^)+(0.0310P)^2^+60.0000P] 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    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10375
_refine_ls_number_parameters     739
_refine_ls_number_restraints     455
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.1188
_refine_ls_wR_factor_ref         0.2443
_refine_ls_wR_factor_gt          0.2231
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001

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 -1.82445(8) 0.77732(4) 0.28250(2) 0.0808(2) Uani 1 1 d . . .
Ag2 Ag 0.02174(19) 0.00961(7) -0.01452(6) 0.0946(7) Uani 0.50 1 d PU . -1
S1 S -1.5905(2) 0.68069(9) -0.14317(6) 0.0505(5) Uani 1 1 d . . .
S2 S -0.4897(3) 0.23900(9) 0.01236(10) 0.0855(9) Uani 1 1 d . . .
S3 S -1.0575(2) 0.73579(12) 0.20829(6) 0.0748(7) Uani 1 1 d . . .
N1 N -1.1694(5) 0.4473(2) -0.00333(15) 0.0303(12) Uani 1 1 d . . .
N2 N -1.2386(5) 0.5335(2) 0.03699(14) 0.0275(12) Uani 1 1 d . . .
N3 N -1.0790(5) 0.4537(2) 0.06590(15) 0.0332(13) Uani 1 1 d . . .
N4 N -1.0565(6) 0.7041(3) -0.18612(18) 0.0541(17) Uani 1 1 d . . .
N5 N -1.5898(7) 0.7639(3) 0.25126(17) 0.0581(18) Uani 1 1 d . . .
N6 N -0.1583(10) 0.0753(4) 0.0018(3) 0.101(2) Uani 1 1 d U . .
C1 C -1.2449(6) 0.5009(3) 0.00248(17) 0.0265(14) Uani 1 1 d . . .
C2 C -1.1514(6) 0.5079(3) 0.06769(17) 0.0303(15) Uani 1 1 d . . .
C3 C -1.0904(6) 0.4259(3) 0.02970(17) 0.0287(15) Uani 1 1 d . . .
C4 C -1.3399(6) 0.5265(2) -0.03288(17) 0.0256(14) Uani 1 1 d . . .
C5 C -1.3468(7) 0.4963(3) -0.07068(19) 0.0380(17) Uani 1 1 d . . .
H5A H -1.2919 0.4595 -0.0741 0.046 Uiso 1 1 calc R . .
C6 C -1.4355(7) 0.5213(3) -0.10298(18) 0.0386(17) Uani 1 1 d . . .
H6A H -1.4377 0.5014 -0.1283 0.046 Uiso 1 1 calc R . .
C7 C -1.5209(7) 0.5750(3) -0.09854(18) 0.0342(16) Uani 1 1 d . . .
C8 C -1.5161(7) 0.6036(3) -0.06104(18) 0.0315(15) Uani 1 1 d . . .
H8A H -1.5740 0.6397 -0.0575 0.038 Uiso 1 1 calc R . .
C9 C -1.4283(6) 0.5803(3) -0.02891(17) 0.0276(14) Uani 1 1 d . . .
H9A H -1.4273 0.6007 -0.0038 0.033 Uiso 1 1 calc R . .
C10 C -1.6206(7) 0.6007(3) -0.13449(19) 0.0445(19) Uani 1 1 d . . .
H10A H -1.7373 0.5934 -0.1295 0.053 Uiso 1 1 calc R . .
H10B H -1.5908 0.5789 -0.1594 0.053 Uiso 1 1 calc R . .
C11 C -1.3804(8) 0.6865(4) -0.1582(2) 0.049(2) Uani 1 1 d . . .
C12 C -1.2820(8) 0.6380(4) -0.1687(2) 0.050(2) Uani 1 1 d . . .
H12A H -1.3222 0.5986 -0.1667 0.060 Uiso 1 1 calc R . .
C13 C -1.1220(9) 0.6486(4) -0.1825(2) 0.057(2) Uani 1 1 d . . .
H13A H -1.0570 0.6154 -0.1896 0.068 Uiso 1 1 calc R . .
C14 C -1.1547(9) 0.7504(4) -0.1753(2) 0.061(2) Uani 1 1 d . . .
H14A H -1.1125 0.7896 -0.1776 0.073 Uiso 1 1 calc R . .
C15 C -1.3155(9) 0.7438(4) -0.1607(2) 0.054(2) Uani 1 1 d . . .
H15A H -1.3774 0.7775 -0.1528 0.064 Uiso 1 1 calc R . .
C16 C -1.1276(7) 0.5449(3) 0.10563(18) 0.0362(17) Uani 1 1 d . . .
C17 C -1.2040(7) 0.5998(3) 0.11006(19) 0.0454(19) Uani 1 1 d . . .
H17A H -1.2790 0.6130 0.0901 0.054 Uiso 1 1 calc R . .
C18 C -1.1708(8) 0.6359(4) 0.1441(2) 0.061(2) Uani 1 1 d . . .
H18A H -1.2227 0.6734 0.1465 0.073 Uiso 1 1 calc R . .
C19 C -1.0622(8) 0.6173(4) 0.1744(2) 0.057(2) Uani 1 1 d . . .
C20 C -0.9881(8) 0.5612(4) 0.1699(2) 0.053(2) Uani 1 1 d . . .
H20A H -0.9158 0.5475 0.1903 0.063 Uiso 1 1 calc R . .
C21 C -1.0182(8) 0.5255(3) 0.1364(2) 0.0465(19) Uani 1 1 d . . .
H21A H -0.9657 0.4881 0.1340 0.056 Uiso 1 1 calc R . .
C22 C -1.0173(10) 0.6557(4) 0.2120(2) 0.077(3) Uani 1 1 d . . .
H22A H -0.9001 0.6502 0.2177 0.093 Uiso 1 1 calc R . .
H22B H -1.0775 0.6400 0.2355 0.093 Uiso 1 1 calc R . .
C23 C -1.2639(9) 0.7435(4) 0.2238(2) 0.057(2) Uani 1 1 d . . .
C24 C -1.3717(8) 0.6956(4) 0.2314(2) 0.061(2) Uani 1 1 d . . .
H24A H -1.3373 0.6558 0.2274 0.073 Uiso 1 1 calc R . .
C25 C -1.5306(9) 0.7078(4) 0.2449(2) 0.062(2) Uani 1 1 d . . .
H25A H -1.6006 0.6751 0.2499 0.075 Uiso 1 1 calc R . .
C26 C -1.4882(9) 0.8093(4) 0.2426(2) 0.055(2) Uani 1 1 d . . .
H26A H -1.5266 0.8488 0.2457 0.065 Uiso 1 1 calc R . .
C27 C -1.3276(9) 0.8005(4) 0.2292(2) 0.056(2) Uani 1 1 d . . .
H27A H -1.2614 0.8340 0.2237 0.068 Uiso 1 1 calc R . .
C28 C -1.0022(7) 0.3673(3) 0.02516(19) 0.0360(16) Uani 1 1 d . . .
C29 C -0.9412(8) 0.3365(3) 0.0599(2) 0.0449(19) Uani 1 1 d . . .
H29A H -0.9629 0.3512 0.0863 0.054 Uiso 1 1 calc R . .
C30 C -0.8478(8) 0.2839(3) 0.0548(2) 0.056(2) Uani 1 1 d . . .
H30A H -0.8094 0.2629 0.0779 0.067 Uiso 1 1 calc R . .
C31 C -0.8117(8) 0.2625(3) 0.0158(2) 0.051(2) Uani 1 1 d . . .
C32 C -0.8758(9) 0.2923(3) -0.0186(2) 0.053(2) Uani 1 1 d . . .
H32A H -0.8542 0.2774 -0.0450 0.064 Uiso 1 1 calc R . .
C33 C -0.9713(8) 0.3437(3) -0.0139(2) 0.0431(18) Uani 1 1 d . . .
H33A H -1.0155 0.3628 -0.0371 0.052 Uiso 1 1 calc R . .
C34 C -0.6989(9) 0.2083(3) 0.0104(3) 0.068(3) Uani 1 1 d . . .
H34A H -0.7196 0.1886 -0.0159 0.081 Uiso 1 1 calc R . .
H34B H -0.7156 0.1790 0.0323 0.081 Uiso 1 1 calc R . .
C35 C -0.3685(9) 0.1738(3) 0.0072(3) 0.065(2) Uani 1 1 d . . .
C36 C -0.4316(11) 0.1172(4) 0.0006(3) 0.092(2) Uani 1 1 d U . .
H36A H -0.5448 0.1104 -0.0020 0.110 Uiso 1 1 calc R . .
C37 C -0.3179(12) 0.0708(5) -0.0021(4) 0.101(2) Uani 1 1 d U . .
H37A H -0.3599 0.0322 -0.0072 0.121 Uiso 1 1 calc R . .
C38 C -0.1021(12) 0.1321(4) 0.0069(3) 0.095(2) Uani 1 1 d U . .
H38A H 0.0116 0.1381 0.0093 0.114 Uiso 1 1 calc R . .
C39 C -0.2013(11) 0.1804(4) 0.0088(3) 0.082(2) Uani 1 1 d U . .
H39A H -0.1556 0.2190 0.0112 0.098 Uiso 1 1 calc R . .
Cl1 Cl -1.7427(4) 0.06566(16) 0.09256(12) 0.1240(11) Uani 1 1 d U . .
O1 O -1.7779(14) 0.0660(5) 0.0497(3) 0.173(4) Uani 1 1 d U . .
O2 O -1.8757(17) 0.0341(7) 0.1081(4) 0.237(5) Uani 1 1 d U . .
O3 O -1.6155(14) 0.0260(5) 0.0981(4) 0.207(4) Uani 1 1 d U . .
O4 O -1.6988(16) 0.1200(5) 0.1069(4) 0.204(4) Uani 1 1 d U . .
Cl2 Cl -1.4456(5) 1.0110(2) 0.26396(12) 0.0738(12) Uani 0.50 1 d PDU A 1
O5 O -1.5451(12) 0.9739(5) 0.2728(4) 0.091(4) Uani 0.30 1 d PDU A 1
O6 O -1.4976(15) 1.0438(5) 0.2383(3) 0.082(4) Uani 0.30 1 d PDU A 1
O7 O -1.4196(17) 1.0410(6) 0.2940(3) 0.097(4) Uani 0.30 1 d PDU A 1
O8 O -1.3242(13) 0.9869(6) 0.2545(4) 0.080(4) Uani 0.30 1 d PDU A 1
O5' O -1.616(4) 1.0256(16) 0.2838(10) 0.095(5) Uani 0.20 1 d PU B 2
O6' O -1.384(4) 1.0442(16) 0.2590(10) 0.083(4) Uani 0.20 1 d PU C 2
O7' O -1.407(4) 0.9688(14) 0.2299(9) 0.081(5) Uani 0.20 1 d PU D 2
O8' O -1.343(3) 0.9881(13) 0.2871(8) 0.067(4) Uani 0.20 1 d PU C 2
S4 S -2.2017(10) 0.9160(4) 0.0961(2) 0.299(4) Uani 1 1 d DU . .
O9 O -2.2393(19) 0.9191(7) 0.0545(4) 0.264(5) Uani 1 1 d DU . .
C40 C -2.3999(14) 0.8967(8) 0.1143(6) 0.258(9) Uani 1 1 d DU . .
H40A H -2.4715 0.9314 0.1123 0.387 Uiso 1 1 calc R . .
H40B H -2.3921 0.8841 0.1426 0.387 Uiso 1 1 calc R . .
H40C H -2.4443 0.8642 0.0979 0.387 Uiso 1 1 calc R . .
C41 C -2.1165(19) 0.8431(6) 0.1048(6) 0.112(7) Uani 0.50 1 d PDU . .
H41A H -2.0046 0.8421 0.0949 0.168 Uiso 0.50 1 calc PR . .
H41B H -2.1814 0.8133 0.0904 0.168 Uiso 0.50 1 calc PR . .
H41C H -2.1173 0.8344 0.1339 0.168 Uiso 0.50 1 calc PR . .
S5 S -1.7164(4) 0.64499(14) 0.33759(9) 0.1067(10) Uani 1 1 d DU . .
O10 O -1.8437(7) 0.6585(3) 0.30653(19) 0.090(2) Uani 1 1 d DU . .
C42 C -1.7347(19) 0.5678(5) 0.3490(5) 0.173(6) Uani 1 1 d DU . .
H42A H -1.6941 0.5442 0.3263 0.260 Uiso 1 1 calc R . .
H42B H -1.8490 0.5580 0.3538 0.260 Uiso 1 1 calc R . .
H42C H -1.6709 0.5586 0.3734 0.260 Uiso 1 1 calc R . .
C43 C -1.7936(18) 0.6683(6) 0.3854(3) 0.163(6) Uani 1 1 d DU . .
H43A H -1.7976 0.7119 0.3863 0.244 Uiso 1 1 calc R . .
H43B H -1.7226 0.6537 0.4071 0.244 Uiso 1 1 calc R . .
H43C H -1.9032 0.6523 0.3890 0.244 Uiso 1 1 calc R . .
S6 S -1.9215(8) 0.9165(4) 0.2170(2) 0.186(3) Uani 0.70 1 d PDU E 1
O11 O -1.8237(14) 0.9050(7) 0.2511(4) 0.280(6) Uani 1 1 d DU E 1
C44 C -1.920(2) 0.9980(6) 0.2223(6) 0.203(6) Uani 1 1 d DU E 1
C45 C -1.7686(18) 0.9131(9) 0.1793(5) 0.192(7) Uani 1 1 d DU E 1
S7 S -1.6371(11) 0.7312(5) 0.1344(3) 0.381(5) Uani 1 1 d DU F 1
O12 O -1.758(2) 0.7423(10) 0.1011(5) 0.354(6) Uani 1 1 d DU F 1
C46 C -1.451(2) 0.7426(13) 0.1075(8) 0.153(9) Uani 0.50 1 d PDU F 1
C47 C -1.670(2) 0.6563(6) 0.1202(6) 0.188(5) Uani 1 1 d DU F 1
S6' S -1.610(2) 0.6845(8) 0.0846(6) 0.196(6) Uani 0.30 1 d PU G 2
C46' C -2.040(4) 0.9430(18) 0.2029(10) 0.179(6) Uani 0.50 1 d PU H 2

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 0.0535(3) 0.1163(6) 0.0728(4) -0.0206(4) 0.0167(3) 0.0153(4)
Ag2 0.0613(8) 0.0532(8) 0.169(2) -0.0036(10) -0.0006(10) 0.0261(6)
S1 0.0358(8) 0.0645(11) 0.0513(10) 0.0291(9) 0.0017(8) 0.0098(8)
S2 0.0582(12) 0.0377(11) 0.161(2) -0.0140(13) -0.0048(14) 0.0121(10)
S3 0.0445(10) 0.1207(18) 0.0593(12) -0.0428(12) -0.0026(9) 0.0103(12)
N1 0.026(2) 0.030(3) 0.035(3) 0.005(2) -0.001(2) 0.000(2)
N2 0.019(2) 0.032(3) 0.031(3) 0.003(2) 0.002(2) -0.001(2)
N3 0.020(2) 0.044(3) 0.035(3) 0.011(2) -0.001(2) 0.001(2)
N4 0.032(3) 0.078(4) 0.052(3) 0.029(3) -0.008(3) -0.003(3)
N5 0.049(3) 0.088(5) 0.037(3) -0.029(3) -0.006(3) 0.012(3)
N6 0.075(3) 0.080(3) 0.148(4) -0.031(3) -0.015(3) 0.018(3)
C1 0.021(2) 0.030(3) 0.029(3) 0.008(3) 0.003(2) -0.007(2)
C2 0.020(3) 0.047(4) 0.024(3) 0.002(3) 0.006(2) -0.004(3)
C3 0.019(2) 0.038(3) 0.029(3) 0.009(3) 0.006(2) -0.004(2)
C4 0.020(2) 0.021(3) 0.035(3) 0.006(2) 0.006(2) -0.004(2)
C5 0.033(3) 0.042(4) 0.038(4) -0.005(3) 0.002(3) -0.001(3)
C6 0.035(3) 0.057(4) 0.023(3) 0.002(3) -0.003(3) 0.005(3)
C7 0.021(3) 0.048(4) 0.033(3) 0.005(3) 0.001(3) -0.007(3)
C8 0.024(3) 0.029(3) 0.041(4) 0.005(3) -0.002(3) 0.005(2)
C9 0.023(3) 0.032(3) 0.027(3) 0.001(3) -0.001(2) -0.005(2)
C10 0.030(3) 0.070(5) 0.034(4) 0.018(3) -0.008(3) -0.002(3)
C11 0.037(3) 0.079(5) 0.030(3) 0.022(3) -0.007(3) 0.001(4)
C12 0.038(3) 0.069(5) 0.043(4) 0.019(4) 0.006(3) 0.006(3)
C13 0.048(4) 0.077(5) 0.045(4) 0.025(4) -0.009(3) 0.012(4)
C14 0.060(4) 0.072(5) 0.050(4) 0.023(4) -0.011(4) -0.020(4)
C15 0.052(4) 0.059(5) 0.051(4) 0.012(4) 0.002(4) -0.001(4)
C16 0.025(3) 0.055(4) 0.029(3) 0.004(3) 0.005(3) 0.002(3)
C17 0.033(3) 0.075(5) 0.028(3) -0.012(3) -0.003(3) 0.018(3)
C18 0.052(4) 0.092(6) 0.038(4) -0.021(4) -0.007(3) 0.037(4)
C19 0.034(3) 0.103(6) 0.033(4) -0.017(4) -0.005(3) 0.015(4)
C20 0.031(3) 0.091(6) 0.037(4) 0.004(4) -0.011(3) 0.022(4)
C21 0.040(3) 0.066(5) 0.034(4) 0.005(3) 0.003(3) 0.011(3)
C22 0.067(5) 0.111(7) 0.053(5) -0.032(5) -0.019(4) 0.033(5)
C23 0.046(4) 0.082(5) 0.044(4) -0.029(4) -0.011(3) 0.009(4)
C24 0.042(4) 0.086(6) 0.053(4) -0.032(4) -0.004(3) 0.010(4)
C25 0.049(4) 0.089(6) 0.049(4) -0.029(4) -0.010(4) -0.001(4)
C26 0.054(4) 0.063(5) 0.047(4) -0.012(4) -0.010(4) 0.014(4)
C27 0.051(4) 0.074(5) 0.045(4) -0.023(4) -0.006(3) 0.003(4)
C28 0.022(3) 0.042(4) 0.043(4) 0.014(3) -0.003(3) -0.003(3)
C29 0.044(4) 0.046(4) 0.044(4) 0.009(3) -0.001(3) 0.003(3)
C30 0.051(4) 0.050(4) 0.066(5) 0.027(4) -0.015(4) 0.005(4)
C31 0.042(4) 0.030(4) 0.081(5) -0.004(4) -0.018(4) 0.000(3)
C32 0.058(4) 0.044(4) 0.057(5) -0.006(4) -0.008(4) 0.013(4)
C33 0.046(4) 0.035(4) 0.047(4) 0.008(3) -0.020(3) -0.002(3)
C34 0.056(4) 0.043(4) 0.104(6) -0.006(4) -0.030(4) 0.008(4)
C35 0.060(4) 0.039(4) 0.096(6) -0.005(4) -0.019(4) 0.007(4)
C36 0.069(4) 0.072(4) 0.134(5) -0.018(4) -0.027(4) 0.020(4)
C37 0.078(4) 0.077(4) 0.147(4) -0.026(4) -0.022(4) 0.012(3)
C38 0.074(4) 0.080(4) 0.130(4) -0.024(4) -0.006(4) 0.007(3)
C39 0.069(4) 0.065(4) 0.112(5) -0.017(4) 0.000(4) 0.007(4)
Cl1 0.113(2) 0.114(2) 0.145(3) 0.009(2) -0.023(2) 0.0120(19)
O1 0.211(7) 0.149(7) 0.160(7) 0.007(6) -0.053(6) -0.019(6)
O2 0.230(8) 0.244(9) 0.237(9) 0.020(8) 0.050(8) -0.033(8)
O3 0.185(7) 0.188(8) 0.247(8) 0.011(7) -0.063(7) 0.059(6)
O4 0.272(9) 0.144(7) 0.197(8) -0.059(6) -0.048(7) -0.007(7)
Cl2 0.058(2) 0.108(3) 0.055(2) 0.024(2) -0.0101(18) -0.020(2)
O5 0.101(8) 0.097(8) 0.074(8) 0.018(7) -0.009(7) 0.018(7)
O6 0.074(7) 0.095(8) 0.078(8) 0.007(7) 0.009(7) -0.020(7)
O7 0.091(6) 0.120(7) 0.081(6) 0.021(6) -0.002(6) -0.014(6)
O8 0.075(6) 0.089(6) 0.074(6) 0.013(6) -0.003(6) -0.011(6)
O5' 0.091(8) 0.109(8) 0.084(8) 0.011(7) 0.005(7) -0.002(7)
O6' 0.080(6) 0.100(6) 0.068(6) 0.011(6) -0.007(6) -0.005(6)
O7' 0.078(8) 0.086(9) 0.078(9) 0.014(8) -0.002(8) -0.021(8)
O8' 0.063(7) 0.082(7) 0.055(7) 0.025(6) -0.001(6) -0.007(6)
S4 0.325(7) 0.341(7) 0.230(6) -0.081(6) -0.039(6) -0.054(6)
O9 0.276(9) 0.291(10) 0.224(9) -0.015(9) -0.050(8) -0.026(8)
C40 0.224(14) 0.289(15) 0.261(15) 0.001(12) 0.017(12) -0.049(12)
C41 0.145(12) 0.084(11) 0.107(12) -0.009(9) -0.046(10) 0.052(10)
S5 0.111(2) 0.110(2) 0.099(2) 0.0189(17) -0.0202(17) -0.0093(18)
O10 0.082(4) 0.111(5) 0.077(4) 0.006(4) -0.002(3) 0.013(4)
C42 0.181(11) 0.149(10) 0.189(12) 0.016(9) -0.030(10) 0.001(9)
C43 0.198(11) 0.171(10) 0.119(9) -0.018(8) -0.002(8) -0.062(9)
S6 0.144(4) 0.264(6) 0.148(5) -0.005(5) 0.007(4) 0.029(5)
O11 0.236(9) 0.339(10) 0.264(10) -0.020(9) 0.049(8) 0.039(9)
C44 0.198(10) 0.229(10) 0.182(10) -0.023(9) 0.002(8) 0.062(9)
C45 0.177(11) 0.213(13) 0.185(12) 0.005(10) 0.001(10) 0.032(10)
S7 0.392(8) 0.435(9) 0.316(7) -0.044(7) -0.129(7) -0.019(8)
O12 0.347(11) 0.406(11) 0.309(10) 0.012(10) -0.094(9) 0.029(10)
C46 0.149(15) 0.144(15) 0.165(15) 0.021(12) -0.005(12) 0.021(12)
C47 0.216(10) 0.138(9) 0.212(10) -0.021(8) 0.068(8) -0.018(8)
S6' 0.211(10) 0.174(9) 0.204(10) -0.006(8) 0.045(9) 0.011(9)
C46' 0.164(9) 0.211(10) 0.163(9) -0.006(9) -0.028(8) 0.049(9)

_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 N5 2.171(6) . ?
Ag1 N4 2.174(5) 4_476 ?
Ag2 N6 2.120(8) . ?
Ag2 N6 2.209(8) 3 ?
S1 C11 1.770(7) . ?
S1 C10 1.802(7) . ?
S2 C35 1.747(8) . ?
S2 C34 1.820(8) . ?
S3 C23 1.750(7) . ?
S3 C22 1.798(9) . ?
N1 C3 1.329(7) . ?
N1 C1 1.342(7) . ?
N2 C1 1.329(7) . ?
N2 C2 1.340(7) . ?
N3 C3 1.324(7) . ?
N3 C2 1.331(8) . ?
N4 C13 1.338(10) . ?
N4 C14 1.340(10) . ?
N4 Ag1 2.174(5) 4_675 ?
N5 C26 1.324(10) . ?
N5 C25 1.342(10) . ?
N6 C37 1.297(12) . ?
N6 C38 1.341(12) . ?
N6 Ag2 2.209(8) 3 ?
C1 C4 1.485(8) . ?
C2 C16 1.487(8) . ?
C3 C28 1.483(8) . ?
C4 C9 1.391(7) . ?
C4 C5 1.393(8) . ?
C5 C6 1.379(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.378(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.368(8) . ?
C7 C10 1.521(8) . ?
C8 C9 1.357(8) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C15 1.371(10) . ?
C11 C12 1.374(10) . ?
C12 C13 1.387(9) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.391(10) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.365(9) . ?
C16 C21 1.395(9) . ?
C17 C18 1.383(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.375(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.381(11) . ?
C19 C22 1.524(10) . ?
C20 C21 1.362(10) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C27 1.367(11) . ?
C23 C24 1.390(11) . ?
C24 C25 1.383(10) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.383(10) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.391(9) . ?
C28 C29 1.401(9) . ?
C29 C30 1.394(9) . ?
C29 H29A 0.9300 . ?
C30 C31 1.379(11) . ?
C30 H30A 0.9300 . ?
C31 C32 1.392(10) . ?
C31 C34 1.513(10) . ?
C32 C33 1.379(9) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C39 1.357(11) . ?
C35 C36 1.363(12) . ?
C36 C37 1.377(13) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C39 1.333(12) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
Cl1 O4 1.332(11) . ?
Cl1 O3 1.359(11) . ?
Cl1 O2 1.375(13) . ?
Cl1 O1 1.416(10) . ?
Cl2 O8 1.156(10) . ?
Cl2 O6 1.179(10) . ?
Cl2 O5 1.182(10) . ?
Cl2 O7 1.193(11) . ?
O6' O8' 1.57(4) . ?
S4 O9 1.381(12) . ?
S4 C40 1.759(13) . ?
S4 C41 1.769(13) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
S5 O10 1.464(6) . ?
S5 C43 1.748(11) . ?
S5 C42 1.748(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
S6 O11 1.376(12) . ?
S6 C45 1.741(13) . ?
S6 C44 1.803(13) . ?
S7 O12 1.473(14) . ?
S7 C47 1.732(13) . ?
S7 C46 1.756(16) . ?

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
N5 Ag1 N4 177.0(2) . 4_476 ?
N6 Ag2 N6 150.92(14) . 3 ?
C11 S1 C10 104.1(3) . . ?
C35 S2 C34 102.2(4) . . ?
C23 S3 C22 104.4(4) . . ?
C3 N1 C1 114.6(5) . . ?
C1 N2 C2 114.4(5) . . ?
C3 N3 C2 115.1(5) . . ?
C13 N4 C14 116.0(6) . . ?
C13 N4 Ag1 123.7(5) . 4_675 ?
C14 N4 Ag1 119.4(5) . 4_675 ?
C26 N5 C25 116.3(6) . . ?
C26 N5 Ag1 122.5(5) . . ?
C25 N5 Ag1 120.6(5) . . ?
C37 N6 C38 114.8(8) . . ?
C37 N6 Ag2 127.2(7) . . ?
C38 N6 Ag2 115.9(6) . . ?
C37 N6 Ag2 116.6(7) . 3 ?
C38 N6 Ag2 126.8(7) . 3 ?
Ag2 N6 Ag2 29.08(13) . 3 ?
N2 C1 N1 125.3(5) . . ?
N2 C1 C4 117.4(5) . . ?
N1 C1 C4 117.3(5) . . ?
N3 C2 N2 125.1(5) . . ?
N3 C2 C16 118.3(5) . . ?
N2 C2 C16 116.5(5) . . ?
N3 C3 N1 125.4(5) . . ?
N3 C3 C28 117.3(5) . . ?
N1 C3 C28 117.3(5) . . ?
C9 C4 C5 118.0(5) . . ?
C9 C4 C1 121.0(5) . . ?
C5 C4 C1 121.0(5) . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C7 C6 C5 121.5(6) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 C10 121.4(6) . . ?
C6 C7 C10 120.2(6) . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C4 121.2(5) . . ?
C8 C9 H9A 119.4 . . ?
C4 C9 H9A 119.4 . . ?
C7 C10 S1 114.3(4) . . ?
C7 C10 H10A 108.7 . . ?
S1 C10 H10A 108.7 . . ?
C7 C10 H10B 108.7 . . ?
S1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C15 C11 C12 118.7(6) . . ?
C15 C11 S1 116.7(6) . . ?
C12 C11 S1 124.6(6) . . ?
C11 C12 C13 119.3(7) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
N4 C13 C12 123.4(7) . . ?
N4 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
N4 C14 C15 124.2(7) . . ?
N4 C14 H14A 117.9 . . ?
C15 C14 H14A 117.9 . . ?
C11 C15 C14 118.3(7) . . ?
C11 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C17 C16 C21 118.8(6) . . ?
C17 C16 C2 121.1(5) . . ?
C21 C16 C2 120.0(6) . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 117.8(7) . . ?
C18 C19 C22 123.5(7) . . ?
C20 C19 C22 118.6(6) . . ?
C21 C20 C19 121.7(6) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C16 120.1(7) . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
C19 C22 S3 116.7(6) . . ?
C19 C22 H22A 108.1 . . ?
S3 C22 H22A 108.1 . . ?
C19 C22 H22B 108.1 . . ?
S3 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C27 C23 C24 116.0(7) . . ?
C27 C23 S3 119.0(6) . . ?
C24 C23 S3 125.0(6) . . ?
C25 C24 C23 119.4(8) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
N5 C25 C24 123.9(8) . . ?
N5 C25 H25A 118.1 . . ?
C24 C25 H25A 118.1 . . ?
N5 C26 C27 122.9(7) . . ?
N5 C26 H26A 118.6 . . ?
C27 C26 H26A 118.6 . . ?
C23 C27 C26 121.5(7) . . ?
C23 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C33 C28 C29 119.0(6) . . ?
C33 C28 C3 120.3(5) . . ?
C29 C28 C3 120.6(6) . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C31 C30 C29 120.6(7) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 119.6(6) . . ?
C30 C31 C34 120.4(7) . . ?
C32 C31 C34 120.0(7) . . ?
C33 C32 C31 120.2(7) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C28 120.8(6) . . ?
C32 C33 H33A 119.6 . . ?
C28 C33 H33A 119.6 . . ?
C31 C34 S2 105.2(5) . . ?
C31 C34 H34A 110.7 . . ?
S2 C34 H34A 110.7 . . ?
C31 C34 H34B 110.7 . . ?
S2 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
C39 C35 C36 118.3(8) . . ?
C39 C35 S2 117.7(6) . . ?
C36 C35 S2 123.9(6) . . ?
C35 C36 C37 116.1(9) . . ?
C35 C36 H36A 121.9 . . ?
C37 C36 H36A 121.9 . . ?
N6 C37 C36 126.7(10) . . ?
N6 C37 H37A 116.6 . . ?
C36 C37 H37A 116.6 . . ?
C39 C38 N6 123.2(9) . . ?
C39 C38 H38A 118.4 . . ?
N6 C38 H38A 118.4 . . ?
C38 C39 C35 120.7(9) . . ?
C38 C39 H39A 119.7 . . ?
C35 C39 H39A 119.7 . . ?
O4 Cl1 O3 109.4(8) . . ?
O4 Cl1 O2 122.2(9) . . ?
O3 Cl1 O2 102.6(8) . . ?
O4 Cl1 O1 112.9(7) . . ?
O3 Cl1 O1 106.3(8) . . ?
O2 Cl1 O1 102.0(8) . . ?
O8 Cl2 O6 113.3(9) . . ?
O8 Cl2 O5 109.0(8) . . ?
O6 Cl2 O5 110.8(8) . . ?
O8 Cl2 O7 108.9(9) . . ?
O6 Cl2 O7 107.1(8) . . ?
O5 Cl2 O7 107.6(8) . . ?
O9 S4 C40 98.2(10) . . ?
O9 S4 C41 106.4(11) . . ?
C40 S4 C41 94.6(8) . . ?
S4 C40 H40A 109.5 . . ?
S4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S4 C41 H41A 109.5 . . ?
S4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O10 S5 C43 107.2(6) . . ?
O10 S5 C42 106.5(6) . . ?
C43 S5 C42 93.9(7) . . ?
S5 C42 H42A 109.5 . . ?
S5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
S5 C43 H43A 109.5 . . ?
S5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O11 S6 C45 98.5(9) . . ?
O11 S6 C44 95.9(10) . . ?
C45 S6 C44 96.0(9) . . ?
O12 S7 C47 82.1(11) . . ?
O12 S7 C46 100.4(12) . . ?
C47 S7 C46 97.9(13) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.120