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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1494083'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_audit_creation_date             2016-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            'C11 H14 Ag2 I3 N S2'
_chemical_name_systematic        
;
 'C11 H14 Ag2 I3 N S2' 
;
_chemical_formula_moiety         'Ag2 I3, C11 H14 N S2'
_chemical_formula_sum            'C11 H14 Ag2 I3 N S2'
_chemical_formula_weight         820.79
_chemical_melting_point          'not measured'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1826(4)
_cell_length_b                   9.6289(5)
_cell_length_c                   12.5403(8)
_cell_angle_alpha                104.629(5)
_cell_angle_beta                 101.706(5)
_cell_angle_gamma                91.505(4)
_cell_volume                     932.99(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9690
_cell_measurement_theta_min      3.3640
_shelx_estimated_absorpt_T_max   'not measured'
_shelx_estimated_absorpt_T_min   'not measured'
_exptl_absorpt_coefficient_mu    7.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,                        
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.922
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9051
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2838
_reflns_number_total             3462
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B)
2.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.29170(3) -0.02187(4) 0.08466(3) 0.05603(10) Uani 1 1 d . . . . .
Ag2 Ag 0.08470(3) -0.04479(4) 0.10144(3) 0.05170(9) Uani 1 1 d . . . . .
I1 I -0.09952(3) -0.18096(3) 0.21513(2) 0.04950(8) Uani 1 1 d . . . . .
I2 I -0.07322(3) 0.23928(3) 0.11883(2) 0.03889(7) Uani 1 1 d . . . . .
I3 I -0.58257(3) 0.08776(3) 0.15970(2) 0.03871(7) Uani 1 1 d . . . . .
S1 S 0.61823(12) 0.46627(10) 0.26275(8) 0.0409(3) Uani 1 1 d . . . . .
S2 S 0.45248(12) 0.74518(11) 0.26441(8) 0.0446(3) Uani 1 1 d . . . . .
N1 N 0.6137(3) 0.6615(3) 0.4416(2) 0.0330(8) Uani 1 1 d . . . . .
C1 C 0.7133(4) 0.4378(4) 0.3915(3) 0.0368(10) Uani 1 1 d . . . . .
C2 C 0.7950(4) 0.3174(4) 0.4119(3) 0.0418(11) Uani 1 1 d . . . . .
H2 H 0.8034 0.2387 0.3531 0.050 Uiso 1 1 calc R . . . .
C3 C 0.8625(4) 0.3210(4) 0.5235(3) 0.0462(11) Uani 1 1 d . . . . .
H3 H 0.9164 0.2427 0.5400 0.055 Uiso 1 1 calc R . . . .
C4 C 0.8508(4) 0.4392(4) 0.6106(3) 0.0490(12) Uani 1 1 d . . . . .
H4 H 0.8987 0.4383 0.6843 0.059 Uiso 1 1 calc R . . . .
C5 C 0.7717(4) 0.5575(4) 0.5924(3) 0.0435(11) Uani 1 1 d . . . . .
H5 H 0.7651 0.6359 0.6520 0.052 Uiso 1 1 calc R . . . .
C6 C 0.7012(4) 0.5553(4) 0.4807(3) 0.0333(9) Uani 1 1 d . . . . .
C7 C 0.5906(4) 0.8006(4) 0.5172(3) 0.0452(12) Uani 1 1 d . . . . .
H7A H 0.5734 0.7853 0.5878 0.054 Uiso 1 1 calc R . . . .
H7B H 0.4910 0.8391 0.4828 0.054 Uiso 1 1 calc R . . . .
C8 C 0.7393(5) 0.9091(5) 0.5412(4) 0.0691(16) Uani 1 1 d . . . . .
H8A H 0.7191 0.9978 0.5906 0.104 Uiso 1 1 calc R . . . .
H8B H 0.8378 0.8723 0.5767 0.104 Uiso 1 1 calc R . . . .
H8C H 0.7554 0.9261 0.4717 0.104 Uiso 1 1 calc R . . . .
C9 C 0.5623(4) 0.6304(4) 0.3303(3) 0.0327(9) Uani 1 1 d . . . . .
C10 C 0.4082(4) 0.6432(4) 0.1166(3) 0.0473(12) Uani 1 1 d . . . . .
H10A H 0.3809 0.7094 0.0699 0.057 Uiso 1 1 calc R . . . .
H10B H 0.5087 0.5995 0.0998 0.057 Uiso 1 1 calc R . . . .
C11 C 0.2666(5) 0.5266(5) 0.0851(4) 0.0590(14) Uani 1 1 d . . . . .
H11A H 0.2505 0.4777 0.0064 0.089 Uiso 1 1 calc R . . . .
H11B H 0.2936 0.4590 0.1294 0.089 Uiso 1 1 calc R . . . .
H11C H 0.1657 0.5690 0.0995 0.089 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 Ag2 3.3212(5) 2 ?
Ag1 Ag2 3.0619(4) . ?
Ag1 I1 2.8009(5) . ?
Ag1 I2 2.9345(4) . ?
Ag1 I3 2.8642(4) . ?
Ag1 I3 2.9250(5) 2_455 ?
Ag2 Ag1 3.3213(5) 2 ?
Ag2 Ag2 2.9796(7) 2 ?
Ag2 I1 2.7815(5) . ?
Ag2 I2 3.0328(5) . ?
Ag2 I2 2.9014(4) 2 ?
Ag2 I3 2.8486(4) 1_655 ?
I2 Ag2 2.9014(4) 2 ?
I3 Ag1 2.9250(5) 2_455 ?
I3 Ag2 2.8486(4) 1_455 ?
S1 C1 1.735(4) . ?
S1 C9 1.716(3) . ?
S2 C9 1.710(4) . ?
S2 C10 1.823(4) . ?
N1 C6 1.396(5) . ?
N1 C7 1.474(4) . ?
N1 C9 1.326(4) . ?
C1 C2 1.406(5) . ?
C1 C6 1.397(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.513(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.511(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
Ag2 Ag1 Ag2 55.474(12) . 2 ?
I1 Ag1 Ag2 56.433(11) . . ?
I1 Ag1 Ag2 109.350(13) . 2 ?
I1 Ag1 I2 103.904(12) . . ?
I1 Ag1 I3 130.118(15) . 2_455 ?
I1 Ag1 I3 116.198(15) . . ?
I2 Ag1 Ag2 54.844(10) . 2 ?
I2 Ag1 Ag2 60.721(11) . . ?
I3 Ag1 Ag2 133.411(15) . 2 ?
I3 Ag1 Ag2 155.101(14) . . ?
I3 Ag1 Ag2 101.634(13) 2_455 . ?
I3 Ag1 Ag2 53.812(10) 2_455 2 ?
I3 Ag1 I2 103.316(13) . . ?
I3 Ag1 I2 99.619(15) 2_455 . ?
I3 Ag1 I3 99.839(12) . 2_455 ?
Ag1 Ag2 Ag1 124.526(12) . 2 ?
Ag2 Ag2 Ag1 66.682(13) 2 . ?
Ag2 Ag2 Ag1 57.845(13) 2 2 ?
Ag2 Ag2 I2 57.698(13) 2 . ?
I1 Ag2 Ag1 163.251(14) . 2 ?
I1 Ag2 Ag1 57.041(11) . . ?
I1 Ag2 Ag2 120.551(16) . 2 ?
I1 Ag2 I2 101.876(13) . . ?
I1 Ag2 I2 107.872(14) . 2 ?
I1 Ag2 I3 132.698(14) . 1_655 ?
I2 Ag2 Ag1 98.868(12) 2 . ?
I2 Ag2 Ag1 57.563(10) . . ?
I2 Ag2 Ag1 90.863(13) . 2 ?
I2 Ag2 Ag1 55.784(10) 2 2 ?
I2 Ag2 Ag2 62.072(13) 2 2 ?
I2 Ag2 I2 119.770(13) 2 . ?
I3 Ag2 Ag1 55.968(10) 1_655 2 ?
I3 Ag2 Ag1 150.216(15) 1_655 . ?
I3 Ag2 Ag2 105.548(18) 1_655 2 ?
I3 Ag2 I2 93.475(12) 1_655 . ?
I3 Ag2 I2 102.234(12) 1_655 2 ?
Ag2 I1 Ag1 66.526(12) . . ?
Ag1 I2 Ag2 61.716(10) . . ?
Ag2 I2 Ag1 69.373(12) 2 . ?
Ag2 I2 Ag2 60.231(13) 2 . ?
Ag1 I3 Ag1 80.161(12) . 2_455 ?
Ag2 I3 Ag1 128.740(13) 1_455 . ?
Ag2 I3 Ag1 70.220(12) 1_455 2_455 ?
C9 S1 C1 90.51(17) . . ?
C9 S2 C10 102.49(17) . . ?
C6 N1 C7 122.7(3) . . ?
C9 N1 C6 114.3(3) . . ?
C9 N1 C7 122.9(3) . . ?
C2 C1 S1 128.2(3) . . ?
C6 C1 S1 111.0(3) . . ?
C6 C1 C2 120.8(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.3(3) . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C1 111.3(3) . . ?
N1 C6 C5 127.7(3) . . ?
C1 C6 C5 121.1(3) . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
N1 C7 C8 112.2(3) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S2 C9 S1 124.9(2) . . ?
N1 C9 S1 112.9(3) . . ?
N1 C9 S2 122.2(3) . . ?
S2 C10 H10A 108.7 . . ?
S2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 S2 114.1(3) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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
S1 C1 C2 C3 179.5(3) . . . . ?
S1 C1 C6 N1 1.0(4) . . . . ?
S1 C1 C6 C5 -178.9(3) . . . . ?
C1 S1 C9 S2 -179.4(2) . . . . ?
C1 S1 C9 N1 0.7(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C1 C6 N1 -179.2(3) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 N1 179.3(3) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C6 N1 C7 C8 83.8(4) . . . . ?
C6 N1 C9 S1 -0.3(4) . . . . ?
C6 N1 C9 S2 179.9(2) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 N1 C6 C1 -176.5(3) . . . . ?
C7 N1 C6 C5 3.4(5) . . . . ?
C7 N1 C9 S1 175.8(2) . . . . ?
C7 N1 C9 S2 -4.1(5) . . . . ?
C9 S1 C1 C2 179.3(3) . . . . ?
C9 S1 C1 C6 -1.0(3) . . . . ?
C9 S2 C10 C11 77.8(3) . . . . ?
C9 N1 C6 C1 -0.5(4) . . . . ?
C9 N1 C6 C5 179.4(3) . . . . ?
C9 N1 C7 C8 -91.9(4) . . . . ?
C10 S2 C9 S1 3.0(3) . . . . ?
C10 S2 C9 N1 -177.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1494084'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_audit_creation_date             2016-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            'C7 H5 Ag I N S2'
_chemical_name_systematic        
;
 'C7 H5 Ag I N S2'
;
_chemical_formula_moiety         '0.5(C14 H10 Ag2 I2 N2 S4)'
_chemical_formula_sum            'C7 H5 Ag I N S2'
_chemical_formula_weight         402.01
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   41.998(2)
_cell_length_b                   4.4377(3)
_cell_length_c                   21.9880(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.553(4)
_cell_angle_gamma                90
_cell_volume                     4052.4(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2880
_cell_measurement_theta_min      3.7390
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.295
_exptl_absorpt_coefficient_mu    5.392
_exptl_absorpt_correction_T_max  0.5639
_exptl_absorpt_correction_T_min  0.2946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,                        
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.636
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10052
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.245
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2824
_reflns_number_total             3778
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C12(H12), C13(H13), C14(H14), C15(H15), C22(H22), C23(H23),
 C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.51822(2) 0.23265(10) 0.55028(2) 0.06254(12) Uani 1 1 d . . . . .
Ag2 Ag 0.72240(2) 0.44098(10) 0.74634(2) 0.06162(12) Uani 1 1 d . . . . .
I1 I 0.45024(2) 0.27346(7) 0.49576(2) 0.04499(8) Uani 1 1 d . . . . .
I2 I 0.72903(2) 0.91732(7) 0.83289(2) 0.04409(8) Uani 1 1 d . . . . .
S1 S 0.57650(2) 0.5074(3) 0.68162(5) 0.0454(3) Uani 1 1 d . . . . .
S2 S 0.51499(3) 0.1373(3) 0.66357(5) 0.0477(3) Uani 1 1 d . . . . .
S3 S 0.63116(2) 0.0044(3) 0.59056(5) 0.0449(3) Uani 1 1 d . . . . .
S4 S 0.66522(3) 0.3859(3) 0.69279(5) 0.0478(3) Uani 1 1 d . . . . .
N1 N 0.54234(7) 0.4208(8) 0.76536(13) 0.0398(10) Uani 1 1 d . . . . .
H1 H 0.5275 0.3549 0.7848 0.048 Uiso 1 1 calc R . . . .
N2 N 0.69164(7) 0.0639(8) 0.60930(14) 0.0403(10) Uani 1 1 d . . . . .
H2 H 0.7108 0.1161 0.6250 0.048 Uiso 1 1 calc R . . . .
C11 C 0.58884(9) 0.6760(10) 0.75319(17) 0.0397(12) Uani 1 1 d . . . . .
C12 C 0.61519(10) 0.8624(10) 0.7725(2) 0.0463(13) Uani 1 1 d . . . . .
H12 H 0.6299 0.9091 0.7463 0.056 Uiso 1 1 calc R . . . .
C13 C 0.61872(11) 0.9743(11) 0.8310(2) 0.0554(15) Uani 1 1 d . . . . .
H13 H 0.6360 1.1005 0.8444 0.066 Uiso 1 1 calc R . . . .
C14 C 0.59735(11) 0.9050(12) 0.8705(2) 0.0608(16) Uani 1 1 d . . . . .
H14 H 0.6009 0.9828 0.9102 0.073 Uiso 1 1 calc R . . . .
C15 C 0.57061(11) 0.7224(11) 0.85312(19) 0.0521(14) Uani 1 1 d . . . . .
H15 H 0.5559 0.6795 0.8797 0.063 Uiso 1 1 calc R . . . .
C16 C 0.56715(9) 0.6078(10) 0.79352(18) 0.0403(12) Uani 1 1 d . . . . .
C17 C 0.54315(9) 0.3508(10) 0.70640(17) 0.0378(12) Uani 1 1 d . . . . .
C21 C 0.65354(9) -0.1853(9) 0.54178(18) 0.0379(11) Uani 1 1 d . . . . .
C22 C 0.64349(10) -0.3709(10) 0.49234(19) 0.0472(13) Uani 1 1 d . . . . .
H22 H 0.6217 -0.4125 0.4807 0.057 Uiso 1 1 calc R . . . .
C23 C 0.66625(11) -0.4938(11) 0.4605(2) 0.0550(15) Uani 1 1 d . . . . .
H23 H 0.6597 -0.6219 0.4275 0.066 Uiso 1 1 calc R . . . .
C24 C 0.69853(10) -0.4302(11) 0.47670(19) 0.0556(15) Uani 1 1 d . . . . .
H24 H 0.7133 -0.5111 0.4537 0.067 Uiso 1 1 calc R . . . .
C25 C 0.70922(10) -0.2482(11) 0.52653(19) 0.0512(14) Uani 1 1 d . . . . .
H25 H 0.7310 -0.2096 0.5384 0.061 Uiso 1 1 calc R . . . .
C26 C 0.68587(9) -0.1242(10) 0.55858(18) 0.0404(12) Uani 1 1 d . . . . .
C27 C 0.66582(9) 0.1598(10) 0.63257(19) 0.0410(12) 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 Ag1 3.2386(8) 5_656 ?
Ag1 I1 2.8252(5) 5_666 ?
Ag1 I1 2.9330(5) . ?
Ag1 I1 2.8675(5) 5_656 ?
Ag1 S2 2.5501(12) . ?
Ag2 Ag2 3.1960(6) 4_656 ?
Ag2 Ag2 3.1960(6) 4_646 ?
Ag2 I2 2.8750(5) 4_646 ?
Ag2 I2 2.8303(5) . ?
Ag2 I2 2.9904(5) 1_545 ?
Ag2 S4 2.5240(11) . ?
I1 Ag1 2.8675(5) 5_656 ?
I1 Ag1 2.8252(5) 5_666 ?
I2 Ag2 2.9904(5) 1_565 ?
I2 Ag2 2.8749(5) 4_656 ?
S1 C11 1.750(4) . ?
S1 C17 1.723(4) . ?
S2 C17 1.689(4) . ?
S3 C21 1.744(4) . ?
S3 C27 1.746(4) . ?
S4 C27 1.665(4) . ?
N1 H1 0.8600 . ?
N1 C16 1.402(5) . ?
N1 C17 1.338(5) . ?
N2 H2 0.8600 . ?
N2 C26 1.385(5) . ?
N2 C27 1.335(5) . ?
C11 C12 1.396(6) . ?
C11 C16 1.396(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(6) . ?
C21 C22 1.379(6) . ?
C21 C26 1.380(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.402(6) . ?

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
I1 Ag1 Ag1 57.025(14) 5_656 5_656 ?
I1 Ag1 Ag1 55.104(13) . 5_656 ?
I1 Ag1 Ag1 116.68(2) 5_666 5_656 ?
I1 Ag1 I1 106.580(15) 5_666 . ?
I1 Ag1 I1 102.436(16) 5_666 5_656 ?
I1 Ag1 I1 112.129(14) 5_656 . ?
S2 Ag1 Ag1 118.21(4) . 5_656 ?
S2 Ag1 I1 102.68(3) . . ?
S2 Ag1 I1 125.08(3) . 5_666 ?
S2 Ag1 I1 108.02(3) . 5_656 ?
Ag2 Ag2 Ag2 87.937(19) 4_656 4_646 ?
I2 Ag2 Ag2 56.597(10) . 4_656 ?
I2 Ag2 Ag2 55.271(15) 4_646 4_646 ?
I2 Ag2 Ag2 55.267(10) 1_545 4_646 ?
I2 Ag2 Ag2 58.736(16) 4_646 4_656 ?
I2 Ag2 Ag2 120.615(18) 1_545 4_656 ?
I2 Ag2 Ag2 119.113(18) . 4_646 ?
I2 Ag2 I2 115.279(16) . 4_646 ?
I2 Ag2 I2 99.316(14) . 1_545 ?
I2 Ag2 I2 110.488(16) 4_646 1_545 ?
S4 Ag2 Ag2 126.08(3) . 4_646 ?
S4 Ag2 Ag2 136.34(3) . 4_656 ?
S4 Ag2 I2 115.18(3) . 4_646 ?
S4 Ag2 I2 102.34(3) . 1_545 ?
S4 Ag2 I2 112.19(3) . . ?
Ag1 I1 Ag1 67.870(14) 5_656 . ?
Ag1 I1 Ag1 73.419(15) 5_666 . ?
Ag1 I1 Ag1 102.434(16) 5_666 5_656 ?
Ag2 I2 Ag2 66.003(12) 4_656 1_565 ?
Ag2 I2 Ag2 68.133(12) . 4_656 ?
Ag2 I2 Ag2 99.317(14) . 1_565 ?
C17 S1 C11 91.95(19) . . ?
C17 S2 Ag1 108.48(15) . . ?
C21 S3 C27 91.88(19) . . ?
C27 S4 Ag2 107.68(14) . . ?
C16 N1 H1 121.9 . . ?
C17 N1 H1 121.9 . . ?
C17 N1 C16 116.2(3) . . ?
C26 N2 H2 121.8 . . ?
C27 N2 H2 121.8 . . ?
C27 N2 C26 116.5(3) . . ?
C12 C11 S1 130.0(3) . . ?
C16 C11 S1 110.2(3) . . ?
C16 C11 C12 119.9(4) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(4) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(4) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 122.0 . . ?
C14 C15 C16 116.0(4) . . ?
C16 C15 H15 122.0 . . ?
C11 C16 N1 111.1(3) . . ?
C15 C16 N1 126.7(4) . . ?
C15 C16 C11 122.1(4) . . ?
S2 C17 S1 125.8(2) . . ?
N1 C17 S1 110.6(3) . . ?
N1 C17 S2 123.6(3) . . ?
C22 C21 S3 130.0(3) . . ?
C22 C21 C26 120.1(4) . . ?
C26 C21 S3 109.8(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117.3(4) . . ?
C26 C25 H25 121.3 . . ?
N2 C26 C25 126.1(4) . . ?
C21 C26 N2 112.4(4) . . ?
C21 C26 C25 121.5(4) . . ?
S4 C27 S3 123.3(2) . . ?
N2 C27 S3 109.4(3) . . ?
N2 C27 S4 127.3(3) . . ?

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
Ag1 S2 C17 S1 -19.5(3) . . . . ?
Ag1 S2 C17 N1 160.6(3) . . . . ?
Ag2 S4 C27 S3 168.0(2) . . . . ?
Ag2 S4 C27 N2 -10.7(4) . . . . ?
S1 C11 C12 C13 177.6(4) . . . . ?
S1 C11 C16 N1 1.1(4) . . . . ?
S1 C11 C16 C15 -177.7(4) . . . . ?
S3 C21 C22 C23 179.6(4) . . . . ?
S3 C21 C26 N2 1.0(4) . . . . ?
S3 C21 C26 C25 -179.8(4) . . . . ?
C11 S1 C17 S2 179.1(3) . . . . ?
C11 S1 C17 N1 -1.0(3) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C12 C11 C16 N1 179.4(4) . . . . ?
C12 C11 C16 C15 0.6(7) . . . . ?
C12 C13 C14 C15 -1.3(8) . . . . ?
C13 C14 C15 C16 1.4(7) . . . . ?
C14 C15 C16 N1 -179.7(4) . . . . ?
C14 C15 C16 C11 -1.1(7) . . . . ?
C16 N1 C17 S1 1.9(5) . . . . ?
C16 N1 C17 S2 -178.2(3) . . . . ?
C16 C11 C12 C13 -0.4(6) . . . . ?
C17 S1 C11 C12 -178.2(4) . . . . ?
C17 S1 C11 C16 -0.1(3) . . . . ?
C17 N1 C16 C11 -2.0(5) . . . . ?
C17 N1 C16 C15 176.7(4) . . . . ?
C21 S3 C27 S4 -179.4(3) . . . . ?
C21 S3 C27 N2 -0.5(3) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C22 C21 C26 N2 -179.6(4) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
C22 C23 C24 C25 1.9(7) . . . . ?
C23 C24 C25 C26 -1.9(7) . . . . ?
C24 C25 C26 N2 -179.7(4) . . . . ?
C24 C25 C26 C21 1.1(7) . . . . ?
C26 N2 C27 S3 1.2(5) . . . . ?
C26 N2 C27 S4 -180.0(3) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
C27 S3 C21 C22 -179.6(4) . . . . ?
C27 S3 C21 C26 -0.3(3) . . . . ?
C27 N2 C26 C21 -1.5(5) . . . . ?
C27 N2 C26 C25 179.3(4) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
