# Electronic Supplementary Material (ESI) for ChemComm.
# 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
#  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_4

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 Cl2 N3 Pd'
_chemical_formula_sum            'C15 H13 Cl2 N3 Pd'
_chemical_formula_weight         412.58

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.1220(5)
_cell_length_b                   6.9090(3)
_cell_length_c                   10.9590(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 103.632(2)
_cell_angle_gamma                90.000(5)
_cell_volume                     744.80(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    3809
_cell_measurement_theta_min      2.465
_cell_measurement_theta_max      23.347

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.599
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12709
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.133
_diffrn_reflns_theta_max         25.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1492
_reflns_number_gt                1312
_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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-2013 (Sheldrick)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick)'
_computing_molecular_graphics    'WINGX v2013.3 (Farrugia)'
_computing_publication_material  'WINGX v2013.3 (Farrugia)'



_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)+(0.0494P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1492
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.007
_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
Pd1 Pd 1.09250(3) 0.2500 0.51644(3) 0.03536(13) Uani 1 2 d S T P . .
Cl1 Cl 1.32469(10) 0.2500 0.50318(11) 0.0600(3) Uani 1 2 d S T P . .
Cl2 Cl 1.15744(11) 0.2500 0.73209(10) 0.0560(3) Uani 1 2 d S T P . .
N1 N 1.0222(3) 0.2500 0.3212(3) 0.0360(7) Uani 1 2 d S T P . .
N2 N 0.7999(3) 0.2500 0.5751(3) 0.0379(7) Uani 1 2 d S T P . .
N3 N 0.6827(3) 0.2500 0.3828(3) 0.0391(7) Uani 1 2 d S T P . .
C1 C 1.0991(4) 0.2500 0.2380(4) 0.0522(11) Uani 1 2 d S T P . .
C2 C 1.0446(4) 0.2500 0.1103(4) 0.0611(12) Uani 1 2 d S T P . .
H2 H 1.1008 0.2500 0.0543 0.073 Uiso 1 2 calc R U P . .
C3 C 0.9066(4) 0.2500 0.0677(4) 0.0588(12) Uani 1 2 d S T P . .
H3 H 0.8677 0.2500 -0.0182 0.071 Uiso 1 2 calc R U P . .
C4 C 0.8258(4) 0.2500 0.1512(4) 0.0467(10) Uani 1 2 d S T P . .
H4 H 0.7317 0.2500 0.1227 0.056 Uiso 1 2 calc R U P . .
C5 C 0.8853(4) 0.2500 0.2794(3) 0.0350(8) Uani 1 2 d S T P . .
C6 C 0.8193(3) 0.2500 0.3815(3) 0.0327(8) Uani 1 2 d S T P . .
C7 C 0.8947(3) 0.2500 0.5025(3) 0.0347(8) Uani 1 2 d S T P . .
C8 C 0.6748(4) 0.2500 0.5009(4) 0.0428(9) Uani 1 2 d S T P . .
H8 H 0.5946 0.2500 0.5284 0.051 Uiso 1 2 calc R U P . .
C9 C 0.8240(5) 0.2500 0.7126(4) 0.0540(11) Uani 1 2 d S T P . .
H9A H 0.7495 0.3125 0.7369 0.081 Uiso 0.5 1 calc R U P . .
H9B H 0.9067 0.3184 0.7480 0.081 Uiso 0.5 1 calc R U P . .
H9C H 0.8316 0.1190 0.7427 0.081 Uiso 0.5 1 calc R U P . .
C10 C 0.5690(4) 0.2500 0.2748(4) 0.0447(10) Uani 1 2 d S T P . .
C11 C 0.5204(3) 0.0759(5) 0.2240(3) 0.0645(9) Uani 1 1 d . . . . .
H11 H 0.5538 -0.0403 0.2619 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4185(3) 0.0794(7) 0.1129(3) 0.0873(14) Uani 1 1 d . . . . .
H12 H 0.3829 -0.0364 0.0760 0.105 Uiso 1 1 calc R U . . .
C13 C 0.3710(5) 0.2500 0.0583(5) 0.092(2) Uani 1 2 d S T P . .
H13 H 0.3053 0.2500 -0.0170 0.111 Uiso 1 2 calc R U P . .
H1 H 1.190(4) 0.2500 0.264(4) 0.041(11) Uiso 1 2 d S . 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
Pd1 C7 1.972(3) . ?
Pd1 N1 2.089(3) . ?
Pd1 Cl2 2.2990(11) . ?
Pd1 Cl1 2.3887(11) . ?
N1 C1 1.331(5) . ?
N1 C5 1.353(5) . ?
N2 C8 1.334(5) . ?
N2 C7 1.383(5) . ?
N2 C9 1.468(5) . ?
N3 C8 1.316(5) . ?
N3 C6 1.387(5) . ?
N3 C10 1.444(5) . ?
C1 C2 1.378(6) . ?
C2 C3 1.365(6) . ?
C3 C4 1.363(6) . ?
C4 C5 1.392(5) . ?
C5 C6 1.433(5) . ?
C6 C7 1.365(5) . ?
C10 C11 1.367(4) 4_565 ?
C10 C11 1.367(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.358(5) . ?
C13 C12 1.358(5) 4_565 ?

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
C7 Pd1 N1 80.00(13) . . ?
C7 Pd1 Cl2 96.80(10) . . ?
N1 Pd1 Cl2 176.80(8) . . ?
C7 Pd1 Cl1 172.31(10) . . ?
N1 Pd1 Cl1 92.31(9) . . ?
Cl2 Pd1 Cl1 90.89(4) . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Pd1 126.1(3) . . ?
C5 N1 Pd1 114.9(2) . . ?
C8 N2 C7 109.7(3) . . ?
C8 N2 C9 122.0(3) . . ?
C7 N2 C9 128.3(3) . . ?
C8 N3 C6 107.6(3) . . ?
C8 N3 C10 125.8(3) . . ?
C6 N3 C10 126.6(3) . . ?
N1 C1 C2 122.5(4) . . ?
C3 C2 C1 118.7(4) . . ?
C4 C3 C2 119.8(4) . . ?
C3 C4 C5 119.5(4) . . ?
N1 C5 C4 120.5(3) . . ?
N1 C5 C6 111.3(3) . . ?
C4 C5 C6 128.2(3) . . ?
C7 C6 N3 108.7(3) . . ?
C7 C6 C5 120.2(3) . . ?
N3 C6 C5 131.1(3) . . ?
C6 C7 N2 104.7(3) . . ?
C6 C7 Pd1 113.6(3) . . ?
N2 C7 Pd1 141.7(3) . . ?
N3 C8 N2 109.3(3) . . ?
C11 C10 C11 123.2(4) 4_565 . ?
C11 C10 N3 118.32(19) 4_565 . ?
C11 C10 N3 118.32(19) . . ?
C10 C11 C12 117.4(4) . . ?
C13 C12 C11 120.7(4) . . ?
C12 C13 C12 120.5(5) 4_565 . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1024932'
#######################################################################
#
#                 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_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Ag N3 O3 S'
_chemical_formula_sum            'C16 H16 Ag N3 O3 S'
_chemical_formula_weight         438.25

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   20.793(7)
_cell_length_b                   11.193(3)
_cell_length_c                   14.632(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.944(8)
_cell_angle_gamma                90.00
_cell_volume                     3400.8(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    589
_cell_measurement_theta_min      2.464
_cell_measurement_theta_max      15.709

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      230(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  'CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10249
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2996
_reflns_number_gt                1617
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0289P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2996
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_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 0.5000 0.13718(6) 0.2500 0.0480(3) Uani 1 2 d S . .
Ag2 Ag 0.7500 0.2500 0.0000 0.0688(3) Uani 1 2 d S . .
S1 S 0.84662(9) -0.01663(16) 0.12478(12) 0.0501(5) Uani 1 1 d . . .
N1 N 0.5848(2) 0.0643(5) 0.0873(3) 0.0392(13) Uani 1 1 d . . .
N2 N 0.5644(2) 0.2520(4) 0.0861(4) 0.0423(14) Uani 1 1 d . . .
N3 N 0.7074(3) 0.1017(5) -0.0788(4) 0.0478(15) Uani 1 1 d . . .
O1 O 0.7947(2) 0.0698(4) 0.1211(3) 0.0694(15) Uani 1 1 d . . .
O2 O 0.8480(2) -0.0913(4) 0.2057(3) 0.0661(14) Uani 1 1 d . . .
O3 O 0.9081(2) 0.0365(4) 0.1089(4) 0.0781(16) Uani 1 1 d . . .
C1 C 0.6041(3) 0.2321(6) 0.0164(5) 0.0459(18) Uani 1 1 d . . .
H1 H 0.6190 0.2892 -0.0236 0.055 Uiso 1 1 calc R . .
C2 C 0.6179(3) 0.1137(5) 0.0160(4) 0.0374(16) Uani 1 1 d . . .
C3 C 0.5519(3) 0.1501(6) 0.1323(4) 0.0410(16) Uani 1 1 d . . .
C4 C 0.5393(3) 0.3700(5) 0.1112(5) 0.063(2) Uani 1 1 d . . .
H4A H 0.4965 0.3613 0.1319 0.094 Uiso 1 1 calc R . .
H4B H 0.5385 0.4216 0.0587 0.094 Uiso 1 1 calc R . .
H4C H 0.5667 0.4039 0.1593 0.094 Uiso 1 1 calc R . .
C5 C 0.6539(3) 0.0479(6) -0.0516(4) 0.0400(16) Uani 1 1 d . . .
C6 C 0.6326(3) -0.0592(6) -0.0889(5) 0.0523(19) Uani 1 1 d . . .
H6 H 0.5961 -0.0960 -0.0681 0.063 Uiso 1 1 calc R . .
C7 C 0.6662(4) -0.1108(6) -0.1571(5) 0.060(2) Uani 1 1 d . . .
H7 H 0.6531 -0.1838 -0.1820 0.072 Uiso 1 1 calc R . .
C8 C 0.7187(4) -0.0541(7) -0.1877(5) 0.063(2) Uani 1 1 d . . .
H8 H 0.7412 -0.0863 -0.2352 0.076 Uiso 1 1 calc R . .
C9 C 0.7379(3) 0.0511(7) -0.1475(5) 0.056(2) Uani 1 1 d . . .
H9 H 0.7738 0.0895 -0.1689 0.068 Uiso 1 1 calc R . .
C10 C 0.5889(3) -0.0591(5) 0.1174(4) 0.0377(16) Uani 1 1 d . . .
C11 C 0.5336(3) -0.1258(6) 0.1179(4) 0.0524(19) Uani 1 1 d . . .
H11 H 0.4942 -0.0926 0.0985 0.063 Uiso 1 1 calc R . .
C12 C 0.5372(4) -0.2436(6) 0.1476(5) 0.064(2) Uani 1 1 d . . .
H12 H 0.5005 -0.2913 0.1466 0.077 Uiso 1 1 calc R . .
C13 C 0.5952(5) -0.2882(7) 0.1782(5) 0.077(3) Uani 1 1 d . . .
H13 H 0.5975 -0.3662 0.2001 0.092 Uiso 1 1 calc R . .
C14 C 0.6497(4) -0.2219(7) 0.1778(5) 0.069(2) Uani 1 1 d . . .
H14 H 0.6888 -0.2546 0.1991 0.082 Uiso 1 1 calc R . .
C15 C 0.6474(3) -0.1057(6) 0.1457(4) 0.0496(19) Uani 1 1 d . . .
H15 H 0.6847 -0.0602 0.1434 0.060 Uiso 1 1 calc R . .
C16 C 0.8290(4) -0.1131(6) 0.0311(5) 0.085(3) Uani 1 1 d . . .
H16A H 0.7892 -0.1541 0.0400 0.128 Uiso 1 1 calc R . .
H16B H 0.8631 -0.1704 0.0269 0.128 Uiso 1 1 calc R . .
H16C H 0.8250 -0.0673 -0.0243 0.128 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 C3 2.084(7) 2_655 ?
Ag1 C3 2.084(7) . ?
Ag2 N3 2.183(5) . ?
Ag2 N3 2.183(5) 7_655 ?
S1 O3 1.440(5) . ?
S1 O2 1.448(4) . ?
S1 O1 1.448(4) . ?
S1 C16 1.768(6) . ?
N1 C3 1.367(7) . ?
N1 C2 1.392(7) . ?
N1 C10 1.452(7) . ?
N2 C3 1.357(7) . ?
N2 C1 1.363(7) . ?
N2 C4 1.473(7) . ?
N3 C9 1.341(8) . ?
N3 C5 1.344(7) . ?
C1 C2 1.356(7) . ?
C2 C5 1.468(8) . ?
C5 C6 1.381(8) . ?
C6 C7 1.374(9) . ?
C7 C8 1.359(9) . ?
C8 C9 1.366(9) . ?
C10 C15 1.367(8) . ?
C10 C11 1.371(8) . ?
C11 C12 1.390(8) . ?
C12 C13 1.360(10) . ?
C13 C14 1.356(10) . ?
C14 C15 1.382(8) . ?

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
C3 Ag1 C3 172.0(4) 2_655 . ?
N3 Ag2 N3 180.0(4) . 7_655 ?
O3 S1 O2 112.9(3) . . ?
O3 S1 O1 112.6(3) . . ?
O2 S1 O1 113.6(3) . . ?
O3 S1 C16 106.1(4) . . ?
O2 S1 C16 106.0(3) . . ?
O1 S1 C16 104.7(3) . . ?
C3 N1 C2 111.2(5) . . ?
C3 N1 C10 123.0(6) . . ?
C2 N1 C10 125.6(5) . . ?
C3 N2 C1 112.0(5) . . ?
C3 N2 C4 123.4(6) . . ?
C1 N2 C4 124.6(5) . . ?
C9 N3 C5 117.6(6) . . ?
C9 N3 Ag2 121.5(5) . . ?
C5 N3 Ag2 120.3(5) . . ?
C2 C1 N2 107.4(6) . . ?
C1 C2 N1 105.8(6) . . ?
C1 C2 C5 127.4(6) . . ?
N1 C2 C5 126.5(6) . . ?
N2 C3 N1 103.7(6) . . ?
N2 C3 Ag1 126.2(5) . . ?
N1 C3 Ag1 130.0(5) . . ?
N3 C5 C6 121.6(6) . . ?
N3 C5 C2 115.7(6) . . ?
C6 C5 C2 122.5(6) . . ?
C7 C6 C5 119.2(7) . . ?
C8 C7 C6 119.4(8) . . ?
C7 C8 C9 118.8(8) . . ?
N3 C9 C8 123.2(7) . . ?
C15 C10 C11 121.6(6) . . ?
C15 C10 N1 119.5(6) . . ?
C11 C10 N1 118.9(6) . . ?
C10 C11 C12 119.1(7) . . ?
C13 C12 C11 118.9(7) . . ?
C14 C13 C12 121.7(8) . . ?
C13 C14 C15 120.1(7) . . ?
C10 C15 C14 118.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 1024933'
