# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1496583'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 Ag O4 P2 S'
_chemical_formula_sum            'C42 H32 Ag O4 P2 S'
_chemical_formula_weight         802.55

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   13.4384(14)
_cell_length_b                   17.4194(18)
_cell_length_c                   16.5140(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0200(10)
_cell_angle_gamma                90.00
_cell_volume                     3750.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.338
_cell_measurement_theta_max      26.987

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8350
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28801
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         26.99
_reflns_number_total             7372
_reflns_number_gt                6195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0442P)²+0.9393P] 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         7372
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_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 0.707506(14) 0.276871(10) 0.398614(12) 0.04044(8) Uani 1 1 d . . .
C1 C 0.74691(19) 0.22240(14) 0.20661(15) 0.0402(6) Uani 1 1 d . . .
C2 C 0.69449(18) 0.22957(13) 0.11694(14) 0.0354(5) Uani 1 1 d . . .
C3 C 0.73549(18) 0.23790(15) 0.05009(15) 0.0415(6) Uani 1 1 d . . .
H3 H 0.8055 0.2363 0.0534 0.050 Uiso 1 1 calc R . .
C4 C 0.66042(19) 0.24918(16) -0.02497(15) 0.0424(6) Uani 1 1 d . . .
H4 H 0.6754 0.2559 -0.0766 0.051 Uiso 1 1 calc R . .
C5 C 0.56416(18) 0.24916(14) -0.01345(14) 0.0348(5) Uani 1 1 d . . .
C6 C 0.46519(19) 0.25962(14) -0.07574(16) 0.0388(6) Uani 1 1 d . . .
C7 C 0.60093(19) 0.44903(15) 0.29342(15) 0.0425(6) Uani 1 1 d . . .
C8 C 0.5490(2) 0.39556(16) 0.23751(18) 0.0535(7) Uani 1 1 d . . .
H8 H 0.5686 0.3443 0.2439 0.064 Uiso 1 1 calc R . .
C9 C 0.4682(2) 0.4167(2) 0.1719(2) 0.0674(9) Uani 1 1 d . . .
H9 H 0.4329 0.3798 0.1353 0.081 Uiso 1 1 calc R . .
C10 C 0.4408(2) 0.4926(2) 0.1613(2) 0.0667(9) Uani 1 1 d . . .
H10 H 0.3871 0.5073 0.1170 0.080 Uiso 1 1 calc R . .
C11 C 0.4916(2) 0.54660(18) 0.2152(2) 0.0623(8) Uani 1 1 d . . .
H11 H 0.4728 0.5979 0.2075 0.075 Uiso 1 1 calc R . .
C12 C 0.5711(2) 0.52551(16) 0.28146(18) 0.0526(7) Uani 1 1 d . . .
H12 H 0.6049 0.5627 0.3184 0.063 Uiso 1 1 calc R . .
C13 C 0.8218(2) 0.45698(14) 0.36596(16) 0.0436(6) Uani 1 1 d . . .
C14 C 0.9112(2) 0.42780(17) 0.4158(2) 0.0708(9) Uani 1 1 d . . .
H14 H 0.9079 0.3896 0.4544 0.085 Uiso 1 1 calc R . .
C15 C 1.0052(3) 0.4544(2) 0.4090(3) 0.0912(13) Uani 1 1 d . . .
H15 H 1.0650 0.4335 0.4421 0.109 Uiso 1 1 calc R . .
C16 C 1.0106(3) 0.5117(2) 0.3535(3) 0.0847(12) Uani 1 1 d . . .
H16 H 1.0742 0.5295 0.3489 0.102 Uiso 1 1 calc R . .
C17 C 0.9229(3) 0.5426(2) 0.3049(2) 0.0797(11) Uani 1 1 d . . .
H17 H 0.9268 0.5822 0.2680 0.096 Uiso 1 1 calc R . .
C18 C 0.8283(3) 0.51521(19) 0.31057(18) 0.0636(8) Uani 1 1 d . . .
H18 H 0.7687 0.5360 0.2770 0.076 Uiso 1 1 calc R . .
C19 C 0.68044(19) 0.46532(15) 0.47094(16) 0.0442(6) Uani 1 1 d . . .
C20 C 0.6288(3) 0.4261(2) 0.5201(2) 0.0765(10) Uani 1 1 d . . .
H20 H 0.6079 0.3759 0.5066 0.092 Uiso 1 1 calc R . .
C21 C 0.6076(4) 0.4603(2) 0.5895(2) 0.0959(13) Uani 1 1 d . . .
H21 H 0.5721 0.4330 0.6220 0.115 Uiso 1 1 calc R . .
C22 C 0.6378(3) 0.5326(2) 0.6104(2) 0.0797(11) Uani 1 1 d . . .
H22 H 0.6234 0.5554 0.6572 0.096 Uiso 1 1 calc R . .
C23 C 0.6897(3) 0.5725(2) 0.5627(2) 0.0768(10) Uani 1 1 d . . .
H23 H 0.7109 0.6226 0.5772 0.092 Uiso 1 1 calc R . .
C24 C 0.7111(2) 0.53924(18) 0.49309(19) 0.0607(8) Uani 1 1 d . . .
H24 H 0.7464 0.5670 0.4609 0.073 Uiso 1 1 calc R . .
C25 C 0.48409(19) 0.16128(15) 0.38286(18) 0.0476(6) Uani 1 1 d . . .
C26 C 0.4082(2) 0.1267(2) 0.4143(2) 0.0694(9) Uani 1 1 d . . .
H26 H 0.4243 0.1065 0.4680 0.083 Uiso 1 1 calc R . .
C27 C 0.3096(3) 0.1222(2) 0.3663(3) 0.0916(13) Uani 1 1 d . . .
H27 H 0.2593 0.0987 0.3876 0.110 Uiso 1 1 calc R . .
C28 C 0.2848(3) 0.1517(3) 0.2880(3) 0.1047(15) Uani 1 1 d . . .
H28 H 0.2177 0.1485 0.2560 0.126 Uiso 1 1 calc R . .
C29 C 0.3581(3) 0.1861(3) 0.2564(3) 0.1083(15) Uani 1 1 d . . .
H29 H 0.3409 0.2061 0.2026 0.130 Uiso 1 1 calc R . .
C30 C 0.4575(2) 0.1913(2) 0.3036(2) 0.0708(9) Uani 1 1 d . . .
H30 H 0.5070 0.2153 0.2817 0.085 Uiso 1 1 calc R . .
C31 C 0.6738(2) 0.07569(14) 0.42548(15) 0.0415(6) Uani 1 1 d . . .
C32 C 0.7780(2) 0.07336(16) 0.43377(19) 0.0553(7) Uani 1 1 d . . .
H32 H 0.8163 0.1181 0.4462 0.066 Uiso 1 1 calc R . .
C33 C 0.8264(3) 0.00524(18) 0.4238(2) 0.0695(9) Uani 1 1 d . . .
H33 H 0.8970 0.0043 0.4303 0.083 Uiso 1 1 calc R . .
C34 C 0.7709(3) -0.06020(18) 0.4046(2) 0.0715(10) Uani 1 1 d . . .
H34 H 0.8036 -0.1061 0.3984 0.086 Uiso 1 1 calc R . .
C35 C 0.6665(3) -0.05851(17) 0.3943(2) 0.0733(10) Uani 1 1 d . . .
H35 H 0.6285 -0.1032 0.3800 0.088 Uiso 1 1 calc R . .
C36 C 0.6177(2) 0.00898(15) 0.4052(2) 0.0580(7) Uani 1 1 d . . .
H36 H 0.5470 0.0096 0.3988 0.070 Uiso 1 1 calc R . .
C37 C 0.6092(2) 0.16360(16) 0.55020(17) 0.0470(6) Uani 1 1 d . . .
C38 C 0.5596(3) 0.22331(19) 0.5805(2) 0.0693(9) Uani 1 1 d . . .
H38 H 0.5314 0.2634 0.5452 0.083 Uiso 1 1 calc R . .
C39 C 0.5517(3) 0.2238(2) 0.6624(3) 0.0875(13) Uani 1 1 d . . .
H39 H 0.5180 0.2637 0.6820 0.105 Uiso 1 1 calc R . .
C40 C 0.5940(3) 0.1649(3) 0.7147(2) 0.0948(14) Uani 1 1 d . . .
H40 H 0.5897 0.1653 0.7700 0.114 Uiso 1 1 calc R . .
C41 C 0.6421(3) 0.1063(3) 0.6858(2) 0.0976(13) Uani 1 1 d . . .
H41 H 0.6700 0.0663 0.7214 0.117 Uiso 1 1 calc R . .
C42 C 0.6501(3) 0.1054(2) 0.60360(19) 0.0719(9) Uani 1 1 d . . .
H42 H 0.6835 0.0649 0.5846 0.086 Uiso 1 1 calc R . .
O1 O 0.69683(15) 0.22209(12) 0.25852(11) 0.0578(5) Uani 1 1 d . . .
O2 O 0.84428(14) 0.21675(13) 0.22069(12) 0.0638(6) Uani 1 1 d . . .
O3 O 0.88588(13) 0.24247(11) 0.44917(12) 0.0520(5) Uani 1 1 d . . .
O4 O 0.47277(15) 0.26998(12) -0.15009(12) 0.0606(5) Uani 1 1 d . . .
P1 P 0.70308(5) 0.41548(4) 0.38005(4) 0.03904(15) Uani 1 1 d . . .
P2 P 0.61725(5) 0.16785(4) 0.44164(4) 0.03869(15) Uani 1 1 d . . .
S1 S 0.56353(5) 0.23478(4) 0.08874(4) 0.04004(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O3 2.4150(18) . ?
Ag1 P1 2.4328(7) . ?
Ag1 P2 2.4496(7) . ?
Ag1 O1 2.4743(18) . ?
C1 O1 1.211(3) . ?
C1 O2 1.276(3) . ?
C1 C2 1.483(3) . ?
C2 C3 1.356(3) . ?
C2 S1 1.710(2) . ?
C3 C4 1.410(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.352(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.482(3) . ?
C5 S1 1.708(2) . ?
C6 O3 1.232(3) 4_565 ?
C6 O4 1.269(3) . ?
C7 C8 1.376(4) . ?
C7 C12 1.392(4) . ?
C7 P1 1.822(3) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.378(4) . ?
C13 C18 1.383(4) . ?
C13 P1 1.817(3) . ?
C14 C15 1.375(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.372(4) . ?
C19 C24 1.374(4) . ?
C19 P1 1.822(3) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.343(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.374(4) . ?
C25 C26 1.389(4) . ?
C25 P2 1.821(3) . ?
C26 C27 1.371(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.355(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.360(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.374(4) . ?
C31 C36 1.382(4) . ?
C31 P2 1.823(3) . ?
C32 C33 1.382(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.357(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.369(4) . ?
C37 C38 1.392(4) . ?
C37 P2 1.824(3) . ?
C38 C39 1.382(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.371(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.356(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
O3 C6 1.232(3) 4_666 ?

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
O3 Ag1 P1 106.37(5) . . ?
O3 Ag1 P2 103.13(5) . . ?
P1 Ag1 P2 143.83(2) . . ?
O3 Ag1 O1 93.18(7) . . ?
P1 Ag1 O1 105.71(5) . . ?
P2 Ag1 O1 92.96(5) . . ?
O1 C1 O2 126.3(2) . . ?
O1 C1 C2 119.7(2) . . ?
O2 C1 C2 114.0(2) . . ?
C3 C2 C1 129.3(2) . . ?
C3 C2 S1 111.53(18) . . ?
C1 C2 S1 119.01(18) . . ?
C2 C3 C4 112.7(2) . . ?
C2 C3 H3 123.7 . . ?
C4 C3 H3 123.7 . . ?
C5 C4 C3 112.4(2) . . ?
C5 C4 H4 123.8 . . ?
C3 C4 H4 123.8 . . ?
C4 C5 C6 129.1(2) . . ?
C4 C5 S1 111.90(17) . . ?
C6 C5 S1 119.03(19) . . ?
O3 C6 O4 127.3(2) 4_565 . ?
O3 C6 C5 117.9(2) 4_565 . ?
O4 C6 C5 114.8(2) . . ?
C8 C7 C12 118.1(2) . . ?
C8 C7 P1 118.2(2) . . ?
C12 C7 P1 123.7(2) . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 P1 116.2(2) . . ?
C18 C13 P1 125.1(2) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 118.1(3) . . ?
C20 C19 P1 117.4(2) . . ?
C24 C19 P1 124.5(2) . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.5(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 118.4(3) . . ?
C30 C25 P2 118.6(2) . . ?
C26 C25 P2 122.9(2) . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.5(3) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 P2 117.52(19) . . ?
C36 C31 P2 123.6(2) . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C37 C38 118.3(3) . . ?
C42 C37 P2 123.6(2) . . ?
C38 C37 P2 118.1(2) . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.6(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.5(3) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C1 O1 Ag1 138.04(17) . . ?
C6 O3 Ag1 139.31(17) 4_666 . ?
C13 P1 C19 104.05(12) . . ?
C13 P1 C7 106.84(12) . . ?
C19 P1 C7 104.45(12) . . ?
C13 P1 Ag1 114.56(9) . . ?
C19 P1 Ag1 111.90(9) . . ?
C7 P1 Ag1 114.08(9) . . ?
C25 P2 C31 104.90(12) . . ?
C25 P2 C37 103.69(13) . . ?
C31 P2 C37 103.56(12) . . ?
C25 P2 Ag1 112.69(9) . . ?
C31 P2 Ag1 112.77(8) . . ?
C37 P2 Ag1 117.92(9) . . ?
C5 S1 C2 91.48(11) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1496584'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 Ag2 N4 O4 S'
_chemical_formula_sum            'C16 H14 Ag2 N4 O4 S'
_chemical_formula_weight         574.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   10.3720(12)
_cell_length_b                   5.6131(6)
_cell_length_c                   30.250(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0970(10)
_cell_angle_gamma                90.00
_cell_volume                     1747.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2312
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_T_max  0.7622
_exptl_absorpt_process_details   'SADABS (Bruker 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12869
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3411
_reflns_number_gt                3098
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97

_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)+(0.0265P)²+8.0416P] 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         3411
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.61596(3) -0.08749(7) 0.229707(14) 0.04751(13) Uani 1 1 d . . .
Ag2 Ag 0.39828(5) 0.82231(13) 0.494989(17) 0.0867(2) Uani 1 1 d . . .
C1 C 0.6623(4) -0.5127(9) 0.16991(15) 0.0384(10) Uani 1 1 d . . .
H1 H 0.5722 -0.5206 0.1680 0.046 Uiso 1 1 calc R . .
C2 C 0.7248(5) -0.6834(9) 0.14883(15) 0.0416(11) Uani 1 1 d . . .
H2 H 0.6791 -0.8047 0.1329 0.050 Uiso 1 1 calc R . .
C3 C 0.8602(5) -0.6705(9) 0.15194(15) 0.0412(11) Uani 1 1 d . . .
H3 H 0.9063 -0.7844 0.1380 0.049 Uiso 1 1 calc R . .
C4 C 0.9238(4) -0.4915(8) 0.17530(14) 0.0353(9) Uani 1 1 d . . .
H4 H 1.0138 -0.4812 0.1772 0.042 Uiso 1 1 calc R . .
C5 C 0.8539(4) -0.3208(7) 0.19675(13) 0.0285(8) Uani 1 1 d . . .
C6 C 0.6993(4) 0.3006(7) 0.28814(13) 0.0275(8) Uani 1 1 d . . .
C7 C 0.6982(4) 0.4877(8) 0.32307(13) 0.0294(9) Uani 1 1 d . . .
C8 C 0.7738(5) 0.6846(9) 0.32873(15) 0.0407(11) Uani 1 1 d . . .
H8 H 0.8363 0.7243 0.3105 0.049 Uiso 1 1 calc R . .
C9 C 0.7471(5) 0.8226(9) 0.36537(16) 0.0459(12) Uani 1 1 d . . .
H9 H 0.7894 0.9648 0.3736 0.055 Uiso 1 1 calc R . .
C10 C 0.6537(4) 0.7271(9) 0.38730(15) 0.0403(11) Uani 1 1 d . . .
C11 C 0.6036(5) 0.8141(11) 0.42892(16) 0.0508(14) Uani 1 1 d . . .
C12 C 0.1948(6) 0.4252(9) 0.44182(15) 0.0469(12) Uani 1 1 d . . .
C13 C 0.0724(6) 0.3332(10) 0.42572(17) 0.0561(15) Uani 1 1 d . . .
H13 H 0.0657 0.1868 0.4112 0.067 Uiso 1 1 calc R . .
C14 C -0.0357(6) 0.4576(11) 0.43131(17) 0.0577(14) Uani 1 1 d . . .
H14 H -0.1172 0.3983 0.4204 0.069 Uiso 1 1 calc R . .
C15 C -0.0247(6) 0.6710(11) 0.45308(17) 0.0535(13) Uani 1 1 d . . .
H15 H -0.0978 0.7610 0.4568 0.064 Uiso 1 1 calc R . .
C16 C 0.0958(5) 0.7477(10) 0.46912(16) 0.0482(12) Uani 1 1 d . . .
H16 H 0.1023 0.8906 0.4848 0.058 Uiso 1 1 calc R . .
N1 N 0.7236(3) -0.3325(6) 0.19344(11) 0.0306(7) Uani 1 1 d . . .
N2 N 0.9160(3) -0.1476(7) 0.22154(13) 0.0402(9) Uani 1 1 d . . .
H2A H 0.8618 -0.0261 0.2235 0.060 Uiso 1 1 d R . .
H2B H 0.9839 -0.0989 0.2086 0.060 Uiso 1 1 d R . .
N3 N 0.2067(4) 0.6325(8) 0.46404(13) 0.0461(10) Uani 1 1 d . . .
N4 N 0.3079(5) 0.3079(10) 0.43665(16) 0.0670(14) Uani 1 1 d . . .
H4A H 0.3724 0.4130 0.4375 0.100 Uiso 1 1 d R . .
H4B H 0.2986 0.2339 0.4104 0.100 Uiso 1 1 d R . .
O1 O 0.5924(3) 0.1901(6) 0.27792(11) 0.0381(7) Uani 1 1 d . . .
O2 O 0.8006(3) 0.2636(6) 0.27199(10) 0.0369(7) Uani 1 1 d . . .
O3 O 0.5194(4) 0.6883(10) 0.44386(14) 0.0768(15) Uani 1 1 d . . .
O4 O 0.6527(5) 1.0026(8) 0.44487(13) 0.0707(12) Uani 1 1 d . . .
S1 S 0.59367(11) 0.4678(2) 0.36261(4) 0.0403(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.155(3) . ?
Ag1 O1 2.168(3) . ?
Ag1 O1 2.482(3) 2_645 ?
Ag2 O4 2.189(4) 3_676 ?
Ag2 O3 2.240(4) . ?
Ag2 N3 2.345(4) . ?
Ag2 Ag2 2.8923(12) 3_676 ?
C1 N1 1.350(5) . ?
C1 C2 1.359(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.398(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(6) . ?
C4 H4 0.9300 . ?
C5 N2 1.343(5) . ?
C5 N1 1.344(5) . ?
C6 O2 1.230(5) . ?
C6 O1 1.274(5) . ?
C6 C7 1.491(6) . ?
C7 C8 1.354(6) . ?
C7 S1 1.714(4) . ?
C8 C9 1.407(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.351(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.501(6) . ?
C10 S1 1.717(5) . ?
C11 O4 1.246(7) . ?
C11 O3 1.249(7) . ?
C12 N3 1.342(6) . ?
C12 N4 1.371(7) . ?
C12 C13 1.401(8) . ?
C13 C14 1.349(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.354(8) . ?
C15 H15 0.9300 . ?
C16 N3 1.345(7) . ?
C16 H16 0.9300 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
O1 Ag1 2.482(3) 2_655 ?
O4 Ag2 2.189(4) 3_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 O1 155.43(12) . . ?
N1 Ag1 O1 97.56(12) . 2_645 ?
O1 Ag1 O1 104.76(6) . 2_645 ?
O4 Ag2 O3 159.76(16) 3_676 . ?
O4 Ag2 N3 104.83(16) 3_676 . ?
O3 Ag2 N3 95.27(15) . . ?
O4 Ag2 Ag2 81.44(13) 3_676 3_676 ?
O3 Ag2 Ag2 80.78(12) . 3_676 ?
N3 Ag2 Ag2 157.87(11) . 3_676 ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 117.7(4) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N2 C5 N1 119.0(4) . . ?
N2 C5 C4 120.8(4) . . ?
N1 C5 C4 120.2(4) . . ?
O2 C6 O1 125.6(4) . . ?
O2 C6 C7 118.8(4) . . ?
O1 C6 C7 115.6(3) . . ?
C8 C7 C6 127.6(4) . . ?
C8 C7 S1 111.8(3) . . ?
C6 C7 S1 120.6(3) . . ?
C7 C8 C9 112.4(4) . . ?
C7 C8 H8 123.8 . . ?
C9 C8 H8 123.8 . . ?
C10 C9 C8 113.0(4) . . ?
C10 C9 H9 123.5 . . ?
C8 C9 H9 123.5 . . ?
C9 C10 C11 128.8(5) . . ?
C9 C10 S1 111.5(3) . . ?
C11 C10 S1 119.7(4) . . ?
O4 C11 O3 127.6(5) . . ?
O4 C11 C10 115.7(5) . . ?
O3 C11 C10 116.7(5) . . ?
N3 C12 N4 116.5(5) . . ?
N3 C12 C13 121.1(5) . . ?
N4 C12 C13 122.3(5) . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.1(6) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
N3 C16 C15 124.8(5) . . ?
N3 C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?
C5 N1 C1 118.6(4) . . ?
C5 N1 Ag1 120.7(3) . . ?
C1 N1 Ag1 120.5(3) . . ?
C5 N2 H2A 109.2 . . ?
C5 N2 H2B 109.1 . . ?
H2A N2 H2B 109.5 . . ?
C12 N3 C16 116.6(5) . . ?
C12 N3 Ag2 127.9(4) . . ?
C16 N3 Ag2 115.5(3) . . ?
C12 N4 H4A 109.2 . . ?
C12 N4 H4B 109.0 . . ?
H4A N4 H4B 109.5 . . ?
C6 O1 Ag1 110.3(2) . . ?
C6 O1 Ag1 119.9(3) . 2_655 ?
Ag1 O1 Ag1 117.91(12) . 2_655 ?
C11 O3 Ag2 122.4(4) . . ?
C11 O4 Ag2 125.0(4) . 3_676 ?
C7 S1 C10 91.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.964
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1496585'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H32 Ag2 N8 O7 S'
_chemical_formula_weight         720.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   11.9620(14)
_cell_length_b                   11.3150(13)
_cell_length_c                   36.656(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4961.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2345
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.68

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_T_max  0.8469
_exptl_absorpt_process_details   'SADABS (Bruker 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36163
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4873
_reflns_number_gt                4408
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97

_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)+(0.0290P)²+7.9896P] 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     SHELXL
_refine_ls_extinction_coef       0.00325(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4873
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.64146(2) 0.31650(2) 0.245862(7) 0.02990(10) Uani 1 1 d . . .
Ag2 Ag 1.12458(2) -0.00256(2) 0.477289(8) 0.03898(10) Uani 1 1 d . . .
C1 C 0.7258(3) 0.2234(3) 0.31855(9) 0.0298(7) Uani 1 1 d . . .
C2 C 0.7544(3) 0.1527(3) 0.35133(9) 0.0283(7) Uani 1 1 d . . .
C3 C 0.7149(3) 0.0467(3) 0.36229(11) 0.0430(9) Uani 1 1 d . . .
H3 H 0.6595 0.0051 0.3499 0.052 Uiso 1 1 calc R . .
C4 C 0.7661(4) 0.0058(4) 0.39439(12) 0.0502(10) Uani 1 1 d . . .
H4 H 0.7479 -0.0656 0.4055 0.060 Uiso 1 1 calc R . .
C5 C 0.8434(3) 0.0794(3) 0.40731(10) 0.0374(8) Uani 1 1 d . . .
C6 C 0.9196(5) 0.0647(4) 0.43902(11) 0.0552(13) Uani 1 1 d . . .
C7 C 0.4977(3) 0.4369(3) 0.31857(9) 0.0286(7) Uani 1 1 d . . .
H7C H 0.5061 0.3566 0.3274 0.034 Uiso 1 1 calc R . .
H7D H 0.5618 0.4820 0.3268 0.034 Uiso 1 1 calc R . .
C8 C 0.2996(3) 0.4202(3) 0.32155(9) 0.0286(7) Uani 1 1 d . . .
H8A H 0.2321 0.4540 0.3319 0.034 Uiso 1 1 calc R . .
H8B H 0.3058 0.3394 0.3302 0.034 Uiso 1 1 calc R . .
C9 C 0.3961(2) 0.3690(3) 0.26655(9) 0.0258(7) Uani 1 1 d . . .
H9A H 0.4030 0.2880 0.2749 0.031 Uiso 1 1 calc R . .
H9B H 0.3927 0.3677 0.2401 0.031 Uiso 1 1 calc R . .
C10 C 0.4826(3) 0.5594(3) 0.26582(9) 0.0271(7) Uani 1 1 d . . .
H10A H 0.4801 0.5612 0.2394 0.033 Uiso 1 1 calc R . .
H10B H 0.5473 0.6046 0.2736 0.033 Uiso 1 1 calc R . .
C11 C 0.7161(3) 0.0440(3) 0.23152(9) 0.0254(7) Uani 1 1 d . . .
H11A H 0.7200 0.0452 0.2579 0.031 Uiso 1 1 calc R . .
H11B H 0.7842 0.0792 0.2221 0.031 Uiso 1 1 calc R . .
C12 C 0.6146(3) 0.1092(3) 0.17908(9) 0.0300(7) Uani 1 1 d . . .
H12A H 0.5515 0.1553 0.1705 0.036 Uiso 1 1 calc R . .
H12B H 0.6821 0.1438 0.1690 0.036 Uiso 1 1 calc R . .
C13 C 1.1098(3) -0.2115(3) 0.41927(10) 0.0387(9) Uani 1 1 d . . .
H13A H 1.0436 -0.1685 0.4117 0.046 Uiso 1 1 calc R . .
H13B H 1.1741 -0.1749 0.4078 0.046 Uiso 1 1 calc R . .
C14 C 1.0038(3) -0.3892(4) 0.42509(12) 0.0482(10) Uani 1 1 d . . .
H14A H 0.9364 -0.3478 0.4178 0.058 Uiso 1 1 calc R . .
H14B H 0.9971 -0.4707 0.4171 0.058 Uiso 1 1 calc R . .
C15 C 1.0228(3) -0.2629(3) 0.47627(11) 0.0420(9) Uani 1 1 d . . .
H15A H 1.0294 -0.2597 0.5026 0.050 Uiso 1 1 calc R . .
H15B H 0.9554 -0.2208 0.4694 0.050 Uiso 1 1 calc R . .
C16 C 1.2224(3) -0.2703(3) 0.47018(9) 0.0338(8) Uani 1 1 d . . .
H16A H 1.2875 -0.2337 0.4592 0.041 Uiso 1 1 calc R . .
H16B H 1.2312 -0.2666 0.4965 0.041 Uiso 1 1 calc R . .
C17 C 1.1150(3) -0.4480(4) 0.47536(12) 0.0444(9) Uani 1 1 d . . .
H17A H 1.1093 -0.5301 0.4680 0.053 Uiso 1 1 calc R . .
H17B H 1.1221 -0.4460 0.5017 0.053 Uiso 1 1 calc R . .
C18 C 1.2978(3) 0.1018(3) 0.41875(10) 0.0365(8) Uani 1 1 d . . .
H18A H 1.3025 0.0202 0.4107 0.044 Uiso 1 1 calc R . .
H18B H 1.2329 0.1372 0.4073 0.044 Uiso 1 1 calc R . .
N1 N 0.4954(2) 0.4360(2) 0.27806(7) 0.0244(5) Uani 1 1 d . . .
N2 N 0.6196(2) 0.1154(2) 0.21956(7) 0.0240(6) Uani 1 1 d . . .
N3 N 0.3964(2) 0.4879(2) 0.33398(7) 0.0276(6) Uani 1 1 d . . .
N4 N 0.7910(2) 0.4203(2) 0.21896(7) 0.0229(5) Uani 1 1 d . . .
N5 N 1.1213(2) -0.2033(2) 0.45954(8) 0.0314(6) Uani 1 1 d . . .
N6 N 1.0132(3) -0.3862(3) 0.46479(10) 0.0431(8) Uani 1 1 d . . .
N7 N 1.1010(3) -0.3346(3) 0.40703(9) 0.0389(7) Uani 1 1 d . . .
N8 N 1.2835(2) 0.1046(2) 0.45873(8) 0.0320(6) Uani 1 1 d . . .
O1 O 0.6371(2) 0.1967(2) 0.30221(7) 0.0369(6) Uani 1 1 d . . .
O2 O 0.7906(2) 0.3035(3) 0.30900(7) 0.0530(8) Uani 1 1 d . . .
O3 O 1.0000(3) 0.1332(3) 0.44234(8) 0.0697(10) Uani 1 1 d . . .
O4 O 1.1029(4) 0.0198(3) 0.53997(8) 0.0792(12) Uani 1 1 d . . .
O5 O 0.1041(3) 0.3197(3) 0.39807(11) 0.0752(11) Uani 1 1 d . . .
H5A H 0.0705 0.3262 0.3778 0.090 Uiso 1 1 d R . .
H5B H 0.0621 0.2843 0.4133 0.090 Uiso 1 1 d R . .
O6 O 0.4406(2) 0.1137(2) 0.33047(7) 0.0398(6) Uani 1 1 d . . .
H6A H 0.5049 0.1394 0.3248 0.048 Uiso 1 1 d R . .
H6B H 0.4273 0.1308 0.3525 0.048 Uiso 1 1 d R . .
O7 O 0.0190(2) 0.3717(2) 0.32294(8) 0.0519(7) Uani 1 1 d . . .
H7A H -0.0493 0.3527 0.3244 0.062 Uiso 1 1 d R . .
H7B H 0.0273 0.4452 0.3267 0.062 Uiso 1 1 d R . .
S1 S 0.85660(8) 0.20217(9) 0.38021(3) 0.0395(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.356(2) . ?
Ag1 O1 2.471(3) . ?
Ag1 N2 2.485(3) . ?
Ag1 N1 2.504(3) . ?
Ag2 O4 2.326(3) . ?
Ag2 N8 2.355(3) . ?
Ag2 N5 2.363(3) . ?
Ag2 O3 2.495(3) . ?
C1 O2 1.243(4) . ?
C1 O1 1.255(4) . ?
C1 C2 1.484(4) . ?
C2 C3 1.350(5) . ?
C2 S1 1.711(3) . ?
C3 C4 1.405(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.331(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.487(5) . ?
C5 S1 1.716(4) . ?
C6 O3 1.241(6) . ?
C6 O4 1.256(6) 5_756 ?
C7 N3 1.456(4) . ?
C7 N1 1.485(4) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C8 N3 1.462(4) . ?
C8 N4 1.488(4) 6_556 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.471(4) . ?
C9 N4 1.483(4) 6_556 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.475(4) . ?
C10 N2 1.478(4) 3_655 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.475(4) . ?
C11 N4 1.477(4) 8_755 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.459(4) 3_645 ?
C12 N2 1.487(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N7 1.466(5) . ?
C13 N5 1.485(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N6 1.460(5) . ?
C14 N7 1.474(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N6 1.462(5) . ?
C15 N5 1.490(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N8 1.478(4) 8_855 ?
C16 N5 1.479(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N6 1.457(5) . ?
C17 N8 1.484(5) 8_855 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N7 1.473(5) 8_865 ?
C18 N8 1.476(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
N2 C10 1.478(4) 3_645 ?
N3 C12 1.459(4) 3_655 ?
N4 C11 1.477(4) 8_765 ?
N4 C9 1.483(4) 6_656 ?
N4 C8 1.488(4) 6_656 ?
N7 C18 1.473(5) 8_855 ?
N8 C16 1.478(4) 8_865 ?
N8 C17 1.484(5) 8_865 ?
O4 C6 1.256(6) 5_756 ?
O5 H5A 0.8465 . ?
O5 H5B 0.8500 . ?
O6 H6A 0.8478 . ?
O6 H6B 0.8474 . ?
O7 H7A 0.8466 . ?
O7 H7B 0.8487 . ?

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
N4 Ag1 O1 129.72(8) . . ?
N4 Ag1 N2 111.95(9) . . ?
O1 Ag1 N2 79.61(8) . . ?
N4 Ag1 N1 117.26(9) . . ?
O1 Ag1 N1 83.55(8) . . ?
N2 Ag1 N1 127.13(8) . . ?
O4 Ag2 N8 108.62(13) . . ?
O4 Ag2 N5 112.00(11) . . ?
N8 Ag2 N5 115.38(10) . . ?
O4 Ag2 O3 111.95(11) . . ?
N8 Ag2 O3 90.96(12) . . ?
N5 Ag2 O3 116.14(11) . . ?
O2 C1 O1 124.7(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 116.8(3) . . ?
C3 C2 C1 129.7(3) . . ?
C3 C2 S1 110.9(3) . . ?
C1 C2 S1 119.3(3) . . ?
C2 C3 C4 112.9(4) . . ?
C2 C3 H3 123.6 . . ?
C4 C3 H3 123.6 . . ?
C5 C4 C3 113.3(4) . . ?
C5 C4 H4 123.4 . . ?
C3 C4 H4 123.4 . . ?
C4 C5 C6 129.4(4) . . ?
C4 C5 S1 111.4(3) . . ?
C6 C5 S1 119.1(3) . . ?
O3 C6 O4 125.6(4) . 5_756 ?
O3 C6 C5 118.8(4) . . ?
O4 C6 C5 115.6(5) 5_756 . ?
N3 C7 N1 112.1(2) . . ?
N3 C7 H7C 109.2 . . ?
N1 C7 H7C 109.2 . . ?
N3 C7 H7D 109.2 . . ?
N1 C7 H7D 109.2 . . ?
H7C C7 H7D 107.9 . . ?
N3 C8 N4 111.4(2) . 6_556 ?
N3 C8 H8A 109.3 . . ?
N4 C8 H8A 109.3 6_556 . ?
N3 C8 H8B 109.3 . . ?
N4 C8 H8B 109.3 6_556 . ?
H8A C8 H8B 108.0 . . ?
N1 C9 N4 112.3(2) . 6_556 ?
N1 C9 H9A 109.1 . . ?
N4 C9 H9A 109.1 6_556 . ?
N1 C9 H9B 109.1 . . ?
N4 C9 H9B 109.1 6_556 . ?
H9A C9 H9B 107.9 . . ?
N1 C10 N2 112.4(2) . 3_655 ?
N1 C10 H10A 109.1 . . ?
N2 C10 H10A 109.1 3_655 . ?
N1 C10 H10B 109.1 . . ?
N2 C10 H10B 109.1 3_655 . ?
H10A C10 H10B 107.8 . . ?
N2 C11 N4 112.4(2) . 8_755 ?
N2 C11 H11A 109.1 . . ?
N4 C11 H11A 109.1 8_755 . ?
N2 C11 H11B 109.1 . . ?
N4 C11 H11B 109.1 8_755 . ?
H11A C11 H11B 107.9 . . ?
N3 C12 N2 112.0(3) 3_645 . ?
N3 C12 H12A 109.2 3_645 . ?
N2 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 3_645 . ?
N2 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N7 C13 N5 111.7(3) . . ?
N7 C13 H13A 109.3 . . ?
N5 C13 H13A 109.3 . . ?
N7 C13 H13B 109.3 . . ?
N5 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N6 C14 N7 112.1(3) . . ?
N6 C14 H14A 109.2 . . ?
N7 C14 H14A 109.2 . . ?
N6 C14 H14B 109.2 . . ?
N7 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N6 C15 N5 112.1(3) . . ?
N6 C15 H15A 109.2 . . ?
N5 C15 H15A 109.2 . . ?
N6 C15 H15B 109.2 . . ?
N5 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N8 C16 N5 112.1(3) 8_855 . ?
N8 C16 H16A 109.2 8_855 . ?
N5 C16 H16A 109.2 . . ?
N8 C16 H16B 109.2 8_855 . ?
N5 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N6 C17 N8 112.5(3) . 8_855 ?
N6 C17 H17A 109.1 . . ?
N8 C17 H17A 109.1 8_855 . ?
N6 C17 H17B 109.1 . . ?
N8 C17 H17B 109.1 8_855 . ?
H17A C17 H17B 107.8 . . ?
N7 C18 N8 112.0(3) 8_865 . ?
N7 C18 H18A 109.2 8_865 . ?
N8 C18 H18A 109.2 . . ?
N7 C18 H18B 109.2 8_865 . ?
N8 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C9 N1 C10 108.5(2) . . ?
C9 N1 C7 107.8(2) . . ?
C10 N1 C7 107.4(2) . . ?
C9 N1 Ag1 98.62(17) . . ?
C10 N1 Ag1 116.11(18) . . ?
C7 N1 Ag1 117.55(18) . . ?
C11 N2 C10 107.8(2) . 3_645 ?
C11 N2 C12 107.6(2) . . ?
C10 N2 C12 108.0(2) 3_645 . ?
C11 N2 Ag1 107.67(18) . . ?
C10 N2 Ag1 109.82(18) 3_645 . ?
C12 N2 Ag1 115.74(19) . . ?
C7 N3 C12 108.7(3) . 3_655 ?
C7 N3 C8 109.3(3) . . ?
C12 N3 C8 108.6(3) 3_655 . ?
C11 N4 C9 108.0(2) 8_765 6_656 ?
C11 N4 C8 108.4(2) 8_765 6_656 ?
C9 N4 C8 107.4(2) 6_656 6_656 ?
C11 N4 Ag1 107.36(17) 8_765 . ?
C9 N4 Ag1 107.39(18) 6_656 . ?
C8 N4 Ag1 117.99(18) 6_656 . ?
C16 N5 C13 107.8(3) . . ?
C16 N5 C15 107.8(3) . . ?
C13 N5 C15 107.9(3) . . ?
C16 N5 Ag2 114.0(2) . . ?
C13 N5 Ag2 109.6(2) . . ?
C15 N5 Ag2 109.5(2) . . ?
C17 N6 C14 108.6(3) . . ?
C17 N6 C15 108.4(3) . . ?
C14 N6 C15 108.4(3) . . ?
C13 N7 C18 108.4(3) . 8_855 ?
C13 N7 C14 108.5(3) . . ?
C18 N7 C14 108.2(3) 8_855 . ?
C18 N8 C16 108.0(3) . 8_865 ?
C18 N8 C17 107.7(3) . 8_865 ?
C16 N8 C17 107.8(3) 8_865 8_865 ?
C18 N8 Ag2 111.7(2) . . ?
C16 N8 Ag2 111.9(2) 8_865 . ?
C17 N8 Ag2 109.6(2) 8_865 . ?
C1 O1 Ag1 104.4(2) . . ?
C6 O3 Ag2 97.4(3) . . ?
C6 O4 Ag2 123.1(3) 5_756 . ?
H5A O5 H5B 109.6 . . ?
H6A O6 H6B 108.9 . . ?
H7A O7 H7B 110.5 . . ?
C2 S1 C5 91.57(18) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.085
