# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1888188'
loop_
_audit_author_name
_audit_author_address
'Jiangwei Zhang'
;DICP
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 N2 O2 S'
_chemical_formula_sum            'C11 H10 N2 O2 S'
_chemical_formula_weight         234.28
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   6.1391(5)
_cell_length_b                   12.3196(9)
_cell_length_c                   14.8420(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.954(6)
_cell_angle_gamma                90
_cell_volume                     1111.72(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.771
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0857 before and 0.0437 after correction.
The Ratio of minimum to maximum transmission is 0.8684.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'not measured'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.879
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13449
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.062
_diffrn_reflns_theta_min         2.771
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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                1572
_reflns_number_total             2434
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    ?
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      0.964
_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)+(0.0295P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 N2, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_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
S1 S 0.61941(8) 0.23259(3) 0.40453(3) 0.05329(16) Uani 1 1 d . . . . .
O1 O 0.7827(2) 0.29198(10) 0.36488(9) 0.0735(4) Uani 1 1 d . . . . .
O2 O 0.4271(3) 0.19849(11) 0.34623(8) 0.0738(4) Uani 1 1 d . . . . .
N1 N 0.6946(3) 0.33442(13) 0.56062(11) 0.0724(5) Uani 1 1 d . . . . .
N2 N 0.6519(3) -0.04663(11) 0.38352(10) 0.0672(4) Uani 1 1 d . U . . .
C1 C 0.6379(6) 0.39203(19) 0.63027(15) 0.0956(8) Uani 1 1 d . . . . .
H1 H 0.745829 0.406986 0.679078 0.115 Uiso 1 1 calc R . . . .
C2 C 0.4310(6) 0.42986(19) 0.6335(2) 0.0987(9) Uani 1 1 d . . . . .
H2 H 0.399955 0.471842 0.682199 0.118 Uiso 1 1 calc R . . . .
C3 C 0.2721(5) 0.4052(2) 0.5646(2) 0.0997(8) Uani 1 1 d . . . . .
H3 H 0.129633 0.430317 0.565835 0.120 Uiso 1 1 calc R . . . .
C4 C 0.3189(4) 0.34253(17) 0.49159(14) 0.0747(6) Uani 1 1 d . . . . .
H4 H 0.211120 0.322938 0.444050 0.090 Uiso 1 1 calc R . . . .
C5 C 0.5354(3) 0.31140(13) 0.49432(11) 0.0549(4) Uani 1 1 d . . . . .
C6 C 0.7458(3) 0.11910(13) 0.46521(10) 0.0572(4) Uani 1 1 d . . . . .
H6A H 0.878646 0.142589 0.503311 0.069 Uiso 1 1 calc R . . . .
H6B H 0.646593 0.089484 0.504427 0.069 Uiso 1 1 calc R . . . .
C7 C 0.8022(3) 0.03252(13) 0.40098(10) 0.0515(4) Uani 1 1 d . U . . .
C8 C 0.9940(3) 0.03386(15) 0.36474(12) 0.0653(5) Uani 1 1 d . . . . .
H8 H 1.093868 0.090455 0.377192 0.078 Uiso 1 1 calc R . . . .
C9 C 1.0374(4) -0.05312(18) 0.30760(12) 0.0736(5) Uani 1 1 d . U . . .
H9 H 1.167646 -0.055481 0.282278 0.088 Uiso 1 1 calc R . . . .
C10 C 0.8859(4) -0.13265(18) 0.29054(12) 0.0754(5) Uani 1 1 d . U . . .
H10 H 0.910488 -0.190777 0.253256 0.091 Uiso 1 1 calc R . . . .
C11 C 0.6983(4) -0.12676(16) 0.32829(13) 0.0756(6) Uani 1 1 d . . . . .
H11 H 0.594963 -0.181742 0.315108 0.091 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
S1 O1 1.4319(14) . ?
S1 O2 1.4272(14) . ?
S1 C5 1.7818(18) . ?
S1 C6 1.7819(16) . ?
N1 C1 1.339(3) . ?
N1 C5 1.318(2) . ?
N2 C7 1.343(2) . ?
N2 C11 1.339(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.360(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.346(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.503(2) . ?
C7 C8 1.360(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.415(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.350(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.351(3) . ?
C11 H11 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
O1 S1 C5 108.70(8) . . ?
O1 S1 C6 109.14(9) . . ?
O2 S1 O1 117.97(9) . . ?
O2 S1 C5 108.24(9) . . ?
O2 S1 C6 109.96(8) . . ?
C5 S1 C6 101.56(7) . . ?
C5 N1 C1 116.5(2) . . ?
C11 N2 C7 117.06(18) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(2) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 122.2 . . ?
C5 C4 C3 115.7(2) . . ?
C5 C4 H4 122.2 . . ?
N1 C5 S1 114.47(14) . . ?
N1 C5 C4 125.04(18) . . ?
C4 C5 S1 120.48(15) . . ?
S1 C6 H6A 109.4 . . ?
S1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 S1 111.03(10) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
N2 C7 C6 115.17(16) . . ?
N2 C7 C8 122.80(16) . . ?
C8 C7 C6 122.02(17) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.22(19) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.20(19) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 124.0(2) . . ?
N2 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?

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 C6 C7 N2 -95.44(15) . . . . ?
S1 C6 C7 C8 85.69(18) . . . . ?
O1 S1 C5 N1 -60.47(15) . . . . ?
O1 S1 C5 C4 120.18(15) . . . . ?
O1 S1 C6 C7 -73.42(15) . . . . ?
O2 S1 C5 N1 170.26(14) . . . . ?
O2 S1 C5 C4 -9.09(17) . . . . ?
O2 S1 C6 C7 57.44(15) . . . . ?
N1 C1 C2 C3 2.4(4) . . . . ?
N2 C7 C8 C9 -1.2(2) . . . . ?
C1 N1 C5 S1 -178.93(15) . . . . ?
C1 N1 C5 C4 0.4(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 S1 -179.11(14) . . . . ?
C3 C4 C5 N1 1.6(3) . . . . ?
C5 S1 C6 C7 171.91(13) . . . . ?
C5 N1 C1 C2 -2.5(3) . . . . ?
C6 S1 C5 N1 54.52(15) . . . . ?
C6 S1 C5 C4 -124.83(16) . . . . ?
C6 C7 C8 C9 177.62(14) . . . . ?
C7 N2 C11 C10 0.6(3) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 N2 -0.9(3) . . . . ?
C11 N2 C7 C6 -178.45(15) . . . . ?
C11 N2 C7 C8 0.4(2) . . . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1888190'
loop_
_audit_author_name
_audit_author_address
'Jiangwei Zhang'
;DICP
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 Ag N2 O2 S, Cl O4'
_chemical_formula_sum            'C11 H10 Ag Cl N2 O6 S'
_chemical_formula_weight         441.59
_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'
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      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                   8.1846(4)
_cell_length_b                   9.1335(6)
_cell_length_c                   10.3479(6)
_cell_angle_alpha                85.194(4)
_cell_angle_beta                 79.853(4)
_cell_angle_gamma                70.598(4)
_cell_volume                     717.94(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.672
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.8415.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10713
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.975
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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                2452
_reflns_number_total             3355
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    ?
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.059
_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)+(0.0278P)²+0.3090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_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 1.000000 0.000000 0.000000 0.05636(13) Uani 1 2 d S T P . .
Ag2 Ag 0.500000 0.500000 0.500000 0.07222(16) Uani 1 2 d S T P . .
S1 S 0.70996(10) 0.17557(10) 0.31254(8) 0.0494(2) Uani 1 1 d . . . . .
O1 O 0.7702(3) 0.2375(4) 0.4091(2) 0.0828(9) Uani 1 1 d . . . . .
O2 O 0.7935(3) 0.0157(3) 0.2760(3) 0.0857(10) Uani 1 1 d . . . . .
O3 O 0.4978(4) 0.7125(3) 0.2731(3) 0.0741(8) Uani 1 1 d . . . . .
O4 O 0.1997(4) 0.7644(4) 0.2767(3) 0.1108(13) Uani 1 1 d . . . . .
O5 O 0.3618(5) 0.8677(3) 0.1101(3) 0.0922(10) Uani 1 1 d . . . . .
O6 O 0.4000(3) 0.6060(2) 0.1163(2) 0.0579(6) Uani 1 1 d . . . . .
N1 N 1.0252(3) 0.2075(3) 0.0672(2) 0.0390(6) Uani 1 1 d . . . . .
N2 N 0.3906(3) 0.3309(3) 0.4352(2) 0.0400(6) Uani 1 1 d . . . . .
C1 C 1.1828(4) 0.2275(4) 0.0424(3) 0.0470(8) Uani 1 1 d . . . . .
H1 H 1.274751 0.153404 -0.006548 0.056 Uiso 1 1 calc R . . . .
C2 C 1.2158(4) 0.3517(4) 0.0854(3) 0.0489(8) Uani 1 1 d . . . . .
H2 H 1.327397 0.360925 0.066929 0.059 Uiso 1 1 calc R . . . .
C3 C 1.0797(5) 0.4617(4) 0.1564(3) 0.0489(8) Uani 1 1 d . . . . .
H3 H 1.097578 0.547262 0.186761 0.059 Uiso 1 1 calc R . . . .
C4 C 0.9168(4) 0.4440(3) 0.1820(3) 0.0441(7) Uani 1 1 d . . . . .
H4 H 0.823268 0.518040 0.229657 0.053 Uiso 1 1 calc R . . . .
C5 C 0.8926(3) 0.3164(3) 0.1369(3) 0.0338(6) Uani 1 1 d . . . . .
C6 C 0.7171(4) 0.2922(3) 0.1673(3) 0.0377(6) Uani 1 1 d . . . . .
H6A H 0.699062 0.241381 0.094967 0.045 Uiso 1 1 calc R . . . .
H6B H 0.624746 0.391544 0.179336 0.045 Uiso 1 1 calc R . . . .
C7 C 0.4817(4) 0.2018(3) 0.3679(3) 0.0382(6) Uani 1 1 d . . . . .
C8 C 0.4141(4) 0.0902(4) 0.3441(3) 0.0500(8) Uani 1 1 d . . . . .
H8 H 0.482500 0.004538 0.294443 0.060 Uiso 1 1 calc R . . . .
C9 C 0.2414(5) 0.1085(4) 0.3958(3) 0.0521(8) Uani 1 1 d . . . . .
H9 H 0.190579 0.035407 0.381364 0.063 Uiso 1 1 calc R . . . .
C10 C 0.1463(4) 0.2362(4) 0.4687(3) 0.0499(8) Uani 1 1 d . . . . .
H10 H 0.030690 0.249675 0.506649 0.060 Uiso 1 1 calc R . . . .
C11 C 0.2239(4) 0.3441(4) 0.4851(3) 0.0499(8) Uani 1 1 d . . . . .
H11 H 0.157023 0.431269 0.533518 0.060 Uiso 1 1 calc R . . . .
Cl1 Cl 0.36379(9) 0.73703(8) 0.19578(7) 0.04080(18) 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 2.156(2) . ?
Ag1 N1 2.156(2) 2_755 ?
Ag2 N2 2.223(2) 2_666 ?
Ag2 N2 2.223(2) . ?
S1 O1 1.420(3) . ?
S1 O2 1.443(3) . ?
S1 C6 1.771(3) . ?
S1 C7 1.796(3) . ?
O3 Cl1 1.417(2) . ?
O4 Cl1 1.408(3) . ?
O5 Cl1 1.423(3) . ?
O6 Cl1 1.428(2) . ?
N1 C1 1.340(4) . ?
N1 C5 1.347(3) . ?
N2 C7 1.343(4) . ?
N2 C11 1.339(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(4) . ?
C5 C6 1.500(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.367(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(4) . ?
C11 H11 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 N1 180.0 . 2_755 ?
N2 Ag2 N2 180.0 2_666 . ?
O1 S1 O2 120.2(2) . . ?
O1 S1 C6 108.24(16) . . ?
O1 S1 C7 107.28(15) . . ?
O2 S1 C6 107.49(16) . . ?
O2 S1 C7 107.23(16) . . ?
C6 S1 C7 105.50(13) . . ?
C1 N1 Ag1 118.4(2) . . ?
C1 N1 C5 117.7(3) . . ?
C5 N1 Ag1 123.77(19) . . ?
C7 N2 Ag2 126.29(19) . . ?
C11 N2 Ag2 117.2(2) . . ?
C11 N2 C7 115.6(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 117.7(2) . . ?
C4 C5 C6 120.6(3) . . ?
S1 C6 H6A 109.9 . . ?
S1 C6 H6B 109.9 . . ?
C5 C6 S1 109.02(19) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 S1 115.8(2) . . ?
N2 C7 C8 124.7(3) . . ?
C8 C7 S1 119.5(2) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.1(3) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 123.7(3) . . ?
N2 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
O3 Cl1 O5 108.34(18) . . ?
O3 Cl1 O6 110.35(15) . . ?
O4 Cl1 O3 110.4(2) . . ?
O4 Cl1 O5 109.9(2) . . ?
O4 Cl1 O6 110.08(18) . . ?
O5 Cl1 O6 107.71(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 C1 C2 -177.1(2) . . . . ?
Ag1 N1 C5 C4 177.5(2) . . . . ?
Ag1 N1 C5 C6 -0.9(3) . . . . ?
Ag2 N2 C7 S1 -6.3(3) . . . . ?
Ag2 N2 C7 C8 171.3(2) . . . . ?
Ag2 N2 C11 C10 -170.7(3) . . . . ?
S1 C7 C8 C9 175.5(2) . . . . ?
O1 S1 C6 C5 48.3(2) . . . . ?
O1 S1 C7 N2 34.1(3) . . . . ?
O1 S1 C7 C8 -143.6(3) . . . . ?
O2 S1 C6 C5 -82.9(2) . . . . ?
O2 S1 C7 N2 164.5(2) . . . . ?
O2 S1 C7 C8 -13.2(3) . . . . ?
N1 C1 C2 C3 -0.7(5) . . . . ?
N1 C5 C6 S1 85.9(3) . . . . ?
N2 C7 C8 C9 -2.0(5) . . . . ?
C1 N1 C5 C4 -0.2(4) . . . . ?
C1 N1 C5 C6 -178.6(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C3 C4 C5 C6 178.1(3) . . . . ?
C4 C5 C6 S1 -92.5(3) . . . . ?
C5 N1 C1 C2 0.7(5) . . . . ?
C6 S1 C7 N2 -81.1(2) . . . . ?
C6 S1 C7 C8 101.2(3) . . . . ?
C7 S1 C6 C5 162.9(2) . . . . ?
C7 N2 C11 C10 -0.9(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 C11 1.8(5) . . . . ?
C9 C10 C11 N2 -1.2(5) . . . . ?
C11 N2 C7 S1 -175.0(2) . . . . ?
C11 N2 C7 C8 2.6(4) . . . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1888197'
loop_
_audit_author_name
_audit_author_address
'Jiangwei Zhang'
;DICP
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 Cl2 Cu N2 O3 S, 0.5(O)'
_chemical_formula_sum            'C11 H10 Cl2 Cu N2 O3.50 S'
_chemical_formula_weight         392.71
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      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                   7.6414(5)
_cell_length_b                   8.3115(6)
_cell_length_c                   12.1704(9)
_cell_angle_alpha                92.816(5)
_cell_angle_beta                 97.234(5)
_cell_angle_gamma                100.802(5)
_cell_volume                     751.12(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3418
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      5.166
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8400.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9700
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.043
_diffrn_reflns_theta_min         5.166
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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                2316
_reflns_number_total             3418
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    ?
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      0.957
_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)+(0.0494P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_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
Cu1 Cu 0.51926(5) 0.24938(5) 0.24141(4) 0.03780(15) Uani 1 1 d . . . . .
Cl1 Cl 0.59825(11) 0.01886(11) 0.18384(8) 0.0470(2) Uani 1 1 d . . . . .
Cl2 Cl 0.79833(11) 0.39973(11) 0.26932(9) 0.0513(3) Uani 1 1 d . . . . .
S1 S 0.23202(11) 0.17175(9) 0.41306(7) 0.0341(2) Uani 1 1 d . . . . .
O1 O 0.1696(4) 0.1696(3) 0.5195(2) 0.0505(6) Uani 1 1 d . . . . .
O2 O 0.3816(3) 0.0959(3) 0.3957(2) 0.0400(5) Uani 1 1 d . . . . .
O3 O 0.2623(3) 0.1951(3) 0.1689(2) 0.0402(5) Uani 1 1 d . . . . .
N1 N 0.4195(3) 0.4265(3) 0.3215(2) 0.0367(6) Uani 1 1 d . . . . .
N2 N 0.1797(4) 0.0377(3) 0.1481(2) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.4698(5) 0.5853(4) 0.3073(3) 0.0422(8) Uani 1 1 d . . . . .
H1 H 0.555904 0.616570 0.260776 0.051 Uiso 1 1 calc R . . . .
C2 C 0.3997(5) 0.7054(4) 0.3586(3) 0.0455(9) Uani 1 1 d . . . . .
H2 H 0.435787 0.815051 0.345209 0.055 Uiso 1 1 calc R . . . .
C3 C 0.2755(5) 0.6614(4) 0.4301(3) 0.0485(9) Uani 1 1 d . . . . .
H3 H 0.227834 0.740745 0.466352 0.058 Uiso 1 1 calc R . . . .
C4 C 0.2232(5) 0.4970(4) 0.4468(3) 0.0431(8) Uani 1 1 d . . . . .
H4 H 0.141301 0.463088 0.495492 0.052 Uiso 1 1 calc R . . . .
C5 C 0.2957(4) 0.3854(4) 0.3896(3) 0.0325(7) Uani 1 1 d . . . . .
C6 C 0.0405(4) 0.0836(4) 0.3139(3) 0.0383(8) Uani 1 1 d . . . . .
H6A H -0.050344 0.023184 0.353384 0.046 Uiso 1 1 calc R . . . .
H6B H -0.008726 0.172296 0.281009 0.046 Uiso 1 1 calc R . . . .
C7 C 0.0726(4) -0.0291(4) 0.2222(3) 0.0360(7) Uani 1 1 d . . . . .
C8 C -0.0101(5) -0.1913(4) 0.2038(3) 0.0483(9) Uani 1 1 d . . . . .
H8 H -0.082654 -0.239488 0.253832 0.058 Uiso 1 1 calc R . . . .
C9 C 0.0140(6) -0.2834(5) 0.1110(4) 0.0615(12) Uani 1 1 d . . . . .
H9 H -0.040006 -0.393950 0.099206 0.074 Uiso 1 1 calc R . . . .
C10 C 0.1184(6) -0.2098(5) 0.0366(4) 0.0575(11) Uani 1 1 d . . . . .
H10 H 0.130693 -0.268937 -0.027934 0.069 Uiso 1 1 calc R . . . .
C11 C 0.2044(5) -0.0496(5) 0.0575(3) 0.0474(9) Uani 1 1 d . . . . .
H11 H 0.279960 -0.001067 0.009134 0.057 Uiso 1 1 calc R . . . .
O0AA O 0.500000 0.500000 0.000000 0.311(8) Uiso 1 2 d S T 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
Cu1 Cl1 2.2213(9) . ?
Cu1 Cl2 2.2364(9) . ?
Cu1 O3 2.008(2) . ?
Cu1 N1 2.041(3) . ?
S1 O1 1.436(3) . ?
S1 O2 1.438(2) . ?
S1 C5 1.798(3) . ?
S1 C6 1.789(3) . ?
O3 N2 1.338(3) . ?
N1 C1 1.330(4) . ?
N1 C5 1.342(4) . ?
N2 C7 1.362(4) . ?
N2 C11 1.342(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.495(5) . ?
C7 C8 1.372(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(6) . ?
C11 H11 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
Cl1 Cu1 Cl2 95.59(4) . . ?
O3 Cu1 Cl1 97.22(7) . . ?
O3 Cu1 Cl2 153.79(7) . . ?
O3 Cu1 N1 80.29(10) . . ?
N1 Cu1 Cl1 166.20(8) . . ?
N1 Cu1 Cl2 92.24(8) . . ?
O1 S1 O2 119.61(15) . . ?
O1 S1 C5 105.36(16) . . ?
O1 S1 C6 106.04(16) . . ?
O2 S1 C5 107.16(14) . . ?
O2 S1 C6 110.05(15) . . ?
C6 S1 C5 108.09(15) . . ?
N2 O3 Cu1 119.53(18) . . ?
C1 N1 Cu1 122.3(2) . . ?
C1 N1 C5 117.2(3) . . ?
C5 N1 Cu1 120.5(2) . . ?
O3 N2 C7 117.6(3) . . ?
O3 N2 C11 120.4(3) . . ?
C11 N2 C7 122.0(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 S1 117.6(2) . . ?
N1 C5 C4 124.0(3) . . ?
C4 C5 S1 118.3(3) . . ?
S1 C6 H6A 108.2 . . ?
S1 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 S1 116.3(2) . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
N2 C7 C6 117.4(3) . . ?
N2 C7 C8 118.5(3) . . ?
C8 C7 C6 123.8(3) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
N2 C11 C10 119.9(4) . . ?
N2 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?

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
Cu1 O3 N2 C7 97.9(3) . . . . ?
Cu1 O3 N2 C11 -81.5(3) . . . . ?
Cu1 N1 C1 C2 178.2(3) . . . . ?
Cu1 N1 C5 S1 3.5(3) . . . . ?
Cu1 N1 C5 C4 179.5(3) . . . . ?
S1 C6 C7 N2 -65.9(4) . . . . ?
S1 C6 C7 C8 119.3(3) . . . . ?
O1 S1 C5 N1 154.6(3) . . . . ?
O1 S1 C5 C4 -21.7(3) . . . . ?
O1 S1 C6 C7 -139.9(3) . . . . ?
O2 S1 C5 N1 26.2(3) . . . . ?
O2 S1 C5 C4 -150.1(3) . . . . ?
O2 S1 C6 C7 -9.2(3) . . . . ?
O3 N2 C7 C6 6.4(4) . . . . ?
O3 N2 C7 C8 -178.5(3) . . . . ?
O3 N2 C11 C10 -179.5(3) . . . . ?
N1 C1 C2 C3 1.7(6) . . . . ?
N2 C7 C8 C9 -0.7(5) . . . . ?
C1 N1 C5 S1 -178.0(2) . . . . ?
C1 N1 C5 C4 -1.9(5) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 S1 178.7(3) . . . . ?
C3 C4 C5 N1 2.7(5) . . . . ?
C5 S1 C6 C7 107.5(3) . . . . ?
C5 N1 C1 C2 -0.3(5) . . . . ?
C6 S1 C5 N1 -92.4(3) . . . . ?
C6 S1 C5 C4 91.3(3) . . . . ?
C6 C7 C8 C9 174.0(3) . . . . ?
C7 N2 C11 C10 1.1(5) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C8 C9 C10 C11 3.3(6) . . . . ?
C9 C10 C11 N2 -3.2(6) . . . . ?
C11 N2 C7 C6 -174.2(3) . . . . ?
C11 N2 C7 C8 0.9(5) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1888195'
loop_
_audit_author_name
_audit_author_address
'Jiangwei Zhang'
;DICP
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 Ag F5 N2 O4 S'
_chemical_formula_sum            'C14 H10 Ag F5 N2 O4 S'
_chemical_formula_weight         505.17
_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.5906(5)
_cell_length_b                   15.3623(6)
_cell_length_c                   16.9588(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3540.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3295
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.334
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.8415.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.879
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49008
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.102
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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                3295
_reflns_number_total             3907
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+1.5492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C13, F1, F2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_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 0.13274(2) 0.56050(2) 0.75481(2) 0.04459(7) Uani 1 1 d . . . . .
S1 S 0.38534(3) 0.51529(4) 0.72801(3) 0.03737(11) Uani 1 1 d . . . . .
F1 F 0.1579(3) 0.7184(3) 0.50024(13) 0.1684(17) Uani 1 1 d . U . . .
F2 F 0.1841(3) 0.8322(2) 0.5705(2) 0.185(2) Uani 1 1 d . U . . .
F3 F 0.0190(2) 0.84353(14) 0.49483(13) 0.1110(9) Uani 1 1 d . . . . .
F4 F -0.0035(3) 0.8233(3) 0.61754(17) 0.200(2) Uani 1 1 d . . . . .
F5 F -0.0302(2) 0.7236(2) 0.5369(2) 0.1488(14) Uani 1 1 d . . . . .
O1 O 0.45205(12) 0.55465(11) 0.67241(10) 0.0493(4) Uani 1 1 d . . . . .
O2 O 0.29188(11) 0.48326(11) 0.69975(9) 0.0473(4) Uani 1 1 d . . . . .
O3 O 0.22944(16) 0.71538(15) 0.67211(15) 0.0771(6) Uani 1 1 d . . . . .
O4 O 0.09008(13) 0.64410(12) 0.65123(11) 0.0565(4) Uani 1 1 d . . . . .
N1 N 0.21452(13) 0.54170(12) 0.86810(10) 0.0404(4) Uani 1 1 d . . . . .
N2 N 0.54083(13) 0.43410(12) 0.78718(12) 0.0433(4) Uani 1 1 d . . . . .
C1 C 0.1660(2) 0.50499(19) 0.92910(14) 0.0547(6) Uani 1 1 d . . . . .
H1 H 0.098641 0.495248 0.924799 0.066 Uiso 1 1 calc R . . . .
C2 C 0.2141(3) 0.4815(2) 0.99799(15) 0.0664(8) Uani 1 1 d . . . . .
H2 H 0.178984 0.456598 1.039336 0.080 Uiso 1 1 calc R . . . .
C3 C 0.3115(3) 0.4946(2) 1.00495(15) 0.0640(7) Uani 1 1 d . . . . .
H3 H 0.344121 0.479089 1.051067 0.077 Uiso 1 1 calc R . . . .
C4 C 0.3632(2) 0.53174(18) 0.94255(15) 0.0539(6) Uani 1 1 d . . . . .
H4 H 0.430582 0.541442 0.946136 0.065 Uiso 1 1 calc R . . . .
C5 C 0.31128(16) 0.55399(13) 0.87449(12) 0.0381(4) Uani 1 1 d . . . . .
C6 C 0.36401(14) 0.59270(14) 0.80495(13) 0.0400(4) Uani 1 1 d . . . . .
H6A H 0.426636 0.616113 0.822361 0.048 Uiso 1 1 calc R . . . .
H6B H 0.325291 0.640525 0.784161 0.048 Uiso 1 1 calc R . . . .
C7 C 0.44541(15) 0.42474(13) 0.77402(12) 0.0369(4) Uani 1 1 d . . . . .
C8 C 0.39138(18) 0.35075(16) 0.79149(15) 0.0493(5) Uani 1 1 d . . . . .
H8 H 0.323958 0.347611 0.782546 0.059 Uiso 1 1 calc R . . . .
C9 C 0.4442(2) 0.28121(16) 0.82333(15) 0.0556(6) Uani 1 1 d . . . . .
H9 H 0.412094 0.229467 0.835544 0.067 Uiso 1 1 calc R . . . .
C10 C 0.5422(2) 0.28897(16) 0.83647(15) 0.0553(6) Uani 1 1 d . . . . .
H10 H 0.577715 0.242645 0.857381 0.066 Uiso 1 1 calc R . . . .
C11 C 0.58868(17) 0.36606(16) 0.81857(15) 0.0513(5) Uani 1 1 d . . . . .
H11 H 0.655705 0.371169 0.828598 0.062 Uiso 1 1 calc R . . . .
C12 C 0.15356(18) 0.70015(15) 0.63706(14) 0.0469(5) Uani 1 1 d . . . . .
C13 C 0.1324(2) 0.7584(2) 0.5648(2) 0.0724(8) Uani 1 1 d . U . . .
C14 C 0.0268(3) 0.7899(2) 0.55567(18) 0.0744(9) 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 O4 2.2519(17) . ?
Ag1 N1 2.2383(18) . ?
Ag1 N2 2.4161(19) 6_557 ?
S1 O1 1.4411(16) . ?
S1 O2 1.4440(15) . ?
S1 C6 1.789(2) . ?
S1 C7 1.792(2) . ?
F1 C13 1.303(5) . ?
F2 C13 1.337(4) . ?
F3 C14 1.325(3) . ?
F4 C14 1.238(4) . ?
F5 C14 1.318(4) . ?
O3 C12 1.213(3) . ?
O4 C12 1.242(3) . ?
N1 C1 1.351(3) . ?
N1 C5 1.333(3) . ?
N2 C7 1.324(3) . ?
N2 C11 1.341(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.345(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(3) . ?
C5 C6 1.503(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.356(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.545(4) . ?
C13 C14 1.522(5) . ?

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
O4 Ag1 N2 95.48(7) . 6_557 ?
N1 Ag1 O4 150.57(7) . . ?
N1 Ag1 N2 113.95(7) . 6_557 ?
O1 S1 O2 118.63(10) . . ?
O1 S1 C6 107.47(10) . . ?
O1 S1 C7 108.91(9) . . ?
O2 S1 C6 109.03(9) . . ?
O2 S1 C7 106.31(10) . . ?
C6 S1 C7 105.80(10) . . ?
C12 O4 Ag1 111.56(15) . . ?
C1 N1 Ag1 117.95(16) . . ?
C5 N1 Ag1 122.79(14) . . ?
C5 N1 C1 118.6(2) . . ?
C7 N2 Ag1 122.96(14) . 6_657 ?
C7 N2 C11 117.2(2) . . ?
C11 N2 Ag1 119.52(15) . 6_657 ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(3) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(3) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.1(2) . . ?
N1 C5 C6 117.56(18) . . ?
C4 C5 C6 120.3(2) . . ?
S1 C6 H6A 109.0 . . ?
S1 C6 H6B 109.0 . . ?
C5 C6 S1 112.74(15) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 S1 115.81(15) . . ?
N2 C7 C8 124.9(2) . . ?
C8 C7 S1 119.25(17) . . ?
C7 C8 H8 122.0 . . ?
C7 C8 C9 116.0(2) . . ?
C9 C8 H8 122.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C10 122.4(2) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
O3 C12 O4 129.0(2) . . ?
O3 C12 C13 115.8(2) . . ?
O4 C12 C13 115.2(2) . . ?
F1 C13 F2 108.7(4) . . ?
F1 C13 C12 110.1(3) . . ?
F1 C13 C14 108.4(3) . . ?
F2 C13 C12 109.6(3) . . ?
F2 C13 C14 103.6(3) . . ?
C14 C13 C12 116.1(3) . . ?
F3 C14 C13 110.6(3) . . ?
F4 C14 F3 112.0(3) . . ?
F4 C14 F5 109.2(4) . . ?
F4 C14 C13 111.0(3) . . ?
F5 C14 F3 104.2(3) . . ?
F5 C14 C13 109.5(3) . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1888196'
loop_
_audit_author_name
_audit_author_address
'Jiangwei Zhang'
;DICP
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 Cl2 Cu N2 O2 S'
_chemical_formula_sum            'C11 H10 Cl2 Cu N2 O2 S'
_chemical_formula_weight         368.71
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7548(5)
_cell_length_b                   13.6358(10)
_cell_length_c                   12.7451(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.228(4)
_cell_angle_gamma                90
_cell_volume                     1326.29(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2892
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.206
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0608 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.8758.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10524
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.839
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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                1922
_reflns_number_total             2892
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    ?
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      0.929
_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)+(0.0249P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_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
Cu1 Cu 0.66882(4) 0.21671(2) 0.54040(3) 0.03313(12) Uani 1 1 d . . . . .
Cl1 Cl 0.86634(9) 0.29965(5) 0.46213(6) 0.0447(2) Uani 1 1 d . . . . .
Cl2 Cl 0.45595(8) 0.14218(5) 0.61310(6) 0.04275(19) Uani 1 1 d . . . . .
S1 S 0.43195(8) 0.22508(5) 0.29179(5) 0.03369(17) Uani 1 1 d . . . . .
O1 O 0.2667(2) 0.19969(13) 0.22620(15) 0.0431(5) Uani 1 1 d . . . . .
O2 O 0.5342(2) 0.14961(13) 0.35144(15) 0.0447(5) Uani 1 1 d . . . . .
N1 N 0.4806(3) 0.31656(15) 0.48259(18) 0.0348(5) Uani 1 1 d . . . . .
N2 N 0.3429(2) 0.38950(15) 0.09856(17) 0.0300(5) Uani 1 1 d . . . . .
C1 C 0.4386(4) 0.3820(2) 0.5525(3) 0.0466(8) Uani 1 1 d . . . . .
H1 H 0.501028 0.381921 0.621857 0.056 Uiso 1 1 calc R . . . .
C2 C 0.3050(4) 0.4498(2) 0.5246(3) 0.0473(8) Uani 1 1 d . . . . .
H2 H 0.280479 0.495604 0.573948 0.057 Uiso 1 1 calc R . . . .
C3 C 0.2097(4) 0.4483(2) 0.4233(3) 0.0451(8) Uani 1 1 d . . . . .
H3 H 0.119504 0.493122 0.403094 0.054 Uiso 1 1 calc R . . . .
C4 C 0.2483(3) 0.3806(2) 0.3522(2) 0.0429(7) Uani 1 1 d . . . . .
H4 H 0.183553 0.377860 0.283451 0.051 Uiso 1 1 calc R . . . .
C5 C 0.3838(3) 0.31664(19) 0.3837(2) 0.0329(6) Uani 1 1 d . . . . .
C6 C 0.5621(3) 0.28310(19) 0.2077(2) 0.0365(6) Uani 1 1 d . . . . .
H6A H 0.680517 0.290159 0.247163 0.044 Uiso 1 1 calc R . . . .
H6B H 0.567385 0.240425 0.147473 0.044 Uiso 1 1 calc R . . . .
C7 C 0.4983(3) 0.38164(18) 0.16629(19) 0.0301(6) Uani 1 1 d . . . . .
C8 C 0.6014(3) 0.4634(2) 0.1970(2) 0.0381(7) Uani 1 1 d . . . . .
H8 H 0.707850 0.456611 0.243308 0.046 Uiso 1 1 calc R . . . .
C9 C 0.5459(4) 0.5544(2) 0.1587(2) 0.0400(7) Uani 1 1 d . . . . .
H9 H 0.614517 0.609538 0.178641 0.048 Uiso 1 1 calc R . . . .
C10 C 0.3892(4) 0.5631(2) 0.0913(2) 0.0400(7) Uani 1 1 d . . . . .
H10 H 0.348701 0.624022 0.064885 0.048 Uiso 1 1 calc R . . . .
C11 C 0.2928(3) 0.4800(2) 0.0634(2) 0.0343(6) Uani 1 1 d . . . . .
H11 H 0.186091 0.486533 0.017344 0.041 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
Cu1 Cl1 2.2723(8) . ?
Cu1 Cl2 2.2714(8) . ?
Cu1 N1 2.036(2) . ?
Cu1 N2 2.028(2) 4_666 ?
S1 O1 1.4426(18) . ?
S1 O2 1.4325(18) . ?
S1 C5 1.796(3) . ?
S1 C6 1.783(3) . ?
N1 C1 1.341(3) . ?
N1 C5 1.348(3) . ?
N2 C7 1.356(3) . ?
N2 C11 1.347(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.495(3) . ?
C7 C8 1.387(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(4) . ?
C11 H11 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
Cl2 Cu1 Cl1 175.68(3) . . ?
N1 Cu1 Cl1 90.23(6) . . ?
N1 Cu1 Cl2 85.45(6) . . ?
N2 Cu1 Cl1 93.39(6) 4_666 . ?
N2 Cu1 Cl2 90.93(6) 4_666 . ?
N2 Cu1 N1 176.04(8) 4_666 . ?
O1 S1 C5 106.17(11) . . ?
O1 S1 C6 107.34(12) . . ?
O2 S1 O1 119.11(11) . . ?
O2 S1 C5 108.24(12) . . ?
O2 S1 C6 108.58(12) . . ?
C6 S1 C5 106.79(12) . . ?
C1 N1 Cu1 116.60(18) . . ?
C1 N1 C5 117.4(2) . . ?
C5 N1 Cu1 125.69(18) . . ?
C7 N2 Cu1 129.39(16) . 4_565 ?
C11 N2 Cu1 113.52(16) . 4_565 ?
C11 N2 C7 117.1(2) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 S1 117.63(19) . . ?
N1 C5 C4 123.0(2) . . ?
C4 C5 S1 119.3(2) . . ?
S1 C6 H6A 108.5 . . ?
S1 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 S1 115.07(19) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
N2 C7 C6 119.8(2) . . ?
N2 C7 C8 121.2(2) . . ?
C8 C7 C6 119.0(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.5(3) . . ?
C11 C10 H10 120.8 . . ?
N2 C11 C10 124.1(3) . . ?
N2 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?

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
Cu1 N1 C1 C2 -175.9(2) . . . . ?
Cu1 N1 C5 S1 -3.6(3) . . . . ?
Cu1 N1 C5 C4 174.0(2) . . . . ?
Cu1 N2 C7 C6 0.5(3) 4_565 . . . ?
Cu1 N2 C7 C8 179.53(19) 4_565 . . . ?
Cu1 N2 C11 C10 -179.6(2) 4_565 . . . ?
S1 C6 C7 N2 -65.4(3) . . . . ?
S1 C6 C7 C8 115.5(2) . . . . ?
O1 S1 C5 N1 145.65(19) . . . . ?
O1 S1 C5 C4 -32.1(2) . . . . ?
O1 S1 C6 C7 68.3(2) . . . . ?
O2 S1 C5 N1 16.7(2) . . . . ?
O2 S1 C5 C4 -161.0(2) . . . . ?
O2 S1 C6 C7 -161.71(18) . . . . ?
N1 C1 C2 C3 1.8(4) . . . . ?
N2 C7 C8 C9 0.2(4) . . . . ?
C1 N1 C5 S1 -176.8(2) . . . . ?
C1 N1 C5 C4 0.8(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C4 C5 S1 178.4(2) . . . . ?
C3 C4 C5 N1 0.8(4) . . . . ?
C5 S1 C6 C7 -45.2(2) . . . . ?
C5 N1 C1 C2 -2.1(4) . . . . ?
C6 S1 C5 N1 -100.0(2) . . . . ?
C6 S1 C5 C4 82.2(2) . . . . ?
C6 C7 C8 C9 179.2(2) . . . . ?
C7 N2 C11 C10 0.5(4) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 N2 0.1(4) . . . . ?
C11 N2 C7 C6 -179.6(2) . . . . ?
C11 N2 C7 C8 -0.6(4) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1888192'
loop_
_audit_author_name
_audit_author_address
'Jiangwei Zhang'
;DICP
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H10 Ag F3 N2 O4 S'
_chemical_formula_sum            'C13 H10 Ag F3 N2 O4 S'
_chemical_formula_weight         455.16
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.2069(6)
_cell_length_b                   10.3554(6)
_cell_length_c                   16.4755(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.116(4)
_cell_angle_gamma                90
_cell_volume                     1541.32(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3433
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.254
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.8415.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22585
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.974
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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                2015
_reflns_number_total             3433
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    ?
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      0.958
_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)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C12-O3 = C12-O4
 1.23 with sigma of 0.02
 C12-C13
 1.58 with sigma of 0.02
3. Rigid bond restraints
 F3, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C12)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_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 0.54256(4) 0.58877(3) 0.10824(2) 0.07208(19) Uani 1 1 d . . . . .
S1 S 0.44755(13) 0.40785(9) 0.31445(8) 0.0593(3) Uani 1 1 d . . . . .
F1 F 0.0057(4) 0.3921(4) 0.0593(3) 0.1302(15) Uani 1 1 d . . . . .
F2 F 0.1564(6) 0.2514(5) 0.1121(3) 0.1526(18) Uani 1 1 d . . . . .
F3 F 0.1146(13) 0.2965(7) -0.0289(4) 0.351(7) Uani 1 1 d . U . . .
O1 O 0.3152(3) 0.3363(3) 0.3178(2) 0.0760(9) Uani 1 1 d . . . . .
O2 O 0.4365(4) 0.5435(3) 0.2986(2) 0.0854(11) Uani 1 1 d . . . . .
O3 O 0.3597(7) 0.4218(6) 0.0283(4) 0.147(2) Uani 1 1 d D . . . .
O4 O 0.2282(12) 0.5069(8) 0.1185(5) 0.240(5) Uani 1 1 d D U . . .
N1 N 0.7166(4) 0.4852(3) 0.2018(2) 0.0645(10) Uani 1 1 d . . . . .
N2 N 0.5864(4) 0.2719(3) 0.4423(2) 0.0594(9) Uani 1 1 d . . . . .
C1 C 0.8532(6) 0.5262(6) 0.2070(3) 0.0797(14) Uani 1 1 d . . . . .
H1 H 0.868471 0.597503 0.175377 0.096 Uiso 1 1 calc R . . . .
C2 C 0.9727(6) 0.4721(6) 0.2551(4) 0.0881(16) Uani 1 1 d . . . . .
H2 H 1.066080 0.508563 0.259121 0.106 Uiso 1 1 calc R . . . .
C3 C 0.9534(6) 0.3628(6) 0.2977(4) 0.0844(16) Uani 1 1 d . . . . .
H3 H 1.033761 0.320856 0.329773 0.101 Uiso 1 1 calc R . . . .
C4 C 0.8106(5) 0.3154(5) 0.2920(3) 0.0669(12) Uani 1 1 d . . . . .
H4 H 0.794606 0.240124 0.319808 0.080 Uiso 1 1 calc R . . . .
C5 C 0.6929(5) 0.3798(4) 0.2451(3) 0.0579(11) Uani 1 1 d . . . . .
C6 C 0.5416(5) 0.3329(4) 0.2418(3) 0.0607(11) Uani 1 1 d . . . . .
H6A H 0.544985 0.240536 0.251633 0.073 Uiso 1 1 calc R . . . .
H6B H 0.484834 0.347266 0.186479 0.073 Uiso 1 1 calc R . . . .
C7 C 0.5734(5) 0.3900(4) 0.4112(3) 0.0582(10) Uani 1 1 d . . . . .
C8 C 0.6536(6) 0.4941(5) 0.4472(4) 0.0813(14) Uani 1 1 d . . . . .
H8 H 0.643237 0.574629 0.421829 0.098 Uiso 1 1 calc R . . . .
C9 C 0.7489(7) 0.4770(7) 0.5212(4) 0.0939(18) Uani 1 1 d . . . . .
H9 H 0.801974 0.546005 0.548435 0.113 Uiso 1 1 calc R . . . .
C10 C 0.7635(7) 0.3556(8) 0.5537(4) 0.0976(19) Uani 1 1 d . . . . .
H10 H 0.829213 0.340385 0.603162 0.117 Uiso 1 1 calc R . . . .
C11 C 0.6815(6) 0.2554(6) 0.5136(3) 0.0795(14) Uani 1 1 d . . . . .
H11 H 0.692636 0.173370 0.536974 0.095 Uiso 1 1 calc R . . . .
C12 C 0.2591(8) 0.4286(8) 0.0583(6) 0.1263(19) Uani 1 1 d D U . . .
C13 C 0.1289(8) 0.3451(8) 0.0562(5) 0.1263(19) Uani 1 1 d D 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 O3 2.590(7) . ?
Ag1 O3 2.581(6) 3_665 ?
Ag1 N1 2.268(4) . ?
Ag1 N2 2.307(4) 2_655 ?
S1 O1 1.437(3) . ?
S1 O2 1.429(3) . ?
S1 C6 1.785(5) . ?
S1 C7 1.790(5) . ?
F1 C13 1.244(8) . ?
F2 C13 1.328(7) . ?
F3 C13 1.473(10) . ?
O3 C12 1.133(8) . ?
O4 C12 1.354(10) . ?
N1 C1 1.314(6) . ?
N1 C5 1.345(6) . ?
N2 C7 1.323(5) . ?
N2 C11 1.333(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.347(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(6) . ?
C5 C6 1.467(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.375(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.473(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
O3 Ag1 O3 80.2(2) . 3_665 ?
N1 Ag1 O3 109.58(17) . . ?
N1 Ag1 O3 104.65(17) . 3_665 ?
N1 Ag1 N2 151.84(13) . 2_655 ?
N2 Ag1 O3 97.25(16) 2_655 . ?
N2 Ag1 O3 87.81(17) 2_655 3_665 ?
O1 S1 C6 109.1(2) . . ?
O1 S1 C7 108.7(2) . . ?
O2 S1 O1 118.9(2) . . ?
O2 S1 C6 109.4(2) . . ?
O2 S1 C7 106.0(2) . . ?
C6 S1 C7 103.8(2) . . ?
Ag1 O3 Ag1 99.8(2) . 3_665 ?
C12 O3 Ag1 146.6(7) . 3_665 ?
C12 O3 Ag1 104.0(7) . . ?
C1 N1 Ag1 115.7(3) . . ?
C1 N1 C5 118.6(4) . . ?
C5 N1 Ag1 125.4(3) . . ?
C7 N2 Ag1 128.2(3) . 2_645 ?
C7 N2 C11 117.1(4) . . ?
C11 N2 Ag1 114.7(3) . 2_645 ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.5(5) . . ?
C2 C1 H1 117.7 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.3(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.0(4) . . ?
N1 C5 C6 119.9(4) . . ?
C4 C5 C6 120.0(4) . . ?
S1 C6 H6A 108.7 . . ?
S1 C6 H6B 108.7 . . ?
C5 C6 S1 114.3(3) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 S1 115.9(3) . . ?
N2 C7 C8 123.8(5) . . ?
C8 C7 S1 120.3(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(6) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(5) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(5) . . ?
C11 C10 H10 119.9 . . ?
N2 C11 C10 122.2(5) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
O3 C12 O4 131.5(11) . . ?
O3 C12 C13 133.1(10) . . ?
O4 C12 C13 94.7(8) . . ?
F1 C13 F2 108.2(6) . . ?
F1 C13 F3 104.9(8) . . ?
F1 C13 C12 120.9(8) . . ?
F2 C13 F3 112.4(7) . . ?
F2 C13 C12 111.5(6) . . ?
F3 C13 C12 98.3(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
Ag1 O3 C12 O4 -130.8(11) 3_665 . . . ?
Ag1 O3 C12 O4 3.3(11) . . . . ?
Ag1 O3 C12 C13 -165.1(8) . . . . ?
Ag1 O3 C12 C13 60.8(15) 3_665 . . . ?
Ag1 N1 C1 C2 -175.8(5) . . . . ?
Ag1 N1 C5 C4 171.4(3) . . . . ?
Ag1 N1 C5 C6 -8.0(6) . . . . ?
Ag1 N2 C7 S1 -3.9(5) 2_645 . . . ?
Ag1 N2 C7 C8 178.4(4) 2_645 . . . ?
Ag1 N2 C11 C10 -177.7(5) 2_645 . . . ?
S1 C7 C8 C9 -180.0(5) . . . . ?
O1 S1 C6 C5 -167.8(3) . . . . ?
O1 S1 C7 N2 43.6(4) . . . . ?
O1 S1 C7 C8 -138.7(4) . . . . ?
O2 S1 C6 C5 60.7(4) . . . . ?
O2 S1 C7 N2 172.4(4) . . . . ?
O2 S1 C7 C8 -9.8(5) . . . . ?
O3 C12 C13 F1 -146.0(10) . . . . ?
O3 C12 C13 F2 85.2(12) . . . . ?
O3 C12 C13 F3 -32.9(11) . . . . ?
O4 C12 C13 F1 42.7(9) . . . . ?
O4 C12 C13 F2 -86.1(8) . . . . ?
O4 C12 C13 F3 155.7(6) . . . . ?
N1 C1 C2 C3 4.2(9) . . . . ?
N1 C5 C6 S1 -86.2(5) . . . . ?
N2 C7 C8 C9 -2.4(8) . . . . ?
C1 N1 C5 C4 -1.6(7) . . . . ?
C1 N1 C5 C6 178.9(4) . . . . ?
C1 C2 C3 C4 -2.5(9) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 N1 3.1(7) . . . . ?
C3 C4 C5 C6 -177.5(5) . . . . ?
C4 C5 C6 S1 94.4(4) . . . . ?
C5 N1 C1 C2 -2.1(8) . . . . ?
C6 S1 C7 N2 -72.4(4) . . . . ?
C6 S1 C7 C8 105.3(4) . . . . ?
C7 S1 C6 C5 -52.1(4) . . . . ?
C7 N2 C11 C10 -0.1(8) . . . . ?
C7 C8 C9 C10 2.5(9) . . . . ?
C8 C9 C10 C11 -1.6(9) . . . . ?
C9 C10 C11 N2 0.4(10) . . . . ?
C11 N2 C7 S1 178.8(4) . . . . ?
C11 N2 C7 C8 1.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
