# 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_Ag_DMOTZ_ClO4
_database_code_depnum_ccdc_archive 'CCDC 1416102'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_audit_creation_date             2015-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            '[{Ag(dmotz)}ClO4]n'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H12 Ag N8 O4, 0.5(Cl2 O8)'
_chemical_formula_sum            'C8 H12 Ag Cl N8 O8'
_chemical_formula_weight         491.58
_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'
Ag Ag -0.8971 1.1015 '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'
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'

_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                   7.1463(10)
_cell_length_b                   7.5474(10)
_cell_length_c                   7.6047(10)
_cell_angle_alpha                87.511(5)
_cell_angle_beta                 88.728(5)
_cell_angle_gamma                74.489(5)
_cell_volume                     394.83(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    139.9
_cell_measurement_theta_max      43.09
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0977 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.7864.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         43.362
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      139.9
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4677
_reflns_number_total             5711
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.0111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O12(0.5) O13(0.5) O14(0.5) O15(0.5)
 Fixed Uiso: H8A(0.084) H8B(0.084) H8C(0.084) H10A(0.072) H10B(0.072)
 H10C(0.072)
 Fixed X: Ag1(0.5) H8A(1.0245) H8B(0.9562) H8C(1.075) H10A(-0.0315) H10B(-
 0.0674) H10C(0.0482) Cl11(0.5)
 Fixed Y: Ag1(0) H8A(-0.1593) H8B(-0.3429) H8C(-0.273) H10A(0.6899)
 H10B(0.8725) H10C(0.6781) Cl11(0.5)
 Fixed Z: Ag1(0.5) H8A(1.036) H8B(1.0735) H8C(1.2193) H10A(0.5274)
 H10B(0.6371) H10C(0.7238) Cl11(1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.5000 0.0000 0.5000 0.03065(4) Uani 1 2 d S T P . .
N1 N 0.51918(14) -0.00519(13) 0.82274(13) 0.03087(16) Uani 1 1 d . . . . .
N2 N 0.67445(14) -0.07095(14) 0.91976(13) 0.03099(16) Uani 1 1 d . . . . .
C3 C 0.64954(15) -0.06390(14) 1.09386(14) 0.02923(17) Uani 1 1 d . . . . .
N4 N 0.47789(14) 0.32735(13) 0.50287(12) 0.02884(15) Uani 1 1 d . . . . .
N5 N 0.32317(13) 0.46564(13) 0.52874(13) 0.02989(15) Uani 1 1 d . . . . .
C6 C 0.35166(14) 0.63390(14) 0.52498(13) 0.02709(15) Uani 1 1 d . . . . .
O7 O 0.79789(14) -0.12682(17) 1.20138(14) 0.0435(2) Uani 1 1 d . . . . .
C8 C 0.9779(2) -0.2341(3) 1.1265(2) 0.0557(4) Uani 1 1 d . . . . .
H8A H 1.0245 -0.1593 1.0360 0.084 Uiso 1 1 calc GR . . . .
H8B H 0.9562 -0.3429 1.0735 0.084 Uiso 1 1 calc GR . . . .
H8C H 1.0750 -0.2730 1.2193 0.084 Uiso 1 1 calc GR . . . .
O9 O 0.20435(13) 0.78179(13) 0.54635(15) 0.03877(18) Uani 1 1 d . . . . .
C10 C 0.0239(2) 0.7533(3) 0.6141(2) 0.0479(3) Uani 1 1 d . . . . .
H10A H -0.0315 0.6899 0.5274 0.072 Uiso 1 1 calc GR . . . .
H10B H -0.0674 0.8725 0.6371 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.0482 0.6781 0.7238 0.072 Uiso 1 1 calc GR . . . .
Cl11 Cl 0.5000 0.5000 1.0000 0.03019(6) Uani 1 2 d S T P . .
O12 O 0.3294(4) 0.4589(4) 0.9339(5) 0.0668(8) Uani 0.5 1 d . . . A -1
O13 O 0.4534(4) 0.6417(3) 1.1133(4) 0.0534(6) Uani 0.5 1 d . . . A -1
O14 O 0.6187(4) 0.3317(3) 1.0902(3) 0.0486(5) Uani 0.5 1 d . . . A -1
O15 O 0.6169(5) 0.5363(4) 0.8513(4) 0.0621(7) Uani 0.5 1 d . . . A -1


_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 2.4593(10) . ?
Ag1 N1 2.4593(10) 2_656 ?
Ag1 N4 2.4341(10) 2_656 ?
Ag1 N4 2.4342(10) . ?
N1 N2 1.3160(15) . ?
N1 C3 1.3366(13) 2_657 ?
N2 C3 1.3334(14) . ?
C3 N1 1.3366(13) 2_657 ?
C3 O7 1.3242(15) . ?
N4 N5 1.3197(13) . ?
N4 C6 1.3370(14) 2_666 ?
N5 C6 1.3379(14) . ?
C6 N4 1.3371(14) 2_666 ?
C6 O9 1.3267(13) . ?
O7 C8 1.4439(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 C10 1.4433(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Cl11 O12 1.442(3) . ?
Cl11 O13 1.369(2) . ?
Cl11 O14 1.476(2) . ?
Cl11 O15 1.451(2) . ?

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 N1 180.00(5) 2_656 . ?
N4 Ag1 N1 87.30(3) 2_656 2_656 ?
N4 Ag1 N1 92.70(3) . 2_656 ?
N4 Ag1 N1 87.30(3) . . ?
N4 Ag1 N1 92.70(3) 2_656 . ?
N4 Ag1 N4 180.0 2_656 . ?
N2 N1 Ag1 127.29(6) . . ?
N2 N1 C3 117.61(9) . 2_657 ?
C3 N1 Ag1 115.08(8) 2_657 . ?
N1 N2 C3 116.94(9) . . ?
N2 C3 N1 125.45(11) . 2_657 ?
O7 C3 N1 113.57(10) . 2_657 ?
O7 C3 N2 120.98(9) . . ?
N5 N4 Ag1 128.59(7) . . ?
N5 N4 C6 117.92(9) . 2_666 ?
C6 N4 Ag1 113.48(7) 2_666 . ?
N4 N5 C6 116.48(9) . . ?
N4 C6 N5 125.60(9) 2_666 . ?
O9 C6 N4 113.52(10) . 2_666 ?
O9 C6 N5 120.87(10) . . ?
C3 O7 C8 117.49(11) . . ?
O7 C8 H8A 109.5 . . ?
O7 C8 H8B 109.5 . . ?
O7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 O9 C10 117.47(11) . . ?
O9 C10 H10A 109.5 . . ?
O9 C10 H10B 109.5 . . ?
O9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O12 Cl11 O14 107.79(16) . . ?
O12 Cl11 O15 108.5(2) . . ?
O13 Cl11 O12 111.86(19) . . ?
O13 Cl11 O14 110.26(17) . . ?
O13 Cl11 O15 112.57(18) . . ?
O15 Cl11 O14 105.58(16) . . ?

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 N1 N2 C3 -178.11(8) . . . . ?
Ag1 N4 N5 C6 179.45(7) . . . . ?
N1 N2 C3 N1 -0.44(18) . . . 2_657 ?
N1 N2 C3 O7 -179.93(11) . . . . ?
N1 C3 O7 C8 168.83(15) 2_657 . . . ?
N2 C3 O7 C8 -11.6(2) . . . . ?
C3 N1 N2 C3 0.40(17) 2_657 . . . ?
N4 N5 C6 N4 0.13(17) . . . 2_666 ?
N4 N5 C6 O9 178.74(10) . . . . ?
N4 C6 O9 C10 -166.97(12) 2_666 . . . ?
N5 C6 O9 C10 14.26(17) . . . . ?
C6 N4 N5 C6 -0.12(16) 2_666 . . . ?

_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_Ag_DMOTZ_OTf
_database_code_depnum_ccdc_archive 'CCDC 1416104'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_audit_creation_date             2015-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H6 Ag F3 N4 O5 S'
_chemical_formula_sum            'C5 H6 Ag F3 N4 O5 S'
_chemical_formula_weight         399.07
_chemical_absolute_configuration .
_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'
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'

_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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'

_cell_length_a                   20.8674(13)
_cell_length_b                   14.9814(10)
_cell_length_c                   7.6418(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2389.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    303.5
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.8044.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            26101
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.980
_diffrn_reflns_theta_max         24.980
_diffrn_reflns_theta_min         2.719
_diffrn_ambient_temperature      303.5
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1999
_reflns_number_total             2018
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      1.103
_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)+(0.0285P)²+1.8637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0473
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H8A(0.097) H8B(0.097) H8C(0.097) H10A(0.146) H10B(0.146)
 H10C(0.146)
 Fixed X: H8A(0.3694) H8B(0.3462) H8C(0.3013) H10A(0.5106) H10B(0.5083)
 H10C(0.4904)
 Fixed Y: H8A(0.2241) H8B(0.3033) H8C(0.2656) H10A(0.1391) H10B(0.0926)
 H10C(0.1938)
 Fixed Z: H8A(0.4443) H8B(0.5625) H8C(0.4157) H10A(1.1217) H10B(1.3054)
 H10C(1.2877)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.28277(2) 0.04291(2) 1.26469(6) 0.04487(11) Uani 1 1 d . . . . .
N1 N 0.33715(14) 0.10034(19) 1.0286(5) 0.0345(6) Uani 1 1 d . . . . .
N2 N 0.30804(14) 0.11832(19) 0.8808(4) 0.0346(7) Uani 1 1 d . . . . .
C3 C 0.34009(15) 0.1675(2) 0.7630(8) 0.0374(7) Uani 1 1 d . . . . .
N4 N 0.40132(15) 0.1916(2) 0.7785(7) 0.0456(8) Uani 1 1 d . . . . .
N5 N 0.43094(16) 0.1712(2) 0.9247(5) 0.0464(8) Uani 1 1 d . . . . .
C6 C 0.39726(18) 0.1298(2) 1.0474(6) 0.0392(8) Uani 1 1 d . . . . .
O7 O 0.30653(17) 0.1877(2) 0.6240(4) 0.0554(8) Uani 1 1 d . . . . .
C8 C 0.3331(3) 0.2504(4) 0.5014(7) 0.0646(13) Uani 1 1 d . . . . .
H8A H 0.3694 0.2241 0.4443 0.097 Uiso 1 1 calc GR . . . .
H8B H 0.3462 0.3033 0.5625 0.097 Uiso 1 1 calc GR . . . .
H8C H 0.3013 0.2656 0.4157 0.097 Uiso 1 1 calc GR . . . .
O9 O 0.42211(15) 0.1124(2) 1.2021(4) 0.0610(9) Uani 1 1 d . . . . .
C10 C 0.4884(3) 0.1365(5) 1.2317(11) 0.097(3) Uani 1 1 d . . . . .
H10A H 0.5106 0.1391 1.1217 0.146 Uiso 1 1 calc GR . . . .
H10B H 0.5083 0.0926 1.3054 0.146 Uiso 1 1 calc GR . . . .
H10C H 0.4904 0.1938 1.2877 0.146 Uiso 1 1 calc GR . . . .
S11 S 0.16425(5) -0.10591(7) 1.02097(16) 0.0467(2) Uani 1 1 d . . . . .
C12 C 0.0976(3) -0.0743(4) 1.1582(8) 0.0568(13) Uani 1 1 d . . . . .
O13 O 0.2114(2) -0.0376(3) 1.0499(8) 0.0830(15) Uani 1 1 d . . . . .
O14 O 0.1779(2) -0.1939(2) 1.0735(6) 0.0777(11) Uani 1 1 d . . . . .
O15 O 0.1394(2) -0.0975(3) 0.8462(5) 0.0808(12) Uani 1 1 d . . . . .
F16 F 0.0763(2) 0.0064(3) 1.1149(7) 0.1054(14) Uani 1 1 d . . . . .
F17 F 0.1151(3) -0.0663(3) 1.3240(5) 0.1003(14) Uani 1 1 d . . . . .
F18 F 0.05014(18) -0.1298(3) 1.1460(7) 0.1014(13) 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 2.298(3) . ?
Ag1 N2 2.378(3) 7_545 ?
Ag1 O13 2.494(6) 7_545 ?
Ag1 O13 2.524(5) . ?
N1 N2 1.311(5) . ?
N1 C6 1.337(5) . ?
N2 Ag1 2.378(3) 7_544 ?
N2 C3 1.341(6) . ?
C3 N4 1.333(5) . ?
C3 O7 1.308(6) . ?
N4 N5 1.313(6) . ?
N5 C6 1.326(5) . ?
C6 O9 1.317(5) . ?
O7 C8 1.438(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O9 C10 1.448(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
S11 C12 1.805(6) . ?
S11 O13 1.436(4) . ?
S11 O14 1.408(4) . ?
S11 O15 1.438(4) . ?
C12 F16 1.330(7) . ?
C12 F17 1.324(7) . ?
C12 F18 1.297(6) . ?
O13 Ag1 2.494(6) 7_544 ?

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 120.56(10) . 7_545 ?
N1 Ag1 O13 87.71(15) . . ?
N1 Ag1 O13 147.44(12) . 7_545 ?
N2 Ag1 O13 89.97(14) 7_545 . ?
N2 Ag1 O13 86.72(12) 7_545 7_545 ?
O13 Ag1 O13 111.47(17) 7_545 . ?
N2 N1 Ag1 121.6(2) . . ?
N2 N1 C6 117.4(3) . . ?
C6 N1 Ag1 120.2(3) . . ?
N1 N2 Ag1 126.4(2) . 7_544 ?
N1 N2 C3 117.4(3) . . ?
C3 N2 Ag1 114.1(3) . 7_544 ?
N4 C3 N2 124.6(5) . . ?
O7 C3 N2 113.9(3) . . ?
O7 C3 N4 121.5(5) . . ?
N5 N4 C3 117.6(4) . . ?
N4 N5 C6 117.5(3) . . ?
N5 C6 N1 125.1(4) . . ?
O9 C6 N1 113.6(4) . . ?
O9 C6 N5 121.3(3) . . ?
C3 O7 C8 118.3(4) . . ?
O7 C8 H8A 109.5 . . ?
O7 C8 H8B 109.5 . . ?
O7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 O9 C10 117.8(4) . . ?
O9 C10 H10A 109.5 . . ?
O9 C10 H10B 109.5 . . ?
O9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O13 S11 C12 104.6(3) . . ?
O13 S11 O15 109.1(3) . . ?
O14 S11 C12 103.6(3) . . ?
O14 S11 O13 119.0(3) . . ?
O14 S11 O15 114.8(3) . . ?
O15 S11 C12 103.9(3) . . ?
F16 C12 S11 110.6(4) . . ?
F17 C12 S11 111.6(4) . . ?
F17 C12 F16 104.4(6) . . ?
F18 C12 S11 112.2(4) . . ?
F18 C12 F16 107.9(5) . . ?
F18 C12 F17 109.7(6) . . ?
Ag1 O13 Ag1 107.95(14) 7_544 . ?
S11 O13 Ag1 147.7(4) . . ?
S11 O13 Ag1 104.1(3) . 7_544 ?

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 N1 N2 Ag1 -30.6(4) . . . 7_544 ?
Ag1 N1 N2 C3 167.1(2) . . . . ?
Ag1 N1 C6 N5 -173.7(3) . . . . ?
Ag1 N1 C6 O9 7.6(4) . . . . ?
Ag1 N2 C3 N4 -157.5(3) 7_544 . . . ?
Ag1 N2 C3 O7 19.9(4) 7_544 . . . ?
N1 N2 C3 N4 6.9(6) . . . . ?
N1 N2 C3 O7 -175.7(3) . . . . ?
N1 C6 O9 C10 176.2(5) . . . . ?
N2 N1 C6 N5 -4.1(5) . . . . ?
N2 N1 C6 O9 177.2(3) . . . . ?
N2 C3 N4 N5 -4.9(6) . . . . ?
N2 C3 O7 C8 171.4(4) . . . . ?
C3 N4 N5 C6 -1.5(5) . . . . ?
N4 C3 O7 C8 -11.2(6) . . . . ?
N4 N5 C6 N1 6.1(6) . . . . ?
N4 N5 C6 O9 -175.3(4) . . . . ?
N5 C6 O9 C10 -2.6(7) . . . . ?
C6 N1 N2 Ag1 159.9(3) . . . 7_544 ?
C6 N1 N2 C3 -2.3(5) . . . . ?
O7 C3 N4 N5 177.9(4) . . . . ?
C12 S11 O13 Ag1 -112.4(3) . . . 7_544 ?
C12 S11 O13 Ag1 59.7(6) . . . . ?
O13 S11 C12 F16 58.9(5) . . . . ?
O13 S11 C12 F17 -56.8(6) . . . . ?
O13 S11 C12 F18 179.5(5) . . . . ?
O14 S11 C12 F16 -175.7(4) . . . . ?
O14 S11 C12 F17 68.5(5) . . . . ?
O14 S11 C12 F18 -55.1(5) . . . . ?
O14 S11 O13 Ag1 -55.3(6) . . . . ?
O14 S11 O13 Ag1 132.6(3) . . . 7_544 ?
O15 S11 C12 F16 -55.4(5) . . . . ?
O15 S11 C12 F17 -171.1(5) . . . . ?
O15 S11 C12 F18 65.2(5) . . . . ?
O15 S11 O13 Ag1 -1.8(3) . . . 7_544 ?
O15 S11 O13 Ag1 170.3(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.40(4)
2 0.60(4)

