# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a160425b
_database_code_depnum_ccdc_archive 'CCDC 1487692'
_audit_update_record             
;
2016-06-26 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;
_audit_creation_date             2016-04-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C32 H28 Ag2 N12 O4), B F4'
_chemical_formula_sum            'C16 H14 Ag B F4 N6 O2'
_chemical_formula_weight         517.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.7987(5)
_cell_length_b                   11.4490(5)
_cell_length_c                   12.1306(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.794(4)
_cell_angle_gamma                90
_cell_volume                     1902.95(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2712
_cell_measurement_temperature    127.3(6)
_cell_measurement_theta_max      29.1110
_cell_measurement_theta_min      4.2500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4096
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.559
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      127.3(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  83.00   1.00    7.86    --   11.08  19.00-120.00   96
  2  ω    -15.00  77.00   1.00    7.86    --   11.08  19.00 -30.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0081127000
_diffrn_orient_matrix_UB_12      0.0285062000
_diffrn_orient_matrix_UB_13      -0.0500018000
_diffrn_orient_matrix_UB_21      -0.0332428000
_diffrn_orient_matrix_UB_22      0.0445710000
_diffrn_orient_matrix_UB_23      0.0109666000
_diffrn_orient_matrix_UB_31      0.0388267000
_diffrn_orient_matrix_UB_32      0.0322297000
_diffrn_orient_matrix_UB_33      0.0291407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1575
_reflns_number_total             1685
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1685
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.168
_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)+(0.0666P)²+6.0231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-B1 = F1-B1 = F3-B1 = F2-B1
 1.33 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F1) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(B1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) B1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.7500 0.40858(4) 1.0000 0.0328(2) Uani 1 2 d S T P . .
O1 O 0.4645(2) 0.2044(2) 0.4921(2) 0.0278(6) Uani 1 1 d . . . . .
N1 N 0.6795(2) 0.3109(3) 0.8472(3) 0.0294(8) Uani 1 1 d . . . . .
N2 N 0.4326(2) 0.0609(3) 0.6040(3) 0.0289(7) Uani 1 1 d . . . . .
N3 N 0.3753(2) 0.0476(3) 0.5012(3) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.5528(3) 0.2082(3) 0.6787(3) 0.0258(8) Uani 1 1 d . . . . .
C2 C 0.5894(3) 0.3197(3) 0.6656(3) 0.0281(9) Uani 1 1 d . . . . .
H2 H 0.5726 0.3615 0.6004 0.034 Uiso 1 1 calc R . . . .
C3 C 0.6514(3) 0.3671(4) 0.7518(4) 0.0295(9) Uani 1 1 d . . . . .
H3 H 0.6749 0.4423 0.7432 0.035 Uiso 1 1 calc R . . . .
C4 C 0.6454(3) 0.2018(4) 0.8577(3) 0.0304(9) Uani 1 1 d . . . . .
H4 H 0.6652 0.1608 0.9227 0.037 Uiso 1 1 calc R . . . .
C5 C 0.5825(3) 0.1482(3) 0.7767(4) 0.0299(9) Uani 1 1 d . . . . .
H5 H 0.5601 0.0729 0.7873 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4835(3) 0.1547(3) 0.5944(3) 0.0250(8) Uani 1 1 d . . . . .
C7 C 0.3956(3) 0.1332(3) 0.4390(3) 0.0273(9) Uani 1 1 d . . . . .
C8 C 0.3560(4) 0.1605(4) 0.3237(4) 0.0395(10) Uani 1 1 d . . . . .
H8A H 0.3333 0.2398 0.3194 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.3027 0.1088 0.3004 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.4062 0.1506 0.2761 0.059 Uiso 1 1 calc GR . . . .
F1 F 0.2672(8) 0.4156(6) 0.5997(5) 0.144(5) Uani 0.5 1 d D U . A -1
F2 F 0.1444(4) 0.4625(6) 0.4745(9) 0.132(4) Uani 0.5 1 d D U . A -1
F3 F 0.2953(4) 0.4700(4) 0.4322(5) 0.0557(15) Uani 0.5 1 d D U . A -1
F4 F 0.2264(4) 0.2998(4) 0.4567(4) 0.0581(16) Uani 0.5 1 d D U . A -1
B1 B 0.2327(5) 0.4100(5) 0.4921(7) 0.025(2) Uani 0.5 1 d D U . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.282(3) . ?
Ag1 N1 2.282(3) 2_657 ?
Ag1 N3 2.349(3) 4_556 ?
Ag1 N3 2.349(3) 3 ?
O1 C6 1.361(5) . ?
O1 C7 1.356(5) . ?
N1 C3 1.341(6) . ?
N1 C4 1.346(5) . ?
N2 N3 1.404(5) . ?
N2 C6 1.296(5) . ?
N3 Ag1 2.349(3) 3_444 ?
N3 C7 1.287(5) . ?
C1 C2 1.389(6) . ?
C1 C5 1.392(6) . ?
C1 C6 1.451(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9300 . ?
C7 C8 1.474(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
F1 B1 1.338(8) . ?
F2 B1 1.352(8) . ?
F3 B1 1.377(8) . ?
F4 B1 1.332(7) . ?

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 121.29(18) . 2_657 ?
N1 Ag1 N3 125.45(12) 2_657 4_556 ?
N1 Ag1 N3 94.85(12) . 4_556 ?
N1 Ag1 N3 94.85(12) 2_657 3 ?
N1 Ag1 N3 125.45(12) . 3 ?
N3 Ag1 N3 94.65(17) 3 4_556 ?
C7 O1 C6 103.3(3) . . ?
C3 N1 Ag1 121.2(3) . . ?
C3 N1 C4 117.3(4) . . ?
C4 N1 Ag1 119.9(3) . . ?
C6 N2 N3 105.3(3) . . ?
N2 N3 Ag1 114.6(2) . 3_444 ?
C7 N3 Ag1 136.3(3) . 3_444 ?
C7 N3 N2 107.4(3) . . ?
C2 C1 C5 118.5(4) . . ?
C2 C1 C6 121.7(4) . . ?
C5 C1 C6 119.8(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
N1 C3 C2 123.7(4) . . ?
N1 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
N1 C4 H4 118.5 . . ?
N1 C4 C5 122.9(4) . . ?
C5 C4 H4 118.5 . . ?
C1 C5 H5 120.4 . . ?
C4 C5 C1 119.1(4) . . ?
C4 C5 H5 120.4 . . ?
O1 C6 C1 120.4(3) . . ?
N2 C6 O1 112.4(3) . . ?
N2 C6 C1 127.3(4) . . ?
O1 C7 C8 119.0(4) . . ?
N3 C7 O1 111.6(4) . . ?
N3 C7 C8 129.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F1 B1 F2 110.0(5) . . ?
F1 B1 F3 108.5(5) . . ?
F2 B1 F3 107.7(5) . . ?
F4 B1 F1 111.3(5) . . ?
F4 B1 F2 110.3(5) . . ?
F4 B1 F3 108.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C3 C2 -164.7(3) . . . . ?
Ag1 N1 C4 C5 164.2(3) . . . . ?
Ag1 N3 C7 O1 164.4(3) 3_444 . . . ?
Ag1 N3 C7 C8 -16.4(7) 3_444 . . . ?
N1 C4 C5 C1 0.5(6) . . . . ?
N2 N3 C7 O1 0.8(4) . . . . ?
N2 N3 C7 C8 -180.0(4) . . . . ?
N3 N2 C6 O1 -0.4(4) . . . . ?
N3 N2 C6 C1 178.5(3) . . . . ?
C1 C2 C3 N1 1.0(6) . . . . ?
C2 C1 C5 C4 1.1(6) . . . . ?
C2 C1 C6 O1 11.0(5) . . . . ?
C2 C1 C6 N2 -167.8(4) . . . . ?
C3 N1 C4 C5 -1.3(6) . . . . ?
C4 N1 C3 C2 0.6(6) . . . . ?
C5 C1 C2 C3 -1.8(5) . . . . ?
C5 C1 C6 O1 -170.5(3) . . . . ?
C5 C1 C6 N2 10.7(6) . . . . ?
C6 O1 C7 N3 -1.0(4) . . . . ?
C6 O1 C7 C8 179.7(4) . . . . ?
C6 N2 N3 Ag1 -167.9(2) . . . 3_444 ?
C6 N2 N3 C7 -0.3(4) . . . . ?
C6 C1 C2 C3 176.8(3) . . . . ?
C6 C1 C5 C4 -177.5(3) . . . . ?
C7 O1 C6 N2 0.8(4) . . . . ?
C7 O1 C6 C1 -178.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-04-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.872
####################################################################### 
# 
# 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_n160329b
_database_code_depnum_ccdc_archive 'CCDC 1486508'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H7 Ag F3 N3 O4 S'
_chemical_formula_weight         418.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1723(5)
_cell_length_b                   19.7588(12)
_cell_length_c                   8.6182(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.0410(10)
_cell_angle_gamma                90
_cell_volume                     1330.52(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3616
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.93

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   0.703
_exptl_transmission_factor_max   0.758
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.727
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8574
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         26.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2753
_reflns_number_gt                2391
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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+0.8589P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2753
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_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 0.14601(3) 0.72043(2) 0.34917(3) 0.04401(11) Uani 1 1 d . . . . .
S1 S 0.26484(9) 0.89533(4) 0.20766(9) 0.03688(18) Uani 1 1 d . . . . .
O1 O 0.5111(2) 0.62622(9) 0.1496(2) 0.0353(5) Uani 1 1 d . . . . .
O2 O 0.1626(3) 0.88273(12) 0.0448(3) 0.0544(6) Uani 1 1 d . . . . .
O3 O 0.4404(3) 0.90714(15) 0.2248(4) 0.0778(9) Uani 1 1 d . . . . .
O4 O 0.2285(3) 0.85216(11) 0.3269(3) 0.0526(6) Uani 1 1 d . . . . .
F1 F 0.2734(6) 0.99686(15) 0.3976(4) 0.1396(16) Uani 1 1 d . . . . .
F2 F 0.0234(5) 0.97297(16) 0.2405(5) 0.1341(15) Uani 1 1 d . . . . .
F3 F 0.2043(4) 1.02372(12) 0.1492(4) 0.1061(10) Uani 1 1 d . . . . .
N1 N 0.3148(3) 0.68378(12) 0.2155(3) 0.0327(5) Uani 1 1 d . . . . .
N2 N 0.4040(3) 0.72852(12) 0.1435(3) 0.0333(5) Uani 1 1 d . . . . .
N3 N 0.9234(3) 0.75200(13) -0.0732(3) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.3802(4) 0.62436(14) 0.2153(4) 0.0337(6) Uani 1 1 d . . . . .
C2 C 0.3344(5) 0.55975(17) 0.2752(5) 0.0599(10) Uani 1 1 d . . . . .
H2A H 0.2221 0.5631 0.2887 0.090 Uiso 1 1 d R U . . .
H2B H 0.4158 0.5493 0.3777 0.090 Uiso 1 1 d R U . . .
H2C H 0.3353 0.5246 0.1987 0.090 Uiso 1 1 d R U . . .
C3 C 0.5180(3) 0.69218(14) 0.1086(3) 0.0291(6) Uani 1 1 d . . . . .
C4 C 0.6532(3) 0.71297(14) 0.0396(3) 0.0288(6) Uani 1 1 d . . . . .
C5 C 0.7512(4) 0.66541(15) -0.0100(4) 0.0366(6) Uani 1 1 d . . . . .
H5 H 0.7278 0.6195 -0.0058 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8833(4) 0.68678(16) -0.0655(4) 0.0380(7) Uani 1 1 d . . . . .
H6 H 0.9480 0.6544 -0.0994 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8262(4) 0.79827(15) -0.0262(4) 0.0348(6) Uani 1 1 d . . . . .
H7 H 0.8516 0.8439 -0.0326 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6908(4) 0.78098(14) 0.0307(4) 0.0325(6) Uani 1 1 d . . . . .
H8 H 0.6263 0.8141 0.0624 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1859(7) 0.97584(19) 0.2489(5) 0.0699(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.165(2) . ?
Ag1 N3 2.184(2) 4_476 ?
S1 O3 1.418(3) . ?
S1 O2 1.430(2) . ?
S1 O4 1.432(2) . ?
S1 C9 1.791(4) . ?
O1 C1 1.349(3) . ?
O1 C3 1.356(3) . ?
F1 C9 1.337(5) . ?
F2 C9 1.310(6) . ?
F3 C9 1.316(5) . ?
N1 C1 1.290(4) . ?
N1 N2 1.401(3) . ?
N2 C3 1.280(4) . ?
N3 C6 1.336(4) . ?
N3 C7 1.348(4) . ?
N3 Ag1 2.184(2) 4_675 ?
C1 C2 1.466(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.459(4) . ?
C4 C5 1.381(4) . ?
C4 C8 1.385(4) . ?
C5 C6 1.369(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.379(4) . ?
C7 H7 0.9300 . ?
C8 H8 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 N3 164.72(9) . 4_476 ?
O3 S1 O2 114.43(18) . . ?
O3 S1 O4 116.06(17) . . ?
O2 S1 O4 114.63(15) . . ?
O3 S1 C9 104.2(2) . . ?
O2 S1 C9 102.05(18) . . ?
O4 S1 C9 102.95(18) . . ?
C1 O1 C3 103.6(2) . . ?
C1 N1 N2 107.7(2) . . ?
C1 N1 Ag1 129.35(19) . . ?
N2 N1 Ag1 121.33(17) . . ?
C3 N2 N1 105.0(2) . . ?
C6 N3 C7 117.7(2) . . ?
C6 N3 Ag1 119.61(19) . 4_675 ?
C7 N3 Ag1 122.67(19) . 4_675 ?
N1 C1 O1 110.8(2) . . ?
N1 C1 C2 130.0(3) . . ?
O1 C1 C2 119.2(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 O1 112.9(2) . . ?
N2 C3 C4 128.9(2) . . ?
O1 C3 C4 118.1(2) . . ?
C5 C4 C8 119.0(2) . . ?
C5 C4 C3 120.8(2) . . ?
C8 C4 C3 120.1(2) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N3 C6 C5 123.0(3) . . ?
N3 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N3 C7 C8 122.9(3) . . ?
N3 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C4 118.3(3) . . ?
C7 C8 H8 120.9 . . ?
C4 C8 H8 120.9 . . ?
F2 C9 F3 107.6(4) . . ?
F2 C9 F1 108.4(4) . . ?
F3 C9 F1 105.7(4) . . ?
F2 C9 S1 111.7(3) . . ?
F3 C9 S1 113.1(3) . . ?
F1 C9 S1 110.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 -1.1(3) . . . . ?
Ag1 N1 N2 C3 165.64(19) . . . . ?
N2 N1 C1 O1 1.0(3) . . . . ?
Ag1 N1 C1 O1 -164.30(18) . . . . ?
N2 N1 C1 C2 -179.8(3) . . . . ?
Ag1 N1 C1 C2 14.9(5) . . . . ?
C3 O1 C1 N1 -0.6(3) . . . . ?
C3 O1 C1 C2 -179.9(3) . . . . ?
N1 N2 C3 O1 0.8(3) . . . . ?
N1 N2 C3 C4 -176.3(3) . . . . ?
C1 O1 C3 N2 -0.2(3) . . . . ?
C1 O1 C3 C4 177.3(2) . . . . ?
N2 C3 C4 C5 -171.4(3) . . . . ?
O1 C3 C4 C5 11.6(4) . . . . ?
N2 C3 C4 C8 12.0(5) . . . . ?
O1 C3 C4 C8 -165.0(3) . . . . ?
C8 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C6 -176.3(3) . . . . ?
C7 N3 C6 C5 -1.2(4) . . . . ?
Ag1 N3 C6 C5 176.5(2) 4_675 . . . ?
C4 C5 C6 N3 0.5(5) . . . . ?
C6 N3 C7 C8 1.0(4) . . . . ?
Ag1 N3 C7 C8 -176.6(2) 4_675 . . . ?
N3 C7 C8 C4 -0.2(4) . . . . ?
C5 C4 C8 C7 -0.5(4) . . . . ?
C3 C4 C8 C7 176.1(3) . . . . ?
O3 S1 C9 F2 -178.9(3) . . . . ?
O2 S1 C9 F2 61.7(4) . . . . ?
O4 S1 C9 F2 -57.3(4) . . . . ?
O3 S1 C9 F3 59.5(4) . . . . ?
O2 S1 C9 F3 -59.8(4) . . . . ?
O4 S1 C9 F3 -178.9(3) . . . . ?
O3 S1 C9 F1 -58.5(4) . . . . ?
O2 S1 C9 F1 -177.8(3) . . . . ?
O4 S1 C9 F1 63.1(4) . . . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_20160527a
_database_code_depnum_ccdc_archive 'CCDC 1486501'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14.50 Cu N8 O2.50 S2'
_chemical_formula_weight         510.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   8.9845(5)
_cell_length_b                   10.6321(6)
_cell_length_c                   11.8557(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.885(2)
_cell_angle_gamma                90.00
_cell_volume                     1077.78(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9204
_cell_measurement_theta_min      3.056
_cell_measurement_theta_max      27.510

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             519
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7223
_exptl_absorpt_correction_T_max  0.7891
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17365
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2104
_reflns_number_gt                1772
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0358P)²+1.2928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2104
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.5000 0.02624(17) Uani 1 2 d S . .
S1 S 0.47544(10) 0.51897(11) 0.77904(11) 0.0745(3) Uani 1 1 d . . .
O1 O 0.21620(19) 0.28987(16) 0.14837(14) 0.0286(4) Uani 1 1 d . . .
N1 N 0.1297(2) 0.34899(19) 0.47512(17) 0.0262(4) Uani 1 1 d . . .
N2 N 0.3658(3) 0.1258(2) 0.21842(18) 0.0311(5) Uani 1 1 d . . .
N3 N 0.3620(3) 0.1468(2) 0.10056(18) 0.0317(5) Uani 1 1 d . . .
N4 N 0.1603(3) 0.5322(2) 0.65364(19) 0.0329(5) Uani 1 1 d . . .
C1 C 0.1572(3) 0.3304(2) 0.3717(2) 0.0252(5) Uani 1 1 d . . .
H1 H 0.1132 0.3854 0.3093 0.030 Uiso 1 1 calc R . .
C2 C 0.1933(3) 0.2686(2) 0.5642(2) 0.0305(5) Uani 1 1 d . . .
H2 H 0.1737 0.2806 0.6360 0.037 Uiso 1 1 calc R . .
C3 C 0.2860(3) 0.1695(2) 0.5537(2) 0.0356(6) Uani 1 1 d . . .
H3 H 0.3294 0.1163 0.6177 0.043 Uiso 1 1 calc R . .
C4 C 0.3137(3) 0.1499(2) 0.4474(2) 0.0335(6) Uani 1 1 d . . .
H4 H 0.3750 0.0826 0.4380 0.040 Uiso 1 1 calc R . .
C5 C 0.2489(3) 0.2319(2) 0.3541(2) 0.0250(5) Uani 1 1 d . . .
C6 C 0.2792(3) 0.2117(2) 0.2416(2) 0.0257(5) Uani 1 1 d . . .
C7 C 0.2754(3) 0.2434(2) 0.0640(2) 0.0295(5) Uani 1 1 d . . .
C8 C 0.2393(4) 0.3096(3) -0.0513(2) 0.0466(7) Uani 1 1 d . . .
H8A H 0.2961 0.2711 -0.0988 0.070 Uiso 1 1 calc R . .
H8B H 0.2692 0.3963 -0.0380 0.070 Uiso 1 1 calc R . .
H8C H 0.1291 0.3042 -0.0918 0.070 Uiso 1 1 calc R . .
C9 C 0.2926(3) 0.5267(2) 0.7051(2) 0.0315(6) Uani 1 1 d . . .
O2 O 0.009(3) 0.0485(19) 0.008(3) 0.142(8) Uani 0.25 1 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
Cu1 N4 1.974(2) . ?
Cu1 N4 1.974(2) 3_566 ?
Cu1 N1 2.0578(19) . ?
Cu1 N1 2.0578(19) 3_566 ?
S1 C9 1.609(3) . ?
O1 C6 1.360(3) . ?
O1 C7 1.362(3) . ?
N1 C1 1.338(3) . ?
N1 C2 1.342(3) . ?
N2 C6 1.283(3) . ?
N2 N3 1.405(3) . ?
N3 C7 1.281(3) . ?
N4 C9 1.159(3) . ?
C1 C5 1.387(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.457(3) . ?
C7 C8 1.482(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O2 O2 1.05(4) 3 ?

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
N4 Cu1 N4 180.0 . 3_566 ?
N4 Cu1 N1 88.99(8) . . ?
N4 Cu1 N1 91.01(8) 3_566 . ?
N4 Cu1 N1 91.01(8) . 3_566 ?
N4 Cu1 N1 88.99(8) 3_566 3_566 ?
N1 Cu1 N1 180.0 . 3_566 ?
C6 O1 C7 102.50(18) . . ?
C1 N1 C2 118.3(2) . . ?
C1 N1 Cu1 121.25(16) . . ?
C2 N1 Cu1 120.46(15) . . ?
C6 N2 N3 105.6(2) . . ?
C7 N3 N2 106.92(19) . . ?
C9 N4 Cu1 144.8(2) . . ?
N1 C1 C5 122.3(2) . . ?
N1 C1 H1 118.8 . . ?
C5 C1 H1 118.8 . . ?
N1 C2 C3 122.8(2) . . ?
N1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C1 C5 C4 118.6(2) . . ?
C1 C5 C6 122.4(2) . . ?
C4 C5 C6 119.1(2) . . ?
N2 C6 O1 112.9(2) . . ?
N2 C6 C5 126.7(2) . . ?
O1 C6 C5 120.4(2) . . ?
N3 C7 O1 112.1(2) . . ?
N3 C7 C8 129.1(2) . . ?
O1 C7 C8 118.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 S1 178.9(2) . . ?

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
N4 Cu1 N1 C1 -133.91(19) . . . . ?
N4 Cu1 N1 C1 46.09(19) 3_566 . . . ?
N1 Cu1 N1 C1 -57(100) 3_566 . . . ?
N4 Cu1 N1 C2 43.96(19) . . . . ?
N4 Cu1 N1 C2 -136.04(19) 3_566 . . . ?
N1 Cu1 N1 C2 121(100) 3_566 . . . ?
C6 N2 N3 C7 0.6(3) . . . . ?
N4 Cu1 N4 C9 -136(89) 3_566 . . . ?
N1 Cu1 N4 C9 33.0(4) . . . . ?
N1 Cu1 N4 C9 -147.0(4) 3_566 . . . ?
C2 N1 C1 C5 -0.3(3) . . . . ?
Cu1 N1 C1 C5 177.62(17) . . . . ?
C1 N1 C2 C3 0.7(4) . . . . ?
Cu1 N1 C2 C3 -177.3(2) . . . . ?
N1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
N1 C1 C5 C4 0.2(4) . . . . ?
N1 C1 C5 C6 -179.9(2) . . . . ?
C3 C4 C5 C1 -0.5(4) . . . . ?
C3 C4 C5 C6 179.6(2) . . . . ?
N3 N2 C6 O1 0.0(3) . . . . ?
N3 N2 C6 C5 -178.3(2) . . . . ?
C7 O1 C6 N2 -0.6(3) . . . . ?
C7 O1 C6 C5 177.8(2) . . . . ?
C1 C5 C6 N2 177.8(2) . . . . ?
C4 C5 C6 N2 -2.3(4) . . . . ?
C1 C5 C6 O1 -0.4(3) . . . . ?
C4 C5 C6 O1 179.5(2) . . . . ?
N2 N3 C7 O1 -1.1(3) . . . . ?
N2 N3 C7 C8 176.4(3) . . . . ?
C6 O1 C7 N3 1.1(3) . . . . ?
C6 O1 C7 C8 -176.7(2) . . . . ?
Cu1 N4 C9 S1 -156(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.061


####################################################################### 
# 
# 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 1518712'
_audit_update_record             
;
2016-11-23 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H11 Cd N9 O3'
_chemical_formula_weight         441.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   25.8009(18)
_cell_length_b                   8.5402(6)
_cell_length_c                   7.8195(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.454(2)
_cell_angle_gamma                90.00
_cell_volume                     1694.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      27.53

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15229
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3295
_reflns_number_gt                3215
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0339P)²+2.7786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         3295
_refine_ls_number_parameters     227
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.129321(7) 0.30016(4) 0.19745(2) 0.03104(7) Uani 1 1 d . . .
O1 O -0.08169(10) -0.1762(5) 0.2801(4) 0.0524(9) Uani 1 1 d . . .
O2 O 0.18729(10) 0.1969(3) 0.4401(3) 0.0399(5) Uani 1 1 d . . .
H2A H 0.2097 0.1338 0.4050 0.060 Uiso 1 1 d R . .
H2B H 0.1702 0.1609 0.5206 0.060 Uiso 1 1 d R . .
O3 O 0.25577(14) 0.9678(4) 0.3770(5) 0.0660(9) Uani 1 1 d . . .
H3A H 0.2781 0.9343 0.4645 0.099 Uiso 1 1 d R . .
H3B H 0.2488 0.9054 0.2872 0.099 Uiso 1 1 d R . .
N1 N 0.07936(11) 0.0684(3) 0.1922(4) 0.0345(6) Uani 1 1 d . . .
N2 N -0.07319(14) 0.0764(4) 0.3373(5) 0.0429(8) Uani 1 1 d . . .
N3 N -0.12256(13) 0.0257(4) 0.3660(5) 0.0464(8) Uani 1 1 d . . .
N4 N 0.08736(14) 0.4045(4) 0.4005(4) 0.0441(7) Uani 1 1 d . . .
N5 N 0.04831(16) 0.4652(5) 0.6556(4) 0.0501(9) Uani 1 1 d . . .
N6 N 0.07740(18) 0.4000(5) 0.9577(5) 0.0621(10) Uani 1 1 d . . .
N7 N 0.18705(16) 0.5110(5) 0.2131(6) 0.0635(11) Uani 1 1 d . . .
N8 N 0.24217(19) 0.7106(5) 0.1171(7) 0.0693(12) Uani 1 1 d . . .
N9 N 0.31531(15) 0.6740(5) -0.0376(5) 0.0613(10) Uani 1 1 d . . .
C1 C 0.03074(13) 0.0725(4) 0.2277(4) 0.0334(7) Uani 1 1 d . . .
H1 H 0.0155 0.1695 0.2408 0.040 Uiso 1 1 calc R . .
C2 C 0.10072(15) -0.0728(4) 0.1734(5) 0.0424(8) Uani 1 1 d . . .
H2 H 0.1346 -0.0772 0.1488 0.051 Uiso 1 1 calc R . .
C3 C 0.07507(14) -0.2085(8) 0.1888(6) 0.0561(9) Uani 1 1 d . . .
H3 H 0.0911 -0.3037 0.1734 0.067 Uiso 1 1 calc R . .
C4 C 0.02449(13) -0.2050(8) 0.2279(5) 0.0496(8) Uani 1 1 d . . .
H4 H 0.0065 -0.2972 0.2414 0.060 Uiso 1 1 calc R . .
C5 C 0.00185(13) -0.0615(4) 0.2458(5) 0.0330(7) Uani 1 1 d . . .
C6 C -0.05076(14) -0.0456(4) 0.2887(5) 0.0352(7) Uani 1 1 d . . .
C7 C -0.12611(14) -0.1214(5) 0.3311(6) 0.0452(9) Uani 1 1 d . . .
C8 C -0.1687(2) -0.2339(6) 0.3415(10) 0.081(2) Uani 1 1 d . . .
H8A H -0.1546 -0.3221 0.4108 0.122 Uiso 1 1 calc R . .
H8B H -0.1839 -0.2688 0.2266 0.122 Uiso 1 1 calc R . .
H8C H -0.1953 -0.1842 0.3939 0.122 Uiso 1 1 calc R . .
C9 C 0.07151(14) 0.4279(4) 0.5267(4) 0.0325(7) Uani 1 1 d . . .
C10 C 0.06680(15) 0.4254(4) 0.8123(5) 0.0367(7) Uani 1 1 d . . .
C11 C 0.21435(15) 0.5977(5) 0.1645(5) 0.0413(8) Uani 1 1 d . . .
C12 C 0.28111(16) 0.6829(5) 0.0364(5) 0.0467(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
Cd1 N4 2.261(3) . ?
Cd1 N6 2.264(4) 1_554 ?
Cd1 N7 2.326(4) . ?
Cd1 N9 2.326(3) 4_545 ?
Cd1 N1 2.358(3) . ?
Cd1 O2 2.363(2) . ?
O1 C7 1.363(5) . ?
O1 C6 1.366(5) . ?
O2 H2A 0.8700 . ?
O2 H2B 0.8872 . ?
O3 H3A 0.8591 . ?
O3 H3B 0.8739 . ?
N1 C1 1.334(4) . ?
N1 C2 1.345(5) . ?
N2 C6 1.283(5) . ?
N2 N3 1.401(4) . ?
N3 C7 1.285(6) . ?
N4 C9 1.152(5) . ?
N5 C10 1.277(5) . ?
N5 C9 1.302(5) . ?
N6 C10 1.141(5) . ?
N6 Cd1 2.264(4) 1_556 ?
N7 C11 1.134(5) . ?
N8 C11 1.296(5) . ?
N8 C12 1.302(6) . ?
N9 C12 1.142(5) . ?
N9 Cd1 2.326(3) 4 ?
C1 C5 1.387(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.351(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.462(5) . ?
C7 C8 1.473(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 N6 98.40(13) . 1_554 ?
N4 Cd1 N7 92.38(14) . . ?
N6 Cd1 N7 91.66(17) 1_554 . ?
N4 Cd1 N9 168.22(14) . 4_545 ?
N6 Cd1 N9 93.34(14) 1_554 4_545 ?
N7 Cd1 N9 86.39(16) . 4_545 ?
N4 Cd1 N1 90.76(11) . . ?
N6 Cd1 N1 93.57(14) 1_554 . ?
N7 Cd1 N1 173.45(13) . . ?
N9 Cd1 N1 89.37(13) 4_545 . ?
N4 Cd1 O2 84.10(11) . . ?
N6 Cd1 O2 177.01(13) 1_554 . ?
N7 Cd1 O2 86.59(13) . . ?
N9 Cd1 O2 84.13(12) 4_545 . ?
N1 Cd1 O2 88.01(9) . . ?
C7 O1 C6 102.7(3) . . ?
Cd1 O2 H2A 109.7 . . ?
Cd1 O2 H2B 112.0 . . ?
H2A O2 H2B 117.0 . . ?
H3A O3 H3B 116.6 . . ?
C1 N1 C2 117.8(3) . . ?
C1 N1 Cd1 120.4(2) . . ?
C2 N1 Cd1 121.4(2) . . ?
C6 N2 N3 105.6(3) . . ?
C7 N3 N2 107.4(3) . . ?
C9 N4 Cd1 163.6(3) . . ?
C10 N5 C9 122.2(3) . . ?
C10 N6 Cd1 153.6(4) . 1_556 ?
C11 N7 Cd1 156.7(4) . . ?
C11 N8 C12 121.3(4) . . ?
C12 N9 Cd1 148.0(4) . 4 ?
N1 C1 C5 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C5 C1 H1 118.6 . . ?
N1 C2 C3 122.9(4) . . ?
N1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C1 118.6(3) . . ?
C4 C5 C6 122.3(3) . . ?
C1 C5 C6 119.0(3) . . ?
N2 C6 O1 112.7(3) . . ?
N2 C6 C5 129.1(3) . . ?
O1 C6 C5 118.2(3) . . ?
N3 C7 O1 111.5(3) . . ?
N3 C7 C8 130.6(4) . . ?
O1 C7 C8 117.9(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N5 171.9(4) . . ?
N6 C10 N5 170.5(4) . . ?
N7 C11 N8 172.6(5) . . ?
N9 C12 N8 173.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cd1 N1 C1 29.4(3) . . . . ?
N6 Cd1 N1 C1 -69.1(3) 1_554 . . . ?
N7 Cd1 N1 C1 147.9(11) . . . . ?
N9 Cd1 N1 C1 -162.4(3) 4_545 . . . ?
O2 Cd1 N1 C1 113.4(3) . . . . ?
N4 Cd1 N1 C2 -142.9(3) . . . . ?
N6 Cd1 N1 C2 118.6(3) 1_554 . . . ?
N7 Cd1 N1 C2 -24.3(13) . . . . ?
N9 Cd1 N1 C2 25.3(3) 4_545 . . . ?
O2 Cd1 N1 C2 -58.9(3) . . . . ?
C6 N2 N3 C7 -0.6(5) . . . . ?
N6 Cd1 N4 C9 156.2(11) 1_554 . . . ?
N7 Cd1 N4 C9 -111.8(11) . . . . ?
N9 Cd1 N4 C9 -28.1(16) 4_545 . . . ?
N1 Cd1 N4 C9 62.4(11) . . . . ?
O2 Cd1 N4 C9 -25.5(11) . . . . ?
N4 Cd1 N7 C11 -151.1(10) . . . . ?
N6 Cd1 N7 C11 -52.6(10) 1_554 . . . ?
N9 Cd1 N7 C11 40.6(10) 4_545 . . . ?
N1 Cd1 N7 C11 90.4(16) . . . . ?
O2 Cd1 N7 C11 124.9(10) . . . . ?
C2 N1 C1 C5 0.1(5) . . . . ?
Cd1 N1 C1 C5 -172.5(3) . . . . ?
C1 N1 C2 C3 0.1(6) . . . . ?
Cd1 N1 C2 C3 172.6(3) . . . . ?
N1 C2 C3 C4 -0.8(7) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C1 -1.2(6) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
N1 C1 C5 C4 0.5(5) . . . . ?
N1 C1 C5 C6 178.6(3) . . . . ?
N3 N2 C6 O1 0.7(5) . . . . ?
N3 N2 C6 C5 -178.3(4) . . . . ?
C7 O1 C6 N2 -0.6(4) . . . . ?
C7 O1 C6 C5 178.5(3) . . . . ?
C4 C5 C6 N2 167.2(4) . . . . ?
C1 C5 C6 N2 -10.8(6) . . . . ?
C4 C5 C6 O1 -11.7(5) . . . . ?
C1 C5 C6 O1 170.2(3) . . . . ?
N2 N3 C7 O1 0.2(5) . . . . ?
N2 N3 C7 C8 178.8(5) . . . . ?
C6 O1 C7 N3 0.2(5) . . . . ?
C6 O1 C7 C8 -178.6(5) . . . . ?
Cd1 N4 C9 N5 -157(2) . . . . ?
C10 N5 C9 N4 -178(100) . . . . ?
Cd1 N6 C10 N5 -179(100) 1_556 . . . ?
C9 N5 C10 N6 -179(100) . . . . ?
Cd1 N7 C11 N8 130(4) . . . . ?
C12 N8 C11 N7 179(100) . . . . ?
Cd1 N9 C12 N8 -3(5) 4 . . . ?
C11 N8 C12 N9 169(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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 1486502'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 Cd2 N10 O2 S4'
_chemical_formula_weight         779.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   12.402(4)
_cell_length_b                   15.825(5)
_cell_length_c                   14.732(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.998(11)
_cell_angle_gamma                90.00
_cell_volume                     2661.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    8295
_cell_measurement_theta_min      2.980
_cell_measurement_theta_max      27.425

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20127
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2596
_reflns_number_gt                2328
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0440P)²+12.2420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0080(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2596
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.70321(3) 0.2500 0.02757(17) Uani 1 2 d S . .
Cd2 Cd 0.7500 0.7500 0.5000 0.02800(17) Uani 1 2 d S . .
S1 S -0.33984(10) 0.79819(9) 0.30614(9) 0.0432(3) Uani 1 1 d . . .
S2 S 0.11005(9) 0.69402(9) 0.44919(9) 0.0430(3) Uani 1 1 d . . .
O1 O 0.2659(2) 0.49996(17) 0.2462(2) 0.0324(6) Uani 1 1 d . . .
N1 N 0.6366(3) 0.6225(2) 0.4522(3) 0.0331(8) Uani 1 1 d . . .
N2 N 0.2601(3) 0.6177(2) 0.3252(3) 0.0327(8) Uani 1 1 d . . .
N3 N 0.1453(3) 0.5966(2) 0.2597(3) 0.0296(7) Uani 1 1 d . . .
N4 N -0.1365(3) 0.7941(2) 0.2659(3) 0.0368(8) Uani 1 1 d . . .
N5 N -0.0942(3) 0.6817(3) 0.4864(3) 0.0375(8) Uani 1 1 d . . .
C1 C 0.5194(3) 0.6248(3) 0.4019(3) 0.0304(8) Uani 1 1 d . . .
H1 H 0.4810 0.6765 0.3922 0.037 Uiso 1 1 calc R . .
C2 C 0.6902(4) 0.5465(3) 0.4660(3) 0.0378(10) Uani 1 1 d . . .
H2 H 0.7707 0.5443 0.5018 0.045 Uiso 1 1 calc R . .
C3 C 0.6315(4) 0.4722(3) 0.4297(4) 0.0420(11) Uani 1 1 d . . .
H3 H 0.6718 0.4212 0.4402 0.050 Uiso 1 1 calc R . .
C4 C 0.5117(4) 0.4747(3) 0.3774(3) 0.0365(9) Uani 1 1 d . . .
H4 H 0.4702 0.4254 0.3514 0.044 Uiso 1 1 calc R . .
C5 C 0.4544(3) 0.5520(2) 0.3643(3) 0.0276(8) Uani 1 1 d . . .
C6 C 0.3265(3) 0.5596(2) 0.3136(3) 0.0256(8) Uani 1 1 d . . .
C7 C 0.1523(3) 0.5275(2) 0.2150(3) 0.0282(8) Uani 1 1 d . . .
C8 C 0.0593(4) 0.4787(3) 0.1397(4) 0.0444(11) Uani 1 1 d . . .
H8A H -0.0109 0.5120 0.1140 0.067 Uiso 1 1 calc R . .
H8B H 0.0447 0.4280 0.1686 0.067 Uiso 1 1 calc R . .
H8C H 0.0835 0.4644 0.0871 0.067 Uiso 1 1 calc R . .
C9 C -0.2203(3) 0.7952(2) 0.2829(3) 0.0299(9) Uani 1 1 d . . .
C10 C -0.0107(3) 0.6878(3) 0.4703(3) 0.0287(8) 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
Cd1 N4 2.302(4) 2 ?
Cd1 N4 2.302(4) . ?
Cd1 N3 2.431(3) 2 ?
Cd1 N3 2.431(3) . ?
Cd1 S2 2.7140(15) 2 ?
Cd1 S2 2.7140(15) . ?
Cd2 N5 2.291(4) 1_655 ?
Cd2 N5 2.291(4) 7_566 ?
Cd2 N1 2.402(3) 7_666 ?
Cd2 N1 2.402(3) . ?
Cd2 S1 2.7374(14) 1_655 ?
Cd2 S1 2.7374(15) 7_566 ?
S1 C9 1.647(4) . ?
S1 Cd2 2.7374(14) 1_455 ?
S2 C10 1.647(4) . ?
O1 C6 1.363(5) . ?
O1 C7 1.372(5) . ?
N1 C1 1.349(5) . ?
N1 C2 1.350(6) . ?
N2 C6 1.290(5) . ?
N2 N3 1.413(4) . ?
N3 C7 1.296(5) . ?
N4 C9 1.161(5) . ?
N5 C10 1.153(5) . ?
N5 Cd2 2.291(4) 1_455 ?
C1 C5 1.392(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.470(5) . ?
C7 C8 1.468(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 N4 102.64(18) 2 . ?
N4 Cd1 N3 170.09(13) 2 2 ?
N4 Cd1 N3 83.24(12) . 2 ?
N4 Cd1 N3 83.24(12) 2 . ?
N4 Cd1 N3 170.09(13) . . ?
N3 Cd1 N3 92.13(16) 2 . ?
N4 Cd1 S2 90.15(10) 2 2 ?
N4 Cd1 S2 93.70(10) . 2 ?
N3 Cd1 S2 81.44(9) 2 2 ?
N3 Cd1 S2 94.27(9) . 2 ?
N4 Cd1 S2 93.69(10) 2 . ?
N4 Cd1 S2 90.15(10) . . ?
N3 Cd1 S2 94.27(9) 2 . ?
N3 Cd1 S2 81.44(9) . . ?
S2 Cd1 S2 173.86(6) 2 . ?
N5 Cd2 N5 180.000(1) 1_655 7_566 ?
N5 Cd2 N1 90.27(13) 1_655 7_666 ?
N5 Cd2 N1 89.73(13) 7_566 7_666 ?
N5 Cd2 N1 89.73(13) 1_655 . ?
N5 Cd2 N1 90.27(13) 7_566 . ?
N1 Cd2 N1 180.000(1) 7_666 . ?
N5 Cd2 S1 93.09(10) 1_655 1_655 ?
N5 Cd2 S1 86.91(10) 7_566 1_655 ?
N1 Cd2 S1 91.42(9) 7_666 1_655 ?
N1 Cd2 S1 88.58(9) . 1_655 ?
N5 Cd2 S1 86.91(10) 1_655 7_566 ?
N5 Cd2 S1 93.09(10) 7_566 7_566 ?
N1 Cd2 S1 88.58(9) 7_666 7_566 ?
N1 Cd2 S1 91.42(9) . 7_566 ?
S1 Cd2 S1 180.0 1_655 7_566 ?
C9 S1 Cd2 100.17(15) . 1_455 ?
C10 S2 Cd1 95.59(14) . . ?
C6 O1 C7 103.1(3) . . ?
C1 N1 C2 117.9(4) . . ?
C1 N1 Cd2 121.3(3) . . ?
C2 N1 Cd2 120.4(3) . . ?
C6 N2 N3 105.4(3) . . ?
C7 N3 N2 107.3(3) . . ?
C7 N3 Cd1 138.6(3) . . ?
N2 N3 Cd1 113.7(2) . . ?
C9 N4 Cd1 142.0(3) . . ?
C10 N5 Cd2 146.5(4) . 1_455 ?
N1 C1 C5 121.9(4) . . ?
N1 C1 H1 119.0 . . ?
C5 C1 H1 119.0 . . ?
N1 C2 C3 123.2(4) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C1 119.2(4) . . ?
C4 C5 C6 122.3(4) . . ?
C1 C5 C6 118.5(3) . . ?
N2 C6 O1 113.0(3) . . ?
N2 C6 C5 127.5(4) . . ?
O1 C6 C5 119.4(3) . . ?
N3 C7 O1 111.2(3) . . ?
N3 C7 C8 129.7(4) . . ?
O1 C7 C8 119.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 S1 179.2(4) . . ?
N5 C10 S2 178.3(4) . . ?

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
N4 Cd1 S2 C10 144.55(18) 2 . . . ?
N4 Cd1 S2 C10 41.88(18) . . . . ?
N3 Cd1 S2 C10 -41.35(17) 2 . . . ?
N3 Cd1 S2 C10 -132.87(17) . . . . ?
S2 Cd1 S2 C10 -86.86(15) 2 . . . ?
N5 Cd2 N1 C1 -148.9(3) 1_655 . . . ?
N5 Cd2 N1 C1 31.1(3) 7_566 . . . ?
N1 Cd2 N1 C1 93(100) 7_666 . . . ?
S1 Cd2 N1 C1 -55.8(3) 1_655 . . . ?
S1 Cd2 N1 C1 124.2(3) 7_566 . . . ?
N5 Cd2 N1 C2 24.1(4) 1_655 . . . ?
N5 Cd2 N1 C2 -155.9(4) 7_566 . . . ?
N1 Cd2 N1 C2 -94(100) 7_666 . . . ?
S1 Cd2 N1 C2 117.2(3) 1_655 . . . ?
S1 Cd2 N1 C2 -62.8(3) 7_566 . . . ?
C6 N2 N3 C7 0.5(5) . . . . ?
C6 N2 N3 Cd1 -173.5(3) . . . . ?
N4 Cd1 N3 C7 -123.8(4) 2 . . . ?
N4 Cd1 N3 C7 109.2(8) . . . . ?
N3 Cd1 N3 C7 47.4(4) 2 . . . ?
S2 Cd1 N3 C7 -34.2(4) 2 . . . ?
S2 Cd1 N3 C7 141.4(4) . . . . ?
N4 Cd1 N3 N2 47.4(3) 2 . . . ?
N4 Cd1 N3 N2 -79.6(8) . . . . ?
N3 Cd1 N3 N2 -141.4(3) 2 . . . ?
S2 Cd1 N3 N2 137.0(3) 2 . . . ?
S2 Cd1 N3 N2 -47.4(3) . . . . ?
N4 Cd1 N4 C9 -172.6(6) 2 . . . ?
N3 Cd1 N4 C9 15.5(6) 2 . . . ?
N3 Cd1 N4 C9 -47.0(11) . . . . ?
S2 Cd1 N4 C9 96.4(6) 2 . . . ?
S2 Cd1 N4 C9 -78.8(6) . . . . ?
C2 N1 C1 C5 -0.5(6) . . . . ?
Cd2 N1 C1 C5 172.7(3) . . . . ?
C1 N1 C2 C3 1.4(7) . . . . ?
Cd2 N1 C2 C3 -171.9(4) . . . . ?
N1 C2 C3 C4 -0.8(8) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C1 1.6(7) . . . . ?
C3 C4 C5 C6 -177.1(4) . . . . ?
N1 C1 C5 C4 -1.0(6) . . . . ?
N1 C1 C5 C6 177.8(4) . . . . ?
N3 N2 C6 O1 -0.7(5) . . . . ?
N3 N2 C6 C5 179.8(4) . . . . ?
C7 O1 C6 N2 0.7(4) . . . . ?
C7 O1 C6 C5 -179.8(3) . . . . ?
C4 C5 C6 N2 153.9(4) . . . . ?
C1 C5 C6 N2 -24.8(6) . . . . ?
C4 C5 C6 O1 -25.5(6) . . . . ?
C1 C5 C6 O1 155.8(4) . . . . ?
N2 N3 C7 O1 0.0(5) . . . . ?
Cd1 N3 C7 O1 171.6(3) . . . . ?
N2 N3 C7 C8 -179.8(4) . . . . ?
Cd1 N3 C7 C8 -8.2(8) . . . . ?
C6 O1 C7 N3 -0.4(4) . . . . ?
C6 O1 C7 C8 179.4(4) . . . . ?
Cd1 N4 C9 S1 -157(31) . . . . ?
Cd2 S1 C9 N4 -135(32) 1_455 . . . ?
Cd2 N5 C10 S2 156(14) 1_455 . . . ?
Cd1 S2 C10 N5 126(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.286

####################################################################### 
# 
# 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_n160401a
_database_code_depnum_ccdc_archive 'CCDC 1486509'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H28 Ag3 F9 N12 O13 S3'
_chemical_formula_weight         1415.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   8.6773(11)
_cell_length_b                   15.4665(19)
_cell_length_c                   18.997(2)
_cell_angle_alpha                77.458(3)
_cell_angle_beta                 82.510(3)
_cell_angle_gamma                76.521(2)
_cell_volume                     2411.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3403
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.03

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   0.742
_exptl_transmission_factor_max   0.761
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.444
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18030
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.102
_diffrn_reflns_theta_max         28.230
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11794
_reflns_number_gt                6787
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0388P)²+1.1930P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11794
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Ag1 Ag 1.68911(5) -0.06242(3) 0.40841(2) 0.06171(14) Uani 1 1 d . . . . .
Ag2 Ag 1.07811(4) 0.40119(3) 0.19613(2) 0.05234(12) Uani 1 1 d . . . . .
Ag3 Ag 0.37947(5) 0.68534(3) -0.19549(2) 0.06118(14) Uani 1 1 d . . . . .
S1 S 0.71927(15) 0.48922(9) 0.30442(7) 0.0520(3) Uani 1 1 d . . . . .
S2 S 0.65660(19) 0.18662(10) 0.04032(10) 0.0700(4) Uani 1 1 d . . . . .
S3 S 0.14847(15) 0.81397(8) 0.31303(7) 0.0481(3) Uani 1 1 d . . . . .
O1 O 1.4676(4) -0.0447(2) 0.21083(17) 0.0462(8) Uani 1 1 d . . . . .
O2 O 1.3264(3) 0.39529(19) 0.38566(16) 0.0435(7) Uani 1 1 d . . . . .
O3 O 0.7793(3) 0.60281(19) 0.03561(16) 0.0431(7) Uani 1 1 d . . . . .
O4 O 0.0055(4) 0.75411(19) -0.43575(16) 0.0445(8) Uani 1 1 d . . . . .
O5 O 0.8816(4) 0.4449(3) 0.3039(2) 0.0879(14) Uani 1 1 d . . . . .
O6 O 0.6822(7) 0.5754(3) 0.2587(3) 0.1167(18) Uani 1 1 d . . . . .
O7 O 0.6193(4) 0.4287(3) 0.3010(2) 0.0698(11) Uani 1 1 d . . . . .
O8 O 0.7961(5) 0.2174(3) 0.0195(4) 0.142(3) Uani 1 1 d . . . . .
O9 O 0.5907(7) 0.1937(3) 0.1110(3) 0.1186(19) Uani 1 1 d . . . . .
O10 O 0.5386(6) 0.2183(3) -0.0120(3) 0.1126(17) Uani 1 1 d . . . . .
O11 O 0.2238(4) 0.8867(2) 0.31349(19) 0.0571(9) Uani 1 1 d . . . . .
O12 O 0.2243(5) 0.7280(2) 0.3510(2) 0.0742(12) Uani 1 1 d . . . . .
O13 O -0.0215(4) 0.8351(2) 0.3264(2) 0.0682(10) Uani 1 1 d . . . . .
N1 N 1.6053(5) 0.0845(2) 0.4470(2) 0.0491(10) Uani 1 1 d . . . . .
N2 N 1.3388(4) 0.3071(2) 0.3085(2) 0.0451(10) Uani 1 1 d . . . . .
N3 N 1.2468(4) 0.3933(2) 0.2821(2) 0.0451(10) Uani 1 1 d . . . . .
N4 N 1.5602(5) -0.0427(2) 0.3114(2) 0.0499(10) Uani 1 1 d . . . . .
N5 N 1.4543(5) 0.0408(2) 0.2903(2) 0.0498(10) Uani 1 1 d . . . . .
N6 N 1.1393(5) 0.2559(2) 0.1674(2) 0.0488(10) Uani 1 1 d . . . . .
N7 N 0.9271(4) 0.4997(3) 0.1108(2) 0.0431(9) Uani 1 1 d . . . . .
N8 N 0.8707(4) 0.4559(2) 0.0645(2) 0.0437(9) Uani 1 1 d . . . . .
N9 N 0.5266(4) 0.5735(3) -0.1297(2) 0.0449(9) Uani 1 1 d . . . . .
N10 N 0.2190(4) 0.7904(3) -0.2608(2) 0.0474(10) Uani 1 1 d . . . . .
N11 N -0.1210(5) 0.8966(3) -0.4565(2) 0.0519(11) Uani 1 1 d . . . . .
N12 N -0.1586(5) 0.8517(3) -0.5073(2) 0.0521(11) Uani 1 1 d . . . . .
F1 F 0.5216(5) 0.5479(3) 0.4070(2) 0.1305(17) Uani 1 1 d . . . . .
F2 F 0.7518(6) 0.5667(4) 0.4076(3) 0.169(2) Uani 1 1 d . . . . .
F3 F 0.7004(6) 0.4360(4) 0.4432(2) 0.1370(18) Uani 1 1 d . . . . .
F4 F 0.5949(7) 0.0291(3) 0.0533(3) 0.162(2) Uani 1 1 d . . . . .
F5 F 0.7905(8) 0.0493(3) -0.0169(3) 0.172(2) Uani 1 1 d . . . . .
F6 F 0.8127(7) 0.0309(3) 0.0935(3) 0.151(2) Uani 1 1 d . . . . .
F7 F 0.3264(5) 0.7816(4) 0.1963(2) 0.1275(17) Uani 1 1 d . . . . .
F8 F 0.1079(5) 0.7393(3) 0.2084(2) 0.1081(14) Uani 1 1 d . . . . .
F9 F 0.1110(6) 0.8786(3) 0.1774(2) 0.1182(16) Uani 1 1 d . . . . .
C1 C 1.6516(7) -0.1836(4) 0.2598(4) 0.084(2) Uani 1 1 d . . . . .
H1A H 1.7515 -0.1947 0.2803 0.127 Uiso 1 1 d R U . . .
H1B H 1.6704 -0.1901 0.2101 0.127 Uiso 1 1 d R U . . .
H1C H 1.5906 -0.2265 0.2863 0.127 Uiso 1 1 d R U . . .
C2 C 1.5623(5) -0.0900(3) 0.2639(3) 0.0500(12) Uani 1 1 d . . . . .
C3 C 1.4038(5) 0.0358(3) 0.2323(2) 0.0392(10) Uani 1 1 d . . . . .
C4 C 1.2437(5) 0.1888(3) 0.2046(3) 0.0458(12) Uani 1 1 d . . . . .
H4 H 1.2853 0.2001 0.2436 0.055 Uiso 1 1 calc R U . . .
C5 C 1.2916(5) 0.1037(3) 0.1873(2) 0.0407(11) Uani 1 1 d . . . . .
C6 C 1.2325(6) 0.0866(3) 0.1292(3) 0.0508(13) Uani 1 1 d . . . . .
H6 H 1.2639 0.0301 0.1162 0.061 Uiso 1 1 calc R U . . .
C7 C 1.1256(6) 0.1551(4) 0.0908(3) 0.0607(15) Uani 1 1 d . . . . .
H7 H 1.0829 0.1454 0.0514 0.073 Uiso 1 1 calc R U . . .
C8 C 1.0832(6) 0.2373(3) 0.1112(3) 0.0541(13) Uani 1 1 d . . . . .
H8 H 1.0113 0.2830 0.0847 0.065 Uiso 1 1 calc R U . . .
C9 C 1.1703(7) 0.5384(3) 0.3253(3) 0.0731(18) Uani 1 1 d . . . . .
H9A H 1.1074 0.5601 0.2846 0.110 Uiso 1 1 d R U . . .
H9B H 1.2520 0.5725 0.3202 0.110 Uiso 1 1 d R U . . .
H9C H 1.1036 0.5457 0.3690 0.110 Uiso 1 1 d R U . . .
C10 C 1.2439(5) 0.4420(3) 0.3284(3) 0.0435(11) Uani 1 1 d . . . . .
C11 C 1.3822(5) 0.3128(3) 0.3687(2) 0.0368(10) Uani 1 1 d . . . . .
C12 C 1.5199(5) 0.1544(3) 0.4039(2) 0.0433(11) Uani 1 1 d . . . . .
H12 H 1.4878 0.1444 0.3620 0.052 Uiso 1 1 calc R U . . .
C13 C 1.4771(5) 0.2413(3) 0.4191(2) 0.0381(10) Uani 1 1 d . . . . .
C14 C 1.5239(6) 0.2568(3) 0.4809(3) 0.0512(13) Uani 1 1 d . . . . .
H14 H 1.4981 0.3144 0.4921 0.061 Uiso 1 1 calc R U . . .
C15 C 1.6105(7) 0.1840(4) 0.5261(3) 0.0645(16) Uani 1 1 d . . . . .
H15 H 1.6431 0.1919 0.5685 0.077 Uiso 1 1 calc R U . . .
C16 C 1.6473(6) 0.1011(3) 0.5078(3) 0.0585(14) Uani 1 1 d . . . . .
H16 H 1.7047 0.0531 0.5389 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8923(7) 0.6605(3) 0.1215(3) 0.0661(16) Uani 1 1 d . . . . .
H17A H 0.9433 0.6379 0.1657 0.099 Uiso 1 1 d R U . . .
H17B H 0.7903 0.6984 0.1309 0.099 Uiso 1 1 d R U . . .
H17C H 0.9570 0.6951 0.0871 0.099 Uiso 1 1 d R U . . .
C18 C 0.8719(5) 0.5852(3) 0.0922(2) 0.0459(11) Uani 1 1 d . . . . .
C19 C 0.7844(5) 0.5198(3) 0.0221(2) 0.0370(10) Uani 1 1 d . . . . .
C20 C 0.6074(5) 0.5834(3) -0.0774(2) 0.0403(11) Uani 1 1 d . . . . .
H20 H 0.6021 0.6411 -0.0691 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6987(5) 0.5093(3) -0.0352(2) 0.0364(10) Uani 1 1 d . . . . .
C22 C 0.7052(5) 0.4241(3) -0.0472(3) 0.0448(11) Uani 1 1 d . . . . .
H22 H 0.7641 0.3736 -0.0188 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6243(6) 0.4136(3) -0.1013(3) 0.0511(12) Uani 1 1 d . . . . .
H23 H 0.6284 0.3565 -0.1105 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5368(6) 0.4903(3) -0.1415(3) 0.0517(13) Uani 1 1 d . . . . .
H24 H 0.4824 0.4837 -0.1784 0.062 Uiso 1 1 calc R U . . .
C25 C -0.0787(6) 0.6931(3) -0.5284(3) 0.0558(13) Uani 1 1 d . . . . .
H25A H -0.1526 0.7124 -0.5651 0.084 Uiso 1 1 d R U . . .
H25B H -0.1078 0.6435 -0.4934 0.084 Uiso 1 1 d R U . . .
H25C H 0.0265 0.6741 -0.5503 0.084 Uiso 1 1 d R U . . .
C26 C -0.0822(6) 0.7684(3) -0.4928(2) 0.0439(11) Uani 1 1 d . . . . .
C27 C -0.0241(5) 0.8368(3) -0.4168(2) 0.0412(11) Uani 1 1 d . . . . .
C28 C 0.1504(5) 0.7791(3) -0.3166(2) 0.0415(11) Uani 1 1 d . . . . .
H28 H 0.1713 0.7220 -0.3285 0.050 Uiso 1 1 calc R U . . .
C29 C 0.0502(5) 0.8494(3) -0.3567(2) 0.0406(11) Uani 1 1 d . . . . .
C30 C 0.0193(6) 0.9338(3) -0.3388(3) 0.0557(14) Uani 1 1 d . . . . .
H30 H -0.0493 0.9823 -0.3646 0.067 Uiso 1 1 calc R U . . .
C31 C 0.0912(6) 0.9451(3) -0.2824(3) 0.0601(15) Uani 1 1 d . . . . .
H31 H 0.0735 1.0018 -0.2701 0.072 Uiso 1 1 calc R U . . .
C32 C 0.1888(6) 0.8728(3) -0.2444(3) 0.0536(13) Uani 1 1 d . . . . .
H32 H 0.2359 0.8811 -0.2057 0.064 Uiso 1 1 calc R U . . .
C33 C 0.6710(8) 0.5120(5) 0.3943(4) 0.0775(18) Uani 1 1 d . . . . .
C34 C 0.7198(9) 0.0696(5) 0.0428(4) 0.085(2) Uani 1 1 d . . . . .
C35 C 0.1750(8) 0.8029(4) 0.2191(3) 0.0716(16) 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 N4 2.209(4) . ?
Ag1 N12 2.211(4) 1_746 ?
Ag1 N1 2.458(4) . ?
Ag2 N7 2.284(3) . ?
Ag2 N3 2.297(4) . ?
Ag2 N6 2.352(4) . ?
Ag2 O5 2.591(4) . ?
Ag3 N9 2.152(3) . ?
Ag3 N10 2.154(3) . ?
S1 O5 1.415(4) . ?
S1 O6 1.415(4) . ?
S1 O7 1.433(4) . ?
S1 C33 1.796(6) . ?
S2 O8 1.382(5) . ?
S2 O9 1.406(5) . ?
S2 O10 1.447(4) . ?
S2 C34 1.757(7) . ?
S3 O12 1.421(3) . ?
S3 O11 1.429(3) . ?
S3 O13 1.436(4) . ?
S3 C35 1.809(6) . ?
O1 C2 1.350(5) . ?
O1 C3 1.365(5) . ?
O2 C11 1.348(5) . ?
O2 C10 1.356(5) . ?
O3 C19 1.352(5) . ?
O3 C18 1.369(5) . ?
O4 C26 1.354(5) . ?
O4 C27 1.362(5) . ?
N1 C12 1.337(5) . ?
N1 C16 1.347(6) . ?
N2 C11 1.276(5) . ?
N2 N3 1.408(4) . ?
N3 C10 1.271(6) . ?
N4 C2 1.274(6) . ?
N4 N5 1.411(5) . ?
N5 C3 1.262(5) . ?
N6 C8 1.338(6) . ?
N6 C4 1.344(5) . ?
N7 C18 1.285(6) . ?
N7 N8 1.413(5) . ?
N8 C19 1.285(5) . ?
N9 C24 1.334(6) . ?
N9 C20 1.343(5) . ?
N10 C32 1.336(6) . ?
N10 C28 1.343(5) . ?
N11 C27 1.277(5) . ?
N11 N12 1.413(5) . ?
N12 C26 1.292(6) . ?
N12 Ag1 2.210(4) 1_364 ?
F1 C33 1.299(7) . ?
F2 C33 1.298(7) . ?
F3 C33 1.326(7) . ?
F4 C34 1.346(8) . ?
F5 C34 1.283(8) . ?
F6 C34 1.289(7) . ?
F7 C35 1.317(7) . ?
F8 C35 1.316(6) . ?
F9 C35 1.309(7) . ?
C1 C2 1.488(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C5 1.461(5) . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(6) . ?
C6 C7 1.377(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.365(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.471(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C13 1.462(6) . ?
C12 C13 1.392(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(6) . ?
C14 C15 1.387(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.356(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.449(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C21 1.453(6) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(6) . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.463(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C29 1.450(6) . ?
C28 C29 1.375(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(6) . ?
C30 C31 1.370(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(6) . ?
C31 H31 0.9300 . ?
C32 H32 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
N4 Ag1 N12 151.96(14) . 1_746 ?
N4 Ag1 N1 103.68(13) . . ?
N12 Ag1 N1 104.13(14) 1_746 . ?
N7 Ag2 N3 143.19(14) . . ?
N7 Ag2 N6 109.20(13) . . ?
N3 Ag2 N6 104.96(13) . . ?
N7 Ag2 O5 94.06(14) . . ?
N3 Ag2 O5 77.79(13) . . ?
N6 Ag2 O5 123.73(15) . . ?
N9 Ag3 N10 175.45(15) . . ?
O5 S1 O6 116.7(3) . . ?
O5 S1 O7 111.7(2) . . ?
O6 S1 O7 114.8(3) . . ?
O5 S1 C33 103.8(3) . . ?
O6 S1 C33 104.4(3) . . ?
O7 S1 C33 103.5(3) . . ?
O8 S2 O9 115.4(4) . . ?
O8 S2 O10 114.8(4) . . ?
O9 S2 O10 112.3(3) . . ?
O8 S2 C34 102.5(3) . . ?
O9 S2 C34 104.7(3) . . ?
O10 S2 C34 105.6(3) . . ?
O12 S3 O11 114.9(2) . . ?
O12 S3 O13 114.7(2) . . ?
O11 S3 O13 114.5(2) . . ?
O12 S3 C35 104.6(3) . . ?
O11 S3 C35 103.7(3) . . ?
O13 S3 C35 102.4(3) . . ?
C2 O1 C3 102.7(3) . . ?
C11 O2 C10 103.0(3) . . ?
C19 O3 C18 103.7(3) . . ?
C26 O4 C27 103.6(3) . . ?
S1 O5 Ag2 129.2(2) . . ?
C12 N1 C16 116.9(4) . . ?
C12 N1 Ag1 119.0(3) . . ?
C16 N1 Ag1 124.0(3) . . ?
C11 N2 N3 105.4(3) . . ?
C10 N3 N2 106.8(3) . . ?
C10 N3 Ag2 132.5(3) . . ?
N2 N3 Ag2 116.7(3) . . ?
C2 N4 N5 106.9(3) . . ?
C2 N4 Ag1 134.5(3) . . ?
N5 N4 Ag1 118.6(3) . . ?
C3 N5 N4 105.6(4) . . ?
C8 N6 C4 116.9(4) . . ?
C8 N6 Ag2 122.8(3) . . ?
C4 N6 Ag2 120.1(3) . . ?
C18 N7 N8 107.6(3) . . ?
C18 N7 Ag2 139.1(3) . . ?
N8 N7 Ag2 113.2(3) . . ?
C19 N8 N7 105.2(3) . . ?
C24 N9 C20 118.6(4) . . ?
C24 N9 Ag3 118.1(3) . . ?
C20 N9 Ag3 123.3(3) . . ?
C32 N10 C28 118.6(4) . . ?
C32 N10 Ag3 116.6(3) . . ?
C28 N10 Ag3 124.8(3) . . ?
C27 N11 N12 105.6(4) . . ?
C26 N12 N11 107.1(4) . . ?
C26 N12 Ag1 136.9(3) . 1_364 ?
N11 N12 Ag1 115.9(3) . 1_364 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.6 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C2 O1 111.9(4) . . ?
N4 C2 C1 129.6(4) . . ?
O1 C2 C1 118.5(4) . . ?
N5 C3 O1 112.9(4) . . ?
N5 C3 C5 128.6(4) . . ?
O1 C3 C5 118.5(4) . . ?
N6 C4 C5 122.7(4) . . ?
N6 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 C3 123.0(4) . . ?
C4 C5 C3 117.8(4) . . ?
C5 C6 C7 118.5(4) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N6 C8 C7 123.7(4) . . ?
N6 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 O2 111.9(4) . . ?
N3 C10 C9 128.7(4) . . ?
O2 C10 C9 119.3(4) . . ?
N2 C11 O2 112.8(4) . . ?
N2 C11 C13 127.7(4) . . ?
O2 C11 C13 119.4(4) . . ?
N1 C12 C13 122.8(4) . . ?
N1 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 C11 122.5(4) . . ?
C12 C13 C11 118.4(4) . . ?
C13 C14 C15 118.0(4) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N1 C16 C15 123.7(4) . . ?
N1 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.3 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N7 C18 O3 110.7(4) . . ?
N7 C18 C17 130.6(4) . . ?
O3 C18 C17 118.7(4) . . ?
N8 C19 O3 112.8(4) . . ?
N8 C19 C21 126.4(4) . . ?
O3 C19 C21 120.9(3) . . ?
N9 C20 C21 121.5(4) . . ?
N9 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 C19 119.5(4) . . ?
C20 C21 C19 121.5(4) . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 118.1(5) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
N9 C24 C23 123.0(4) . . ?
N9 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N12 C26 O4 111.1(4) . . ?
N12 C26 C25 129.7(4) . . ?
O4 C26 C25 119.2(4) . . ?
N11 C27 O4 112.6(4) . . ?
N11 C27 C29 127.0(4) . . ?
O4 C27 C29 120.4(3) . . ?
N10 C28 C29 121.9(4) . . ?
N10 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 118.9(4) . . ?
C28 C29 C27 121.8(4) . . ?
C30 C29 C27 119.4(4) . . ?
C31 C30 C29 118.8(4) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
N10 C32 C31 122.1(4) . . ?
N10 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
F2 C33 F1 106.9(6) . . ?
F2 C33 F3 107.7(6) . . ?
F1 C33 F3 105.8(6) . . ?
F2 C33 S1 112.3(5) . . ?
F1 C33 S1 113.0(5) . . ?
F3 C33 S1 110.7(5) . . ?
F5 C34 F6 108.2(7) . . ?
F5 C34 F4 102.9(6) . . ?
F6 C34 F4 108.4(7) . . ?
F5 C34 S2 114.0(6) . . ?
F6 C34 S2 111.8(5) . . ?
F4 C34 S2 111.1(5) . . ?
F9 C35 F8 107.0(5) . . ?
F9 C35 F7 107.9(6) . . ?
F8 C35 F7 106.9(5) . . ?
F9 C35 S3 111.1(5) . . ?
F8 C35 S3 111.8(5) . . ?
F7 C35 S3 111.8(4) . . ?

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
O6 S1 O5 Ag2 -57.1(4) . . . . ?
O7 S1 O5 Ag2 77.9(4) . . . . ?
C33 S1 O5 Ag2 -171.3(3) . . . . ?
C11 N2 N3 C10 0.1(5) . . . . ?
C11 N2 N3 Ag2 -160.2(3) . . . . ?
C2 N4 N5 C3 -0.3(6) . . . . ?
Ag1 N4 N5 C3 176.8(3) . . . . ?
C18 N7 N8 C19 -0.6(5) . . . . ?
Ag2 N7 N8 C19 177.7(3) . . . . ?
C27 N11 N12 C26 0.9(5) . . . . ?
C27 N11 N12 Ag1 -175.3(3) . . . 1_364 ?
N5 N4 C2 O1 1.0(6) . . . . ?
Ag1 N4 C2 O1 -175.4(3) . . . . ?
N5 N4 C2 C1 -179.1(6) . . . . ?
Ag1 N4 C2 C1 4.5(9) . . . . ?
C3 O1 C2 N4 -1.3(5) . . . . ?
C3 O1 C2 C1 178.8(5) . . . . ?
N4 N5 C3 O1 -0.6(5) . . . . ?
N4 N5 C3 C5 -179.8(4) . . . . ?
C2 O1 C3 N5 1.1(5) . . . . ?
C2 O1 C3 C5 -179.6(4) . . . . ?
C8 N6 C4 C5 -0.7(7) . . . . ?
Ag2 N6 C4 C5 -175.9(4) . . . . ?
N6 C4 C5 C6 0.9(7) . . . . ?
N6 C4 C5 C3 -179.1(4) . . . . ?
N5 C3 C5 C6 -172.7(5) . . . . ?
O1 C3 C5 C6 8.1(7) . . . . ?
N5 C3 C5 C4 7.2(8) . . . . ?
O1 C3 C5 C4 -171.9(4) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C3 C5 C6 C7 179.2(5) . . . . ?
C5 C6 C7 C8 0.5(8) . . . . ?
C4 N6 C8 C7 0.3(8) . . . . ?
Ag2 N6 C8 C7 175.5(4) . . . . ?
C6 C7 C8 N6 -0.3(9) . . . . ?
N2 N3 C10 O2 -0.7(5) . . . . ?
Ag2 N3 C10 O2 155.3(3) . . . . ?
N2 N3 C10 C9 177.0(5) . . . . ?
Ag2 N3 C10 C9 -27.0(8) . . . . ?
C11 O2 C10 N3 1.0(5) . . . . ?
C11 O2 C10 C9 -177.0(5) . . . . ?
N3 N2 C11 O2 0.5(5) . . . . ?
N3 N2 C11 C13 178.4(4) . . . . ?
C10 O2 C11 N2 -0.9(5) . . . . ?
C10 O2 C11 C13 -179.0(4) . . . . ?
C16 N1 C12 C13 1.1(7) . . . . ?
Ag1 N1 C12 C13 -175.4(3) . . . . ?
N1 C12 C13 C14 0.0(7) . . . . ?
N1 C12 C13 C11 -179.4(4) . . . . ?
N2 C11 C13 C14 176.5(5) . . . . ?
O2 C11 C13 C14 -5.7(7) . . . . ?
N2 C11 C13 C12 -4.2(7) . . . . ?
O2 C11 C13 C12 173.6(4) . . . . ?
C12 C13 C14 C15 -0.8(7) . . . . ?
C11 C13 C14 C15 178.5(5) . . . . ?
C13 C14 C15 C16 0.6(8) . . . . ?
C12 N1 C16 C15 -1.3(8) . . . . ?
Ag1 N1 C16 C15 174.9(4) . . . . ?
C14 C15 C16 N1 0.5(9) . . . . ?
N8 N7 C18 O3 0.3(5) . . . . ?
Ag2 N7 C18 O3 -177.2(3) . . . . ?
N8 N7 C18 C17 180.0(5) . . . . ?
Ag2 N7 C18 C17 2.5(9) . . . . ?
C19 O3 C18 N7 0.0(5) . . . . ?
C19 O3 C18 C17 -179.7(4) . . . . ?
N7 N8 C19 O3 0.6(5) . . . . ?
N7 N8 C19 C21 -179.6(4) . . . . ?
C18 O3 C19 N8 -0.4(5) . . . . ?
C18 O3 C19 C21 179.8(4) . . . . ?
C24 N9 C20 C21 -0.7(7) . . . . ?
Ag3 N9 C20 C21 178.8(3) . . . . ?
N9 C20 C21 C22 -0.5(7) . . . . ?
N9 C20 C21 C19 -179.1(4) . . . . ?
N8 C19 C21 C22 0.7(7) . . . . ?
O3 C19 C21 C22 -179.4(4) . . . . ?
N8 C19 C21 C20 179.4(4) . . . . ?
O3 C19 C21 C20 -0.8(7) . . . . ?
C20 C21 C22 C23 1.3(7) . . . . ?
C19 C21 C22 C23 179.9(4) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C20 N9 C24 C23 1.2(7) . . . . ?
Ag3 N9 C24 C23 -178.3(4) . . . . ?
C22 C23 C24 N9 -0.5(8) . . . . ?
N11 N12 C26 O4 -0.4(6) . . . . ?
Ag1 N12 C26 O4 174.6(3) 1_364 . . . ?
N11 N12 C26 C25 180.0(5) . . . . ?
Ag1 N12 C26 C25 -5.0(9) 1_364 . . . ?
C27 O4 C26 N12 -0.2(5) . . . . ?
C27 O4 C26 C25 179.5(4) . . . . ?
N12 N11 C27 O4 -1.0(5) . . . . ?
N12 N11 C27 C29 179.7(5) . . . . ?
C26 O4 C27 N11 0.8(5) . . . . ?
C26 O4 C27 C29 -179.9(4) . . . . ?
C32 N10 C28 C29 -0.3(7) . . . . ?
Ag3 N10 C28 C29 -179.3(3) . . . . ?
N10 C28 C29 C30 -0.2(7) . . . . ?
N10 C28 C29 C27 -179.8(4) . . . . ?
N11 C27 C29 C28 178.5(5) . . . . ?
O4 C27 C29 C28 -0.8(7) . . . . ?
N11 C27 C29 C30 -1.2(8) . . . . ?
O4 C27 C29 C30 179.6(4) . . . . ?
C28 C29 C30 C31 0.9(8) . . . . ?
C27 C29 C30 C31 -179.4(5) . . . . ?
C29 C30 C31 C32 -1.3(9) . . . . ?
C28 N10 C32 C31 -0.1(8) . . . . ?
Ag3 N10 C32 C31 179.0(4) . . . . ?
C30 C31 C32 N10 0.9(9) . . . . ?
O5 S1 C33 F2 63.2(6) . . . . ?
O6 S1 C33 F2 -59.6(6) . . . . ?
O7 S1 C33 F2 179.9(5) . . . . ?
O5 S1 C33 F1 -175.8(5) . . . . ?
O6 S1 C33 F1 61.4(6) . . . . ?
O7 S1 C33 F1 -59.1(6) . . . . ?
O5 S1 C33 F3 -57.3(6) . . . . ?
O6 S1 C33 F3 180.0(5) . . . . ?
O7 S1 C33 F3 59.5(5) . . . . ?
O8 S2 C34 F5 -56.3(7) . . . . ?
O9 S2 C34 F5 -177.1(6) . . . . ?
O10 S2 C34 F5 64.2(7) . . . . ?
O8 S2 C34 F6 66.8(7) . . . . ?
O9 S2 C34 F6 -54.0(7) . . . . ?
O10 S2 C34 F6 -172.7(6) . . . . ?
O8 S2 C34 F4 -172.0(6) . . . . ?
O9 S2 C34 F4 67.2(6) . . . . ?
O10 S2 C34 F4 -51.5(6) . . . . ?
O12 S3 C35 F9 -179.5(5) . . . . ?
O11 S3 C35 F9 -58.8(5) . . . . ?
O13 S3 C35 F9 60.5(5) . . . . ?
O12 S3 C35 F8 61.0(5) . . . . ?
O11 S3 C35 F8 -178.3(4) . . . . ?
O13 S3 C35 F8 -59.0(5) . . . . ?
O12 S3 C35 F7 -58.9(5) . . . . ?
O11 S3 C35 F7 61.8(5) . . . . ?
O13 S3 C35 F7 -178.8(5) . . . . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_n160324b
_database_code_depnum_ccdc_archive 'CCDC 1486507'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H21 Ag2 F12 N9 O3 P2'
_chemical_formula_weight         989.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.0183(13)
_cell_length_b                   10.8981(17)
_cell_length_c                   19.524(3)
_cell_angle_alpha                104.313(3)
_cell_angle_beta                 91.093(3)
_cell_angle_gamma                112.549(3)
_cell_volume                     1703.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2966
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      24.46

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   0.755
_exptl_transmission_factor_max   0.803
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.353
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12765
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.085
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8421
_reflns_number_gt                5560
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0758P)²+0.5071P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8421
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1590
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Ag1 Ag 1.45458(5) 0.72962(4) 0.76395(2) 0.04795(14) Uani 1 1 d . . . . .
Ag2 Ag 0.91986(5) 0.89321(5) 0.78745(2) 0.05013(14) Uani 1 1 d . . . . .
P1 P 0.7073(3) 0.36008(19) 0.87165(9) 0.0743(5) Uani 1 1 d . . . . .
P2 P 0.3753(2) 0.23890(18) 0.48802(8) 0.0574(4) Uani 1 1 d . . . . .
O1 O 0.6402(4) 0.4136(3) 0.67931(18) 0.0399(8) Uani 1 1 d . . . . .
O2 O 0.7793(5) 1.2254(4) 1.0373(2) 0.0589(11) Uani 1 1 d . . . . .
O3 O 0.6585(4) 1.0937(4) 0.6791(2) 0.0456(9) Uani 1 1 d . . . . .
N1 N 0.7508(4) 0.6389(4) 0.7243(2) 0.0376(9) Uani 1 1 d . . . . .
N2 N 0.5883(4) 0.5873(4) 0.7379(2) 0.0388(9) Uani 1 1 d . . . . .
N3 N 1.2089(5) 0.6037(4) 0.6822(2) 0.0425(10) Uani 1 1 d . . . . .
N4 N 0.6596(6) 1.2298(5) 1.1326(2) 0.0549(12) Uani 1 1 d . . . . .
N5 N 0.6579(7) 1.0964(5) 1.1061(3) 0.0662(14) Uani 1 1 d . . . . .
N6 N 0.8426(5) 0.8916(4) 0.8949(2) 0.0456(10) Uani 1 1 d . . . . .
N7 N 0.7631(5) 0.9999(4) 0.7420(2) 0.0453(10) Uani 1 1 d . . . . .
N8 N 0.5934(4) 0.9354(4) 0.7369(2) 0.0400(9) Uani 1 1 d . . . . .
N9 N 0.1068(5) 0.9221(5) 0.7129(2) 0.0422(10) Uani 1 1 d . . . . .
F1 F 0.8327(6) 0.4819(5) 0.9324(2) 0.0997(15) Uani 1 1 d . . . . .
F2 F 0.6133(8) 0.2992(8) 0.9285(4) 0.173(3) Uani 1 1 d . . . . .
F3 F 0.6038(8) 0.4459(6) 0.8690(3) 0.145(3) Uani 1 1 d . . . . .
F4 F 0.5789(8) 0.2384(6) 0.8109(3) 0.153(3) Uani 1 1 d . . . . .
F5 F 0.8143(9) 0.2782(6) 0.8732(4) 0.146(2) Uani 1 1 d . . . . .
F6 F 0.8039(9) 0.4241(8) 0.8149(3) 0.170(3) Uani 1 1 d . . . . .
F7 F 0.2805(8) 0.3050(6) 0.4517(4) 0.145(3) Uani 1 1 d . . . . .
F8 F 0.2692(8) 0.0911(5) 0.4386(3) 0.133(2) Uani 1 1 d . . . . .
F9 F 0.5012(10) 0.2630(8) 0.4370(4) 0.183(3) Uani 1 1 d . . . . .
F10 F 0.4608(7) 0.1750(6) 0.5288(3) 0.134(2) Uani 1 1 d . . . . .
F11 F 0.4745(7) 0.3848(5) 0.5391(3) 0.123(2) Uani 1 1 d . . . . .
F12 F 0.2401(9) 0.2136(7) 0.5376(4) 0.176(3) Uani 1 1 d . . . . .
C1 C 1.2029(7) 0.5263(6) 0.6160(3) 0.0516(14) Uani 1 1 d . . . . .
H1 H 1.2994 0.5287 0.5991 0.062 Uiso 1 1 calc R U . . .
C2 C 1.0593(7) 0.4433(7) 0.5718(3) 0.0573(15) Uani 1 1 d . . . . .
H2 H 1.0594 0.3880 0.5271 0.069 Uiso 1 1 calc R U . . .
C3 C 0.9167(7) 0.4438(6) 0.5948(3) 0.0518(13) Uani 1 1 d . . . . .
H3 H 0.8187 0.3898 0.5657 0.062 Uiso 1 1 calc R U . . .
C4 C 0.9213(5) 0.5263(5) 0.6622(3) 0.0344(10) Uani 1 1 d . . . . .
C5 C 1.0692(5) 0.6022(5) 0.7034(3) 0.0384(11) Uani 1 1 d . . . . .
H5 H 1.0715 0.6557 0.7490 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7753(5) 0.5335(5) 0.6896(2) 0.0348(10) Uani 1 1 d . . . . .
C7 C 0.5294(5) 0.4556(5) 0.7103(3) 0.0400(11) Uani 1 1 d . . . . .
C8 C 0.3676(6) 0.3521(6) 0.7119(3) 0.0556(15) Uani 1 1 d . . . . .
H8A H 0.3715 0.3111 0.7497 0.083 Uiso 1 1 d R U . . .
H8B H 0.3329 0.2818 0.6672 0.083 Uiso 1 1 d R U . . .
H8C H 0.2928 0.3960 0.7197 0.083 Uiso 1 1 d R U . . .
C9 C 0.8153(7) 0.9966(6) 0.9391(3) 0.0467(12) Uani 1 1 d . . . . .
H9 H 0.8382 1.0780 0.9261 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7547(7) 0.9856(6) 1.0024(3) 0.0487(13) Uani 1 1 d . . . . .
C11 C 0.7181(9) 0.8674(7) 1.0214(3) 0.0656(17) Uani 1 1 d . . . . .
H11 H 0.6755 0.8584 1.0638 0.079 Uiso 1 1 calc R U . . .
C12 C 0.7447(10) 0.7603(7) 0.9770(3) 0.076(2) Uani 1 1 d . . . . .
H12 H 0.7204 0.6780 0.9891 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8074(8) 0.7759(6) 0.9145(3) 0.0559(14) Uani 1 1 d . . . . .
H13 H 0.8260 0.7033 0.8850 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7273(7) 1.1013(6) 1.0501(3) 0.0463(12) Uani 1 1 d . . . . .
C15 C 0.7298(8) 1.3009(6) 1.0907(3) 0.0520(14) Uani 1 1 d . . . . .
C16 C 0.7661(11) 1.4474(7) 1.0964(4) 0.085(2) Uani 1 1 d . . . . .
H16A H 0.7075 1.4535 1.0568 0.128 Uiso 1 1 d R U . . .
H16B H 0.8802 1.4960 1.0963 0.128 Uiso 1 1 d R U . . .
H16C H 0.7344 1.4878 1.1400 0.128 Uiso 1 1 d R U . . .
C17 C 0.0526(7) 0.9013(6) 0.6456(3) 0.0520(14) Uani 1 1 d . . . . .
H17 H -0.0579 0.8739 0.6337 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1518(7) 0.9183(7) 0.5914(3) 0.0619(16) Uani 1 1 d . . . . .
H18 H 0.1097 0.9078 0.5455 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3147(7) 0.9512(7) 0.6086(3) 0.0545(14) Uani 1 1 d . . . . .
H19 H 0.3851 0.9627 0.5743 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3704(6) 0.9665(5) 0.6781(3) 0.0380(10) Uani 1 1 d . . . . .
C21 C 0.2641(5) 0.9523(5) 0.7283(3) 0.0372(10) Uani 1 1 d . . . . .
H21 H 0.3035 0.9643 0.7749 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5395(5) 0.9950(5) 0.6996(2) 0.0363(10) Uani 1 1 d . . . . .
C23 C 0.7947(6) 1.0919(6) 0.7083(3) 0.0473(13) Uani 1 1 d . . . . .
C24 C 0.9537(7) 1.1911(7) 0.6988(5) 0.077(2) Uani 1 1 d . . . . .
H24A H 1.0382 1.1765 0.7218 0.115 Uiso 1 1 d R U . . .
H24B H 0.9628 1.2836 0.7197 0.115 Uiso 1 1 d R U . . .
H24C H 0.9634 1.1777 0.6489 0.115 Uiso 1 1 d R 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 N2 2.277(4) 1_655 ?
Ag1 N4 2.307(4) 2_777 ?
Ag1 N8 2.309(4) 1_655 ?
Ag1 N3 2.406(4) . ?
Ag2 N6 2.225(4) . ?
Ag2 N9 2.231(4) 1_655 ?
Ag2 N7 2.421(4) . ?
Ag2 N1 2.554(4) . ?
P1 F2 1.536(6) . ?
P1 F5 1.549(5) . ?
P1 F6 1.558(6) . ?
P1 F3 1.563(5) . ?
P1 F1 1.571(5) . ?
P1 F4 1.581(5) . ?
P2 F9 1.515(6) . ?
P2 F10 1.542(5) . ?
P2 F11 1.553(5) . ?
P2 F12 1.555(6) . ?
P2 F8 1.567(5) . ?
P2 F7 1.567(5) . ?
O1 C7 1.346(6) . ?
O1 C6 1.369(6) . ?
O2 C14 1.339(6) . ?
O2 C15 1.356(6) . ?
O3 C22 1.346(5) . ?
O3 C23 1.354(6) . ?
N1 C6 1.282(6) . ?
N1 N2 1.411(5) . ?
N2 C7 1.286(6) . ?
N2 Ag1 2.277(4) 1_455 ?
N3 C5 1.330(6) . ?
N3 C1 1.345(7) . ?
N4 C15 1.275(7) . ?
N4 N5 1.412(7) . ?
N4 Ag1 2.307(4) 2_777 ?
N5 C14 1.273(7) . ?
N6 C13 1.332(7) . ?
N6 C9 1.361(6) . ?
N7 C23 1.278(7) . ?
N7 N8 1.408(5) . ?
N8 C22 1.286(6) . ?
N8 Ag1 2.309(4) 1_455 ?
N9 C17 1.326(7) . ?
N9 C21 1.337(6) . ?
N9 Ag2 2.231(4) 1_455 ?
C1 C2 1.383(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(6) . ?
C4 C6 1.452(6) . ?
C5 H5 0.9300 . ?
C7 C8 1.469(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.375(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.349(8) . ?
C10 C14 1.478(7) . ?
C11 C12 1.377(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.476(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.400(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(6) . ?
C20 C22 1.464(6) . ?
C21 H21 0.9300 . ?
C23 C24 1.476(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N4 124.79(16) 1_655 2_777 ?
N2 Ag1 N8 111.05(14) 1_655 1_655 ?
N4 Ag1 N8 109.87(16) 2_777 1_655 ?
N2 Ag1 N3 102.49(14) 1_655 . ?
N4 Ag1 N3 98.30(17) 2_777 . ?
N8 Ag1 N3 108.07(14) 1_655 . ?
N6 Ag2 N9 152.34(16) . 1_655 ?
N6 Ag2 N7 102.44(15) . . ?
N9 Ag2 N7 98.82(15) 1_655 . ?
N6 Ag2 N1 97.59(15) . . ?
N9 Ag2 N1 95.79(14) 1_655 . ?
N7 Ag2 N1 100.30(14) . . ?
F2 P1 F5 90.2(4) . . ?
F2 P1 F6 179.1(4) . . ?
F5 P1 F6 90.1(4) . . ?
F2 P1 F3 91.6(5) . . ?
F5 P1 F3 178.1(5) . . ?
F6 P1 F3 88.1(4) . . ?
F2 P1 F1 89.5(3) . . ?
F5 P1 F1 88.4(3) . . ?
F6 P1 F1 89.7(4) . . ?
F3 P1 F1 91.0(3) . . ?
F2 P1 F4 90.2(4) . . ?
F5 P1 F4 92.4(4) . . ?
F6 P1 F4 90.7(4) . . ?
F3 P1 F4 88.2(3) . . ?
F1 P1 F4 179.1(4) . . ?
F9 P2 F10 92.5(4) . . ?
F9 P2 F11 90.5(4) . . ?
F10 P2 F11 90.6(3) . . ?
F9 P2 F12 177.3(5) . . ?
F10 P2 F12 89.9(4) . . ?
F11 P2 F12 90.8(4) . . ?
F9 P2 F8 92.0(4) . . ?
F10 P2 F8 89.6(3) . . ?
F11 P2 F8 177.5(4) . . ?
F12 P2 F8 86.8(4) . . ?
F9 P2 F7 91.9(4) . . ?
F10 P2 F7 175.5(4) . . ?
F11 P2 F7 88.2(3) . . ?
F12 P2 F7 85.7(4) . . ?
F8 P2 F7 91.4(3) . . ?
C7 O1 C6 103.8(4) . . ?
C14 O2 C15 103.3(4) . . ?
C22 O3 C23 103.2(4) . . ?
C6 N1 N2 105.9(4) . . ?
C6 N1 Ag2 137.5(3) . . ?
N2 N1 Ag2 115.7(3) . . ?
C7 N2 N1 106.9(4) . . ?
C7 N2 Ag1 128.6(3) . 1_455 ?
N1 N2 Ag1 120.5(3) . 1_455 ?
C5 N3 C1 117.0(4) . . ?
C5 N3 Ag1 119.8(3) . . ?
C1 N3 Ag1 123.2(3) . . ?
C15 N4 N5 107.6(4) . . ?
C15 N4 Ag1 135.6(4) . 2_777 ?
N5 N4 Ag1 116.9(3) . 2_777 ?
C14 N5 N4 104.4(5) . . ?
C13 N6 C9 117.8(5) . . ?
C13 N6 Ag2 117.8(3) . . ?
C9 N6 Ag2 124.1(4) . . ?
C23 N7 N8 106.8(4) . . ?
C23 N7 Ag2 134.3(3) . . ?
N8 N7 Ag2 117.6(3) . . ?
C22 N8 N7 105.2(4) . . ?
C22 N8 Ag1 128.3(3) . 1_455 ?
N7 N8 Ag1 124.4(3) . 1_455 ?
C17 N9 C21 117.4(4) . . ?
C17 N9 Ag2 115.4(3) . 1_455 ?
C21 N9 Ag2 127.1(3) . 1_455 ?
N3 C1 C2 122.9(5) . . ?
N3 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C6 120.1(4) . . ?
C3 C4 C6 121.7(4) . . ?
N3 C5 C4 124.1(5) . . ?
N3 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N1 C6 O1 111.7(4) . . ?
N1 C6 C4 129.5(4) . . ?
O1 C6 C4 118.7(4) . . ?
N2 C7 O1 111.6(4) . . ?
N2 C7 C8 129.1(5) . . ?
O1 C7 C8 119.2(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C9 C10 121.7(5) . . ?
N6 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 C14 119.2(5) . . ?
C9 C10 C14 120.9(5) . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.5(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N6 C13 C12 122.1(5) . . ?
N6 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N5 C14 O2 113.7(5) . . ?
N5 C14 C10 125.4(5) . . ?
O2 C14 C10 120.9(4) . . ?
N4 C15 O2 110.9(5) . . ?
N4 C15 C16 128.6(5) . . ?
O2 C15 C16 120.4(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.4 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N9 C17 C18 123.9(5) . . ?
N9 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C19 C18 C17 117.7(5) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 C22 118.9(4) . . ?
C19 C20 C22 121.7(4) . . ?
N9 C21 C20 122.9(5) . . ?
N9 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N8 C22 O3 112.8(4) . . ?
N8 C22 C20 127.7(4) . . ?
O3 C22 C20 119.5(4) . . ?
N7 C23 O3 112.0(4) . . ?
N7 C23 C24 128.9(5) . . ?
O3 C23 C24 119.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 N2 C7 0.0(5) . . . . ?
Ag2 N1 N2 C7 -171.2(3) . . . . ?
C6 N1 N2 Ag1 -159.3(3) . . . 1_455 ?
Ag2 N1 N2 Ag1 29.5(4) . . . 1_455 ?
C15 N4 N5 C14 -0.4(7) . . . . ?
Ag1 N4 N5 C14 -179.7(4) 2_777 . . . ?
C23 N7 N8 C22 0.7(6) . . . . ?
Ag2 N7 N8 C22 -168.1(3) . . . . ?
C23 N7 N8 Ag1 165.7(4) . . . 1_455 ?
Ag2 N7 N8 Ag1 -3.1(5) . . . 1_455 ?
C5 N3 C1 C2 -2.7(8) . . . . ?
Ag1 N3 C1 C2 173.4(4) . . . . ?
N3 C1 C2 C3 2.9(9) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C2 C3 C4 C6 179.0(5) . . . . ?
C1 N3 C5 C4 0.5(7) . . . . ?
Ag1 N3 C5 C4 -175.7(4) . . . . ?
C3 C4 C5 N3 1.4(8) . . . . ?
C6 C4 C5 N3 -178.7(4) . . . . ?
N2 N1 C6 O1 -0.4(5) . . . . ?
Ag2 N1 C6 O1 167.7(3) . . . . ?
N2 N1 C6 C4 -179.7(5) . . . . ?
Ag2 N1 C6 C4 -11.5(8) . . . . ?
C7 O1 C6 N1 0.7(5) . . . . ?
C7 O1 C6 C4 -180.0(4) . . . . ?
C5 C4 C6 N1 42.9(8) . . . . ?
C3 C4 C6 N1 -137.3(6) . . . . ?
C5 C4 C6 O1 -136.3(5) . . . . ?
C3 C4 C6 O1 43.5(7) . . . . ?
N1 N2 C7 O1 0.4(5) . . . . ?
Ag1 N2 C7 O1 157.5(3) 1_455 . . . ?
N1 N2 C7 C8 177.3(5) . . . . ?
Ag1 N2 C7 C8 -25.6(8) 1_455 . . . ?
C6 O1 C7 N2 -0.7(5) . . . . ?
C6 O1 C7 C8 -177.9(5) . . . . ?
C13 N6 C9 C10 0.5(8) . . . . ?
Ag2 N6 C9 C10 174.5(4) . . . . ?
N6 C9 C10 C11 -1.2(9) . . . . ?
N6 C9 C10 C14 179.4(5) . . . . ?
C9 C10 C11 C12 0.9(10) . . . . ?
C14 C10 C11 C12 -179.6(6) . . . . ?
C10 C11 C12 C13 -0.1(12) . . . . ?
C9 N6 C13 C12 0.3(9) . . . . ?
Ag2 N6 C13 C12 -174.0(5) . . . . ?
C11 C12 C13 N6 -0.6(12) . . . . ?
N4 N5 C14 O2 1.7(7) . . . . ?
N4 N5 C14 C10 -179.6(5) . . . . ?
C15 O2 C14 N5 -2.3(7) . . . . ?
C15 O2 C14 C10 179.0(5) . . . . ?
C11 C10 C14 N5 -6.4(10) . . . . ?
C9 C10 C14 N5 173.0(6) . . . . ?
C11 C10 C14 O2 172.2(6) . . . . ?
C9 C10 C14 O2 -8.4(8) . . . . ?
N5 N4 C15 O2 -1.0(7) . . . . ?
Ag1 N4 C15 O2 178.2(4) 2_777 . . . ?
N5 N4 C15 C16 -178.0(7) . . . . ?
Ag1 N4 C15 C16 1.2(11) 2_777 . . . ?
C14 O2 C15 N4 1.9(7) . . . . ?
C14 O2 C15 C16 179.2(6) . . . . ?
C21 N9 C17 C18 -4.4(9) . . . . ?
Ag2 N9 C17 C18 178.1(5) 1_455 . . . ?
N9 C17 C18 C19 3.7(10) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C18 C19 C20 C21 -1.7(9) . . . . ?
C18 C19 C20 C22 177.2(5) . . . . ?
C17 N9 C21 C20 2.0(8) . . . . ?
Ag2 N9 C21 C20 179.1(4) 1_455 . . . ?
C19 C20 C21 N9 1.0(8) . . . . ?
C22 C20 C21 N9 -177.9(4) . . . . ?
N7 N8 C22 O3 0.1(5) . . . . ?
Ag1 N8 C22 O3 -164.1(3) 1_455 . . . ?
N7 N8 C22 C20 179.6(5) . . . . ?
Ag1 N8 C22 C20 15.4(7) 1_455 . . . ?
C23 O3 C22 N8 -0.8(6) . . . . ?
C23 O3 C22 C20 179.6(5) . . . . ?
C21 C20 C22 N8 46.1(8) . . . . ?
C19 C20 C22 N8 -132.8(6) . . . . ?
C21 C20 C22 O3 -134.4(5) . . . . ?
C19 C20 C22 O3 46.6(7) . . . . ?
N8 N7 C23 O3 -1.2(6) . . . . ?
Ag2 N7 C23 O3 164.8(3) . . . . ?
N8 N7 C23 C24 178.3(6) . . . . ?
Ag2 N7 C23 C24 -15.6(10) . . . . ?
C22 O3 C23 N7 1.3(6) . . . . ?
C22 O3 C23 C24 -178.3(6) . . . . ?

_refine_diff_density_max         1.283
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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 1486505'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Cd N8 O2 S2'
_chemical_formula_weight         550.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.0427(13)
_cell_length_b                   10.0230(10)
_cell_length_c                   7.5702(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.733(3)
_cell_angle_gamma                90.00
_cell_volume                     1039.30(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      3.408
_cell_measurement_theta_max      27.453

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15068
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2025
_reflns_number_gt                1786
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0253P)²+1.9867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2025
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.5000 0.0000 0.02293(11) Uani 1 2 d S . .
S1 S 0.90041(7) 0.03377(8) 0.15084(11) 0.0367(2) Uani 1 1 d . . .
O1 O 0.51798(15) 0.5646(2) 0.2296(3) 0.0313(5) Uani 1 1 d . . .
N1 N 0.85249(17) 0.5587(3) 0.0820(3) 0.0258(5) Uani 1 1 d . . .
N2 N 0.5245(2) 0.7663(3) 0.1183(4) 0.0402(7) Uani 1 1 d . . .
N3 N 0.4336(2) 0.7494(3) 0.1648(4) 0.0411(7) Uani 1 1 d . . .
N4 N 0.9772(2) 0.2777(3) 0.0684(4) 0.0369(6) Uani 1 1 d . . .
C1 C 0.7084(2) 0.4969(3) 0.1841(4) 0.0307(6) Uani 1 1 d . . .
H1 H 0.6744 0.4328 0.2344 0.037 Uiso 1 1 calc R . .
C2 C 0.8005(2) 0.4700(3) 0.1541(4) 0.0319(7) Uani 1 1 d . . .
H2 H 0.8275 0.3862 0.1856 0.038 Uiso 1 1 calc R . .
C3 C 0.8137(2) 0.6800(3) 0.0424(4) 0.0283(6) Uani 1 1 d . . .
H3 H 0.8498 0.7433 -0.0045 0.034 Uiso 1 1 calc R . .
C4 C 0.7230(2) 0.7153(3) 0.0678(4) 0.0295(7) Uani 1 1 d . . .
H4 H 0.6987 0.8007 0.0387 0.035 Uiso 1 1 calc R . .
C5 C 0.6684(2) 0.6217(3) 0.1374(4) 0.0250(6) Uani 1 1 d . . .
C6 C 0.5707(2) 0.6561(3) 0.1592(4) 0.0268(6) Uani 1 1 d . . .
C7 C 0.4336(2) 0.6320(3) 0.2295(4) 0.0305(7) Uani 1 1 d . . .
C8 C 0.3566(2) 0.5646(4) 0.3019(5) 0.0406(8) Uani 1 1 d . . .
H8A H 0.3800 0.5482 0.4290 0.061 Uiso 1 1 calc R . .
H8B H 0.3401 0.4814 0.2399 0.061 Uiso 1 1 calc R . .
H8C H 0.2998 0.6205 0.2839 0.061 Uiso 1 1 calc R . .
C9 C 0.9461(2) 0.1769(3) 0.1036(4) 0.0249(6) 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
Cd1 N4 2.325(3) . ?
Cd1 N4 2.325(3) 3_765 ?
Cd1 N1 2.364(2) . ?
Cd1 N1 2.364(2) 3_765 ?
Cd1 S1 2.7253(9) 4_565 ?
Cd1 S1 2.7253(9) 2_755 ?
S1 C9 1.643(3) . ?
S1 Cd1 2.7253(9) 2_745 ?
O1 C6 1.359(4) . ?
O1 C7 1.364(4) . ?
N1 C3 1.338(4) . ?
N1 C2 1.341(4) . ?
N2 C6 1.284(4) . ?
N2 N3 1.407(4) . ?
N3 C7 1.275(4) . ?
N4 C9 1.155(4) . ?
C1 C5 1.384(4) . ?
C1 C2 1.388(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.458(4) . ?
C7 C8 1.478(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 N4 180.00(15) . 3_765 ?
N4 Cd1 N1 90.51(9) . . ?
N4 Cd1 N1 89.49(9) 3_765 . ?
N4 Cd1 N1 89.49(9) . 3_765 ?
N4 Cd1 N1 90.51(9) 3_765 3_765 ?
N1 Cd1 N1 180.0 . 3_765 ?
N4 Cd1 S1 91.75(8) . 4_565 ?
N4 Cd1 S1 88.25(8) 3_765 4_565 ?
N1 Cd1 S1 89.63(6) . 4_565 ?
N1 Cd1 S1 90.37(6) 3_765 4_565 ?
N4 Cd1 S1 88.25(8) . 2_755 ?
N4 Cd1 S1 91.75(8) 3_765 2_755 ?
N1 Cd1 S1 90.37(6) . 2_755 ?
N1 Cd1 S1 89.63(6) 3_765 2_755 ?
S1 Cd1 S1 180.00(4) 4_565 2_755 ?
C9 S1 Cd1 100.25(11) . 2_745 ?
C6 O1 C7 102.4(2) . . ?
C3 N1 C2 117.5(3) . . ?
C3 N1 Cd1 120.28(19) . . ?
C2 N1 Cd1 121.9(2) . . ?
C6 N2 N3 105.9(3) . . ?
C7 N3 N2 106.5(3) . . ?
C9 N4 Cd1 165.3(3) . . ?
C5 C1 C2 118.3(3) . . ?
C5 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
N1 C2 C1 123.2(3) . . ?
N1 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
N1 C3 C4 123.1(3) . . ?
N1 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C1 C5 C4 118.7(3) . . ?
C1 C5 C6 121.6(3) . . ?
C4 C5 C6 119.7(3) . . ?
N2 C6 O1 112.6(3) . . ?
N2 C6 C5 127.9(3) . . ?
O1 C6 C5 119.5(3) . . ?
N3 C7 O1 112.6(3) . . ?
N3 C7 C8 128.8(3) . . ?
O1 C7 C8 118.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 S1 179.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cd1 N1 C3 -168.5(2) . . . . ?
N4 Cd1 N1 C3 11.5(2) 3_765 . . . ?
N1 Cd1 N1 C3 21(100) 3_765 . . . ?
S1 Cd1 N1 C3 -76.8(2) 4_565 . . . ?
S1 Cd1 N1 C3 103.2(2) 2_755 . . . ?
N4 Cd1 N1 C2 5.5(2) . . . . ?
N4 Cd1 N1 C2 -174.5(2) 3_765 . . . ?
N1 Cd1 N1 C2 -165(100) 3_765 . . . ?
S1 Cd1 N1 C2 97.2(2) 4_565 . . . ?
S1 Cd1 N1 C2 -82.8(2) 2_755 . . . ?
C6 N2 N3 C7 0.3(4) . . . . ?
N4 Cd1 N4 C9 5(100) 3_765 . . . ?
N1 Cd1 N4 C9 11.8(11) . . . . ?
N1 Cd1 N4 C9 -168.2(11) 3_765 . . . ?
S1 Cd1 N4 C9 -77.8(11) 4_565 . . . ?
S1 Cd1 N4 C9 102.2(11) 2_755 . . . ?
C3 N1 C2 C1 1.9(5) . . . . ?
Cd1 N1 C2 C1 -172.3(2) . . . . ?
C5 C1 C2 N1 -0.1(5) . . . . ?
C2 N1 C3 C4 -1.8(5) . . . . ?
Cd1 N1 C3 C4 172.5(2) . . . . ?
N1 C3 C4 C5 -0.1(5) . . . . ?
C2 C1 C5 C4 -1.8(5) . . . . ?
C2 C1 C5 C6 177.9(3) . . . . ?
C3 C4 C5 C1 1.9(5) . . . . ?
C3 C4 C5 C6 -177.9(3) . . . . ?
N3 N2 C6 O1 0.2(4) . . . . ?
N3 N2 C6 C5 179.9(3) . . . . ?
C7 O1 C6 N2 -0.7(3) . . . . ?
C7 O1 C6 C5 179.7(3) . . . . ?
C1 C5 C6 N2 -178.6(3) . . . . ?
C4 C5 C6 N2 1.2(5) . . . . ?
C1 C5 C6 O1 1.0(4) . . . . ?
C4 C5 C6 O1 -179.2(3) . . . . ?
N2 N3 C7 O1 -0.8(4) . . . . ?
N2 N3 C7 C8 178.7(3) . . . . ?
C6 O1 C7 N3 0.9(4) . . . . ?
C6 O1 C7 C8 -178.7(3) . . . . ?
Cd1 N4 C9 S1 55(19) . . . . ?
Cd1 S1 C9 N4 -164(19) 2_745 . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.085

