# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Complex3-Ag4I
_database_code_depnum_ccdc_archive 'CCDC 1527296'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H42 Ag4 F9 I N14 O10 S3'
_chemical_formula_weight         1764.49

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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   26.256(5)
_cell_length_b                   21.160(4)
_cell_length_c                   10.086(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5603.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11574
_cell_measurement_theta_min      0.7755
_cell_measurement_theta_max      31.2939

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3440
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23507
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5068
_reflns_number_gt                4328
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_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)+(0.0140P)²+58.3162P] 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         5068
_refine_ls_number_parameters     491
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.206
_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 0.55885(4) 0.2500 0.38383(14) 0.0521(3) Uani 1 2 d S . .
Ag2 Ag 0.39499(3) 0.16009(4) 0.40436(12) 0.0729(4) Uani 1 1 d . . .
Ag3 Ag 0.47754(15) 0.2851(3) 0.5586(4) 0.0552(18) Uani 0.323(8) 1 d P . 1
Ag3' Ag 0.4620(6) 0.2500 0.5908(13) 0.117(4) Uani 0.355(16) 2 d SP . 2
I1 I 0.45962(3) 0.2500 0.30466(10) 0.0474(3) Uani 1 2 d S . 2
N1 N 0.6728(4) 0.2500 0.5189(11) 0.040(3) Uani 1 2 d S . 2
N2 N 0.6236(3) 0.1782(3) 0.3939(7) 0.0365(17) Uani 1 1 d . . 2
N3 N 0.5717(3) 0.1079(3) 0.2776(7) 0.0381(18) Uani 1 1 d . . 2
N4 N 0.4915(3) 0.0640(3) 0.2932(7) 0.0318(16) Uani 1 1 d . . 2
N5 N 0.4127(3) 0.0151(3) 0.2915(7) 0.0367(17) Uani 1 1 d . . 2
N6 N 0.3433(3) 0.0745(3) 0.3687(7) 0.0343(17) Uani 1 1 d . . 2
N7 N 0.2767(3) 0.1411(3) 0.4369(7) 0.0384(18) Uani 1 1 d . . 2
N8 N 0.2795(4) 0.2500 0.4282(11) 0.038(3) Uani 1 2 d S . 2
C1 C 0.7071(6) 0.2500 0.6361(15) 0.060(4) Uani 1 2 d S . 2
H1A H 0.7083 0.2083 0.6737 0.090 Uiso 0.50 1 calc PR . 2
H1B H 0.6945 0.2792 0.7010 0.090 Uiso 0.50 1 calc PR . 2
H1C H 0.7407 0.2624 0.6093 0.090 Uiso 0.50 1 calc PR . 2
C2 C 0.6681(3) 0.1918(4) 0.4522(9) 0.037(2) Uani 1 1 d . . 2
C3 C 0.7093(3) 0.1495(5) 0.4526(9) 0.044(2) Uani 1 1 d . . 2
H3A H 0.7398 0.1599 0.4939 0.053 Uiso 1 1 calc R . 2
C4 C 0.7032(4) 0.0926(5) 0.3907(11) 0.052(3) Uani 1 1 d . . 2
H4A H 0.7300 0.0640 0.3884 0.063 Uiso 1 1 calc R . 2
C5 C 0.6576(4) 0.0774(4) 0.3319(11) 0.051(3) Uani 1 1 d . . 2
H5A H 0.6528 0.0386 0.2906 0.061 Uiso 1 1 calc R . 2
C6 C 0.6197(3) 0.1217(4) 0.3363(8) 0.033(2) Uani 1 1 d . . 2
C7 C 0.5724(4) 0.0813(5) 0.1430(10) 0.056(3) Uani 1 1 d . . 2
H7A H 0.5381 0.0740 0.1136 0.083 Uiso 1 1 calc R . 2
H7B H 0.5907 0.0420 0.1434 0.083 Uiso 1 1 calc R . 2
H7C H 0.5888 0.1104 0.0839 0.083 Uiso 1 1 calc R . 2
C8 C 0.5302(3) 0.0918(4) 0.3572(8) 0.0311(19) Uani 1 1 d . . 2
C9 C 0.5295(3) 0.1043(4) 0.4942(9) 0.033(2) Uani 1 1 d . . 2
H9A H 0.5571 0.1230 0.5366 0.039 Uiso 1 1 calc R . 2
C10 C 0.4861(3) 0.0876(4) 0.5630(9) 0.034(2) Uani 1 1 d . . 2
H10A H 0.4843 0.0957 0.6535 0.041 Uiso 1 1 calc R . 2
C11 C 0.4454(3) 0.0590(4) 0.5005(9) 0.032(2) Uani 1 1 d . . 2
H11A H 0.4161 0.0475 0.5467 0.039 Uiso 1 1 calc R . 2
C12 C 0.4503(3) 0.0481(4) 0.3642(8) 0.0297(19) Uani 1 1 d . . 2
C13 C 0.4274(4) -0.0259(4) 0.1821(10) 0.048(3) Uani 1 1 d . . 2
H13A H 0.3975 -0.0444 0.1434 0.072 Uiso 1 1 calc R . 2
H13B H 0.4494 -0.0588 0.2144 0.072 Uiso 1 1 calc R . 2
H13C H 0.4451 -0.0016 0.1162 0.072 Uiso 1 1 calc R . 2
C14 C 0.3607(3) 0.0192(4) 0.3227(8) 0.0332(19) Uani 1 1 d . . 2
C15 C 0.3283(4) -0.0321(4) 0.3002(10) 0.043(2) Uani 1 1 d . . 2
H15A H 0.3408 -0.0697 0.2651 0.052 Uiso 1 1 calc R . 2
C16 C 0.2776(4) -0.0256(4) 0.3311(10) 0.049(3) Uani 1 1 d . . 2
H16A H 0.2556 -0.0594 0.3190 0.058 Uiso 1 1 calc R . 2
C17 C 0.2593(4) 0.0307(4) 0.3797(10) 0.047(2) Uani 1 1 d . . 2
H17A H 0.2251 0.0352 0.4018 0.057 Uiso 1 1 calc R . 2
C18 C 0.2934(3) 0.0811(4) 0.3952(9) 0.036(2) Uani 1 1 d . . 2
C19 C 0.2389(4) 0.1456(5) 0.5399(12) 0.070(4) Uani 1 1 d . . 2
H19A H 0.2322 0.1042 0.5751 0.104 Uiso 1 1 calc R . 2
H19B H 0.2081 0.1629 0.5039 0.104 Uiso 1 1 calc R . 2
H19C H 0.2513 0.1725 0.6094 0.104 Uiso 1 1 calc R . 2
C20 C 0.2894(3) 0.1959(4) 0.3674(9) 0.033(2) Uani 1 1 d . . 2
C21 C 0.3099(3) 0.1934(4) 0.2391(8) 0.0311(19) Uani 1 1 d . . 2
H21A H 0.3167 0.1550 0.1978 0.037 Uiso 1 1 calc R . 2
C22 C 0.3196(4) 0.2500 0.1767(14) 0.036(3) Uani 1 2 d S . 2
H22A H 0.3329 0.2500 0.0912 0.044 Uiso 1 2 calc SR . 2
S1 S 0.5707(2) 0.2500 0.7663(5) 0.0881(16) Uani 1 2 d S . 2
O1 O 0.5208(8) 0.2280(12) 0.730(2) 0.158(16) Uani 0.50 1 d P . 2
O2 O 0.5997(5) 0.3087(5) 0.7459(14) 0.151(5) Uani 1 1 d . . 2
F11 F 0.6045(8) 0.2500 1.0029(18) 0.228(11) Uani 1 2 d S . 2
F12 F 0.5377(4) 0.1999(6) 0.9771(13) 0.177(5) Uani 1 1 d . . 2
C23 C 0.5668(8) 0.2500 0.943(3) 0.096(7) Uani 1 2 d S . 2
S2 S 0.35486(17) 0.0972(2) 0.8889(5) 0.0329(15) Uani 0.476(7) 1 d PD A 1
O3 O 0.3221(6) 0.1493(7) 0.9156(16) 0.065(5) Uani 0.476(7) 1 d PD A 1
O4 O 0.3443(5) 0.0408(6) 0.9611(14) 0.063(5) Uani 0.476(7) 1 d PD A 1
O5 O 0.3663(6) 0.0876(7) 0.7515(14) 0.039(4) Uani 0.476(7) 1 d PD A 1
C24 C 0.4148(8) 0.1226(7) 0.9560(16) 0.033(5) Uiso 0.476(7) 1 d PD A 1
F21 F 0.4132(5) 0.1318(6) 1.0861(12) 0.070(4) Uani 0.476(7) 1 d PD A 1
F22 F 0.4304(7) 0.1771(7) 0.904(2) 0.081(7) Uani 0.476(7) 1 d PD A 1
F23 F 0.4521(5) 0.0814(6) 0.9364(14) 0.049(4) Uani 0.476(7) 1 d PD A 1
O1W O 0.3876(7) 0.1966(8) 0.6181(17) 0.053(4) Uani 0.50 1 d P . 1
S2' S 0.35329(19) 0.1360(2) 0.7666(6) 0.0508(17) Uani 0.524(7) 1 d PD A 2
O3' O 0.3093(6) 0.1652(7) 0.824(2) 0.081(6) Uani 0.524(7) 1 d PD A 2
O4' O 0.3820(7) 0.1734(7) 0.6759(17) 0.055(5) Uani 0.524(7) 1 d PD A 2
O5' O 0.3463(7) 0.0709(7) 0.728(2) 0.072(7) Uani 0.524(7) 1 d PD A 2
C24' C 0.3948(8) 0.1299(8) 0.905(2) 0.070(8) Uani 0.524(7) 1 d PD A 2
F21' F 0.3732(7) 0.0989(7) 1.0062(16) 0.107(7) Uani 0.524(7) 1 d PD A 2
F22' F 0.4082(7) 0.1867(9) 0.952(2) 0.100(8) Uani 0.524(7) 1 d PD A 2
F23' F 0.4383(6) 0.0992(7) 0.8780(16) 0.082(5) Uani 0.524(7) 1 d PD A 2


_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 N2 2.282(7) 7_565 ?
Ag1 N2 2.282(7) . ?
Ag1 I1 2.7249(14) . ?
Ag1 Ag3 2.867(4) . ?
Ag1 Ag3 2.867(4) 7_565 ?
Ag1 Ag3' 3.291(19) . ?
Ag2 N6 2.292(7) . ?
Ag2 O1W 2.298(18) . ?
Ag2 C11 2.696(8) . ?
Ag2 I1 2.7405(11) . ?
Ag2 Ag3 2.909(4) 7_565 ?
Ag2 Ag3' 3.201(5) . ?
Ag3 Ag3 1.486(13) 7_565 ?
Ag3 O1W 2.47(2) 7_565 ?
Ag3 Ag2 2.909(4) 7_565 ?
Ag3' O1 2.138(19) 7_565 ?
Ag3' O1 2.138(19) . ?
Ag3' I1 2.886(13) . ?
Ag3' Ag2 3.201(5) 7_565 ?
I1 Ag2 2.7406(11) 7_565 ?
N1 C2 1.408(10) . ?
N1 C2 1.408(10) 7_565 ?
N1 C1 1.486(16) . ?
N2 C6 1.334(10) . ?
N2 C2 1.339(10) . ?
N3 C8 1.394(11) . ?
N3 C6 1.424(11) . ?
N3 C7 1.470(11) . ?
N4 C8 1.340(10) . ?
N4 C12 1.341(10) . ?
N5 C14 1.404(10) . ?
N5 C12 1.414(10) . ?
N5 C13 1.456(10) . ?
N6 C14 1.338(10) . ?
N6 C18 1.344(10) . ?
N7 C20 1.396(11) . ?
N7 C18 1.408(11) . ?
N7 C19 1.440(11) . ?
N8 C20 1.324(10) . ?
N8 C20 1.324(10) 7_565 ?
C2 C3 1.403(11) . ?
C3 C4 1.365(13) . ?
C4 C5 1.373(13) . ?
C5 C6 1.368(12) . ?
C8 C9 1.407(12) . ?
C9 C10 1.380(11) . ?
C10 C11 1.382(11) . ?
C11 C12 1.400(12) . ?
C14 C15 1.397(11) . ?
C15 C16 1.374(13) . ?
C16 C17 1.375(13) . ?
C17 C18 1.401(12) . ?
C20 C21 1.402(12) . ?
C21 C22 1.377(10) . ?
C22 C21 1.377(10) 7_565 ?
S1 O1 1.44(2) . ?
S1 O1 1.44(2) 7_565 ?
S1 O2 1.471(11) . ?
S1 O2 1.471(11) 7_565 ?
S1 C23 1.78(3) . ?
O1 O1 0.93(5) 7_565 ?
F11 C23 1.16(2) . ?
F12 C23 1.351(15) . ?
C23 F12 1.351(15) 7_565 ?
S2 O3 1.424(13) . ?
S2 O4 1.425(12) . ?
S2 O5 1.432(14) . ?
S2 C24 1.80(2) . ?
C24 F23 1.326(17) . ?
C24 F21 1.328(16) . ?
C24 F22 1.332(16) . ?
O1W Ag3 2.47(2) 7_565 ?
S2' O4' 1.425(12) . ?
S2' O3' 1.432(12) . ?
S2' O5' 1.445(13) . ?
S2' C24' 1.78(3) . ?
C24' F22' 1.339(18) . ?
C24' F21' 1.340(17) . ?
C24' F23' 1.342(17) . ?

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
N2 Ag1 N2 83.4(3) 7_565 . ?
N2 Ag1 I1 136.52(18) 7_565 . ?
N2 Ag1 I1 136.52(18) . . ?
N2 Ag1 Ag3 110.8(2) 7_565 . ?
N2 Ag1 Ag3 134.4(2) . . ?
I1 Ag1 Ag3 57.87(7) . . ?
N2 Ag1 Ag3 134.4(2) 7_565 7_565 ?
N2 Ag1 Ag3 110.8(2) . 7_565 ?
I1 Ag1 Ag3 57.87(7) . 7_565 ?
Ag3 Ag1 Ag3 30.1(3) . 7_565 ?
N2 Ag1 Ag3' 123.2(2) 7_565 . ?
N2 Ag1 Ag3' 123.2(2) . . ?
I1 Ag1 Ag3' 56.40(11) . . ?
Ag3 Ag1 Ag3' 15.03(14) . . ?
Ag3 Ag1 Ag3' 15.03(14) 7_565 . ?
N6 Ag2 O1W 111.3(5) . . ?
N6 Ag2 C11 73.7(2) . . ?
O1W Ag2 C11 88.3(5) . . ?
N6 Ag2 I1 149.06(18) . . ?
O1W Ag2 I1 99.4(5) . . ?
C11 Ag2 I1 112.28(18) . . ?
N6 Ag2 Ag3 147.2(2) . 7_565 ?
O1W Ag2 Ag3 55.1(5) . 7_565 ?
C11 Ag2 Ag3 76.0(2) . 7_565 ?
I1 Ag2 Ag3 57.19(9) . 7_565 ?
N6 Ag2 Ag3' 152.5(3) . . ?
O1W Ag2 Ag3' 45.2(6) . . ?
C11 Ag2 Ag3' 89.5(2) . . ?
I1 Ag2 Ag3' 57.5(3) . . ?
Ag3 Ag2 Ag3' 16.20(15) 7_565 . ?
Ag3 Ag3 O1W 99.0(4) 7_565 7_565 ?
Ag3 Ag3 Ag1 74.98(14) 7_565 . ?
O1W Ag3 Ag1 154.6(4) 7_565 . ?
Ag3 Ag3 Ag2 113.48(13) 7_565 7_565 ?
O1W Ag3 Ag2 49.8(4) 7_565 7_565 ?
Ag1 Ag3 Ag2 109.23(13) . 7_565 ?
O1 Ag3' O1 25.1(14) 7_565 . ?
O1 Ag3' I1 132.2(10) 7_565 . ?
O1 Ag3' I1 132.2(10) . . ?
O1 Ag3' Ag2 155.7(7) 7_565 . ?
O1 Ag3' Ag2 130.8(7) . . ?
I1 Ag3' Ag2 53.21(13) . . ?
O1 Ag3' Ag2 130.8(7) 7_565 7_565 ?
O1 Ag3' Ag2 155.7(7) . 7_565 ?
I1 Ag3' Ag2 53.21(13) . 7_565 ?
Ag2 Ag3' Ag2 72.94(13) . 7_565 ?
O1 Ag3' Ag1 81.8(9) 7_565 . ?
O1 Ag3' Ag1 81.8(9) . . ?
I1 Ag3' Ag1 51.9(3) . . ?
Ag2 Ag3' Ag1 93.0(4) . . ?
Ag2 Ag3' Ag1 93.0(4) 7_565 . ?
Ag1 I1 Ag2 118.98(4) . . ?
Ag1 I1 Ag2 118.98(4) . 7_565 ?
Ag2 I1 Ag2 87.93(4) . 7_565 ?
Ag1 I1 Ag3' 71.7(3) . . ?
Ag2 I1 Ag3' 69.3(2) . . ?
Ag2 I1 Ag3' 69.3(2) 7_565 . ?
C2 N1 C2 121.9(11) . 7_565 ?
C2 N1 C1 115.7(6) . . ?
C2 N1 C1 115.7(6) 7_565 . ?
C6 N2 C2 116.8(7) . . ?
C6 N2 Ag1 121.3(6) . . ?
C2 N2 Ag1 121.8(6) . . ?
C8 N3 C6 120.1(7) . . ?
C8 N3 C7 116.7(7) . . ?
C6 N3 C7 116.8(7) . . ?
C8 N4 C12 117.7(7) . . ?
C14 N5 C12 122.1(7) . . ?
C14 N5 C13 117.7(7) . . ?
C12 N5 C13 120.1(7) . . ?
C14 N6 C18 119.5(7) . . ?
C14 N6 Ag2 122.9(5) . . ?
C18 N6 Ag2 117.6(5) . . ?
C20 N7 C18 121.7(7) . . ?
C20 N7 C19 118.2(7) . . ?
C18 N7 C19 119.3(7) . . ?
C20 N8 C20 119.5(11) . 7_565 ?
N2 C2 C3 122.4(9) . . ?
N2 C2 N1 118.3(8) . . ?
C3 C2 N1 119.3(9) . . ?
C4 C3 C2 118.1(9) . . ?
C3 C4 C5 120.4(9) . . ?
C6 C5 C4 117.3(9) . . ?
N2 C6 C5 124.9(9) . . ?
N2 C6 N3 115.7(7) . . ?
C5 C6 N3 119.4(8) . . ?
N4 C8 N3 114.9(7) . . ?
N4 C8 C9 123.0(8) . . ?
N3 C8 C9 122.0(8) . . ?
C10 C9 C8 117.2(8) . . ?
C9 C10 C11 121.5(8) . . ?
C10 C11 C12 116.7(8) . . ?
C10 C11 Ag2 101.3(5) . . ?
C12 C11 Ag2 79.8(5) . . ?
N4 C12 C11 123.9(8) . . ?
N4 C12 N5 114.2(7) . . ?
C11 C12 N5 121.8(8) . . ?
N6 C14 C15 121.8(8) . . ?
N6 C14 N5 117.6(7) . . ?
C15 C14 N5 120.4(8) . . ?
C16 C15 C14 118.3(8) . . ?
C17 C16 C15 120.5(8) . . ?
C16 C17 C18 118.3(9) . . ?
N6 C18 C17 121.5(8) . . ?
N6 C18 N7 117.2(7) . . ?
C17 C18 N7 121.3(8) . . ?
N8 C20 N7 116.0(8) . . ?
N8 C20 C21 122.4(8) . . ?
N7 C20 C21 121.6(8) . . ?
C22 C21 C20 117.4(8) . . ?
C21 C22 C21 120.9(12) . 7_565 ?
O1 S1 O1 38(2) . 7_565 ?
O1 S1 O2 135.1(12) . . ?
O1 S1 O2 99.3(11) 7_565 . ?
O1 S1 O2 99.3(11) . 7_565 ?
O1 S1 O2 135.1(12) 7_565 7_565 ?
O2 S1 O2 115.2(9) . 7_565 ?
O1 S1 C23 101.7(12) . . ?
O1 S1 C23 101.7(12) 7_565 . ?
O2 S1 C23 99.8(7) . . ?
O2 S1 C23 99.8(7) 7_565 . ?
O1 O1 S1 71.1(10) 7_565 . ?
O1 O1 Ag3' 77.4(7) 7_565 . ?
S1 O1 Ag3' 139.1(18) . . ?
F11 C23 F12 110.3(17) . . ?
F11 C23 F12 110.3(17) . 7_565 ?
F12 C23 F12 103.3(18) . 7_565 ?
F11 C23 S1 118(2) . . ?
F12 C23 S1 106.8(14) . . ?
F12 C23 S1 106.8(14) 7_565 . ?
O3 S2 O4 115.7(8) . . ?
O3 S2 O5 114.8(9) . . ?
O4 S2 O5 114.6(8) . . ?
O3 S2 C24 103.0(9) . . ?
O4 S2 C24 103.3(8) . . ?
O5 S2 C24 102.9(8) . . ?
F23 C24 F21 105.5(14) . . ?
F23 C24 F22 106.5(14) . . ?
F21 C24 F22 105.9(14) . . ?
F23 C24 S2 113.1(12) . . ?
F21 C24 S2 112.9(13) . . ?
F22 C24 S2 112.4(15) . . ?
Ag2 O1W Ag3 75.1(6) . 7_565 ?
O4' S2' O3' 116.6(9) . . ?
O4' S2' O5' 115.0(9) . . ?
O3' S2' O5' 114.8(8) . . ?
O4' S2' C24' 102.7(10) . . ?
O3' S2' C24' 101.9(10) . . ?
O5' S2' C24' 102.9(11) . . ?
F22' C24' F21' 106.4(18) . . ?
F22' C24' F23' 106.5(18) . . ?
F21' C24' F23' 106.1(16) . . ?
F22' C24' S2' 112.0(18) . . ?
F21' C24' S2' 111.9(18) . . ?
F23' C24' S2' 113.4(16) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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_Complex1-Ag3Cl
_database_code_depnum_ccdc_archive 'CCDC 1527294'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H46 Ag4 Cl F9 N14 O10 S3'
_chemical_formula_weight         1689.08

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'
F F 0.0171 0.0103 '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)/n

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

_cell_length_a                   24.864(5)
_cell_length_b                   10.112(2)
_cell_length_c                   24.940(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.19(3)
_cell_angle_gamma                90.00
_cell_volume                     5720(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20155
_cell_measurement_theta_min      1.5052
_cell_measurement_theta_max      31.2822

_exptl_crystal_description       rod
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21970
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9994
_reflns_number_gt                8482
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_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)+(0.0376P)²+52.6152P] where P=(Fo²+2Fc²)/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         9994
_refine_ls_number_parameters     782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1793
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.001
_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 0.07964(3) 0.15715(8) 0.42583(3) 0.0327(2) Uani 1 1 d . A .
Ag2 Ag 0.25257(6) 0.1315(3) 0.39895(7) 0.0426(7) Uani 0.894(8) 1 d P A 1
Ag2' Ag 0.2613(5) 0.213(3) 0.4108(5) 0.049(5) Uani 0.106(8) 1 d P A 2
Ag3 Ag 0.25985(4) 0.18710(10) 0.55495(4) 0.0418(3) Uani 1 1 d . A .
Ag4 Ag 0.12272(4) 0.15343(8) 0.27550(4) 0.0419(3) Uani 1 1 d . A .
Cl1 Cl 0.18934(12) 0.1901(3) 0.45055(12) 0.0439(7) Uani 1 1 d . . .
N1 N 0.3106(4) 0.1512(9) 0.3508(4) 0.035(2) Uani 1 1 d . . .
C1 C 0.2902(5) 0.2009(11) 0.2961(5) 0.035(3) Uani 1 1 d . A .
C2 C 0.3204(5) 0.1897(10) 0.2602(5) 0.039(3) Uani 1 1 d . . .
H2A H 0.3046 0.2224 0.2220 0.046 Uiso 1 1 calc R A .
C3 C 0.3745(6) 0.1285(11) 0.2830(6) 0.046(3) Uani 1 1 d . A .
H3A H 0.3959 0.1185 0.2602 0.056 Uiso 1 1 calc R . .
C4 C 0.3968(5) 0.0818(12) 0.3403(6) 0.046(3) Uani 1 1 d . . .
H4A H 0.4336 0.0412 0.3564 0.055 Uiso 1 1 calc R A .
C5 C 0.3639(5) 0.0962(11) 0.3738(5) 0.038(3) Uani 1 1 d . A .
N2 N 0.3853(4) 0.0473(10) 0.4309(4) 0.045(3) Uani 1 1 d . . .
C6 C 0.4128(8) -0.0849(17) 0.4443(7) 0.099(7) Uani 1 1 d . A .
H6A H 0.4258 -0.1028 0.4855 0.149 Uiso 1 1 calc R . .
H6B H 0.4460 -0.0875 0.4340 0.149 Uiso 1 1 calc R . .
H6C H 0.3846 -0.1505 0.4221 0.149 Uiso 1 1 calc R . .
N3 N 0.3822(4) 0.0357(9) 0.5224(4) 0.035(2) Uani 1 1 d . . .
C7 C 0.3770(5) 0.1129(12) 0.4760(6) 0.047(3) Uani 1 1 d . A .
C8 C 0.3662(5) 0.2507(12) 0.4763(5) 0.047(3) Uani 1 1 d . . .
H8A H 0.3624 0.3023 0.4441 0.056 Uiso 1 1 calc R A 2
C9 C 0.3614(5) 0.3076(12) 0.5236(5) 0.045(3) Uani 1 1 d . A .
H9A H 0.3537 0.3976 0.5233 0.053 Uiso 1 1 calc R . .
C10 C 0.3681(5) 0.2303(12) 0.5727(5) 0.044(3) Uani 1 1 d . . .
H10A H 0.3665 0.2675 0.6062 0.053 Uiso 1 1 calc R A .
C11 C 0.3774(5) 0.0925(12) 0.5689(5) 0.040(3) Uani 1 1 d . A .
N4 N 0.3880(4) 0.0030(10) 0.6157(4) 0.042(2) Uani 1 1 d . . .
C12 C 0.4323(6) -0.0976(14) 0.6251(7) 0.069(4) Uani 1 1 d . A .
H12A H 0.4352 -0.1526 0.6576 0.103 Uiso 1 1 calc R . .
H12B H 0.4696 -0.0563 0.6336 0.103 Uiso 1 1 calc R . .
H12C H 0.4214 -0.1508 0.5903 0.103 Uiso 1 1 calc R . .
N5 N 0.3102(3) 0.0735(8) 0.6412(4) 0.029(2) Uani 1 1 d . . .
C13 C 0.3641(5) 0.0172(11) 0.6575(5) 0.037(3) Uani 1 1 d . A .
C14 C 0.3950(5) -0.0292(12) 0.7146(5) 0.043(3) Uani 1 1 d . . .
H14A H 0.4327 -0.0640 0.7258 0.052 Uiso 1 1 calc R A .
C15 C 0.3700(5) -0.0237(11) 0.7542(5) 0.042(3) Uani 1 1 d . A .
H15A H 0.3903 -0.0562 0.7921 0.050 Uiso 1 1 calc R . .
C16 C 0.3141(5) 0.0308(11) 0.7374(5) 0.036(3) Uani 1 1 d . . .
H16A H 0.2962 0.0352 0.7636 0.043 Uiso 1 1 calc R A .
C17 C 0.2864(4) 0.0776(10) 0.6815(4) 0.030(2) Uani 1 1 d . A .
N6 N 0.2314(4) 0.1356(9) 0.6633(4) 0.035(2) Uani 1 1 d . . .
C18 C 0.2203(5) 0.2227(12) 0.7052(5) 0.046(3) Uani 1 1 d . A .
H18A H 0.2569 0.2423 0.7377 0.069 Uiso 1 1 calc R . .
H18B H 0.1943 0.1790 0.7192 0.069 Uiso 1 1 calc R . .
H18C H 0.2024 0.3034 0.6858 0.069 Uiso 1 1 calc R . .
N7 N 0.1356(4) 0.1770(8) 0.5969(3) 0.029(2) Uani 1 1 d . . .
C19 C 0.1827(4) 0.1006(10) 0.6125(5) 0.032(2) Uani 1 1 d . A .
C20 C 0.1834(4) -0.0138(10) 0.5804(4) 0.030(2) Uani 1 1 d . . .
H20A H 0.2171 -0.0650 0.5902 0.037 Uiso 1 1 calc R A .
C21 C 0.1304(4) -0.0461(9) 0.5329(4) 0.027(2) Uani 1 1 d . A .
H21A H 0.1286 -0.1232 0.5118 0.032 Uiso 1 1 calc R . .
C22 C 0.0807(4) 0.0326(10) 0.5162(4) 0.029(2) Uani 1 1 d . . .
H22A H 0.0458 0.0126 0.4842 0.035 Uiso 1 1 calc R A .
C23 C 0.0869(4) 0.1470(10) 0.5519(4) 0.028(2) Uani 1 1 d . A .
N8 N 0.0387(4) 0.2332(9) 0.5421(4) 0.031(2) Uani 1 1 d . . .
C24 C 0.0404(5) 0.2999(13) 0.5958(5) 0.048(3) Uani 1 1 d . A .
H24A H 0.0042 0.2836 0.5998 0.058 Uiso 1 1 calc R . .
H24B H 0.0454 0.3934 0.5928 0.058 Uiso 1 1 calc R . .
H24C H 0.0728 0.2659 0.6296 0.058 Uiso 1 1 calc R . .
N9 N -0.0079(3) 0.2117(8) 0.4390(3) 0.0230(17) Uani 1 1 d . . .
C25 C -0.0077(4) 0.2609(10) 0.4896(4) 0.029(2) Uani 1 1 d . A .
C26 C -0.0523(5) 0.3495(11) 0.4885(5) 0.039(3) Uani 1 1 d . . .
H26A H -0.0500 0.3896 0.5229 0.047 Uiso 1 1 calc R A .
C27 C -0.0987(5) 0.3750(12) 0.4361(5) 0.043(3) Uani 1 1 d . A .
H27A H -0.1285 0.4324 0.4346 0.052 Uiso 1 1 calc R . .
C28 C -0.1013(5) 0.3154(12) 0.3854(5) 0.042(3) Uani 1 1 d . . .
H28A H -0.1336 0.3283 0.3499 0.050 Uiso 1 1 calc R A .
C29 C -0.0549(4) 0.2364(10) 0.3883(5) 0.029(2) Uani 1 1 d . A .
N10 N -0.0563(4) 0.1726(9) 0.3366(4) 0.033(2) Uani 1 1 d . . .
C30 C -0.1114(5) 0.1010(12) 0.3034(5) 0.042(3) Uani 1 1 d . A .
H30A H -0.1093 0.0599 0.2696 0.063 Uiso 1 1 calc R . .
H30B H -0.1439 0.1619 0.2909 0.063 Uiso 1 1 calc R . .
H30C H -0.1171 0.0344 0.3281 0.063 Uiso 1 1 calc R . .
N11 N 0.0229(3) 0.2955(8) 0.3401(3) 0.0240(18) Uani 1 1 d . . .
C31 C -0.0250(5) 0.2277(10) 0.3070(5) 0.032(2) Uani 1 1 d . A .
C32 C -0.0422(5) 0.2084(11) 0.2473(5) 0.032(2) Uani 1 1 d . . .
H32A H -0.0756 0.1591 0.2252 0.038 Uiso 1 1 calc R A .
C33 C -0.0075(5) 0.2659(11) 0.2214(4) 0.033(3) Uani 1 1 d . A .
H33A H -0.0170 0.2530 0.1816 0.040 Uiso 1 1 calc R . .
C34 C 0.0416(5) 0.3428(10) 0.2552(5) 0.032(2) Uani 1 1 d . . .
H34A H 0.0640 0.3851 0.2382 0.038 Uiso 1 1 calc R A .
C35 C 0.0557(4) 0.3536(10) 0.3147(5) 0.029(2) Uani 1 1 d . A .
N12 N 0.1040(4) 0.4293(8) 0.3531(4) 0.030(2) Uani 1 1 d . . .
C36 C 0.0994(5) 0.4938(11) 0.4042(5) 0.038(3) Uani 1 1 d . A .
H36A H 0.0600 0.4837 0.4016 0.058 Uiso 1 1 calc R . .
H36B H 0.1084 0.5862 0.4043 0.058 Uiso 1 1 calc R . .
H36C H 0.1268 0.4535 0.4397 0.058 Uiso 1 1 calc R . .
N13 N 0.1707(4) 0.3486(8) 0.3157(4) 0.029(2) Uani 1 1 d . . .
C37 C 0.1590(5) 0.4365(10) 0.3502(5) 0.033(2) Uani 1 1 d . A .
C38 C 0.2012(5) 0.5273(11) 0.3849(5) 0.038(3) Uani 1 1 d . . .
H38A H 0.1928 0.5857 0.4093 0.046 Uiso 1 1 calc R A .
C39 C 0.2548(5) 0.5289(11) 0.3823(5) 0.040(3) Uani 1 1 d . A .
H39A H 0.2833 0.5886 0.4055 0.048 Uiso 1 1 calc R . .
C40 C 0.2679(5) 0.4443(11) 0.3463(5) 0.036(3) Uani 1 1 d . . .
H40A H 0.3038 0.4479 0.3430 0.043 Uiso 1 1 calc R A .
C41 C 0.2249(5) 0.3538(10) 0.3151(5) 0.034(3) Uani 1 1 d . A .
N14 N 0.2339(4) 0.2597(9) 0.2755(4) 0.033(2) Uani 1 1 d . . .
C42 C 0.2053(5) 0.3019(12) 0.2134(5) 0.041(3) Uani 1 1 d . A .
H42A H 0.2139 0.2391 0.1892 0.062 Uiso 1 1 calc R . .
H42B H 0.2200 0.3873 0.2092 0.062 Uiso 1 1 calc R . .
H42C H 0.1634 0.3068 0.2016 0.062 Uiso 1 1 calc R . .
S1 S 0.08701(13) -0.1120(3) 0.34541(12) 0.0376(7) Uani 1 1 d . A .
O1 O 0.0806(4) 0.0263(7) 0.3316(4) 0.048(2) Uani 1 1 d . . .
O2 O 0.0799(5) -0.1421(10) 0.3972(4) 0.078(3) Uani 1 1 d . . .
O3 O 0.1355(4) -0.1772(9) 0.3396(4) 0.065(3) Uani 1 1 d . . .
F11 F 0.0232(4) -0.3180(7) 0.2946(3) 0.070(2) Uani 1 1 d . A .
F12 F -0.0269(3) -0.1417(8) 0.2865(4) 0.072(2) Uani 1 1 d . A .
F13 F 0.0235(4) -0.1661(9) 0.2355(3) 0.074(2) Uani 1 1 d . A .
C43 C 0.0233(6) -0.1883(12) 0.2877(5) 0.047(3) Uani 1 1 d . . .
S2 S 0.26569(15) 0.4811(3) 0.62387(15) 0.0525(8) Uani 1 1 d . A .
O4 O 0.2330(5) 0.4246(12) 0.5692(5) 0.088(2) Uani 1 1 d . . .
O5 O 0.3165(5) 0.4023(12) 0.6582(5) 0.088(2) Uani 1 1 d . . .
O6 O 0.2323(5) 0.5291(12) 0.6549(5) 0.088(2) Uani 1 1 d . . .
F21 F 0.3281(12) 0.686(2) 0.6582(13) 0.32(2) Uani 1 1 d . A .
F22 F 0.2574(13) 0.7046(17) 0.5785(12) 0.303(17) Uani 1 1 d . A .
F23 F 0.3309(7) 0.6003(11) 0.5811(7) 0.173(7) Uani 1 1 d . A .
C44 C 0.3009(16) 0.6193(18) 0.6131(15) 0.153(13) Uani 1 1 d . . .
S3 S 0.07619(15) 0.0819(4) 0.13422(15) 0.0531(9) Uani 1 1 d . A .
O7 O 0.1065(4) 0.0250(9) 0.1925(4) 0.066(3) Uani 1 1 d . . .
O8 O 0.1060(4) 0.0696(11) 0.0958(4) 0.071(3) Uani 1 1 d . . .
O9 O 0.0521(5) 0.2119(9) 0.1357(4) 0.068(3) Uani 1 1 d . . .
F31 F 0.0274(5) -0.1460(10) 0.1000(6) 0.128(5) Uani 1 1 d . A .
F32 F -0.0228(4) -0.0149(10) 0.1294(4) 0.090(3) Uani 1 1 d . A .
F33 F -0.0212(4) 0.0149(11) 0.0461(4) 0.097(3) Uani 1 1 d . A .
C45 C 0.0110(7) -0.0195(18) 0.1003(7) 0.072(4) Uani 1 1 d . . .
O10 O 0.2507(5) -0.1134(10) 0.4108(5) 0.073(3) Uani 1 1 d . . .
H1 H 0.2639 -0.2057 0.3989 0.087 Uiso 1 1 d R A .
C46 C 0.2585(6) -0.1512(15) 0.4668(6) 0.066(4) Uani 1 1 d . A .
H46A H 0.2576 -0.2460 0.4689 0.100 Uiso 1 1 calc R . .
H46B H 0.2275 -0.1147 0.4757 0.100 Uiso 1 1 calc R . .
H46C H 0.2959 -0.1193 0.4947 0.100 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N9 2.395(7) . ?
Ag1 N11 2.460(8) . ?
Ag1 Cl1 2.560(3) . ?
Ag1 C22 2.573(10) . ?
Ag2 N1 2.231(9) . ?
Ag2 Cl1 2.477(3) . ?
Ag2 O10 2.497(10) . ?
Ag2' N1 2.372(15) . ?
Ag2' Cl1 2.387(11) . ?
Ag2' C8 2.474(19) . ?
Ag2' C41 2.601(17) . ?
Ag3 N5 2.304(8) . ?
Ag3 Cl1 2.473(3) . ?
Ag3 O4 2.556(11) . ?
Ag3 C10 2.579(11) . ?
Ag4 N13 2.311(9) . ?
Ag4 O7 2.335(9) . ?
Ag4 O1 2.431(8) . ?
Ag4 C34 2.675(10) . ?
N1 C5 1.332(14) . ?
N1 C1 1.343(14) . ?
C1 C2 1.391(14) . ?
C1 N14 1.409(13) . ?
C2 C3 1.374(16) . ?
C3 C4 1.388(17) . ?
C4 C5 1.396(15) . ?
C5 N2 1.391(14) . ?
N2 C7 1.391(14) . ?
N2 C6 1.476(17) . ?
N3 C11 1.343(14) . ?
N3 C7 1.358(15) . ?
C7 C8 1.420(17) . ?
C8 C9 1.360(16) . ?
C9 C10 1.406(16) . ?
C10 C11 1.422(16) . ?
C11 N4 1.413(14) . ?
N4 C13 1.403(14) . ?
N4 C12 1.446(14) . ?
N5 C13 1.356(13) . ?
N5 C17 1.358(13) . ?
C13 C14 1.394(15) . ?
C14 C15 1.365(16) . ?
C15 C16 1.391(16) . ?
C16 C17 1.362(14) . ?
C17 N6 1.383(13) . ?
N6 C19 1.393(13) . ?
N6 C18 1.476(14) . ?
N7 C23 1.304(12) . ?
N7 C19 1.322(13) . ?
C19 C20 1.411(14) . ?
C20 C21 1.403(14) . ?
C21 C22 1.383(13) . ?
C22 C23 1.428(14) . ?
C23 N8 1.421(12) . ?
N8 C25 1.372(12) . ?
N8 C24 1.484(13) . ?
N9 C29 1.347(12) . ?
N9 C25 1.355(12) . ?
C25 C26 1.417(14) . ?
C26 C27 1.369(15) . ?
C27 C28 1.378(16) . ?
C28 C29 1.379(15) . ?
C29 N10 1.431(13) . ?
N10 C31 1.390(13) . ?
N10 C30 1.469(13) . ?
N11 C31 1.327(13) . ?
N11 C35 1.355(13) . ?
C31 C32 1.385(14) . ?
C32 C33 1.400(14) . ?
C33 C34 1.401(15) . ?
C34 C35 1.382(14) . ?
C35 N12 1.415(13) . ?
N12 C37 1.401(13) . ?
N12 C36 1.475(12) . ?
N13 C37 1.350(13) . ?
N13 C41 1.355(13) . ?
C37 C38 1.396(15) . ?
C38 C39 1.362(15) . ?
C39 C40 1.373(15) . ?
C40 C41 1.380(15) . ?
C41 N14 1.455(13) . ?
N14 C42 1.476(13) . ?
S1 O2 1.407(9) . ?
S1 O3 1.433(9) . ?
S1 O1 1.434(8) . ?
S1 C43 1.818(13) . ?
F11 C43 1.323(13) . ?
F12 C43 1.322(15) . ?
F13 C43 1.323(13) . ?
S2 O4 1.392(11) . ?
S2 O6 1.433(11) . ?
S2 O5 1.442(11) . ?
S2 C44 1.73(2) . ?
F21 C44 1.25(4) . ?
F22 C44 1.38(4) . ?
F23 C44 1.31(2) . ?
S3 O8 1.439(9) . ?
S3 O7 1.453(9) . ?
S3 O9 1.451(10) . ?
S3 C45 1.808(16) . ?
F31 C45 1.344(18) . ?
F32 C45 1.318(18) . ?
F33 C45 1.304(17) . ?
O10 C46 1.384(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
N9 Ag1 N11 76.0(3) . . ?
N9 Ag1 Cl1 151.1(2) . . ?
N11 Ag1 Cl1 108.09(19) . . ?
N9 Ag1 C22 71.1(3) . . ?
N11 Ag1 C22 146.8(3) . . ?
Cl1 Ag1 C22 103.0(2) . . ?
N1 Ag2 Cl1 161.0(3) . . ?
N1 Ag2 O10 101.5(3) . . ?
Cl1 Ag2 O10 97.4(3) . . ?
N1 Ag2' Cl1 154.8(12) . . ?
N1 Ag2' C8 77.3(5) . . ?
Cl1 Ag2' C8 120.4(6) . . ?
N1 Ag2' C41 69.0(4) . . ?
Cl1 Ag2' C41 113.3(5) . . ?
C8 Ag2' C41 113.5(8) . . ?
N5 Ag3 Cl1 150.4(2) . . ?
N5 Ag3 O4 114.3(3) . . ?
Cl1 Ag3 O4 91.3(3) . . ?
N5 Ag3 C10 78.2(3) . . ?
Cl1 Ag3 C10 114.8(3) . . ?
O4 Ag3 C10 97.5(4) . . ?
N13 Ag4 O7 136.9(3) . . ?
N13 Ag4 O1 118.0(3) . . ?
O7 Ag4 O1 104.9(3) . . ?
N13 Ag4 C34 71.7(3) . . ?
O7 Ag4 C34 112.8(3) . . ?
O1 Ag4 C34 91.0(3) . . ?
Ag2' Cl1 Ag3 96.3(3) . . ?
Ag2' Cl1 Ag2 20.6(6) . . ?
Ag3 Cl1 Ag2 102.53(11) . . ?
Ag2' Cl1 Ag1 145.0(3) . . ?
Ag3 Cl1 Ag1 118.54(11) . . ?
Ag2 Cl1 Ag1 133.17(14) . . ?
C5 N1 C1 119.2(9) . . ?
C5 N1 Ag2 118.7(7) . . ?
C1 N1 Ag2 121.4(7) . . ?
C5 N1 Ag2' 121.3(8) . . ?
C1 N1 Ag2' 117.6(7) . . ?
Ag2 N1 Ag2' 21.6(6) . . ?
N1 C1 C2 123.1(10) . . ?
N1 C1 N14 115.8(9) . . ?
C2 C1 N14 121.1(11) . . ?
C3 C2 C1 117.7(11) . . ?
C2 C3 C4 119.4(10) . . ?
C3 C4 C5 119.8(11) . . ?
N1 C5 N2 119.0(10) . . ?
N1 C5 C4 120.7(11) . . ?
N2 C5 C4 120.2(11) . . ?
C7 N2 C5 122.4(10) . . ?
C7 N2 C6 117.2(11) . . ?
C5 N2 C6 120.0(10) . . ?
C11 N3 C7 118.7(10) . . ?
N3 C7 N2 114.9(10) . . ?
N3 C7 C8 120.7(11) . . ?
N2 C7 C8 124.3(12) . . ?
C9 C8 C7 120.3(12) . . ?
C9 C8 Ag2' 101.2(9) . . ?
C7 C8 Ag2' 89.8(10) . . ?
C8 C9 C10 120.0(12) . . ?
C9 C10 C11 116.8(11) . . ?
C9 C10 Ag3 101.7(8) . . ?
C11 C10 Ag3 90.5(7) . . ?
N3 C11 N4 112.7(10) . . ?
N3 C11 C10 123.4(11) . . ?
N4 C11 C10 123.6(11) . . ?
C13 N4 C11 123.7(9) . . ?
C13 N4 C12 118.6(10) . . ?
C11 N4 C12 117.2(10) . . ?
C13 N5 C17 117.9(9) . . ?
C13 N5 Ag3 125.4(7) . . ?
C17 N5 Ag3 116.2(6) . . ?
N5 C13 C14 120.6(10) . . ?
N5 C13 N4 119.3(9) . . ?
C14 C13 N4 120.1(10) . . ?
C15 C14 C13 120.2(11) . . ?
C14 C15 C16 119.5(10) . . ?
C17 C16 C15 118.0(10) . . ?
N5 C17 C16 123.8(9) . . ?
N5 C17 N6 116.2(9) . . ?
C16 C17 N6 120.0(10) . . ?
C17 N6 C19 124.5(9) . . ?
C17 N6 C18 117.9(9) . . ?
C19 N6 C18 116.7(9) . . ?
C23 N7 C19 121.0(9) . . ?
N7 C19 N6 117.1(9) . . ?
N7 C19 C20 121.8(9) . . ?
N6 C19 C20 121.1(9) . . ?
C21 C20 C19 116.4(9) . . ?
C22 C21 C20 122.2(9) . . ?
C21 C22 C23 115.1(9) . . ?
C21 C22 Ag1 103.4(6) . . ?
C23 C22 Ag1 96.3(6) . . ?
N7 C23 N8 115.2(9) . . ?
N7 C23 C22 123.3(9) . . ?
N8 C23 C22 121.4(9) . . ?
C25 N8 C23 127.5(9) . . ?
C25 N8 C24 118.1(8) . . ?
C23 N8 C24 114.4(8) . . ?
C29 N9 C25 118.5(8) . . ?
C29 N9 Ag1 113.7(6) . . ?
C25 N9 Ag1 123.7(6) . . ?
N9 C25 N8 119.7(9) . . ?
N9 C25 C26 120.6(9) . . ?
N8 C25 C26 119.4(9) . . ?
C27 C26 C25 118.9(10) . . ?
C26 C27 C28 119.9(10) . . ?
C27 C28 C29 118.7(11) . . ?
N9 C29 C28 122.9(10) . . ?
N9 C29 N10 116.9(8) . . ?
C28 C29 N10 120.2(10) . . ?
C31 N10 C29 119.1(8) . . ?
C31 N10 C30 119.7(9) . . ?
C29 N10 C30 113.7(8) . . ?
C31 N11 C35 119.4(9) . . ?
C31 N11 Ag1 107.2(6) . . ?
C35 N11 Ag1 114.3(6) . . ?
N11 C31 C32 123.1(10) . . ?
N11 C31 N10 115.6(9) . . ?
C32 C31 N10 121.3(10) . . ?
C31 C32 C33 117.3(10) . . ?
C32 C33 C34 120.2(10) . . ?
C35 C34 C33 117.7(10) . . ?
C35 C34 Ag4 90.8(6) . . ?
C33 C34 Ag4 96.9(6) . . ?
N11 C35 C34 122.1(9) . . ?
N11 C35 N12 115.1(9) . . ?
C34 C35 N12 122.8(10) . . ?
C37 N12 C35 124.6(9) . . ?
C37 N12 C36 116.3(9) . . ?
C35 N12 C36 118.7(8) . . ?
C37 N13 C41 117.2(9) . . ?
C37 N13 Ag4 129.1(7) . . ?
C41 N13 Ag4 111.6(7) . . ?
N13 C37 C38 121.6(10) . . ?
N13 C37 N12 118.0(9) . . ?
C38 C37 N12 120.3(9) . . ?
C39 C38 C37 118.7(10) . . ?
C38 C39 C40 121.6(11) . . ?
C39 C40 C41 116.4(10) . . ?
N13 C41 C40 124.4(10) . . ?
N13 C41 N14 114.4(9) . . ?
C40 C41 N14 121.1(9) . . ?
N13 C41 Ag2' 86.7(6) . . ?
C40 C41 Ag2' 87.0(9) . . ?
N14 C41 Ag2' 100.0(8) . . ?
C1 N14 C41 115.7(9) . . ?
C1 N14 C42 119.0(9) . . ?
C41 N14 C42 112.4(8) . . ?
O2 S1 O3 114.9(7) . . ?
O2 S1 O1 112.8(6) . . ?
O3 S1 O1 116.1(6) . . ?
O2 S1 C43 103.8(6) . . ?
O3 S1 C43 102.7(6) . . ?
O1 S1 C43 104.4(5) . . ?
S1 O1 Ag4 128.5(5) . . ?
F11 C43 F13 107.3(10) . . ?
F11 C43 F12 107.6(11) . . ?
F13 C43 F12 107.5(10) . . ?
F11 C43 S1 111.5(8) . . ?
F13 C43 S1 110.7(9) . . ?
F12 C43 S1 112.0(8) . . ?
O4 S2 O6 115.7(7) . . ?
O4 S2 O5 111.9(7) . . ?
O6 S2 O5 115.3(7) . . ?
O4 S2 C44 108.1(13) . . ?
O6 S2 C44 104.6(8) . . ?
O5 S2 C44 99.3(13) . . ?
S2 O4 Ag3 116.2(6) . . ?
F21 C44 F23 113(3) . . ?
F21 C44 F22 103(2) . . ?
F23 C44 F22 102(2) . . ?
F21 C44 S2 115(2) . . ?
F23 C44 S2 115.3(15) . . ?
F22 C44 S2 107(3) . . ?
O8 S3 O7 115.8(6) . . ?
O8 S3 O9 115.2(6) . . ?
O7 S3 O9 112.5(6) . . ?
O8 S3 C45 104.3(7) . . ?
O7 S3 C45 104.0(7) . . ?
O9 S3 C45 103.0(7) . . ?
S3 O7 Ag4 119.8(5) . . ?
F33 C45 F32 107.7(12) . . ?
F33 C45 F31 107.8(15) . . ?
F32 C45 F31 107.5(15) . . ?
F33 C45 S3 112.7(13) . . ?
F32 C45 S3 112.0(12) . . ?
F31 C45 S3 109.1(11) . . ?
C46 O10 Ag2 113.1(9) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.144
####################################################################### 
# 
# 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_Complex2-Ag3Br
_database_code_depnum_ccdc_archive 'CCDC 1527295'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H52 Ag5 Br F12 N14 O17 S4'
_chemical_formula_weight         2048.52

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'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 '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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.277(2)
_cell_length_b                   17.015(3)
_cell_length_c                   19.143(4)
_cell_angle_alpha                91.21(3)
_cell_angle_beta                 102.96(3)
_cell_angle_gamma                90.15(3)
_cell_volume                     3261.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14395
_cell_measurement_theta_min      1.0918
_cell_measurement_theta_max      32.8439

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29481
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.47
_reflns_number_total             14837
_reflns_number_gt                13437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_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)+(0.0424P)²+7.1367P] where P=(Fo²+2Fc²)/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         14837
_refine_ls_number_parameters     957
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_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 0.94890(3) 0.245015(18) 0.391968(16) 0.02616(8) Uani 1 1 d . A .
Ag2 Ag 0.8193(4) 0.07195(14) 0.26181(14) 0.0286(5) Uani 0.70(3) 1 d P A 1
Ag2' Ag 0.782(3) 0.0781(8) 0.2613(3) 0.050(3) Uani 0.30(3) 1 d P A 2
Ag3 Ag 0.79769(4) 0.281380(19) 0.169397(17) 0.03084(8) Uani 1 1 d . A .
Ag4 Ag 0.93410(3) 0.44144(2) 0.243851(17) 0.02709(8) Uani 1 1 d . A .
Ag5 Ag 0.92441(3) 0.09844(2) 0.110227(19) 0.03149(8) Uani 1 1 d . . .
Br1 Br 0.75950(4) 0.21472(3) 0.28191(2) 0.02906(10) Uani 1 1 d . . .
N1 N 0.7068(3) 0.33685(19) 0.06596(16) 0.0197(6) Uani 1 1 d . . .
C1 C 0.6947(4) 0.2933(2) 0.0048(2) 0.0237(8) Uani 1 1 d . A .
C2 C 0.6758(4) 0.3275(3) -0.0616(2) 0.0307(9) Uani 1 1 d . . .
H2A H 0.6690 0.2961 -0.1039 0.037 Uiso 1 1 calc R A .
C3 C 0.6670(5) 0.4092(3) -0.0650(2) 0.0353(10) Uani 1 1 d . A .
H3A H 0.6568 0.4340 -0.1099 0.042 Uiso 1 1 calc R . .
C4 C 0.6730(4) 0.4541(3) -0.0035(2) 0.0283(9) Uani 1 1 d . . .
H4A H 0.6640 0.5096 -0.0055 0.034 Uiso 1 1 calc R A .
C5 C 0.6926(4) 0.4156(2) 0.0621(2) 0.0233(8) Uani 1 1 d . A .
N2 N 0.7065(3) 0.4564(2) 0.12699(18) 0.0224(7) Uani 1 1 d . . .
C6 C 0.7064(5) 0.5434(2) 0.1264(2) 0.0319(9) Uani 1 1 d . A .
H6A H 0.7556 0.5615 0.0913 0.048 Uiso 1 1 calc R . .
H6B H 0.7494 0.5642 0.1741 0.048 Uiso 1 1 calc R . .
H6C H 0.6142 0.5621 0.1133 0.048 Uiso 1 1 calc R . .
N3 N 0.7180(3) 0.42555(18) 0.24653(17) 0.0186(6) Uani 1 1 d . . .
C7 C 0.6411(4) 0.4247(2) 0.1792(2) 0.0206(7) Uani 1 1 d . A .
C8 C 0.5109(4) 0.3988(2) 0.1607(2) 0.0262(8) Uani 1 1 d . . .
H8A H 0.4606 0.3993 0.1125 0.031 Uiso 1 1 calc R A .
C9 C 0.4566(4) 0.3718(2) 0.2161(2) 0.0281(9) Uani 1 1 d . A .
H9A H 0.3680 0.3514 0.2056 0.034 Uiso 1 1 calc R . .
C10 C 0.5279(4) 0.3740(2) 0.2850(2) 0.0258(8) Uani 1 1 d . . .
H10A H 0.4892 0.3569 0.3227 0.031 Uiso 1 1 calc R A .
C11 C 0.6616(4) 0.4024(2) 0.2996(2) 0.0191(7) Uani 1 1 d . A .
N4 N 0.7373(3) 0.40210(19) 0.36852(17) 0.0207(6) Uani 1 1 d . . .
C12 C 0.6853(4) 0.3636(3) 0.4249(2) 0.0318(9) Uani 1 1 d . A .
H12A H 0.5937 0.3452 0.4051 0.048 Uiso 1 1 calc R . .
H12B H 0.6858 0.4012 0.4644 0.048 Uiso 1 1 calc R . .
H12C H 0.7417 0.3187 0.4427 0.048 Uiso 1 1 calc R . .
N5 N 0.9597(3) 0.38480(19) 0.42701(18) 0.0217(7) Uani 1 1 d . . .
C13 C 0.8696(4) 0.4324(2) 0.3883(2) 0.0197(7) Uani 1 1 d . A .
C14 C 0.9013(4) 0.5067(2) 0.3688(2) 0.0254(8) Uani 1 1 d . . .
H14A H 0.8354 0.5398 0.3415 0.030 Uiso 1 1 calc R A .
C15 C 1.0337(5) 0.5310(3) 0.3909(2) 0.0309(9) Uani 1 1 d . A .
H15A H 1.0594 0.5811 0.3774 0.037 Uiso 1 1 calc R . .
C16 C 1.1285(4) 0.4836(3) 0.4319(2) 0.0296(9) Uani 1 1 d . . .
H16A H 1.2191 0.5000 0.4465 0.035 Uiso 1 1 calc R A .
C17 C 1.0861(4) 0.4097(2) 0.4514(2) 0.0241(8) Uani 1 1 d . A .
N6 N 1.1733(4) 0.3595(2) 0.4945(2) 0.0318(8) Uani 1 1 d . . .
C18 C 1.3152(5) 0.3821(3) 0.5127(3) 0.0462(13) Uani 1 1 d . A .
H18A H 1.3335 0.4185 0.4770 0.069 Uiso 1 1 calc R . .
H18B H 1.3702 0.3351 0.5131 0.069 Uiso 1 1 calc R . .
H18C H 1.3367 0.4079 0.5602 0.069 Uiso 1 1 calc R . .
N7 N 1.0306(4) 0.2562(2) 0.51350(18) 0.0261(7) Uani 1 1 d . . .
C19 C 1.1305(4) 0.3072(2) 0.5411(2) 0.0285(9) Uani 1 1 d . A .
C20 C 1.1893(5) 0.3090(3) 0.6145(3) 0.0403(12) Uani 1 1 d . . .
H20A H 1.2657 0.3408 0.6332 0.048 Uiso 1 1 calc R A .
C21 C 1.1343(6) 0.2638(3) 0.6590(3) 0.0453(14) Uani 1 1 d . A .
H21A H 1.1699 0.2665 0.7093 0.054 Uiso 1 1 calc R . .
C22 C 1.0282(6) 0.2147(3) 0.6316(2) 0.0423(13) Uani 1 1 d . . .
H22A H 0.9877 0.1845 0.6623 0.051 Uiso 1 1 calc R A .
C23 C 0.9819(5) 0.2105(3) 0.5579(2) 0.0310(9) Uani 1 1 d . A .
N8 N 0.8786(4) 0.1572(2) 0.5260(2) 0.0306(8) Uani 1 1 d . . .
C24 C 0.7525(6) 0.1595(4) 0.5490(3) 0.0473(13) Uani 1 1 d . A .
H24A H 0.6910 0.1200 0.5216 0.071 Uiso 1 1 calc R . .
H24B H 0.7131 0.2118 0.5407 0.071 Uiso 1 1 calc R . .
H24C H 0.7687 0.1482 0.6002 0.071 Uiso 1 1 calc R . .
N9 N 0.7833(3) 0.0616(2) 0.44363(18) 0.0244(7) Uani 1 1 d . . .
C25 C 0.8937(4) 0.1032(2) 0.4736(2) 0.0243(8) Uani 1 1 d . A .
C26 C 1.0173(4) 0.0914(2) 0.4545(2) 0.0233(8) Uani 1 1 d . . .
H26A H 1.0942 0.1212 0.4767 0.028 Uiso 1 1 calc R A .
C27 C 1.0221(4) 0.0350(2) 0.4023(2) 0.0239(8) Uani 1 1 d . A .
H27A H 1.1037 0.0261 0.3880 0.029 Uiso 1 1 calc R . .
C28 C 0.9090(4) -0.0091(2) 0.3702(2) 0.0228(8) Uani 1 1 d . . .
H28A H 0.9114 -0.0479 0.3341 0.027 Uiso 1 1 calc R A 1
C29 C 0.7913(4) 0.0065(2) 0.3938(2) 0.0227(8) Uani 1 1 d . A .
N10 N 0.6739(4) -0.0373(2) 0.3673(2) 0.0305(8) Uani 1 1 d . . .
C30 C 0.5879(5) -0.0533(4) 0.4168(3) 0.0481(14) Uani 1 1 d . A .
H30A H 0.5104 -0.0845 0.3918 0.072 Uiso 1 1 calc R . .
H30B H 0.5576 -0.0036 0.4342 0.072 Uiso 1 1 calc R . .
H30C H 0.6381 -0.0827 0.4575 0.072 Uiso 1 1 calc R . .
N11 N 0.6772(3) -0.03661(19) 0.24522(19) 0.0232(7) Uani 1 1 d . . .
C31 C 0.6476(4) -0.0752(3) 0.3004(2) 0.0261(8) Uani 1 1 d . A .
C32 C 0.5906(4) -0.1508(3) 0.2911(3) 0.0348(10) Uani 1 1 d . . .
H32A H 0.5688 -0.1771 0.3302 0.042 Uiso 1 1 calc R A .
C33 C 0.5670(5) -0.1858(3) 0.2245(3) 0.0391(11) Uani 1 1 d . A .
H33A H 0.5301 -0.2374 0.2175 0.047 Uiso 1 1 calc R . .
C34 C 0.5967(4) -0.1463(3) 0.1662(3) 0.0325(10) Uani 1 1 d . . .
H34A H 0.5812 -0.1702 0.1198 0.039 Uiso 1 1 calc R A .
C35 C 0.6495(4) -0.0710(2) 0.1793(2) 0.0232(8) Uani 1 1 d . A .
N12 N 0.6811(3) -0.02534(19) 0.12462(18) 0.0227(7) Uani 1 1 d . . .
C36 C 0.6916(5) -0.0677(3) 0.0585(3) 0.0335(10) Uani 1 1 d . A .
H36A H 0.7271 -0.1204 0.0702 0.050 Uiso 1 1 calc R . .
H36B H 0.7516 -0.0389 0.0348 0.050 Uiso 1 1 calc R . .
H36C H 0.6030 -0.0722 0.0263 0.050 Uiso 1 1 calc R . .
N13 N 0.6955(3) 0.0993(2) 0.07820(18) 0.0215(7) Uani 1 1 d . A .
C37 C 0.6296(4) 0.0520(2) 0.1143(2) 0.0206(7) Uani 1 1 d . A .
C38 C 0.5165(4) 0.0764(2) 0.1372(2) 0.0236(8) Uani 1 1 d . . .
H38A H 0.4733 0.0430 0.1643 0.028 Uiso 1 1 calc R A .
C39 C 0.4693(4) 0.1512(2) 0.1189(2) 0.0253(8) Uani 1 1 d . A .
H39A H 0.3942 0.1703 0.1351 0.030 Uiso 1 1 calc R . .
C40 C 0.5301(4) 0.1984(2) 0.0773(2) 0.0226(8) Uani 1 1 d . . .
H40A H 0.4952 0.2486 0.0627 0.027 Uiso 1 1 calc R A .
C41 C 0.6443(4) 0.1702(2) 0.05726(19) 0.0202(7) Uani 1 1 d . A .
N14 N 0.7115(3) 0.2119(2) 0.01338(18) 0.0243(7) Uani 1 1 d . . .
C42 C 0.7520(5) 0.1681(3) -0.0451(2) 0.0322(10) Uani 1 1 d . A .
H42A H 0.7970 0.2038 -0.0718 0.048 Uiso 1 1 calc R . .
H42B H 0.6728 0.1451 -0.0775 0.048 Uiso 1 1 calc R . .
H42C H 0.8132 0.1260 -0.0251 0.048 Uiso 1 1 calc R . .
S1 S 1.03109(10) -0.05966(6) 0.19042(5) 0.0254(2) Uani 1 1 d . . .
O1 O 1.0118(3) 0.01920(18) 0.21717(17) 0.0339(7) Uani 1 1 d . A .
O2 O 1.0201(4) -0.0633(2) 0.11403(17) 0.0395(8) Uani 1 1 d . A .
O3 O 0.9626(3) -0.12054(19) 0.21940(19) 0.0358(7) Uani 1 1 d . A .
F11 F 1.2854(3) -0.0292(2) 0.2041(2) 0.0602(9) Uani 1 1 d . . .
F12 F 1.2367(3) -0.1513(2) 0.20982(19) 0.0550(9) Uani 1 1 d . . .
F13 F 1.2338(3) -0.0727(2) 0.29890(16) 0.0509(8) Uani 1 1 d . . .
C43 C 1.2060(5) -0.0788(3) 0.2276(3) 0.0380(11) Uani 1 1 d . A .
S2 S 1.26098(10) 0.22042(6) 0.36941(6) 0.0277(2) Uani 1 1 d . A .
O4 O 1.3031(4) 0.2984(2) 0.3564(2) 0.0438(9) Uani 1 1 d . . .
O5 O 1.2881(3) 0.1980(2) 0.44292(17) 0.0374(7) Uani 1 1 d . . .
O6 O 1.1270(3) 0.2008(2) 0.32821(17) 0.0362(7) Uani 1 1 d . . .
F21 F 1.3471(5) 0.1677(3) 0.2595(2) 0.0832(14) Uani 1 1 d . A .
F22 F 1.3412(4) 0.0815(2) 0.3394(2) 0.0694(11) Uani 1 1 d . A .
F23 F 1.4938(3) 0.1703(2) 0.3584(3) 0.0729(12) Uani 1 1 d . A .
C44 C 1.3664(5) 0.1567(3) 0.3288(3) 0.0465(13) Uani 1 1 d . . .
S3 S 0.81824(10) 0.69680(6) -0.03570(6) 0.0283(2) Uani 1 1 d . . .
O7 O 0.9082(4) 0.7440(2) 0.0180(2) 0.0502(10) Uani 1 1 d . . .
O8 O 0.7037(3) 0.6664(2) -0.01364(18) 0.0353(7) Uani 1 1 d . . .
O9 O 0.7916(3) 0.7304(2) -0.10645(18) 0.0373(8) Uani 1 1 d . . .
F31 F 0.9568(3) 0.5761(2) 0.01732(19) 0.0566(9) Uani 1 1 d . . .
F32 F 1.0203(3) 0.6273(2) -0.0717(2) 0.0600(10) Uani 1 1 d . . .
F33 F 0.8412(3) 0.55771(18) -0.09067(18) 0.0500(8) Uani 1 1 d . . .
C45 C 0.9143(5) 0.6097(3) -0.0459(3) 0.0381(11) Uani 1 1 d . . .
S4 S 0.5867(7) 0.4088(4) 0.7168(4) 0.0261(13) Uani 0.278(7) 1 d PD B 1
O10 O 0.4758(15) 0.4428(11) 0.6699(11) 0.080(9) Uani 0.278(7) 1 d PD B 1
O11 O 0.557(2) 0.3622(9) 0.7707(7) 0.077(7) Uani 0.278(7) 1 d PD B 1
O12 O 0.701(3) 0.458(2) 0.7369(17) 0.043(10) Uani 0.278(7) 1 d PD B 1
F41 F 0.7556(18) 0.3100(10) 0.6905(9) 0.072(4) Uani 0.278(7) 1 d PD B 1
F42 F 0.6685(15) 0.3753(9) 0.6011(8) 0.072(4) Uani 0.278(7) 1 d PD B 1
F43 F 0.561(3) 0.285(2) 0.6359(18) 0.072(4) Uani 0.278(7) 1 d PD B 1
C46 C 0.645(3) 0.344(3) 0.659(2) 0.050(2) Uani 0.278(7) 1 d PD B 1
S4' S 0.5912(3) 0.43083(18) 0.69664(18) 0.0334(6) Uani 0.722(7) 1 d PD B 2
O10' O 0.5733(7) 0.4679(3) 0.6285(3) 0.0628(19) Uani 0.722(7) 1 d PD B 2
O11' O 0.4712(6) 0.4141(5) 0.7174(5) 0.066(2) Uani 0.722(7) 1 d PD B 2
O12' O 0.6964(12) 0.4661(8) 0.7519(7) 0.035(3) Uani 0.722(7) 1 d PD B 2
F41' F 0.6869(7) 0.2955(3) 0.7401(4) 0.100(3) Uani 0.722(7) 1 d PD B 2
F42' F 0.7643(6) 0.3389(3) 0.6538(5) 0.082(3) Uani 0.722(7) 1 d PD B 2
F43' F 0.5637(10) 0.2898(6) 0.6332(7) 0.0538(17) Uani 0.722(7) 1 d PD B 2
C46' C 0.6538(11) 0.3342(11) 0.6785(7) 0.050(2) Uani 0.722(7) 1 d PD B 2
O1W O 1.0163(3) 0.21725(18) 0.17994(16) 0.0282(6) Uani 1 1 d . A .
H1 H 1.0665 0.2199 0.2225 0.034 Uiso 1 1 d R . .
H2 H 1.0581 0.2383 0.1447 0.034 Uiso 1 1 d R . .
O2W O 1.0703(3) 0.1004(2) 0.03450(18) 0.0359(7) Uani 1 1 d . A .
H3 H 1.0321 0.0827 -0.0107 0.043 Uiso 1 1 d R . .
H4 H 1.0961 0.1483 0.0236 0.043 Uiso 1 1 d R . .
O3W O 1.1445(3) 0.39980(18) 0.25595(18) 0.0318(7) Uani 1 1 d . . .
H5 H 1.2177 0.4335 0.2591 0.038 Uiso 1 1 d R A .
H6 H 1.1961 0.3685 0.2834 0.038 Uiso 1 1 d R . .
O4W O 1.0197(4) 0.5648(2) 0.2104(2) 0.0539(11) Uani 1 1 d . . .
H7 H 1.1037 0.5694 0.2117 0.065 Uiso 1 1 d R A .
H8 H 0.9953 0.6193 0.1917 0.065 Uiso 1 1 d R . .
O5W O 0.9207(5) 0.7135(2) 0.1682(2) 0.0653(13) Uani 1 1 d . . .
H9 H 0.9352 0.7715 0.1753 0.078 Uiso 1 1 d R . .
H10 H 0.9105 0.7214 0.1152 0.078 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N7 2.293(3) . ?
Ag1 N5 2.453(3) . ?
Ag1 O6 2.525(3) . ?
Ag1 Br1 2.5696(11) . ?
Ag2 N11 2.323(5) . ?
Ag2 O1 2.487(4) . ?
Ag2 C28 2.515(5) . ?
Ag2 Br1 2.550(2) . ?
Ag2 Ag5 3.354(3) . ?
Ag2' N11 2.210(7) . ?
Ag2' Br1 2.372(18) . ?
Ag2' C28 2.677(19) . ?
Ag3 N1 2.222(3) . ?
Ag3 O1W 2.470(3) . ?
Ag3 Br1 2.5611(9) . ?
Ag3 Ag4 3.2145(12) . ?
Ag4 O3W 2.241(3) . ?
Ag4 N3 2.248(3) . ?
Ag4 O4W 2.427(4) . ?
Ag4 C14 2.706(4) . ?
Ag5 N13 2.295(3) . ?
Ag5 O2W 2.308(3) . ?
Ag5 O1W 2.464(3) . ?
Ag5 O1 2.473(3) . ?
N1 C5 1.349(5) . ?
N1 C1 1.354(5) . ?
C1 C2 1.383(6) . ?
C1 N14 1.405(5) . ?
C2 C3 1.395(7) . ?
C3 C4 1.380(7) . ?
C4 C5 1.402(5) . ?
C5 N2 1.390(5) . ?
N2 C7 1.436(5) . ?
N2 C6 1.480(5) . ?
N3 C11 1.343(5) . ?
N3 C7 1.353(5) . ?
C7 C8 1.374(5) . ?
C8 C9 1.390(6) . ?
C9 C10 1.357(6) . ?
C10 C11 1.420(5) . ?
C11 N4 1.374(5) . ?
N4 C13 1.419(5) . ?
N4 C12 1.471(5) . ?
N5 C13 1.336(5) . ?
N5 C17 1.342(5) . ?
C13 C14 1.385(5) . ?
C14 C15 1.390(6) . ?
C15 C16 1.380(7) . ?
C16 C17 1.414(6) . ?
C17 N6 1.384(5) . ?
N6 C19 1.411(6) . ?
N6 C18 1.469(6) . ?
N7 C23 1.339(6) . ?
N7 C19 1.349(6) . ?
C19 C20 1.399(6) . ?
C20 C21 1.370(8) . ?
C21 C22 1.372(8) . ?
C22 C23 1.386(6) . ?
C23 N8 1.414(6) . ?
N8 C25 1.383(5) . ?
N8 C24 1.460(6) . ?
N9 C29 1.339(5) . ?
N9 C25 1.343(5) . ?
C25 C26 1.411(6) . ?
C26 C27 1.379(6) . ?
C27 C28 1.396(6) . ?
C28 C29 1.407(5) . ?
C29 N10 1.404(5) . ?
N10 C31 1.392(6) . ?
N10 C30 1.462(6) . ?
N11 C31 1.347(5) . ?
N11 C35 1.350(5) . ?
C31 C32 1.403(6) . ?
C32 C33 1.367(8) . ?
C33 C34 1.403(7) . ?
C34 C35 1.386(6) . ?
C35 N12 1.412(5) . ?
N12 C37 1.421(5) . ?
N12 C36 1.469(5) . ?
N13 C37 1.347(5) . ?
N13 C41 1.349(5) . ?
C37 C38 1.392(5) . ?
C38 C39 1.387(6) . ?
C39 C40 1.386(6) . ?
C40 C41 1.397(5) . ?
C41 N14 1.403(5) . ?
N14 C42 1.470(5) . ?
S1 O3 1.439(3) . ?
S1 O2 1.441(3) . ?
S1 O1 1.456(3) . ?
S1 C43 1.812(5) . ?
F11 C43 1.326(6) . ?
F12 C43 1.329(6) . ?
F13 C43 1.332(6) . ?
S2 O5 1.432(3) . ?
S2 O4 1.439(4) . ?
S2 O6 1.459(3) . ?
S2 C44 1.818(5) . ?
F21 C44 1.314(7) . ?
F22 C44 1.333(7) . ?
F23 C44 1.322(7) . ?
S3 O8 1.436(3) . ?
S3 O7 1.445(4) . ?
S3 O9 1.450(3) . ?
S3 C45 1.815(5) . ?
F31 C45 1.333(5) . ?
F32 C45 1.328(5) . ?
F33 C45 1.325(6) . ?
S4 O11 1.401(12) . ?
S4 O10 1.416(14) . ?
S4 O12 1.417(18) . ?
S4 C46 1.75(7) . ?
F41 C46 1.31(3) . ?
F42 C46 1.31(3) . ?
F43 C46 1.31(3) . ?
S4' O11' 1.408(6) . ?
S4' O10' 1.436(6) . ?
S4' O12' 1.451(9) . ?
S4' C46' 1.82(2) . ?
F41' C46' 1.339(9) . ?
F42' C46' 1.328(14) . ?
F43' C46' 1.338(12) . ?

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
N7 Ag1 N5 71.37(12) . . ?
N7 Ag1 O6 111.56(12) . . ?
N5 Ag1 O6 114.72(12) . . ?
N7 Ag1 Br1 151.66(10) . . ?
N5 Ag1 Br1 112.22(8) . . ?
O6 Ag1 Br1 92.82(8) . . ?
N11 Ag2 O1 101.29(14) . . ?
N11 Ag2 C28 76.56(15) . . ?
O1 Ag2 C28 84.79(14) . . ?
N11 Ag2 Br1 127.32(16) . . ?
O1 Ag2 Br1 128.85(17) . . ?
C28 Ag2 Br1 118.04(14) . . ?
N11 Ag2 Ag5 108.44(12) . . ?
O1 Ag2 Ag5 47.27(9) . . ?
C28 Ag2 Ag5 132.06(14) . . ?
Br1 Ag2 Ag5 96.98(9) . . ?
N11 Ag2' Br1 144.9(16) . . ?
N11 Ag2' C28 75.1(4) . . ?
Br1 Ag2' C28 118.6(2) . . ?
N1 Ag3 O1W 117.66(11) . . ?
N1 Ag3 Br1 147.19(8) . . ?
O1W Ag3 Br1 91.96(7) . . ?
N1 Ag3 Ag4 94.43(9) . . ?
O1W Ag3 Ag4 92.22(8) . . ?
Br1 Ag3 Ag4 98.41(3) . . ?
O3W Ag4 N3 153.48(11) . . ?
O3W Ag4 O4W 84.72(12) . . ?
N3 Ag4 O4W 121.80(12) . . ?
O3W Ag4 C14 110.08(13) . . ?
N3 Ag4 C14 72.94(13) . . ?
O4W Ag4 C14 90.93(14) . . ?
O3W Ag4 Ag3 95.28(9) . . ?
N3 Ag4 Ag3 64.95(9) . . ?
O4W Ag4 Ag3 139.34(11) . . ?
C14 Ag4 Ag3 126.27(9) . . ?
N13 Ag5 O2W 127.11(12) . . ?
N13 Ag5 O1W 112.22(11) . . ?
O2W Ag5 O1W 95.46(11) . . ?
N13 Ag5 O1 112.93(12) . . ?
O2W Ag5 O1 111.59(12) . . ?
O1W Ag5 O1 89.05(10) . . ?
N13 Ag5 Ag2 73.95(11) . . ?
O2W Ag5 Ag2 158.09(10) . . ?
O1W Ag5 Ag2 79.22(9) . . ?
O1 Ag5 Ag2 47.62(9) . . ?
Ag2' Br1 Ag2 8.1(7) . . ?
Ag2' Br1 Ag3 105.7(3) . . ?
Ag2 Br1 Ag3 102.88(7) . . ?
Ag2' Br1 Ag1 103.2(5) . . ?
Ag2 Br1 Ag1 97.58(8) . . ?
Ag3 Br1 Ag1 112.02(3) . . ?
C5 N1 C1 119.3(3) . . ?
C5 N1 Ag3 120.7(3) . . ?
C1 N1 Ag3 118.3(3) . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 N14 115.8(3) . . ?
C2 C1 N14 122.1(4) . . ?
C1 C2 C3 118.5(4) . . ?
C4 C3 C2 120.2(4) . . ?
C3 C4 C5 118.3(4) . . ?
N1 C5 N2 116.1(3) . . ?
N1 C5 C4 121.7(4) . . ?
N2 C5 C4 122.1(4) . . ?
C5 N2 C7 117.6(3) . . ?
C5 N2 C6 118.3(3) . . ?
C7 N2 C6 113.3(3) . . ?
C11 N3 C7 117.7(3) . . ?
C11 N3 Ag4 130.6(3) . . ?
C7 N3 Ag4 110.2(2) . . ?
N3 C7 C8 124.7(4) . . ?
N3 C7 N2 113.7(3) . . ?
C8 C7 N2 121.6(4) . . ?
C7 C8 C9 116.5(4) . . ?
C10 C9 C8 121.2(4) . . ?
C9 C10 C11 118.7(4) . . ?
N3 C11 N4 119.1(3) . . ?
N3 C11 C10 121.1(4) . . ?
N4 C11 C10 119.6(4) . . ?
C11 N4 C13 123.3(3) . . ?
C11 N4 C12 119.7(3) . . ?
C13 N4 C12 116.8(3) . . ?
C13 N5 C17 120.0(3) . . ?
C13 N5 Ag1 117.6(2) . . ?
C17 N5 Ag1 111.7(3) . . ?
N5 C13 C14 122.9(4) . . ?
N5 C13 N4 115.5(3) . . ?
C14 C13 N4 121.6(4) . . ?
C13 C14 C15 117.1(4) . . ?
C13 C14 Ag4 87.8(2) . . ?
C15 C14 Ag4 94.2(3) . . ?
C16 C15 C14 121.3(4) . . ?
C15 C16 C17 117.7(4) . . ?
N5 C17 N6 117.5(4) . . ?
N5 C17 C16 120.9(4) . . ?
N6 C17 C16 121.6(4) . . ?
C17 N6 C19 122.1(4) . . ?
C17 N6 C18 117.2(4) . . ?
C19 N6 C18 116.5(4) . . ?
C23 N7 C19 119.2(4) . . ?
C23 N7 Ag1 120.2(3) . . ?
C19 N7 Ag1 120.6(3) . . ?
N7 C19 C20 120.8(4) . . ?
N7 C19 N6 118.5(4) . . ?
C20 C19 N6 120.7(4) . . ?
C21 C20 C19 118.7(5) . . ?
C20 C21 C22 120.6(4) . . ?
C21 C22 C23 118.0(5) . . ?
N7 C23 C22 122.5(5) . . ?
N7 C23 N8 116.8(4) . . ?
C22 C23 N8 120.7(5) . . ?
C25 N8 C23 121.8(4) . . ?
C25 N8 C24 119.1(4) . . ?
C23 N8 C24 119.2(4) . . ?
C29 N9 C25 118.4(4) . . ?
N9 C25 N8 115.0(4) . . ?
N9 C25 C26 122.8(4) . . ?
N8 C25 C26 122.2(4) . . ?
C27 C26 C25 117.6(4) . . ?
C26 C27 C28 121.0(4) . . ?
C27 C28 C29 117.0(4) . . ?
C27 C28 Ag2 100.3(3) . . ?
C29 C28 Ag2 88.7(2) . . ?
C27 C28 Ag2' 104.7(4) . . ?
C29 C28 Ag2' 80.9(7) . . ?
Ag2 C28 Ag2' 7.9(6) . . ?
N9 C29 N10 115.4(4) . . ?
N9 C29 C28 123.3(4) . . ?
N10 C29 C28 121.3(4) . . ?
C31 N10 C29 122.4(4) . . ?
C31 N10 C30 119.1(4) . . ?
C29 N10 C30 117.7(4) . . ?
C31 N11 C35 119.2(3) . . ?
C31 N11 Ag2' 121.5(3) . . ?
C35 N11 Ag2' 119.2(4) . . ?
C31 N11 Ag2 122.5(3) . . ?
C35 N11 Ag2 116.7(3) . . ?
Ag2' N11 Ag2 9.5(8) . . ?
N11 C31 N10 117.8(4) . . ?
N11 C31 C32 121.4(4) . . ?
N10 C31 C32 120.8(4) . . ?
C33 C32 C31 118.7(4) . . ?
C32 C33 C34 120.7(4) . . ?
C35 C34 C33 117.2(4) . . ?
N11 C35 C34 122.8(4) . . ?
N11 C35 N12 115.1(3) . . ?
C34 C35 N12 122.1(4) . . ?
C35 N12 C37 119.2(3) . . ?
C35 N12 C36 116.4(3) . . ?
C37 N12 C36 114.7(3) . . ?
C37 N13 C41 119.5(3) . . ?
C37 N13 Ag5 117.2(3) . . ?
C41 N13 Ag5 113.6(3) . . ?
N13 C37 C38 122.3(4) . . ?
N13 C37 N12 114.9(3) . . ?
C38 C37 N12 122.8(4) . . ?
C39 C38 C37 117.5(4) . . ?
C40 C39 C38 120.9(4) . . ?
C39 C40 C41 118.1(4) . . ?
N13 C41 C40 121.4(4) . . ?
N13 C41 N14 115.7(3) . . ?
C40 C41 N14 123.0(4) . . ?
C41 N14 C1 121.2(3) . . ?
C41 N14 C42 117.5(3) . . ?
C1 N14 C42 116.5(3) . . ?
O3 S1 O2 116.2(2) . . ?
O3 S1 O1 114.3(2) . . ?
O2 S1 O1 113.0(2) . . ?
O3 S1 C43 103.8(2) . . ?
O2 S1 C43 103.8(2) . . ?
O1 S1 C43 103.8(2) . . ?
S1 O1 Ag5 106.11(17) . . ?
S1 O1 Ag2 128.9(2) . . ?
Ag5 O1 Ag2 85.10(12) . . ?
F11 C43 F12 107.8(4) . . ?
F11 C43 F13 107.8(4) . . ?
F12 C43 F13 107.7(4) . . ?
F11 C43 S1 112.1(4) . . ?
F12 C43 S1 110.3(4) . . ?
F13 C43 S1 110.9(3) . . ?
O5 S2 O4 115.9(2) . . ?
O5 S2 O6 114.9(2) . . ?
O4 S2 O6 112.9(2) . . ?
O5 S2 C44 104.3(2) . . ?
O4 S2 C44 103.9(2) . . ?
O6 S2 C44 102.9(2) . . ?
S2 O6 Ag1 112.04(18) . . ?
F21 C44 F23 108.4(5) . . ?
F21 C44 F22 108.8(5) . . ?
F23 C44 F22 107.4(5) . . ?
F21 C44 S2 111.4(4) . . ?
F23 C44 S2 110.4(4) . . ?
F22 C44 S2 110.3(4) . . ?
O8 S3 O7 115.0(2) . . ?
O8 S3 O9 115.5(2) . . ?
O7 S3 O9 113.4(2) . . ?
O8 S3 C45 103.7(2) . . ?
O7 S3 C45 103.9(2) . . ?
O9 S3 C45 103.3(2) . . ?
F33 C45 F32 107.7(4) . . ?
F33 C45 F31 108.5(4) . . ?
F32 C45 F31 108.1(4) . . ?
F33 C45 S3 111.0(3) . . ?
F32 C45 S3 111.3(4) . . ?
F31 C45 S3 110.1(4) . . ?
O11 S4 O10 115.8(11) . . ?
O11 S4 O12 116.3(11) . . ?
O10 S4 O12 115.4(12) . . ?
O11 S4 C46 105.4(10) . . ?
O10 S4 C46 101.6(11) . . ?
O12 S4 C46 99(2) . . ?
F41 C46 F43 105(3) . . ?
F41 C46 F42 106(3) . . ?
F43 C46 F42 106(3) . . ?
F41 C46 S4 112(3) . . ?
F43 C46 S4 113(4) . . ?
F42 C46 S4 115(3) . . ?
O11' S4' O10' 114.2(5) . . ?
O11' S4' O12' 115.6(7) . . ?
O10' S4' O12' 113.8(5) . . ?
O11' S4' C46' 103.7(5) . . ?
O10' S4' C46' 102.6(5) . . ?
O12' S4' C46' 104.9(8) . . ?
F42' C46' F43' 109.1(15) . . ?
F42' C46' F41' 106.2(10) . . ?
F43' C46' F41' 107.0(9) . . ?
F42' C46' S4' 112.1(9) . . ?
F43' C46' S4' 113.3(10) . . ?
F41' C46' S4' 108.9(12) . . ?
Ag5 O1W Ag3 94.87(10) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.123
