# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Comp3_D4Ag2C3N3
_database_code_depnum_ccdc_archive 'CCDC 2162574'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C1.50 Ag N1.50, 2(C13 H7 N S6)'
_chemical_formula_sum            'C27.50 H14 Ag N3.50 S12'
_chemical_formula_weight         886.01

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

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

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

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

_cell_length_a                   5.0082(5)
_cell_length_b                   5.8251(6)
_cell_length_c                   27.1828(18)
_cell_angle_alpha                89.569(5)
_cell_angle_beta                 87.332(4)
_cell_angle_gamma                85.969(4)
_cell_volume                     790.18(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    866
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      24.89

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_F_000             442
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.460
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5949
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.001
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             3163
_reflns_number_gt                1593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3163
_refine_ls_number_parameters     203
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.899
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S5 S 0.5795(3) 0.0657(2) 0.84797(4) 0.0335(4) Uani 1 1 d . . . . .
S3 S 0.2184(3) -0.0451(2) 0.75668(4) 0.0366(4) Uani 1 1 d . . . . .
S6 S 0.7556(3) 0.4773(2) 0.79486(4) 0.0378(4) Uani 1 1 d . . . . .
S4 S 0.4052(3) 0.3590(2) 0.70383(4) 0.0398(4) Uani 1 1 d . . . . .
S1 S -0.1185(3) -0.1889(3) 0.67908(5) 0.0480(4) Uani 1 1 d . . . . .
S2 S 0.1053(4) 0.2901(3) 0.61519(5) 0.0518(5) Uani 1 1 d . . . . .
N1 N 1.5020(11) 0.7472(9) 0.95702(16) 0.0539(14) Uani 1 1 d . . . . .
C1 C -0.1886(14) -0.0958(12) 0.6185(2) 0.063(2) Uani 1 1 d . . . . .
H1A H -0.2334 -0.2314 0.5996 0.076 Uiso 1 1 calc R U . . .
H1B H -0.3507 0.0118 0.6206 0.076 Uiso 1 1 calc R U . . .
C2 C 0.0177(16) 0.0152(13) 0.5908(2) 0.080(3) Uani 1 1 d . . . . .
H2A H -0.0405 0.0407 0.5568 0.097 Uiso 1 1 calc R U . . .
H2B H 0.1812 -0.0908 0.5890 0.097 Uiso 1 1 calc R U . . .
C3 C 0.0929(11) 0.0111(9) 0.69856(17) 0.0330(13) Uani 1 1 d . . . . .
C4 C 0.1794(11) 0.1973(9) 0.67432(16) 0.0353(14) Uani 1 1 d . . . . .
C5 C 0.4145(10) 0.1884(9) 0.75721(15) 0.0296(13) Uani 1 1 d . . . . .
C6 C 0.5635(10) 0.2382(9) 0.79544(16) 0.0277(12) Uani 1 1 d . . . . .
C7 C 0.8035(10) 0.2270(8) 0.87756(16) 0.0264(12) Uani 1 1 d . . . . .
C8 C 0.8911(10) 0.4201(9) 0.85234(15) 0.0253(12) Uani 1 1 d . . . . .
C9 C 0.8989(10) 0.1705(9) 0.92365(15) 0.0340(14) Uani 1 1 d . . . . .
H9 H 0.8405 0.0397 0.9410 0.041 Uiso 1 1 calc R U . . .
C10 C 1.0694(10) 0.5555(9) 0.87292(16) 0.0288(12) Uani 1 1 d . . . . .
H10 H 1.1274 0.6876 0.8560 0.035 Uiso 1 1 calc R U . . .
C11 C 1.0777(10) 0.3057(9) 0.94365(16) 0.0347(14) Uani 1 1 d . . . . .
H11 H 1.1442 0.2680 0.9751 0.042 Uiso 1 1 calc R U . . .
C12 C 1.1630(10) 0.4968(9) 0.91859(16) 0.0291(12) Uani 1 1 d . . . . .
C13 C 1.3491(12) 0.6371(10) 0.94018(17) 0.0370(14) Uani 1 1 d . . . . .
Ag1 Ag 0.5000 0.5000 0.5000 0.1791(8) Uani 1 2 d S . P . .
C14 C 0.177(4) 0.432(4) 0.4899(7) 0.068(5) Uiso 0.375 1 d D . P . .
C15 C 0.518(4) 0.167(3) 0.4989(6) 0.069(6) Uiso 0.375 1 d D . P . .
N3 N -0.042(4) 0.452(3) 0.4983(7) 0.070(5) Uiso 0.375 1 d D . P . .
N4 N 0.553(5) -0.032(4) 0.4977(8) 0.081(5) Uiso 0.375 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S5 C7 1.741(5) . ?
S5 C6 1.741(5) . ?
S3 C5 1.733(5) . ?
S3 C3 1.748(5) . ?
S6 C6 1.747(5) . ?
S6 C8 1.753(5) . ?
S4 C4 1.748(5) . ?
S4 C5 1.753(5) . ?
S1 C3 1.730(5) . ?
S1 C1 1.772(6) . ?
S2 C4 1.740(5) . ?
S2 C2 1.826(7) . ?
N1 C13 1.146(6) . ?
C1 C2 1.437(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.352(7) . ?
C5 C6 1.352(6) . ?
C7 C9 1.391(6) . ?
C7 C8 1.399(6) . ?
C8 C10 1.373(6) . ?
C9 C11 1.367(6) . ?
C9 H9 0.9500 . ?
C10 C12 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.430(7) . ?
Ag1 C14 1.73(2) 2_666 ?
Ag1 C14 1.73(2) . ?
Ag1 C15 1.934(18) . ?
Ag1 C15 1.934(18) 2_666 ?
Ag1 N3 2.29(2) 2_566 ?
Ag1 N3 2.29(2) 1_655 ?
C14 N3 0.96(3) 2_566 ?
C14 N3 1.108(17) . ?
C14 C14 1.94(3) 2_566 ?
C15 N4 0.89(3) 2_656 ?
C15 N4 1.164(18) . ?
C15 C15 1.97(4) 2_656 ?
N3 N3 0.73(3) 2_566 ?
N3 C14 0.96(3) 2_566 ?
N3 Ag1 2.29(2) 1_455 ?
N4 N4 0.64(4) 2_656 ?
N4 C15 0.89(3) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S5 C6 95.7(2) . . ?
C5 S3 C3 96.1(2) . . ?
C6 S6 C8 95.5(2) . . ?
C4 S4 C5 95.4(2) . . ?
C3 S1 C1 103.2(3) . . ?
C4 S2 C2 98.1(3) . . ?
C2 C1 S1 117.4(5) . . ?
C2 C1 H1A 108.0 . . ?
S1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
S1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 S2 115.7(5) . . ?
C1 C2 H2A 108.4 . . ?
S2 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
S2 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 S1 128.8(4) . . ?
C4 C3 S3 116.6(4) . . ?
S1 C3 S3 114.5(3) . . ?
C3 C4 S2 127.6(4) . . ?
C3 C4 S4 117.2(4) . . ?
S2 C4 S4 115.1(3) . . ?
C6 C5 S3 123.5(4) . . ?
C6 C5 S4 121.8(4) . . ?
S3 C5 S4 114.7(3) . . ?
C5 C6 S5 122.0(4) . . ?
C5 C6 S6 122.1(4) . . ?
S5 C6 S6 115.9(3) . . ?
C9 C7 C8 119.9(5) . . ?
C9 C7 S5 123.3(4) . . ?
C8 C7 S5 116.8(3) . . ?
C10 C8 C7 120.5(4) . . ?
C10 C8 S6 123.4(4) . . ?
C7 C8 S6 116.1(4) . . ?
C11 C9 C7 119.2(5) . . ?
C11 C9 H9 120.4 . . ?
C7 C9 H9 120.4 . . ?
C8 C10 C12 119.0(5) . . ?
C8 C10 H10 120.5 . . ?
C12 C10 H10 120.5 . . ?
C9 C11 C12 120.7(4) . . ?
C9 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C10 C12 C11 120.8(5) . . ?
C10 C12 C13 119.2(5) . . ?
C11 C12 C13 119.9(4) . . ?
N1 C13 C12 178.7(7) . . ?
C14 Ag1 C14 180.0 2_666 . ?
C14 Ag1 C15 104.8(9) 2_666 . ?
C14 Ag1 C15 75.2(10) . . ?
C14 Ag1 C15 75.2(10) 2_666 2_666 ?
C14 Ag1 C15 104.8(10) . 2_666 ?
C15 Ag1 C15 180.0 . 2_666 ?
C14 Ag1 N3 157.2(7) 2_666 2_566 ?
C14 Ag1 N3 22.8(7) . 2_566 ?
C15 Ag1 N3 95.6(8) . 2_566 ?
C15 Ag1 N3 84.4(8) 2_666 2_566 ?
C14 Ag1 N3 22.8(7) 2_666 1_655 ?
C14 Ag1 N3 157.2(7) . 1_655 ?
C15 Ag1 N3 84.4(8) . 1_655 ?
C15 Ag1 N3 95.6(8) 2_666 1_655 ?
N3 Ag1 N3 180.0(9) 2_566 1_655 ?
N3 C14 N3 41(2) 2_566 . ?
N3 C14 Ag1 113(2) 2_566 . ?
N3 C14 Ag1 151(2) . . ?
N3 C14 C14 21.8(12) 2_566 2_566 ?
N3 C14 C14 18.9(10) . 2_566 ?
Ag1 C14 C14 134.2(19) . 2_566 ?
N4 C15 N4 33(3) 2_656 . ?
N4 C15 Ag1 153(3) 2_656 . ?
N4 C15 Ag1 174(2) . . ?
N4 C15 C15 18.7(15) 2_656 2_656 ?
N4 C15 C15 14.1(12) . 2_656 ?
Ag1 C15 C15 172(2) . 2_656 ?
N3 N3 C14 80(3) 2_566 2_566 ?
N3 N3 C14 59(2) 2_566 . ?
C14 N3 C14 139(2) 2_566 . ?
N3 N3 Ag1 122(4) 2_566 1_455 ?
C14 N3 Ag1 44(2) 2_566 1_455 ?
C14 N3 Ag1 169.2(16) . 1_455 ?
N4 N4 C15 98(5) 2_656 2_656 ?
N4 N4 C15 49(3) 2_656 . ?
C15 N4 C15 147(3) 2_656 . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_Comp5_S174Hg2SCN3
_database_code_depnum_ccdc_archive 'CCDC 2162575'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H14 Hg N5 S15'
_chemical_formula_weight         1113.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   4.9082(5)
_cell_length_b                   5.8283(4)
_cell_length_c                   30.957(2)
_cell_angle_alpha                94.893(4)
_cell_angle_beta                 90.969(5)
_cell_angle_gamma                94.432(5)
_cell_volume                     879.46(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1837
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      21.41

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_F_000             543
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.301
_shelx_estimated_absorpt_T_min   0.177
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8709
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.303
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3281
_reflns_number_gt                1966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1076P)²+0.4223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3281
_refine_ls_number_parameters     223
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2135
_refine_ls_wR_factor_gt          0.1948
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.0000 0.5000 0.1046(5) Uani 1 2 d S . P . .
S7 S 0.413(3) 0.1326(12) 0.4327(2) 0.305(10) Uani 0.85 1 d D . P . .
C14 C 0.476(6) 0.419(4) 0.4419(7) 0.130(9) Uani 0.85 1 d D . P . .
N2 N 0.505(5) 0.606(3) 0.4457(6) 0.139(8) Uani 0.85 1 d D . P . .
S8 S 0.985(3) 0.1398(16) 0.4624(3) 0.1046(5) Uani 0.4 1 d D . P . .
C15 C 0.956(7) 0.427(3) 0.4711(13) 0.130(9) Uani 0.4 1 d D . P . .
N3 N 0.971(6) 0.621(3) 0.4806(11) 0.139(8) Uani 0.4 1 d D . P . .
S1 S 1.1467(6) 0.1586(5) 0.71185(10) 0.0514(8) Uani 1 1 d . . . . .
S2 S 0.9234(7) 0.6074(5) 0.65610(9) 0.0533(8) Uani 1 1 d . . . . .
S3 S 0.8020(5) 0.3378(4) 0.78151(8) 0.0383(6) Uani 1 1 d . . . . .
S4 S 0.6144(6) 0.7182(4) 0.73521(8) 0.0406(7) Uani 1 1 d . . . . .
S5 S 0.4357(5) 0.4939(4) 0.86324(8) 0.0369(6) Uani 1 1 d . . . . .
S6 S 0.2622(6) 0.8814(4) 0.81640(8) 0.0395(6) Uani 1 1 d . . . . .
N1 N -0.497(2) 1.2251(19) 0.9627(4) 0.063(3) Uani 1 1 d . . . . .
C1 C 1.211(3) 0.224(2) 0.6572(4) 0.061(3) Uani 1 1 d . . . . .
H1A H 1.3741 0.3296 0.6577 0.073 Uiso 1 1 calc R U . . .
H1B H 1.2523 0.0823 0.6407 0.073 Uiso 1 1 calc R U . . .
C2 C 1.000(3) 0.322(2) 0.6344(4) 0.061(3) Uani 1 1 d . . . . .
H2A H 0.8343 0.2197 0.6345 0.073 Uiso 1 1 calc R U . . .
H2B H 1.0519 0.3298 0.6045 0.073 Uiso 1 1 calc R U . . .
C3 C 0.9335(19) 0.3686(16) 0.7295(3) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.847(2) 0.5456(16) 0.7085(3) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.6066(19) 0.5732(16) 0.7820(3) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.4504(17) 0.6425(15) 0.8162(3) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.2093(19) 0.6705(16) 0.8895(3) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.1217(19) 0.8529(16) 0.8675(3) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.108(2) 0.6354(17) 0.9308(3) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.1651 0.5148 0.9457 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0586(19) 0.9988(16) 0.8862(3) 0.033(2) Uani 1 1 d . . . . .
H10 H -0.1144 1.1210 0.8716 0.039 Uiso 1 1 calc R U . . .
C11 C -0.072(2) 0.7780(19) 0.9490(3) 0.045(3) Uani 1 1 d . . . . .
H11 H -0.1397 0.7540 0.9762 0.054 Uiso 1 1 calc R U . . .
C12 C -0.156(2) 0.9614(17) 0.9269(3) 0.038(2) Uani 1 1 d . . . . .
C13 C -0.346(3) 1.105(2) 0.9467(4) 0.049(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S7 2.326(7) 2_656 ?
Hg1 S7 2.326(7) . ?
Hg1 S8 2.764(13) . ?
Hg1 S8 2.764(13) 2_656 ?
Hg1 S8 2.965(13) 2_756 ?
Hg1 S8 2.965(13) 1_455 ?
S7 C14 1.67(2) . ?
S7 S8 2.310(17) 1_455 ?
C14 N2 1.08(2) . ?
S8 C15 1.687(16) . ?
S8 N3 2.15(3) 2_766 ?
S8 S7 2.310(17) 1_655 ?
S8 Hg1 2.965(13) 1_655 ?
C15 N3 1.141(16) . ?
C15 N3 1.58(5) 2_766 ?
C15 C15 1.95(7) 2_766 ?
N3 C15 1.58(5) 2_766 ?
N3 S8 2.15(3) 2_766 ?
S1 C3 1.730(10) . ?
S1 C1 1.793(13) . ?
S2 C4 1.731(10) . ?
S2 C2 1.808(13) . ?
S3 C5 1.733(11) . ?
S3 C3 1.763(10) . ?
S4 C5 1.738(10) . ?
S4 C4 1.752(10) . ?
S5 C7 1.737(10) . ?
S5 C6 1.757(9) . ?
S6 C6 1.729(10) . ?
S6 C8 1.751(9) . ?
N1 C13 1.145(14) . ?
C1 C2 1.429(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.357(14) . ?
C5 C6 1.369(13) . ?
C7 C8 1.401(14) . ?
C7 C9 1.406(14) . ?
C8 C10 1.375(14) . ?
C9 C11 1.356(15) . ?
C9 H9 0.9300 . ?
C10 C12 1.384(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.417(16) . ?

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
S7 Hg1 S7 180.0(3) 2_656 . ?
S7 Hg1 S8 110.2(4) 2_656 . ?
S7 Hg1 S8 69.8(4) . . ?
S7 Hg1 S8 69.8(4) 2_656 2_656 ?
S7 Hg1 S8 110.2(4) . 2_656 ?
S8 Hg1 S8 180.0 . 2_656 ?
S7 Hg1 S8 50.0(4) 2_656 2_756 ?
S7 Hg1 S8 130.0(4) . 2_756 ?
S8 Hg1 S8 62.1(3) . 2_756 ?
S8 Hg1 S8 117.9(3) 2_656 2_756 ?
S7 Hg1 S8 130.0(4) 2_656 1_455 ?
S7 Hg1 S8 50.0(4) . 1_455 ?
S8 Hg1 S8 117.9(3) . 1_455 ?
S8 Hg1 S8 62.1(3) 2_656 1_455 ?
S8 Hg1 S8 180.0 2_756 1_455 ?
C14 S7 S8 92.6(12) . 1_455 ?
C14 S7 Hg1 103.3(8) . . ?
S8 S7 Hg1 79.5(5) 1_455 . ?
N2 C14 S7 175(2) . . ?
C15 S8 N3 46.8(15) . 2_766 ?
C15 S8 S7 101.3(15) . 1_655 ?
N3 S8 S7 106.3(10) 2_766 1_655 ?
C15 S8 Hg1 96.8(16) . . ?
N3 S8 Hg1 83.0(10) 2_766 . ?
S7 S8 Hg1 161.4(4) 1_655 . ?
C15 S8 Hg1 112.3(12) . 1_655 ?
N3 S8 Hg1 80.0(8) 2_766 1_655 ?
S7 S8 Hg1 50.5(3) 1_655 1_655 ?
Hg1 S8 Hg1 117.9(3) . 1_655 ?
N3 C15 N3 90(3) . 2_766 ?
N3 C15 S8 170(3) . . ?
N3 C15 S8 82.2(16) 2_766 . ?
N3 C15 C15 55(2) . 2_766 ?
N3 C15 C15 35.9(15) 2_766 2_766 ?
S8 C15 C15 118(3) . 2_766 ?
C15 N3 C15 90(3) . 2_766 ?
C15 N3 S8 140(3) . 2_766 ?
C15 N3 S8 51.0(11) 2_766 2_766 ?
C3 S1 C1 102.3(5) . . ?
C4 S2 C2 98.7(6) . . ?
C5 S3 C3 95.5(5) . . ?
C5 S4 C4 95.4(5) . . ?
C7 S5 C6 94.9(5) . . ?
C6 S6 C8 96.0(5) . . ?
C2 C1 S1 117.4(10) . . ?
C2 C1 H1A 107.9 . . ?
S1 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
S1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 S2 115.0(9) . . ?
C1 C2 H2A 108.5 . . ?
S2 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
S2 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 S1 129.3(8) . . ?
C4 C3 S3 116.3(7) . . ?
S1 C3 S3 114.3(6) . . ?
C3 C4 S2 126.7(8) . . ?
C3 C4 S4 117.1(7) . . ?
S2 C4 S4 116.0(6) . . ?
C6 C5 S3 123.5(8) . . ?
C6 C5 S4 120.8(8) . . ?
S3 C5 S4 115.6(6) . . ?
C5 C6 S6 122.7(7) . . ?
C5 C6 S5 121.2(8) . . ?
S6 C6 S5 116.1(5) . . ?
C8 C7 C9 119.4(9) . . ?
C8 C7 S5 117.5(7) . . ?
C9 C7 S5 123.1(8) . . ?
C10 C8 C7 120.6(9) . . ?
C10 C8 S6 123.9(8) . . ?
C7 C8 S6 115.5(7) . . ?
C11 C9 C7 119.8(10) . . ?
C11 C9 H9 120.1 . . ?
C7 C9 H9 120.1 . . ?
C8 C10 C12 119.1(9) . . ?
C8 C10 H10 120.4 . . ?
C12 C10 H10 120.4 . . ?
C9 C11 C12 120.4(10) . . ?
C9 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C10 C12 C11 120.7(9) . . ?
C10 C12 C13 120.5(10) . . ?
C11 C12 C13 118.8(10) . . ?
N1 C13 C12 178.8(13) . . ?

_refine_diff_density_max         2.088
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.161

# start Validation Reply Form
_vrf_PLAT043_Comp5_S174Hg2SCN3   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      29.04 Check 
RESPONSE: ...
;
_vrf_PLAT250_Comp5_S174Hg2SCN3   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        7.0 Note  
RESPONSE: ...
;
# end Validation Reply Form



####################################################################### 
# 
# 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_Comp2_S129AgC2N2XH2O
_database_code_depnum_ccdc_archive 'CCDC 2162578'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H14 Ag0.50 N4 S12'
_chemical_formula_weight         833.08

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

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

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

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

_cell_length_a                   4.9247(5)
_cell_length_b                   5.8358(6)
_cell_length_c                   27.238(3)
_cell_angle_alpha                89.421(5)
_cell_angle_beta                 86.821(6)
_cell_angle_gamma                85.326(6)
_cell_volume                     779.00(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3324
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.06

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.176
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7628
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.503
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2908
_reflns_number_gt                2434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1932P)²+8.7952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2908
_refine_ls_number_parameters     205
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.1021
_refine_ls_wR_factor_ref         0.3151
_refine_ls_wR_factor_gt          0.3053
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equivAg
_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 0.5000 0.5000 0.162(3) Uani 0.5 2 d S . P . .
C14 C 0.515(7) 0.787(3) 0.4954(14) 0.086(9) Uani 0.5 1 d D U P . .
N2 N 0.084(6) 0.513(7) 0.4952(15) 0.104(5) Uani 0.5 1 d . U P . .
N3 N 0.5000 1.0000 0.5000 0.104(5) Uani 1 2 d DS U P . .
S1 S 1.1184(5) 1.1879(4) 0.32142(9) 0.0330(6) Uani 1 1 d . . . . .
S2 S 0.8960(5) 0.7059(4) 0.38501(8) 0.0331(6) Uani 1 1 d . . . . .
S3 S 0.7800(4) 1.0459(3) 0.24392(7) 0.0245(5) Uani 1 1 d . . . . .
S4 S 0.5907(4) 0.6399(3) 0.29678(7) 0.0251(6) Uani 1 1 d . . . . .
S5 S 0.4201(4) 0.9332(3) 0.15222(7) 0.0227(5) Uani 1 1 d . . . . .
S6 S 0.2420(4) 0.5205(3) 0.20554(7) 0.0232(5) Uani 1 1 d . . . . .
N1 N -0.5032(17) 0.2502(13) 0.0427(3) 0.0371(18) Uani 1 1 d . . . . .
C1 C 1.196(2) 1.0923(19) 0.3816(4) 0.046(3) Uani 1 1 d . . . . .
H1A H 1.3579 0.9797 0.3790 0.056 Uiso 1 1 calc R U . . .
H1B H 1.2468 1.2254 0.4004 0.056 Uiso 1 1 calc R U . . .
C2 C 0.971(2) 0.984(2) 0.4102(4) 0.051(3) Uani 1 1 d . . . . .
H2A H 0.8034 1.0900 0.4105 0.061 Uiso 1 1 calc R U . . .
H2B H 1.0217 0.9606 0.4447 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9065(16) 0.9839(14) 0.3018(3) 0.0237(16) Uani 1 1 d . . . . .
C4 C 0.8197(16) 0.8013(14) 0.3260(3) 0.0230(16) Uani 1 1 d . . . . .
C5 C 0.5808(16) 0.8073(13) 0.2433(3) 0.0219(16) Uani 1 1 d . . . . .
C6 C 0.4319(16) 0.7623(12) 0.2059(3) 0.0201(15) Uani 1 1 d . . . . .
C7 C 0.1937(16) 0.7725(13) 0.1226(3) 0.0199(15) Uani 1 1 d . . . . .
C8 C 0.1100(15) 0.5789(13) 0.1482(3) 0.0199(15) Uani 1 1 d . . . . .
C9 C 0.1041(16) 0.8267(13) 0.0761(3) 0.0212(16) Uani 1 1 d . . . . .
H9 H 0.1682 0.9545 0.0585 0.025 Uiso 1 1 calc R U . . .
C10 C -0.0708(15) 0.4394(13) 0.1275(3) 0.0191(15) Uani 1 1 d . . . . .
H10 H -0.1286 0.3073 0.1445 0.023 Uiso 1 1 calc R U . . .
C11 C -0.0790(18) 0.6929(14) 0.0558(3) 0.0274(18) Uani 1 1 d . . . . .
H11 H -0.1473 0.7319 0.0246 0.033 Uiso 1 1 calc R U . . .
C12 C -0.1637(16) 0.4991(14) 0.0814(3) 0.0231(16) Uani 1 1 d . . . . .
C13 C -0.3543(18) 0.3614(14) 0.0592(3) 0.0263(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 C14 1.687(19) 2_666 ?
Ag1 C14 1.687(19) . ?
Ag1 N2 2.06(3) . ?
Ag1 N2 2.06(3) 2_666 ?
C14 N3 1.245(18) . ?
N2 N2 0.87(6) 2_566 ?
N3 C14 1.245(18) 2_676 ?
S1 C3 1.752(8) . ?
S1 C1 1.778(11) . ?
S2 C4 1.747(8) . ?
S2 C2 1.839(11) . ?
S3 C3 1.751(8) . ?
S3 C5 1.768(8) . ?
S4 C5 1.747(8) . ?
S4 C4 1.755(8) . ?
S5 C7 1.749(8) . ?
S5 C6 1.763(8) . ?
S6 C8 1.746(7) . ?
S6 C6 1.756(8) . ?
N1 C13 1.132(11) . ?
C1 C2 1.501(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.335(12) . ?
C5 C6 1.327(12) . ?
C7 C9 1.389(11) . ?
C7 C8 1.400(11) . ?
C8 C10 1.398(11) . ?
C9 C11 1.381(11) . ?
C9 H9 0.9500 . ?
C10 C12 1.391(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.445(11) . ?

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
C14 Ag1 C14 179.999(13) 2_666 . ?
C14 Ag1 N2 85.4(16) 2_666 . ?
C14 Ag1 N2 94.6(16) . . ?
C14 Ag1 N2 94.6(16) 2_666 2_666 ?
C14 Ag1 N2 85.4(16) . 2_666 ?
N2 Ag1 N2 180(2) . 2_666 ?
N3 C14 Ag1 169(3) . . ?
N2 N2 Ag1 156(6) 2_566 . ?
C14 N3 C14 180.00(18) . 2_676 ?
C3 S1 C1 103.5(5) . . ?
C4 S2 C2 97.9(5) . . ?
C3 S3 C5 95.3(4) . . ?
C5 S4 C4 95.8(4) . . ?
C7 S5 C6 96.0(4) . . ?
C8 S6 C6 95.5(4) . . ?
C2 C1 S1 115.2(8) . . ?
C2 C1 H1A 108.5 . . ?
S1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
S1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 S2 113.1(8) . . ?
C1 C2 H2A 108.9 . . ?
S2 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
S2 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 S3 117.6(6) . . ?
C4 C3 S1 128.8(6) . . ?
S3 C3 S1 113.4(5) . . ?
C3 C4 S2 128.0(6) . . ?
C3 C4 S4 117.2(6) . . ?
S2 C4 S4 114.8(4) . . ?
C6 C5 S4 122.9(6) . . ?
C6 C5 S3 123.0(6) . . ?
S4 C5 S3 114.1(4) . . ?
C5 C6 S6 122.1(6) . . ?
C5 C6 S5 122.8(6) . . ?
S6 C6 S5 115.1(4) . . ?
C9 C7 C8 120.9(7) . . ?
C9 C7 S5 123.2(6) . . ?
C8 C7 S5 116.0(6) . . ?
C10 C8 C7 120.2(7) . . ?
C10 C8 S6 122.4(6) . . ?
C7 C8 S6 117.4(6) . . ?
C11 C9 C7 119.4(7) . . ?
C11 C9 H9 120.3 . . ?
C7 C9 H9 120.3 . . ?
C12 C10 C8 118.2(7) . . ?
C12 C10 H10 120.9 . . ?
C8 C10 H10 120.9 . . ?
C9 C11 C12 119.8(7) . . ?
C9 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C10 C12 C11 121.5(7) . . ?
C10 C12 C13 119.8(7) . . ?
C11 C12 C13 118.7(7) . . ?
N1 C13 C12 178.4(9) . . ?

_refine_diff_density_max         3.600
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.242

# start Validation Reply Form
_vrf_PLAT430_Comp2_S129AgC2N2XH2O 
;
PROBLEM: Short Inter D...A Contact  N2       ..N2       .       0.88 Ang.  
RESPONSE: due to anion disorder along the layer.
;
_vrf_PLAT971_Comp2_S129AgC2N2XH2O 
;
PROBLEM: Check Calcd Resid. Dens.  0.77Ang From C14             3.75 eA-3  
RESPONSE: due to anion disorder along the layer.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_comp1_AgC2N2
_database_code_depnum_ccdc_archive 'CCDC 2162576'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13.50 H7 Ag0.25 N1.50 S6'
_chemical_formula_weight         409.53

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

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

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

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

_cell_length_a                   4.9017(4)
_cell_length_b                   5.7793(5)
_cell_length_c                   27.0165(15)
_cell_angle_alpha                89.533(5)
_cell_angle_beta                 87.164(4)
_cell_angle_gamma                84.996(4)
_cell_volume                     761.48(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1183
_cell_measurement_theta_min      3.78
_cell_measurement_theta_max      25.49

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.201
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5427
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.922
_reflns_number_total             5427
_reflns_number_gt                3901
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+49.0552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5427
_refine_ls_number_parameters     192
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.1352
_refine_ls_wR_factor_ref         0.3237
_refine_ls_wR_factor_gt          0.3116
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.6256(9) 1.1924(9) 0.32540(16) 0.0255(11) Uani 1 1 d . . . . .
S2 S 0.4015(9) 0.7021(9) 0.38923(15) 0.0249(11) Uani 1 1 d . . . . .
S3 S 0.2876(8) 1.0491(8) 0.24685(14) 0.0178(10) Uani 1 1 d . . . . .
S4 S 0.0967(9) 0.6423(8) 0.29990(15) 0.0216(11) Uani 1 1 d . . . . .
S5 S -0.0734(8) 0.9355(8) 0.15370(14) 0.0162(9) Uani 1 1 d . . . . .
S6 S -0.2501(8) 0.5227(8) 0.20732(14) 0.0181(10) Uani 1 1 d . . . . .
N1 N -0.999(3) 0.250(3) 0.0424(6) 0.032(4) Uani 1 1 d . . . . .
C1 C 0.702(4) 1.083(4) 0.3876(7) 0.042(6) Uani 1 1 d . . . . .
H1A H 0.8616 0.9665 0.3847 0.050 Uiso 1 1 calc R U . . .
H1B H 0.7546 1.2138 0.4076 0.050 Uiso 1 1 calc R U . . .
C2 C 0.478(4) 0.978(4) 0.4145(7) 0.047(7) Uani 1 1 d . . . . .
H2A H 0.3107 1.0878 0.4141 0.057 Uiso 1 1 calc R U . . .
H2B H 0.5250 0.9549 0.4495 0.057 Uiso 1 1 calc R U . . .
C3 C 0.413(3) 0.988(3) 0.3059(6) 0.018(3) Uani 1 1 d . . . . .
C4 C 0.327(3) 0.799(3) 0.3283(5) 0.017(4) Uani 1 1 d . . . . .
C5 C 0.089(3) 0.813(3) 0.2463(6) 0.018(3) Uani 1 1 d . . . . .
C6 C -0.057(3) 0.766(3) 0.2067(5) 0.012(3) Uani 1 1 d . . . . .
C7 C -0.296(3) 0.771(3) 0.1235(5) 0.019(4) Uani 1 1 d . . . . .
C8 C -0.388(3) 0.574(3) 0.1487(5) 0.014(3) Uani 1 1 d . . . . .
C9 C -0.390(4) 0.836(3) 0.0775(6) 0.025(4) Uani 1 1 d . . . . .
H9 H -0.3296 0.9687 0.0605 0.030 Uiso 1 1 calc R U . . .
C10 C -0.562(3) 0.445(3) 0.1279(6) 0.018(4) Uani 1 1 d . . . . .
H10 H -0.6214 0.3116 0.1447 0.022 Uiso 1 1 calc R U . . .
C11 C -0.580(3) 0.696(3) 0.0567(6) 0.017(2) Uani 1 1 d . . . . .
H11 H -0.6549 0.7355 0.0257 0.020 Uiso 1 1 calc R U . . .
C12 C -0.654(3) 0.503(3) 0.0827(6) 0.020(4) Uani 1 1 d . . . . .
C13 C -0.850(3) 0.360(3) 0.0606(5) 0.017(2) Uani 1 1 d . U . . .
Ag1 Ag 0.0000 0.5000 0.5000 0.0321(18) Uani 0.192(8) 2 d DS U P A 1
N3 N 0.0000 0.0000 0.5000 0.059(4) Uani 0.383(16) 2 d DS U P A 1
C15 C 0.00(3) 0.175(4) 0.484(2) 0.059(4) Uani 0.192(8) 1 d D U P A 1
Ag1A Ag 0.0161(19) 0.603(3) 0.4942(4) 0.0321(18) Uani 0.154(4) 1 d D . P A 2
C14A C 0.327(5) 0.637(7) 0.507(3) 0.059(4) Uani 0.308(8) 1 d D U P A 2
N2A N 0.5000 0.5000 0.5000 0.059(4) Uani 0.617(16) 2 d DS U P A 2


_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.

 Ag(CN)2 anion is disordered over two positions with occupancy parameter 
 refinement converged to a approximated 62:38 distribution.

;

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 C3 1.743(17) . ?
S1 C1 1.84(2) . ?
S2 C4 1.779(15) . ?
S2 C2 1.82(2) . ?
S3 C5 1.744(18) . ?
S3 C3 1.759(15) . ?
S4 C4 1.721(16) . ?
S4 C5 1.746(17) . ?
S5 C6 1.732(15) . ?
S5 C7 1.743(15) . ?
S6 C6 1.760(16) . ?
S6 C8 1.766(14) . ?
N1 C13 1.14(2) . ?
C1 C2 1.46(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.34(2) . ?
C5 C6 1.357(19) . ?
C7 C9 1.39(2) . ?
C7 C8 1.42(2) . ?
C8 C10 1.33(2) . ?
C9 C11 1.42(2) . ?
C9 H9 0.9500 . ?
C10 C12 1.35(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.47(2) . ?
Ag1 C15 1.93(3) . ?
Ag1 C15 1.93(3) 2_566 ?
N3 C15 1.10(3) . ?
N3 C15 1.10(3) 2_556 ?
Ag1A Ag1A 1.25(3) 2_566 ?
Ag1A C14A 1.61(3) . ?
Ag1A C14A 2.27(4) 2_566 ?
Ag1A N2A 2.407(9) . ?
C14A N2A 1.12(3) . ?
C14A Ag1A 2.27(3) 2_566 ?
N2A C14A 1.12(3) 2_666 ?
N2A Ag1A 2.407(9) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C1 101.2(8) . . ?
C4 S2 C2 98.1(10) . . ?
C5 S3 C3 95.2(8) . . ?
C4 S4 C5 94.8(8) . . ?
C6 S5 C7 96.1(8) . . ?
C6 S6 C8 96.4(7) . . ?
C2 C1 S1 115.3(13) . . ?
C2 C1 H1A 108.5 . . ?
S1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
S1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 S2 113.9(14) . . ?
C1 C2 H2A 108.8 . . ?
S2 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
S2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 S1 131.1(12) . . ?
C4 C3 S3 115.7(11) . . ?
S1 C3 S3 113.3(10) . . ?
C3 C4 S4 119.3(11) . . ?
C3 C4 S2 126.2(12) . . ?
S4 C4 S2 114.2(10) . . ?
C6 C5 S3 122.1(12) . . ?
C6 C5 S4 123.0(13) . . ?
S3 C5 S4 114.9(8) . . ?
C5 C6 S5 123.9(12) . . ?
C5 C6 S6 120.6(12) . . ?
S5 C6 S6 115.5(8) . . ?
C9 C7 C8 121.0(14) . . ?
C9 C7 S5 121.2(14) . . ?
C8 C7 S5 117.7(11) . . ?
C10 C8 C7 120.4(15) . . ?
C10 C8 S6 125.3(14) . . ?
C7 C8 S6 114.2(11) . . ?
C7 C9 C11 117.1(17) . . ?
C7 C9 H9 121.5 . . ?
C11 C9 H9 121.5 . . ?
C8 C10 C12 119.7(18) . . ?
C8 C10 H10 120.1 . . ?
C12 C10 H10 120.1 . . ?
C12 C11 C9 118.6(14) . . ?
C12 C11 H11 120.7 . . ?
C9 C11 H11 120.7 . . ?
C10 C12 C11 123.1(15) . . ?
C10 C12 C13 119.0(17) . . ?
C11 C12 C13 117.9(14) . . ?
N1 C13 C12 178.4(18) . . ?
C15 Ag1 C15 180.00(4) . 2_566 ?
C15 N3 C15 180.00(6) . 2_556 ?
N3 C15 Ag1 143(5) . . ?
Ag1A Ag1A C14A 105(2) 2_566 . ?
Ag1A Ag1A C14A 43.3(15) 2_566 2_566 ?
C14A Ag1A C14A 147.9(11) . 2_566 ?
Ag1A Ag1A N2A 86.6(9) 2_566 . ?
C14A Ag1A N2A 23.2(12) . . ?
C14A Ag1A N2A 128.2(11) 2_566 . ?
N2A C14A Ag1A 122(3) . . ?
N2A C14A Ag1A 96(2) . 2_566 ?
Ag1A C14A Ag1A 32.1(11) . 2_566 ?
C14A N2A C14A 180.00(3) . 2_666 ?
C14A N2A Ag1A 145.6(18) . 2_666 ?
C14A N2A Ag1A 34.4(18) 2_666 2_666 ?
C14A N2A Ag1A 34.4(18) . . ?
C14A N2A Ag1A 145.6(18) 2_666 . ?
Ag1A N2A Ag1A 180.0 2_666 . ?

_refine_diff_density_max         2.472
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.241

# start Validation Reply Form
_vrf_PLAT029_comp1_AgC2N2        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.922 Why?  
RESPONSE: The crystal quality was poor and the diffraction was weak.
Although several crystal were tested, better data could not be obteained.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_Comp4_AgS2C2N2
_database_code_depnum_ccdc_archive 'CCDC 2162577'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H14 Ag0.50 N3 S13'
_chemical_formula_weight         851.13

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   4.9143(2)
_cell_length_b                   54.6015(16)
_cell_length_c                   5.7336(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.395(2)
_cell_angle_gamma                90
_cell_volume                     1531.67(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1472
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.10

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             857
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.263
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8147
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2909
_reflns_number_gt                2061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+9.7486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2909
_refine_ls_number_parameters     212
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.3401(7) 0.2500 1.1966(6) 0.0207(12) Uani 0.227(3) 2 d S T P A 1
Ag1A Ag 0.1089(7) 0.2500 1.1041(6) 0.0294(11) Uani 0.273(3) 2 d S T P A 2
S7 S 0.643(2) 0.2500 0.979(3) 0.236(7) Uani 1 2 d S T P . .
C14 C 0.420(2) 0.2500 0.7736(17) 0.017(2) Uani 1 2 d DS TU P A .
N2 N 0.425(4) 0.2500 0.581(3) 0.097(5) Uani 1 2 d DS TU P . .
S1 S -0.2093(4) 0.33947(3) 0.7027(3) 0.0243(5) Uani 1 1 d . . . . .
S2 S -0.0026(4) 0.30728(3) 0.2198(3) 0.0263(5) Uani 1 1 d . . . . .
S3 S 0.1508(4) 0.37809(3) 0.5558(3) 0.0185(4) Uani 1 1 d . . . . .
S4 S 0.3289(4) 0.35141(3) 0.1504(3) 0.0196(4) Uani 1 1 d . . . . .
S5 S 0.5327(4) 0.42396(3) 0.4399(3) 0.0183(4) Uani 1 1 d . . . . .
S6 S 0.6997(4) 0.39721(3) 0.0262(3) 0.0191(4) Uani 1 1 d . . . . .
N1 N 1.4875(14) 0.47933(11) -0.2488(12) 0.0296(15) Uani 1 1 d . . . . .
C1 C -0.3101(16) 0.30934(13) 0.6013(15) 0.0283(18) Uani 1 1 d . . . . .
H1A H -0.3729 0.3000 0.7339 0.034 Uiso 1 1 calc R U . . .
H1B H -0.4668 0.3109 0.4804 0.034 Uiso 1 1 calc R U . . .
C2 C -0.0833(16) 0.29498(13) 0.4988(14) 0.0291(18) Uani 1 1 d . . . . .
H2A H -0.1407 0.2777 0.4776 0.035 Uiso 1 1 calc R U . . .
H2B H 0.0829 0.2953 0.6106 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0076(14) 0.34908(11) 0.4959(12) 0.0177(14) Uani 1 1 d . . . . .
C4 C 0.0893(15) 0.33693(12) 0.3126(12) 0.0203(15) Uani 1 1 d . . . . .
C5 C 0.3498(14) 0.37825(11) 0.3181(11) 0.0152(14) Uani 1 1 d . . . . .
C6 C 0.5079(13) 0.39736(11) 0.2681(11) 0.0149(14) Uani 1 1 d . . . . .
C7 C 0.7659(14) 0.43870(12) 0.2764(12) 0.0164(14) Uani 1 1 d . . . . .
C8 C 0.8459(14) 0.42611(11) 0.0822(12) 0.0168(14) Uani 1 1 d . . . . .
C9 C 0.8723(14) 0.46187(11) 0.3341(12) 0.0177(15) Uani 1 1 d . . . . .
H9 H 0.8180 0.4704 0.4665 0.021 Uiso 1 1 calc R U . . .
C10 C 1.0332(14) 0.43645(12) -0.0562(11) 0.0169(14) Uani 1 1 d . . . . .
H10 H 1.0896 0.4279 -0.1880 0.020 Uiso 1 1 calc R U . . .
C11 C 1.0573(14) 0.47223(12) 0.1964(12) 0.0190(15) Uani 1 1 d . . . . .
H11 H 1.1310 0.4880 0.2333 0.023 Uiso 1 1 calc R U . . .
C12 C 1.1355(14) 0.45949(12) 0.0032(12) 0.0169(15) Uani 1 1 d . . . . .
C13 C 1.3300(14) 0.47050(12) -0.1385(12) 0.0172(15) 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 S7 2.034(15) . ?
Ag1 N2 2.207(16) 1_556 ?
Ag1 C14 2.493(10) . ?
Ag1A S7 2.333(11) 1_455 ?
Ag1A C14 2.544(10) . ?
Ag1A S7 2.788(13) . ?
S7 C14 1.531(14) . ?
S7 Ag1A 2.332(10) 1_655 ?
C14 N2 1.104(14) . ?
N2 Ag1 2.207(16) 1_554 ?
S1 C3 1.747(7) . ?
S1 C1 1.799(7) . ?
S2 C4 1.750(7) . ?
S2 C2 1.813(8) . ?
S3 C5 1.751(7) . ?
S3 C3 1.754(7) . ?
S4 C5 1.750(6) . ?
S4 C4 1.756(7) . ?
S5 C7 1.744(7) . ?
S5 C6 1.753(6) . ?
S6 C6 1.749(6) . ?
S6 C8 1.751(7) . ?
N1 C13 1.151(9) . ?
C1 C2 1.525(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.336(10) . ?
C5 C6 1.347(9) . ?
C7 C8 1.396(9) . ?
C7 C9 1.397(9) . ?
C8 C10 1.391(9) . ?
C9 C11 1.380(9) . ?
C9 H9 0.9500 . ?
C10 C12 1.385(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.443(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S7 Ag1 N2 122.3(6) . 1_556 ?
S7 Ag1 C14 37.9(4) . . ?
N2 Ag1 C14 160.2(5) 1_556 . ?
S7 Ag1A C14 114.2(5) 1_455 . ?
S7 Ag1A S7 147.2(7) 1_455 . ?
C14 Ag1A S7 33.0(4) . . ?
C14 S7 Ag1 87.6(6) . . ?
C14 S7 Ag1A 148.1(10) . 1_655 ?
C14 S7 Ag1A 64.7(5) . . ?
Ag1A S7 Ag1A 147.2(7) 1_655 . ?
N2 C14 S7 133.1(14) . . ?
N2 C14 Ag1 172.3(13) . . ?
S7 C14 Ag1 54.6(6) . . ?
N2 C14 Ag1A 144.5(12) . . ?
S7 C14 Ag1A 82.3(7) . . ?
C14 N2 Ag1 167.9(15) . 1_554 ?
C3 S1 C1 102.9(3) . . ?
C4 S2 C2 98.4(3) . . ?
C5 S3 C3 95.5(3) . . ?
C5 S4 C4 95.4(3) . . ?
C7 S5 C6 95.4(3) . . ?
C6 S6 C8 95.3(3) . . ?
C2 C1 S1 113.9(5) . . ?
C2 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 S2 112.2(5) . . ?
C1 C2 H2A 109.2 . . ?
S2 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
S2 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 S1 129.2(5) . . ?
C4 C3 S3 117.2(5) . . ?
S1 C3 S3 113.4(4) . . ?
C3 C4 S2 127.6(5) . . ?
C3 C4 S4 117.3(5) . . ?
S2 C4 S4 115.0(4) . . ?
C6 C5 S3 123.0(5) . . ?
C6 C5 S4 122.5(5) . . ?
S3 C5 S4 114.5(4) . . ?
C5 C6 S6 122.0(5) . . ?
C5 C6 S5 122.2(5) . . ?
S6 C6 S5 115.8(4) . . ?
C8 C7 C9 120.5(6) . . ?
C8 C7 S5 116.7(5) . . ?
C9 C7 S5 122.7(5) . . ?
C10 C8 C7 120.4(6) . . ?
C10 C8 S6 122.9(5) . . ?
C7 C8 S6 116.7(5) . . ?
C11 C9 C7 119.2(6) . . ?
C11 C9 H9 120.4 . . ?
C7 C9 H9 120.4 . . ?
C12 C10 C8 118.2(6) . . ?
C12 C10 H10 120.9 . . ?
C8 C10 H10 120.9 . . ?
C9 C11 C12 119.8(6) . . ?
C9 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C10 C12 C11 121.9(6) . . ?
C10 C12 C13 118.9(6) . . ?
C11 C12 C13 119.2(6) . . ?
N1 C13 C12 179.1(8) . . ?

_refine_diff_density_max         3.022
_refine_diff_density_min         -2.437
_refine_diff_density_rms         0.170

# start Validation Reply Form
_vrf_PLAT213_Comp4_AgS2C2N2      
;
PROBLEM: Atom S7              has ADP max/min Ratio .....        4.1 prolat
RESPONSE: ...
;
_vrf_PLAT971_Comp4_AgS2C2N2      
;
PROBLEM: Check Calcd Resid. Dens.  0.48Ang From S7              2.69 eA-3  
RESPONSE: ...
;
# end Validation Reply Form




