# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_CCDC999949

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Ag2 F10 N4 O7 S2'
_chemical_formula_weight         1000.37

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'

_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                   9.3395(3)
_cell_length_b                   12.6055(4)
_cell_length_c                   16.7998(6)
_cell_angle_alpha                87.865(2)
_cell_angle_beta                 76.551(2)
_cell_angle_gamma                73.180(2)
_cell_volume                     1840.33(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_type   Multi-SCAN
_exptl_absorpt_correction_T_min  0.5546
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            25003
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6423
_reflns_number_gt                4437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

TITL 1 in P-1
CELL 0.71073   9.3395  12.6055  16.7998  87.865  76.551  73.180
ZERR    2.00   0.0003   0.0004   0.0006   0.002   0.002   0.002
LATT  1
SFAC C  H  N O  F  S Ag
UNIT 56 48 8 14 20 4 4
TEMP 23.000
OMIT 1 2 1
OMIT 0 -1 2
OMIT 1 2 2
OMIT 2 3 2
OMIT 2 0 0
OMIT -1 0 1
OMIT 1 0 0
OMIT 0 0 2
OMIT 0 3 3
OMIT 3 2 1
OMIT -1 1 4
OMIT 1 2 0
OMIT -1 -3 3
OMIT 1 3 0
OMIT 0 1 3
OMIT 1 0 1
OMIT 0 0 3
OMIT -1 -1 2
OMIT 0 1 2
OMIT 2 0 1
OMIT 1 1 2
OMIT 1 1 0
OMIT -3 50.02
DELU 0.02 C25 F3 C25 F4 C25 F5
ISOR 0.02 C25 F3 C25 F4 C25 F5
SIMU 0.02 C25 F3 C25 F4 C25 F5
ISOR 0.02 C23 C24 C25
SIMU 0.02 C23 C24 C25
ISOR 0.02 C26 C27 C28
SIMU 0.02 C26 C27 C28
 
L.S. 10
ACTA
BOND $H
HTAB
CONF
FMAP 2
PLAN 5
WGHT      0.0857      5.1784 
FVAR       0.08627
AG1   7   -0.056428   -0.000303    0.915747    11.00000    0.05408    0.07516 =
         0.07397    0.02445    0.00504   -0.03348
AG2   7    0.903067    0.549097    0.433196    11.00000    0.06384    0.10583 =
         0.08362    0.04523   -0.00603   -0.04943
S1    6    0.356647    0.376293    0.687190    11.00000    0.07775    0.07460 =
         0.09212    0.00518    0.01407   -0.03372
S2    6    1.295823    0.864787    0.199737    11.00000    0.08335    0.07239 =
         0.09678    0.01107   -0.01087   -0.03068
N1    3    0.094841    0.081368    0.835976    11.00000    0.04877    0.05483 =
         0.05505    0.01842   -0.00630   -0.02315
N2    3    0.737882    0.483238    0.514785    11.00000    0.04762    0.06928 =
         0.05324    0.01638   -0.00372   -0.03124
N3    3    1.032820    0.644319    0.354582    11.00000    0.04956    0.08575 =
         0.07808    0.04011   -0.01097   -0.03162
N4    3    1.765230    0.931560   -0.014659    11.00000    0.03946    0.05186 =
         0.05556    0.01642    0.00056   -0.01562
O1    4    0.133595   -0.204591    0.859666    11.00000    0.09677    0.06693 =
         0.09577    0.00258    0.00526   -0.00634
O2    4    0.185201   -0.195529    0.981438    11.00000    0.12242    0.07891 =
         0.10078   -0.01785    0.00963   -0.03935
O3    4    1.202354    0.246959    0.436767    11.00000    0.13280    0.14638 =
         0.09326   -0.01256    0.00941   -0.06326
O4    4    1.062207    0.349556    0.358376    11.00000    0.08054    0.10868 =
         0.15471   -0.03671    0.02024   -0.00986
F1    5    0.395136   -0.395053    0.950762    11.00000    0.21771    0.14632 =
         0.28616   -0.03418   -0.15045    0.04730
F2    5    0.347544   -0.403681    0.833561    11.00000    0.13862    0.11102 =
         0.11883   -0.01812    0.03124   -0.00173
F3    5    0.074384   -0.418377    0.898195    11.00000    0.20397    0.12868 =
         0.39361    0.03473   -0.07873   -0.08295
F4    5    0.113462   -0.411271    1.015099    11.00000    0.38597    0.12990 =
         0.21268   -0.01079    0.14086   -0.10042
F5    5    0.255460   -0.544559    0.931936    11.00000    0.30758    0.04980 =
         0.23458    0.01115    0.00620   -0.00767
F6    5    1.187797    0.181004    0.246117    11.00000    0.11540    0.26772 =
         0.14735   -0.09277   -0.01604   -0.04868
F7    5    1.337685    0.096505    0.316088    11.00000    0.17839    0.11558 =
         0.17808   -0.02350    0.00434   -0.00985
F8    5    1.342181    0.339639    0.226701    11.00000    0.28138    0.15375 =
         0.34195    0.09030    0.22526    0.05433
F9    5    1.480937    0.247308    0.294081    11.00000    0.18666    0.43456 =
         0.19272   -0.17210    0.09289   -0.20878
F10   5    1.475997    0.181187    0.184665    11.00000    0.12055    0.21258 =
         0.11690   -0.08233    0.05284   -0.04944
C1    1    0.196640    0.028151    0.769241    11.00000    0.05579    0.06507 =
         0.06430    0.00500    0.00060   -0.02552
AFIX  43
H1A   2    0.202196   -0.045206    0.759374    11.00000   -1.20000
AFIX   0
C2    1    0.292159    0.074525    0.715133    11.00000    0.05983    0.06807 =
         0.06575    0.00708    0.00515   -0.02021
AFIX  43
H2A   2    0.359329    0.033782    0.669467    11.00000   -1.20000
AFIX   0
C3    1    0.288459    0.179209    0.728283    11.00000    0.04337    0.06425 =
         0.05190    0.01107    0.00023   -0.02143
C4    1    0.184020    0.238352    0.796429    11.00000    0.06215    0.05410 =
         0.07322    0.01393   -0.01545   -0.02802
AFIX  43
H4A   2    0.176905    0.311933    0.806620    11.00000   -1.20000
AFIX   0
C5    1    0.090604    0.184578    0.848872    11.00000    0.05202    0.05984 =
         0.05983    0.01145   -0.00817   -0.02208
AFIX  43
H5A   2    0.022240    0.223327    0.895026    11.00000   -1.20000
AFIX   0
C6    1    0.401311    0.229067    0.662868    11.00000    0.05104    0.05344 =
         0.10096    0.00177    0.01629   -0.03468
AFIX  23
H6A   2    0.388428    0.218649    0.608320    11.00000   -1.20000
H6B   2    0.507113    0.191598    0.664389    11.00000   -1.20000
AFIX   0
C7    1    0.510016    0.410755    0.617927    11.00000    0.05182    0.07771 =
         0.05092    0.01376   -0.00942   -0.02920
C8    1    0.633516    0.336891    0.565148    11.00000    0.06115    0.06421 =
         0.06350    0.01746   -0.01341   -0.02994
AFIX  43
H8A   2    0.641270    0.261717    0.563770    11.00000   -1.20000
AFIX   0
C9    1    0.742523    0.377058    0.515675    11.00000    0.05646    0.06771 =
         0.05839    0.00944   -0.00358   -0.02688
AFIX  43
H9A   2    0.824526    0.327372    0.480676    11.00000   -1.20000
AFIX   0
C10   1    0.616991    0.553179    0.566040    11.00000    0.06374    0.07146 =
         0.05964    0.01310   -0.00642   -0.03641
AFIX  43
H10A  2    0.611262    0.628064    0.566279    11.00000   -1.20000
AFIX   0
C11   1    0.503493    0.520354    0.617175    11.00000    0.05940    0.06858 =
         0.06029    0.00567    0.00100   -0.02674
AFIX  43
H11A  2    0.422286    0.571793    0.651281    11.00000   -1.20000
AFIX   0
C12   1    1.140058    0.601411    0.288798    11.00000    0.06172    0.08766 =
         0.08461    0.02994    0.00403   -0.02205
AFIX  43
H12A  2    1.160359    0.526750    0.275414    11.00000   -1.20000
AFIX   0
C13   1    1.226727    0.665006    0.237005    11.00000    0.04936    0.08028 =
         0.08050    0.00751    0.00139   -0.01802
AFIX  43
H13A  2    1.300752    0.633121    0.190329    11.00000   -1.20000
AFIX   0
C14   1    1.197069    0.774012    0.258428    11.00000    0.05455    0.06525 =
         0.06774    0.01059   -0.01665   -0.01778
C15   1    1.087983    0.820254    0.325027    11.00000    0.06683    0.08105 =
         0.08040    0.00972   -0.00607   -0.02710
AFIX  43
H15A  2    1.066247    0.894842    0.339101    11.00000   -1.20000
AFIX   0
C16   1    1.009293    0.753870    0.371844    11.00000    0.06220    0.09802 =
         0.06892    0.02804   -0.01191   -0.03913
AFIX  43
H16A  2    0.935036    0.785865    0.418411    11.00000   -1.20000
AFIX   0
C17   1    1.421813    0.776259    0.116820    11.00000    0.08786    0.07542 =
         0.05803    0.01054    0.01330   -0.05164
AFIX  23
H17A  2    1.473638    0.705911    0.136985    11.00000   -1.20000
H17B  2    1.364358    0.762191    0.079165    11.00000   -1.20000
AFIX   0
C18   1    1.544313    0.837653    0.071567    11.00000    0.05209    0.06693 =
         0.06428    0.02962   -0.01384   -0.03174
C19   1    1.646514    0.786447    0.004201    11.00000    0.06817    0.05650 =
         0.07927    0.01817   -0.01165   -0.02977
AFIX  43
H19A  2    1.643184    0.718611   -0.013995    11.00000   -1.20000
AFIX   0
C20   1    1.754529    0.833190   -0.037408    11.00000    0.06368    0.05081 =
         0.06795    0.01121   -0.00771   -0.01964
AFIX  43
H20A  2    1.824293    0.795763   -0.083665    11.00000   -1.20000
AFIX   0
C21   1    1.662150    0.984769    0.050670    11.00000    0.04263    0.06169 =
         0.05413    0.01253   -0.00487   -0.02082
AFIX  43
H21A  2    1.665284    1.053712    0.066742    11.00000   -1.20000
AFIX   0
C22   1    1.549163    0.939479    0.095761    11.00000    0.04371    0.08851 =
         0.05138    0.01757   -0.00236   -0.01856
AFIX  43
H22A  2    1.478327    0.977623    0.141435    11.00000   -1.20000
AFIX   0
C23   1    0.185096   -0.241989    0.919102    11.00000    0.07392    0.05232 =
         0.08054    0.00078    0.00390   -0.01889
C24   1    0.272201   -0.367108    0.910775    11.00000    0.12198    0.08195 =
         0.10964   -0.00009   -0.01392   -0.01888
C25   1    0.184172   -0.438373    0.939729    11.00000    0.19842    0.12774 =
         0.17927    0.01029   -0.00967   -0.03550
C26   1    1.164947    0.272403    0.371315    11.00000    0.07154    0.10118 =
         0.08867   -0.02158    0.01514   -0.03646
C27   1    1.267333    0.199566    0.296849    11.00000    0.08791    0.10850 =
         0.10031   -0.02971   -0.00105   -0.02336
C28   1    1.389282    0.240746    0.247222    11.00000    0.11916    0.14093 =
         0.13079   -0.05825    0.04028   -0.05240
O1W   4    0.169800   -0.271598    0.695864    11.00000    0.08694    0.16234 =
         0.10556    0.00926   -0.00966   -0.03604
O2W   4    0.213285   -0.114130    0.582413    10.75000    0.27464    0.14364 =
         0.12127    0.00313   -0.02425   -0.12525
O3W   4    1.476848    0.107652    0.485075    11.00000    0.26935    0.24133 =
         0.13928    0.01923   -0.04817   -0.12692
O2W'  4    0.093064    0.024256    0.474070    10.25000    0.23265    0.12639 =
         0.12646    0.04377   -0.06907   -0.10952
AFIX   3
H3WB  2    1.542474    0.142436    0.460790    11.00000   -1.50000
H1WA  2    0.175454   -0.278334    0.746950    11.00000   -1.50000
H1WB  2    0.123064   -0.322514    0.689570    11.00000   -1.50000
H3WA  2    1.390444    0.150506    0.470230    11.00000   -1.50000
 
HKLF 4
 
REM  1 in P-1
REM R1 =  0.0581 for   4437 Fo > 4sig(Fo)  and  0.0852 for all   6423 data
REM    487 parameters refined using    120 restraints
 
END  
     

REM Highest difference peak  1.415,  deepest hole -1.079,  1-sigma level  0.097
Q1    1   1.3808  0.8644  0.1580  11.00000  0.05    1.42
Q2    1   0.3094  0.3414  0.7296  11.00000  0.05    0.82
Q3    1   0.2627 -0.4164  1.0313  11.00000  0.05    0.78
Q4    1   0.8723  0.6157  0.4612  11.00000  0.05    0.76
Q5    1   0.0410 -0.3933  0.9787  11.00000  0.05    0.73
;

_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)+(0.0857P)²+5.1784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    Const
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6423
_refine_ls_number_parameters     487
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.065
_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 -0.05643(6) -0.00030(5) 0.91574(4) 0.0685(2) Uani 1 1 d . . .
Ag2 Ag 0.90307(7) 0.54909(6) 0.43319(4) 0.0821(3) Uani 1 1 d . . .
S1 S 0.3567(3) 0.37629(19) 0.68716(15) 0.0847(7) Uani 1 1 d . . .
S2 S 1.2958(3) 0.86477(19) 0.19977(15) 0.0842(6) Uani 1 1 d . . .
N1 N 0.0949(6) 0.0814(5) 0.8359(3) 0.0524(13) Uani 1 1 d . . .
N2 N 0.7378(6) 0.4833(5) 0.5148(3) 0.0553(14) Uani 1 1 d . . .
N3 N 1.0328(7) 0.6444(6) 0.3546(4) 0.0699(17) Uani 1 1 d . . .
N4 N 1.7652(6) 0.9315(4) -0.0147(3) 0.0508(13) Uani 1 1 d . . .
O1 O 0.1336(8) -0.2046(5) 0.8597(4) 0.0950(19) Uani 1 1 d . . .
O2 O 0.1852(9) -0.1955(5) 0.9815(4) 0.104(2) Uani 1 1 d . . .
O3 O 1.2026(10) 0.2469(7) 0.4368(5) 0.125(3) Uani 1 1 d . . .
O4 O 1.0622(9) 0.3496(7) 0.3584(5) 0.125(3) Uani 1 1 d . . .
F1 F 0.3946(13) -0.3951(8) 0.9510(8) 0.223(5) Uani 1 1 d . . .
F2 F 0.3474(9) -0.4037(6) 0.8335(4) 0.140(3) Uani 1 1 d . . .
F3 F 0.0745(14) -0.4184(9) 0.8984(10) 0.233(5) Uani 1 1 d U . .
F4 F 0.1134(18) -0.4112(8) 1.0151(7) 0.271(6) Uani 1 1 d U . .
F5 F 0.2555(14) -0.5446(5) 0.9319(6) 0.218(5) Uani 1 1 d U . .
F6 F 1.1877(9) 0.1812(9) 0.2461(5) 0.179(4) Uani 1 1 d . . .
F7 F 1.3376(11) 0.0965(7) 0.3161(6) 0.172(3) Uani 1 1 d . . .
F8 F 1.3425(17) 0.3396(10) 0.2267(10) 0.336(12) Uani 1 1 d . . .
F9 F 1.4813(13) 0.2468(14) 0.2942(7) 0.261(8) Uani 1 1 d . . .
F10 F 1.4759(8) 0.1813(7) 0.1846(4) 0.162(3) Uani 1 1 d . . .
C1 C 0.1966(8) 0.0282(6) 0.7692(4) 0.0625(18) Uani 1 1 d . . .
H1A H 0.2020 -0.0452 0.7594 0.075 Uiso 1 1 calc R . .
C2 C 0.2922(9) 0.0745(6) 0.7151(5) 0.0675(19) Uani 1 1 d . . .
H2A H 0.3595 0.0337 0.6695 0.081 Uiso 1 1 calc R . .
C3 C 0.2884(7) 0.1793(6) 0.7282(4) 0.0540(16) Uani 1 1 d . . .
C4 C 0.1840(8) 0.2384(6) 0.7964(5) 0.0611(18) Uani 1 1 d . . .
H4A H 0.1769 0.3120 0.8067 0.073 Uiso 1 1 calc R . .
C5 C 0.0906(8) 0.1845(6) 0.8488(4) 0.0570(16) Uani 1 1 d . . .
H5A H 0.0221 0.2233 0.8949 0.068 Uiso 1 1 calc R . .
C6 C 0.4012(8) 0.2291(6) 0.6629(5) 0.070(2) Uani 1 1 d . . .
H6A H 0.3883 0.2187 0.6083 0.084 Uiso 1 1 calc R . .
H6B H 0.5070 0.1917 0.6644 0.084 Uiso 1 1 calc R . .
C7 C 0.5100(8) 0.4107(6) 0.6179(4) 0.0586(17) Uani 1 1 d . . .
C8 C 0.6335(8) 0.3369(6) 0.5652(4) 0.0610(18) Uani 1 1 d . . .
H8A H 0.6413 0.2617 0.5639 0.073 Uiso 1 1 calc R . .
C9 C 0.7426(8) 0.3771(6) 0.5156(4) 0.0610(18) Uani 1 1 d . . .
H9A H 0.8245 0.3274 0.4806 0.073 Uiso 1 1 calc R . .
C10 C 0.6171(8) 0.5532(7) 0.5660(4) 0.0627(18) Uani 1 1 d . . .
H10A H 0.6114 0.6281 0.5663 0.075 Uiso 1 1 calc R . .
C11 C 0.5035(8) 0.5204(6) 0.6172(4) 0.0636(18) Uani 1 1 d . . .
H11A H 0.4223 0.5719 0.6513 0.076 Uiso 1 1 calc R . .
C12 C 1.1400(9) 0.6014(8) 0.2888(5) 0.082(2) Uani 1 1 d . . .
H12A H 1.1603 0.5268 0.2754 0.099 Uiso 1 1 calc R . .
C13 C 1.2267(8) 0.6650(7) 0.2370(5) 0.073(2) Uani 1 1 d . . .
H13A H 1.3007 0.6331 0.1904 0.088 Uiso 1 1 calc R . .
C14 C 1.1971(8) 0.7739(6) 0.2584(5) 0.0623(18) Uani 1 1 d . . .
C15 C 1.0880(9) 0.8203(8) 0.3251(5) 0.077(2) Uani 1 1 d . . .
H15A H 1.0663 0.8948 0.3392 0.092 Uiso 1 1 calc R . .
C16 C 1.0094(9) 0.7538(8) 0.3718(5) 0.074(2) Uani 1 1 d . . .
H16A H 0.9351 0.7858 0.4184 0.089 Uiso 1 1 calc R . .
C17 C 1.4219(9) 0.7762(7) 0.1169(4) 0.073(2) Uani 1 1 d . . .
H17A H 1.4738 0.7059 0.1371 0.088 Uiso 1 1 calc R . .
H17B H 1.3644 0.7621 0.0793 0.088 Uiso 1 1 calc R . .
C18 C 1.5444(8) 0.8377(6) 0.0716(4) 0.0588(18) Uani 1 1 d . . .
C19 C 1.6465(9) 0.7864(6) 0.0042(5) 0.0670(19) Uani 1 1 d . . .
H19A H 1.6432 0.7185 -0.0140 0.080 Uiso 1 1 calc R . .
C20 C 1.7545(8) 0.8332(6) -0.0374(5) 0.0618(18) Uani 1 1 d . . .
H20A H 1.8243 0.7958 -0.0836 0.074 Uiso 1 1 calc R . .
C21 C 1.6622(7) 0.9848(6) 0.0506(4) 0.0531(16) Uani 1 1 d . . .
H21A H 1.6653 1.0538 0.0667 0.064 Uiso 1 1 calc R . .
C22 C 1.5491(8) 0.9395(7) 0.0958(4) 0.0630(19) Uani 1 1 d . . .
H22A H 1.4783 0.9776 0.1414 0.076 Uiso 1 1 calc R . .
C23 C 0.1850(10) -0.2419(7) 0.9191(6) 0.072(2) Uani 1 1 d U . .
C24 C 0.2722(15) -0.3671(9) 0.9107(7) 0.109(3) Uani 1 1 d U . .
C25 C 0.184(3) -0.4384(16) 0.9400(13) 0.176(5) Uani 1 1 d U . .
C26 C 1.1651(12) 0.2723(10) 0.3714(7) 0.090(3) Uani 1 1 d U . .
C27 C 1.2674(13) 0.1996(10) 0.2969(7) 0.103(3) Uani 1 1 d U . .
C28 C 1.3893(18) 0.2409(13) 0.2473(10) 0.137(4) Uani 1 1 d U . .
O1W O 0.1699(8) -0.2716(8) 0.6958(5) 0.121(3) Uani 1 1 d . . .
O2W O 0.214(2) -0.1142(11) 0.5824(7) 0.169(6) Uani 0.75 1 d P . .
O3W O 1.4768(18) 0.1078(12) 0.4850(7) 0.206(5) Uani 1 1 d . . .
O2W' O 0.092(5) 0.025(3) 0.4740(19) 0.144(14) Uani 0.25 1 d P . .
H3WB H 1.5416 0.1428 0.4608 0.217 Uiso 1 1 d R . .
H1WA H 0.1746 -0.2780 0.7469 0.217 Uiso 1 1 d R . .
H1WB H 0.1222 -0.3222 0.6895 0.217 Uiso 1 1 d R . .
H3WA H 1.3896 0.1508 0.4702 0.217 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 N1 2.171(5) . ?
Ag1 N4 2.174(5) 1_346 ?
Ag1 Ag1 3.2435(13) 2_557 ?
Ag2 N2 2.150(5) . ?
Ag2 N3 2.153(5) . ?
Ag2 Ag2 3.1993(13) 2_766 ?
S1 C7 1.771(7) . ?
S1 C6 1.820(7) . ?
S2 C17 1.779(8) . ?
S2 C14 1.799(7) . ?
N1 C5 1.313(9) . ?
N1 C1 1.342(9) . ?
N2 C9 1.326(9) . ?
N2 C10 1.349(9) . ?
N3 C12 1.317(11) . ?
N3 C16 1.363(11) . ?
N4 C21 1.331(8) . ?
N4 C20 1.348(9) . ?
N4 Ag1 2.174(5) 1_764 ?
O1 C23 1.227(11) . ?
O2 C23 1.220(11) . ?
O3 C26 1.234(13) . ?
O4 C26 1.208(13) . ?
F1 C24 1.413(14) . ?
F2 C24 1.349(12) . ?
F3 C25 1.33(2) . ?
F4 C25 1.29(2) . ?
F5 C25 1.31(2) . ?
F6 C27 1.322(12) . ?
F7 C27 1.341(14) . ?
F8 C28 1.258(18) . ?
F9 C28 1.313(19) . ?
F10 C28 1.280(12) . ?
C1 C2 1.360(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.336(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(10) . ?
C3 C6 1.583(8) . ?
C4 C5 1.392(9) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C11 1.367(10) . ?
C7 C8 1.394(10) . ?
C8 C9 1.365(9) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.355(9) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.432(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.364(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.344(11) . ?
C15 C16 1.377(10) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.598(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.343(11) . ?
C18 C22 1.377(11) . ?
C19 C20 1.356(9) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.400(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.547(14) . ?
C24 C25 1.39(2) . ?
C26 C27 1.529(14) . ?
C27 C28 1.460(16) . ?
O1W H1WA 0.8695 . ?
O1W H1WB 0.8987 . ?
O3W H3WB 0.8679 . ?
O3W H3WA 0.9203 . ?

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 N4 171.0(2) . 1_346 ?
N1 Ag1 Ag1 100.39(15) . 2_557 ?
N4 Ag1 Ag1 86.90(15) 1_346 2_557 ?
N2 Ag2 N3 168.9(2) . . ?
N2 Ag2 Ag2 81.08(15) . 2_766 ?
N3 Ag2 Ag2 105.35(17) . 2_766 ?
C7 S1 C6 101.2(3) . . ?
C17 S2 C14 102.4(3) . . ?
C5 N1 C1 116.6(6) . . ?
C5 N1 Ag1 122.7(5) . . ?
C1 N1 Ag1 120.7(4) . . ?
C9 N2 C10 116.8(5) . . ?
C9 N2 Ag2 123.9(5) . . ?
C10 N2 Ag2 119.2(4) . . ?
C12 N3 C16 116.1(7) . . ?
C12 N3 Ag2 122.9(6) . . ?
C16 N3 Ag2 121.0(5) . . ?
C21 N4 C20 117.5(5) . . ?
C21 N4 Ag1 122.0(4) . 1_764 ?
C20 N4 Ag1 120.5(4) . 1_764 ?
N1 C1 C2 124.3(7) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 C6 117.0(6) . . ?
C4 C3 C6 124.2(6) . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 H4A 120.9 . . ?
N1 C5 C4 122.9(7) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C3 C6 S1 108.4(5) . . ?
C3 C6 H6A 110.0 . . ?
S1 C6 H6A 110.0 . . ?
C3 C6 H6B 110.0 . . ?
S1 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C11 C7 C8 118.3(6) . . ?
C11 C7 S1 115.6(6) . . ?
C8 C7 S1 126.1(6) . . ?
C9 C8 C7 118.8(7) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
N2 C9 C8 123.4(7) . . ?
N2 C9 H9A 118.3 . . ?
C8 C9 H9A 118.3 . . ?
N2 C10 C11 123.7(7) . . ?
N2 C10 H10A 118.2 . . ?
C11 C10 H10A 118.2 . . ?
C10 C11 C7 119.1(7) . . ?
C10 C11 H11A 120.5 . . ?
C7 C11 H11A 120.5 . . ?
N3 C12 C13 122.6(9) . . ?
N3 C12 H12A 118.7 . . ?
C13 C12 H12A 118.7 . . ?
C14 C13 C12 117.8(8) . . ?
C14 C13 H13A 121.1 . . ?
C12 C13 H13A 121.1 . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 S2 115.9(6) . . ?
C13 C14 S2 123.2(6) . . ?
C14 C15 C16 117.9(8) . . ?
C14 C15 H15A 121.1 . . ?
C16 C15 H15A 121.1 . . ?
N3 C16 C15 124.6(8) . . ?
N3 C16 H16A 117.7 . . ?
C15 C16 H16A 117.7 . . ?
C18 C17 S2 107.4(5) . . ?
C18 C17 H17A 110.2 . . ?
S2 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
S2 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C19 C18 C22 118.7(6) . . ?
C19 C18 C17 116.8(7) . . ?
C22 C18 C17 124.5(6) . . ?
C18 C19 C20 120.2(7) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
N4 C20 C19 123.0(7) . . ?
N4 C20 H20A 118.5 . . ?
C19 C20 H20A 118.5 . . ?
N4 C21 C22 121.5(7) . . ?
N4 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C18 C22 C21 119.1(7) . . ?
C18 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
O2 C23 O1 130.6(8) . . ?
O2 C23 C24 115.1(10) . . ?
O1 C23 C24 114.2(9) . . ?
F2 C24 C25 105.8(12) . . ?
F2 C24 F1 101.0(10) . . ?
C25 C24 F1 105.7(14) . . ?
F2 C24 C23 114.5(9) . . ?
C25 C24 C23 115.9(13) . . ?
F1 C24 C23 112.6(10) . . ?
F4 C25 F5 110.8(16) . . ?
F4 C25 F3 106(2) . . ?
F5 C25 F3 107.5(19) . . ?
F4 C25 C24 109.4(17) . . ?
F5 C25 C24 116.6(18) . . ?
F3 C25 C24 106.4(16) . . ?
O4 C26 O3 128.2(10) . . ?
O4 C26 C27 116.4(12) . . ?
O3 C26 C27 115.3(11) . . ?
F6 C27 F7 102.2(10) . . ?
F6 C27 C28 106.1(12) . . ?
F7 C27 C28 105.5(11) . . ?
F6 C27 C26 112.4(10) . . ?
F7 C27 C26 113.3(11) . . ?
C28 C27 C26 116.1(10) . . ?
F8 C28 F10 109.5(15) . . ?
F8 C28 F9 102.9(16) . . ?
F10 C28 F9 105.5(13) . . ?
F8 C28 C27 113.4(14) . . ?
F10 C28 C27 117.1(12) . . ?
F9 C28 C27 107.2(14) . . ?
H1WA O1W H1WB 102.3 . . ?
H3WB O3W H3WA 99.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Ag1 N1 C5 80.2(15) 1_346 . . . ?
Ag1 Ag1 N1 C5 -63.9(5) 2_557 . . . ?
N4 Ag1 N1 C1 -98.4(14) 1_346 . . . ?
Ag1 Ag1 N1 C1 117.5(5) 2_557 . . . ?
N3 Ag2 N2 C9 153.6(11) . . . . ?
Ag2 Ag2 N2 C9 -80.0(5) 2_766 . . . ?
N3 Ag2 N2 C10 -23.1(15) . . . . ?
Ag2 Ag2 N2 C10 103.3(5) 2_766 . . . ?
N2 Ag2 N3 C12 -146.1(11) . . . . ?
Ag2 Ag2 N3 C12 89.5(7) 2_766 . . . ?
N2 Ag2 N3 C16 35.2(16) . . . . ?
Ag2 Ag2 N3 C16 -89.2(6) 2_766 . . . ?
C5 N1 C1 C2 -0.6(11) . . . . ?
Ag1 N1 C1 C2 178.1(6) . . . . ?
N1 C1 C2 C3 0.9(12) . . . . ?
C1 C2 C3 C4 -1.2(11) . . . . ?
C1 C2 C3 C6 -179.5(7) . . . . ?
C2 C3 C4 C5 1.4(11) . . . . ?
C6 C3 C4 C5 179.5(7) . . . . ?
C1 N1 C5 C4 0.7(10) . . . . ?
Ag1 N1 C5 C4 -177.9(5) . . . . ?
C3 C4 C5 N1 -1.2(11) . . . . ?
C2 C3 C6 S1 172.7(6) . . . . ?
C4 C3 C6 S1 -5.5(9) . . . . ?
C7 S1 C6 C3 171.9(5) . . . . ?
C6 S1 C7 C11 175.7(6) . . . . ?
C6 S1 C7 C8 -4.1(8) . . . . ?
C11 C7 C8 C9 0.3(11) . . . . ?
S1 C7 C8 C9 -179.9(6) . . . . ?
C10 N2 C9 C8 -0.3(11) . . . . ?
Ag2 N2 C9 C8 -177.1(5) . . . . ?
C7 C8 C9 N2 0.1(11) . . . . ?
C9 N2 C10 C11 0.1(11) . . . . ?
Ag2 N2 C10 C11 177.1(6) . . . . ?
N2 C10 C11 C7 0.3(12) . . . . ?
C8 C7 C11 C10 -0.5(11) . . . . ?
S1 C7 C11 C10 179.7(6) . . . . ?
C16 N3 C12 C13 -0.8(12) . . . . ?
Ag2 N3 C12 C13 -179.6(6) . . . . ?
N3 C12 C13 C14 1.1(13) . . . . ?
C12 C13 C14 C15 -1.3(12) . . . . ?
C12 C13 C14 S2 -179.9(6) . . . . ?
C17 S2 C14 C15 -177.8(7) . . . . ?
C17 S2 C14 C13 0.9(8) . . . . ?
C13 C14 C15 C16 1.2(12) . . . . ?
S2 C14 C15 C16 180.0(6) . . . . ?
C12 N3 C16 C15 0.8(12) . . . . ?
Ag2 N3 C16 C15 179.6(6) . . . . ?
C14 C15 C16 N3 -1.0(13) . . . . ?
C14 S2 C17 C18 -166.7(5) . . . . ?
S2 C17 C18 C19 -176.9(6) . . . . ?
S2 C17 C18 C22 1.4(10) . . . . ?
C22 C18 C19 C20 1.8(11) . . . . ?
C17 C18 C19 C20 -179.7(7) . . . . ?
C21 N4 C20 C19 -1.5(10) . . . . ?
Ag1 N4 C20 C19 179.4(6) 1_764 . . . ?
C18 C19 C20 N4 -0.4(12) . . . . ?
C20 N4 C21 C22 1.8(10) . . . . ?
Ag1 N4 C21 C22 -179.0(5) 1_764 . . . ?
C19 C18 C22 C21 -1.5(11) . . . . ?
C17 C18 C22 C21 -179.8(7) . . . . ?
N4 C21 C22 C18 -0.4(10) . . . . ?
O2 C23 C24 F2 -143.8(10) . . . . ?
O1 C23 C24 F2 32.7(14) . . . . ?
O2 C23 C24 C25 92.5(16) . . . . ?
O1 C23 C24 C25 -90.9(15) . . . . ?
O2 C23 C24 F1 -29.3(14) . . . . ?
O1 C23 C24 F1 147.3(10) . . . . ?
F2 C24 C25 F4 177.4(15) . . . . ?
F1 C24 C25 F4 70.8(19) . . . . ?
C23 C24 C25 F4 -55(2) . . . . ?
F2 C24 C25 F5 51(2) . . . . ?
F1 C24 C25 F5 -56(2) . . . . ?
C23 C24 C25 F5 178.7(15) . . . . ?
F2 C24 C25 F3 -69.1(17) . . . . ?
F1 C24 C25 F3 -175.7(13) . . . . ?
C23 C24 C25 F3 58.9(19) . . . . ?
O4 C26 C27 F6 -40.9(15) . . . . ?
O3 C26 C27 F6 141.9(11) . . . . ?
O4 C26 C27 F7 -156.1(10) . . . . ?
O3 C26 C27 F7 26.7(14) . . . . ?
O4 C26 C27 C28 81.5(16) . . . . ?
O3 C26 C27 C28 -95.7(15) . . . . ?
F6 C27 C28 F8 74.8(19) . . . . ?
F7 C27 C28 F8 -177.3(17) . . . . ?
C26 C27 C28 F8 -51(2) . . . . ?
F6 C27 C28 F10 -54(2) . . . . ?
F7 C27 C28 F10 54(2) . . . . ?
C26 C27 C28 F10 -179.9(14) . . . . ?
F6 C27 C28 F9 -172.3(12) . . . . ?
F7 C27 C28 F9 -64.4(14) . . . . ?
C26 C27 C28 F9 62.0(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 999949'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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data_CCDC999950

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H36 Ag2 N4 O11 S2'
_chemical_formula_weight         848.44

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.6624(10)
_cell_length_b                   13.8203(10)
_cell_length_c                   12.4355(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.075(4)
_cell_angle_gamma                90
_cell_volume                     1731.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.308
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15871
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         27.943
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6334
_reflns_number_gt                3180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1306P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6334
_refine_ls_number_parameters     327
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2336
_refine_ls_wR_factor_gt          0.1883
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.88596(15) 0.82983(7) 0.81448(14) 0.0723(5) Uani 1 1 d . . . . .
Ag2 Ag 0.59380(17) 0.89621(9) 0.65290(15) 0.0762(5) Uani 1 1 d . . . . .
S1 S 0.872(2) 0.3544(7) 0.9131(18) 0.063(4) Uani 0.53(2) 1 d D . P A 1
C6 C 0.994(5) 0.2908(18) 0.865(5) 0.071(4) Uani 0.53(2) 1 d D . P A 1
H6A H 0.9988 0.3213 0.7959 0.085 Uiso 0.53(2) 1 calc R U P A 1
H6B H 1.0809 0.2963 0.9224 0.085 Uiso 0.53(2) 1 calc R U P A 1
C6' C 0.877(9) 0.3645(19) 0.894(10) 0.063(4) Uani 0.47(2) 1 d D . P A 2
H6'A H 0.7881 0.3409 0.8544 0.076 Uiso 0.47(2) 1 calc R U P A 2
H6'B H 0.8982 0.3501 0.9745 0.076 Uiso 0.47(2) 1 calc R U P A 2
S1' S 0.9992(17) 0.3056(7) 0.8370(12) 0.071(4) Uani 0.47(2) 1 d D . P A 2
S2 S 0.6339(5) 0.3734(3) 0.5924(4) 0.0673(14) Uani 1 1 d . . . . .
N1 N 0.8854(10) 0.6749(5) 0.8451(8) 0.052(4) Uani 1 1 d G . . . .
C1 C 0.9543(10) 0.6150(7) 0.7942(9) 0.053(5) Uani 1 1 d G . . . .
H1A H 1.0008 0.6415 0.7498 0.063 Uiso 1 1 calc R U . . .
C2 C 0.9537(10) 0.5154(7) 0.8097(9) 0.054(5) Uani 1 1 d G . . . .
H2A H 0.9998 0.4753 0.7756 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8842(11) 0.4758(5) 0.8761(9) 0.055(5) Uani 1 1 d DG . . . .
C4 C 0.8153(11) 0.5357(6) 0.9271(9) 0.058(5) Uani 1 1 d G . . . .
H4A H 0.7688 0.5092 0.9715 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8158(10) 0.6353(6) 0.9116(8) 0.037(4) Uani 1 1 d G . . . .
H5A H 0.7697 0.6754 0.9457 0.045 Uiso 1 1 calc R U . . .
C7 C 0.9596(12) 0.1828(5) 0.8409(9) 0.050(4) Uani 1 1 d DG . . . .
C8 C 1.0252(11) 0.1241(7) 0.7857(9) 0.060(5) Uani 1 1 d G . . A .
H8A H 1.0835 0.1514 0.7525 0.072 Uiso 1 1 calc R U . . .
C9 C 1.0039(11) 0.0248(7) 0.7801(9) 0.056(5) Uani 1 1 d G . . A .
H9A H 1.0478 -0.0145 0.7432 0.068 Uiso 1 1 calc R U . . .
N2 N 0.9168(11) -0.0159(5) 0.8297(9) 0.059(5) Uani 1 1 d G . . A .
C10 C 0.8512(11) 0.0427(7) 0.8849(9) 0.059(5) Uani 1 1 d G . . A .
H10A H 0.7929 0.0155 0.9180 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8726(12) 0.1421(7) 0.8905(9) 0.053(5) Uani 1 1 d G . . A .
H11A H 0.8286 0.1813 0.9274 0.064 Uiso 1 1 calc R U . . .
N3 N 0.5741(11) 0.7421(5) 0.6634(9) 0.058(5) Uani 1 1 d G . . . .
C12 C 0.6390(10) 0.6864(6) 0.6049(9) 0.048(4) Uani 1 1 d G . . . .
H12A H 0.6901 0.7161 0.5664 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6276(11) 0.5862(6) 0.6039(10) 0.058(5) Uani 1 1 d G . . . .
H13A H 0.6710 0.5489 0.5647 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5512(11) 0.5417(5) 0.6614(9) 0.048(4) Uani 1 1 d G . . . .
C15 C 0.4863(11) 0.5975(7) 0.7200(9) 0.054(4) Uani 1 1 d G . . . .
H15A H 0.4353 0.5678 0.7585 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4978(12) 0.6977(7) 0.7210(9) 0.065(5) Uani 1 1 d G . . . .
H16A H 0.4543 0.7350 0.7601 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5264(18) 0.4268(10) 0.6644(15) 0.054(5) Uani 1 1 d . . . . .
H17A H 0.4342 0.4111 0.6248 0.065 Uiso 1 1 calc R U . . .
H17B H 0.5502 0.4037 0.7422 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6235(11) 0.2504(5) 0.6212(10) 0.049(4) Uani 1 1 d G . . . .
C19 C 0.6995(10) 0.1894(8) 0.5785(9) 0.051(4) Uani 1 1 d G . . . .
H19A H 0.7538 0.2151 0.5405 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6942(11) 0.0898(7) 0.5925(10) 0.084(7) Uani 1 1 d G . . . .
H20A H 0.7451 0.0490 0.5639 0.101 Uiso 1 1 calc R U . . .
N4 N 0.6130(12) 0.0513(5) 0.6493(10) 0.063(5) Uani 1 1 d G . . . .
C21 C 0.5370(12) 0.1124(8) 0.6921(10) 0.066(6) Uani 1 1 d G . . . .
H21A H 0.4826 0.0866 0.7301 0.080 Uiso 1 1 calc R U . . .
C22 C 0.5422(12) 0.2119(7) 0.6780(11) 0.063(5) Uani 1 1 d G . . . .
H22A H 0.4914 0.2527 0.7066 0.076 Uiso 1 1 calc R U . . .
C23 C 0.874(3) 0.8474(16) 0.561(2) 0.087(3) Uani 1 1 d . . . . .
C24 C 0.946(2) 0.8401(15) 0.4545(15) 0.087(3) Uani 1 1 d . . . . .
H24A H 1.0068 0.8934 0.4595 0.105 Uiso 1 1 calc R U . . .
H24B H 0.9932 0.7795 0.4586 0.105 Uiso 1 1 calc R U . . .
C25 C 0.823(2) 0.8464(15) 0.3423(18) 0.087(3) Uani 1 1 d . . . . .
O1 O 0.7593(19) 0.8754(12) 0.5372(15) 0.113(3) Uani 1 1 d . . . . .
O2 O 0.9508(18) 0.8228(13) 0.6409(16) 0.113(3) Uani 1 1 d . . . . .
O3 O 0.7628(18) 0.7697(11) 0.3075(15) 0.113(3) Uani 1 1 d . . . . .
O4 O 0.7935(18) 0.9282(10) 0.2929(15) 0.113(3) Uani 1 1 d . . . . .
O1W O 0.8212(16) 0.5887(14) 0.4350(15) 0.115(6) Uani 1 1 d . . . . .
O3W O 0.6841(19) 0.4341(12) 0.3097(19) 0.140(7) Uani 1 1 d . . . . .
O2W O 1.1029(15) 0.5919(12) 0.5736(15) 0.110(5) Uani 1 1 d . . . . .
O4W O 1.171(4) 0.7618(19) 0.679(3) 0.228(14) Uani 1 1 d . . . . .
O5W O 0.669(3) -0.006(2) 1.085(2) 0.202(11) Uani 1 1 d . . . . .
O6W O 0.635(2) -0.2761(19) 1.0958(18) 0.163(9) Uani 1 1 d . . . . .
O7W O 0.649(3) -0.133(2) 0.933(2) 0.239(16) Uani 1 1 d . . . . .
H3WB H 0.7206 0.3924 0.3659 0.358 Uiso 1 1 d R U . . .
H3WA H 0.7380 0.4853 0.3365 0.358 Uiso 1 1 d R U . . .
H4WB H 1.1133 0.7975 0.6737 0.358 Uiso 1 1 d R U . . .
H4WA H 1.1451 0.7236 0.6303 0.358 Uiso 1 1 d R U . . .
H5WB H 0.6378 -0.0306 1.1341 0.358 Uiso 1 1 d R U . . .
H5WA H 0.6620 -0.0456 1.0423 0.358 Uiso 1 1 d R U . . .
H2WB H 1.1177 0.5459 0.6262 0.358 Uiso 1 1 d R U . . .
H1WA H 0.8271 0.6487 0.4096 0.358 Uiso 1 1 d R U . . .
H1WB H 0.8346 0.6111 0.5075 0.358 Uiso 1 1 d R U . . .
H6WB H 0.6046 -0.2514 1.1483 0.358 Uiso 1 1 d R U . . .
H6WA H 0.6463 -0.3317 1.0966 0.358 Uiso 1 1 d R U . . .
H7WA H 0.6377 -0.1861 0.9700 0.358 Uiso 1 1 d R U . . .
H7WB H 0.6787 -0.1147 0.8772 0.358 Uiso 1 1 d R U . . .
H2WA H 1.0125 0.5966 0.5344 0.358 Uiso 1 1 d R U . . .


_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 2.156(17) 1_565 ?
Ag1 N1 2.175(7) . ?
Ag1 O2 2.474(17) . ?
Ag1 Ag2 3.239(2) . ?
Ag2 N3 2.148(7) . ?
Ag2 N4 2.156(12) 1_565 ?
S1 C3 1.755(11) . ?
S1 C6 1.83(2) . ?
C6 C7 1.54(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6' C3 1.56(2) . ?
C6' S1' 1.86(2) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
S1' C7 1.754(12) . ?
S2 C18 1.748(8) . ?
S2 C17 1.825(17) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1A 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9300 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C7 C8 1.3900 . ?
C7 C11 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9300 . ?
C9 N2 1.3900 . ?
C9 H9A 0.9300 . ?
N2 C10 1.3900 . ?
N2 Ag1 2.156(7) 1_545 ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
N3 C12 1.3900 . ?
N3 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 C17 1.613(16) . ?
C15 C16 1.3900 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.3900 . ?
C18 C22 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9300 . ?
C20 N4 1.3900 . ?
C20 H20A 0.9300 . ?
N4 C21 1.3900 . ?
N4 Ag2 2.155(8) 1_545 ?
C21 C22 1.3900 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 O2 1.12(2) . ?
C23 O1 1.22(3) . ?
C23 C24 1.73(3) . ?
C24 C25 1.58(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O3 1.24(2) . ?
C25 O4 1.28(2) . ?
O1W H1WA 0.8960 . ?
O1W H1WB 0.9182 . ?
O3W H3WB 0.8905 . ?
O3W H3WA 0.9047 . ?
O2W H2WB 0.8887 . ?
O2W H2WA 0.9299 . ?
O4W H4WB 0.7750 . ?
O4W H4WA 0.7865 . ?
O5W H5WB 0.8555 . ?
O5W H5WA 0.7486 . ?
O6W H6WB 0.8843 . ?
O6W H6WA 0.7787 . ?
O7W H7WA 0.8900 . ?
O7W H7WB 0.8902 . ?

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 N1 165(2) 1_565 . ?
N2 Ag1 O2 92.1(19) 1_565 . ?
N1 Ag1 O2 97.6(5) . . ?
N2 Ag1 Ag2 82(2) 1_565 . ?
N1 Ag1 Ag2 109.3(3) . . ?
O2 Ag1 Ag2 87.5(5) . . ?
N3 Ag2 N4 178(2) . 1_565 ?
N3 Ag2 Ag1 77.0(3) . . ?
N4 Ag2 Ag1 102(2) 1_565 . ?
C3 S1 C6 104.5(12) . . ?
C7 C6 S1 112.1(18) . . ?
C7 C6 H6A 109.2 . . ?
S1 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
S1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C3 C6' S1' 107.5(18) . . ?
C3 C6' H6'A 110.2 . . ?
S1' C6' H6'A 110.2 . . ?
C3 C6' H6'B 110.2 . . ?
S1' C6' H6'B 110.2 . . ?
H6'A C6' H6'B 108.5 . . ?
C7 S1' C6' 102.0(13) . . ?
C18 S2 C17 101.6(6) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Ag1 118.3(5) . . ?
C5 N1 Ag1 121.7(5) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1A 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6' 117.6(15) . . ?
C2 C3 C6' 122.4(15) . . ?
C4 C3 S1 110.7(7) . . ?
C2 C3 S1 129.2(7) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N1 C5 H5A 120.0 . . ?
C8 C7 C11 120.0 . . ?
C8 C7 C6 122.1(13) . . ?
C11 C7 C6 117.3(14) . . ?
C8 C7 S1' 112.7(7) . . ?
C11 C7 S1' 127.3(7) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
N2 C9 C8 120.0 . . ?
N2 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 N2 C10 120.0 . . ?
C9 N2 Ag1 117.8(5) . 1_545 ?
C10 N2 Ag1 122.2(5) . 1_545 ?
C11 C10 N2 120.0 . . ?
C11 C10 H10A 120.0 . . ?
N2 C10 H10A 120.0 . . ?
C10 C11 C7 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C7 C11 H11A 120.0 . . ?
C12 N3 C16 120.0 . . ?
C12 N3 Ag2 116.3(6) . . ?
C16 N3 Ag2 123.7(6) . . ?
N3 C12 C13 120.0 . . ?
N3 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C17 114.9(9) . . ?
C13 C14 C17 125.1(9) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 N3 120.0 . . ?
C15 C16 H16A 120.0 . . ?
N3 C16 H16A 120.0 . . ?
C14 C17 S2 104.7(10) . . ?
C14 C17 H17A 110.8 . . ?
S2 C17 H17A 110.8 . . ?
C14 C17 H17B 110.8 . . ?
S2 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C19 C18 C22 120.0 . . ?
C19 C18 S2 115.3(6) . . ?
C22 C18 S2 124.6(6) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
N4 C20 C19 120.0 . . ?
N4 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 N4 C20 120.0 . . ?
C21 N4 Ag2 121.6(7) . 1_545 ?
C20 N4 Ag2 118.1(7) . 1_545 ?
C22 C21 N4 120.0 . . ?
C22 C21 H21A 120.0 . . ?
N4 C21 H21A 120.0 . . ?
C21 C22 C18 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C18 C22 H22A 120.0 . . ?
O2 C23 O1 134(3) . . ?
O2 C23 C24 106(2) . . ?
O1 C23 C24 120(2) . . ?
C25 C24 C23 102.7(17) . . ?
C25 C24 H24A 111.2 . . ?
C23 C24 H24A 111.2 . . ?
C25 C24 H24B 111.2 . . ?
C23 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
O3 C25 O4 125(2) . . ?
O3 C25 C24 116.6(18) . . ?
O4 C25 C24 118.4(19) . . ?
C23 O2 Ag1 115.7(17) . . ?
H1WA O1W H1WB 91.6 . . ?
H3WB O3W H3WA 98.9 . . ?
H2WB O2W H2WA 109.8 . . ?
H4WB O4W H4WA 106.7 . . ?
H5WB O5W H5WA 104.2 . . ?
H6WB O6W H6WA 117.8 . . ?
H7WA O7W H7WB 141.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1_a C6_a C7 -155(3) . . . . ?
C3 C6' S1' C7 -170(5) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Ag1 N1 C1 C2 -178.5(7) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6' 178(6) . . . . ?
C1 C2 C3 S1 -177.6(14) . . . . ?
S1' C6' C3 C4 -171(3) . . . . ?
S1' C6' C3 C2 11(9) . . . . ?
S1' C6' C3 S1 -145(41) . . . . ?
C6 S1 C3 C4 -169(2) . . . . ?
C6 S1 C3 C2 9(3) . . . . ?
C6 S1 C3 C6' 36(35) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6' C3 C4 C5 -179(5) . . . . ?
S1 C3 C4 C5 178.0(12) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Ag1 N1 C5 C4 178.5(7) . . . . ?
S1 C6 C7 C8 169.0(19) . . . . ?
S1 C6 C7 C11 -20(5) . . . . ?
S1 C6 C7 S1' 125(13) . . . . ?
C6' S1' C7 C8 171(4) . . . . ?
C6' S1' C7 C11 -8(4) . . . . ?
C6' S1' C7 C6 -49(11) . . . . ?
C11 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C9 171(3) . . . . ?
S1' C7 C8 C9 -179.4(10) . . . . ?
C7 C8 C9 N2 0.0 . . . . ?
C8 C9 N2 C10 0.0 . . . . ?
C8 C9 N2 Ag1 178.8(8) . . . 1_545 ?
C9 N2 C10 C11 0.0 . . . . ?
Ag1 N2 C10 C11 -178.8(8) 1_545 . . . ?
N2 C10 C11 C7 0.0 . . . . ?
C8 C7 C11 C10 0.0 . . . . ?
C6 C7 C11 C10 -171(3) . . . . ?
S1' C7 C11 C10 179.3(12) . . . . ?
C16 N3 C12 C13 0.0 . . . . ?
Ag2 N3 C12 C13 -177.7(7) . . . . ?
N3 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C17 178.3(12) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C17 C14 C15 C16 -178.5(11) . . . . ?
C14 C15 C16 N3 0.0 . . . . ?
C12 N3 C16 C15 0.0 . . . . ?
Ag2 N3 C16 C15 177.5(7) . . . . ?
C15 C14 C17 S2 -175.3(7) . . . . ?
C13 C14 C17 S2 6.4(14) . . . . ?
C18 S2 C17 C14 170.1(10) . . . . ?
C17 S2 C18 C19 -178.5(9) . . . . ?
C17 S2 C18 C22 4.2(10) . . . . ?
C22 C18 C19 C20 0.0 . . . . ?
S2 C18 C19 C20 -177.4(9) . . . . ?
C18 C19 C20 N4 0.0 . . . . ?
C19 C20 N4 C21 0.0 . . . . ?
C19 C20 N4 Ag2 173.7(7) . . . 1_545 ?
C20 N4 C21 C22 0.0 . . . . ?
Ag2 N4 C21 C22 -173.5(8) 1_545 . . . ?
N4 C21 C22 C18 0.0 . . . . ?
C19 C18 C22 C21 0.0 . . . . ?
S2 C18 C22 C21 177.1(10) . . . . ?
O2 C23 C24 C25 164.5(19) . . . . ?
O1 C23 C24 C25 -15(3) . . . . ?
C23 C24 C25 O3 -84(2) . . . . ?
C23 C24 C25 O4 97(2) . . . . ?
O1 C23 O2 Ag1 -3(4) . . . . ?
C24 C23 O2 Ag1 177.5(10) . . . . ?

_refine_diff_density_max         1.209
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.131

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 999950'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CCDC999951

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 Ag2 F6 N4 O6 S2'
_chemical_formula_weight         922.41

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2445(4)
_cell_length_b                   13.1403(4)
_cell_length_c                   13.7311(5)
_cell_angle_alpha                77.007(2)
_cell_angle_beta                 77.419(2)
_cell_angle_gamma                68.795(2)
_cell_volume                     1822.13(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.264
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-SCAN
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27010
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         25.748
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6944
_reflns_number_gt                4198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²+4.5628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6944
_refine_ls_number_parameters     451
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.035
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.47073(2) 0.45145(2) 0.90971(2) 0.06962(7) Uani 1 1 d . . . . .
N3 N 0.61534(19) 0.28797(14) 0.90350(15) 0.0672(7) Uani 1 1 d . . . . .
N4 N 1.32902(16) -0.38428(13) 0.89388(13) 0.0549(6) Uani 1 1 d . . . . .
C12 C 0.5845(3) 0.19333(19) 0.9318(2) 0.0810(11) Uani 1 1 d . . . . .
H12A H 0.4987 0.1986 0.9552 0.097 Uiso 1 1 calc R U . . .
C13 C 0.6761(2) 0.0893(2) 0.9271(2) 0.0802(10) Uani 1 1 d . . . . .
H13A H 0.6528 0.0258 0.9468 0.096 Uiso 1 1 calc R U . . .
C14 C 0.8020(2) 0.08306(17) 0.89237(18) 0.0627(8) Uani 1 1 d . . . . .
C15 C 0.8346(2) 0.17350(18) 0.86563(19) 0.0689(9) Uani 1 1 d . . . . .
H15A H 0.9203 0.1687 0.8429 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7360(2) 0.27993(19) 0.87188(17) 0.0679(9) Uani 1 1 d . . . . .
H16A H 0.7589 0.3437 0.8531 0.081 Uiso 1 1 calc R U . . .
S2 S 1.06131(13) -0.03300(11) 0.85721(13) 0.0826(3) Uani 0.5 1 d D . P A 1
C17 C 0.8990(4) -0.0414(4) 0.8877(7) 0.172(4) Uani 0.5 1 d D . P A 1
H17A H 0.8818 -0.0719 0.8362 0.206 Uiso 0.5 1 calc R U P A 1
H17B H 0.8888 -0.0883 0.9524 0.206 Uiso 0.5 1 calc R U P A 1
S2' S 1.05906(13) -0.02051(11) 0.84993(13) 0.0826(3) Uani 0.5 1 d D . P A 2
C17' C 0.9012(3) -0.0345(3) 0.8870(3) 0.0543(11) Uiso 0.5 1 d D . P A 2
H17C H 0.8834 -0.0678 0.8379 0.065 Uiso 0.5 1 calc R U P A 2
H17D H 0.8963 -0.0811 0.9524 0.065 Uiso 0.5 1 calc R U P A 2
C18 C 1.1547(2) -0.17046(18) 0.87163(17) 0.0643(8) Uani 1 1 d . . . . .
C19 C 1.1115(2) -0.25926(19) 0.90177(19) 0.0694(9) Uani 1 1 d . . . . .
H19A H 1.0237 -0.2494 0.9144 0.083 Uiso 1 1 calc R U . . .
C20 C 1.2026(2) -0.36481(19) 0.91297(19) 0.0660(9) Uani 1 1 d . . . . .
H20A H 1.1732 -0.4250 0.9351 0.079 Uiso 1 1 calc R U . . .
C21 C 1.3659(2) -0.29381(16) 0.86375(16) 0.0579(8) Uani 1 1 d . . . . .
H21A H 1.4539 -0.3046 0.8505 0.069 Uiso 1 1 calc R U . . .
C22 C 1.2850(2) -0.18941(17) 0.85143(17) 0.0648(9) Uani 1 1 d . . . . .
H22A H 1.3169 -0.1306 0.8295 0.078 Uiso 1 1 calc R U . . .
O1 O 0.6899(2) 0.62907(16) 0.94584(16) 0.1033(9) Uani 1 1 d . . . . .
O2 O 0.66296(16) 0.53868(14) 0.83457(17) 0.0962(8) Uani 1 1 d . . . . .
O3 O 0.87554(18) 0.90140(14) 0.61629(18) 0.1039(9) Uani 1 1 d . . . . .
O4 O 0.8007(3) 0.83010(19) 0.52701(18) 0.1389(12) Uani 1 1 d . . . . .
O5 O 0.7585(3) 0.7786(3) 1.0233(2) 0.1746(16) Uani 1 1 d . . . . .
H5 H 0.7218 0.7437 1.0044 0.262 Uiso 1 1 d R U . . .
O6 O 0.7316(4) 0.7142(4) 0.4212(3) 0.268(2) Uani 1 1 d . . . . .
H6 H 0.7411 0.7365 0.4799 0.402 Uiso 1 1 d R U . . .
C23 C 0.7218(3) 0.5840(2) 0.8720(2) 0.0797(10) Uani 1 1 d . . . . .
C24 C 0.8598(2) 0.57294(19) 0.8138(2) 0.0770(10) Uani 1 1 d . . . . .
C25 C 0.8663(2) 0.6469(2) 0.7130(2) 0.0780(10) Uani 1 1 d . . . . .
C26 C 0.7849(2) 0.76688(19) 0.7019(2) 0.0720(9) Uani 1 1 d . . . . .
C27 C 0.8218(3) 0.84114(19) 0.6039(2) 0.0780(10) Uani 1 1 d . . . . .
C28 C 0.8031(6) 0.6995(6) 1.1081(4) 0.274(5) Uani 1 1 d . . . . .
H28C H 0.7317 0.6809 1.1511 0.410 Uiso 1 1 calc R U . . .
H28B H 0.8415 0.7301 1.1453 0.410 Uiso 1 1 calc R U . . .
H28A H 0.8661 0.6342 1.0854 0.410 Uiso 1 1 calc R U . . .
C29 C 0.8255(5) 0.6281(4) 0.3810(4) 0.195(3) Uani 1 1 d . . . . .
H29C H 0.8875 0.6551 0.3330 0.292 Uiso 1 1 calc R U . . .
H29B H 0.7874 0.5934 0.3478 0.292 Uiso 1 1 calc R U . . .
H29A H 0.8676 0.5752 0.4340 0.292 Uiso 1 1 calc R U . . .
F1 F 0.92190(16) 0.46751(13) 0.79663(17) 0.1262(9) Uani 1 1 d . . . . .
F2 F 0.93116(15) 0.59013(17) 0.86995(15) 0.1251(9) Uani 1 1 d . . . . .
F3 F 0.99163(14) 0.64043(12) 0.67812(15) 0.1118(7) Uani 1 1 d . . . . .
F4 F 0.83140(19) 0.60424(13) 0.64419(14) 0.1215(8) Uani 1 1 d . . . . .
F5 F 0.66217(13) 0.77208(13) 0.71313(15) 0.1072(7) Uani 1 1 d . . . . .
F6 F 0.79683(19) 0.80166(12) 0.78666(13) 0.1146(7) Uani 1 1 d . . . . .
Ag1 Ag 0.95613(2) 0.96177(2) 0.41176(2) 0.07065(7) Uani 1 1 d . . . . .
S1 S 0.50999(6) 1.53495(5) 0.34773(6) 0.0734(2) Uani 1 1 d . . . . .
N1 N 0.79418(17) 1.11486(14) 0.40014(14) 0.0576(6) Uani 1 1 d . . . . .
N2 N 0.13082(18) 1.82073(13) 0.39058(14) 0.0605(7) Uani 1 1 d . . . . .
C1 C 0.6724(2) 1.11471(19) 0.42435(19) 0.0694(9) Uani 1 1 d . . . . .
H1A H 0.6589 1.0469 0.4468 0.083 Uiso 1 1 calc R U . . .
C2 C 0.5680(2) 1.20678(18) 0.41817(19) 0.0672(9) Uani 1 1 d . . . . .
H2A H 0.4855 1.2015 0.4340 0.081 Uiso 1 1 calc R U . . .
C3 C 0.58430(19) 1.30750(16) 0.38860(16) 0.0537(7) Uani 1 1 d . . . . .
C4 C 0.7095(2) 1.31032(19) 0.36362(18) 0.0660(9) Uani 1 1 d . . . . .
H4A H 0.7246 1.3776 0.3427 0.079 Uiso 1 1 calc R U . . .
C5 C 0.8109(2) 1.21297(17) 0.37012(17) 0.0611(8) Uani 1 1 d . . . . .
H5A H 0.8945 1.2157 0.3529 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4653(2) 1.41323(16) 0.3825(2) 0.0686(9) Uani 1 1 d . . . . .
H6A H 0.4104 1.4151 0.4477 0.082 Uiso 1 1 calc R U . . .
H6B H 0.4163 1.4116 0.3333 0.082 Uiso 1 1 calc R U . . .
C7 C 0.3567(2) 1.64056(17) 0.36674(17) 0.0604(8) Uani 1 1 d . . . . .
C8 C 0.2395(2) 1.62458(17) 0.39349(19) 0.0677(9) Uani 1 1 d . . . . .
H8A H 0.2330 1.5543 0.4030 0.081 Uiso 1 1 calc R U . . .
C9 C 0.1298(2) 1.71743(18) 0.40602(19) 0.0698(9) Uani 1 1 d . . . . .
H9A H 0.0505 1.7062 0.4266 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2464(2) 1.83189(17) 0.36435(18) 0.0615(8) Uani 1 1 d . . . . .
H10A H 0.2513 1.9028 0.3541 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3593(2) 1.74588(17) 0.35134(18) 0.0640(8) Uani 1 1 d . . . . .
H11A H 0.4376 1.7593 0.3321 0.077 Uiso 1 1 calc R U . . .


_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
Ag2 N4 2.1674(14) 1_465 ?
Ag2 N3 2.1820(16) . ?
Ag2 Ag2 3.3091(5) 2_667 ?
N3 C16 1.304(3) . ?
N3 C12 1.362(3) . ?
N4 C20 1.326(3) . ?
N4 C21 1.348(3) . ?
N4 Ag2 2.1674(14) 1_645 ?
C12 C13 1.388(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.370(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.320(4) . ?
C14 C17' 1.550(4) . ?
C14 C17 1.611(5) . ?
C15 C16 1.443(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
S2 C18 1.721(2) . ?
S2 C17 1.820(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
S2' C17' 1.801(4) . ?
S2' C18 1.863(2) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18 C19 1.369(4) . ?
C18 C22 1.370(4) . ?
C19 C20 1.394(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.341(3) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
O1 C23 1.210(4) . ?
O2 C23 1.276(4) . ?
O3 C27 1.214(4) . ?
O4 C27 1.181(4) . ?
O5 C28 1.421(6) . ?
O5 H5 0.8282 . ?
O6 C29 1.364(6) . ?
O6 H6 0.9545 . ?
C23 C24 1.555(4) . ?
C24 F2 1.329(4) . ?
C24 F1 1.356(3) . ?
C24 C25 1.506(4) . ?
C25 F3 1.364(3) . ?
C25 F4 1.386(4) . ?
C25 C26 1.502(3) . ?
C26 F5 1.332(3) . ?
C26 F6 1.391(4) . ?
C26 C27 1.547(4) . ?
C28 H28C 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28A 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29A 0.9600 . ?
Ag1 N1 2.1727(15) . ?
Ag1 N2 2.1766(15) 1_645 ?
Ag1 Ag1 3.2724(5) 2_776 ?
S1 C6 1.781(3) . ?
S1 C7 1.789(2) . ?
N1 C5 1.330(3) . ?
N1 C1 1.338(3) . ?
N2 C10 1.323(3) . ?
N2 C9 1.330(3) . ?
N2 Ag1 2.1766(15) 1_465 ?
C1 C2 1.349(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.361(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(3) . ?
C3 C6 1.542(3) . ?
C4 C5 1.372(3) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C11 1.362(3) . ?
C7 C8 1.368(4) . ?
C8 C9 1.397(3) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.369(3) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?

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 Ag2 N3 172.22(7) 1_465 . ?
N4 Ag2 Ag2 80.42(6) 1_465 2_667 ?
N3 Ag2 Ag2 106.08(6) . 2_667 ?
C16 N3 C12 118.43(19) . . ?
C16 N3 Ag2 119.16(16) . . ?
C12 N3 Ag2 122.41(16) . . ?
C20 N4 C21 115.46(17) . . ?
C20 N4 Ag2 123.67(15) . 1_645 ?
C21 N4 Ag2 120.87(14) . 1_645 ?
N3 C12 C13 122.5(3) . . ?
N3 C12 H12A 118.8 . . ?
C13 C12 H12A 118.8 . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 H13A 121.0 . . ?
C12 C13 H13A 121.0 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 C17' 122.9(2) . . ?
C13 C14 C17' 116.4(2) . . ?
C15 C14 C17 125.8(3) . . ?
C13 C14 C17 113.6(3) . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
N3 C16 C15 121.0(2) . . ?
N3 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 S2 C17 101.8(2) . . ?
C14 C17 S2 106.4(3) . . ?
C14 C17 H17A 110.4 . . ?
S2 C17 H17A 110.4 . . ?
C14 C17 H17B 110.4 . . ?
S2 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17' S2' C18 97.45(16) . . ?
C14 C17' S2' 107.5(3) . . ?
C14 C17' H17C 110.2 . . ?
S2' C17' H17C 110.2 . . ?
C14 C17' H17D 110.2 . . ?
S2' C17' H17D 110.2 . . ?
H17C C17' H17D 108.5 . . ?
C19 C18 C22 118.67(19) . . ?
C19 C18 S2 126.70(19) . . ?
C22 C18 S2 114.6(2) . . ?
C19 C18 S2' 128.77(19) . . ?
C22 C18 S2' 112.54(19) . . ?
C18 C19 C20 118.2(2) . . ?
C18 C19 H19A 120.9 . . ?
C20 C19 H19A 120.9 . . ?
N4 C20 C19 123.7(2) . . ?
N4 C20 H20A 118.1 . . ?
C19 C20 H20A 118.1 . . ?
C22 C21 N4 124.8(2) . . ?
C22 C21 H21A 117.6 . . ?
N4 C21 H21A 117.6 . . ?
C21 C22 C18 119.1(2) . . ?
C21 C22 H22A 120.4 . . ?
C18 C22 H22A 120.4 . . ?
C28 O5 H5 97.5 . . ?
C29 O6 H6 120.6 . . ?
O1 C23 O2 130.9(3) . . ?
O1 C23 C24 116.4(3) . . ?
O2 C23 C24 112.7(2) . . ?
F2 C24 F1 104.7(2) . . ?
F2 C24 C25 108.4(2) . . ?
F1 C24 C25 106.9(2) . . ?
F2 C24 C23 110.9(2) . . ?
F1 C24 C23 109.8(2) . . ?
C25 C24 C23 115.56(19) . . ?
F3 C25 F4 105.3(2) . . ?
F3 C25 C26 108.2(2) . . ?
F4 C25 C26 104.8(2) . . ?
F3 C25 C24 108.9(2) . . ?
F4 C25 C24 108.2(2) . . ?
C26 C25 C24 120.4(2) . . ?
F5 C26 F6 106.0(2) . . ?
F5 C26 C25 107.6(2) . . ?
F6 C26 C25 104.0(2) . . ?
F5 C26 C27 111.6(2) . . ?
F6 C26 C27 110.8(2) . . ?
C25 C26 C27 116.1(2) . . ?
O4 C27 O3 127.8(3) . . ?
O4 C27 C26 118.1(3) . . ?
O3 C27 C26 114.0(3) . . ?
O5 C28 H28C 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
O5 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
O6 C29 H29C 109.5 . . ?
O6 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
O6 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
N1 Ag1 N2 168.06(7) . 1_645 ?
N1 Ag1 Ag1 90.33(6) . 2_776 ?
N2 Ag1 Ag1 95.46(6) 1_645 2_776 ?
C6 S1 C7 101.53(11) . . ?
C5 N1 C1 116.81(17) . . ?
C5 N1 Ag1 121.93(15) . . ?
C1 N1 Ag1 121.25(15) . . ?
C10 N2 C9 115.26(18) . . ?
C10 N2 Ag1 121.92(14) . 1_465 ?
C9 N2 Ag1 122.79(16) . 1_465 ?
N1 C1 C2 124.0(2) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 117.78(18) . . ?
C2 C3 C6 119.8(2) . . ?
C4 C3 C6 122.4(2) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 122.5(2) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C3 C6 S1 111.79(17) . . ?
C3 C6 H6A 109.3 . . ?
S1 C6 H6A 109.3 . . ?
C3 C6 H6B 109.3 . . ?
S1 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C11 C7 C8 118.24(19) . . ?
C11 C7 S1 115.85(19) . . ?
C8 C7 S1 125.90(18) . . ?
C7 C8 C9 117.7(2) . . ?
C7 C8 H8A 121.1 . . ?
C9 C8 H8A 121.1 . . ?
N2 C9 C8 124.7(2) . . ?
N2 C9 H9A 117.7 . . ?
C8 C9 H9A 117.7 . . ?
N2 C10 C11 124.3(2) . . ?
N2 C10 H10A 117.9 . . ?
C11 C10 H10A 117.9 . . ?
C7 C11 C10 119.8(2) . . ?
C7 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N3 C12 C13 -0.8(4) . . . . ?
Ag2 N3 C12 C13 179.4(2) . . . . ?
N3 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C12 C13 C14 C17' -179.3(3) . . . . ?
C12 C13 C14 C17 -178.6(5) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C17' C14 C15 C16 179.3(3) . . . . ?
C17 C14 C15 C16 178.6(5) . . . . ?
C12 N3 C16 C15 0.8(4) . . . . ?
Ag2 N3 C16 C15 -179.38(18) . . . . ?
C14 C15 C16 N3 0.0(4) . . . . ?
C15 C14 C17 S2 8.3(8) . . . . ?
C13 C14 C17 S2 -172.3(3) . . . . ?
C17' C14 C17 S2 -4(8) . . . . ?
C18 S2 C17 C14 172.1(4) . . . . ?
C15 C14 C17' S2' 4.7(4) . . . . ?
C13 C14 C17' S2' -175.1(2) . . . . ?
C17 C14 C17' S2' 173(8) . . . . ?
C18 S2' C17' C14 170.8(3) . . . . ?
C17 S2 C18 C19 -1.8(4) . . . . ?
C17 S2 C18 C22 179.1(4) . . . . ?
C17 S2 C18 S2' 134.6(19) . . . . ?
C17' S2' C18 C19 2.7(3) . . . . ?
C17' S2' C18 C22 -178.8(2) . . . . ?
C17' S2' C18 S2 -42.4(18) . . . . ?
C22 C18 C19 C20 1.6(4) . . . . ?
S2 C18 C19 C20 -177.4(2) . . . . ?
S2' C18 C19 C20 -180.0(2) . . . . ?
C21 N4 C20 C19 1.1(4) . . . . ?
Ag2 N4 C20 C19 -179.3(2) 1_645 . . . ?
C18 C19 C20 N4 -1.6(4) . . . . ?
C20 N4 C21 C22 -0.8(4) . . . . ?
Ag2 N4 C21 C22 179.60(19) 1_645 . . . ?
N4 C21 C22 C18 0.9(4) . . . . ?
C19 C18 C22 C21 -1.4(4) . . . . ?
S2 C18 C22 C21 177.8(2) . . . . ?
S2' C18 C22 C21 180.0(2) . . . . ?
O1 C23 C24 F2 15.9(3) . . . . ?
O2 C23 C24 F2 -161.4(2) . . . . ?
O1 C23 C24 F1 131.1(3) . . . . ?
O2 C23 C24 F1 -46.2(3) . . . . ?
O1 C23 C24 C25 -107.9(3) . . . . ?
O2 C23 C24 C25 74.7(3) . . . . ?
F2 C24 C25 F3 45.9(3) . . . . ?
F1 C24 C25 F3 -66.4(3) . . . . ?
C23 C24 C25 F3 171.1(2) . . . . ?
F2 C24 C25 F4 159.88(18) . . . . ?
F1 C24 C25 F4 47.5(3) . . . . ?
C23 C24 C25 F4 -75.0(3) . . . . ?
F2 C24 C25 C26 -79.7(3) . . . . ?
F1 C24 C25 C26 167.9(3) . . . . ?
C23 C24 C25 C26 45.4(4) . . . . ?
F3 C25 C26 F5 165.6(2) . . . . ?
F4 C25 C26 F5 53.7(3) . . . . ?
C24 C25 C26 F5 -68.3(4) . . . . ?
F3 C25 C26 F6 -82.2(3) . . . . ?
F4 C25 C26 F6 165.86(19) . . . . ?
C24 C25 C26 F6 43.8(3) . . . . ?
F3 C25 C26 C27 39.8(4) . . . . ?
F4 C25 C26 C27 -72.1(3) . . . . ?
C24 C25 C26 C27 165.8(3) . . . . ?
F5 C26 C27 O4 -52.7(3) . . . . ?
F6 C26 C27 O4 -170.6(2) . . . . ?
C25 C26 C27 O4 71.1(4) . . . . ?
F5 C26 C27 O3 130.5(2) . . . . ?
F6 C26 C27 O3 12.6(3) . . . . ?
C25 C26 C27 O3 -105.7(3) . . . . ?
C5 N1 C1 C2 1.3(4) . . . . ?
Ag1 N1 C1 C2 -179.6(2) . . . . ?
N1 C1 C2 C3 -2.0(4) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C6 -179.3(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C6 C3 C4 C5 -179.6(2) . . . . ?
C1 N1 C5 C4 -0.1(4) . . . . ?
Ag1 N1 C5 C4 -179.19(19) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C2 C3 C6 S1 177.4(2) . . . . ?
C4 C3 C6 S1 -3.5(3) . . . . ?
C7 S1 C6 C3 -171.09(18) . . . . ?
C6 S1 C7 C11 176.5(2) . . . . ?
C6 S1 C7 C8 -4.5(3) . . . . ?
C11 C7 C8 C9 -1.7(4) . . . . ?
S1 C7 C8 C9 179.3(2) . . . . ?
C10 N2 C9 C8 -2.0(4) . . . . ?
Ag1 N2 C9 C8 -179.9(2) 1_465 . . . ?
C7 C8 C9 N2 2.3(4) . . . . ?
C9 N2 C10 C11 1.2(4) . . . . ?
Ag1 N2 C10 C11 179.12(19) 1_465 . . . ?
C8 C7 C11 C10 1.0(4) . . . . ?
S1 C7 C11 C10 -179.90(19) . . . . ?
N2 C10 C11 C7 -0.7(4) . . . . ?

_refine_diff_density_max         1.460
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.112

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 999951'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CCDC999952

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H40 Ag2 N4 O9 S2'
_chemical_formula_weight         880.52

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.109(16)
_cell_length_b                   18.660(14)
_cell_length_c                   18.80(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.532(18)
_cell_angle_gamma                90
_cell_volume                     6999(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             3568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-SCAN
_exptl_absorpt_correction_T_min  0.5499
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17245
_diffrn_reflns_av_unetI/netI     0.2133
_diffrn_reflns_av_R_equivalents  0.2054
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.214
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6190
_reflns_number_gt                2451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+28.9859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   Constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6190
_refine_ls_number_parameters     431
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2564
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.81716(6) 0.55346(7) 0.45826(7) 0.0871(5) Uani 1 1 d . . . . .
Ag2 Ag 0.69328(6) 0.48899(8) 0.30825(7) 0.0969(6) Uani 1 1 d . . . . .
S1 S 0.5724(2) 0.4788(3) 0.6135(3) 0.1064(15) Uani 1 1 d . . . . .
O1 O 1.0214(9) 0.2384(8) 0.5700(9) 0.152(6) Uani 1 1 d . . . . .
O2 O 1.0008(6) 0.2579(7) 0.4484(8) 0.121(4) Uani 1 1 d . . . . .
O3 O 0.7032(8) 0.3527(8) 0.3133(11) 0.149(5) Uani 1 1 d . . . . .
O4 O 0.7779(8) 0.4032(8) 0.4222(10) 0.136(6) Uani 1 1 d . . . . .
N1 N 0.3932(6) 0.4973(9) 0.6663(6) 0.080(4) Uani 1 1 d . . . . .
N2 N 0.7402(5) 0.5604(7) 0.5003(6) 0.062(3) Uani 1 1 d . . . . .
N3 N 0.8954(5) 0.5358(7) 0.4215(6) 0.065(3) Uani 1 1 d . . . . .
N4 N 1.2398(6) 0.5083(10) 0.2486(6) 0.091(4) Uani 1 1 d . . . . .
C1 C 0.4230(7) 0.5582(9) 0.6577(8) 0.078(4) Uani 1 1 d . . . . .
H1A H 0.4059 0.6022 0.6636 0.094 Uiso 1 1 calc R U . . .
C2 C 0.4775(7) 0.5570(8) 0.6407(8) 0.071(4) Uani 1 1 d . . . . .
H2A H 0.4969 0.5995 0.6350 0.085 Uiso 1 1 calc R U . . .
C3 C 0.5031(6) 0.4912(9) 0.6320(7) 0.071(4) Uani 1 1 d . . . . .
C4 C 0.4705(7) 0.4306(8) 0.6405(8) 0.073(4) Uani 1 1 d . . . . .
H4A H 0.4845 0.3853 0.6332 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4182(7) 0.4375(11) 0.6595(8) 0.089(5) Uani 1 1 d . . . . .
H5A H 0.3993 0.3959 0.6682 0.107 Uiso 1 1 calc R U . . .
C6 C 0.5925(6) 0.5688(6) 0.5963(8) 0.061(4) Uani 1 1 d . . . . .
H6A H 0.5526 0.5932 0.5592 0.073 Uiso 1 1 calc R U . . .
H6B H 0.6109 0.5957 0.6452 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6460(6) 0.5621(8) 0.5615(7) 0.066(4) Uani 1 1 d . . . . .
C8 C 0.6724(7) 0.6236(8) 0.5476(8) 0.080(4) Uani 1 1 d . . . . .
H8A H 0.6594 0.6678 0.5591 0.096 Uiso 1 1 calc R U . . .
C9 C 0.7187(7) 0.6198(8) 0.5162(8) 0.074(4) Uani 1 1 d . . . . .
H9A H 0.7352 0.6625 0.5061 0.089 Uiso 1 1 calc R U . . .
C10 C 0.7157(6) 0.4997(8) 0.5126(6) 0.061(4) Uani 1 1 d . . . . .
H10A H 0.7307 0.4567 0.5010 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6676(6) 0.4981(7) 0.5429(7) 0.063(4) Uani 1 1 d . . . . .
H11A H 0.6505 0.4547 0.5503 0.076 Uiso 1 1 calc R U . . .
C12 C 0.9163(7) 0.4691(9) 0.4193(8) 0.076(4) Uani 1 1 d . . . . .
H12A H 0.8937 0.4324 0.4311 0.091 Uiso 1 1 calc R U . . .
C13 C 0.9667(7) 0.4500(9) 0.4018(8) 0.081(4) Uani 1 1 d . . . . .
H13A H 0.9779 0.4020 0.4017 0.097 Uiso 1 1 calc R U . . .
C14 C 1.0012(6) 0.5018(10) 0.3842(7) 0.078(5) Uani 1 1 d D . . . .
C15 C 0.9820(8) 0.5753(10) 0.3863(8) 0.089(5) Uani 1 1 d . . . . .
H15A H 1.0047 0.6129 0.3761 0.107 Uiso 1 1 calc R U . . .
C16 C 0.9287(7) 0.5876(9) 0.4042(8) 0.076(4) Uani 1 1 d . . . . .
H16A H 0.9150 0.6348 0.4042 0.091 Uiso 1 1 calc R U . . .
S2 S 1.0677(3) 0.4692(4) 0.3641(4) 0.088(3) Uani 0.72(2) 1 d D . P A 1
C17 C 1.102(5) 0.5537(14) 0.349(7) 0.131(6) Uani 0.72(2) 1 d D . P A 1
H17A H 1.0664 0.5846 0.3130 0.157 Uiso 0.72(2) 1 calc R U P A 1
H17B H 1.1261 0.5787 0.3981 0.157 Uiso 0.72(2) 1 calc R U P A 1
C17' C 1.044(4) 0.477(3) 0.341(5) 0.088(3) Uani 0.28(2) 1 d D . P A 2
H17C H 1.0170 0.4679 0.2859 0.106 Uiso 0.28(2) 1 calc R U P A 2
H17D H 1.0706 0.4350 0.3658 0.106 Uiso 0.28(2) 1 calc R U P A 2
S2' S 1.098(3) 0.5557(15) 0.355(5) 0.131(6) Uani 0.28(2) 1 d D . P A 2
C18 C 1.1495(6) 0.5311(10) 0.3117(8) 0.079(5) Uani 1 1 d D . . . .
C19 C 1.1651(8) 0.4649(11) 0.2987(8) 0.089(5) Uani 1 1 d . . . . .
H19A H 1.1454 0.4258 0.3111 0.107 Uiso 1 1 calc R U . . .
C20 C 1.2112(7) 0.4535(10) 0.2661(8) 0.086(5) Uani 1 1 d . . . . .
H20A H 1.2213 0.4070 0.2569 0.104 Uiso 1 1 calc R U . . .
C30 C 0.7556(12) 0.3536(12) 0.3835(14) 0.100(6) Uani 1 1 d . . . . .
C21 C 1.2224(8) 0.5750(11) 0.2611(8) 0.092(5) Uani 1 1 d . . . . .
H21A H 1.2414 0.6141 0.2476 0.111 Uiso 1 1 calc R U . . .
C22 C 1.1798(8) 0.5867(10) 0.2916(8) 0.098(5) Uani 1 1 d . . . . .
H22A H 1.1700 0.6336 0.2997 0.118 Uiso 1 1 calc R U . . .
C23 C 0.9838(12) 0.2368(10) 0.4982(14) 0.107(6) Uani 1 1 d . . . . .
C24 C 0.9174(9) 0.1949(11) 0.4745(9) 0.110(6) Uani 1 1 d D U . . .
H24A H 0.9299 0.1443 0.4853 0.132 Uiso 1 1 calc R U . . .
C25 C 0.8728(9) 0.1999(10) 0.3878(9) 0.120(6) Uani 1 1 d D U . . .
H25A H 0.9004 0.1963 0.3594 0.144 Uiso 1 1 calc R U . . .
H25B H 0.8424 0.1594 0.3726 0.144 Uiso 1 1 calc R U . . .
C26 C 0.8329(10) 0.2665(11) 0.3632(11) 0.132(7) Uani 1 1 d D U . . .
H26A H 0.8017 0.2629 0.3080 0.158 Uiso 1 1 calc R U . . .
H26B H 0.8626 0.3066 0.3690 0.158 Uiso 1 1 calc R U . . .
C27 C 0.7940(10) 0.2804(12) 0.4120(11) 0.128(7) Uani 1 1 d D U . . .
H27A H 0.7615 0.2417 0.4030 0.154 Uiso 1 1 calc R U . . .
C28 C 0.8420(11) 0.2826(11) 0.4977(10) 0.131(7) Uani 1 1 d D U . . .
H28A H 0.8742 0.3210 0.5074 0.157 Uiso 1 1 calc R U . . .
H28B H 0.8180 0.2911 0.5296 0.157 Uiso 1 1 calc R U . . .
C29 C 0.8771(11) 0.2124(11) 0.5185(13) 0.153(8) Uani 1 1 d D U . . .
H29A H 0.8440 0.1750 0.5087 0.183 Uiso 1 1 calc R U . . .
H29B H 0.9065 0.2122 0.5745 0.183 Uiso 1 1 calc R U . . .
O1W O 0.6252(6) 0.1988(6) -0.0296(6) 0.114(4) Uani 1 1 d . . . . .
O2W O 0.7285(6) 0.1944(6) 0.1211(7) 0.123(4) Uani 1 1 d . . . . .
O3W O 0.6603(9) 0.2538(9) 0.1895(10) 0.185(6) Uani 1 1 d . . . . .
O4W O 0.8525(7) 0.2530(10) 0.1562(7) 0.174(6) Uani 1 1 d . . . . .
O5W O 0.9648(8) 0.2815(14) 0.2970(9) 0.244(11) Uani 1 1 d . . . . .
H1WB H 0.6660 0.1882 0.0083 0.367 Uiso 1 1 d R U . . .
H5WB H 1.0036 0.2801 0.3399 0.367 Uiso 1 1 d R U . . .
H1WA H 0.6007 0.2149 -0.0050 0.367 Uiso 1 1 d R U . . .
H4WB H 0.8594 0.2710 0.1158 0.367 Uiso 1 1 d R U . . .
H2WB H 0.7049 0.2164 0.1444 0.367 Uiso 1 1 d R U . . .
H3WB H 0.6157 0.2567 0.1544 0.367 Uiso 1 1 d R U . . .
H3WA H 0.6724 0.2864 0.2272 0.367 Uiso 1 1 d R U . . .
H2WA H 0.7681 0.2154 0.1328 0.367 Uiso 1 1 d R U . . .
H4WA H 0.8720 0.2835 0.1962 0.367 Uiso 1 1 d R U . . .
H5WA H 0.9689 0.2359 0.2859 0.367 Uiso 1 1 d R U . . .


_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 N3 2.147(10) . ?
Ag1 N2 2.167(9) . ?
Ag1 Ag2 3.201(3) . ?
Ag2 N1 2.177(12) 5_666 ?
Ag2 N4 2.196(11) 2_755 ?
Ag2 O3 2.551(16) . ?
S1 C3 1.726(14) . ?
S1 C6 1.800(12) . ?
O1 C23 1.24(2) . ?
O2 C23 1.215(18) . ?
O3 C30 1.33(2) . ?
O4 C30 1.15(2) . ?
N1 C5 1.275(18) . ?
N1 C1 1.357(18) . ?
N1 Ag2 2.177(12) 5_666 ?
N2 C9 1.292(15) . ?
N2 C10 1.318(15) . ?
N3 C12 1.335(17) . ?
N3 C16 1.336(16) . ?
N4 C20 1.317(19) . ?
N4 C21 1.35(2) . ?
N4 Ag2 2.196(11) 2_755 ?
C1 C2 1.375(18) . ?
C1 H1A 0.9300 . ?
C2 C3 1.392(19) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(18) . ?
C4 C5 1.355(18) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.585(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.361(18) . ?
C7 C11 1.385(17) . ?
C8 C9 1.386(16) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.405(16) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.339(18) . ?
C12 H12A 0.9300 . ?
C13 C14 1.36(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.44(2) . ?
C14 C17' 1.56(2) . ?
C14 S2 1.775(13) . ?
C15 C16 1.378(18) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
S2 C17 1.82(2) . ?
C17 C18 1.549(19) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17' S2' 1.83(2) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
S2' C18 1.723(18) . ?
C18 C19 1.33(2) . ?
C18 C22 1.37(2) . ?
C19 C20 1.414(19) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C30 C27 1.57(3) . ?
C21 C22 1.316(19) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.55(3) . ?
C24 C29 1.491(14) . ?
C24 C25 1.501(14) . ?
C24 H24A 0.9800 . ?
C25 C26 1.477(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.528(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.500(15) . ?
C27 H27A 0.9800 . ?
C28 C29 1.485(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
O1W H1WB 0.8987 . ?
O1W H1WA 0.9018 . ?
O2W H2WB 0.9111 . ?
O2W H2WA 0.8956 . ?
O3W H3WB 0.9211 . ?
O3W H3WA 0.8832 . ?
O4W H4WB 0.9022 . ?
O4W H4WA 0.8919 . ?
O5W H5WB 0.8899 . ?
O5W H5WA 0.8901 . ?

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
N3 Ag1 N2 174.2(5) . . ?
N3 Ag1 Ag2 99.3(3) . . ?
N2 Ag1 Ag2 80.5(3) . . ?
N1 Ag2 N4 158.1(5) 5_666 2_755 ?
N1 Ag2 O3 100.3(5) 5_666 . ?
N4 Ag2 O3 96.7(6) 2_755 . ?
N1 Ag2 Ag1 105.1(3) 5_666 . ?
N4 Ag2 Ag1 82.3(3) 2_755 . ?
O3 Ag2 Ag1 108.3(4) . . ?
C3 S1 C6 102.8(7) . . ?
C30 O3 Ag2 92.8(13) . . ?
C5 N1 C1 117.8(14) . . ?
C5 N1 Ag2 125.8(12) . 5_666 ?
C1 N1 Ag2 116.4(11) . 5_666 ?
C9 N2 C10 118.4(11) . . ?
C9 N2 Ag1 124.1(9) . . ?
C10 N2 Ag1 117.4(9) . . ?
C12 N3 C16 115.7(12) . . ?
C12 N3 Ag1 119.3(9) . . ?
C16 N3 Ag1 124.8(10) . . ?
C20 N4 C21 117.9(14) . . ?
C20 N4 Ag2 119.4(13) . 2_755 ?
C21 N4 Ag2 122.5(12) . 2_755 ?
N1 C1 C2 122.2(14) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C1 C2 C3 118.9(14) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C2 116.6(13) . . ?
C4 C3 S1 117.7(13) . . ?
C2 C3 S1 125.6(11) . . ?
C5 C4 C3 119.8(15) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 124.5(16) . . ?
N1 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
C7 C6 S1 106.7(8) . . ?
C7 C6 H6A 110.4 . . ?
S1 C6 H6A 110.4 . . ?
C7 C6 H6B 110.4 . . ?
S1 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C8 C7 C11 117.1(12) . . ?
C8 C7 C6 118.0(12) . . ?
C11 C7 C6 124.9(12) . . ?
C7 C8 C9 119.6(13) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
N2 C9 C8 123.7(12) . . ?
N2 C9 H9A 118.1 . . ?
C8 C9 H9A 118.1 . . ?
N2 C10 C11 121.9(12) . . ?
N2 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C7 C11 C10 119.1(12) . . ?
C7 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
N3 C12 C13 126.3(15) . . ?
N3 C12 H12A 116.9 . . ?
C13 C12 H12A 116.9 . . ?
C12 C13 C14 119.0(15) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 . . ?
C13 C14 C15 117.9(12) . . ?
C13 C14 C17' 117(2) . . ?
C15 C14 C17' 123(3) . . ?
C13 C14 S2 114.3(13) . . ?
C15 C14 S2 127.7(13) . . ?
C16 C15 C14 117.2(13) . . ?
C16 C15 H15A 121.4 . . ?
C14 C15 H15A 121.4 . . ?
N3 C16 C15 123.9(15) . . ?
N3 C16 H16A 118.1 . . ?
C15 C16 H16A 118.1 . . ?
C14 S2 C17 100.2(14) . . ?
C18 C17 S2 104.1(15) . . ?
C18 C17 H17A 110.9 . . ?
S2 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
S2 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C14 C17' S2' 101.4(19) . . ?
C14 C17' H17C 111.5 . . ?
S2' C17' H17C 111.5 . . ?
C14 C17' H17D 111.5 . . ?
S2' C17' H17D 111.5 . . ?
H17C C17' H17D 109.3 . . ?
C18 S2' C17' 103.8(17) . . ?
C19 C18 C22 117.0(13) . . ?
C19 C18 C17 127.9(17) . . ?
C22 C18 C17 115.1(16) . . ?
C19 C18 S2' 127.6(16) . . ?
C22 C18 S2' 115.4(16) . . ?
C18 C19 C20 120.8(16) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
N4 C20 C19 120.3(16) . . ?
N4 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
O4 C30 O3 126(2) . . ?
O4 C30 C27 118(2) . . ?
O3 C30 C27 116(2) . . ?
C22 C21 N4 122.6(17) . . ?
C22 C21 H21A 118.7 . . ?
N4 C21 H21A 118.7 . . ?
C21 C22 C18 121.4(17) . . ?
C21 C22 H22A 119.3 . . ?
C18 C22 H22A 119.3 . . ?
O2 C23 O1 123(2) . . ?
O2 C23 C24 121(2) . . ?
O1 C23 C24 115.6(18) . . ?
C29 C24 C25 108.6(16) . . ?
C29 C24 C23 116.7(16) . . ?
C25 C24 C23 112.2(16) . . ?
C29 C24 H24A 106.2 . . ?
C25 C24 H24A 106.2 . . ?
C23 C24 H24A 106.2 . . ?
C26 C25 C24 114.6(16) . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 111.7(16) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 109.1(16) . . ?
C28 C27 C30 111.7(18) . . ?
C26 C27 C30 107.7(14) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C30 C27 H27A 109.4 . . ?
C29 C28 C27 107.9(17) . . ?
C29 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C29 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C28 C29 C24 114.6(17) . . ?
C28 C29 H29A 108.6 . . ?
C24 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C24 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
H1WB O1W H1WA 106.7 . . ?
H2WB O2W H2WA 112.8 . . ?
H3WB O3W H3WA 113.4 . . ?
H4WB O4W H4WA 106.0 . . ?
H5WB O5W H5WA 91.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1(2) . . . . ?
Ag2 N1 C1 C2 -179.2(10) 5_666 . . . ?
N1 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1 C2 C3 S1 -178.0(10) . . . . ?
C6 S1 C3 C4 174.0(11) . . . . ?
C6 S1 C3 C2 -7.3(14) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
S1 C3 C4 C5 176.3(11) . . . . ?
C1 N1 C5 C4 -3(2) . . . . ?
Ag2 N1 C5 C4 177.2(10) 5_666 . . . ?
C3 C4 C5 N1 4(2) . . . . ?
C3 S1 C6 C7 -168.6(8) . . . . ?
S1 C6 C7 C8 -176.3(11) . . . . ?
S1 C6 C7 C11 4.7(16) . . . . ?
C11 C7 C8 C9 0(2) . . . . ?
C6 C7 C8 C9 -179.2(12) . . . . ?
C10 N2 C9 C8 2(2) . . . . ?
Ag1 N2 C9 C8 -175.9(11) . . . . ?
C7 C8 C9 N2 -1(2) . . . . ?
C9 N2 C10 C11 -0.4(19) . . . . ?
Ag1 N2 C10 C11 177.4(9) . . . . ?
C8 C7 C11 C10 1.2(19) . . . . ?
C6 C7 C11 C10 -179.7(11) . . . . ?
N2 C10 C11 C7 -1.1(19) . . . . ?
C16 N3 C12 C13 0(2) . . . . ?
Ag1 N3 C12 C13 -176.2(11) . . . . ?
N3 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C12 C13 C14 C17' -163(4) . . . . ?
C12 C13 C14 S2 178.8(11) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C17' C14 C15 C16 161(4) . . . . ?
S2 C14 C15 C16 -179.3(10) . . . . ?
C12 N3 C16 C15 -1(2) . . . . ?
Ag1 N3 C16 C15 175.0(10) . . . . ?
C14 C15 C16 N3 2(2) . . . . ?
C13 C14 S2 C17 -177(4) . . . . ?
C15 C14 S2 C17 0(4) . . . . ?
C17' C14 S2 C17 80(9) . . . . ?
C14 S2 C17 C18 -167(5) . . . . ?
C13 C14 C17' S2' -165(4) . . . . ?
C15 C14 C17' S2' 33(7) . . . . ?
S2 C14 C17' S2' -79(5) . . . . ?
C14 C17' S2' C18 178(5) . . . . ?
S2 C17 C18 C19 -4(9) . . . . ?
S2 C17 C18 C22 178(3) . . . . ?
S2 C17 C18 S2' -81(70) . . . . ?
C17' S2' C18 C19 -23(7) . . . . ?
C17' S2' C18 C22 160(4) . . . . ?
C17' S2' C18 C17 80(76) . . . . ?
C22 C18 C19 C20 0(2) . . . . ?
C17 C18 C19 C20 -178(6) . . . . ?
S2' C18 C19 C20 -176(4) . . . . ?
C21 N4 C20 C19 -1(2) . . . . ?
Ag2 N4 C20 C19 -176.5(10) 2_755 . . . ?
C18 C19 C20 N4 0(2) . . . . ?
Ag2 O3 C30 O4 5(2) . . . . ?
Ag2 O3 C30 C27 -168.9(12) . . . . ?
C20 N4 C21 C22 2(2) . . . . ?
Ag2 N4 C21 C22 176.6(11) 2_755 . . . ?
N4 C21 C22 C18 -1(2) . . . . ?
C19 C18 C22 C21 0(2) . . . . ?
C17 C18 C22 C21 179(5) . . . . ?
S2' C18 C22 C21 177(4) . . . . ?
O2 C23 C24 C29 -139.7(18) . . . . ?
O1 C23 C24 C29 50(3) . . . . ?
O2 C23 C24 C25 -13(3) . . . . ?
O1 C23 C24 C25 176.0(17) . . . . ?
C29 C24 C25 C26 49(2) . . . . ?
C23 C24 C25 C26 -81(2) . . . . ?
C24 C25 C26 C27 -52(2) . . . . ?
C25 C26 C27 C28 56(2) . . . . ?
C25 C26 C27 C30 177.8(18) . . . . ?
O4 C30 C27 C28 18(2) . . . . ?
O3 C30 C27 C28 -167.6(16) . . . . ?
O4 C30 C27 C26 -102.1(19) . . . . ?
O3 C30 C27 C26 73(2) . . . . ?
C26 C27 C28 C29 -59(2) . . . . ?
C30 C27 C28 C29 -178.4(16) . . . . ?
C27 C28 C29 C24 62(3) . . . . ?
C25 C24 C29 C28 -55(2) . . . . ?
C23 C24 C29 C28 73(2) . . . . ?

_refine_diff_density_max         1.059
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.101

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 999952'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CCDC999953

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H16 Ag N2 O4 S'
_chemical_formula_weight         428.23

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0768(4)
_cell_length_b                   9.1756(5)
_cell_length_c                   11.7609(6)
_cell_angle_alpha                96.798(4)
_cell_angle_beta                 93.784(3)
_cell_angle_gamma                111.740(3)
_cell_volume                     798.19(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_F_000             430
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.414
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-SCAN
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9878
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2890
_reflns_number_gt                2393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+1.2416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2890
_refine_ls_number_parameters     215
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.88073(6) 0.46419(6) 0.61616(3) 0.0600(2) Uani 1 1 d . . . . .
S1 S 0.4319(4) 0.6185(2) 0.17920(19) 0.0494(7) Uani 0.815(7) 1 d D . P A 1
C6 C 0.294(3) 0.4268(17) 0.0962(13) 0.043(3) Uani 0.815(7) 1 d D . P A 1
H6A H 0.3681 0.3657 0.0810 0.051 Uiso 0.815(7) 1 calc R U P A 1
H6B H 0.2018 0.3694 0.1412 0.051 Uiso 0.815(7) 1 calc R U P A 1
C6' C 0.416(8) 0.584(4) 0.191(4) 0.0494(7) Uani 0.185(7) 1 d D . P A 2
H6'A H 0.4848 0.6654 0.1477 0.059 Uiso 0.185(7) 1 calc R U P A 2
H6'B H 0.3244 0.6144 0.2225 0.059 Uiso 0.185(7) 1 calc R U P A 2
S1' S 0.312(3) 0.393(2) 0.0938(15) 0.043(3) Uani 0.185(7) 1 d D . P A 2
N1 N 0.7414(6) 0.5170(6) 0.4739(4) 0.0470(10) Uani 1 1 d . . . . .
N2 N 0.0232(6) 0.4561(5) -0.2234(4) 0.0427(10) Uani 1 1 d . . . . .
O1 O 0.3930(9) 0.0179(6) 0.2956(4) 0.0935(19) Uani 1 1 d . . . . .
O2 O 0.6816(10) 0.0495(6) 0.3022(4) 0.0936(18) Uani 1 1 d . . . . .
C1 C 0.7714(8) 0.6631(7) 0.4513(5) 0.0517(13) Uani 1 1 d . . . . .
H1A H 0.8615 0.7485 0.4977 0.062 Uiso 1 1 calc R U . . .
C2 C 0.6749(7) 0.6932(7) 0.3622(5) 0.0486(13) Uani 1 1 d . . . . .
H2A H 0.6978 0.7971 0.3506 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5433(6) 0.5670(6) 0.2899(4) 0.0389(11) Uani 1 1 d D . . . .
C4 C 0.5111(7) 0.4159(6) 0.3135(4) 0.0434(12) Uani 1 1 d . . . . .
H4A H 0.4225 0.3285 0.2680 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6116(7) 0.3956(6) 0.4056(4) 0.0455(12) Uani 1 1 d . . . . .
H5A H 0.5882 0.2931 0.4208 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2059(6) 0.4420(6) -0.0177(4) 0.0356(10) Uani 1 1 d D . . . .
C8 C 0.2351(7) 0.5832(6) -0.0568(4) 0.0409(11) Uani 1 1 d . . . . .
H8A H 0.3173 0.6775 -0.0145 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1432(7) 0.5855(6) -0.1582(4) 0.0431(11) Uani 1 1 d . . . . .
H9A H 0.1659 0.6829 -0.1829 0.052 Uiso 1 1 calc R U . . .
C10 C -0.0057(8) 0.3178(6) -0.1851(5) 0.0513(13) Uani 1 1 d . . . . .
H10A H -0.0892 0.2254 -0.2288 0.062 Uiso 1 1 calc R U . . .
C11 C 0.0809(8) 0.3054(6) -0.0852(5) 0.0506(13) Uani 1 1 d . . . . .
H11A H 0.0567 0.2066 -0.0624 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3692(9) 0.0214(6) 0.0595(5) 0.0593(16) Uani 1 1 d . . . . .
H12A H 0.2798 0.0369 0.0993 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5158(9) 0.0125(6) 0.1204(5) 0.0556(16) Uani 1 1 d . . . . .
C14 C 0.6480(10) -0.0078(6) 0.0594(5) 0.0610(16) Uani 1 1 d . . . . .
H14A H 0.7494 -0.0124 0.0986 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5304(13) 0.0267(7) 0.2498(5) 0.070(2) Uani 1 1 d . . . . .
O1W O 0.7696(7) 0.1556(6) 0.5386(4) 0.0785(14) Uani 1 1 d . . . . .
O2W O 1.0517(10) 0.1279(10) 0.2564(7) 0.150(3) Uani 1 1 d . . . . .
H1WB H 0.7573 0.0839 0.4763 0.225 Uiso 1 1 d R U . . .
H1WA H 0.7105 0.1015 0.5933 0.225 Uiso 1 1 d R U . . .
H2WA H 0.9876 0.1706 0.2972 0.225 Uiso 1 1 d R U . . .
H2WB H 1.1301 0.0867 0.2789 0.225 Uiso 1 1 d R U . . .


_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 2.156(4) . ?
Ag1 N2 2.168(4) 1_656 ?
S1 C3 1.742(5) . ?
S1 C6 1.812(14) . ?
C6 C7 1.521(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6' C3 1.56(2) . ?
C6' S1' 1.84(2) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
S1' C7 1.713(14) . ?
N1 C1 1.333(7) . ?
N1 C5 1.341(7) . ?
N2 C9 1.330(7) . ?
N2 C10 1.341(7) . ?
N2 Ag1 2.168(4) 1_454 ?
O1 C15 1.245(10) . ?
O2 C15 1.263(10) . ?
C1 C2 1.379(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.389(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(7) . ?
C4 C5 1.382(7) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C7 C8 1.370(7) . ?
C7 C11 1.394(7) . ?
C8 C9 1.369(7) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.366(8) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.377(9) . ?
C12 C14 1.382(8) 2_655 ?
C12 H12A 0.9300 . ?
C13 C14 1.381(9) . ?
C13 C15 1.505(8) . ?
C14 C12 1.382(8) 2_655 ?
C14 H14A 0.9300 . ?
O1W H1WB 0.8984 . ?
O1W H1WA 0.9108 . ?
O2W H2WA 0.8901 . ?
O2W H2WB 0.8900 . ?

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 N2 168.56(17) . 1_656 ?
C3 S1 C6 102.4(4) . . ?
C7 C6 S1 112.2(8) . . ?
C7 C6 H6A 109.2 . . ?
S1 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
S1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C3 C6' S1' 109.3(16) . . ?
C3 C6' H6'A 109.8 . . ?
S1' C6' H6'A 109.8 . . ?
C3 C6' H6'B 109.8 . . ?
S1' C6' H6'B 109.8 . . ?
H6'A C6' H6'B 108.3 . . ?
C7 S1' C6' 102.1(10) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Ag1 124.4(4) . . ?
C5 N1 Ag1 118.0(4) . . ?
C9 N2 C10 116.4(4) . . ?
C9 N2 Ag1 122.7(3) . 1_454 ?
C10 N2 Ag1 120.9(3) . 1_454 ?
N1 C1 C2 123.0(5) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 C6' 117.1(14) . . ?
C2 C3 C6' 124.9(12) . . ?
C4 C3 S1 126.7(4) . . ?
C2 C3 S1 115.5(4) . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C8 C7 C11 117.1(4) . . ?
C8 C7 C6 124.2(7) . . ?
C11 C7 C6 118.7(7) . . ?
C8 C7 S1' 132.3(8) . . ?
C11 C7 S1' 110.2(7) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
N2 C9 C8 123.7(5) . . ?
N2 C9 H9A 118.1 . . ?
C8 C9 H9A 118.1 . . ?
N2 C10 C11 123.4(5) . . ?
N2 C10 H10A 118.3 . . ?
C11 C10 H10A 118.3 . . ?
C10 C11 C7 119.5(5) . . ?
C10 C11 H11A 120.3 . . ?
C7 C11 H11A 120.3 . . ?
C13 C12 C14 121.5(6) . 2_655 ?
C13 C12 H12A 119.3 . . ?
C14 C12 H12A 119.3 2_655 . ?
C12 C13 C14 118.1(5) . . ?
C12 C13 C15 120.3(7) . . ?
C14 C13 C15 121.7(7) . . ?
C13 C14 C12 120.5(6) . 2_655 ?
C13 C14 H14A 119.8 . . ?
C12 C14 H14A 119.8 2_655 . ?
O1 C15 O2 126.0(6) . . ?
O1 C15 C13 116.9(7) . . ?
O2 C15 C13 117.1(8) . . ?
H1WB O1W H1WA 107.3 . . ?
H2WA O2W H2WB 130.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1_a C6_a C7 -170.5(10) . . . . ?
C3 C6' S1' C7 -172(3) . . . . ?
C5 N1 C1 C2 0.4(8) . . . . ?
Ag1 N1 C1 C2 -177.4(4) . . . . ?
N1 C1 C2 C3 -1.8(9) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C1 C2 C3 C6' 176(3) . . . . ?
C1 C2 C3 S1 -179.2(4) . . . . ?
S1' C6' C3 C4 -22(5) . . . . ?
S1' C6' C3 C2 164.0(18) . . . . ?
S1' C6' C3 S1 140(16) . . . . ?
C6 S1 C3 C4 -7.8(9) . . . . ?
C6 S1 C3 C2 173.5(8) . . . . ?
C6 S1 C3 C6' -28(13) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C6' C3 C4 C5 -176(3) . . . . ?
S1 C3 C4 C5 -179.7(4) . . . . ?
C1 N1 C5 C4 0.7(8) . . . . ?
Ag1 N1 C5 C4 178.6(4) . . . . ?
C3 C4 C5 N1 -0.3(8) . . . . ?
S1 C6 C7 C8 3.7(17) . . . . ?
S1 C6 C7 C11 -173.2(7) . . . . ?
S1 C6 C7 S1' 140(9) . . . . ?
C6' S1' C7 C8 23(3) . . . . ?
C6' S1' C7 C11 -165(2) . . . . ?
C6' S1' C7 C6 -28(7) . . . . ?
C11 C7 C8 C9 -0.1(8) . . . . ?
C6 C7 C8 C9 -177.1(10) . . . . ?
S1' C7 C8 C9 171.7(11) . . . . ?
C10 N2 C9 C8 -0.1(8) . . . . ?
Ag1 N2 C9 C8 -179.8(4) 1_454 . . . ?
C7 C8 C9 N2 0.2(8) . . . . ?
C9 N2 C10 C11 -0.2(8) . . . . ?
Ag1 N2 C10 C11 179.5(5) 1_454 . . . ?
N2 C10 C11 C7 0.3(9) . . . . ?
C8 C7 C11 C10 -0.2(8) . . . . ?
C6 C7 C11 C10 177.0(10) . . . . ?
S1' C7 C11 C10 -173.7(10) . . . . ?
C14 C12 C13 C14 1.1(9) 2_655 . . . ?
C14 C12 C13 C15 -179.6(5) 2_655 . . . ?
C12 C13 C14 C12 -1.1(9) . . . 2_655 ?
C15 C13 C14 C12 179.7(5) . . . 2_655 ?
C12 C13 C15 O1 12.4(8) . . . . ?
C14 C13 C15 O1 -168.3(5) . . . . ?
C12 C13 C15 O2 -166.2(5) . . . . ?
C14 C13 C15 O2 13.1(8) . . . . ?

_refine_diff_density_max         1.165
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.132

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 999953'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CCDC999954

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Ag N2 O3 S'
_chemical_formula_weight         448.26

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.2359(13)
_cell_length_b                   9.2864(5)
_cell_length_c                   17.9373(9)
_cell_angle_alpha                90
_cell_angle_beta                 130.057(3)
_cell_angle_gamma                90
_cell_volume                     3345.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.350
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-SCAN
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19693
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3025
_reflns_number_gt                2232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+3.6232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3025
_refine_ls_number_parameters     233
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.058
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.71673(2) 0.34012(4) 0.15544(3) 0.06114(16) Uani 1 1 d . . . . .
S1 S 0.4740(3) 0.6560(4) 0.1233(5) 0.0528(10) Uani 0.485(5) 1 d D . P A 1
C6 C 0.4157(13) 0.5271(19) 0.107(3) 0.0596(10) Uani 0.485(5) 1 d D . P A 1
H6A H 0.3910 0.4816 0.0435 0.071 Uiso 0.485(5) 1 calc R U P A 1
H6B H 0.4398 0.4527 0.1562 0.071 Uiso 0.485(5) 1 calc R U P A 1
C6' C 0.4757(11) 0.6246(18) 0.120(2) 0.0528(10) Uani 0.515(5) 1 d D . P A 2
H6'A H 0.4509 0.6894 0.0641 0.063 Uiso 0.515(5) 1 calc R U P A 2
H6'B H 0.4961 0.6817 0.1778 0.063 Uiso 0.515(5) 1 calc R U P A 2
S1' S 0.4188(3) 0.4974(4) 0.1075(6) 0.0596(10) Uani 0.515(5) 1 d D . P A 2
N1 N 0.62956(15) 0.4239(4) 0.1339(2) 0.0460(8) Uani 1 1 d . . . . .
N2 N 0.27947(15) 0.7372(4) 0.1303(2) 0.0476(8) Uani 1 1 d . . . . .
O1 O 0.79057(13) 0.3582(3) 0.3355(2) 0.0531(7) Uani 1 1 d . . . . .
O2 O 0.86007(16) 0.5050(3) 0.3428(2) 0.0701(9) Uani 1 1 d . . . . .
C1 C 0.58649(19) 0.3453(4) 0.1330(3) 0.0472(10) Uani 1 1 d . . . . .
H1A H 0.5906 0.2456 0.1357 0.057 Uiso 1 1 calc R U . . .
C2 C 0.53644(19) 0.4046(4) 0.1283(3) 0.0446(9) Uani 1 1 d . . . . .
H2A H 0.5073 0.3455 0.1272 0.053 Uiso 1 1 calc R U . . .
C3 C 0.52975(17) 0.5522(4) 0.1254(3) 0.0385(9) Uani 1 1 d D . . . .
C4 C 0.5745(2) 0.6339(4) 0.1268(3) 0.0490(10) Uani 1 1 d . . . . .
H4A H 0.5717 0.7339 0.1247 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6228(2) 0.5670(5) 0.1314(3) 0.0527(11) Uani 1 1 d . . . . .
H5A H 0.6525 0.6239 0.1328 0.063 Uiso 1 1 calc R U . . .
C7 C 0.36738(18) 0.6031(4) 0.1143(3) 0.0422(9) Uani 1 1 d D . . . .
C8 C 0.3244(2) 0.5238(4) 0.1178(3) 0.0518(11) Uani 1 1 d . . . . .
H8A H 0.3241 0.4238 0.1147 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2824(2) 0.5934(5) 0.1259(3) 0.0568(11) Uani 1 1 d . . . . .
H9A H 0.2540 0.5380 0.1286 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3199(2) 0.8127(4) 0.1246(3) 0.0505(11) Uani 1 1 d . . . . .
H10A H 0.3181 0.9126 0.1255 0.061 Uiso 1 1 calc R U . . .
C11 C 0.36457(19) 0.7503(4) 0.1173(3) 0.0469(10) Uani 1 1 d . . . . .
H11A H 0.3923 0.8077 0.1145 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8427(2) 0.4320(4) 0.3809(3) 0.0462(10) Uani 1 1 d . . . . .
C13 C 0.88881(18) 0.4265(4) 0.4907(3) 0.0394(9) Uani 1 1 d . . . . .
C14 C 0.95361(19) 0.4792(4) 0.5464(3) 0.0465(10) Uani 1 1 d . . . . .
H14A H 0.9677 0.5192 0.5147 0.056 Uiso 1 1 calc R U . . .
C15 C 0.99729(19) 0.4743(4) 0.6460(3) 0.0449(10) Uani 1 1 d . . . . .
H15A H 1.0408 0.5065 0.6805 0.054 Uiso 1 1 calc R U . . .
C16 C 0.97689(18) 0.4207(4) 0.6963(3) 0.0403(9) Uani 1 1 d . . . . .
C17 C 0.91125(19) 0.3708(4) 0.6403(3) 0.0441(10) Uani 1 1 d . . . . .
H17A H 0.8961 0.3367 0.6718 0.053 Uiso 1 1 calc R U . . .
C18 C 0.86856(19) 0.3708(4) 0.5403(3) 0.0433(9) Uani 1 1 d . . . . .
H18A H 0.8259 0.3334 0.5053 0.052 Uiso 1 1 calc R U . . .
O1W O 0.77399(18) 0.6207(4) 0.1562(3) 0.0833(11) Uani 1 1 d . . . . .
H1WA H 0.7761 0.7164 0.1582 0.125 Uiso 1 1 d R U . . .
H1WB H 0.7858 0.5923 0.2128 0.125 Uiso 1 1 d R U . . .


_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 2.186(3) 3_545 ?
Ag1 N1 2.202(3) . ?
Ag1 O1 2.482(3) . ?
S1 C3 1.731(5) . ?
S1 C6 1.811(16) . ?
C6 C7 1.531(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6' C3 1.511(14) . ?
C6' S1' 1.805(15) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
S1' C7 1.734(5) . ?
N1 C1 1.337(5) . ?
N1 C5 1.337(5) . ?
N2 C10 1.329(5) . ?
N2 C9 1.342(5) . ?
N2 Ag1 2.186(3) 3_455 ?
O1 C12 1.254(4) . ?
O2 C12 1.240(5) . ?
C1 C2 1.376(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.379(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.384(5) . ?
C4 C5 1.366(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C7 C11 1.372(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.365(5) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.387(5) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.509(6) . ?
C13 C14 1.393(5) . ?
C13 C18 1.396(5) . ?
C14 C15 1.368(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.404(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.401(5) . ?
C16 C16 1.474(8) 2_756 ?
C17 C18 1.374(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
O1W H1WA 0.8899 . ?
O1W H1WB 0.8900 . ?

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 N1 162.38(12) 3_545 . ?
N2 Ag1 O1 103.72(11) 3_545 . ?
N1 Ag1 O1 93.26(11) . . ?
C3 S1 C6 104.4(5) . . ?
C7 C6 S1 110.0(10) . . ?
C7 C6 H6A 109.7 . . ?
S1 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
S1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C3 C6' S1' 112.6(9) . . ?
C3 C6' H6'A 109.1 . . ?
S1' C6' H6'A 109.1 . . ?
C3 C6' H6'B 109.1 . . ?
S1' C6' H6'B 109.1 . . ?
H6'A C6' H6'B 107.8 . . ?
C7 S1' C6' 104.0(5) . . ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Ag1 125.7(3) . . ?
C5 N1 Ag1 117.2(2) . . ?
C10 N2 C9 116.3(3) . . ?
C10 N2 Ag1 121.9(3) . 3_455 ?
C9 N2 Ag1 121.7(2) . 3_455 ?
C12 O1 Ag1 119.6(3) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C6' 122.4(7) . . ?
C4 C3 C6' 120.3(7) . . ?
C2 C3 S1 129.7(3) . . ?
C4 C3 S1 112.9(3) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
N1 C5 C4 123.5(3) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C11 C7 C8 117.6(3) . . ?
C11 C7 C6 122.1(7) . . ?
C8 C7 C6 120.3(7) . . ?
C11 C7 S1' 129.1(3) . . ?
C8 C7 S1' 113.3(3) . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
N2 C9 C8 123.9(4) . . ?
N2 C9 H9A 118.1 . . ?
C8 C9 H9A 118.1 . . ?
N2 C10 C11 123.5(4) . . ?
N2 C10 H10A 118.3 . . ?
C11 C10 H10A 118.3 . . ?
C7 C11 C10 119.3(3) . . ?
C7 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
O2 C12 O1 125.1(4) . . ?
O2 C12 C13 117.9(4) . . ?
O1 C12 C13 116.9(3) . . ?
C14 C13 C18 117.5(4) . . ?
C14 C13 C12 120.5(3) . . ?
C18 C13 C12 122.0(3) . . ?
C15 C14 C13 122.3(4) . . ?
C15 C14 H14A 118.8 . . ?
C13 C14 H14A 118.8 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 117.2(4) . . ?
C15 C16 C16 120.4(4) . 2_756 ?
C17 C16 C16 122.3(4) . 2_756 ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
H1WA O1W H1WB 106.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1_a C6_a C7 174.1(16) . . . . ?
C3 C6' S1' C7 174.4(15) . . . . ?
C5 N1 C1 C2 0.9(6) . . . . ?
Ag1 N1 C1 C2 173.7(3) . . . . ?
N1 C1 C2 C3 -0.7(7) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C3 C6' 179.6(15) . . . . ?
C1 C2 C3 S1 -177.7(5) . . . . ?
S1' C6' C3 C2 -5(2) . . . . ?
S1' C6' C3 C4 174.8(10) . . . . ?
S1' C6' C3 S1 -169(12) . . . . ?
C6 S1 C3 C2 -8.6(13) . . . . ?
C6 S1 C3 C4 173.3(12) . . . . ?
C6 S1 C3 C6' 9(11) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C6' C3 C4 C5 -179.5(15) . . . . ?
S1 C3 C4 C5 178.1(4) . . . . ?
C1 N1 C5 C4 -0.8(6) . . . . ?
Ag1 N1 C5 C4 -174.2(3) . . . . ?
C3 C4 C5 N1 0.5(7) . . . . ?
S1 C6 C7 C11 9(3) . . . . ?
S1 C6 C7 C8 -170.8(10) . . . . ?
S1 C6 C7 S1' -165(15) . . . . ?
C6' S1' C7 C11 6.4(13) . . . . ?
C6' S1' C7 C8 -172.9(11) . . . . ?
C6' S1' C7 C6 13(13) . . . . ?
C11 C7 C8 C9 -1.2(6) . . . . ?
C6 C7 C8 C9 179.1(16) . . . . ?
S1' C7 C8 C9 178.2(4) . . . . ?
C10 N2 C9 C8 1.1(6) . . . . ?
Ag1 N2 C9 C8 -174.8(3) 3_455 . . . ?
C7 C8 C9 N2 0.4(7) . . . . ?
C9 N2 C10 C11 -1.8(6) . . . . ?
Ag1 N2 C10 C11 174.1(3) 3_455 . . . ?
C8 C7 C11 C10 0.6(6) . . . . ?
C6 C7 C11 C10 -179.7(16) . . . . ?
S1' C7 C11 C10 -178.8(5) . . . . ?
N2 C10 C11 C7 1.0(7) . . . . ?
Ag1 O1 C12 O2 3.7(5) . . . . ?
Ag1 O1 C12 C13 -174.1(2) . . . . ?
O2 C12 C13 C14 -11.7(5) . . . . ?
O1 C12 C13 C14 166.2(3) . . . . ?
O2 C12 C13 C18 167.6(4) . . . . ?
O1 C12 C13 C18 -14.5(5) . . . . ?
C18 C13 C14 C15 1.7(5) . . . . ?
C12 C13 C14 C15 -178.9(3) . . . . ?
C13 C14 C15 C16 -2.9(6) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C14 C15 C16 C16 -177.5(3) . . . 2_756 ?
C15 C16 C17 C18 1.3(5) . . . . ?
C16 C16 C17 C18 -179.8(3) 2_756 . . . ?
C16 C17 C18 C13 -2.5(5) . . . . ?
C14 C13 C18 C17 1.0(5) . . . . ?
C12 C13 C18 C17 -178.3(3) . . . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.069

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 999954'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CCDC999955

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H10 Ag N3 O3 S'
_chemical_formula_weight         372.15

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.775(3)
_cell_length_b                   8.596(2)
_cell_length_c                   16.451(5)
_cell_angle_alpha                90
_cell_angle_beta                 123.909(11)
_cell_angle_gamma                90
_cell_volume                     1264.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.765
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5408
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7700
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         27.932
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             2789
_reflns_number_gt                1383
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2789
_refine_ls_number_parameters     179
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.977
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.88900(7) 0.45577(9) 0.72716(4) 0.0698(3) Uani 1 1 d . . . . .
S1 S 0.3578(3) 0.4069(3) 0.24701(16) 0.0479(7) Uani 0.819(5) 1 d D . P A 1
C6 C 0.3911(11) 0.5685(11) 0.1893(7) 0.050(2) Uani 0.819(5) 1 d D . P A 1
H6A H 0.3845 0.6675 0.2150 0.060 Uiso 0.819(5) 1 calc R U P A 1
H6B H 0.4888 0.5598 0.1998 0.060 Uiso 0.819(5) 1 calc R U P A 1
C6' C 0.453(5) 0.402(4) 0.2602(14) 0.0479(7) Uani 0.181(5) 1 d D . P A 2
H6'A H 0.3965 0.3070 0.2317 0.057 Uiso 0.181(5) 1 calc R U P A 2
H6'B H 0.5327 0.4072 0.2493 0.057 Uiso 0.181(5) 1 calc R U P A 2
S1' S 0.3322(14) 0.5741(14) 0.2111(8) 0.050(2) Uani 0.181(5) 1 d D . P A 2
N1 N 0.7380(7) 0.4236(7) 0.5699(4) 0.0489(16) Uani 1 1 d . . . . .
N2 N 0.0575(7) 0.5166(7) -0.1203(4) 0.0527(16) Uani 1 1 d . . . . .
C1 C 0.6195(8) 0.3254(9) 0.5321(5) 0.0524(19) Uani 1 1 d . . . . .
H1A H 0.6129 0.2599 0.5745 0.063 Uiso 1 1 calc R U . . .
C2 C 0.5089(8) 0.3187(8) 0.4337(5) 0.0501(18) Uani 1 1 d . . . . .
H2A H 0.4301 0.2490 0.4110 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5141(8) 0.4139(8) 0.3691(5) 0.0491(19) Uani 1 1 d D . . . .
C4 C 0.6404(9) 0.5120(8) 0.4076(6) 0.053(2) Uani 1 1 d . . . . .
H4A H 0.6519 0.5763 0.3668 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7452(9) 0.5099(9) 0.5065(6) 0.0520(19) Uani 1 1 d . . . . .
H5A H 0.8280 0.5744 0.5309 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2676(8) 0.5528(9) 0.0814(5) 0.053(2) Uani 1 1 d D . . . .
C8 C 0.1450(8) 0.6495(9) 0.0282(5) 0.0502(18) Uani 1 1 d . . . . .
H8A H 0.1300 0.7294 0.0600 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0474(8) 0.6299(9) -0.0685(5) 0.0498(18) Uani 1 1 d . . . . .
H9A H -0.0321 0.6992 -0.1015 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1806(8) 0.4208(9) -0.0699(5) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.1941 0.3437 -0.1040 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2839(9) 0.4358(9) 0.0289(6) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.3649 0.3681 0.0611 0.080 Uiso 1 1 calc R U . . .
N3 N 0.8089(10) 0.0588(11) 0.7661(6) 0.071(2) Uani 1 1 d . . . . .
O1 O 0.6800(9) 0.1047(12) 0.7117(6) 0.132(3) Uani 1 1 d . . . . .
O2 O 0.8363(12) -0.0765(8) 0.7809(7) 0.127(3) Uani 1 1 d . . . . .
O3 O 0.9117(9) 0.1559(10) 0.8058(6) 0.110(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 N1 2.172(6) . ?
Ag1 N2 2.188(6) 1_656 ?
S1 C3 1.761(7) . ?
S1 C6 1.827(9) . ?
C6 C7 1.518(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6' C3 1.529(18) . ?
C6' S1' 1.834(19) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
S1' C7 1.848(12) . ?
N1 C5 1.317(9) . ?
N1 C1 1.358(9) . ?
N2 C9 1.338(9) . ?
N2 C10 1.377(9) . ?
N2 Ag1 2.188(6) 1_454 ?
C1 C2 1.375(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.367(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.415(11) . ?
C4 C5 1.369(11) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C7 C8 1.383(10) . ?
C7 C11 1.400(11) . ?
C8 C9 1.341(10) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.371(11) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
N3 O2 1.191(9) . ?
N3 O1 1.224(10) . ?
N3 O3 1.242(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 171.0(2) . 1_656 ?
C3 S1 C6 103.1(4) . . ?
C7 C6 S1 104.0(6) . . ?
C7 C6 H6A 111.0 . . ?
S1 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
S1 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C3 C6' S1' 101.4(13) . . ?
C3 C6' H6'A 111.5 . . ?
S1' C6' H6'A 111.5 . . ?
C3 C6' H6'B 111.5 . . ?
S1' C6' H6'B 111.5 . . ?
H6'A C6' H6'B 109.3 . . ?
C6' S1' C7 98.4(8) . . ?
C5 N1 C1 116.3(6) . . ?
C5 N1 Ag1 122.4(5) . . ?
C1 N1 Ag1 120.9(5) . . ?
C9 N2 C10 116.4(6) . . ?
C9 N2 Ag1 126.5(5) . 1_454 ?
C10 N2 Ag1 116.9(5) . 1_454 ?
N1 C1 C2 122.8(7) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 117.1(6) . . ?
C2 C3 C6' 133.9(18) . . ?
C4 C3 C6' 104(2) . . ?
C2 C3 S1 116.0(6) . . ?
C4 C3 S1 126.9(6) . . ?
C5 C4 C3 118.3(7) . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 H4A 120.9 . . ?
N1 C5 C4 125.1(8) . . ?
N1 C5 H5A 117.4 . . ?
C4 C5 H5A 117.4 . . ?
C8 C7 C11 116.5(7) . . ?
C8 C7 C6 126.3(8) . . ?
C11 C7 C6 117.1(8) . . ?
C8 C7 S1' 106.4(7) . . ?
C11 C7 S1' 133.5(7) . . ?
C9 C8 C7 121.0(7) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
N2 C9 C8 124.0(7) . . ?
N2 C9 H9A 118.0 . . ?
C8 C9 H9A 118.0 . . ?
C11 C10 N2 122.0(8) . . ?
C11 C10 H10A 119.0 . . ?
N2 C10 H10A 119.0 . . ?
C10 C11 C7 120.1(7) . . ?
C10 C11 H11A 120.0 . . ?
C7 C11 H11A 120.0 . . ?
O2 N3 O1 121.0(11) . . ?
O2 N3 O3 120.1(9) . . ?
O1 N3 O3 118.9(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1_a C6_a C7 173.4(6) . . . . ?
C3 C6' S1' C7 179(2) . . . . ?
C5 N1 C1 C2 -2.4(10) . . . . ?
Ag1 N1 C1 C2 170.0(6) . . . . ?
N1 C1 C2 C3 -0.4(11) . . . . ?
C1 C2 C3 C4 2.9(11) . . . . ?
C1 C2 C3 C6' 153.3(18) . . . . ?
C1 C2 C3 S1 -174.5(6) . . . . ?
S1' C6' C3 C2 120.7(16) . . . . ?
S1' C6' C3 C4 -86(2) . . . . ?
S1' C6' C3 S1 54.5(12) . . . . ?
C6 S1 C3 C2 171.0(6) . . . . ?
C6 S1 C3 C4 -6.0(8) . . . . ?
C6 S1 C3 C6' -56(2) . . . . ?
C2 C3 C4 C5 -2.5(11) . . . . ?
C6' C3 C4 C5 -161.0(10) . . . . ?
S1 C3 C4 C5 174.5(6) . . . . ?
C1 N1 C5 C4 2.9(11) . . . . ?
Ag1 N1 C5 C4 -169.4(6) . . . . ?
C3 C4 C5 N1 -0.4(12) . . . . ?
S1 C6 C7 C8 108.5(8) . . . . ?
S1 C6 C7 C11 -76.1(9) . . . . ?
S1 C6 C7 S1' 56.5(10) . . . . ?
C6' S1' C7 C8 164.7(17) . . . . ?
C6' S1' C7 C11 8(2) . . . . ?
C6' S1' C7 C6 -56.7(19) . . . . ?
C11 C7 C8 C9 0.5(11) . . . . ?
C6 C7 C8 C9 175.9(8) . . . . ?
S1' C7 C8 C9 -161.1(7) . . . . ?
C10 N2 C9 C8 -3.1(11) . . . . ?
Ag1 N2 C9 C8 171.0(5) 1_454 . . . ?
C7 C8 C9 N2 1.5(12) . . . . ?
C9 N2 C10 C11 2.9(11) . . . . ?
Ag1 N2 C10 C11 -171.7(6) 1_454 . . . ?
N2 C10 C11 C7 -1.2(13) . . . . ?
C8 C7 C11 C10 -0.5(12) . . . . ?
C6 C7 C11 C10 -176.4(8) . . . . ?
S1' C7 C11 C10 154.7(9) . . . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.128

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 999955'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CCDC999956

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H10 Ag B F4 N2 S'
_chemical_formula_weight         396.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.6470(19)
_cell_length_b                   6.7053(12)
_cell_length_c                   14.644(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.048(9)
_cell_angle_gamma                90.00
_cell_volume                     1339.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_type   Multi-SCAN
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEXII CCD area detector'
_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            9487
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2337
_reflns_number_gt                1660
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_cell_refinement       'APEX2 and SAINT(Bruker 2007)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON(Spek,2009)'

_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. 

TITL 1 in P2(1)/c
CELL 0.71073  13.6470   6.7053  14.6443  90.000  91.048  90.000
ZERR    4.00   0.0019   0.0012   0.0025   0.000   0.009   0.000
LATT  1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H B N F S Ag
UNIT 44 40 4 8 16 4 4
TEMP 23.000
OMIT -1 0 2
OMIT 2 0 2
OMIT 2 1 1
OMIT 2 1 0
OMIT -3 50.02
 
L.S. 4
ACTA
BOND $H
HTAB
CONF
FMAP 2
PLAN 5
 
WGHT      0.0805      2.7107 
FVAR       0.10220
AG1   7    0.261081    0.530522    0.821702    11.00000    0.02130    0.14663 =
         0.08113   -0.00128    0.00376   -0.00155
S1    6    0.745277    0.511070    0.768640    11.00000    0.02393    0.09087 =
         0.05196   -0.00493    0.00463   -0.00037
N1    4    0.415678    0.527646    0.802705    11.00000    0.02182    0.07436 =
         0.07205    0.00245    0.00142   -0.00038
N2    4    1.108709    0.522384    0.852314    11.00000    0.02119    0.10523 =
         0.06638   -0.00001   -0.00096   -0.00155
B1    3    0.268664    0.992503    1.004270    11.00000    0.06077    0.05698 =
         0.05543   -0.00205    0.01010    0.00207
F1    5    0.319068    0.840681    0.980037    11.00000    0.20069    0.11020 =
         0.14747    0.01941    0.09415    0.06299
F2    5    0.172356    0.962181    0.968806    11.00000    0.13231    0.18836 =
         0.11845    0.02713   -0.06620   -0.04931
F3    5    0.295824    1.170337    0.967161    11.00000    0.12584    0.08850 =
         0.10604   -0.00437    0.04398   -0.01759
F4    5    0.253340    1.003502    1.095219    11.00000    0.09926    0.10125 =
         0.05353   -0.00530   -0.00120    0.00291
C1    1    0.475094    0.530117    0.874308    11.00000    0.02928    0.15217 =
         0.05588    0.00796    0.00966    0.00183
AFIX  43
H1A   2    0.447336    0.535235    0.931788    11.00000   -1.20000
AFIX   0
C2    1    0.577285    0.525560    0.869763    11.00000    0.02913    0.11063 =
         0.04879    0.00514    0.00467    0.00287
AFIX  43
H2A   2    0.616148    0.527152    0.922592    11.00000   -1.20000
AFIX   0
C3    1    0.617986    0.518773    0.786383    11.00000    0.02370    0.05613 =
         0.05698   -0.00329    0.00126   -0.00373
C4    1    0.556246    0.519587    0.709680    11.00000    0.03368    0.06518 =
         0.04531    0.00022    0.00556   -0.00027
AFIX  43
H4A   2    0.582027    0.518125    0.651335    11.00000   -1.20000
AFIX   0
C5    1    0.457233    0.522565    0.721429    11.00000    0.02889    0.06408 =
         0.05645   -0.00131   -0.00331   -0.00036
AFIX  43
H5A   2    0.416679    0.520949    0.669702    11.00000   -1.20000
AFIX   0
C6    1    0.796676    0.503799    0.884120    11.00000    0.02508    0.09062 =
         0.05729    0.01053    0.00237    0.00038
AFIX  23
H6A   2    0.774266    0.617406    0.919029    11.00000   -1.20000
H6B   2    0.776885    0.382650    0.914931    11.00000   -1.20000
AFIX   0
C7    1    0.906497    0.509790    0.875085    11.00000    0.02667    0.07003 =
         0.04328   -0.00023    0.00035   -0.00101
C8    1    0.952983    0.686785    0.853517    11.00000    0.03073    0.07730 =
         0.07879    0.00293    0.00357    0.00042
AFIX  43
H8A   2    0.917051    0.803787    0.846419    11.00000   -1.20000
AFIX   0
C9    1    1.053883    0.687593    0.842605    11.00000    0.03482    0.08558 =
         0.07391   -0.00192    0.00550   -0.00961
AFIX  43
H9A   2    1.084596    0.806944    0.828039    11.00000   -1.20000
AFIX   0
C10   1    1.063807    0.357400    0.876536    11.00000    0.03411    0.08354 =
         0.08340    0.00640   -0.00098    0.00691
AFIX  43
H10A  2    1.101191    0.243167    0.886334    11.00000   -1.20000
AFIX   0
C11   1    0.963788    0.346143    0.888060    11.00000    0.03711    0.07724 =
         0.06978    0.00589    0.01053    0.00573
AFIX  43
H11A  2    0.935438    0.225763    0.904814    11.00000   -1.20000
 
HKLF 4
 
REM  1 in P2(1)/c
REM R1 =  0.0495 for   1660 Fo > 4sig(Fo)  and  0.0687 for all   2337 data
REM    181 parameters refined using      0 restraints
 
END  
     

REM Highest difference peak  0.770,  deepest hole -0.458,  1-sigma level  0.096
Q1    1   0.1961  0.5279  0.8331  11.00000  0.05    0.77
Q2    1   0.7033  0.4995  0.8838  11.00000  0.05    0.61
Q3    1   0.3703  0.9659  1.0081  11.00000  0.05    0.54
Q4    1   0.2764  0.7082  0.7919  11.00000  0.05    0.49
Q5    1   0.2338  0.8662  0.9593  11.00000  0.05    0.45
;

_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)+(0.0805P)²+2.7107P] 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         2337
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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 0.26108(4) 0.53052(12) 0.82170(5) 0.0830(4) Uani 1 1 d . . .
S1 S 0.74528(12) 0.5111(3) 0.76864(12) 0.0555(5) Uani 1 1 d . . .
N1 N 0.4157(4) 0.5276(8) 0.8027(4) 0.0561(14) Uani 1 1 d . . .
N2 N 1.1087(4) 0.5224(10) 0.8523(4) 0.0643(17) Uani 1 1 d . . .
B1 B 0.2687(7) 0.9925(12) 1.0043(6) 0.058(2) Uani 1 1 d . . .
F1 F 0.3191(6) 0.8407(10) 0.9800(5) 0.152(3) Uani 1 1 d . . .
F2 F 0.1724(6) 0.9622(12) 0.9688(5) 0.147(3) Uani 1 1 d . . .
F3 F 0.2958(5) 1.1703(8) 0.9672(4) 0.1063(18) Uani 1 1 d . . .
F4 F 0.2533(5) 1.0035(7) 1.0952(3) 0.0847(15) Uani 1 1 d . . .
C1 C 0.4751(6) 0.5301(14) 0.8743(5) 0.079(3) Uani 1 1 d . . .
H1A H 0.4473 0.5352 0.9318 0.095 Uiso 1 1 calc R . .
C2 C 0.5773(5) 0.5256(12) 0.8698(5) 0.063(2) Uani 1 1 d . . .
H2A H 0.6161 0.5272 0.9226 0.075 Uiso 1 1 calc R . .
C3 C 0.6180(4) 0.5188(9) 0.7864(5) 0.0456(14) Uani 1 1 d . . .
C4 C 0.5562(5) 0.5196(9) 0.7097(4) 0.0480(15) Uani 1 1 d . . .
H4A H 0.5820 0.5181 0.6513 0.058 Uiso 1 1 calc R . .
C5 C 0.4572(5) 0.5226(9) 0.7214(5) 0.0498(15) Uani 1 1 d . . .
H5A H 0.4167 0.5209 0.6697 0.060 Uiso 1 1 calc R . .
C6 C 0.7967(5) 0.5038(11) 0.8841(5) 0.0576(18) Uani 1 1 d . . .
H6A H 0.7743 0.6174 0.9190 0.069 Uiso 1 1 calc R . .
H6B H 0.7769 0.3826 0.9149 0.069 Uiso 1 1 calc R . .
C7 C 0.9065(5) 0.5098(9) 0.8751(4) 0.0467(15) Uani 1 1 d . . .
C8 C 0.9530(5) 0.6868(12) 0.8535(5) 0.0622(18) Uani 1 1 d . . .
H8A H 0.9171 0.8038 0.8464 0.075 Uiso 1 1 calc R . .
C9 C 1.0539(5) 0.6876(12) 0.8426(5) 0.0647(19) Uani 1 1 d . . .
H9A H 1.0846 0.8069 0.8280 0.078 Uiso 1 1 calc R . .
C10 C 1.0638(5) 0.3574(13) 0.8765(5) 0.067(2) Uani 1 1 d . . .
H10A H 1.1012 0.2432 0.8863 0.080 Uiso 1 1 calc R . .
C11 C 0.9638(5) 0.3461(12) 0.8881(5) 0.0612(18) Uani 1 1 d . . .
H11A H 0.9354 0.2258 0.9048 0.073 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 N1 2.133(5) . ?
Ag1 N2 2.136(6) 1_455 ?
S1 C3 1.762(6) . ?
S1 C6 1.820(8) . ?
N1 C1 1.314(10) . ?
N1 C5 1.328(9) . ?
N2 C10 1.317(10) . ?
N2 C9 1.343(10) . ?
N2 Ag1 2.136(6) 1_655 ?
B1 F1 1.282(10) . ?
B1 F4 1.354(10) . ?
B1 F3 1.365(10) . ?
B1 F2 1.419(12) . ?
C1 C2 1.398(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.351(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.392(9) . ?
C4 C5 1.365(9) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.508(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C11 1.359(10) . ?
C7 C8 1.385(10) . ?
C8 C9 1.389(9) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(9) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?

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 N2 175.0(2) . 1_455 ?
C3 S1 C6 103.2(3) . . ?
C1 N1 C5 116.6(6) . . ?
C1 N1 Ag1 119.6(5) . . ?
C5 N1 Ag1 123.8(5) . . ?
C10 N2 C9 117.4(6) . . ?
C10 N2 Ag1 122.5(5) . 1_655 ?
C9 N2 Ag1 120.0(5) . 1_655 ?
F1 B1 F4 114.1(8) . . ?
F1 B1 F3 115.6(8) . . ?
F4 B1 F3 113.1(7) . . ?
F1 B1 F2 106.4(8) . . ?
F4 B1 F2 102.1(7) . . ?
F3 B1 F2 103.6(7) . . ?
N1 C1 C2 124.3(7) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C3 C2 C1 118.1(7) . . ?
C3 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
C2 C3 C4 118.4(6) . . ?
C2 C3 S1 123.8(5) . . ?
C4 C3 S1 117.7(5) . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N1 C5 C4 123.6(6) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C7 C6 S1 106.5(5) . . ?
C7 C6 H6A 110.4 . . ?
S1 C6 H6A 110.4 . . ?
C7 C6 H6B 110.4 . . ?
S1 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C11 C7 C8 117.3(6) . . ?
C11 C7 C6 122.5(6) . . ?
C8 C7 C6 120.2(6) . . ?
C7 C8 C9 119.3(7) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
N2 C9 C8 122.4(7) . . ?
N2 C9 H9A 118.8 . . ?
C8 C9 H9A 118.8 . . ?
N2 C10 C11 123.0(7) . . ?
N2 C10 H10A 118.5 . . ?
C11 C10 H10A 118.5 . . ?
C7 C11 C10 120.4(7) . . ?
C7 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ag1 N1 C1 -24(3) 1_455 . . . ?
N2 Ag1 N1 C5 155(3) 1_455 . . . ?
C5 N1 C1 C2 -0.7(12) . . . . ?
Ag1 N1 C1 C2 179.0(7) . . . . ?
N1 C1 C2 C3 0.2(13) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C1 C2 C3 S1 -179.7(6) . . . . ?
C6 S1 C3 C2 2.4(7) . . . . ?
C6 S1 C3 C4 -178.2(5) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
S1 C3 C4 C5 179.1(5) . . . . ?
C1 N1 C5 C4 0.1(10) . . . . ?
Ag1 N1 C5 C4 -179.6(5) . . . . ?
C3 C4 C5 N1 1.0(9) . . . . ?
C3 S1 C6 C7 -176.6(4) . . . . ?
S1 C6 C7 C11 -105.0(7) . . . . ?
S1 C6 C7 C8 75.5(7) . . . . ?
C11 C7 C8 C9 2.6(10) . . . . ?
C6 C7 C8 C9 -177.9(7) . . . . ?
C10 N2 C9 C8 -2.7(11) . . . . ?
Ag1 N2 C9 C8 174.1(5) 1_655 . . . ?
C7 C8 C9 N2 -0.1(11) . . . . ?
C9 N2 C10 C11 3.0(11) . . . . ?
Ag1 N2 C10 C11 -173.7(6) 1_655 . . . ?
C8 C7 C11 C10 -2.3(10) . . . . ?
C6 C7 C11 C10 178.2(7) . . . . ?
N2 C10 C11 C7 -0.5(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.096
_database_code_depnum_ccdc_archive 'CCDC 999956'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CCDC999957

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H11 Ag F3 N2 O3.50 S2'
_chemical_formula_weight         468.21

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'
Ag Ag -0.8971 1.1015 '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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   13.8424(6)
_cell_length_b                   16.8817(8)
_cell_length_c                   13.4428(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3141.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_type   Multi-SCAN
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            22251
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2754
_reflns_number_gt                2066
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

TITL 1 in   Pccn
CELL  0.71073   13.8424   16.8817   13.4428    90.000    90.000    90.000
ZERR  8  0.0006    0.0008    0.0006     0.000     0.000     0.000
LATT   1
SYMM     0.50000 - X ,    0.50000 - Y ,              Z
SYMM     0.50000 + X ,            - Y ,    0.50000 - Z
SYMM             - X ,    0.50000 + Y ,    0.50000 - Z
SFAC  C  H  Ag F   N   O    S
UNIT  96 80  8  24  16  28  16
TEMP   23
OMIT 1 0 2
OMIT 1 1 0
OMIT 2 2 0
OMIT 0 2 2
OMIT 1 3 0
OMIT 2 1 2
OMIT 3 3 0
OMIT 3 0 2
OMIT 3 1 0
OMIT 2 3 2
OMIT 2 2 3
OMIT -3 50.02
 

MPLA 5 c1 c2 c3 c4 c5
MPLA 5 c7 c8 c9 c10 c11
L.S. 10
ACTA
BOND $H
HTAB
CONF
FMAP 2
PLAN 5

WGHT    0.046600    7.928700
FVAR       0.03654
AG1   3    1.031743    0.547226    0.384578    11.00000    0.02053    0.08799 =
         0.08769    0.00276   -0.00045    0.00143
S1    7    0.506980    0.488478    0.358248    11.0000    0.01795    0.05142 =
         0.08120   -0.00798   -0.00010   -0.00193
N1    5    0.876865    0.558910    0.381918    11.00000    0.02108    0.05366 =
         0.06346   -0.00247   -0.00043    0.00188
N2    5    0.185504    0.534056    0.382397    11.00000    0.02371    0.07035 =
         0.05438    0.00149    0.00044   -0.00212
C1    1    0.822253    0.494462    0.378436    11.00000    0.03544    0.05019 =
         0.05728    0.00084   -0.00341    0.00396
AFIX  43
H1A   2    0.851809    0.444990    0.378281    11.00000   -1.20000
AFIX   0
C2    1    0.722156    0.498789    0.375016    11.00000    0.02914    0.05261 =
         0.06060    0.00187   -0.00343   -0.00993
AFIX  43
H2A   2    0.685697    0.452553    0.372724    11.00000   -1.20000
AFIX   0
C3    1    0.677003    0.570853    0.375006    11.00000    0.02793    0.05758 =
         0.05332    0.00148    0.00096    0.00488
C4    1    0.734655    0.635983    0.377038    11.00000    0.03049    0.04778 =
         0.12381   -0.00168   -0.00274    0.00257
AFIX  43
H4A   2    0.707135    0.686225    0.375574    11.00000   -1.20000
AFIX   0
C5    1    0.832163    0.628158    0.381194    11.00000    0.03989    0.05209 =
         0.10822   -0.00721   -0.00294   -0.00665
AFIX  43
H5A   2    0.869518    0.673904    0.383662    11.00000   -1.20000
AFIX   0
C6    1    0.566925    0.583676    0.372960    11.00000    0.02309    0.05045 =
         0.08769    0.00272   -0.00112   -0.00443
AFIX  23
H6A   2    0.549872    0.618339    0.318156    11.00000   -1.20000
H6B   2    0.546135    0.608531    0.434394    11.00000   -1.20000
AFIX   0
C7    1    0.383937    0.512405    0.370689    11.00000    0.03289    0.06282 =
         0.04131    0.00152   -0.00166    0.00270
C8    1    0.323032    0.448792    0.367487    11.00000    0.03103    0.06508 =
         0.05749    0.00001    0.00076   -0.00203
AFIX  43
H8A   2    0.347291    0.397649    0.361391    11.00000   -1.20000
AFIX   0
C9    1    0.225752    0.461773    0.373417    11.00000    0.03773    0.06623 =
         0.05016    0.00187   -0.00290    0.00073
AFIX  43
H9A   2    0.184897    0.418079    0.371114    11.00000   -1.20000
AFIX   0
C10   1    0.246599    0.595665    0.386747    11.00000    0.03709    0.06455 =
         0.06924    0.00441   -0.00160   -0.00168
AFIX  43
H10A  2    0.221223    0.646354    0.393897    11.00000   -1.20000
AFIX   0
C11   1    0.345506    0.586875    0.381045    11.00000    0.03586    0.05840 =
         0.06370    0.00585    0.00068   -0.00772
AFIX  43
H11A  2    0.385712    0.630940    0.384186    11.00000   -1.20000
AFIX   0
O1W   6    0.250000    0.250000    0.333596    10.50000    0.16615    0.20081 =
         0.20884    0.00000    0.00000   -0.00644
O1    6    1.062494    0.699346    0.482729    11.00000    0.14841    0.18817 =
         0.13467   -0.04693    0.05822   -0.01139
O2    6    0.933171    0.764413    0.554822    11.00000    0.09268    0.08641 =
         0.20261    0.00020   -0.04393    0.03352
O3    6    0.982901    0.634322    0.612528    11.00000    0.08729    0.06287 =
         0.19830    0.02005   -0.03301   -0.02469
F1    4    1.041975    0.773416    0.737366    11.00000    0.30361    0.20912 =
         0.13524   -0.06956   -0.03385    0.02277
F2    4    1.155026    0.705177    0.682724    11.00000    0.11503    0.09173 =
         0.26676    0.04049   -0.10852   -0.02404
F3    4    1.125340    0.816861    0.620460    11.00000    0.14552    0.06405 =
         0.27425    0.03793   -0.07446   -0.04763
S2    7    1.004462    0.708300    0.570615    11.00000    0.05486    0.06032 =
         0.10722    0.00035   -0.01371    0.00135
C12   1    1.089790    0.751843    0.653417    11.00000    0.11266    0.04571 =
         0.13872    0.00439   -0.04136   -0.00391

 
HKLF 4 1  0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
 
REM  1 in   Pccn
REM R1 =  0.0439 for   2066 Fo > 4sig(Fo)  and  0.0619 for all   2754 data
REM    222 parameters refined using      0 restraints
 
END  
     
WGHT      0.0462      7.9623 
REM Highest difference peak  0.814,  deepest hole -0.393,  1-sigma level  0.081
Q1    1   0.9668  0.7284  0.6202  11.00000  0.05    0.81
Q2    1   1.1665  0.7299  0.5676  11.00000  0.05    0.56
Q3    1   0.9352  0.7281  0.6974  11.00000  0.05    0.45
Q4    1   0.9311  0.5460  0.3784  11.00000  0.05    0.41
Q5    1   1.0222  0.5484  0.3302  11.00000  0.05    0.38
;

_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)+(0.0598P)²+9.1427P] 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         2754
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 1.03173(3) 0.54721(3) 0.38458(4) 0.0649(2) Uani 1 1 d . . .
S1 S 0.50821(10) 0.48892(10) 0.35858(14) 0.0604(4) Uani 1 1 d . . .
N1 N 0.8765(3) 0.5590(3) 0.3821(3) 0.0460(11) Uani 1 1 d . . .
N2 N 0.1854(3) 0.5340(3) 0.3824(3) 0.0490(11) Uani 1 1 d . . .
C1 C 0.8221(4) 0.4945(3) 0.3783(4) 0.0465(12) Uani 1 1 d . . .
H1A H 0.8517 0.4451 0.3778 0.056 Uiso 1 1 calc R . .
C2 C 0.7221(4) 0.4989(3) 0.3750(4) 0.0475(13) Uani 1 1 d . . .
H2A H 0.6855 0.4527 0.3730 0.057 Uiso 1 1 calc R . .
C3 C 0.6771(4) 0.5708(3) 0.3748(4) 0.0454(12) Uani 1 1 d . . .
C4 C 0.7344(4) 0.6358(3) 0.3769(5) 0.0666(18) Uani 1 1 d . . .
H4A H 0.7067 0.6860 0.3755 0.080 Uiso 1 1 calc R . .
C5 C 0.8325(4) 0.6283(4) 0.3811(5) 0.0663(17) Uani 1 1 d . . .
H5A H 0.8699 0.6740 0.3835 0.080 Uiso 1 1 calc R . .
C6 C 0.5667(3) 0.5837(3) 0.3730(5) 0.0542(15) Uani 1 1 d . . .
H6A H 0.5495 0.6182 0.3181 0.065 Uiso 1 1 calc R . .
H6B H 0.5459 0.6085 0.4344 0.065 Uiso 1 1 calc R . .
C7 C 0.3837(4) 0.5124(3) 0.3706(4) 0.0462(12) Uani 1 1 d . . .
C8 C 0.3228(4) 0.4488(3) 0.3674(4) 0.0509(14) Uani 1 1 d . . .
H8A H 0.3471 0.3977 0.3613 0.061 Uiso 1 1 calc R . .
C9 C 0.2256(4) 0.4618(3) 0.3735(4) 0.0513(14) Uani 1 1 d . . .
H9A H 0.1847 0.4181 0.3714 0.062 Uiso 1 1 calc R . .
C10 C 0.2470(4) 0.5955(4) 0.3867(4) 0.0569(14) Uani 1 1 d . . .
H10A H 0.2218 0.6463 0.3938 0.068 Uiso 1 1 calc R . .
C11 C 0.3451(4) 0.5868(4) 0.3812(4) 0.0528(14) Uani 1 1 d . . .
H11A H 0.3853 0.6309 0.3845 0.063 Uiso 1 1 calc R . .
O1W O 0.2500 0.2500 0.3333(11) 0.190(5) Uani 1 2 d S . .
O1 O 1.0623(6) 0.6994(5) 0.4826(6) 0.155(3) Uani 1 1 d . . .
O2 O 0.9335(4) 0.7645(3) 0.5547(6) 0.126(2) Uani 1 1 d . . .
O3 O 0.9831(4) 0.6340(3) 0.6123(5) 0.116(2) Uani 1 1 d . . .
F1 F 1.0420(8) 0.7733(6) 0.7377(6) 0.215(4) Uani 1 1 d . . .
F2 F 1.1549(4) 0.7051(3) 0.6828(6) 0.156(3) Uani 1 1 d . . .
F3 F 1.1255(5) 0.8168(3) 0.6202(6) 0.162(3) Uani 1 1 d . . .
S2 S 1.00449(12) 0.70831(10) 0.57049(16) 0.0732(5) Uani 1 1 d . . .
C12 C 1.0897(7) 0.7517(4) 0.6534(8) 0.098(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 N2 2.139(4) 1_655 ?
Ag1 N1 2.158(4) . ?
S1 C7 1.776(5) . ?
S1 C6 1.803(6) . ?
N1 C5 1.318(7) . ?
N1 C1 1.325(7) . ?
N2 C10 1.344(7) . ?
N2 C9 1.346(7) . ?
N2 Ag1 2.139(4) 1_455 ?
C1 C2 1.388(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.364(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.355(8) . ?
C3 C6 1.543(7) . ?
C4 C5 1.365(8) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.365(8) . ?
C7 C11 1.373(8) . ?
C8 C9 1.366(8) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.368(8) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
O1 S2 1.436(7) . ?
O2 S2 1.382(5) . ?
O3 S2 1.406(6) . ?
F1 C12 1.361(12) . ?
F2 C12 1.261(9) . ?
F3 C12 1.285(9) . ?
S2 C12 1.780(9) . ?

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 N1 178.18(18) 1_655 . ?
C7 S1 C6 103.2(3) . . ?
C5 N1 C1 117.7(4) . . ?
C5 N1 Ag1 122.9(4) . . ?
C1 N1 Ag1 119.4(3) . . ?
C10 N2 C9 116.2(5) . . ?
C10 N2 Ag1 123.4(4) . 1_455 ?
C9 N2 Ag1 120.4(4) . 1_455 ?
N1 C1 C2 121.6(5) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C4 C3 C2 117.0(5) . . ?
C4 C3 C6 117.8(5) . . ?
C2 C3 C6 125.2(5) . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 C4 122.9(5) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C3 C6 S1 108.8(4) . . ?
C3 C6 H6A 109.9 . . ?
S1 C6 H6A 109.9 . . ?
C3 C6 H6B 109.9 . . ?
S1 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C11 118.8(5) . . ?
C8 C7 S1 114.9(4) . . ?
C11 C7 S1 126.3(4) . . ?
C7 C8 C9 118.7(5) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
N2 C9 C8 123.9(5) . . ?
N2 C9 H9A 118.1 . . ?
C8 C9 H9A 118.1 . . ?
N2 C10 C11 123.0(6) . . ?
N2 C10 H10A 118.5 . . ?
C11 C10 H10A 118.5 . . ?
C10 C11 C7 119.4(5) . . ?
C10 C11 H11A 120.3 . . ?
C7 C11 H11A 120.3 . . ?
O2 S2 O3 121.6(4) . . ?
O2 S2 O1 110.0(5) . . ?
O3 S2 O1 110.7(5) . . ?
O2 S2 C12 106.5(4) . . ?
O3 S2 C12 104.8(4) . . ?
O1 S2 C12 100.9(5) . . ?
F2 C12 F3 111.4(8) . . ?
F2 C12 F1 104.6(9) . . ?
F3 C12 F1 104.3(8) . . ?
F2 C12 S2 114.5(6) . . ?
F3 C12 S2 113.0(7) . . ?
F1 C12 S2 108.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ag1 N1 C5 -111(5) 1_655 . . . ?
N2 Ag1 N1 C1 67(6) 1_655 . . . ?
C5 N1 C1 C2 -1.0(8) . . . . ?
Ag1 N1 C1 C2 -179.0(4) . . . . ?
N1 C1 C2 C3 0.6(9) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 C2 C3 C6 -179.0(5) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
C6 C3 C4 C5 178.4(6) . . . . ?
C1 N1 C5 C4 0.3(10) . . . . ?
Ag1 N1 C5 C4 178.2(5) . . . . ?
C3 C4 C5 N1 0.9(11) . . . . ?
C4 C3 C6 S1 174.7(5) . . . . ?
C2 C3 C6 S1 -5.7(7) . . . . ?
C7 S1 C6 C3 174.3(4) . . . . ?
C6 S1 C7 C8 -176.8(4) . . . . ?
C6 S1 C7 C11 4.0(6) . . . . ?
C11 C7 C8 C9 0.9(8) . . . . ?
S1 C7 C8 C9 -178.3(4) . . . . ?
C10 N2 C9 C8 -1.0(8) . . . . ?
Ag1 N2 C9 C8 177.2(4) 1_455 . . . ?
C7 C8 C9 N2 0.1(9) . . . . ?
C9 N2 C10 C11 0.9(8) . . . . ?
Ag1 N2 C10 C11 -177.2(4) 1_455 . . . ?
N2 C10 C11 C7 0.0(9) . . . . ?
C8 C7 C11 C10 -1.0(8) . . . . ?
S1 C7 C11 C10 178.1(4) . . . . ?
O2 S2 C12 F2 173.7(8) . . . . ?
O3 S2 C12 F2 43.6(10) . . . . ?
O1 S2 C12 F2 -71.4(9) . . . . ?
O2 S2 C12 F3 -57.3(9) . . . . ?
O3 S2 C12 F3 172.6(8) . . . . ?
O1 S2 C12 F3 57.6(9) . . . . ?
O2 S2 C12 F1 57.6(8) . . . . ?
O3 S2 C12 F1 -72.5(7) . . . . ?
O1 S2 C12 F1 172.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.092
################################END########################
# start Validation Reply Form
_vrf_PLAT363_CCDC999950          
;
PROBLEM: Long   C(sp3)-C(sp2) Bond  C23 - C24  ...1.74 Ang
RESPONSE: The flexible tail of -OOCOOCH2COO- may account 
for this matter.
;
_vrf_PLAT417_CCDC999950          
;
PROBLEM: Short Inter D-H..H-D    H1WB   ..H2WA .. 1.83 Ang
RESPONSE: This matter may be ascribted to the presense of many weak 
reflections in a superlattice.
;
_vrf_PLAT230_CCDC999951          
;
PROBLEM:  Hirshfeld Test Diff for    F4 -- C25 ..  19.8 su    
RESPONSE: This matter may be ascribted to the flexible tail of 
CF3CF2COO- group.
;
_vrf_PLAT215_CCDC999951          
;
PROBLEM:  Disordered C17 has ADP max/min Ratio .....   9.3     
RESPONSE: This matter may be ascribted to the disordered S2-C17 group.
;
_vrf_RINTA01_CCDC999952          
;
PROBLEM:The value of Rint is greater than 0.18 Rint given   0.205   
RESPONSE: This matter may be ascribted to the presense of many weak 
reflections in a superlattice.
;
_vrf_PLANT020_CCDC999952         
;
PROBLEM:The value of Rint is greater than 0.12 .. 0.205    
RESPONSE: This matter may be ascribted to the presense of many weak 
reflections in a superlattice.
;
_vrf_PLANT234_CCDC999952         
;
PROBLEM:Large Hirshfeld Difference C28 --  C29   ..0.26 Ang    
RESPONSE: This matter may be ascribted to the flexible
1,4-cyclohexanedicarboxylate group.
;
_vrf_PLAT601_CCDC1018763         
;
PROBLEM:Structure Contains Solvent Accessible VOIDS of. 640 Ang3      
RESPONSE: This matter may be ascribted to the presense of many weak 
reflections in a superlattice.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 999957'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CCDC1018763

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H39 Ag3 N6 O9.25 S3'
_chemical_formula_weight         1160.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.267(4)
_cell_length_b                   12.136(6)
_cell_length_c                   22.648(10)
_cell_angle_alpha                102.16(3)
_cell_angle_beta                 95.99(3)
_cell_angle_gamma                102.80(3)
_cell_volume                     2656(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.263
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18284
_diffrn_reflns_av_unetI/netI     0.1376
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         25.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9765
_reflns_number_gt                3389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9765
_refine_ls_number_parameters     533
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.2515
_refine_ls_R_factor_gt           0.1096
_refine_ls_wR_factor_ref         0.3996
_refine_ls_wR_factor_gt          0.2943
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.063
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.11810(4) 0.36466(5) 0.20767(2) 0.10107(17) Uani 1 1 d . . . . .
Ag2 Ag 0.84389(4) 0.33428(4) 0.11627(2) 0.09190(15) Uani 1 1 d . . . . .
Ag3 Ag -0.13119(4) 0.00806(4) 0.46081(2) 0.10032(16) Uani 1 1 d . . . . .
S3 S 0.6614(3) 0.0813(2) 0.34855(13) 0.1150(11) Uani 0.66 1 d D . P A 1
C28 C 0.6559(6) 0.1827(7) 0.4204(3) 0.1405(16) Uani 0.66 1 d D . P A 1
H28A H 0.7307 0.1872 0.4515 0.169 Uiso 0.66 1 calc R U P A 1
H28B H 0.6600 0.2601 0.4143 0.169 Uiso 0.66 1 calc R U P A 1
C28' C 0.6438(7) 0.1175(12) 0.3338(3) 0.1150(11) Uani 0.34 1 d D . P A 2
H28C H 0.6237 0.0334 0.3274 0.138 Uiso 0.34 1 calc R U P A 2
H28D H 0.5713 0.1381 0.3111 0.138 Uiso 0.34 1 calc R U P A 2
S3' S 0.6695(4) 0.1897(5) 0.41603(18) 0.1405(16) Uani 0.34 1 d D . P A 2
O1 O 1.0978(4) 0.5609(4) 0.2463(2) 0.138(2) Uani 1 1 d . . . . .
O2 O 0.8945(4) 0.5352(3) 0.18829(18) 0.1119(17) Uani 1 1 d . . . . .
O3 O 1.0842(4) 0.7763(4) 0.30686(18) 0.1286(19) Uani 1 1 d . . . . .
H3 H 1.1245 0.8127 0.2848 0.193 Uiso 1 1 calc R U . . .
O4 O 0.9322(6) 0.7911(4) 0.4178(2) 0.171(3) Uani 1 1 d . . . . .
O5 O 0.7778(5) 0.8236(4) 0.3566(2) 0.148(2) Uani 1 1 d . . . . .
O6 O 0.9605(7) 0.8754(5) 0.1608(3) 0.243(4) Uani 1 1 d D U . . .
O7 O 1.1191(5) 0.8092(6) 0.2046(3) 0.272(4) Uani 1 1 d D U . . .
N3 N 0.6795(4) 0.2665(3) 0.16162(16) 0.0722(13) Uani 1 1 d . . . . .
N4 N 0.0220(3) 0.1007(4) 0.41998(17) 0.0803(15) Uani 1 1 d . . . . .
N5 N 0.2961(4) 0.0432(4) 0.49080(17) 0.0870(15) Uani 1 1 d . . . . .
N1 N 1.7081(2) 0.6009(2) -0.15942(9) 0.0854(15) Uani 1 1 d G . . . .
C1 C 1.6178(3) 0.4920(2) -0.17133(16) 0.109(3) Uani 1 1 d G . . . .
H1A H 1.6283 0.4310 -0.2015 0.131 Uiso 1 1 calc R U . . .
C2 C 1.5117(3) 0.4744(4) -0.1381(2) 0.132(2) Uani 1 1 d G . . . .
H2A H 1.4513 0.4016 -0.1461 0.159 Uiso 1 1 calc R U . . .
C3 C 1.4960(3) 0.5656(5) -0.09302(19) 0.156(3) Uani 1 1 d DG . . . .
C4 C 1.5863(4) 0.6745(4) -0.08111(15) 0.119(3) Uani 1 1 d G . . . .
H4A H 1.5758 0.7355 -0.0509 0.143 Uiso 1 1 calc R U . . .
C5 C 1.6924(3) 0.6921(3) -0.11431(13) 0.0820(19) Uani 1 1 d G . . . .
H5A H 1.7528 0.7649 -0.1063 0.098 Uiso 1 1 calc R U . . .
S1 S 1.3641(2) 0.57837(16) -0.03465(9) 0.0929(7) Uani 0.8 1 d D . P B 1
C6 C 1.2803(8) 0.4223(5) -0.0605(3) 0.304(4) Uani 0.8 1 d D . P B 1
H6A H 1.2300 0.3997 -0.1017 0.364 Uiso 0.8 1 calc R U P B 1
H6B H 1.3399 0.3721 -0.0553 0.364 Uiso 0.8 1 calc R U P B 1
C6' C 1.4042(8) 0.5848(7) -0.0421(4) 0.0929(7) Uani 0.2 1 d D . P B 2
H6'A H 1.3524 0.6410 -0.0472 0.112 Uiso 0.2 1 calc R U P B 2
H6'B H 1.4550 0.6063 -0.0010 0.112 Uiso 0.2 1 calc R U P B 2
S1' S 1.2992(8) 0.4340(6) -0.0629(4) 0.304(4) Uani 0.2 1 d D . P B 2
C7 C 1.19003(18) 0.4375(2) -0.00938(9) 0.155(3) Uani 1 1 d DG . . . .
C8 C 1.1106(2) 0.3238(2) -0.02334(13) 0.138(4) Uani 1 1 d G . . B .
H8A H 1.1217 0.2696 -0.0569 0.165 Uiso 1 1 calc R U . . .
C9 C 1.0148(3) 0.2912(3) 0.01292(17) 0.110(3) Uani 1 1 d G . . B .
H9A H 0.9617 0.2151 0.0036 0.132 Uiso 1 1 calc R U . . .
N2 N 0.9983(3) 0.3723(4) 0.06312(16) 0.0829(15) Uani 1 1 d G . . B .
C10 C 1.0777(3) 0.4860(3) 0.07708(12) 0.0768(18) Uani 1 1 d G . . B .
H10A H 1.0667 0.5402 0.1107 0.092 Uiso 1 1 calc R U . . .
C11 C 1.1736(2) 0.5186(2) 0.04083(11) 0.110(2) Uani 1 1 d G . . B .
H11A H 1.2267 0.5946 0.0502 0.132 Uiso 1 1 calc R U . . .
C12 C 0.5979(5) 0.1580(4) 0.1457(2) 0.0851(18) Uani 1 1 d . . . . .
H12A H 0.6133 0.1045 0.1128 0.102 Uiso 1 1 calc R U . . .
C13 C 0.4977(5) 0.1247(4) 0.1746(2) 0.086(2) Uani 1 1 d . . . . .
H13A H 0.4453 0.0483 0.1617 0.103 Uiso 1 1 calc R U . . .
C14 C 0.4662(3) 0.1998(4) 0.22434(17) 0.0634(15) Uani 1 1 d D . . . .
C15 C 0.5526(4) 0.3115(4) 0.2421(2) 0.0779(17) Uani 1 1 d . . . . .
H15A H 0.5434 0.3651 0.2764 0.093 Uiso 1 1 calc R U . . .
C16 C 0.6494(5) 0.3395(4) 0.2083(2) 0.0819(19) Uani 1 1 d . . . . .
H16A H 0.7000 0.4165 0.2183 0.098 Uiso 1 1 calc R U . . .
S2 S 0.33465(17) 0.27075(16) 0.31859(8) 0.0946(6) Uani 0.8 1 d D . P C 1
C17 C 0.3572(4) 0.1487(5) 0.2593(2) 0.0820(15) Uani 0.8 1 d D . P C 1
H17A H 0.3851 0.0911 0.2782 0.098 Uiso 0.8 1 calc R U P C 1
H17B H 0.2728 0.1113 0.2316 0.098 Uiso 0.8 1 calc R U P C 1
C17' C 0.2931(10) 0.2618(7) 0.3096(3) 0.0946(6) Uani 0.2 1 d D . P C 2
H17C H 0.3817 0.3069 0.3314 0.114 Uiso 0.2 1 calc R U P C 2
H17D H 0.2449 0.3145 0.2960 0.114 Uiso 0.2 1 calc R U P C 2
S2' S 0.3108(4) 0.1509(5) 0.2432(2) 0.0820(15) Uani 0.2 1 d D . P C 2
C18 C 0.2134(4) 0.1979(4) 0.35240(17) 0.0684(17) Uani 1 1 d D . . . .
C19 C 0.1414(6) 0.0827(5) 0.3318(3) 0.108(3) Uani 1 1 d . . . . .
H19A H 0.1556 0.0353 0.2963 0.129 Uiso 1 1 calc R U . . .
C20 C 0.0489(6) 0.0420(6) 0.3659(3) 0.118(2) Uani 1 1 d . . . . .
H20A H -0.0019 -0.0345 0.3507 0.142 Uiso 1 1 calc R U . . .
C21 C 0.0970(5) 0.2114(4) 0.4400(2) 0.0965(19) Uani 1 1 d . . . . .
H21A H 0.0882 0.2548 0.4778 0.116 Uiso 1 1 calc R U . . .
C22 C 0.1842(6) 0.2615(5) 0.4071(3) 0.109(2) Uani 1 1 d . . . . .
H22A H 0.2266 0.3404 0.4208 0.130 Uiso 1 1 calc R U . . .
C23 C 0.3863(6) 0.1495(6) 0.5158(3) 0.132(3) Uani 1 1 d . . . . .
H23A H 0.3698 0.1962 0.5510 0.158 Uiso 1 1 calc R U . . .
C24 C 0.4930(6) 0.1879(7) 0.4930(3) 0.136(3) Uani 1 1 d . . . . .
H24A H 0.5540 0.2572 0.5143 0.163 Uiso 1 1 calc R U . . .
C25 C 0.5187(4) 0.1307(5) 0.4391(2) 0.092(2) Uani 1 1 d D . . . .
C26 C 0.4315(6) 0.0186(6) 0.4112(2) 0.114(2) Uani 1 1 d . . . . .
H26A H 0.4478 -0.0273 0.3757 0.137 Uiso 1 1 calc R U . . .
C27 C 0.3202(6) -0.0200(6) 0.4391(3) 0.121(3) Uani 1 1 d . . . . .
H27A H 0.2610 -0.0922 0.4211 0.146 Uiso 1 1 calc R U . . .
C29 C 0.78200(19) 0.1662(2) 0.31548(10) 0.093(2) Uani 1 1 d DG . . . .
C30 C 0.8479(3) 0.2832(2) 0.33816(14) 0.101(2) Uani 1 1 d G . . A .
H30A H 0.8285 0.3250 0.3741 0.121 Uiso 1 1 calc R U . . .
C31 C 0.9427(3) 0.3376(3) 0.3071(2) 0.113(2) Uani 1 1 d G . . A .
H31A H 0.9867 0.4159 0.3223 0.136 Uiso 1 1 calc R U . . .
N6 N 0.9716(3) 0.2750(4) 0.25339(19) 0.0848(15) Uani 1 1 d G . . A .
C32 C 0.9058(4) 0.1580(4) 0.23071(14) 0.119(3) Uani 1 1 d G . . A .
H32A H 0.9251 0.1161 0.1948 0.143 Uiso 1 1 calc R U . . .
C33 C 0.8110(3) 0.1036(3) 0.26176(11) 0.131(3) Uani 1 1 d G . . A .
H33A H 0.7669 0.0253 0.2466 0.158 Uiso 1 1 calc R U . . .
C34 C 0.9894(5) 0.5916(4) 0.2320(2) 0.096(2) Uani 1 1 d D . . . .
C35 C 0.9618(5) 0.7053(4) 0.2738(2) 0.087(2) Uani 1 1 d D . . . .
C36 C 0.8779(5) 0.6663(4) 0.3170(2) 0.099(2) Uani 1 1 d D . . . .
H36A H 0.9181 0.6148 0.3362 0.119 Uiso 1 1 calc R U . . .
H36B H 0.7894 0.6219 0.2949 0.119 Uiso 1 1 calc R U . . .
C37 C 0.8599(6) 0.7712(5) 0.3692(2) 0.109(2) Uani 1 1 d D . . . .
C38 C 0.9102(6) 0.7710(5) 0.2379(2) 0.123(3) Uani 1 1 d D . . . .
H38A H 0.8853 0.8336 0.2650 0.148 Uiso 1 1 calc R U . . .
H38B H 0.8277 0.7217 0.2121 0.148 Uiso 1 1 calc R U . . .
C39 C 1.0072(4) 0.8274(5) 0.1947(2) 0.146(3) Uani 1 1 d D U . . .
O1W O 1.1356(9) 0.7057(11) 0.4457(4) 0.483(6) Uani 1 1 d . . . . .
O2W O 1.2861(7) 0.6323(10) 0.3460(4) 0.362(6) Uani 1 1 d . . . . .
O3W O 1.9246(15) 0.9634(11) -0.1068(5) 0.113(5) Uani 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N6 2.143(2) . ?
Ag1 N1 2.196(2) 2_865 ?
Ag1 O1 2.421(5) . ?
Ag1 Ag2 3.2169(15) . ?
Ag2 N2 2.118(2) . ?
Ag2 N3 2.164(4) . ?
Ag2 O2 2.542(4) . ?
Ag3 N4 2.133(4) . ?
Ag3 N5 2.159(4) 2_556 ?
Ag3 Ag3 3.1350(15) 2_556 ?
S3 C29 1.763(4) . ?
S3 C28 1.837(7) . ?
C28 C25 1.550(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28' C29 1.546(8) . ?
C28' S3' 1.847(8) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
S3' C25 1.736(6) . ?
O1 C34 1.280(7) . ?
O2 C34 1.272(5) . ?
O3 C35 1.390(6) . ?
O3 H3 0.8200 . ?
O4 C37 1.208(7) . ?
O5 C37 1.208(8) . ?
O6 C39 1.181(8) . ?
O7 C39 1.225(7) . ?
N3 C16 1.340(6) . ?
N3 C12 1.347(5) . ?
N4 C21 1.347(6) . ?
N4 C20 1.370(7) . ?
N5 C27 1.336(7) . ?
N5 C23 1.377(7) . ?
N5 Ag3 2.159(4) 2_556 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
N1 Ag1 2.196(2) 2_865 ?
C1 C2 1.3900 . ?
C1 H1A 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9300 . ?
C3 C4 1.3900 . ?
C3 C6' 1.576(9) . ?
C3 S1 1.996(3) . ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
S1 C6 1.837(6) . ?
C6 C7 1.562(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6' S1' 1.841(9) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
S1' C7 1.735(8) . ?
C7 C8 1.3900 . ?
C7 C11 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9300 . ?
C9 N2 1.3900 . ?
C9 H9A 0.9300 . ?
N2 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.311(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.407(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.396(6) . ?
C14 C17 1.532(6) . ?
C14 S2' 1.706(6) . ?
C15 C16 1.344(7) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
S2 C18 1.707(4) . ?
S2 C17 1.852(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17' C18 1.552(9) . ?
C17' S2' 1.850(9) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18 C19 1.384(6) . ?
C18 C22 1.413(7) . ?
C19 C20 1.359(9) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.348(8) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.296(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.354(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.426(7) . ?
C26 C27 1.402(8) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C29 C30 1.3900 . ?
C29 C33 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9300 . ?
C31 N6 1.3900 . ?
C31 H31A 0.9300 . ?
N6 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.600(7) . ?
C35 C38 1.396(8) . ?
C35 C36 1.453(7) . ?
C36 C37 1.603(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 C39 1.614(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ag1 N1 159.46(14) . 2_865 ?
N6 Ag1 O1 98.72(17) . . ?
N1 Ag1 O1 100.52(13) 2_865 . ?
N6 Ag1 Ag2 79.34(12) . . ?
N1 Ag1 Ag2 109.41(7) 2_865 . ?
O1 Ag1 Ag2 84.95(11) . . ?
N2 Ag2 N3 170.59(15) . . ?
N2 Ag2 O2 97.16(16) . . ?
N3 Ag2 O2 92.22(14) . . ?
N2 Ag2 Ag1 76.16(11) . . ?
N3 Ag2 Ag1 106.14(10) . . ?
O2 Ag2 Ag1 72.99(11) . . ?
N4 Ag3 N5 165.58(17) . 2_556 ?
N4 Ag3 Ag3 78.95(11) . 2_556 ?
N5 Ag3 Ag3 106.40(11) 2_556 2_556 ?
C29 S3 C28 102.8(3) . . ?
C25 C28 S3 104.5(4) . . ?
C25 C28 H28A 110.8 . . ?
S3 C28 H28A 110.8 . . ?
C25 C28 H28B 110.8 . . ?
S3 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C29 C28' S3' 102.4(4) . . ?
C29 C28' H28C 111.3 . . ?
S3' C28' H28C 111.3 . . ?
C29 C28' H28D 111.3 . . ?
S3' C28' H28D 111.3 . . ?
H28C C28' H28D 109.2 . . ?
C25 S3' C28' 103.5(4) . . ?
C34 O1 Ag1 121.7(3) . . ?
C34 O2 Ag2 133.4(4) . . ?
C35 O3 H3 109.5 . . ?
C16 N3 C12 115.4(4) . . ?
C16 N3 Ag2 118.1(3) . . ?
C12 N3 Ag2 126.4(3) . . ?
C21 N4 C20 114.3(4) . . ?
C21 N4 Ag3 128.7(3) . . ?
C20 N4 Ag3 117.0(3) . . ?
C27 N5 C23 116.8(5) . . ?
C27 N5 Ag3 125.8(3) . 2_556 ?
C23 N5 Ag3 117.4(4) . 2_556 ?
C1 N1 C5 120.0 . . ?
C1 N1 Ag1 122.50(13) . 2_865 ?
C5 N1 Ag1 117.48(13) . 2_865 ?
N1 C1 C2 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6' 138.0(4) . . ?
C4 C3 C6' 101.8(4) . . ?
C2 C3 S1 133.3(3) . . ?
C4 C3 S1 106.7(3) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N1 C5 H5A 120.0 . . ?
C6 S1 C3 92.2(3) . . ?
C7 C6 S1 89.0(3) . . ?
C7 C6 H6A 113.8 . . ?
S1 C6 H6A 113.8 . . ?
C7 C6 H6B 113.8 . . ?
S1 C6 H6B 113.8 . . ?
H6A C6 H6B 111.0 . . ?
C3 C6' S1' 95.4(5) . . ?
C3 C6' H6'A 112.7 . . ?
S1' C6' H6'A 112.7 . . ?
C3 C6' H6'B 112.7 . . ?
S1' C6' H6'B 112.7 . . ?
H6'A C6' H6'B 110.2 . . ?
C7 S1' C6' 102.1(5) . . ?
C8 C7 C11 120.0 . . ?
C8 C7 C6 98.0(3) . . ?
C11 C7 C6 141.9(2) . . ?
C8 C7 S1' 103.4(2) . . ?
C11 C7 S1' 136.5(2) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
N2 C9 C8 120.0 . . ?
N2 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 N2 C9 120.0 . . ?
C10 N2 Ag2 117.28(19) . . ?
C9 N2 Ag2 122.51(19) . . ?
N2 C10 C11 120.0 . . ?
N2 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C7 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C7 C11 H11A 120.0 . . ?
C13 C12 N3 122.6(5) . . ?
C13 C12 H12A 118.7 . . ?
N3 C12 H12A 118.7 . . ?
C12 C13 C14 122.6(4) . . ?
C12 C13 H13A 118.7 . . ?
C14 C13 H13A 118.7 . . ?
C15 C14 C13 115.0(4) . . ?
C15 C14 C17 126.0(4) . . ?
C13 C14 C17 118.4(4) . . ?
C15 C14 S2' 128.9(4) . . ?
C13 C14 S2' 114.6(3) . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
N3 C16 C15 125.8(4) . . ?
N3 C16 H16A 117.1 . . ?
C15 C16 H16A 117.1 . . ?
C18 S2 C17 100.5(2) . . ?
C14 C17 S2 107.3(3) . . ?
C14 C17 H17A 110.3 . . ?
S2 C17 H17A 110.3 . . ?
C14 C17 H17B 110.3 . . ?
S2 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
C18 C17' S2' 108.1(5) . . ?
C18 C17' H17C 110.1 . . ?
S2' C17' H17C 110.1 . . ?
C18 C17' H17D 110.1 . . ?
S2' C17' H17D 110.1 . . ?
H17C C17' H17D 108.4 . . ?
C14 S2' C17' 106.8(4) . . ?
C19 C18 C22 116.8(4) . . ?
C19 C18 C17' 120.8(4) . . ?
C22 C18 C17' 120.6(5) . . ?
C19 C18 S2 126.5(4) . . ?
C22 C18 S2 116.7(3) . . ?
C20 C19 C18 116.9(5) . . ?
C20 C19 H19A 121.6 . . ?
C18 C19 H19A 121.6 . . ?
C19 C20 N4 127.4(5) . . ?
C19 C20 H20A 116.3 . . ?
N4 C20 H20A 116.3 . . ?
N4 C21 C22 122.2(4) . . ?
N4 C21 H21A 118.9 . . ?
C22 C21 H21A 118.9 . . ?
C21 C22 C18 122.1(4) . . ?
C21 C22 H22A 119.0 . . ?
C18 C22 H22A 119.0 . . ?
C24 C23 N5 123.5(6) . . ?
C24 C23 H23A 118.3 . . ?
N5 C23 H23A 118.3 . . ?
C23 C24 C25 122.3(6) . . ?
C23 C24 H24A 118.9 . . ?
C25 C24 H24A 118.9 . . ?
C24 C25 C26 117.2(5) . . ?
C24 C25 C28 116.0(4) . . ?
C26 C25 C28 125.6(5) . . ?
C24 C25 S3' 116.9(4) . . ?
C26 C25 S3' 125.1(4) . . ?
C27 C26 C25 117.6(5) . . ?
C27 C26 H26A 121.2 . . ?
C25 C26 H26A 121.2 . . ?
N5 C27 C26 122.4(5) . . ?
N5 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C30 C29 C33 120.0 . . ?
C30 C29 C28' 119.7(5) . . ?
C33 C29 C28' 116.4(4) . . ?
C30 C29 S3 126.87(15) . . ?
C33 C29 S3 113.12(15) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 N6 120.0 . . ?
C30 C31 H31A 120.0 . . ?
N6 C31 H31A 120.0 . . ?
C31 N6 C32 120.0 . . ?
C31 N6 Ag1 118.0(2) . . ?
C32 N6 Ag1 122.0(2) . . ?
C33 C32 N6 120.0 . . ?
C33 C32 H32A 120.0 . . ?
N6 C32 H32A 120.0 . . ?
C32 C33 C29 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C29 C33 H33A 120.0 . . ?
O2 C34 O1 125.5(5) . . ?
O2 C34 C35 115.0(4) . . ?
O1 C34 C35 119.4(4) . . ?
O3 C35 C38 106.1(4) . . ?
O3 C35 C36 108.1(4) . . ?
C38 C35 C36 115.8(5) . . ?
O3 C35 C34 108.9(4) . . ?
C38 C35 C34 111.0(4) . . ?
C36 C35 C34 106.9(4) . . ?
C35 C36 C37 113.2(4) . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.8 . . ?
O5 C37 O4 126.1(6) . . ?
O5 C37 C36 118.0(5) . . ?
O4 C37 C36 115.9(6) . . ?
C35 C38 C39 117.2(5) . . ?
C35 C38 H38A 108.0 . . ?
C39 C38 H38A 108.0 . . ?
C35 C38 H38B 108.0 . . ?
C39 C38 H38B 108.0 . . ?
H38A C38 H38B 107.2 . . ?
O6 C39 O7 132.8(7) . . ?
O6 C39 C38 117.5(6) . . ?
O7 C39 C38 109.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 S3_a C28_a C25 159.7(4) . . . . ?
C29 C28' S3' C25 -176.9(6) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Ag1 N1 C1 C2 178.15(13) 2_865 . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6' -173.6(6) . . . . ?
C1 C2 C3 S1 -178.6(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6' C3 C4 C5 175.6(4) . . . . ?
S1 C3 C4 C5 178.9(2) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Ag1 N1 C5 C4 -178.24(13) 2_865 . . . ?
C3 S1 C6 C7 175.0(3) . . . . ?
C2 C3 C6' S1' -3.5(8) . . . . ?
C4 C3 C6' S1' -177.8(4) . . . . ?
S1 C3 C6' S1' 35(3) . . . . ?
C3 C6' S1' C7 179.2(5) . . . . ?
S1 C6 C7 C8 177.5(2) . . . . ?
S1 C6 C7 C11 -6.8(7) . . . . ?
S1 C6 C7 S1' -10(4) . . . . ?
C6' S1' C7 C8 -179.0(4) . . . . ?
C6' S1' C7 C11 -3.8(7) . . . . ?
C6' S1' C7 C6 174(5) . . . . ?
C11 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C9 176.9(3) . . . . ?
S1' C7 C8 C9 176.2(3) . . . . ?
C7 C8 C9 N2 0.0 . . . . ?
C8 C9 N2 C10 0.0 . . . . ?
C8 C9 N2 Ag2 174.6(2) . . . . ?
C9 N2 C10 C11 0.0 . . . . ?
Ag2 N2 C10 C11 -174.90(19) . . . . ?
N2 C10 C11 C7 0.0 . . . . ?
C8 C7 C11 C10 0.0 . . . . ?
C6 C7 C11 C10 -175.0(5) . . . . ?
S1' C7 C11 C10 -174.6(5) . . . . ?
C16 N3 C12 C13 -1.5(8) . . . . ?
Ag2 N3 C12 C13 -177.9(4) . . . . ?
N3 C12 C13 C14 0.6(9) . . . . ?
C12 C13 C14 C15 -2.1(8) . . . . ?
C12 C13 C14 C17 -173.4(5) . . . . ?
C12 C13 C14 S2' 165.1(5) . . . . ?
C13 C14 C15 C16 4.7(7) . . . . ?
C17 C14 C15 C16 175.2(5) . . . . ?
S2' C14 C15 C16 -160.3(5) . . . . ?
C12 N3 C16 C15 4.6(8) . . . . ?
Ag2 N3 C16 C15 -178.7(4) . . . . ?
C14 C15 C16 N3 -6.4(8) . . . . ?
C15 C14 C17 S2 12.6(6) . . . . ?
C13 C14 C17 S2 -177.1(4) . . . . ?
S2' C14 C17 S2 -93.3(9) . . . . ?
C18 S2 C17 C14 -179.4(3) . . . . ?
C15 C14 S2' C17' -15.6(7) . . . . ?
C13 C14 S2' C17' 179.3(5) . . . . ?
C17 C14 S2' C17' 73.5(8) . . . . ?
C18 C17' S2' C14 -144.0(5) . . . . ?
S2' C17' C18 C19 -15.7(9) . . . . ?
S2' C17' C18 C22 -179.7(5) . . . . ?
S2' C17' C18 S2 102.1(16) . . . . ?
C17 S2 C18 C19 -9.1(5) . . . . ?
C17 S2 C18 C22 170.5(4) . . . . ?
C17 S2 C18 C17' -80.1(13) . . . . ?
C22 C18 C19 C20 0.4(8) . . . . ?
C17' C18 C19 C20 -164.2(7) . . . . ?
S2 C18 C19 C20 -179.9(5) . . . . ?
C18 C19 C20 N4 -2.8(10) . . . . ?
C21 N4 C20 C19 0.6(9) . . . . ?
Ag3 N4 C20 C19 -179.9(6) . . . . ?
C20 N4 C21 C22 4.2(8) . . . . ?
Ag3 N4 C21 C22 -175.2(4) . . . . ?
N4 C21 C22 C18 -6.7(9) . . . . ?
C19 C18 C22 C21 4.1(8) . . . . ?
C17' C18 C22 C21 168.8(6) . . . . ?
S2 C18 C22 C21 -175.6(5) . . . . ?
C27 N5 C23 C24 -2.2(10) . . . . ?
Ag3 N5 C23 C24 176.5(6) 2_556 . . . ?
N5 C23 C24 C25 6.0(12) . . . . ?
C23 C24 C25 C26 -7.0(11) . . . . ?
C23 C24 C25 C28 -175.4(7) . . . . ?
C23 C24 C25 S3' -177.3(7) . . . . ?
S3 C28 C25 C24 177.2(5) . . . . ?
S3 C28 C25 C26 9.9(8) . . . . ?
S3 C28 C25 S3' -64(10) . . . . ?
C28' S3' C25 C24 -163.4(7) . . . . ?
C28' S3' C25 C26 27.2(8) . . . . ?
C28' S3' C25 C28 134(11) . . . . ?
C24 C25 C26 C27 4.7(9) . . . . ?
C28 C25 C26 C27 171.8(6) . . . . ?
S3' C25 C26 C27 174.1(5) . . . . ?
C23 N5 C27 C26 0.1(9) . . . . ?
Ag3 N5 C27 C26 -178.6(5) 2_556 . . . ?
C25 C26 C27 N5 -1.5(10) . . . . ?
S3' C28' C29 C30 -41.2(8) . . . . ?
S3' C28' C29 C33 161.0(4) . . . . ?
S3' C28' C29 S3 74.9(7) . . . . ?
C28 S3 C29 C30 -3.6(3) . . . . ?
C28 S3 C29 C33 175.4(3) . . . . ?
C28 S3 C29 C28' -80.9(9) . . . . ?
C33 C29 C30 C31 0.0 . . . . ?
C28' C29 C30 C31 -157.0(4) . . . . ?
S3 C29 C30 C31 178.89(19) . . . . ?
C29 C30 C31 N6 0.0 . . . . ?
C30 C31 N6 C32 0.0 . . . . ?
C30 C31 N6 Ag1 179.7(2) . . . . ?
C31 N6 C32 C33 0.0 . . . . ?
Ag1 N6 C32 C33 -179.7(2) . . . . ?
N6 C32 C33 C29 0.0 . . . . ?
C30 C29 C33 C32 0.0 . . . . ?
C28' C29 C33 C32 157.7(5) . . . . ?
S3 C29 C33 C32 -179.03(16) . . . . ?
Ag2 O2 C34 O1 8.6(9) . . . . ?
Ag2 O2 C34 C35 -167.3(3) . . . . ?
Ag1 O1 C34 O2 -15.3(8) . . . . ?
Ag1 O1 C34 C35 160.4(3) . . . . ?
O2 C34 C35 O3 -162.1(5) . . . . ?
O1 C34 C35 O3 21.7(7) . . . . ?
O2 C34 C35 C38 -45.8(6) . . . . ?
O1 C34 C35 C38 138.1(5) . . . . ?
O2 C34 C35 C36 81.3(6) . . . . ?
O1 C34 C35 C36 -94.8(6) . . . . ?
O3 C35 C36 C37 53.9(6) . . . . ?
C38 C35 C36 C37 -64.8(6) . . . . ?
C34 C35 C36 C37 171.0(4) . . . . ?
C35 C36 C37 O5 80.1(7) . . . . ?
C35 C36 C37 O4 -99.1(6) . . . . ?
O3 C35 C38 C39 53.8(6) . . . . ?
C36 C35 C38 C39 173.6(4) . . . . ?
C34 C35 C38 C39 -64.3(5) . . . . ?
C35 C38 C39 O6 174.3(5) . . . . ?
C35 C38 C39 O7 -5.2(7) . . . . ?

_refine_diff_density_max         1.301
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.185

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1018763'
