# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_smilie2
_database_code_depnum_ccdc_archive 'CCDC 1517180'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-01-19 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 H13 Ag0.87 N2 Na0.13 O6 S'
_chemical_formula_weight         410.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 '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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   7.0886(3)
_cell_length_b                   11.8816(6)
_cell_length_c                   32.9373(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2774.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3374
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.10

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1642
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 Denzox and scalepack were used to process the data.
These programs implement what is effectively a mulit-scan
absorption correction - but do so without seperating the 
Tmin/max values from other scaling factors
;

_diffrn_ambient_temperature      123(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19356
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3015
_reflns_number_gt                2230
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Denzo and Collect'
_computing_cell_refinement       'Denzo and Collect'
_computing_data_reduction        'Denzo and Collect'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  SHELXL

_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)+(0.0198P)²+2.0910P] 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         3015
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Ag1 Ag -0.35063(3) 0.35441(2) 0.231420(8) 0.01699(9) Uani 0.867(2) 1 d P . .
Na1 Na -0.35063(3) 0.35441(2) 0.231420(8) 0.01699(9) Uani 0.133(2) 1 d P . .
S1 S 0.02057(10) 0.22340(6) 0.17226(2) 0.01287(19) Uani 1 1 d . . .
O1 O 0.1925(3) 0.15827(16) 0.17981(6) 0.0162(5) Uani 1 1 d . . .
O2 O -0.0312(3) 0.29580(16) 0.20623(6) 0.0168(5) Uani 1 1 d . . .
O1W O -0.4429(3) 0.16342(19) 0.20960(7) 0.0210(5) Uani 1 1 d . . .
O3 O -0.1345(3) 0.14896(16) 0.15970(6) 0.0150(4) Uani 1 1 d . . .
O2W O -0.1184(3) 0.48516(19) 0.26209(7) 0.0195(5) Uani 1 1 d . . .
O4 O 0.1016(3) 0.07898(18) -0.15255(6) 0.0191(5) Uani 1 1 d . . .
N1 N 0.1131(3) 0.3110(2) 0.01716(8) 0.0160(6) Uani 1 1 d . . .
N2 N 0.1211(3) 0.2060(2) 0.01080(8) 0.0162(6) Uani 1 1 d . . .
C1 C 0.1145(4) 0.4251(2) 0.13825(9) 0.0158(7) Uani 1 1 d . . .
H1 H 0.1154 0.4528 0.1653 0.019 Uiso 1 1 calc R . .
C2 C 0.0685(4) 0.3130(2) 0.13060(9) 0.0128(6) Uani 1 1 d . . .
C3 C 0.0674(4) 0.2709(2) 0.09127(9) 0.0133(6) Uani 1 1 d . . .
H3 H 0.0363 0.1943 0.0863 0.016 Uiso 1 1 calc R . .
C4 C 0.1127(4) 0.3426(2) 0.05897(9) 0.0146(6) Uani 1 1 d . . .
C5 C 0.1565(4) 0.4552(2) 0.06673(9) 0.0162(7) Uani 1 1 d . . .
H5 H 0.1849 0.5044 0.0448 0.019 Uiso 1 1 calc R . .
C6 C 0.1589(4) 0.4955(2) 0.10627(9) 0.0168(6) Uani 1 1 d . . .
H6 H 0.1912 0.5718 0.1114 0.020 Uiso 1 1 calc R . .
C7 C 0.1145(4) 0.1771(2) -0.03143(9) 0.0146(7) Uani 1 1 d . . .
C8 C 0.1572(4) 0.0662(2) -0.04145(9) 0.0158(6) Uani 1 1 d . . .
H8 H 0.1869 0.0138 -0.0206 0.019 Uiso 1 1 calc R . .
C9 C 0.1566(4) 0.0319(2) -0.08198(9) 0.0156(6) Uani 1 1 d . . .
H9 H 0.1892 -0.0433 -0.0889 0.019 Uiso 1 1 calc R . .
C10 C 0.1081(4) 0.1085(2) -0.11223(9) 0.0145(7) Uani 1 1 d . . .
C11 C 0.0615(4) 0.2193(2) -0.10231(9) 0.0159(6) Uani 1 1 d . . .
H11 H 0.0264 0.2709 -0.1230 0.019 Uiso 1 1 calc R . .
C12 C 0.0667(4) 0.2537(2) -0.06204(9) 0.0150(7) Uani 1 1 d . . .
H12 H 0.0376 0.3294 -0.0552 0.018 Uiso 1 1 calc R . .
H4 H 0.108(4) 0.009(3) -0.1564(10) 0.027(10) Uiso 1 1 d . . .
H1W H -0.359(5) 0.156(3) 0.1861(13) 0.050(12) Uiso 1 1 d . . .
H2W H -0.539(6) 0.168(3) 0.1996(12) 0.039(13) Uiso 1 1 d . . .
H3W H -0.142(5) 0.518(3) 0.2815(12) 0.034(12) Uiso 1 1 d . . .
H4W H -0.088(5) 0.533(3) 0.2436(12) 0.043(12) Uiso 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 O2W 2.462(2) 6_556 ?
Ag1 O1W 2.469(2) . ?
Ag1 O2W 2.479(2) . ?
Ag1 O2 2.5101(19) . ?
Ag1 O2 2.518(2) 6_556 ?
Ag1 Na1 3.7497(2) 6_656 ?
Ag1 Na1 3.7497(2) 6_556 ?
S1 O2 1.458(2) . ?
S1 O1 1.4651(19) . ?
S1 O3 1.4704(19) . ?
S1 C2 1.770(3) . ?
O2 Na1 2.518(2) 6_656 ?
O2 Ag1 2.518(2) 6_656 ?
O1W H1W 0.98(4) . ?
O1W H2W 0.76(4) . ?
O2W Na1 2.462(2) 6_656 ?
O2W Ag1 2.462(2) 6_656 ?
O2W H3W 0.77(4) . ?
O2W H4W 0.86(4) . ?
O4 C10 1.374(3) . ?
O4 Na1 2.737(2) 3 ?
O4 H4 0.84(3) . ?
N1 N2 1.266(3) . ?
N1 C4 1.427(4) . ?
N2 C7 1.434(4) . ?
C1 C6 1.382(4) . ?
C1 C2 1.393(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(4) . ?
C3 C4 1.400(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.391(4) . ?
C7 C12 1.400(4) . ?
C8 C9 1.396(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(4) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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
O2W Ag1 O1W 113.64(8) 6_556 . ?
O2W Ag1 O2W 94.65(7) 6_556 . ?
O1W Ag1 O2W 150.55(8) . . ?
O2W Ag1 O2 154.05(7) 6_556 . ?
O1W Ag1 O2 83.56(7) . . ?
O2W Ag1 O2 73.11(7) . . ?
O2W Ag1 O2 73.25(7) 6_556 6_556 ?
O1W Ag1 O2 81.29(7) . 6_556 ?
O2W Ag1 O2 100.28(7) . 6_556 ?
O2 Ag1 O2 130.65(7) . 6_556 ?
O2W Ag1 Na1 134.46(6) 6_556 6_656 ?
O1W Ag1 Na1 110.21(6) . 6_656 ?
O2W Ag1 Na1 40.47(5) . 6_656 ?
O2 Ag1 Na1 41.86(4) . 6_656 ?
O2 Ag1 Na1 102.37(4) 6_556 6_656 ?
O2W Ag1 Na1 40.80(5) 6_556 6_556 ?
O1W Ag1 Na1 81.06(6) . 6_556 ?
O2W Ag1 Na1 119.65(6) . 6_556 ?
O2 Ag1 Na1 163.86(4) . 6_556 ?
O2 Ag1 Na1 41.70(4) 6_556 6_556 ?
Na1 Ag1 Na1 141.898(15) 6_656 6_556 ?
O2 S1 O1 113.00(12) . . ?
O2 S1 O3 112.48(11) . . ?
O1 S1 O3 110.62(11) . . ?
O2 S1 C2 106.74(13) . . ?
O1 S1 C2 106.85(12) . . ?
O3 S1 C2 106.70(12) . . ?
S1 O2 Ag1 130.11(11) . . ?
S1 O2 Na1 131.38(11) . 6_656 ?
Ag1 O2 Na1 96.45(7) . 6_656 ?
S1 O2 Ag1 131.38(11) . 6_656 ?
Ag1 O2 Ag1 96.45(7) . 6_656 ?
Na1 O2 Ag1 0.000(7) 6_656 6_656 ?
Ag1 O1W H1W 99(2) . . ?
Ag1 O1W H2W 108(3) . . ?
H1W O1W H2W 102(4) . . ?
Na1 O2W Ag1 0.000(14) 6_656 6_656 ?
Na1 O2W Ag1 98.73(8) 6_656 . ?
Ag1 O2W Ag1 98.73(8) 6_656 . ?
Na1 O2W H3W 115(3) 6_656 . ?
Ag1 O2W H3W 115(3) 6_656 . ?
Ag1 O2W H3W 121(3) . . ?
Na1 O2W H4W 107(2) 6_656 . ?
Ag1 O2W H4W 107(2) 6_656 . ?
Ag1 O2W H4W 107(2) . . ?
H3W O2W H4W 108(4) . . ?
C10 O4 Na1 147.07(18) . 3 ?
C10 O4 H4 113(2) . . ?
Na1 O4 H4 98(2) 3 . ?
N2 N1 C4 114.7(2) . . ?
N1 N2 C7 113.3(2) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 S1 120.3(2) . . ?
C1 C2 S1 118.7(2) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 N1 115.3(3) . . ?
C3 C4 N1 125.1(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C12 119.8(3) . . ?
C8 C7 N2 116.8(3) . . ?
C12 C7 N2 123.4(3) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
O4 C10 C9 122.2(3) . . ?
O4 C10 C11 117.3(3) . . ?
C9 C10 C11 120.5(3) . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?

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
O1 S1 O2 Ag1 -146.82(13) . . . . ?
O3 S1 O2 Ag1 -20.68(18) . . . . ?
C2 S1 O2 Ag1 96.02(16) . . . . ?
O1 S1 O2 Na1 12.83(19) . . . 6_656 ?
O3 S1 O2 Na1 138.96(14) . . . 6_656 ?
C2 S1 O2 Na1 -104.34(16) . . . 6_656 ?
O1 S1 O2 Ag1 12.83(19) . . . 6_656 ?
O3 S1 O2 Ag1 138.96(14) . . . 6_656 ?
C2 S1 O2 Ag1 -104.34(16) . . . 6_656 ?
O2W Ag1 O2 S1 -99.2(2) 6_556 . . . ?
O1W Ag1 O2 S1 34.45(15) . . . . ?
O2W Ag1 O2 S1 -163.72(17) . . . . ?
O2 Ag1 O2 S1 107.13(10) 6_556 . . . ?
Na1 Ag1 O2 S1 164.77(19) 6_656 . . . ?
Na1 Ag1 O2 S1 52.1(3) 6_556 . . . ?
O2W Ag1 O2 Na1 96.03(17) 6_556 . . 6_656 ?
O1W Ag1 O2 Na1 -130.32(8) . . . 6_656 ?
O2W Ag1 O2 Na1 31.50(7) . . . 6_656 ?
O2 Ag1 O2 Na1 -57.65(13) 6_556 . . 6_656 ?
Na1 Ag1 O2 Na1 -112.66(15) 6_556 . . 6_656 ?
O2W Ag1 O2 Ag1 96.03(17) 6_556 . . 6_656 ?
O1W Ag1 O2 Ag1 -130.32(8) . . . 6_656 ?
O2W Ag1 O2 Ag1 31.50(7) . . . 6_656 ?
O2 Ag1 O2 Ag1 -57.65(13) 6_556 . . 6_656 ?
Na1 Ag1 O2 Ag1 0.0 6_656 . . 6_656 ?
Na1 Ag1 O2 Ag1 -112.66(15) 6_556 . . 6_656 ?
O2W Ag1 O2W Na1 170.85(11) 6_556 . . 6_656 ?
O1W Ag1 O2W Na1 6.6(2) . . . 6_656 ?
O2 Ag1 O2W Na1 -32.50(7) . . . 6_656 ?
O2 Ag1 O2W Na1 97.06(8) 6_556 . . 6_656 ?
Na1 Ag1 O2W Na1 136.71(5) 6_556 . . 6_656 ?
O2W Ag1 O2W Ag1 170.85(11) 6_556 . . 6_656 ?
O1W Ag1 O2W Ag1 6.6(2) . . . 6_656 ?
O2 Ag1 O2W Ag1 -32.50(7) . . . 6_656 ?
O2 Ag1 O2W Ag1 97.06(8) 6_556 . . 6_656 ?
Na1 Ag1 O2W Ag1 0.0 6_656 . . 6_656 ?
Na1 Ag1 O2W Ag1 136.71(5) 6_556 . . 6_656 ?
C4 N1 N2 C7 177.9(2) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C6 C1 C2 S1 177.7(2) . . . . ?
O2 S1 C2 C3 -161.0(2) . . . . ?
O1 S1 C2 C3 77.8(2) . . . . ?
O3 S1 C2 C3 -40.5(3) . . . . ?
O2 S1 C2 C1 21.6(3) . . . . ?
O1 S1 C2 C1 -99.6(2) . . . . ?
O3 S1 C2 C1 142.0(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
S1 C2 C3 C4 -177.6(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 N1 -178.6(2) . . . . ?
N2 N1 C4 C5 162.9(2) . . . . ?
N2 N1 C4 C3 -19.0(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
N1 C4 C5 C6 179.5(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
N1 N2 C7 C8 168.5(2) . . . . ?
N1 N2 C7 C12 -12.0(4) . . . . ?
C12 C7 C8 C9 1.5(4) . . . . ?
N2 C7 C8 C9 -179.0(2) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
Na1 O4 C10 C9 -148.0(2) 3 . . . ?
Na1 O4 C10 C11 32.7(5) 3 . . . ?
C8 C9 C10 O4 -178.7(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
O4 C10 C11 C12 -179.7(3) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
N2 C7 C12 C11 -179.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_agroh
_database_code_depnum_ccdc_archive 'CCDC 1517179'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-01-19 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 H9 Ag N2 O4 S'
_chemical_formula_weight         385.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 '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'
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'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/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                   8.3838(2)
_cell_length_b                   9.7225(3)
_cell_length_c                   14.9340(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.352(2)
_cell_angle_gamma                90.00
_cell_volume                     1213.78(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3746
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      30.03

_exptl_crystal_description       rhomb
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.883

_exptl_absorpt_correction_T_max  0.913

_exptl_absorpt_process_details   
;

multi-scan from symmetry-related
measurements Sortav (Blessing 1995)

;



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25790
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0270
_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       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         30.04
_reflns_number_total             3549
_reflns_number_gt                3068
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Denzo & Collect'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    SIR
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0129P)²+1.2626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3549
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0485
_refine_ls_wR_factor_gt          0.0456
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Ag1 Ag 1.144150(16) -0.217895(17) 0.421191(10) 0.01710(5) Uani 1 1 d . . .
S1 S 0.85668(5) 0.03393(5) 0.37989(3) 0.01228(9) Uani 1 1 d . . .
O1 O 0.94571(16) 0.15421(15) 0.35333(9) 0.0177(3) Uani 1 1 d . . .
O2 O 0.81924(16) 0.03915(15) 0.47381(9) 0.0171(3) Uani 1 1 d . . .
O3 O 0.92801(16) -0.09549(15) 0.35498(9) 0.0190(3) Uani 1 1 d . . .
O4 O -0.44923(16) 0.16782(16) -0.02065(10) 0.0169(3) Uani 1 1 d . . .
N1 N 0.20927(18) 0.03920(17) 0.18495(10) 0.0132(3) Uani 1 1 d . . .
N2 N 0.17753(17) 0.13332(16) 0.12802(10) 0.0120(3) Uani 1 1 d . . .
C1 C 0.6684(2) 0.0387(2) 0.31703(12) 0.0114(3) Uani 1 1 d . . .
C2 C 0.5911(2) 0.1642(2) 0.30258(13) 0.0134(4) Uani 1 1 d . . .
C3 C 0.4387(2) 0.1681(2) 0.25849(12) 0.0129(3) Uani 1 1 d . . .
C4 C 0.3661(2) 0.0452(2) 0.22929(12) 0.0123(3) Uani 1 1 d . . .
C5 C 0.4426(2) -0.0807(2) 0.24544(12) 0.0130(4) Uani 1 1 d . . .
C6 C 0.5958(2) -0.0839(2) 0.28838(12) 0.0127(3) Uani 1 1 d . . .
C7 C 0.0170(2) 0.13525(19) 0.08922(12) 0.0115(3) Uani 1 1 d . . .
C8 C -0.0190(2) 0.2295(2) 0.02057(12) 0.0145(4) Uani 1 1 d . . .
C9 C -0.1744(2) 0.2418(2) -0.01846(13) 0.0151(4) Uani 1 1 d . . .
C10 C -0.2936(2) 0.1595(2) 0.01271(12) 0.0132(4) Uani 1 1 d . . .
C11 C -0.2587(2) 0.0644(2) 0.08199(13) 0.0148(4) Uani 1 1 d . . .
C12 C -0.1038(2) 0.0529(2) 0.12060(13) 0.0139(4) Uani 1 1 d . . .
H8 H 0.056(3) 0.286(2) 0.0010(15) 0.012(5) Uiso 1 1 d . . .
H2 H 0.639(2) 0.247(2) 0.3227(14) 0.010(5) Uiso 1 1 d . . .
H6 H 0.646(3) -0.168(2) 0.2982(15) 0.015(6) Uiso 1 1 d . . .
H5 H 0.393(2) -0.166(2) 0.2265(14) 0.010(5) Uiso 1 1 d . . .
H11 H -0.348(3) 0.009(2) 0.1041(15) 0.018(6) Uiso 1 1 d . . .
H12 H -0.084(3) -0.006(2) 0.1700(15) 0.020(6) Uiso 1 1 d . . .
H9 H -0.202(3) 0.307(2) -0.0653(16) 0.018(6) Uiso 1 1 d . . .
H1H H -0.461(3) 0.226(3) -0.059(2) 0.037(8) Uiso 1 1 d . . .
H3 H 0.381(3) 0.255(2) 0.2522(15) 0.015(6) Uiso 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 N2 2.2437(15) 2_645 ?
Ag1 O3 2.3250(13) . ?
Ag1 O2 2.3453(14) 3_756 ?
Ag1 O4 2.5455(14) 2_545 ?
S1 O3 1.4536(14) . ?
S1 O1 1.4584(15) . ?
S1 O2 1.4613(14) . ?
S1 C1 1.7752(17) . ?
O2 Ag1 2.3453(14) 3_756 ?
O4 C10 1.363(2) . ?
O4 Ag1 2.5455(14) 2 ?
O4 H1H 0.81(3) . ?
N1 N2 1.264(2) . ?
N1 C4 1.428(2) . ?
N2 C7 1.424(2) . ?
N2 Ag1 2.2437(15) 2_655 ?
C1 C2 1.391(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.393(2) . ?
C2 H2 0.94(2) . ?
C3 C4 1.396(3) . ?
C3 H3 0.98(2) . ?
C4 C5 1.394(3) . ?
C5 C6 1.392(2) . ?
C5 H5 0.96(2) . ?
C6 H6 0.93(2) . ?
C7 C8 1.391(3) . ?
C7 C12 1.399(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.90(2) . ?
C9 C10 1.388(3) . ?
C9 H9 0.96(2) . ?
C10 C11 1.402(3) . ?
C11 C12 1.385(2) . ?
C11 H11 1.00(2) . ?
C12 H12 0.94(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 O3 135.06(5) 2_645 . ?
N2 Ag1 O2 129.80(5) 2_645 3_756 ?
O3 Ag1 O2 87.90(5) . 3_756 ?
N2 Ag1 O4 112.52(5) 2_645 2_545 ?
O3 Ag1 O4 87.56(5) . 2_545 ?
O2 Ag1 O4 89.46(5) 3_756 2_545 ?
O3 S1 O1 113.30(9) . . ?
O3 S1 O2 113.47(9) . . ?
O1 S1 O2 112.64(8) . . ?
O3 S1 C1 104.72(8) . . ?
O1 S1 C1 106.75(8) . . ?
O2 S1 C1 105.04(8) . . ?
S1 O2 Ag1 129.85(9) . 3_756 ?
S1 O3 Ag1 131.05(8) . . ?
C10 O4 Ag1 116.86(11) . 2 ?
C10 O4 H1H 111(2) . . ?
Ag1 O4 H1H 93(2) 2 . ?
N2 N1 C4 114.97(15) . . ?
N1 N2 C7 115.31(15) . . ?
N1 N2 Ag1 125.15(11) . 2_655 ?
C7 N2 Ag1 119.38(12) . 2_655 ?
C2 C1 C6 121.10(16) . . ?
C2 C1 S1 119.35(14) . . ?
C6 C1 S1 119.40(14) . . ?
C1 C2 C3 119.80(18) . . ?
C1 C2 H2 121.2(13) . . ?
C3 C2 H2 119.0(13) . . ?
C2 C3 C4 119.14(18) . . ?
C2 C3 H3 120.0(13) . . ?
C4 C3 H3 120.8(13) . . ?
C5 C4 C3 120.91(16) . . ?
C5 C4 N1 116.09(16) . . ?
C3 C4 N1 122.95(17) . . ?
C6 C5 C4 119.70(18) . . ?
C6 C5 H5 118.7(13) . . ?
C4 C5 H5 121.6(12) . . ?
C1 C6 C5 119.32(18) . . ?
C1 C6 H6 121.6(14) . . ?
C5 C6 H6 119.1(14) . . ?
C8 C7 C12 120.06(16) . . ?
C8 C7 N2 117.03(16) . . ?
C12 C7 N2 122.81(16) . . ?
C7 C8 C9 120.66(18) . . ?
C7 C8 H8 121.7(14) . . ?
C9 C8 H8 117.7(14) . . ?
C10 C9 C8 119.01(18) . . ?
C10 C9 H9 118.8(14) . . ?
C8 C9 H9 122.2(14) . . ?
O4 C10 C9 122.46(17) . . ?
O4 C10 C11 116.70(17) . . ?
C9 C10 C11 120.83(16) . . ?
C12 C11 C10 119.80(17) . . ?
C12 C11 H11 121.3(13) . . ?
C10 C11 H11 118.9(13) . . ?
C11 C12 C7 119.63(17) . . ?
C11 C12 H12 118.5(14) . . ?
C7 C12 H12 121.7(14) . . ?

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
O3 S1 O2 Ag1 137.82(10) . . . 3_756 ?
O1 S1 O2 Ag1 7.41(13) . . . 3_756 ?
C1 S1 O2 Ag1 -108.39(11) . . . 3_756 ?
O1 S1 O3 Ag1 79.01(13) . . . . ?
O2 S1 O3 Ag1 -51.07(14) . . . . ?
C1 S1 O3 Ag1 -165.05(11) . . . . ?
N2 Ag1 O3 S1 -152.92(10) 2_645 . . . ?
O2 Ag1 O3 S1 -2.46(12) 3_756 . . . ?
O4 Ag1 O3 S1 87.09(12) 2_545 . . . ?
C4 N1 N2 C7 -174.75(15) . . . . ?
C4 N1 N2 Ag1 9.8(2) . . . 2_655 ?
O3 S1 C1 C2 -159.78(15) . . . . ?
O1 S1 C1 C2 -39.38(17) . . . . ?
O2 S1 C1 C2 80.42(16) . . . . ?
O3 S1 C1 C6 24.55(17) . . . . ?
O1 S1 C1 C6 144.95(15) . . . . ?
O2 S1 C1 C6 -95.24(16) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
S1 C1 C2 C3 -175.79(14) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C2 C3 C4 N1 178.90(17) . . . . ?
N2 N1 C4 C5 -141.49(17) . . . . ?
N2 N1 C4 C3 40.9(2) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
N1 C4 C5 C6 -179.99(16) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
S1 C1 C6 C5 174.86(14) . . . . ?
C4 C5 C6 C1 2.0(3) . . . . ?
N1 N2 C7 C8 -174.46(17) . . . . ?
Ag1 N2 C7 C8 1.3(2) 2_655 . . . ?
N1 N2 C7 C12 9.1(3) . . . . ?
Ag1 N2 C7 C12 -175.18(14) 2_655 . . . ?
C12 C7 C8 C9 -0.9(3) . . . . ?
N2 C7 C8 C9 -177.41(17) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
Ag1 O4 C10 C9 -106.36(18) 2 . . . ?
Ag1 O4 C10 C11 72.6(2) 2 . . . ?
C8 C9 C10 O4 178.44(18) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
O4 C10 C11 C12 -178.38(17) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
N2 C7 C12 C11 177.30(17) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.04
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_2016ncs0043r1za
_database_code_depnum_ccdc_archive 'CCDC 1517177'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H35 Ag Cl4 N6 O4'
_chemical_formula_weight         937.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'

_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                   13.3362(6)
_cell_length_b                   16.5265(8)
_cell_length_c                   20.1331(7)
_cell_angle_alpha                66.518(4)
_cell_angle_beta                 75.035(3)
_cell_angle_gamma                89.409(4)
_cell_volume                     3910.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17406
_cell_measurement_theta_min      2.2130
_cell_measurement_theta_max      29.8380

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.841
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.82259
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47857
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             16978
_reflns_number_gt                11884
_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       'CrysAlisPro '
_computing_cell_refinement       'CrysAlisPro '
_computing_data_reduction        'CrysAlisPro '
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+1.2087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16978
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_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 0.38524(2) -0.52794(2) 1.05456(2) 0.02046(7) Uani 1 1 d . . . . .
Ag2 Ag 0.39099(2) 0.47422(2) 0.55849(2) 0.02106(7) Uani 1 1 d . . . . .
Cl1 Cl 0.82923(7) -0.41404(6) 0.98249(4) 0.0327(2) Uani 1 1 d . . . . .
Cl2 Cl 0.83635(7) -0.16252(6) 1.09205(4) 0.0335(2) Uani 1 1 d . . . . .
Cl3 Cl 0.81930(6) 0.56431(5) 0.48262(4) 0.02317(17) Uani 1 1 d . . . . .
Cl4 Cl 0.87951(6) 0.81424(5) 0.58380(4) 0.02619(18) Uani 1 1 d . . . . .
Cl5 Cl 0.21168(6) -0.13723(6) 1.07831(4) 0.0301(2) Uani 1 1 d . . . . .
Cl6 Cl -0.09517(7) -0.21250(6) 1.33605(4) 0.0360(2) Uani 1 1 d . . . . .
Cl7 Cl 0.21568(6) 0.85631(6) 0.57910(4) 0.0307(2) Uani 1 1 d . . . . .
Cl8 Cl -0.10320(6) 0.80206(6) 0.82705(4) 0.0321(2) Uani 1 1 d . . . . .
O7 O 0.30533(16) 0.53523(15) 0.77559(12) 0.0238(5) Uani 1 1 d D . . . .
H2H H 0.3497(19) 0.537(2) 0.7339(11) 0.029 Uiso 1 1 d D U . . .
O5 O 0.29870(16) -0.47646(15) 1.27125(12) 0.0231(5) Uani 1 1 d D . . . .
H1H H 0.3453(19) -0.475(2) 1.2307(11) 0.028 Uiso 1 1 d D U . . .
O8 O 0.27437(16) 0.66877(16) 0.70029(12) 0.0289(5) Uani 1 1 d . . . . .
O6 O 0.26019(16) -0.34695(16) 1.19454(12) 0.0311(6) Uani 1 1 d . . . . .
O1 O 0.42586(15) -0.47999(14) 1.15828(11) 0.0218(5) Uani 1 1 d . . . . .
O2 O 0.56460(16) -0.41739(14) 1.06042(11) 0.0219(5) Uani 1 1 d . . . . .
O3 O 0.42695(15) 0.52690(14) 0.66130(11) 0.0221(5) Uani 1 1 d . . . . .
O4 O 0.56778(15) 0.57826(14) 0.56365(11) 0.0207(5) Uani 1 1 d . . . . .
N1 N 0.36330(18) -0.39830(16) 0.97504(13) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.3343(2) -0.07860(18) 0.83353(14) 0.0239(6) Uani 1 1 d . . . . .
N3 N 0.3335(2) 0.00669(18) 0.77943(14) 0.0234(6) Uani 1 1 d . . . . .
N4 N 0.38244(18) 0.33623(16) 0.63562(13) 0.0158(5) Uani 1 1 d . . . . .
N5 N 0.36507(18) 0.60221(17) 0.47923(13) 0.0187(6) Uani 1 1 d . . . . .
N6 N 0.3825(2) 0.92434(17) 0.32290(13) 0.0227(6) Uani 1 1 d . . . . .
N7 N 0.3812(2) 1.00907(17) 0.26945(14) 0.0215(6) Uani 1 1 d . . . . .
N8 N 0.37541(18) 1.33504(16) 0.13508(13) 0.0158(5) Uani 1 1 d . . . . .
N9 N 0.73115(19) -0.30068(18) 1.05863(14) 0.0215(6) Uani 1 1 d D . . . .
H1N H 0.707(2) -0.3510(12) 1.0612(18) 0.026 Uiso 1 1 d D U . . .
N10 N 0.74687(19) 0.68511(17) 0.55755(14) 0.0197(6) Uani 1 1 d D . . . .
H2N H 0.714(2) 0.6370(13) 0.5616(17) 0.024 Uiso 1 1 d D U . . .
N11 N 0.08023(19) -0.25750(18) 1.23135(14) 0.0220(6) Uani 1 1 d D . . . .
H3N H 0.1423(13) -0.263(2) 1.2056(15) 0.026 Uiso 1 1 d D U . . .
N12 N 0.08198(19) 0.74789(18) 0.73379(14) 0.0228(6) Uani 1 1 d D . . . .
H4N H 0.1461(12) 0.743(2) 0.7119(16) 0.027 Uiso 1 1 d D U . . .
C1 C 0.3456(2) -0.3283(2) 0.99328(17) 0.0195(7) Uani 1 1 d . . . . .
H1 H 0.3358 -0.3373 1.0443 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3412(2) -0.2443(2) 0.94145(16) 0.0182(7) Uani 1 1 d . . . . .
H2 H 0.3291 -0.1970 0.9570 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3546(2) -0.2285(2) 0.86583(16) 0.0168(6) Uani 1 1 d . . . . .
C4 C 0.3728(2) -0.3013(2) 0.84766(16) 0.0163(6) Uani 1 1 d . . . . .
H4 H 0.3831 -0.2942 0.7971 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3759(2) -0.3835(2) 0.90264(16) 0.0194(7) Uani 1 1 d . . . . .
H5 H 0.3876 -0.4321 0.8887 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3519(2) -0.1387(2) 0.80847(16) 0.0196(7) Uani 1 1 d . . . . .
C7 C 0.3707(3) -0.1249(2) 0.72793(18) 0.0357(9) Uani 1 1 d . . . . .
H7A H 0.3657 -0.0625 0.6972 0.054 Uiso 1 1 calc R U . . .
H7B H 0.3182 -0.1626 0.7241 0.054 Uiso 1 1 calc R U . . .
H7C H 0.4405 -0.1405 0.7098 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4164(3) 0.0491(2) 0.85839(18) 0.0319(8) Uani 1 1 d . . . . .
H8A H 0.3618 0.0193 0.9059 0.048 Uiso 1 1 calc R U . . .
H8B H 0.4445 0.1051 0.8559 0.048 Uiso 1 1 calc R U . . .
H8C H 0.4725 0.0108 0.8556 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3710(2) 0.0676(2) 0.79367(16) 0.0183(7) Uani 1 1 d . . . . .
C10 C 0.3738(2) 0.1606(2) 0.73913(16) 0.0171(6) Uani 1 1 d . . . . .
C11 C 0.3813(2) 0.2319(2) 0.75888(16) 0.0205(7) Uani 1 1 d . . . . .
H11 H 0.3840 0.2215 0.8083 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3850(2) 0.3170(2) 0.70654(16) 0.0200(7) Uani 1 1 d . . . . .
H12 H 0.3895 0.3645 0.7212 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3749(2) 0.2685(2) 0.61656(17) 0.0227(7) Uani 1 1 d . . . . .
H13 H 0.3727 0.2811 0.5667 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3702(2) 0.1807(2) 0.66593(16) 0.0224(7) Uani 1 1 d . . . . .
H14 H 0.3645 0.1346 0.6499 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3607(2) 0.6745(2) 0.49461(16) 0.0185(7) Uani 1 1 d . . . . .
H15 H 0.3612 0.6674 0.5437 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3555(2) 0.7583(2) 0.44267(16) 0.0196(7) Uani 1 1 d . . . . .
H16 H 0.3548 0.8076 0.4557 0.024 Uiso 1 1 calc R U . . .
C17 C 0.3512(2) 0.7704(2) 0.37091(16) 0.0178(7) Uani 1 1 d . . . . .
C18 C 0.3539(2) 0.6957(2) 0.35531(16) 0.0185(7) Uani 1 1 d . . . . .
H18 H 0.3505 0.7006 0.3073 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3617(2) 0.6141(2) 0.40983(16) 0.0198(7) Uani 1 1 d . . . . .
H19 H 0.3647 0.5640 0.3977 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3438(2) 0.8596(2) 0.31409(16) 0.0194(7) Uani 1 1 d . . . . .
C21 C 0.2907(3) 0.8676(2) 0.25496(19) 0.0374(9) Uani 1 1 d . . . . .
H21A H 0.2912 0.9304 0.2227 0.056 Uiso 1 1 calc R U . . .
H21B H 0.2184 0.8404 0.2792 0.056 Uiso 1 1 calc R U . . .
H21C H 0.3277 0.8372 0.2243 0.056 Uiso 1 1 calc R U . . .
C22 C 0.3204(3) 1.0446(2) 0.37893(17) 0.0345(9) Uani 1 1 d . . . . .
H22A H 0.2447 1.0285 0.3970 0.052 Uiso 1 1 calc R U . . .
H22B H 0.3374 1.0960 0.3882 0.052 Uiso 1 1 calc R U . . .
H22C H 0.3553 0.9944 0.4057 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3565(2) 1.0672(2) 0.29638(16) 0.0178(7) Uani 1 1 d . . . . .
C24 C 0.3619(2) 1.1594(2) 0.24092(16) 0.0162(6) Uani 1 1 d . . . . .
C25 C 0.3496(2) 1.2303(2) 0.26239(16) 0.0188(7) Uani 1 1 d . . . . .
H25 H 0.3358 1.2197 0.3140 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3574(2) 1.3155(2) 0.20873(16) 0.0179(7) Uani 1 1 d . . . . .
H26 H 0.3496 1.3627 0.2246 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3865(2) 1.2672(2) 0.11393(16) 0.0182(7) Uani 1 1 d . . . . .
H27 H 0.3985 1.2796 0.0620 0.022 Uiso 1 1 calc R U . . .
C28 C 0.3812(2) 1.1804(2) 0.16430(16) 0.0192(7) Uani 1 1 d . . . . .
H28 H 0.3907 1.1346 0.1467 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5036(2) -0.4214(2) 1.11977(16) 0.0166(6) Uani 1 1 d . . . . .
C30 C 0.5221(2) -0.3521(2) 1.14887(16) 0.0189(7) Uani 1 1 d . . . . .
H30A H 0.4569 -0.3502 1.1852 0.023 Uiso 1 1 calc R U . . .
H30B H 0.5764 -0.3698 1.1760 0.023 Uiso 1 1 calc R U . . .
C31 C 0.5559(2) -0.2610(2) 1.08624(15) 0.0165(6) Uani 1 1 d . . . . .
C32 C 0.6602(2) -0.2360(2) 1.04313(15) 0.0170(6) Uani 1 1 d . . . . .
C33 C 0.6896(2) -0.1510(2) 0.98588(16) 0.0213(7) Uani 1 1 d . . . . .
H33 H 0.7603 -0.1341 0.9566 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6164(3) -0.0909(2) 0.97133(17) 0.0251(7) Uani 1 1 d . . . . .
H34 H 0.6373 -0.0327 0.9329 0.030 Uiso 1 1 calc R U . . .
C35 C 0.5126(3) -0.1158(2) 1.01288(17) 0.0241(7) Uani 1 1 d . . . . .
H35 H 0.4618 -0.0753 1.0024 0.029 Uiso 1 1 calc R U . . .
C36 C 0.4838(2) -0.1998(2) 1.06957(16) 0.0199(7) Uani 1 1 d . . . . .
H36 H 0.4127 -0.2165 1.0981 0.024 Uiso 1 1 calc R U . . .
C37 C 0.8392(2) -0.2846(2) 1.03192(16) 0.0240(7) Uani 1 1 d . . . . .
C38 C 0.8959(2) -0.3355(2) 0.99701(17) 0.0278(8) Uani 1 1 d . . . . .
C39 C 1.0041(3) -0.3250(3) 0.97306(18) 0.0403(10) Uani 1 1 d . . . . .
H39 H 1.0410 -0.3609 0.9501 0.048 Uiso 1 1 calc R U . . .
C40 C 1.0573(3) -0.2616(3) 0.9832(2) 0.0480(12) Uani 1 1 d . . . . .
H40 H 1.1314 -0.2531 0.9661 0.058 Uiso 1 1 calc R U . . .
C41 C 1.0048(3) -0.2104(3) 1.01775(18) 0.0405(10) Uani 1 1 d . . . . .
H41 H 1.0421 -0.1668 1.0244 0.049 Uiso 1 1 calc R U . . .
C42 C 0.8972(2) -0.2233(2) 1.04261(17) 0.0303(8) Uani 1 1 d . . . . .
C43 C 0.5090(2) 0.5800(2) 0.62188(16) 0.0167(6) Uani 1 1 d . . . . .
C44 C 0.5368(2) 0.6500(2) 0.64788(16) 0.0177(7) Uani 1 1 d . . . . .
H44A H 0.4736 0.6575 0.6828 0.021 Uiso 1 1 calc R U . . .
H44B H 0.5894 0.6286 0.6761 0.021 Uiso 1 1 calc R U . . .
C45 C 0.5792(2) 0.7387(2) 0.58356(16) 0.0181(7) Uani 1 1 d . . . . .
C46 C 0.6843(2) 0.7564(2) 0.54096(15) 0.0175(7) Uani 1 1 d . . . . .
C47 C 0.7215(2) 0.8396(2) 0.48293(16) 0.0196(7) Uani 1 1 d . . . . .
H47 H 0.7929 0.8517 0.4548 0.024 Uiso 1 1 calc R U . . .
C48 C 0.6546(3) 0.9050(2) 0.46598(17) 0.0261(8) Uani 1 1 d . . . . .
H48 H 0.6805 0.9620 0.4268 0.031 Uiso 1 1 calc R U . . .
C49 C 0.5496(3) 0.8875(2) 0.50616(19) 0.0287(8) Uani 1 1 d . . . . .
H49 H 0.5032 0.9316 0.4937 0.034 Uiso 1 1 calc R U . . .
C50 C 0.5138(3) 0.8050(2) 0.56452(18) 0.0246(7) Uani 1 1 d . . . . .
H50 H 0.4423 0.7934 0.5924 0.030 Uiso 1 1 calc R U . . .
C51 C 0.8548(2) 0.6903(2) 0.53021(15) 0.0192(7) Uani 1 1 d . . . . .
C52 C 0.8999(2) 0.6332(2) 0.49753(15) 0.0194(7) Uani 1 1 d . . . . .
C53 C 1.0064(2) 0.6303(2) 0.47518(17) 0.0257(8) Uani 1 1 d . . . . .
H53 H 1.0338 0.5897 0.4542 0.031 Uiso 1 1 calc R U . . .
C54 C 1.0726(2) 0.6870(2) 0.48362(18) 0.0300(8) Uani 1 1 d . . . . .
H54 H 1.1460 0.6863 0.4676 0.036 Uiso 1 1 calc R U . . .
C55 C 1.0324(2) 0.7443(2) 0.51514(17) 0.0271(8) Uani 1 1 d . . . . .
H55 H 1.0779 0.7835 0.5208 0.032 Uiso 1 1 calc R U . . .
C56 C 0.9255(2) 0.7447(2) 0.53872(16) 0.0225(7) Uani 1 1 d . . . . .
C57 C 0.2426(2) -0.4097(2) 1.25596(17) 0.0214(7) Uani 1 1 d . . . . .
C58 C 0.1518(2) -0.4161(2) 1.32205(16) 0.0215(7) Uani 1 1 d . . . . .
H58A H 0.1521 -0.4712 1.3664 0.026 Uiso 1 1 calc R U . . .
H58B H 0.1612 -0.3653 1.3350 0.026 Uiso 1 1 calc R U . . .
C59 C 0.0474(2) -0.4162(2) 1.30537(16) 0.0204(7) Uani 1 1 d . . . . .
C60 C 0.0126(2) -0.3381(2) 1.26223(16) 0.0191(7) Uani 1 1 d . . . . .
C61 C -0.0842(2) -0.3406(2) 1.24959(17) 0.0255(7) Uani 1 1 d . . . . .
H61 H -0.1083 -0.2873 1.2205 0.031 Uiso 1 1 calc R U . . .
C62 C -0.1463(2) -0.4204(2) 1.27897(18) 0.0280(8) Uani 1 1 d . . . . .
H62 H -0.2126 -0.4214 1.2698 0.034 Uiso 1 1 calc R U . . .
C63 C -0.1124(2) -0.4984(2) 1.32152(17) 0.0278(8) Uani 1 1 d . . . . .
H63 H -0.1552 -0.5530 1.3419 0.033 Uiso 1 1 calc R U . . .
C64 C -0.0153(2) -0.4962(2) 1.33408(16) 0.0228(7) Uani 1 1 d . . . . .
H64 H 0.0088 -0.5498 1.3626 0.027 Uiso 1 1 calc R U . . .
C65 C 0.0482(2) -0.1740(2) 1.20192(17) 0.0209(7) Uani 1 1 d . . . . .
C66 C 0.1013(2) -0.1092(2) 1.13067(18) 0.0257(7) Uani 1 1 d . . . . .
C67 C 0.0715(3) -0.0256(2) 1.10039(19) 0.0316(8) Uani 1 1 d . . . . .
H67 H 0.1096 0.0154 1.0515 0.038 Uiso 1 1 calc R U . . .
C68 C -0.0140(3) -0.0013(2) 1.1411(2) 0.0367(9) Uani 1 1 d . . . . .
H68 H -0.0363 0.0559 1.1199 0.044 Uiso 1 1 calc R U . . .
C69 C -0.0672(3) -0.0610(2) 1.2133(2) 0.0342(9) Uani 1 1 d . . . . .
H69 H -0.1257 -0.0448 1.2422 0.041 Uiso 1 1 calc R U . . .
C70 C -0.0343(3) -0.1439(2) 1.24255(17) 0.0265(8) Uani 1 1 d . . . . .
C71 C 0.2551(2) 0.6053(2) 0.76141(17) 0.0224(7) Uani 1 1 d . . . . .
C72 C 0.1674(2) 0.6023(2) 0.82806(16) 0.0229(7) Uani 1 1 d . . . . .
H72A H 0.1747 0.6576 0.8352 0.027 Uiso 1 1 calc R U . . .
H72B H 0.1728 0.5520 0.8743 0.027 Uiso 1 1 calc R U . . .
C73 C 0.0610(2) 0.5918(2) 0.81625(16) 0.0198(7) Uani 1 1 d . . . . .
C74 C 0.0202(2) 0.6649(2) 0.77074(16) 0.0203(7) Uani 1 1 d . . . . .
C75 C -0.0784(2) 0.6529(2) 0.76243(17) 0.0238(7) Uani 1 1 d . . . . .
H75 H -0.1076 0.7021 0.7324 0.029 Uiso 1 1 calc R U . . .
C76 C -0.1339(2) 0.5697(2) 0.79776(17) 0.0257(8) Uani 1 1 d . . . . .
H76 H -0.2011 0.5623 0.7917 0.031 Uiso 1 1 calc R U . . .
C77 C -0.0930(2) 0.4973(2) 0.84164(18) 0.0270(8) Uani 1 1 d . . . . .
H77 H -0.1314 0.4403 0.8658 0.032 Uiso 1 1 calc R U . . .
C78 C 0.0049(2) 0.5090(2) 0.84992(17) 0.0235(7) Uani 1 1 d . . . . .
H78 H 0.0341 0.4593 0.8793 0.028 Uiso 1 1 calc R U . . .
C79 C 0.0478(2) 0.8296(2) 0.69840(17) 0.0226(7) Uani 1 1 d . . . . .
C80 C 0.1034(2) 0.8892(2) 0.62522(17) 0.0254(7) Uani 1 1 d . . . . .
C81 C 0.0751(3) 0.9715(2) 0.58822(19) 0.0319(8) Uani 1 1 d . . . . .
H81 H 0.1153 1.0088 0.5387 0.038 Uiso 1 1 calc R U . . .
C82 C -0.0121(3) 0.9999(2) 0.6233(2) 0.0372(9) Uani 1 1 d . . . . .
H82 H -0.0336 1.0562 0.5977 0.045 Uiso 1 1 calc R U . . .
C83 C -0.0683(3) 0.9452(2) 0.6967(2) 0.0320(8) Uani 1 1 d . . . . .
H83 H -0.1279 0.9645 0.7216 0.038 Uiso 1 1 calc R U . . .
C84 C -0.0373(2) 0.8628(2) 0.73322(17) 0.0263(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
Ag1 N1 2.176(2) . ?
Ag1 N8 2.178(2) 1_536 ?
Ag1 Ag1 3.1650(5) 2_647 ?
Ag2 N4 2.172(2) . ?
Ag2 N5 2.173(2) . ?
Ag2 Ag2 3.1051(5) 2_666 ?
Cl1 C38 1.738(4) . ?
Cl2 C42 1.739(4) . ?
Cl3 C52 1.734(3) . ?
Cl4 C56 1.746(3) . ?
Cl5 C66 1.751(3) . ?
Cl6 C70 1.737(3) . ?
Cl7 C80 1.751(3) . ?
Cl8 C84 1.732(3) . ?
O7 C71 1.300(4) . ?
O7 H2H 0.881(10) . ?
O5 C57 1.304(4) . ?
O5 H1H 0.880(10) . ?
O8 C71 1.222(4) . ?
O6 C57 1.222(4) . ?
O1 C29 1.273(3) . ?
O2 C29 1.237(3) . ?
O3 C43 1.271(3) . ?
O4 C43 1.242(3) . ?
N1 C5 1.343(4) . ?
N1 C1 1.349(4) . ?
N2 C6 1.276(4) . ?
N2 N3 1.398(3) . ?
N3 C9 1.288(4) . ?
N4 C13 1.332(4) . ?
N4 C12 1.343(3) . ?
N5 C19 1.344(4) . ?
N5 C15 1.346(4) . ?
N6 C20 1.285(4) . ?
N6 N7 1.388(3) . ?
N7 C23 1.281(4) . ?
N8 C26 1.340(3) . ?
N8 C27 1.344(4) . ?
N8 Ag1 2.178(2) 1_574 ?
N9 C37 1.389(4) . ?
N9 C32 1.415(4) . ?
N9 H1N 0.873(10) . ?
N10 C51 1.392(4) . ?
N10 C46 1.416(4) . ?
N10 H2N 0.873(10) . ?
N11 C65 1.380(4) . ?
N11 C60 1.432(4) . ?
N11 H3N 0.881(10) . ?
N12 C79 1.388(4) . ?
N12 C74 1.417(4) . ?
N12 H4N 0.874(10) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 C6 1.481(4) . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.497(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.497(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.485(4) . ?
C10 C14 1.389(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.372(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 C20 1.484(4) . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.498(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.493(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.477(4) . ?
C24 C28 1.392(4) . ?
C24 C25 1.396(4) . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.377(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.527(4) . ?
C30 C31 1.506(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.391(4) . ?
C31 C32 1.400(4) . ?
C32 C33 1.394(4) . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.396(5) . ?
C37 C38 1.398(5) . ?
C38 C39 1.388(5) . ?
C39 C40 1.380(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(4) . ?
C41 H41 0.9500 . ?
C43 C44 1.529(4) . ?
C44 C45 1.508(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.388(4) . ?
C45 C46 1.405(4) . ?
C46 C47 1.392(4) . ?
C47 C48 1.387(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.397(4) . ?
C51 C52 1.401(4) . ?
C52 C53 1.381(4) . ?
C53 C54 1.381(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(4) . ?
C55 H55 0.9500 . ?
C57 C58 1.519(4) . ?
C58 C59 1.514(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.392(4) . ?
C59 C64 1.395(4) . ?
C60 C61 1.383(4) . ?
C61 C62 1.386(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.382(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.405(4) . ?
C65 C70 1.406(4) . ?
C66 C67 1.372(5) . ?
C67 C68 1.380(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.389(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.376(5) . ?
C69 H69 0.9500 . ?
C71 C72 1.519(4) . ?
C72 C73 1.520(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.383(4) . ?
C73 C74 1.398(4) . ?
C74 C75 1.393(4) . ?
C75 C76 1.383(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.380(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.383(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.401(4) . ?
C79 C80 1.409(4) . ?
C80 C81 1.369(4) . ?
C81 C82 1.378(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.393(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.384(4) . ?
C83 H83 0.9500 . ?

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 N8 168.53(9) . 1_536 ?
N1 Ag1 Ag1 80.80(6) . 2_647 ?
N8 Ag1 Ag1 108.54(6) 1_536 2_647 ?
N4 Ag2 N5 166.57(9) . . ?
N4 Ag2 Ag2 108.13(6) . 2_666 ?
N5 Ag2 Ag2 80.61(6) . 2_666 ?
C71 O7 H2H 110(2) . . ?
C57 O5 H1H 112(2) . . ?
C5 N1 C1 117.0(3) . . ?
C5 N1 Ag1 119.8(2) . . ?
C1 N1 Ag1 122.98(19) . . ?
C6 N2 N3 115.4(2) . . ?
C9 N3 N2 112.6(2) . . ?
C13 N4 C12 117.4(3) . . ?
C13 N4 Ag2 123.55(19) . . ?
C12 N4 Ag2 119.1(2) . . ?
C19 N5 C15 116.9(3) . . ?
C19 N5 Ag2 120.9(2) . . ?
C15 N5 Ag2 121.91(19) . . ?
C20 N6 N7 116.7(2) . . ?
C23 N7 N6 114.7(2) . . ?
C26 N8 C27 117.3(3) . . ?
C26 N8 Ag1 120.4(2) . 1_574 ?
C27 N8 Ag1 122.31(18) . 1_574 ?
C37 N9 C32 125.7(3) . . ?
C37 N9 H1N 113(2) . . ?
C32 N9 H1N 112(2) . . ?
C51 N10 C46 126.6(3) . . ?
C51 N10 H2N 113(2) . . ?
C46 N10 H2N 111(2) . . ?
C65 N11 C60 123.9(3) . . ?
C65 N11 H3N 114(2) . . ?
C60 N11 H3N 111(2) . . ?
C79 N12 C74 126.0(3) . . ?
C79 N12 H4N 114(2) . . ?
C74 N12 H4N 112(2) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 116.3(3) . . ?
C4 C3 C6 122.2(3) . . ?
C2 C3 C6 121.5(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 123.1(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C3 115.1(3) . . ?
N2 C6 C7 125.6(3) . . ?
C3 C6 C7 119.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 116.5(3) . . ?
N3 C9 C8 123.8(3) . . ?
C10 C9 C8 119.6(3) . . ?
C14 C10 C11 117.0(3) . . ?
C14 C10 C9 121.5(3) . . ?
C11 C10 C9 121.5(3) . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N4 C12 C11 123.2(3) . . ?
N4 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N4 C13 C14 123.2(3) . . ?
N4 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C10 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C10 C14 H14 120.2 . . ?
N5 C15 C16 123.3(3) . . ?
N5 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 117.1(3) . . ?
C18 C17 C20 121.9(3) . . ?
C16 C17 C20 121.0(3) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N5 C19 C18 123.1(3) . . ?
N5 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
N6 C20 C17 114.5(3) . . ?
N6 C20 C21 126.0(3) . . ?
C17 C20 C21 119.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 C24 116.3(3) . . ?
N7 C23 C22 123.1(3) . . ?
C24 C23 C22 120.6(3) . . ?
C28 C24 C25 116.5(3) . . ?
C28 C24 C23 121.7(3) . . ?
C25 C24 C23 121.8(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N8 C26 C25 123.1(3) . . ?
N8 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N8 C27 C28 122.8(3) . . ?
N8 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C24 120.3(3) . . ?
C27 C28 H28 119.9 . . ?
C24 C28 H28 119.9 . . ?
O2 C29 O1 123.9(3) . . ?
O2 C29 C30 118.4(3) . . ?
O1 C29 C30 117.8(2) . . ?
C31 C30 C29 112.2(2) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C36 C31 C32 118.5(3) . . ?
C36 C31 C30 120.6(3) . . ?
C32 C31 C30 121.0(3) . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 N9 122.7(3) . . ?
C31 C32 N9 117.5(3) . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 121.9(3) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
N9 C37 C42 123.3(3) . . ?
N9 C37 C38 120.1(3) . . ?
C42 C37 C38 116.5(3) . . ?
C39 C38 C37 122.1(3) . . ?
C39 C38 Cl1 118.6(3) . . ?
C37 C38 Cl1 119.3(2) . . ?
C40 C39 C38 118.9(4) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.1(4) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C37 122.4(3) . . ?
C41 C42 Cl2 116.7(3) . . ?
C37 C42 Cl2 120.9(2) . . ?
O4 C43 O3 123.8(3) . . ?
O4 C43 C44 118.3(3) . . ?
O3 C43 C44 117.9(2) . . ?
C45 C44 C43 113.0(2) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C50 C45 C46 118.4(3) . . ?
C50 C45 C44 120.1(3) . . ?
C46 C45 C44 121.5(3) . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 N10 122.8(3) . . ?
C45 C46 N10 117.0(3) . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.1(3) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C45 121.9(3) . . ?
C49 C50 H50 119.0 . . ?
C45 C50 H50 119.0 . . ?
N10 C51 C56 124.2(3) . . ?
N10 C51 C52 120.4(3) . . ?
C56 C51 C52 115.1(3) . . ?
C53 C52 C51 122.9(3) . . ?
C53 C52 Cl3 118.1(2) . . ?
C51 C52 Cl3 119.0(2) . . ?
C54 C53 C52 119.3(3) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 119.7(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C51 122.8(3) . . ?
C55 C56 Cl4 117.3(3) . . ?
C51 C56 Cl4 119.8(2) . . ?
O6 C57 O5 124.1(3) . . ?
O6 C57 C58 122.0(3) . . ?
O5 C57 C58 113.9(3) . . ?
C59 C58 C57 112.5(2) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 C64 119.3(3) . . ?
C60 C59 C58 121.4(3) . . ?
C64 C59 C58 119.3(3) . . ?
C61 C60 C59 119.7(3) . . ?
C61 C60 N11 122.2(3) . . ?
C59 C60 N11 118.0(3) . . ?
C60 C61 C62 120.5(3) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 119.2(3) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C59 120.8(3) . . ?
C63 C64 H64 119.6 . . ?
C59 C64 H64 119.6 . . ?
N11 C65 C66 122.4(3) . . ?
N11 C65 C70 123.3(3) . . ?
C66 C65 C70 114.1(3) . . ?
C67 C66 C65 123.5(3) . . ?
C67 C66 Cl5 118.6(3) . . ?
C65 C66 Cl5 117.9(3) . . ?
C66 C67 C68 119.8(3) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C69 119.6(3) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 119.2(3) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C65 123.6(3) . . ?
C69 C70 Cl6 117.6(3) . . ?
C65 C70 Cl6 118.8(3) . . ?
O8 C71 O7 124.3(3) . . ?
O8 C71 C72 121.5(3) . . ?
O7 C71 C72 114.1(3) . . ?
C71 C72 C73 111.4(2) . . ?
C71 C72 H72A 109.3 . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
C73 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C78 C73 C74 119.8(3) . . ?
C78 C73 C72 119.6(3) . . ?
C74 C73 C72 120.6(3) . . ?
C75 C74 C73 118.9(3) . . ?
C75 C74 N12 122.7(3) . . ?
C73 C74 N12 118.4(3) . . ?
C76 C75 C74 120.3(3) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C77 C76 C75 120.9(3) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C76 C77 C78 118.9(3) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 H77 120.6 . . ?
C73 C78 C77 121.3(3) . . ?
C73 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
N12 C79 C84 124.0(3) . . ?
N12 C79 C80 121.2(3) . . ?
C84 C79 C80 114.6(3) . . ?
C81 C80 C79 123.9(3) . . ?
C81 C80 Cl7 118.1(3) . . ?
C79 C80 Cl7 118.1(3) . . ?
C80 C81 C82 119.5(3) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
C81 C82 C83 119.3(3) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C84 C83 C82 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C79 122.6(3) . . ?
C83 C84 Cl8 117.8(3) . . ?
C79 C84 Cl8 119.6(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
C6 N2 N3 C9 -144.9(3) . . . . ?
C20 N6 N7 C23 138.7(3) . . . . ?
C5 N1 C1 C2 -0.6(4) . . . . ?
Ag1 N1 C1 C2 173.9(2) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C6 -179.0(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C6 C3 C4 C5 179.2(3) . . . . ?
C1 N1 C5 C4 0.8(4) . . . . ?
Ag1 N1 C5 C4 -173.9(2) . . . . ?
C3 C4 C5 N1 -0.8(5) . . . . ?
N3 N2 C6 C3 178.9(2) . . . . ?
N3 N2 C6 C7 -0.4(5) . . . . ?
C4 C3 C6 N2 179.9(3) . . . . ?
C2 C3 C6 N2 -1.6(4) . . . . ?
C4 C3 C6 C7 -0.8(4) . . . . ?
C2 C3 C6 C7 177.7(3) . . . . ?
N2 N3 C9 C10 179.9(2) . . . . ?
N2 N3 C9 C8 3.5(4) . . . . ?
N3 C9 C10 C14 -20.8(4) . . . . ?
C8 C9 C10 C14 155.7(3) . . . . ?
N3 C9 C10 C11 159.9(3) . . . . ?
C8 C9 C10 C11 -23.5(4) . . . . ?
C14 C10 C11 C12 -0.1(4) . . . . ?
C9 C10 C11 C12 179.2(3) . . . . ?
C13 N4 C12 C11 0.7(4) . . . . ?
Ag2 N4 C12 C11 -179.2(2) . . . . ?
C10 C11 C12 N4 -0.5(5) . . . . ?
C12 N4 C13 C14 -0.3(4) . . . . ?
Ag2 N4 C13 C14 179.6(2) . . . . ?
N4 C13 C14 C10 -0.3(5) . . . . ?
C11 C10 C14 C13 0.5(4) . . . . ?
C9 C10 C14 C13 -178.8(3) . . . . ?
C19 N5 C15 C16 -1.6(4) . . . . ?
Ag2 N5 C15 C16 172.9(2) . . . . ?
N5 C15 C16 C17 2.1(5) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C15 C16 C17 C20 179.0(3) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C20 C17 C18 C19 179.5(3) . . . . ?
C15 N5 C19 C18 -0.1(4) . . . . ?
Ag2 N5 C19 C18 -174.6(2) . . . . ?
C17 C18 C19 N5 1.2(5) . . . . ?
N7 N6 C20 C17 177.6(2) . . . . ?
N7 N6 C20 C21 -4.8(5) . . . . ?
C18 C17 C20 N6 -153.6(3) . . . . ?
C16 C17 C20 N6 26.5(4) . . . . ?
C18 C17 C20 C21 28.6(4) . . . . ?
C16 C17 C20 C21 -151.3(3) . . . . ?
N6 N7 C23 C24 175.6(2) . . . . ?
N6 N7 C23 C22 -6.6(4) . . . . ?
N7 C23 C24 C28 7.0(4) . . . . ?
C22 C23 C24 C28 -170.9(3) . . . . ?
N7 C23 C24 C25 -172.0(3) . . . . ?
C22 C23 C24 C25 10.1(4) . . . . ?
C28 C24 C25 C26 -0.4(4) . . . . ?
C23 C24 C25 C26 178.6(3) . . . . ?
C27 N8 C26 C25 -0.2(4) . . . . ?
Ag1 N8 C26 C25 179.5(2) 1_574 . . . ?
C24 C25 C26 N8 0.8(5) . . . . ?
C26 N8 C27 C28 -0.7(4) . . . . ?
Ag1 N8 C27 C28 179.5(2) 1_574 . . . ?
N8 C27 C28 C24 1.1(5) . . . . ?
C25 C24 C28 C27 -0.5(4) . . . . ?
C23 C24 C28 C27 -179.5(3) . . . . ?
O2 C29 C30 C31 39.7(4) . . . . ?
O1 C29 C30 C31 -140.2(3) . . . . ?
C29 C30 C31 C36 97.5(3) . . . . ?
C29 C30 C31 C32 -82.0(3) . . . . ?
C36 C31 C32 C33 1.0(4) . . . . ?
C30 C31 C32 C33 -179.5(3) . . . . ?
C36 C31 C32 N9 -176.9(3) . . . . ?
C30 C31 C32 N9 2.6(4) . . . . ?
C37 N9 C32 C33 14.3(4) . . . . ?
C37 N9 C32 C31 -167.8(3) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
N9 C32 C33 C34 177.9(3) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C34 C35 C36 1.4(4) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C32 C31 C36 C35 -0.9(4) . . . . ?
C30 C31 C36 C35 179.6(3) . . . . ?
C32 N9 C37 C42 55.3(4) . . . . ?
C32 N9 C37 C38 -129.5(3) . . . . ?
N9 C37 C38 C39 -176.5(3) . . . . ?
C42 C37 C38 C39 -0.9(5) . . . . ?
N9 C37 C38 Cl1 3.8(4) . . . . ?
C42 C37 C38 Cl1 179.4(2) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
Cl1 C38 C39 C40 178.9(3) . . . . ?
C38 C39 C40 C41 1.2(5) . . . . ?
C39 C40 C41 C42 0.2(5) . . . . ?
C40 C41 C42 C37 -2.1(5) . . . . ?
C40 C41 C42 Cl2 175.2(3) . . . . ?
N9 C37 C42 C41 177.8(3) . . . . ?
C38 C37 C42 C41 2.4(5) . . . . ?
N9 C37 C42 Cl2 0.6(4) . . . . ?
C38 C37 C42 Cl2 -174.8(2) . . . . ?
O4 C43 C44 C45 39.3(4) . . . . ?
O3 C43 C44 C45 -140.7(3) . . . . ?
C43 C44 C45 C50 97.4(3) . . . . ?
C43 C44 C45 C46 -81.7(3) . . . . ?
C50 C45 C46 C47 2.2(4) . . . . ?
C44 C45 C46 C47 -178.7(3) . . . . ?
C50 C45 C46 N10 -174.7(3) . . . . ?
C44 C45 C46 N10 4.4(4) . . . . ?
C51 N10 C46 C47 12.8(4) . . . . ?
C51 N10 C46 C45 -170.5(3) . . . . ?
C45 C46 C47 C48 -1.2(4) . . . . ?
N10 C46 C47 C48 175.5(3) . . . . ?
C46 C47 C48 C49 -0.9(4) . . . . ?
C47 C48 C49 C50 1.9(4) . . . . ?
C48 C49 C50 C45 -0.8(5) . . . . ?
C46 C45 C50 C49 -1.1(4) . . . . ?
C44 C45 C50 C49 179.7(3) . . . . ?
C46 N10 C51 C56 56.6(4) . . . . ?
C46 N10 C51 C52 -129.4(3) . . . . ?
N10 C51 C52 C53 -174.5(3) . . . . ?
C56 C51 C52 C53 0.1(4) . . . . ?
N10 C51 C52 Cl3 6.7(4) . . . . ?
C56 C51 C52 Cl3 -178.7(2) . . . . ?
C51 C52 C53 C54 -1.4(5) . . . . ?
Cl3 C52 C53 C54 177.4(2) . . . . ?
C52 C53 C54 C55 1.2(5) . . . . ?
C53 C54 C55 C56 0.3(5) . . . . ?
C54 C55 C56 C51 -1.7(5) . . . . ?
C54 C55 C56 Cl4 176.0(3) . . . . ?
N10 C51 C56 C55 175.8(3) . . . . ?
C52 C51 C56 C55 1.5(4) . . . . ?
N10 C51 C56 Cl4 -1.9(4) . . . . ?
C52 C51 C56 Cl4 -176.2(2) . . . . ?
O6 C57 C58 C59 59.6(4) . . . . ?
O5 C57 C58 C59 -120.6(3) . . . . ?
C57 C58 C59 C60 -78.4(4) . . . . ?
C57 C58 C59 C64 101.8(3) . . . . ?
C64 C59 C60 C61 1.2(4) . . . . ?
C58 C59 C60 C61 -178.6(3) . . . . ?
C64 C59 C60 N11 -177.9(3) . . . . ?
C58 C59 C60 N11 2.4(4) . . . . ?
C65 N11 C60 C61 15.5(4) . . . . ?
C65 N11 C60 C59 -165.4(3) . . . . ?
C59 C60 C61 C62 -0.6(5) . . . . ?
N11 C60 C61 C62 178.4(3) . . . . ?
C60 C61 C62 C63 0.2(5) . . . . ?
C61 C62 C63 C64 -0.4(5) . . . . ?
C62 C63 C64 C59 1.0(4) . . . . ?
C60 C59 C64 C63 -1.4(4) . . . . ?
C58 C59 C64 C63 178.4(3) . . . . ?
C60 N11 C65 C66 -129.8(3) . . . . ?
C60 N11 C65 C70 55.7(4) . . . . ?
N11 C65 C66 C67 -179.5(3) . . . . ?
C70 C65 C66 C67 -4.6(5) . . . . ?
N11 C65 C66 Cl5 0.2(4) . . . . ?
C70 C65 C66 Cl5 175.2(2) . . . . ?
C65 C66 C67 C68 1.0(5) . . . . ?
Cl5 C66 C67 C68 -178.7(3) . . . . ?
C66 C67 C68 C69 1.8(5) . . . . ?
C67 C68 C69 C70 -0.7(5) . . . . ?
C68 C69 C70 C65 -3.2(5) . . . . ?
C68 C69 C70 Cl6 174.0(3) . . . . ?
N11 C65 C70 C69 -179.4(3) . . . . ?
C66 C65 C70 C69 5.7(5) . . . . ?
N11 C65 C70 Cl6 3.4(4) . . . . ?
C66 C65 C70 Cl6 -171.5(2) . . . . ?
O8 C71 C72 C73 69.9(4) . . . . ?
O7 C71 C72 C73 -109.6(3) . . . . ?
C71 C72 C73 C78 99.5(3) . . . . ?
C71 C72 C73 C74 -79.5(4) . . . . ?
C78 C73 C74 C75 2.2(4) . . . . ?
C72 C73 C74 C75 -178.8(3) . . . . ?
C78 C73 C74 N12 -176.7(3) . . . . ?
C72 C73 C74 N12 2.3(4) . . . . ?
C79 N12 C74 C75 13.9(5) . . . . ?
C79 N12 C74 C73 -167.3(3) . . . . ?
C73 C74 C75 C76 -1.0(4) . . . . ?
N12 C74 C75 C76 177.8(3) . . . . ?
C74 C75 C76 C77 -0.1(5) . . . . ?
C75 C76 C77 C78 0.0(5) . . . . ?
C74 C73 C78 C77 -2.2(4) . . . . ?
C72 C73 C78 C77 178.8(3) . . . . ?
C76 C77 C78 C73 1.1(5) . . . . ?
C74 N12 C79 C84 54.1(5) . . . . ?
C74 N12 C79 C80 -131.6(3) . . . . ?
N12 C79 C80 C81 -178.2(3) . . . . ?
C84 C79 C80 C81 -3.4(5) . . . . ?
N12 C79 C80 Cl7 1.4(4) . . . . ?
C84 C79 C80 Cl7 176.3(2) . . . . ?
C79 C80 C81 C82 0.5(5) . . . . ?
Cl7 C80 C81 C82 -179.2(3) . . . . ?
C80 C81 C82 C83 1.7(5) . . . . ?
C81 C82 C83 C84 -0.9(5) . . . . ?
C82 C83 C84 C79 -2.3(5) . . . . ?
C82 C83 C84 Cl8 174.4(3) . . . . ?
N12 C79 C84 C83 178.9(3) . . . . ?
C80 C79 C84 C83 4.2(5) . . . . ?
N12 C79 C84 Cl8 2.3(4) . . . . ?
C80 C79 C84 Cl8 -172.4(2) . . . . ?

_refine_diff_density_max         1.034
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_shelx_Ag_L2_sal
_database_code_depnum_ccdc_archive 'CCDC 1517175'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H15 Ag N4 O3'
_chemical_formula_weight         455.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.1200(6)
_cell_length_b                   9.7869(6)
_cell_length_c                   21.6736(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.433(7)
_cell_angle_gamma                90
_cell_volume                     1707.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8040
_cell_measurement_theta_min      3.2698
_cell_measurement_theta_max      29.4754


_exptl_crystal_description       bar
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.209
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.57298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omeha scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16401
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.276
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4437
_reflns_number_gt                3943
_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       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+1.6076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4437
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.33971(2) 0.43213(2) 0.00933(2) 0.02088(6) Uani 1 1 d . . . . .
O1 O 0.4842(2) 0.84613(18) -0.19229(8) 0.0284(4) Uani 1 1 d . . . . .
O2 O 0.2320(2) 0.61224(18) -0.07885(8) 0.0270(4) Uani 1 1 d . . . . .
O3 O 0.47241(19) 0.67221(16) -0.11069(7) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.1813(2) 0.52894(18) 0.07169(8) 0.0167(3) Uani 1 1 d . . . . .
N2 N -0.1370(2) 0.85381(19) 0.01391(8) 0.0194(4) Uani 1 1 d . . . . .
N3 N -0.2378(2) 0.96997(19) 0.00369(9) 0.0199(4) Uani 1 1 d . . . . .
N4 N -0.5382(2) 1.30600(17) -0.05507(8) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.0844(2) 0.6354(2) 0.05312(9) 0.0148(4) Uani 1 1 d . . . . .
H1 H 0.0744 0.6621 0.0107 0.018 Uiso 1 1 calc R U . . .
C2 C 0.1916(3) 0.4908(2) 0.13171(10) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.2594 0.4147 0.1452 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1085(3) 0.5567(2) 0.17425(10) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.1183 0.5262 0.2162 0.027 Uiso 1 1 calc R U . . .
C4 C 0.0107(2) 0.6679(2) 0.15523(10) 0.0187(4) Uani 1 1 d . . . . .
H4 H -0.0468 0.7159 0.1840 0.022 Uiso 1 1 calc R U . . .
C5 C -0.0025(2) 0.7087(2) 0.09344(9) 0.0153(4) Uani 1 1 d . . . . .
C6 C -0.1047(2) 0.8266(2) 0.07185(10) 0.0170(4) Uani 1 1 d . . . . .
H6 H -0.1476 0.8838 0.1014 0.020 Uiso 1 1 calc R U . . .
C7 C -0.2767(3) 0.9930(2) -0.05411(10) 0.0197(4) Uani 1 1 d . . . . .
H7 H -0.2378 0.9328 -0.0835 0.024 Uiso 1 1 calc R U . . .
C8 C 0.0606(3) 0.8176(2) -0.15287(10) 0.0237(5) Uani 1 1 d . . . . .
H8 H -0.0012 0.7660 -0.1267 0.028 Uiso 1 1 calc R U . . .
C9 C -0.0182(3) 0.9182(2) -0.19128(11) 0.0273(5) Uani 1 1 d . . . . .
H9 H -0.1337 0.9346 -0.1919 0.033 Uiso 1 1 calc R U . . .
C10 C 0.0733(3) 0.9941(2) -0.22859(10) 0.0272(5) Uani 1 1 d . . . . .
H10 H 0.0200 1.0634 -0.2546 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2397(3) 0.9709(2) -0.22852(11) 0.0267(5) Uani 1 1 d . . . . .
H11 H 0.3009 1.0245 -0.2542 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3196(3) 0.8688(2) -0.19090(10) 0.0219(4) Uani 1 1 d . . . . .
C13 C 0.2292(3) 0.7919(2) -0.15251(9) 0.0191(4) Uani 1 1 d . . . . .
C14 C 0.3148(3) 0.6825(2) -0.11031(10) 0.0199(4) Uani 1 1 d . . . . .
C15 C -0.4135(3) 1.1360(2) -0.13981(10) 0.0224(4) Uani 1 1 d . . . . .
H15 H -0.3712 1.0775 -0.1690 0.027 Uiso 1 1 calc R U . . .
C16 C -0.4463(2) 1.1975(2) -0.03574(9) 0.0157(4) Uani 1 1 d . . . . .
H16 H -0.4256 1.1793 0.0076 0.019 Uiso 1 1 calc R U . . .
C17 C -0.3798(2) 1.1099(2) -0.07652(10) 0.0165(4) Uani 1 1 d . . . . .
C18 C -0.5094(3) 1.2482(2) -0.15999(10) 0.0221(4) Uani 1 1 d . . . . .
H18 H -0.5342 1.2676 -0.2031 0.027 Uiso 1 1 calc R U . . .
C19 C -0.5678(3) 1.3306(2) -0.11672(10) 0.0190(4) Uani 1 1 d . . . . .
H19 H -0.6319 1.4084 -0.1307 0.023 Uiso 1 1 calc R U . . .
H1H H 0.500(3) 0.777(3) -0.1604(13) 0.027(7) Uiso 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 2.1941(17) 1_645 ?
Ag1 N1 2.1976(17) . ?
Ag1 Ag1 2.9962(4) 3_665 ?
O1 C12 1.359(3) . ?
O1 H1H 0.96(3) . ?
O2 C14 1.228(3) . ?
O3 C14 1.285(3) . ?
N1 C1 1.336(3) . ?
N1 C2 1.346(3) . ?
N2 C6 1.277(3) . ?
N2 N3 1.401(2) . ?
N3 C7 1.272(3) . ?
N4 C16 1.334(3) . ?
N4 C19 1.348(3) . ?
N4 Ag1 2.1940(17) 1_465 ?
C1 C5 1.392(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(3) . ?
C6 H6 0.9500 . ?
C7 C17 1.463(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 C13 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(3) . ?
C13 C14 1.517(3) . ?
C15 C18 1.384(3) . ?
C15 C17 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C18 C19 1.367(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?

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 N1 169.30(6) 1_645 . ?
N4 Ag1 Ag1 72.03(4) 1_645 3_665 ?
N1 Ag1 Ag1 118.68(5) . 3_665 ?
C12 O1 H1H 98.1(16) . . ?
C1 N1 C2 117.93(18) . . ?
C1 N1 Ag1 121.31(14) . . ?
C2 N1 Ag1 120.45(14) . . ?
C6 N2 N3 111.48(17) . . ?
C7 N3 N2 111.39(18) . . ?
C16 N4 C19 118.30(18) . . ?
C16 N4 Ag1 121.91(14) . 1_465 ?
C19 N4 Ag1 119.52(14) . 1_465 ?
N1 C1 C5 122.67(19) . . ?
N1 C1 H1 118.7 . . ?
C5 C1 H1 118.7 . . ?
N1 C2 C3 123.0(2) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.02(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C1 118.37(18) . . ?
C4 C5 C6 120.37(18) . . ?
C1 C5 C6 121.26(18) . . ?
N2 C6 C5 121.01(19) . . ?
N2 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N3 C7 C17 121.59(19) . . ?
N3 C7 H7 119.2 . . ?
C17 C7 H7 119.2 . . ?
C9 C8 C13 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C13 C8 H8 119.7 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
O1 C12 C11 119.2(2) . . ?
O1 C12 C13 121.2(2) . . ?
C11 C12 C13 119.5(2) . . ?
C8 C13 C12 119.4(2) . . ?
C8 C13 C14 120.3(2) . . ?
C12 C13 C14 120.3(2) . . ?
O2 C14 O3 125.2(2) . . ?
O2 C14 C13 119.3(2) . . ?
O3 C14 C13 115.51(19) . . ?
C18 C15 C17 119.3(2) . . ?
C18 C15 H15 120.3 . . ?
C17 C15 H15 120.3 . . ?
N4 C16 C17 122.61(19) . . ?
N4 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C15 C17 C16 118.17(19) . . ?
C15 C17 C7 120.23(19) . . ?
C16 C17 C7 121.61(19) . . ?
C19 C18 C15 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C15 C18 H18 120.6 . . ?
N4 C19 C18 122.8(2) . . ?
N4 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?

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 N2 N3 C7 -176.75(19) . . . . ?
C2 N1 C1 C5 1.3(3) . . . . ?
Ag1 N1 C1 C5 -172.39(14) . . . . ?
C1 N1 C2 C3 -0.6(3) . . . . ?
Ag1 N1 C2 C3 173.17(17) . . . . ?
N1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C1 -0.1(3) . . . . ?
C3 C4 C5 C6 -179.72(19) . . . . ?
N1 C1 C5 C4 -0.9(3) . . . . ?
N1 C1 C5 C6 178.64(18) . . . . ?
N3 N2 C6 C5 179.44(17) . . . . ?
C4 C5 C6 N2 -170.03(19) . . . . ?
C1 C5 C6 N2 10.4(3) . . . . ?
N2 N3 C7 C17 -179.28(18) . . . . ?
C13 C8 C9 C10 -1.0(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 O1 179.0(2) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C9 C8 C13 C12 0.4(3) . . . . ?
C9 C8 C13 C14 179.7(2) . . . . ?
O1 C12 C13 C8 -179.5(2) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
O1 C12 C13 C14 1.3(3) . . . . ?
C11 C12 C13 C14 -178.71(19) . . . . ?
C8 C13 C14 O2 3.7(3) . . . . ?
C12 C13 C14 O2 -177.0(2) . . . . ?
C8 C13 C14 O3 -176.03(19) . . . . ?
C12 C13 C14 O3 3.2(3) . . . . ?
C19 N4 C16 C17 0.4(3) . . . . ?
Ag1 N4 C16 C17 174.41(15) 1_465 . . . ?
C18 C15 C17 C16 0.8(3) . . . . ?
C18 C15 C17 C7 -179.1(2) . . . . ?
N4 C16 C17 C15 -1.2(3) . . . . ?
N4 C16 C17 C7 178.76(19) . . . . ?
N3 C7 C17 C15 176.9(2) . . . . ?
N3 C7 C17 C16 -3.0(3) . . . . ?
C17 C15 C18 C19 0.3(3) . . . . ?
C16 N4 C19 C18 0.8(3) . . . . ?
Ag1 N4 C19 C18 -173.39(16) 1_465 . . . ?
C15 C18 C19 N4 -1.1(3) . . . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_dw1dye
_database_code_depnum_ccdc_archive 'CCDC 1517183'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27.50 H25.50 Ag Cl0.99 N6.51 O4 S'
_chemical_formula_weight         686.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1773(4)
_cell_length_b                   11.6004(4)
_cell_length_c                   12.1880(4)
_cell_angle_alpha                81.629(2)
_cell_angle_beta                 73.899(2)
_cell_angle_gamma                70.341(2)
_cell_volume                     1427.43(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6415
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       slab
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 SOTON Data collection 2005src1662
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31937
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         27.58
_reflns_number_total             6545
_reflns_number_gt                5044
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        'DENZO & sadabs'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  SHELXL

_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)+(0.0381P)²+1.3880P] 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         6545
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.66976(2) 1.34070(2) -0.560578(19) 0.02696(9) Uani 1 1 d . . .
Cl1 Cl 0.91890(19) 0.91214(19) -0.55158(17) 0.0452(7) Uani 0.493(4) 1 d P A 1
Cl2 Cl 1.0095(4) 0.8304(4) -0.3465(3) 0.0485(9) Uani 0.493(4) 1 d P A 1
S1 S 0.71222(7) 0.59261(7) 0.52747(6) 0.02507(17) Uani 1 1 d . . .
O1 O 0.5867(2) 0.6071(2) 0.50556(18) 0.0329(5) Uani 1 1 d . . .
O2 O 0.7016(2) 0.6765(2) 0.61055(18) 0.0376(6) Uani 1 1 d . . .
O3 O 0.7837(2) 0.4666(2) 0.5543(2) 0.0424(6) Uani 1 1 d . . .
O4 O 1.4595(3) 0.8430(2) -0.33869(18) 0.0333(5) Uani 1 1 d . . .
N1 N 1.0292(3) 0.7640(3) 0.0917(2) 0.0376(7) Uani 1 1 d . . .
N2 N 1.1476(3) 0.7068(3) 0.0680(2) 0.0363(7) Uani 1 1 d . . .
N3 N 0.6801(2) 1.2075(2) -0.4162(2) 0.0226(5) Uani 1 1 d . . .
N4 N 0.6257(2) 0.8738(2) -0.11605(19) 0.0233(5) Uani 1 1 d . . .
N5 N 0.6157(2) 0.7981(2) -0.0170(2) 0.0233(5) Uani 1 1 d . . .
N6 N 0.6809(2) 0.4563(2) 0.28331(19) 0.0199(5) Uani 1 1 d . . .
C1 C 0.8098(3) 0.6381(3) 0.3973(2) 0.0220(6) Uani 1 1 d . . .
C2 C 0.7521(3) 0.7369(3) 0.3297(3) 0.0310(7) Uani 1 1 d . . .
H2 H 0.6605 0.7776 0.3517 0.037 Uiso 1 1 calc R . .
C3 C 0.8274(3) 0.7758(3) 0.2309(3) 0.0351(8) Uani 1 1 d . . .
H3 H 0.7877 0.8429 0.1844 0.042 Uiso 1 1 calc R . .
C4 C 0.9614(3) 0.7170(3) 0.1993(2) 0.0323(7) Uani 1 1 d . . .
C5 C 1.0198(3) 0.6196(3) 0.2674(3) 0.0321(7) Uani 1 1 d . . .
H5 H 1.1118 0.5809 0.2468 0.038 Uiso 1 1 calc R . .
C6 C 0.9434(3) 0.5785(3) 0.3661(3) 0.0291(7) Uani 1 1 d . . .
H6 H 0.9826 0.5101 0.4117 0.035 Uiso 1 1 calc R . .
C7 C 1.2197(3) 0.7486(3) -0.0388(3) 0.0329(7) Uani 1 1 d . . .
C8 C 1.3521(3) 0.6876(3) -0.0640(3) 0.0323(7) Uani 1 1 d . . .
H8 H 1.3873 0.6242 -0.0122 0.039 Uiso 1 1 calc R . .
C9 C 1.4352(3) 0.7170(3) -0.1636(3) 0.0298(7) Uani 1 1 d . . .
H9 H 1.5265 0.6742 -0.1802 0.036 Uiso 1 1 calc R . .
C10 C 1.3832(3) 0.8100(3) -0.2390(2) 0.0281(7) Uani 1 1 d . . .
C11 C 1.2494(3) 0.8719(3) -0.2150(3) 0.0328(7) Uani 1 1 d . . .
H11 H 1.2144 0.9346 -0.2674 0.039 Uiso 1 1 calc R . .
C12 C 1.1668(3) 0.8425(3) -0.1148(3) 0.0347(8) Uani 1 1 d . . .
H12 H 1.0756 0.8854 -0.0977 0.042 Uiso 1 1 calc R . .
C13 C 0.6169(3) 1.1237(3) -0.3996(2) 0.0257(6) Uani 1 1 d . . .
H13 H 0.5763 1.1184 -0.4568 0.031 Uiso 1 1 calc R . .
C14 C 0.6084(3) 1.0449(3) -0.3031(2) 0.0261(6) Uani 1 1 d . . .
H14 H 0.5619 0.9878 -0.2945 0.031 Uiso 1 1 calc R . .
C15 C 0.6682(3) 1.0498(2) -0.2186(2) 0.0203(6) Uani 1 1 d . . .
C16 C 0.7353(3) 1.1356(3) -0.2373(2) 0.0237(6) Uani 1 1 d . . .
H16 H 0.7789 1.1416 -0.1826 0.028 Uiso 1 1 calc R . .
C17 C 0.7382(3) 1.2117(3) -0.3355(2) 0.0242(6) Uani 1 1 d . . .
H17 H 0.7837 1.2699 -0.3462 0.029 Uiso 1 1 calc R . .
C18 C 0.6615(3) 0.9673(2) -0.1134(2) 0.0207(6) Uani 1 1 d . . .
C19 C 0.7000(3) 0.9931(3) -0.0134(2) 0.0287(7) Uani 1 1 d . . .
H19A H 0.6560 0.9562 0.0569 0.043 Uiso 1 1 calc R . .
H19B H 0.6741 1.0819 -0.0074 0.043 Uiso 1 1 calc R . .
H19C H 0.7952 0.9581 -0.0243 0.043 Uiso 1 1 calc R . .
C20 C 0.7087(3) 0.6967(3) -0.0189(2) 0.0239(6) Uani 1 1 d . . .
C21 C 0.8259(4) 0.6616(3) -0.1176(3) 0.0485(10) Uani 1 1 d . . .
H21A H 0.7996 0.6922 -0.1894 0.073 Uiso 1 1 calc R . .
H21B H 0.8636 0.5721 -0.1166 0.073 Uiso 1 1 calc R . .
H21C H 0.8915 0.6975 -0.1115 0.073 Uiso 1 1 calc R . .
C22 C 0.6983(3) 0.6127(2) 0.0852(2) 0.0210(6) Uani 1 1 d . . .
C23 C 0.8082(3) 0.5227(3) 0.1094(2) 0.0241(6) Uani 1 1 d . . .
H23 H 0.8918 0.5130 0.0582 0.029 Uiso 1 1 calc R . .
C24 C 0.7957(3) 0.4478(3) 0.2076(2) 0.0226(6) Uani 1 1 d . . .
H24 H 0.8722 0.3871 0.2223 0.027 Uiso 1 1 calc R . .
C25 C 0.5742(3) 0.5431(3) 0.2607(2) 0.0226(6) Uani 1 1 d . . .
H25 H 0.4919 0.5506 0.3135 0.027 Uiso 1 1 calc R . .
C26 C 0.5786(3) 0.6219(3) 0.1644(2) 0.0229(6) Uani 1 1 d . . .
H26 H 0.5007 0.6820 0.1520 0.027 Uiso 1 1 calc R . .
C27 C 0.9476(6) 0.7937(6) -0.4497(6) 0.0250(14) Uiso 0.493(4) 1 d P A 1
H27A H 1.0111 0.7193 -0.4871 0.030 Uiso 0.493(4) 1 calc PR A 1
H27B H 0.8648 0.7755 -0.4118 0.030 Uiso 0.493(4) 1 calc PR A 1
N7 N 0.9968(11) 0.8400(11) -0.3176(8) 0.030(3) Uiso 0.507(4) 1 d P A 2
C28 C 0.9054(11) 0.8609(12) -0.5003(11) 0.072(3) Uiso 0.507(4) 1 d P A 2
C29 C 0.9644(10) 0.8262(9) -0.4070(10) 0.062(2) Uiso 0.507(4) 1 d P A 2
H1H H 1.538(5) 0.788(5) -0.354(4) 0.077(16) Uiso 1 1 d . B 2


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

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 N6 2.161(2) 1_564 ?
Ag1 N3 2.167(2) . ?
Cl1 C27 1.721(6) . ?
Cl2 C27 1.754(8) . ?
S1 O3 1.450(2) . ?
S1 O1 1.451(2) . ?
S1 O2 1.459(2) . ?
S1 C1 1.781(3) . ?
O4 C10 1.363(3) . ?
O4 H1H 0.88(5) . ?
N1 N2 1.236(4) . ?
N1 C4 1.452(4) . ?
N2 C7 1.441(4) . ?
N3 C17 1.334(4) . ?
N3 C13 1.346(4) . ?
N4 C18 1.284(4) . ?
N4 N5 1.386(3) . ?
N5 C20 1.280(4) . ?
N6 C24 1.339(4) . ?
N6 C25 1.344(4) . ?
N6 Ag1 2.161(2) 1_546 ?
C1 C6 1.385(4) . ?
C1 C2 1.389(4) . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.375(5) . ?
C7 C12 1.404(5) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(5) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 C18 1.484(4) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.498(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.485(4) . ?
C20 C21 1.497(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.390(4) . ?
C22 C26 1.397(4) . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N7 C29 1.284(14) . ?
C28 C29 1.412(17) . ?

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
N6 Ag1 N3 172.68(9) 1_564 . ?
O3 S1 O1 113.54(14) . . ?
O3 S1 O2 112.89(15) . . ?
O1 S1 O2 112.33(14) . . ?
O3 S1 C1 105.79(14) . . ?
O1 S1 C1 106.39(13) . . ?
O2 S1 C1 105.06(13) . . ?
C10 O4 H1H 111(3) . . ?
N2 N1 C4 111.4(3) . . ?
N1 N2 C7 113.9(3) . . ?
C17 N3 C13 117.3(2) . . ?
C17 N3 Ag1 122.07(18) . . ?
C13 N3 Ag1 120.34(19) . . ?
C18 N4 N5 116.6(2) . . ?
C20 N5 N4 115.8(2) . . ?
C24 N6 C25 117.3(2) . . ?
C24 N6 Ag1 121.16(18) . 1_546 ?
C25 N6 Ag1 121.51(18) . 1_546 ?
C6 C1 C2 120.3(3) . . ?
C6 C1 S1 120.1(2) . . ?
C2 C1 S1 119.6(2) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 N1 125.2(3) . . ?
C3 C4 N1 114.7(3) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.5(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C12 119.8(3) . . ?
C8 C7 N2 114.1(3) . . ?
C12 C7 N2 126.0(3) . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
O4 C10 C9 122.0(3) . . ?
O4 C10 C11 117.7(3) . . ?
C9 C10 C11 120.3(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
N3 C13 C14 123.0(3) . . ?
N3 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 117.0(2) . . ?
C14 C15 C18 121.6(2) . . ?
C16 C15 C18 121.4(3) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N3 C17 C16 123.3(3) . . ?
N3 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N4 C18 C15 116.3(2) . . ?
N4 C18 C19 123.7(2) . . ?
C15 C18 C19 120.0(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C22 116.7(2) . . ?
N5 C20 C21 123.6(3) . . ?
C22 C20 C21 119.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C26 116.9(2) . . ?
C23 C22 C20 121.4(2) . . ?
C26 C22 C20 121.7(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N6 C24 C23 123.2(3) . . ?
N6 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N6 C25 C26 123.1(3) . . ?
N6 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C22 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C22 C26 H26 120.2 . . ?
Cl1 C27 Cl2 111.4(4) . . ?
Cl1 C27 H27A 109.3 . . ?
Cl2 C27 H27A 109.3 . . ?
Cl1 C27 H27B 109.3 . . ?
Cl2 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N7 C29 C28 157.4(12) . . ?

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
C4 N1 N2 C7 179.3(2) . . . . ?
N6 Ag1 N3 C17 97.9(7) 1_564 . . . ?
N6 Ag1 N3 C13 -88.3(7) 1_564 . . . ?
C18 N4 N5 C20 -104.2(3) . . . . ?
O3 S1 C1 C6 -23.5(3) . . . . ?
O1 S1 C1 C6 -144.6(2) . . . . ?
O2 S1 C1 C6 96.1(3) . . . . ?
O3 S1 C1 C2 159.1(2) . . . . ?
O1 S1 C1 C2 38.0(3) . . . . ?
O2 S1 C1 C2 -81.3(3) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
S1 C1 C2 C3 177.6(2) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C2 C3 C4 N1 178.1(3) . . . . ?
N2 N1 C4 C5 -0.7(4) . . . . ?
N2 N1 C4 C3 -179.2(3) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
N1 C4 C5 C6 -176.7(3) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
S1 C1 C6 C5 -176.3(2) . . . . ?
C4 C5 C6 C1 -2.1(5) . . . . ?
N1 N2 C7 C8 178.2(3) . . . . ?
N1 N2 C7 C12 -1.7(4) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
N2 C7 C8 C9 -180.0(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 O4 -179.7(3) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
O4 C10 C11 C12 -179.9(3) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C11 C12 C7 -0.8(5) . . . . ?
C8 C7 C12 C11 0.4(5) . . . . ?
N2 C7 C12 C11 -179.7(3) . . . . ?
C17 N3 C13 C14 1.1(4) . . . . ?
Ag1 N3 C13 C14 -173.0(2) . . . . ?
N3 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 C18 179.8(3) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C18 C15 C16 C17 -179.2(3) . . . . ?
C13 N3 C17 C16 -0.4(4) . . . . ?
Ag1 N3 C17 C16 173.6(2) . . . . ?
C15 C16 C17 N3 -0.6(5) . . . . ?
N5 N4 C18 C15 -178.3(2) . . . . ?
N5 N4 C18 C19 4.0(4) . . . . ?
C14 C15 C18 N4 15.9(4) . . . . ?
C16 C15 C18 N4 -163.9(3) . . . . ?
C14 C15 C18 C19 -166.3(3) . . . . ?
C16 C15 C18 C19 13.9(4) . . . . ?
N4 N5 C20 C22 -178.5(2) . . . . ?
N4 N5 C20 C21 3.1(4) . . . . ?
N5 C20 C22 C23 -158.3(3) . . . . ?
C21 C20 C22 C23 20.2(4) . . . . ?
N5 C20 C22 C26 20.3(4) . . . . ?
C21 C20 C22 C26 -161.2(3) . . . . ?
C26 C22 C23 C24 0.1(4) . . . . ?
C20 C22 C23 C24 178.8(3) . . . . ?
C25 N6 C24 C23 -0.2(4) . . . . ?
Ag1 N6 C24 C23 -177.3(2) 1_546 . . . ?
C22 C23 C24 N6 0.1(4) . . . . ?
C24 N6 C25 C26 0.1(4) . . . . ?
Ag1 N6 C25 C26 177.2(2) 1_546 . . . ?
N6 C25 C26 C22 0.1(4) . . . . ?
C23 C22 C26 C25 -0.3(4) . . . . ?
C20 C22 C26 C25 -178.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.093

#===END

####################################################################### 
# 
# 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_claire1twin_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1517181'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H19 Ag N6 O3'
_chemical_formula_weight         559.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1538(5)
_cell_length_b                   12.9587(15)
_cell_length_c                   13.2859(14)
_cell_angle_alpha                67.835(10)
_cell_angle_beta                 82.451(7)
_cell_angle_gamma                76.606(8)
_cell_volume                     1108.29(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3684
_cell_measurement_theta_min      4.1596
_cell_measurement_theta_max      72.7282




_exptl_crystal_description       bar
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    7.653
_exptl_absorpt_correction_T_min  0.82796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
Processed as twinned by a 180 degree rotation about 100 to give
an hklf5 formatted reflection file.

Twin ratio refined to 0.459:0.541.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10036
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         69.96
_reflns_number_total             10038
_reflns_number_gt                8612
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  SHELXL

_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 > 2σ(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., Twin
;

_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)+(0.1448P)²+16.6127P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10038
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.1044
_refine_ls_wR_factor_ref         0.2934
_refine_ls_wR_factor_gt          0.2873
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Ag1 Ag 0.71807(10) 0.04551(5) 0.40408(5) 0.0340(2) Uani 1 1 d . . .
O1 O 0.6907(8) -0.0873(5) 0.5821(4) 0.0335(13) Uani 1 1 d . . .
O2 O 0.8235(9) 0.0245(5) 0.6306(5) 0.0403(15) Uani 1 1 d . . .
O3 O 0.9133(9) -0.0337(5) 0.8229(5) 0.0358(14) Uani 1 1 d . . .
H3 H 0.8820 0.0107 0.7600 0.054 Uiso 1 1 calc R . .
N1 N 0.7638(9) -0.4596(6) 0.9132(5) 0.0279(15) Uani 1 1 d . . .
N2 N 0.7613(10) -0.4896(6) 0.8341(5) 0.0292(15) Uani 1 1 d . . .
N3 N 0.6844(10) -0.0897(5) 0.3425(6) 0.0284(15) Uani 1 1 d . . .
N4 N 0.5093(10) -0.4526(6) 0.4524(6) 0.0307(15) Uani 1 1 d . . .
N5 N 0.7689(9) 0.2198(5) 0.3540(5) 0.0239(14) Uani 1 1 d . . .
N6 N 0.9716(9) 0.4931(5) 0.4538(5) 0.0249(14) Uani 1 1 d . . .
C1 C 0.7643(11) -0.0661(7) 0.6487(7) 0.0302(18) Uani 1 1 d . . .
C2 C 0.7935(11) -0.1574(7) 0.7610(6) 0.0231(16) Uani 1 1 d . . .
C3 C 0.8662(11) -0.1315(7) 0.8427(6) 0.0262(17) Uani 1 1 d . . .
C4 C 0.8902(11) -0.2157(7) 0.9451(6) 0.0279(17) Uani 1 1 d . . .
H4 H 0.9354 -0.2005 1.0012 0.033 Uiso 1 1 calc R . .
C5 C 0.8502(12) -0.3189(7) 0.9663(6) 0.0308(18) Uani 1 1 d . . .
H5 H 0.8660 -0.3744 1.0375 0.037 Uiso 1 1 calc R . .
C6 C 0.7851(11) -0.3467(7) 0.8847(6) 0.0265(17) Uani 1 1 d . . .
C7 C 0.7560(11) -0.2629(6) 0.7826(6) 0.0227(15) Uani 1 1 d . . .
H7 H 0.7097 -0.2787 0.7272 0.027 Uiso 1 1 calc R . .
C8 C 0.7401(11) -0.6031(7) 0.8658(6) 0.0277(17) Uani 1 1 d . . .
C9 C 0.8233(12) -0.6600(7) 0.7971(6) 0.0307(18) Uani 1 1 d . . .
H9 H 0.8800 -0.6203 0.7287 0.037 Uiso 1 1 calc R . .
C10 C 0.8251(12) -0.7765(7) 0.8275(7) 0.0315(18) Uani 1 1 d . . .
H10 H 0.8910 -0.8170 0.7825 0.038 Uiso 1 1 calc R . .
C11 C 0.7305(12) -0.8312(7) 0.9230(7) 0.0317(18) Uani 1 1 d . . .
H11 H 0.7309 -0.9099 0.9439 0.038 Uiso 1 1 calc R . .
C12 C 0.6340(12) -0.7725(7) 0.9894(7) 0.0292(18) Uani 1 1 d . . .
H12 H 0.5633 -0.8096 1.0535 0.035 Uiso 1 1 calc R . .
C13 C 0.6425(12) -0.6595(7) 0.9609(6) 0.0296(18) Uani 1 1 d . . .
H13 H 0.5805 -0.6196 1.0072 0.035 Uiso 1 1 calc R . .
C14 C 0.6379(12) -0.1864(7) 0.4162(7) 0.0322(18) Uani 1 1 d . . .
H14 H 0.6334 -0.1973 0.4913 0.039 Uiso 1 1 calc R . .
C15 C 0.5959(12) -0.2713(7) 0.3868(7) 0.0297(18) Uani 1 1 d . . .
C16 C 0.5986(11) -0.2529(7) 0.2753(7) 0.0327(19) Uani 1 1 d . . .
H16 H 0.5684 -0.3077 0.2519 0.039 Uiso 1 1 calc R . .
C17 C 0.6452(13) -0.1551(8) 0.2020(8) 0.041(2) Uani 1 1 d . . .
H17 H 0.6486 -0.1409 0.1263 0.049 Uiso 1 1 calc R . .
C18 C 0.6875(12) -0.0767(7) 0.2379(7) 0.0335(19) Uani 1 1 d . . .
H18 H 0.7208 -0.0094 0.1849 0.040 Uiso 1 1 calc R . .
C19 C 0.5601(11) -0.3759(7) 0.4742(7) 0.0293(18) Uani 1 1 d . . .
H19 H 0.5749 -0.3865 0.5477 0.035 Uiso 1 1 calc R . .
C20 C 0.8412(11) 0.2530(7) 0.4221(6) 0.0265(17) Uani 1 1 d . . .
H20 H 0.8744 0.1990 0.4922 0.032 Uiso 1 1 calc R . .
C21 C 0.8698(10) 0.3638(6) 0.3945(6) 0.0221(16) Uani 1 1 d . . .
C22 C 0.8276(11) 0.4407(7) 0.2902(6) 0.0263(16) Uani 1 1 d . . .
H22 H 0.8467 0.5164 0.2681 0.032 Uiso 1 1 calc R . .
C23 C 0.7577(12) 0.4054(7) 0.2195(6) 0.0318(18) Uani 1 1 d . . .
H23 H 0.7275 0.4564 0.1478 0.038 Uiso 1 1 calc R . .
C24 C 0.7324(11) 0.2948(7) 0.2545(6) 0.0264(16) Uani 1 1 d . . .
H24 H 0.6862 0.2709 0.2047 0.032 Uiso 1 1 calc R . .
C25 C 0.9419(10) 0.3936(6) 0.4753(6) 0.0232(16) Uani 1 1 d . . .
H25 H 0.9674 0.3377 0.5456 0.028 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N5 2.205(6) . ?
Ag1 N3 2.264(6) . ?
Ag1 O1 2.358(5) . ?
O1 C1 1.228(10) . ?
O2 C1 1.267(9) . ?
O3 C3 1.309(9) . ?
O3 H3 0.8400 . ?
N1 N2 1.253(9) . ?
N1 C6 1.405(10) . ?
N2 C8 1.409(10) . ?
N3 C18 1.333(11) . ?
N3 C14 1.350(10) . ?
N4 C19 1.271(10) . ?
N4 N4 1.409(14) 2_646 ?
N5 C24 1.328(10) . ?
N5 C20 1.338(10) . ?
N6 C25 1.273(10) . ?
N6 N6 1.427(12) 2_766 ?
C1 C2 1.517(11) . ?
C2 C7 1.370(10) . ?
C2 C3 1.438(10) . ?
C3 C4 1.387(11) . ?
C4 C5 1.349(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.424(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(11) . ?
C8 C13 1.388(11) . ?
C9 C10 1.405(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.401(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(12) . ?
C15 C19 1.465(11) . ?
C16 C17 1.358(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.399(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(11) . ?
C21 C25 1.455(10) . ?
C22 C23 1.377(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?

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
N5 Ag1 N3 144.2(2) . . ?
N5 Ag1 O1 128.0(2) . . ?
N3 Ag1 O1 87.7(2) . . ?
C1 O1 Ag1 112.5(5) . . ?
C3 O3 H3 109.5 . . ?
N2 N1 C6 114.7(6) . . ?
N1 N2 C8 113.2(6) . . ?
C18 N3 C14 117.0(7) . . ?
C18 N3 Ag1 124.9(5) . . ?
C14 N3 Ag1 117.7(5) . . ?
C19 N4 N4 111.1(8) . 2_646 ?
C24 N5 C20 117.7(6) . . ?
C24 N5 Ag1 121.1(5) . . ?
C20 N5 Ag1 121.1(5) . . ?
C25 N6 N6 112.4(8) . 2_766 ?
O1 C1 O2 125.4(8) . . ?
O1 C1 C2 117.5(7) . . ?
O2 C1 C2 117.1(7) . . ?
C7 C2 C3 121.0(7) . . ?
C7 C2 C1 120.5(7) . . ?
C3 C2 C1 118.5(7) . . ?
O3 C3 C4 119.9(7) . . ?
O3 C3 C2 122.4(7) . . ?
C4 C3 C2 117.7(7) . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.7(8) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 N1 125.0(7) . . ?
C7 C6 C5 118.1(7) . . ?
N1 C6 C5 116.8(7) . . ?
C2 C7 C6 120.5(7) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C13 119.2(8) . . ?
C9 C8 N2 116.8(7) . . ?
C13 C8 N2 124.0(7) . . ?
C8 C9 C10 120.5(8) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.2(8) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.7(8) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C8 121.1(8) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
N3 C14 C15 122.8(8) . . ?
N3 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 118.1(7) . . ?
C14 C15 C19 117.9(7) . . ?
C16 C15 C19 124.0(7) . . ?
C17 C16 C15 118.5(8) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 119.8(8) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N3 C18 C17 123.9(8) . . ?
N3 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N4 C19 C15 120.5(8) . . ?
N4 C19 H19 119.8 . . ?
C15 C19 H19 119.8 . . ?
N5 C20 C21 122.8(7) . . ?
N5 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C22 C21 C20 118.0(7) . . ?
C22 C21 C25 123.0(7) . . ?
C20 C21 C25 119.1(7) . . ?
C23 C22 C21 119.0(7) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 118.8(7) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N5 C24 C23 123.7(7) . . ?
N5 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N6 C25 C21 121.4(7) . . ?
N6 C25 H25 119.3 . . ?
C21 C25 H25 119.3 . . ?

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
N5 Ag1 O1 C1 -21.0(7) . . . . ?
N3 Ag1 O1 C1 156.7(6) . . . . ?
C6 N1 N2 C8 179.9(7) . . . . ?
N5 Ag1 N3 C18 -2.3(9) . . . . ?
O1 Ag1 N3 C18 -179.1(7) . . . . ?
N5 Ag1 N3 C14 -175.0(5) . . . . ?
O1 Ag1 N3 C14 8.1(6) . . . . ?
N3 Ag1 N5 C24 21.6(8) . . . . ?
O1 Ag1 N5 C24 -162.4(5) . . . . ?
N3 Ag1 N5 C20 -157.1(5) . . . . ?
O1 Ag1 N5 C20 18.9(7) . . . . ?
Ag1 O1 C1 O2 10.2(11) . . . . ?
Ag1 O1 C1 C2 -167.6(5) . . . . ?
O1 C1 C2 C7 6.3(12) . . . . ?
O2 C1 C2 C7 -171.7(7) . . . . ?
O1 C1 C2 C3 -175.4(7) . . . . ?
O2 C1 C2 C3 6.6(11) . . . . ?
C7 C2 C3 O3 176.2(7) . . . . ?
C1 C2 C3 O3 -2.1(12) . . . . ?
C7 C2 C3 C4 -2.3(12) . . . . ?
C1 C2 C3 C4 179.4(7) . . . . ?
O3 C3 C4 C5 -177.2(8) . . . . ?
C2 C3 C4 C5 1.3(12) . . . . ?
C3 C4 C5 C6 1.0(13) . . . . ?
N2 N1 C6 C7 16.6(11) . . . . ?
N2 N1 C6 C5 -160.3(7) . . . . ?
C4 C5 C6 C7 -2.5(12) . . . . ?
C4 C5 C6 N1 174.7(7) . . . . ?
C3 C2 C7 C6 0.9(12) . . . . ?
C1 C2 C7 C6 179.1(7) . . . . ?
N1 C6 C7 C2 -175.4(7) . . . . ?
C5 C6 C7 C2 1.5(12) . . . . ?
N1 N2 C8 C9 -149.9(7) . . . . ?
N1 N2 C8 C13 29.7(11) . . . . ?
C13 C8 C9 C10 -5.8(12) . . . . ?
N2 C8 C9 C10 173.8(7) . . . . ?
C8 C9 C10 C11 4.7(12) . . . . ?
C9 C10 C11 C12 -0.1(12) . . . . ?
C10 C11 C12 C13 -3.2(12) . . . . ?
C11 C12 C13 C8 2.1(12) . . . . ?
C9 C8 C13 C12 2.4(12) . . . . ?
N2 C8 C13 C12 -177.2(7) . . . . ?
C18 N3 C14 C15 0.6(12) . . . . ?
Ag1 N3 C14 C15 173.9(6) . . . . ?
N3 C14 C15 C16 -1.5(13) . . . . ?
N3 C14 C15 C19 175.9(7) . . . . ?
C14 C15 C16 C17 1.3(12) . . . . ?
C19 C15 C16 C17 -176.0(8) . . . . ?
C15 C16 C17 C18 -0.3(13) . . . . ?
C14 N3 C18 C17 0.4(12) . . . . ?
Ag1 N3 C18 C17 -172.3(7) . . . . ?
C16 C17 C18 N3 -0.6(14) . . . . ?
N4 N4 C19 C15 177.5(8) 2_646 . . . ?
C14 C15 C19 N4 175.5(8) . . . . ?
C16 C15 C19 N4 -7.3(13) . . . . ?
C24 N5 C20 C21 3.3(11) . . . . ?
Ag1 N5 C20 C21 -177.9(5) . . . . ?
N5 C20 C21 C22 -2.5(11) . . . . ?
N5 C20 C21 C25 177.6(7) . . . . ?
C20 C21 C22 C23 0.8(11) . . . . ?
C25 C21 C22 C23 -179.2(7) . . . . ?
C21 C22 C23 C24 -0.2(12) . . . . ?
C20 N5 C24 C23 -2.6(12) . . . . ?
Ag1 N5 C24 C23 178.6(6) . . . . ?
C22 C23 C24 N5 1.1(13) . . . . ?
N6 N6 C25 C21 175.7(7) 2_766 . . . ?
C22 C21 C25 N6 -0.5(12) . . . . ?
C20 C21 C25 N6 179.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        69.96
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.063
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.242
####################################################################### 
# 
# 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_2016ncs0040ya
_database_code_depnum_ccdc_archive 'CCDC 1517176'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.64 H21.14 Ag Cl2.72 N5.14 O2'
_chemical_formula_weight         649.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'

_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                   6.81160(10)
_cell_length_b                   13.5608(2)
_cell_length_c                   28.7557(6)
_cell_angle_alpha                95.438(2)
_cell_angle_beta                 95.833(2)
_cell_angle_gamma                96.716(2)
_cell_volume                     2608.96(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21115
_cell_measurement_theta_min      2.2310
_cell_measurement_theta_max      29.7620


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             1305
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.91259
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images
;

_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31146
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             11757
_reflns_number_gt                10506
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+2.1725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11757
_refine_ls_number_parameters     711
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_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 0.13903(2) 0.47036(2) 0.96398(2) 0.01637(4) Uani 1 1 d . . . . .
Ag2 Ag 0.68848(2) -0.01166(2) 0.53021(2) 0.01886(4) Uani 1 1 d . . . . .
Cl1 Cl 0.42087(7) 0.49275(3) 0.86599(2) 0.01840(9) Uani 1 1 d . . . . .
Cl2 Cl 0.18911(9) 0.69747(4) 0.72187(2) 0.02788(12) Uani 1 1 d . . . . .
Cl3 Cl 1.08752(8) 0.03240(4) 0.65643(2) 0.02846(12) Uani 1 1 d . . . . .
Cl4 Cl 0.98702(7) 0.36422(3) 0.76783(2) 0.01835(9) Uani 1 1 d . . . . .
Cl5 Cl 0.76001(10) 0.78926(5) 0.75612(3) 0.0246(2) Uani 0.725(2) 1 d . . P A 1
Cl6 Cl 0.78376(19) 1.00661(10) 0.76568(5) 0.0354(3) Uani 0.725(2) 1 d . . P A 1
O1 O -0.0057(2) 0.53630(10) 0.89110(5) 0.0222(3) Uani 1 1 d . . . . .
O2 O -0.1417(2) 0.62007(10) 0.94754(5) 0.0217(3) Uani 1 1 d . . . . .
O3 O 0.6687(2) 0.09008(10) 0.60590(5) 0.0260(3) Uani 1 1 d . . . . .
O4 O 0.4182(2) 0.13022(10) 0.55800(5) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.0227(2) 0.31692(10) 0.93428(5) 0.0130(3) Uani 1 1 d . . . . .
N2 N -0.2601(2) -0.01349(11) 0.95301(6) 0.0152(3) Uani 1 1 d . . . . .
N3 N -0.3091(2) -0.07722(11) 0.98715(5) 0.0145(3) Uani 1 1 d . . . . .
N4 N -0.6590(2) -0.39979(11) 0.99811(5) 0.0141(3) Uani 1 1 d . . . . .
N5 N 0.1700(2) 0.62834(11) 0.81918(6) 0.0152(3) Uani 1 1 d D . . . .
H1N H 0.123(3) 0.5872(13) 0.8381(6) 0.018 Uiso 1 1 d D U . . .
N6 N 0.8604(2) 0.10114(11) 0.49566(6) 0.0159(3) Uani 1 1 d . . . . .
N7 N 1.2086(2) 0.43119(11) 0.50855(5) 0.0154(3) Uani 1 1 d . . . . .
N8 N 1.2916(2) 0.51090(11) 0.54259(5) 0.0157(3) Uani 1 1 d . . . . .
N9 N 1.5877(2) 0.85098(11) 0.56042(5) 0.0144(3) Uani 1 1 d . . . . .
N10 N 0.8968(2) 0.21424(11) 0.67926(6) 0.0162(3) Uani 1 1 d D . . . .
H2N H 0.844(3) 0.1617(11) 0.6606(6) 0.019 Uiso 1 1 d D U . . .
C1 C -0.0223(3) 0.24184(12) 0.96033(6) 0.0119(3) Uani 1 1 d . . . . .
H1 H 0.0047 0.2542 0.9936 0.014 Uiso 1 1 calc R U . . .
C2 C -0.1068(3) 0.14683(12) 0.94051(6) 0.0126(3) Uani 1 1 d . . . . .
C3 C -0.1377(3) 0.12821(13) 0.89152(6) 0.0152(4) Uani 1 1 d . . . . .
H3 H -0.1915 0.0636 0.8769 0.018 Uiso 1 1 calc R U . . .
C4 C -0.0891(3) 0.20474(14) 0.86466(7) 0.0178(4) Uani 1 1 d . . . . .
H4 H -0.1074 0.1936 0.8313 0.021 Uiso 1 1 calc R U . . .
C5 C -0.0126(3) 0.29862(13) 0.88748(7) 0.0156(4) Uani 1 1 d . . . . .
H5 H 0.0156 0.3519 0.8690 0.019 Uiso 1 1 calc R U . . .
C6 C -0.1659(3) 0.07074(12) 0.97109(6) 0.0129(3) Uani 1 1 d . . . . .
H6 H -0.1343 0.0839 1.0042 0.016 Uiso 1 1 calc R U . . .
C7 C -0.4174(3) -0.15708(13) 0.96822(6) 0.0143(4) Uani 1 1 d . . . . .
H7 H -0.4536 -0.1659 0.9352 0.017 Uiso 1 1 calc R U . . .
C8 C -0.4865(3) -0.23493(12) 0.99675(6) 0.0124(3) Uani 1 1 d . . . . .
C9 C -0.5933(3) -0.32408(13) 0.97466(7) 0.0140(4) Uani 1 1 d . . . . .
H9 H -0.6206 -0.3314 0.9414 0.017 Uiso 1 1 calc R U . . .
C10 C -0.6181(3) -0.38914(13) 1.04506(7) 0.0147(4) Uani 1 1 d . . . . .
H10 H -0.6615 -0.4430 1.0620 0.018 Uiso 1 1 calc R U . . .
C11 C -0.5148(3) -0.30260(13) 1.06999(7) 0.0151(4) Uani 1 1 d . . . . .
H11 H -0.4899 -0.2972 1.1033 0.018 Uiso 1 1 calc R U . . .
C12 C -0.4489(3) -0.22465(13) 1.04566(6) 0.0140(4) Uani 1 1 d . . . . .
H12 H -0.3787 -0.1647 1.0620 0.017 Uiso 1 1 calc R U . . .
C13 C -0.0945(3) 0.60742(13) 0.90690(7) 0.0156(4) Uani 1 1 d . . . . .
C14 C -0.1431(3) 0.68327(13) 0.87229(7) 0.0159(4) Uani 1 1 d . . . . .
H14A H -0.1967 0.6468 0.8413 0.019 Uiso 1 1 calc R U . . .
H14B H -0.2479 0.7210 0.8837 0.019 Uiso 1 1 calc R U . . .
C15 C 0.0361(3) 0.75619(13) 0.86627(6) 0.0144(4) Uani 1 1 d . . . . .
C16 C 0.1861(3) 0.72818(13) 0.83917(6) 0.0134(3) Uani 1 1 d . . . . .
C17 C 0.3443(3) 0.79949(14) 0.83296(7) 0.0166(4) Uani 1 1 d . . . . .
H17 H 0.4451 0.7807 0.8146 0.020 Uiso 1 1 calc R U . . .
C18 C 0.3558(3) 0.89735(14) 0.85326(7) 0.0207(4) Uani 1 1 d . . . . .
H18 H 0.4630 0.9453 0.8483 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2120(3) 0.92528(14) 0.88058(7) 0.0228(4) Uani 1 1 d . . . . .
H19 H 0.2210 0.9919 0.8950 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0537(3) 0.85493(14) 0.88685(7) 0.0195(4) Uani 1 1 d . . . . .
H20 H -0.0451 0.8745 0.9056 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3132(3) 0.59237(13) 0.79264(6) 0.0144(4) Uani 1 1 d . . . . .
C22 C 0.4361(3) 0.52457(13) 0.80921(6) 0.0151(4) Uani 1 1 d . . . . .
C23 C 0.5701(3) 0.48156(14) 0.78311(7) 0.0194(4) Uani 1 1 d . . . . .
H23 H 0.6476 0.4345 0.7957 0.023 Uiso 1 1 calc R U . . .
C24 C 0.5895(3) 0.50811(15) 0.73850(7) 0.0230(4) Uani 1 1 d . . . . .
H24 H 0.6816 0.4799 0.7202 0.028 Uiso 1 1 calc R U . . .
C25 C 0.4736(3) 0.57612(15) 0.72064(7) 0.0231(4) Uani 1 1 d . . . . .
H25 H 0.4874 0.5953 0.6901 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3377(3) 0.61636(14) 0.74709(7) 0.0187(4) Uani 1 1 d . . . . .
C27 C 0.9496(3) 0.18681(13) 0.52004(7) 0.0157(4) Uani 1 1 d . . . . .
H27 H 0.9588 0.1925 0.5534 0.019 Uiso 1 1 calc R U . . .
C28 C 1.0293(3) 0.26774(13) 0.49845(6) 0.0138(4) Uani 1 1 d . . . . .
C29 C 1.0129(3) 0.25921(13) 0.44951(7) 0.0163(4) Uani 1 1 d . . . . .
H29 H 1.0621 0.3136 0.4336 0.020 Uiso 1 1 calc R U . . .
C30 C 0.9241(3) 0.17046(14) 0.42440(7) 0.0173(4) Uani 1 1 d . . . . .
H30 H 0.9138 0.1626 0.3910 0.021 Uiso 1 1 calc R U . . .
C31 C 0.8505(3) 0.09327(13) 0.44855(7) 0.0173(4) Uani 1 1 d . . . . .
H31 H 0.7905 0.0323 0.4311 0.021 Uiso 1 1 calc R U . . .
C32 C 1.1249(3) 0.35833(13) 0.52755(7) 0.0147(4) Uani 1 1 d . . . . .
H32 H 1.1248 0.3630 0.5607 0.018 Uiso 1 1 calc R U . . .
C33 C 1.3583(3) 0.58788(13) 0.52388(6) 0.0141(4) Uani 1 1 d . . . . .
H33 H 1.3501 0.5864 0.4906 0.017 Uiso 1 1 calc R U . . .
C34 C 1.4477(3) 0.67869(13) 0.55399(6) 0.0140(4) Uani 1 1 d . . . . .
C35 C 1.5133(3) 0.76458(12) 0.53430(6) 0.0127(3) Uani 1 1 d . . . . .
H35 H 1.5053 0.7622 0.5010 0.015 Uiso 1 1 calc R U . . .
C36 C 1.6002(3) 0.85372(14) 0.60731(7) 0.0184(4) Uani 1 1 d . . . . .
H36 H 1.6513 0.9148 0.6259 0.022 Uiso 1 1 calc R U . . .
C37 C 1.5417(3) 0.77127(14) 0.62984(7) 0.0224(4) Uani 1 1 d . . . . .
H37 H 1.5548 0.7753 0.6632 0.027 Uiso 1 1 calc R U . . .
C38 C 1.4639(3) 0.68273(14) 0.60284(7) 0.0203(4) Uani 1 1 d . . . . .
H38 H 1.4219 0.6252 0.6175 0.024 Uiso 1 1 calc R U . . .
C39 C 0.5310(3) 0.14219(13) 0.59560(7) 0.0187(4) Uani 1 1 d . . . . .
C40 C 0.5094(3) 0.22837(14) 0.63269(7) 0.0180(4) Uani 1 1 d . . . . .
H40A H 0.3827 0.2552 0.6245 0.022 Uiso 1 1 calc R U . . .
H40B H 0.5049 0.2029 0.6638 0.022 Uiso 1 1 calc R U . . .
C41 C 0.6812(3) 0.31136(13) 0.63552(6) 0.0158(4) Uani 1 1 d . . . . .
C42 C 0.8699(3) 0.30330(13) 0.65901(6) 0.0147(4) Uani 1 1 d . . . . .
C43 C 1.0243(3) 0.38173(14) 0.66095(7) 0.0171(4) Uani 1 1 d . . . . .
H43 H 1.1517 0.3763 0.6766 0.021 Uiso 1 1 calc R U . . .
C44 C 0.9921(3) 0.46758(14) 0.64010(7) 0.0217(4) Uani 1 1 d . . . . .
H44 H 1.0972 0.5209 0.6420 0.026 Uiso 1 1 calc R U . . .
C45 C 0.8082(3) 0.47604(14) 0.61661(7) 0.0232(4) Uani 1 1 d . . . . .
H45 H 0.7870 0.5346 0.6021 0.028 Uiso 1 1 calc R U . . .
C46 C 0.6551(3) 0.39809(14) 0.61450(7) 0.0203(4) Uani 1 1 d . . . . .
H46 H 0.5291 0.4040 0.5983 0.024 Uiso 1 1 calc R U . . .
C47 C 1.0554(3) 0.20173(13) 0.71146(6) 0.0149(4) Uani 1 1 d . . . . .
C48 C 1.1581(3) 0.11795(14) 0.70610(7) 0.0192(4) Uani 1 1 d . . . . .
C49 C 1.3111(3) 0.09908(15) 0.73820(8) 0.0244(4) Uani 1 1 d . . . . .
H49 H 1.3740 0.0407 0.7331 0.029 Uiso 1 1 calc R U . . .
C50 C 1.3713(3) 0.16606(16) 0.77778(8) 0.0250(4) Uani 1 1 d . . . . .
H50 H 1.4786 0.1551 0.7997 0.030 Uiso 1 1 calc R U . . .
C51 C 1.2735(3) 0.24948(14) 0.78524(7) 0.0207(4) Uani 1 1 d . . . . .
H51 H 1.3138 0.2959 0.8124 0.025 Uiso 1 1 calc R U . . .
C52 C 1.1173(3) 0.26508(13) 0.75316(6) 0.0156(4) Uani 1 1 d . . . . .
C53 C 0.9204(8) 0.9038(3) 0.7657(2) 0.0270(11) Uani 0.725(2) 1 d . . P A 1
H53A H 1.0035 0.9074 0.7963 0.032 Uiso 0.725(2) 1 calc R U P A 1
H53B H 1.0101 0.9068 0.7407 0.032 Uiso 0.725(2) 1 calc R U P A 1
C54 C 0.8068(14) 0.9509(10) 0.7699(3) 0.032(2) Uani 0.275(2) 1 d . U P A 2
N11 N 0.7188(17) 1.0109(9) 0.7800(4) 0.043(3) Uani 0.275(2) 1 d . U P A 2
C55 C 0.909(3) 0.8689(11) 0.7566(6) 0.044(4) Uani 0.275(2) 1 d . U P A 2
H55A H 1.0349 0.8736 0.7770 0.066 Uiso 0.275(2) 1 calc R U P A 2
H55B H 0.9360 0.8703 0.7239 0.066 Uiso 0.275(2) 1 calc R U P A 2
H55C H 0.8266 0.8063 0.7599 0.066 Uiso 0.275(2) 1 calc R U P A 2


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

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 2.1881(15) 1_665 ?
Ag1 N1 2.1970(14) . ?
Ag1 O1 2.5109(14) . ?
Ag1 Ag1 3.0597(3) 2_567 ?
Ag2 N6 2.1918(16) . ?
Ag2 N9 2.1964(15) 1_445 ?
Ag2 O3 2.4887(14) . ?
Ag2 Ag2 3.0164(3) 2_656 ?
Cl1 C22 1.7377(19) . ?
Cl2 C26 1.7386(19) . ?
Cl3 C48 1.741(2) . ?
Cl4 C52 1.7380(18) . ?
Cl5 C53 1.773(5) . ?
Cl6 C53 1.765(5) . ?
O1 C13 1.270(2) . ?
O2 C13 1.245(2) . ?
O3 C39 1.267(2) . ?
O4 C39 1.247(2) . ?
N1 C5 1.337(2) . ?
N1 C1 1.345(2) . ?
N2 C6 1.279(2) . ?
N2 N3 1.408(2) . ?
N3 C7 1.278(2) . ?
N4 C9 1.340(2) . ?
N4 C10 1.341(2) . ?
N4 Ag1 2.1881(15) 1_445 ?
N5 C21 1.401(2) . ?
N5 C16 1.407(2) . ?
N5 H1N 0.872(9) . ?
N6 C31 1.343(2) . ?
N6 C27 1.343(2) . ?
N7 C32 1.278(2) . ?
N7 N8 1.411(2) . ?
N8 C33 1.277(2) . ?
N9 C36 1.339(2) . ?
N9 C35 1.346(2) . ?
N9 Ag2 2.1964(15) 1_665 ?
N10 C47 1.387(2) . ?
N10 C42 1.412(2) . ?
N10 H2N 0.868(9) . ?
C1 C2 1.392(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(3) . ?
C2 C6 1.465(2) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.461(2) . ?
C7 H7 0.9500 . ?
C8 C12 1.394(3) . ?
C8 C9 1.396(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.538(3) . ?
C14 C15 1.513(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.398(2) . ?
C15 C16 1.412(3) . ?
C16 C17 1.399(3) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.398(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C27 C28 1.394(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(3) . ?
C28 C32 1.463(2) . ?
C29 C30 1.383(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.467(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(2) . ?
C34 C38 1.393(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.536(3) . ?
C40 C41 1.516(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.394(3) . ?
C41 C42 1.411(3) . ?
C42 C43 1.398(3) . ?
C43 C44 1.389(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.404(3) . ?
C47 C48 1.406(3) . ?
C48 C49 1.384(3) . ?
C49 C50 1.382(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(3) . ?
C51 H51 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N11 1.100(16) . ?
C54 C55 1.422(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

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 N1 161.53(6) 1_665 . ?
N4 Ag1 O1 101.77(5) 1_665 . ?
N1 Ag1 O1 90.43(5) . . ?
N4 Ag1 Ag1 85.01(4) 1_665 2_567 ?
N1 Ag1 Ag1 106.00(4) . 2_567 ?
O1 Ag1 Ag1 102.61(3) . 2_567 ?
N6 Ag2 N9 163.36(6) . 1_445 ?
N6 Ag2 O3 98.78(5) . . ?
N9 Ag2 O3 90.74(5) 1_445 . ?
N6 Ag2 Ag2 91.32(4) . 2_656 ?
N9 Ag2 Ag2 99.52(4) 1_445 2_656 ?
O3 Ag2 Ag2 104.45(3) . 2_656 ?
C13 O1 Ag1 103.62(12) . . ?
C39 O3 Ag2 103.12(12) . . ?
C5 N1 C1 118.39(15) . . ?
C5 N1 Ag1 117.59(12) . . ?
C1 N1 Ag1 123.96(12) . . ?
C6 N2 N3 112.58(15) . . ?
C7 N3 N2 110.91(15) . . ?
C9 N4 C10 117.98(15) . . ?
C9 N4 Ag1 122.42(12) . 1_445 ?
C10 N4 Ag1 119.09(12) . 1_445 ?
C21 N5 C16 122.68(16) . . ?
C21 N5 H1N 114.3(14) . . ?
C16 N5 H1N 111.3(14) . . ?
C31 N6 C27 118.23(16) . . ?
C31 N6 Ag2 119.98(12) . . ?
C27 N6 Ag2 120.87(13) . . ?
C32 N7 N8 111.36(15) . . ?
C33 N8 N7 112.03(15) . . ?
C36 N9 C35 118.40(16) . . ?
C36 N9 Ag2 118.13(12) . 1_665 ?
C35 N9 Ag2 123.47(12) . 1_665 ?
C47 N10 C42 125.31(15) . . ?
C47 N10 H2N 116.5(14) . . ?
C42 N10 H2N 111.8(14) . . ?
N1 C1 C2 122.61(16) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.24(16) . . ?
C1 C2 C6 119.68(16) . . ?
C3 C2 C6 122.05(16) . . ?
C4 C3 C2 119.25(16) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 118.63(17) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.80(17) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C2 119.72(17) . . ?
N2 C6 H6 120.1 . . ?
C2 C6 H6 120.1 . . ?
N3 C7 C8 120.88(17) . . ?
N3 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C12 C8 C9 117.89(16) . . ?
C12 C8 C7 122.71(16) . . ?
C9 C8 C7 119.39(16) . . ?
N4 C9 C8 123.20(17) . . ?
N4 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
N4 C10 C11 122.69(17) . . ?
N4 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 119.02(17) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C8 119.20(16) . . ?
C11 C12 H12 120.4 . . ?
C8 C12 H12 120.4 . . ?
O2 C13 O1 125.23(17) . . ?
O2 C13 C14 118.92(16) . . ?
O1 C13 C14 115.85(17) . . ?
C15 C14 C13 112.86(15) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C20 C15 C16 118.23(17) . . ?
C20 C15 C14 120.00(17) . . ?
C16 C15 C14 121.75(16) . . ?
C17 C16 N5 122.25(17) . . ?
C17 C16 C15 119.58(16) . . ?
N5 C16 C15 118.17(16) . . ?
C18 C17 C16 120.77(18) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.22(19) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.42(18) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C15 121.77(19) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C22 C21 C26 114.86(17) . . ?
C22 C21 N5 121.61(16) . . ?
C26 C21 N5 123.45(17) . . ?
C23 C22 C21 123.84(17) . . ?
C23 C22 Cl1 117.99(14) . . ?
C21 C22 Cl1 118.17(14) . . ?
C24 C23 C22 119.05(18) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.47(19) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.30(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 122.45(18) . . ?
C25 C26 Cl2 118.20(15) . . ?
C21 C26 Cl2 119.33(15) . . ?
N6 C27 C28 122.76(18) . . ?
N6 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 118.22(16) . . ?
C29 C28 C32 122.40(16) . . ?
C27 C28 C32 119.38(17) . . ?
C30 C29 C28 119.07(17) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 119.09(18) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N6 C31 C30 122.60(17) . . ?
N6 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
N7 C32 C28 120.29(17) . . ?
N7 C32 H32 119.9 . . ?
C28 C32 H32 119.9 . . ?
N8 C33 C34 119.65(17) . . ?
N8 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C38 118.02(16) . . ?
C35 C34 C33 120.51(17) . . ?
C38 C34 C33 121.44(16) . . ?
N9 C35 C34 122.72(17) . . ?
N9 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
N9 C36 C37 122.69(17) . . ?
N9 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C38 118.72(18) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C34 119.43(17) . . ?
C37 C38 H38 120.3 . . ?
C34 C38 H38 120.3 . . ?
O4 C39 O3 125.33(18) . . ?
O4 C39 C40 118.84(18) . . ?
O3 C39 C40 115.81(16) . . ?
C41 C40 C39 111.16(16) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C46 C41 C42 118.37(17) . . ?
C46 C41 C40 120.06(17) . . ?
C42 C41 C40 121.57(16) . . ?
C43 C42 C41 119.78(17) . . ?
C43 C42 N10 122.10(17) . . ?
C41 C42 N10 118.11(16) . . ?
C44 C43 C42 120.23(18) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.54(18) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.27(18) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C41 121.80(19) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
N10 C47 C52 124.13(16) . . ?
N10 C47 C48 121.23(17) . . ?
C52 C47 C48 114.46(17) . . ?
C49 C48 C47 123.80(18) . . ?
C49 C48 Cl3 118.02(15) . . ?
C47 C48 Cl3 118.18(15) . . ?
C50 C49 C48 119.31(18) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 119.42(19) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 120.03(18) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 122.90(17) . . ?
C51 C52 Cl4 117.20(14) . . ?
C47 C52 Cl4 119.80(14) . . ?
Cl6 C53 Cl5 111.2(3) . . ?
Cl6 C53 H53A 109.4 . . ?
Cl5 C53 H53A 109.4 . . ?
Cl6 C53 H53B 109.4 . . ?
Cl5 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
N11 C54 C55 176.3(15) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 N2 N3 C7 174.47(16) . . . . ?
C32 N7 N8 C33 -173.54(17) . . . . ?
C5 N1 C1 C2 -1.1(3) . . . . ?
Ag1 N1 C1 C2 176.07(13) . . . . ?
N1 C1 C2 C3 2.8(3) . . . . ?
N1 C1 C2 C6 -175.38(16) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C6 C2 C3 C4 176.33(17) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C1 N1 C5 C4 -1.7(3) . . . . ?
Ag1 N1 C5 C4 -179.02(14) . . . . ?
C3 C4 C5 N1 2.6(3) . . . . ?
N3 N2 C6 C2 -178.84(15) . . . . ?
C1 C2 C6 N2 173.55(17) . . . . ?
C3 C2 C6 N2 -4.6(3) . . . . ?
N2 N3 C7 C8 179.79(15) . . . . ?
N3 C7 C8 C12 3.7(3) . . . . ?
N3 C7 C8 C9 -175.69(17) . . . . ?
C10 N4 C9 C8 -0.6(3) . . . . ?
Ag1 N4 C9 C8 171.14(13) 1_445 . . . ?
C12 C8 C9 N4 -0.6(3) . . . . ?
C7 C8 C9 N4 178.85(17) . . . . ?
C9 N4 C10 C11 1.3(3) . . . . ?
Ag1 N4 C10 C11 -170.68(14) 1_445 . . . ?
N4 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C8 -0.4(3) . . . . ?
C9 C8 C12 C11 1.1(3) . . . . ?
C7 C8 C12 C11 -178.35(17) . . . . ?
Ag1 O1 C13 O2 -17.5(2) . . . . ?
Ag1 O1 C13 C14 161.73(12) . . . . ?
O2 C13 C14 C15 102.0(2) . . . . ?
O1 C13 C14 C15 -77.3(2) . . . . ?
C13 C14 C15 C20 -105.86(19) . . . . ?
C13 C14 C15 C16 75.8(2) . . . . ?
C21 N5 C16 C17 1.6(3) . . . . ?
C21 N5 C16 C15 -178.46(16) . . . . ?
C20 C15 C16 C17 -1.2(3) . . . . ?
C14 C15 C16 C17 177.18(16) . . . . ?
C20 C15 C16 N5 178.88(16) . . . . ?
C14 C15 C16 N5 -2.7(2) . . . . ?
N5 C16 C17 C18 -179.88(17) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C16 C15 C20 C19 1.0(3) . . . . ?
C14 C15 C20 C19 -177.36(18) . . . . ?
C16 N5 C21 C22 111.1(2) . . . . ?
C16 N5 C21 C26 -72.5(2) . . . . ?
C26 C21 C22 C23 -1.3(3) . . . . ?
N5 C21 C22 C23 175.38(18) . . . . ?
C26 C21 C22 Cl1 178.37(14) . . . . ?
N5 C21 C22 Cl1 -4.9(2) . . . . ?
C21 C22 C23 C24 1.7(3) . . . . ?
Cl1 C22 C23 C24 -177.94(16) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C21 1.2(3) . . . . ?
C24 C25 C26 Cl2 -177.39(16) . . . . ?
C22 C21 C26 C25 -0.2(3) . . . . ?
N5 C21 C26 C25 -176.79(19) . . . . ?
C22 C21 C26 Cl2 178.39(14) . . . . ?
N5 C21 C26 Cl2 1.8(3) . . . . ?
C31 N6 C27 C28 0.9(3) . . . . ?
Ag2 N6 C27 C28 -168.09(14) . . . . ?
N6 C27 C28 C29 0.8(3) . . . . ?
N6 C27 C28 C32 -179.75(16) . . . . ?
C27 C28 C29 C30 -1.9(3) . . . . ?
C32 C28 C29 C30 178.71(17) . . . . ?
C28 C29 C30 C31 1.3(3) . . . . ?
C27 N6 C31 C30 -1.5(3) . . . . ?
Ag2 N6 C31 C30 167.54(14) . . . . ?
C29 C30 C31 N6 0.5(3) . . . . ?
N8 N7 C32 C28 -179.92(15) . . . . ?
C29 C28 C32 N7 -4.5(3) . . . . ?
C27 C28 C32 N7 176.11(17) . . . . ?
N7 N8 C33 C34 179.15(15) . . . . ?
N8 C33 C34 C35 -177.19(17) . . . . ?
N8 C33 C34 C38 0.8(3) . . . . ?
C36 N9 C35 C34 0.5(3) . . . . ?
Ag2 N9 C35 C34 -179.13(13) 1_665 . . . ?
C38 C34 C35 N9 -1.2(3) . . . . ?
C33 C34 C35 N9 176.82(16) . . . . ?
C35 N9 C36 C37 0.7(3) . . . . ?
Ag2 N9 C36 C37 -179.64(16) 1_665 . . . ?
N9 C36 C37 C38 -1.1(3) . . . . ?
C36 C37 C38 C34 0.4(3) . . . . ?
C35 C34 C38 C37 0.7(3) . . . . ?
C33 C34 C38 C37 -177.32(19) . . . . ?
Ag2 O3 C39 O4 9.7(2) . . . . ?
Ag2 O3 C39 C40 -168.43(13) . . . . ?
O4 C39 C40 C41 -107.6(2) . . . . ?
O3 C39 C40 C41 70.7(2) . . . . ?
C39 C40 C41 C46 102.4(2) . . . . ?
C39 C40 C41 C42 -77.4(2) . . . . ?
C46 C41 C42 C43 0.4(3) . . . . ?
C40 C41 C42 C43 -179.78(17) . . . . ?
C46 C41 C42 N10 -178.49(17) . . . . ?
C40 C41 C42 N10 1.3(3) . . . . ?
C47 N10 C42 C43 15.4(3) . . . . ?
C47 N10 C42 C41 -165.70(17) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
N10 C42 C43 C44 179.25(17) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C44 C45 C46 C41 0.2(3) . . . . ?
C42 C41 C46 C45 -0.7(3) . . . . ?
C40 C41 C46 C45 179.51(18) . . . . ?
C42 N10 C47 C52 52.2(3) . . . . ?
C42 N10 C47 C48 -133.0(2) . . . . ?
N10 C47 C48 C49 -176.81(19) . . . . ?
C52 C47 C48 C49 -1.5(3) . . . . ?
N10 C47 C48 Cl3 2.7(3) . . . . ?
C52 C47 C48 Cl3 178.01(14) . . . . ?
C47 C48 C49 C50 -1.0(3) . . . . ?
Cl3 C48 C49 C50 179.51(17) . . . . ?
C48 C49 C50 C51 1.8(3) . . . . ?
C49 C50 C51 C52 -0.1(3) . . . . ?
C50 C51 C52 C47 -2.6(3) . . . . ?
C50 C51 C52 Cl4 173.83(16) . . . . ?
N10 C47 C52 C51 178.46(18) . . . . ?
C48 C47 C52 C51 3.3(3) . . . . ?
N10 C47 C52 Cl4 2.1(3) . . . . ?
C48 C47 C52 Cl4 -173.07(14) . . . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_olivsort
_database_code_depnum_ccdc_archive 'CCDC 1517178'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-01-19 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 H13 N2 Na O6 S'
_chemical_formula_weight         336.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
O O 0.0106 0.0060 '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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   7.1227(3)
_cell_length_b                   11.9399(2)
_cell_length_c                   32.5608(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2769.11(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    39178
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.10

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Denzox and scalepack were used to process the data.
These programs implement what is effectively a mulit-scan
absorption correction - but do so without seperating the 
Tmin/max values from other scaling factors
;

_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5649
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         27.16
_reflns_number_total             3048
_reflns_number_gt                1773
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Denzo & Collect'
_computing_cell_refinement       'Denzo & Collect'
_computing_data_reduction        'Denzo & Collect'
_computing_structure_solution    Shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  Shelxl

_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)+(0.0475P)²+0.0000P] 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         3048
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
Na1 Na 1.35312(14) 0.35002(9) 0.23072(3) 0.0324(3) Uani 1 1 d . . .
S1 S 0.97683(9) 0.22267(5) 0.173305(19) 0.02271(19) Uani 1 1 d . . .
O1 O 1.0312(2) 0.29338(15) 0.20739(5) 0.0281(5) Uani 1 1 d . . .
O2 O 0.8037(2) 0.16000(15) 0.18104(5) 0.0313(5) Uani 1 1 d . . .
O3 O 1.1282(2) 0.14721(14) 0.16032(5) 0.0273(5) Uani 1 1 d . . .
O4 O 0.8968(3) 0.08033(18) -0.15462(5) 0.0322(5) Uani 1 1 d . . .
O1W O 1.4396(3) 0.16324(18) 0.21026(6) 0.0332(5) Uani 1 1 d . . .
O2W O 1.1245(3) 0.47750(18) 0.26233(7) 0.0333(5) Uani 1 1 d . . .
N1 N 0.8868(3) 0.31005(18) 0.01665(6) 0.0281(5) Uani 1 1 d . . .
N2 N 0.8798(3) 0.20610(19) 0.01035(6) 0.0285(6) Uani 1 1 d . . .
C6 C 0.8870(3) 0.4239(2) 0.13892(8) 0.0247(6) Uani 1 1 d . . .
H1 H 0.8873 0.4519 0.1662 0.030 Uiso 1 1 calc R . .
C1 C 0.9307(3) 0.3124(2) 0.13129(7) 0.0214(6) Uani 1 1 d . . .
C2 C 0.9319(3) 0.2702(2) 0.09139(7) 0.0239(6) Uani 1 1 d . . .
H3 H 0.9625 0.1940 0.0864 0.029 Uiso 1 1 calc R . .
C3 C 0.8877(4) 0.3416(2) 0.05905(8) 0.0253(6) Uani 1 1 d . . .
C4 C 0.8459(4) 0.4534(2) 0.06669(8) 0.0283(7) Uani 1 1 d . . .
H5 H 0.8191 0.5023 0.0444 0.034 Uiso 1 1 calc R . .
C5 C 0.8432(4) 0.4939(2) 0.10643(8) 0.0297(7) Uani 1 1 d . . .
H6 H 0.8111 0.5699 0.1115 0.036 Uiso 1 1 calc R . .
C7 C 0.8861(4) 0.1775(2) -0.03223(7) 0.0257(6) Uani 1 1 d . . .
C8 C 0.8438(4) 0.0674(2) -0.04267(8) 0.0288(7) Uani 1 1 d . . .
H8 H 0.8145 0.0148 -0.0217 0.035 Uiso 1 1 calc R . .
C9 C 0.8443(4) 0.0340(2) -0.08335(8) 0.0277(7) Uani 1 1 d . . .
H9 H 0.8123 -0.0409 -0.0904 0.033 Uiso 1 1 calc R . .
C10 C 0.8914(3) 0.1099(2) -0.11385(8) 0.0246(6) Uani 1 1 d . . .
C11 C 0.9370(4) 0.2191(2) -0.10361(8) 0.0276(6) Uani 1 1 d . . .
H11 H 0.9714 0.2706 -0.1245 0.033 Uiso 1 1 calc R . .
C12 C 0.9329(4) 0.2534(2) -0.06324(8) 0.0271(7) Uani 1 1 d . . .
H12 H 0.9619 0.3289 -0.0565 0.033 Uiso 1 1 calc R . .
H3W H 1.147(4) 0.514(2) 0.2835(9) 0.043(10) Uiso 1 1 d . . .
H1W H 1.362(4) 0.152(2) 0.1908(9) 0.046(10) Uiso 1 1 d . . .
H1H H 0.888(4) 0.007(3) -0.1571(9) 0.046(10) Uiso 1 1 d . . .
H4W H 1.103(5) 0.531(3) 0.2447(10) 0.054(11) Uiso 1 1 d . . .
H2W H 1.549(5) 0.165(3) 0.2022(10) 0.063(13) Uiso 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
Na1 O1W 2.408(2) . ?
Na1 O2W 2.455(2) . ?
Na1 O2W 2.471(2) 6_656 ?
Na1 O1 2.4752(19) 6_656 ?
Na1 O1 2.509(2) . ?
Na1 O4 2.632(2) 3 ?
Na1 Na1 3.7761(7) 6_656 ?
Na1 Na1 3.7761(7) 6_556 ?
S1 O1 1.4471(17) . ?
S1 O2 1.4640(18) . ?
S1 O3 1.4673(17) . ?
S1 C1 1.768(3) . ?
O1 Na1 2.4752(19) 6_556 ?
O4 C10 1.374(3) . ?
O4 Na1 2.632(2) 3_455 ?
O4 H1H 0.88(3) . ?
O1W H1W 0.85(3) . ?
O1W H2W 0.82(3) . ?
O2W Na1 2.471(2) 6_556 ?
O2W H3W 0.83(3) . ?
O2W H4W 0.87(3) . ?
N1 N2 1.259(3) . ?
N1 C3 1.431(3) . ?
N2 C7 1.429(3) . ?
C6 C5 1.384(4) . ?
C6 C1 1.390(3) . ?
C6 H1 0.9500 . ?
C1 C2 1.393(3) . ?
C2 C3 1.391(3) . ?
C2 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 C5 1.381(4) . ?
C4 H5 0.9500 . ?
C5 H6 0.9500 . ?
C7 C8 1.391(4) . ?
C7 C12 1.398(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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
O1W Na1 O2W 149.31(9) . . ?
O1W Na1 O2W 113.32(8) . 6_656 ?
O2W Na1 O2W 95.66(8) . 6_656 ?
O1W Na1 O1 80.86(7) . 6_656 ?
O2W Na1 O1 99.67(7) . 6_656 ?
O2W Na1 O1 72.12(7) 6_656 6_656 ?
O1W Na1 O1 84.27(8) . . ?
O2W Na1 O1 71.81(7) . . ?
O2W Na1 O1 155.37(8) 6_656 . ?
O1 Na1 O1 129.89(8) 6_656 . ?
O1W Na1 O4 90.10(7) . 3 ?
O2W Na1 O4 106.10(8) . 3 ?
O2W Na1 O4 78.41(7) 6_656 3 ?
O1 Na1 O4 142.39(7) 6_656 3 ?
O1 Na1 O4 84.73(6) . 3 ?
O1W Na1 Na1 81.42(6) . 6_656 ?
O2W Na1 Na1 119.09(6) . 6_656 ?
O2W Na1 Na1 39.80(5) 6_656 6_656 ?
O1 Na1 Na1 41.07(5) 6_656 6_656 ?
O1 Na1 Na1 164.32(5) . 6_656 ?
O4 Na1 Na1 101.62(5) 3 6_656 ?
O1W Na1 Na1 109.46(6) . 6_556 ?
O2W Na1 Na1 40.10(6) . 6_556 ?
O2W Na1 Na1 135.03(6) 6_656 6_556 ?
O1 Na1 Na1 102.27(6) 6_656 6_556 ?
O1 Na1 Na1 40.41(4) . 6_556 ?
O4 Na1 Na1 115.12(6) 3 6_556 ?
Na1 Na1 Na1 141.17(6) 6_656 6_556 ?
O1 S1 O2 113.05(10) . . ?
O1 S1 O3 112.49(10) . . ?
O2 S1 O3 110.76(11) . . ?
O1 S1 C1 106.85(12) . . ?
O2 S1 C1 106.62(11) . . ?
O3 S1 C1 106.60(11) . . ?
S1 O1 Na1 130.29(11) . 6_556 ?
S1 O1 Na1 129.35(10) . . ?
Na1 O1 Na1 98.52(6) 6_556 . ?
C10 O4 Na1 145.57(18) . 3_455 ?
C10 O4 H1H 110.0(19) . . ?
Na1 O4 H1H 102.6(18) 3_455 . ?
Na1 O1W H1W 100.8(19) . . ?
Na1 O1W H2W 108(2) . . ?
H1W O1W H2W 113(3) . . ?
Na1 O2W Na1 100.10(8) . 6_556 ?
Na1 O2W H3W 123(2) . . ?
Na1 O2W H3W 113(2) 6_556 . ?
Na1 O2W H4W 107(2) . . ?
Na1 O2W H4W 112(2) 6_556 . ?
H3W O2W H4W 102(3) . . ?
N2 N1 C3 114.6(2) . . ?
N1 N2 C7 113.1(2) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H1 120.3 . . ?
C1 C6 H1 120.3 . . ?
C6 C1 C2 120.9(2) . . ?
C6 C1 S1 118.93(19) . . ?
C2 C1 S1 120.1(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H3 120.6 . . ?
C1 C2 H3 120.6 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 N1 115.1(2) . . ?
C2 C3 N1 124.8(2) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H5 119.8 . . ?
C3 C4 H5 119.8 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H6 119.9 . . ?
C6 C5 H6 119.9 . . ?
C8 C7 C12 119.2(2) . . ?
C8 C7 N2 117.2(2) . . ?
C12 C7 N2 123.6(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
O4 C10 C11 117.9(2) . . ?
O4 C10 C9 122.1(2) . . ?
C11 C10 C9 120.0(2) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 Na1 -12.56(17) . . . 6_556 ?
O3 S1 O1 Na1 -138.95(13) . . . 6_556 ?
C1 S1 O1 Na1 104.41(14) . . . 6_556 ?
O2 S1 O1 Na1 148.58(12) . . . . ?
O3 S1 O1 Na1 22.20(17) . . . . ?
C1 S1 O1 Na1 -94.44(14) . . . . ?
O1W Na1 O1 S1 -36.19(14) . . . . ?
O2W Na1 O1 S1 163.31(15) . . . . ?
O2W Na1 O1 S1 101.2(2) 6_656 . . . ?
O1 Na1 O1 S1 -109.23(9) 6_656 . . . ?
O4 Na1 O1 S1 54.44(14) 3 . . . ?
Na1 Na1 O1 S1 -60.4(3) 6_656 . . . ?
Na1 Na1 O1 S1 -165.57(18) 6_556 . . . ?
O1W Na1 O1 Na1 129.38(8) . . . 6_556 ?
O2W Na1 O1 Na1 -31.12(8) . . . 6_556 ?
O2W Na1 O1 Na1 -93.26(18) 6_656 . . 6_556 ?
O1 Na1 O1 Na1 56.34(14) 6_656 . . 6_556 ?
O4 Na1 O1 Na1 -139.99(7) 3 . . 6_556 ?
Na1 Na1 O1 Na1 105.2(2) 6_656 . . 6_556 ?
O1W Na1 O2W Na1 -9.3(2) . . . 6_556 ?
O2W Na1 O2W Na1 -170.39(11) 6_656 . . 6_556 ?
O1 Na1 O2W Na1 -97.61(9) 6_656 . . 6_556 ?
O1 Na1 O2W Na1 31.34(7) . . . 6_556 ?
O4 Na1 O2W Na1 110.07(9) 3 . . 6_556 ?
Na1 Na1 O2W Na1 -136.32(7) 6_656 . . 6_556 ?
C3 N1 N2 C7 -177.8(2) . . . . ?
C5 C6 C1 C2 0.4(4) . . . . ?
C5 C6 C1 S1 -177.40(19) . . . . ?
O1 S1 C1 C6 -22.1(2) . . . . ?
O2 S1 C1 C6 99.1(2) . . . . ?
O3 S1 C1 C6 -142.6(2) . . . . ?
O1 S1 C1 C2 160.12(19) . . . . ?
O2 S1 C1 C2 -78.7(2) . . . . ?
O3 S1 C1 C2 39.6(2) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
S1 C1 C2 C3 177.44(19) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 N1 178.9(2) . . . . ?
N2 N1 C3 C4 -163.8(2) . . . . ?
N2 N1 C3 C2 18.2(4) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
N1 C3 C4 C5 -179.8(2) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C1 C6 C5 C4 -1.1(4) . . . . ?
N1 N2 C7 C8 -168.2(2) . . . . ?
N1 N2 C7 C12 12.1(4) . . . . ?
C12 C7 C8 C9 -1.3(4) . . . . ?
N2 C7 C8 C9 179.0(2) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
Na1 O4 C10 C11 -30.8(4) 3_455 . . . ?
Na1 O4 C10 C9 150.0(2) 3_455 . . . ?
C8 C9 C10 O4 178.9(2) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
O4 C10 C11 C12 179.6(2) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C11 C12 C7 1.3(4) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
N2 C7 C12 C11 179.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.16
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_shelx_Ag_L1_sal
_database_code_depnum_ccdc_archive 'CCDC 1517174'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H15 Ag N4 O3'
_chemical_formula_weight         455.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   10.0038(5)
_cell_length_b                   13.3770(7)
_cell_length_c                   14.2918(8)
_cell_angle_alpha                71.640(3)
_cell_angle_beta                 78.179(3)
_cell_angle_gamma                78.327(3)
_cell_volume                     1757.03(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6874
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.10

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04


_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.176
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 Twinned about 0 1 0. Treated as hklf5 with basf refined.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   tube
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26245
_diffrn_reflns_av_unetI/netI     0.1315
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.622
_diffrn_reflns_theta_max         27.336
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             26245
_reflns_number_gt                15414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Denzo & Collect'
_computing_cell_refinement       ?
_computing_data_reduction        sadabs
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  SHELXL
_refine_special_details          'Refined as a 2-component twin., Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26245
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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 0.07120(6) 0.36541(5) 1.03025(4) 0.0300(2) Uani 1 1 d . . . . .
Ag2 Ag 0.99609(6) 0.13420(5) -0.05391(4) 0.0337(2) Uani 1 1 d . . . . .
O1 O 0.2458(5) 0.4717(4) 0.0852(4) 0.0336(14) Uani 1 1 d . . . . .
O2 O 0.1100(6) 0.6284(4) 0.0787(4) 0.0346(15) Uani 1 1 d . . . . .
O3 O 0.3182(6) 0.3542(4) 0.2462(4) 0.0430(16) Uani 1 1 d . . . . .
H3 H 0.3190 0.3770 0.1842 0.064 Uiso 1 1 calc R U . . .
O4 O 0.7660(6) -0.0190(5) -0.0760(4) 0.0442(16) Uani 1 1 d . . . . .
O5 O 0.8030(5) 0.1482(5) -0.1636(4) 0.0358(15) Uani 1 1 d . . . . .
O6 O 0.7602(6) -0.1530(4) -0.1626(4) 0.0411(15) Uani 1 1 d . . . . .
H6H H 0.7531 -0.1273 -0.1149 0.062 Uiso 1 1 calc R U . . .
N1 N 0.2394(7) 0.3459(5) 0.9110(4) 0.0260(16) Uani 1 1 d . . . . .
N2 N 0.5297(6) 0.3547(5) 0.5771(5) 0.0256(16) Uani 1 1 d . . . . .
N3 N 0.6499(6) 0.3477(5) 0.5053(4) 0.0238(16) Uani 1 1 d . . . . .
N4 N 0.9174(7) 0.3704(4) 0.1607(4) 0.0212(15) Uani 1 1 d . . . . .
N5 N 0.8464(6) 0.1434(4) 0.0761(4) 0.0216(15) Uani 1 1 d . . . . .
N6 N 0.5680(6) 0.1368(5) 0.4147(4) 0.0242(16) Uani 1 1 d . . . . .
N7 N 0.4477(6) 0.1475(4) 0.4842(4) 0.0229(15) Uani 1 1 d . . . . .
N8 N 0.1587(7) 0.1254(5) 0.8229(5) 0.0254(16) Uani 1 1 d . . . . .
C1 C 0.3734(8) 0.3255(6) 0.9225(6) 0.032(2) Uani 1 1 d . . . . .
H1 H 0.3963 0.3128 0.9869 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4783(8) 0.3224(6) 0.8438(5) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.5717 0.3079 0.8548 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4488(8) 0.3403(5) 0.7491(5) 0.0218(19) Uani 1 1 d . . . . .
C4 C 0.3098(8) 0.3622(5) 0.7373(5) 0.0209(19) Uani 1 1 d . . . . .
H4 H 0.2844 0.3754 0.6735 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2099(8) 0.3646(5) 0.8191(6) 0.0225(19) Uani 1 1 d . . . . .
H5 H 0.1157 0.3803 0.8100 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5587(8) 0.3370(5) 0.6645(5) 0.026(2) Uani 1 1 d . . . . .
H6 H 0.6525 0.3216 0.6746 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6177(8) 0.3718(5) 0.4192(5) 0.0231(19) Uani 1 1 d . . . . .
H7 H 0.5232 0.3917 0.4110 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7232(8) 0.3698(5) 0.3312(5) 0.0182(18) Uani 1 1 d . . . . .
C9 C 0.8626(8) 0.3480(5) 0.3365(5) 0.0221(19) Uani 1 1 d . . . . .
H9 H 0.8937 0.3328 0.3986 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9565(8) 0.3483(5) 0.2513(5) 0.0246(19) Uani 1 1 d . . . . .
H10 H 1.0522 0.3324 0.2562 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7816(8) 0.3921(5) 0.1553(5) 0.0214(19) Uani 1 1 d . . . . .
H11 H 0.7524 0.4079 0.0923 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6834(8) 0.3920(5) 0.2387(5) 0.0217(19) Uani 1 1 d . . . . .
H12 H 0.5881 0.4073 0.2326 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7151(8) 0.1711(6) 0.0673(5) 0.0234(19) Uani 1 1 d . . . . .
H13 H 0.6894 0.1875 0.0031 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6125(8) 0.1775(5) 0.1469(5) 0.0244(19) Uani 1 1 d . . . . .
H14 H 0.5186 0.1989 0.1373 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6489(8) 0.1519(5) 0.2418(5) 0.0171(18) Uani 1 1 d . . . . .
C16 C 0.7854(8) 0.1232(5) 0.2507(5) 0.0187(18) Uani 1 1 d . . . . .
H16 H 0.8138 0.1049 0.3142 0.022 Uiso 1 1 calc R U . . .
C17 C 0.8814(8) 0.1209(5) 0.1677(5) 0.0222(19) Uani 1 1 d . . . . .
H17 H 0.9763 0.1027 0.1748 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5391(7) 0.1565(5) 0.3273(5) 0.0200(18) Uani 1 1 d . . . . .
H18 H 0.4454 0.1745 0.3170 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4761(8) 0.1205(5) 0.5737(5) 0.0224(19) Uani 1 1 d . . . . .
H19 H 0.5691 0.0982 0.5852 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3642(8) 0.1244(5) 0.6579(5) 0.0193(18) Uani 1 1 d . . . . .
C21 C 0.3966(8) 0.0939(5) 0.7536(5) 0.0235(19) Uani 1 1 d . . . . .
H21 H 0.4899 0.0718 0.7648 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2908(9) 0.0961(6) 0.8326(5) 0.026(2) Uani 1 1 d . . . . .
H22 H 0.3144 0.0753 0.8979 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1279(8) 0.1546(6) 0.7291(5) 0.0230(19) Uani 1 1 d . . . . .
H23 H 0.0337 0.1753 0.7203 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2265(8) 0.1560(5) 0.6456(5) 0.0208(19) Uani 1 1 d . . . . .
H24 H 0.2004 0.1782 0.5811 0.025 Uiso 1 1 calc R U . . .
C25 C 0.1802(8) 0.5442(7) 0.1249(6) 0.0265(19) Uani 1 1 d . . . . .
C26 C 0.1833(7) 0.5260(6) 0.2338(5) 0.0219(18) Uani 1 1 d . . . . .
C27 C 0.2494(8) 0.4312(6) 0.2893(6) 0.029(2) Uani 1 1 d . . . . .
C28 C 0.2451(8) 0.4118(7) 0.3918(6) 0.035(2) Uani 1 1 d . . . . .
H28 H 0.2900 0.3464 0.4297 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1761(8) 0.4873(7) 0.4377(6) 0.035(2) Uani 1 1 d . . . . .
H29 H 0.1726 0.4737 0.5075 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1115(8) 0.5833(7) 0.3831(6) 0.036(2) Uani 1 1 d . . . . .
H30 H 0.0644 0.6358 0.4149 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1163(7) 0.6019(6) 0.2819(6) 0.029(2) Uani 1 1 d . . . . .
H31 H 0.0727 0.6681 0.2443 0.034 Uiso 1 1 calc R U . . .
C32 C 0.7869(8) 0.0558(8) -0.1571(6) 0.033(2) Uani 1 1 d . . . . .
C33 C 0.7985(7) 0.0258(6) -0.2514(5) 0.0245(19) Uani 1 1 d . . . . .
C34 C 0.7868(7) -0.0776(6) -0.2495(6) 0.027(2) Uani 1 1 d . . . . .
C35 C 0.8028(7) -0.1029(7) -0.3402(6) 0.032(2) Uani 1 1 d . . . . .
H35 H 0.7945 -0.1726 -0.3395 0.038 Uiso 1 1 calc R U . . .
C36 C 0.8304(7) -0.0276(7) -0.4288(6) 0.032(2) Uani 1 1 d . . . . .
H36 H 0.8423 -0.0464 -0.4891 0.039 Uiso 1 1 calc R U . . .
C37 C 0.8415(7) 0.0753(6) -0.4335(5) 0.028(2) Uani 1 1 d . . . . .
H37 H 0.8595 0.1271 -0.4959 0.034 Uiso 1 1 calc R U . . .
C38 C 0.8258(7) 0.1007(6) -0.3449(6) 0.0266(19) Uani 1 1 d . . . . .
H38 H 0.8338 0.1710 -0.3472 0.032 Uiso 1 1 calc 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 N4 2.170(5) 1_456 ?
Ag1 N1 2.175(6) . ?
Ag1 O2 2.594(6) 2_566 ?
Ag1 Ag1 3.4944(12) 2_567 ?
Ag2 N5 2.154(6) . ?
Ag2 N8 2.154(6) 1_654 ?
Ag2 Ag2 3.4238(12) 2_755 ?
O1 C25 1.276(8) . ?
O2 C25 1.265(9) . ?
O2 Ag1 2.594(6) 2_566 ?
O3 C27 1.361(8) . ?
O3 H3 0.8400 . ?
O4 C32 1.281(9) . ?
O5 C32 1.250(9) . ?
O6 C34 1.348(8) . ?
O6 H6H 0.8400 . ?
N1 C5 1.340(9) . ?
N1 C1 1.347(9) . ?
N2 C6 1.279(8) . ?
N2 N3 1.420(7) . ?
N3 C7 1.261(8) . ?
N4 C11 1.344(8) . ?
N4 C10 1.354(8) . ?
N4 Ag1 2.170(5) 1_654 ?
N5 C13 1.312(8) . ?
N5 C17 1.350(8) . ?
N6 C18 1.274(8) . ?
N6 N7 1.409(7) . ?
N7 C19 1.289(8) . ?
N8 C22 1.323(9) . ?
N8 C23 1.354(9) . ?
N8 Ag2 2.154(6) 1_456 ?
C1 C2 1.376(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(10) . ?
C3 C6 1.464(9) . ?
C4 C5 1.379(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.470(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(9) . ?
C8 C12 1.383(9) . ?
C9 C10 1.376(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.381(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.379(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.362(9) . ?
C15 C18 1.474(9) . ?
C16 C17 1.370(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.472(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(9) . ?
C20 C24 1.387(9) . ?
C21 C22 1.384(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.504(10) . ?
C26 C27 1.385(10) . ?
C26 C31 1.388(9) . ?
C27 C28 1.398(10) . ?
C28 C29 1.369(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.500(10) . ?
C33 C34 1.403(10) . ?
C33 C38 1.408(10) . ?
C34 C35 1.410(10) . ?
C35 C36 1.364(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

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 N1 173.4(2) 1_456 . ?
N4 Ag1 O2 93.5(2) 1_456 2_566 ?
N1 Ag1 O2 91.2(2) . 2_566 ?
N4 Ag1 Ag1 78.55(15) 1_456 2_567 ?
N1 Ag1 Ag1 107.03(16) . 2_567 ?
O2 Ag1 Ag1 78.11(12) 2_566 2_567 ?
N5 Ag2 N8 175.2(2) . 1_654 ?
N5 Ag2 Ag2 82.91(15) . 2_755 ?
N8 Ag2 Ag2 97.21(16) 1_654 2_755 ?
C25 O2 Ag1 124.7(5) . 2_566 ?
C27 O3 H3 109.5 . . ?
C34 O6 H6H 109.5 . . ?
C5 N1 C1 117.7(6) . . ?
C5 N1 Ag1 118.7(5) . . ?
C1 N1 Ag1 123.2(5) . . ?
C6 N2 N3 112.3(6) . . ?
C7 N3 N2 110.5(6) . . ?
C11 N4 C10 118.0(6) . . ?
C11 N4 Ag1 121.6(5) . 1_654 ?
C10 N4 Ag1 120.3(5) . 1_654 ?
C13 N5 C17 117.8(6) . . ?
C13 N5 Ag2 119.4(5) . . ?
C17 N5 Ag2 122.9(5) . . ?
C18 N6 N7 111.3(6) . . ?
C19 N7 N6 111.3(6) . . ?
C22 N8 C23 116.7(6) . . ?
C22 N8 Ag2 123.5(5) . 1_456 ?
C23 N8 Ag2 119.7(5) . 1_456 ?
N1 C1 C2 122.1(8) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 120.5(8) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 117.2(7) . . ?
C2 C3 C6 121.4(7) . . ?
C4 C3 C6 121.3(7) . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 123.1(7) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 C3 120.7(7) . . ?
N2 C6 H6 119.7 . . ?
C3 C6 H6 119.7 . . ?
N3 C7 C8 121.5(7) . . ?
N3 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C12 117.7(7) . . ?
C9 C8 C7 122.5(7) . . ?
C12 C8 C7 119.8(7) . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N4 C10 C9 122.4(7) . . ?
N4 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N4 C11 C12 121.7(7) . . ?
N4 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C8 120.3(7) . . ?
C11 C12 H12 119.8 . . ?
C8 C12 H12 119.8 . . ?
N5 C13 C14 123.1(7) . . ?
N5 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 118.9(7) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 117.9(7) . . ?
C16 C15 C18 123.1(7) . . ?
C14 C15 C18 119.0(7) . . ?
C15 C16 C17 119.7(7) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N5 C17 C16 122.6(7) . . ?
N5 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
N6 C18 C15 121.1(7) . . ?
N6 C18 H18 119.5 . . ?
C15 C18 H18 119.5 . . ?
N7 C19 C20 120.0(7) . . ?
N7 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C24 118.3(7) . . ?
C21 C20 C19 119.1(7) . . ?
C24 C20 C19 122.6(7) . . ?
C22 C21 C20 118.8(7) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N8 C22 C21 124.0(7) . . ?
N8 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N8 C23 C24 123.4(7) . . ?
N8 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C20 118.7(7) . . ?
C23 C24 H24 120.6 . . ?
C20 C24 H24 120.6 . . ?
O2 C25 O1 123.8(7) . . ?
O2 C25 C26 118.5(7) . . ?
O1 C25 C26 117.7(7) . . ?
C27 C26 C31 118.4(7) . . ?
C27 C26 C25 120.5(7) . . ?
C31 C26 C25 121.1(7) . . ?
O3 C27 C26 121.1(7) . . ?
O3 C27 C28 118.5(7) . . ?
C26 C27 C28 120.4(7) . . ?
C29 C28 C27 119.9(8) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.4(7) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.3(7) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C26 121.5(7) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
O5 C32 O4 125.9(7) . . ?
O5 C32 C33 118.5(8) . . ?
O4 C32 C33 115.5(8) . . ?
C34 C33 C38 118.1(7) . . ?
C34 C33 C32 121.5(7) . . ?
C38 C33 C32 120.5(7) . . ?
O6 C34 C33 121.1(7) . . ?
O6 C34 C35 119.5(7) . . ?
C33 C34 C35 119.4(7) . . ?
C36 C35 C34 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 122.0(7) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 118.1(7) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C37 C38 C33 122.2(7) . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?

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 N2 N3 C7 -176.0(6) . . . . ?
C18 N6 N7 C19 175.6(6) . . . . ?
C5 N1 C1 C2 -0.7(11) . . . . ?
Ag1 N1 C1 C2 -174.4(6) . . . . ?
N1 C1 C2 C3 -0.1(12) . . . . ?
C1 C2 C3 C4 0.5(11) . . . . ?
C1 C2 C3 C6 -179.7(7) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C6 C3 C4 C5 -179.9(6) . . . . ?
C1 N1 C5 C4 1.1(11) . . . . ?
Ag1 N1 C5 C4 175.0(5) . . . . ?
C3 C4 C5 N1 -0.6(11) . . . . ?
N3 N2 C6 C3 -179.9(6) . . . . ?
C2 C3 C6 N2 -179.4(7) . . . . ?
C4 C3 C6 N2 0.3(11) . . . . ?
N2 N3 C7 C8 -179.3(6) . . . . ?
N3 C7 C8 C9 -4.0(11) . . . . ?
N3 C7 C8 C12 177.1(7) . . . . ?
C12 C8 C9 C10 -0.4(10) . . . . ?
C7 C8 C9 C10 -179.4(6) . . . . ?
C11 N4 C10 C9 -0.4(10) . . . . ?
Ag1 N4 C10 C9 -178.4(5) 1_654 . . . ?
C8 C9 C10 N4 0.6(11) . . . . ?
C10 N4 C11 C12 -0.1(10) . . . . ?
Ag1 N4 C11 C12 177.9(5) 1_654 . . . ?
N4 C11 C12 C8 0.3(11) . . . . ?
C9 C8 C12 C11 0.0(10) . . . . ?
C7 C8 C12 C11 178.9(6) . . . . ?
C17 N5 C13 C14 -0.4(10) . . . . ?
Ag2 N5 C13 C14 179.1(5) . . . . ?
N5 C13 C14 C15 -1.0(11) . . . . ?
C13 C14 C15 C16 0.9(10) . . . . ?
C13 C14 C15 C18 -178.7(6) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C18 C15 C16 C17 -180.0(6) . . . . ?
C13 N5 C17 C16 1.8(10) . . . . ?
Ag2 N5 C17 C16 -177.7(5) . . . . ?
C15 C16 C17 N5 -1.8(11) . . . . ?
N7 N6 C18 C15 179.1(6) . . . . ?
C16 C15 C18 N6 2.4(11) . . . . ?
C14 C15 C18 N6 -178.0(7) . . . . ?
N6 N7 C19 C20 -179.1(6) . . . . ?
N7 C19 C20 C21 179.2(6) . . . . ?
N7 C19 C20 C24 0.2(11) . . . . ?
C24 C20 C21 C22 0.1(10) . . . . ?
C19 C20 C21 C22 -179.0(6) . . . . ?
C23 N8 C22 C21 0.0(11) . . . . ?
Ag2 N8 C22 C21 -177.5(5) 1_456 . . . ?
C20 C21 C22 N8 0.3(11) . . . . ?
C22 N8 C23 C24 -0.6(10) . . . . ?
Ag2 N8 C23 C24 176.9(5) 1_456 . . . ?
N8 C23 C24 C20 1.0(11) . . . . ?
C21 C20 C24 C23 -0.7(10) . . . . ?
C19 C20 C24 C23 178.3(6) . . . . ?
Ag1 O2 C25 O1 48.7(10) 2_566 . . . ?
Ag1 O2 C25 C26 -129.1(6) 2_566 . . . ?
O2 C25 C26 C27 174.7(7) . . . . ?
O1 C25 C26 C27 -3.2(11) . . . . ?
O2 C25 C26 C31 -3.0(11) . . . . ?
O1 C25 C26 C31 179.0(7) . . . . ?
C31 C26 C27 O3 -179.2(6) . . . . ?
C25 C26 C27 O3 3.0(11) . . . . ?
C31 C26 C27 C28 1.7(11) . . . . ?
C25 C26 C27 C28 -176.2(7) . . . . ?
O3 C27 C28 C29 -179.7(7) . . . . ?
C26 C27 C28 C29 -0.5(11) . . . . ?
C27 C28 C29 C30 -0.6(12) . . . . ?
C28 C29 C30 C31 0.5(12) . . . . ?
C29 C30 C31 C26 0.7(12) . . . . ?
C27 C26 C31 C30 -1.7(11) . . . . ?
C25 C26 C31 C30 176.1(7) . . . . ?
O5 C32 C33 C34 177.5(7) . . . . ?
O4 C32 C33 C34 0.1(10) . . . . ?
O5 C32 C33 C38 -0.5(11) . . . . ?
O4 C32 C33 C38 -177.9(7) . . . . ?
C38 C33 C34 O6 -179.7(6) . . . . ?
C32 C33 C34 O6 2.2(11) . . . . ?
C38 C33 C34 C35 0.1(10) . . . . ?
C32 C33 C34 C35 -178.0(6) . . . . ?
O6 C34 C35 C36 -179.7(7) . . . . ?
C33 C34 C35 C36 0.4(11) . . . . ?
C34 C35 C36 C37 -1.0(12) . . . . ?
C35 C36 C37 C38 0.9(11) . . . . ?
C36 C37 C38 C33 -0.3(11) . . . . ?
C34 C33 C38 C37 -0.1(11) . . . . ?
C32 C33 C38 C37 178.0(7) . . . . ?

_refine_diff_density_max         0.906
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_dw2dye
_database_code_depnum_ccdc_archive 'CCDC 1517182'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Ag N7 O4 S'
_chemical_formula_weight         664.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 '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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1356(5)
_cell_length_b                   14.0212(11)
_cell_length_c                   15.4526(9)
_cell_angle_alpha                109.697(4)
_cell_angle_beta                 101.688(3)
_cell_angle_gamma                98.473(3)
_cell_volume                     1385.85(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6049
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       'cut block'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.783495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 Soton data collection 2005src1663
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25884
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         28.42
_reflns_number_total             6336
_reflns_number_gt                4638
_reflns_threshold_expression     I>\2s(I)

_computing_data_collection       COLLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        'DENZO and SADABS'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  SHELXL

_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)+(0.0283P)²+1.6632P] 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         6336
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Ag1 Ag 0.78416(4) 0.47028(2) 0.427511(18) 0.02956(10) Uani 1 1 d . . .
S1 S 0.05592(13) 0.24639(7) 0.38647(6) 0.0261(2) Uani 1 1 d . . .
O1 O -0.1063(4) 0.29310(19) 0.36394(16) 0.0341(6) Uani 1 1 d . . .
O2 O 0.2097(4) 0.31468(18) 0.47103(16) 0.0339(6) Uani 1 1 d . . .
O3 O -0.0113(4) 0.14398(18) 0.38875(16) 0.0329(6) Uani 1 1 d . . .
O4 O -0.6113(4) -0.0651(2) -0.37108(17) 0.0354(6) Uani 1 1 d . . .
N1 N 0.0128(5) 0.1355(2) 0.0221(2) 0.0321(7) Uani 1 1 d . . .
N2 N -0.1706(5) 0.1226(2) 0.0085(2) 0.0319(7) Uani 1 1 d . . .
N3 N 0.7980(4) 0.5013(2) 0.30076(18) 0.0245(6) Uani 1 1 d . . .
N4 N 0.7448(4) 0.4584(2) -0.03629(18) 0.0269(7) Uani 1 1 d . . .
N5 N 0.7365(4) 0.4728(2) -0.12246(19) 0.0265(7) Uani 1 1 d . . .
N6 N 0.7249(4) 0.4304(2) -0.45591(18) 0.0240(6) Uani 1 1 d . . .
C1 C 0.3646(5) 0.2389(3) 0.3048(2) 0.0269(8) Uani 1 1 d . . .
H1 H 0.4473 0.2604 0.3678 0.032 Uiso 1 1 calc R . .
C2 C 0.1619(5) 0.2243(3) 0.2891(2) 0.0247(8) Uani 1 1 d . . .
C3 C 0.0384(5) 0.1909(3) 0.1966(2) 0.0257(8) Uani 1 1 d . . .
H3 H -0.1003 0.1801 0.1858 0.031 Uiso 1 1 calc R . .
C4 C 0.1225(5) 0.1738(3) 0.1206(2) 0.0275(8) Uani 1 1 d . . .
C5 C 0.3246(5) 0.1902(3) 0.1370(3) 0.0319(8) Uani 1 1 d . . .
H5 H 0.3810 0.1793 0.0848 0.038 Uiso 1 1 calc R . .
C6 C 0.4454(5) 0.2222(3) 0.2284(3) 0.0313(8) Uani 1 1 d . . .
H6 H 0.5840 0.2327 0.2388 0.038 Uiso 1 1 calc R . .
C7 C -0.2760(5) 0.0800(3) -0.0900(2) 0.0289(8) Uani 1 1 d . . .
C8 C -0.4789(5) 0.0573(3) -0.1101(2) 0.0328(9) Uani 1 1 d . . .
H8 H -0.5389 0.0736 -0.0590 0.039 Uiso 1 1 calc R . .
C9 C -0.5973(5) 0.0110(3) -0.2039(2) 0.0321(8) Uani 1 1 d . . .
H9 H -0.7367 -0.0033 -0.2171 0.039 Uiso 1 1 calc R . .
C10 C -0.5068(5) -0.0141(3) -0.2781(2) 0.0296(8) Uani 1 1 d . . .
C11 C -0.3028(5) 0.0115(3) -0.2585(2) 0.0299(8) Uani 1 1 d . . .
H11 H -0.2425 -0.0029 -0.3095 0.036 Uiso 1 1 calc R . .
C12 C -0.1874(5) 0.0578(3) -0.1651(2) 0.0294(8) Uani 1 1 d . . .
H12 H -0.0480 0.0745 -0.1519 0.035 Uiso 1 1 calc R . .
C13 C 0.8088(5) 0.4243(3) 0.2222(2) 0.0268(8) Uani 1 1 d . . .
H13 H 0.8259 0.3600 0.2265 0.032 Uiso 1 1 calc R . .
C14 C 0.7960(5) 0.4352(3) 0.1358(2) 0.0284(8) Uani 1 1 d . . .
H14 H 0.8032 0.3788 0.0822 0.034 Uiso 1 1 calc R . .
C15 C 0.7727(5) 0.5286(3) 0.1273(2) 0.0244(8) Uani 1 1 d . . .
C16 C 0.7680(5) 0.6088(3) 0.2091(2) 0.0264(8) Uani 1 1 d . . .
H16 H 0.7572 0.6750 0.2074 0.032 Uiso 1 1 calc R . .
C17 C 0.7790(5) 0.5917(3) 0.2933(2) 0.0273(8) Uani 1 1 d . . .
H17 H 0.7728 0.6469 0.3481 0.033 Uiso 1 1 calc R . .
C18 C 0.7585(5) 0.5426(3) 0.0347(2) 0.0249(8) Uani 1 1 d . . .
C19 C 0.7575(7) 0.6476(3) 0.0313(3) 0.0425(10) Uani 1 1 d . . .
H19A H 0.8740 0.6985 0.0785 0.064 Uiso 1 1 calc R . .
H19B H 0.6385 0.6681 0.0458 0.064 Uiso 1 1 calc R . .
H19C H 0.7595 0.6452 -0.0327 0.064 Uiso 1 1 calc R . .
C20 C 0.7157(5) 0.3879(3) -0.1941(2) 0.0260(8) Uani 1 1 d . . .
C21 C 0.6964(7) 0.2809(3) -0.1931(3) 0.0418(10) Uani 1 1 d . . .
H21A H 0.6999 0.2839 -0.1284 0.063 Uiso 1 1 calc R . .
H21B H 0.8055 0.2525 -0.2126 0.063 Uiso 1 1 calc R . .
H21C H 0.5713 0.2359 -0.2375 0.063 Uiso 1 1 calc R . .
C22 C 0.7118(5) 0.4012(3) -0.2863(2) 0.0227(7) Uani 1 1 d . . .
C23 C 0.6876(5) 0.4933(3) -0.2971(2) 0.0253(8) Uani 1 1 d . . .
H23 H 0.6680 0.5484 -0.2462 0.030 Uiso 1 1 calc R . .
C24 C 0.6920(5) 0.5045(3) -0.3817(2) 0.0243(8) Uani 1 1 d . . .
H24 H 0.6708 0.5673 -0.3883 0.029 Uiso 1 1 calc R . .
C25 C 0.7438(5) 0.3406(3) -0.4463(2) 0.0258(8) Uani 1 1 d . . .
H25 H 0.7627 0.2867 -0.4984 0.031 Uiso 1 1 calc R . .
C26 C 0.7370(5) 0.3226(3) -0.3639(2) 0.0268(8) Uani 1 1 d . . .
H26 H 0.7494 0.2574 -0.3604 0.032 Uiso 1 1 calc R . .
N1S N 0.0701(7) 0.1396(3) 0.6448(3) 0.0737(13) Uani 1 1 d . . .
C1S C 0.3028(7) 0.0993(3) 0.5357(3) 0.0531(12) Uani 1 1 d . . .
H2S H 0.4058 0.0709 0.5637 0.080 Uiso 1 1 calc R . .
H3S H 0.3633 0.1637 0.5302 0.080 Uiso 1 1 calc R . .
H1S H 0.2282 0.0484 0.4722 0.080 Uiso 1 1 calc R . .
C2S C 0.1718(8) 0.1214(3) 0.5961(3) 0.0536(12) Uani 1 1 d . . .
H1H H -0.727(7) -0.088(4) -0.373(3) 0.071(17) Uiso 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 N6 2.158(3) 1_556 ?
Ag1 N3 2.162(3) . ?
Ag1 Ag1 3.2235(6) 2_766 ?
S1 O2 1.447(2) . ?
S1 O1 1.451(3) . ?
S1 O3 1.460(2) . ?
S1 C2 1.775(3) . ?
O4 C10 1.359(4) . ?
O4 H1H 0.83(5) . ?
N1 N2 1.258(4) . ?
N1 C4 1.435(4) . ?
N2 C7 1.425(4) . ?
N3 C17 1.335(4) . ?
N3 C13 1.351(4) . ?
N4 C18 1.287(4) . ?
N4 N5 1.404(4) . ?
N5 C20 1.288(4) . ?
N6 C25 1.339(4) . ?
N6 C24 1.352(4) . ?
N6 Ag1 2.158(3) 1_554 ?
C1 C6 1.382(5) . ?
C1 C2 1.389(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(4) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.382(5) . ?
C7 C12 1.398(5) . ?
C8 C9 1.394(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(5) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(5) . ?
C15 C18 1.495(4) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.492(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.492(5) . ?
C20 C22 1.494(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.387(5) . ?
C22 C26 1.392(5) . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N1S C2S 1.143(6) . ?
C1S C2S 1.444(7) . ?
C1S H2S 0.9800 . ?
C1S H3S 0.9800 . ?
C1S H1S 0.9800 . ?

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
N6 Ag1 N3 171.63(10) 1_556 . ?
N6 Ag1 Ag1 77.06(7) 1_556 2_766 ?
N3 Ag1 Ag1 111.30(7) . 2_766 ?
O2 S1 O1 113.38(15) . . ?
O2 S1 O3 112.69(14) . . ?
O1 S1 O3 112.13(15) . . ?
O2 S1 C2 106.58(15) . . ?
O1 S1 C2 105.42(15) . . ?
O3 S1 C2 105.89(15) . . ?
C10 O4 H1H 108(3) . . ?
N2 N1 C4 114.5(3) . . ?
N1 N2 C7 113.2(3) . . ?
C17 N3 C13 117.4(3) . . ?
C17 N3 Ag1 122.6(2) . . ?
C13 N3 Ag1 119.7(2) . . ?
C18 N4 N5 113.6(3) . . ?
C20 N5 N4 113.5(3) . . ?
C25 N6 C24 117.0(3) . . ?
C25 N6 Ag1 123.7(2) . 1_554 ?
C24 N6 Ag1 118.7(2) . 1_554 ?
C6 C1 C2 119.6(3) . . ?
C6 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 S1 120.2(3) . . ?
C3 C2 S1 119.1(3) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 N1 115.3(3) . . ?
C3 C4 N1 124.5(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 119.4(3) . . ?
C8 C7 N2 116.2(3) . . ?
C12 C7 N2 124.3(3) . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
O4 C10 C11 117.4(3) . . ?
O4 C10 C9 122.3(3) . . ?
C11 C10 C9 120.3(3) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
N3 C13 C14 122.7(3) . . ?
N3 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 117.1(3) . . ?
C14 C15 C18 121.2(3) . . ?
C16 C15 C18 121.6(3) . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N3 C17 C16 123.1(3) . . ?
N3 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N4 C18 C19 126.4(3) . . ?
N4 C18 C15 114.1(3) . . ?
C19 C18 C15 119.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 126.7(3) . . ?
N5 C20 C22 114.8(3) . . ?
C21 C20 C22 118.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C26 117.6(3) . . ?
C23 C22 C20 121.2(3) . . ?
C26 C22 C20 121.2(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N6 C24 C23 123.2(3) . . ?
N6 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N6 C25 C26 123.2(3) . . ?
N6 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C25 C26 C22 119.3(3) . . ?
C25 C26 H26 120.4 . . ?
C22 C26 H26 120.4 . . ?
C2S C1S H2S 109.5 . . ?
C2S C1S H3S 109.5 . . ?
H2S C1S H3S 109.5 . . ?
C2S C1S H1S 109.5 . . ?
H2S C1S H1S 109.5 . . ?
H3S C1S H1S 109.5 . . ?
N1S C2S C1S 179.1(6) . . ?

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
C4 N1 N2 C7 -177.2(3) . . . . ?
N6 Ag1 N3 C17 91.3(8) 1_556 . . . ?
Ag1 Ag1 N3 C17 -92.2(2) 2_766 . . . ?
N6 Ag1 N3 C13 -82.7(8) 1_556 . . . ?
Ag1 Ag1 N3 C13 93.9(2) 2_766 . . . ?
C18 N4 N5 C20 -177.6(3) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C6 C1 C2 S1 -179.5(3) . . . . ?
O2 S1 C2 C1 21.6(3) . . . . ?
O1 S1 C2 C1 142.4(3) . . . . ?
O3 S1 C2 C1 -98.6(3) . . . . ?
O2 S1 C2 C3 -159.1(3) . . . . ?
O1 S1 C2 C3 -38.3(3) . . . . ?
O3 S1 C2 C3 80.7(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
S1 C2 C3 C4 180.0(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C2 C3 C4 N1 177.4(3) . . . . ?
N2 N1 C4 C5 -178.9(3) . . . . ?
N2 N1 C4 C3 3.2(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
N1 C4 C5 C6 -177.0(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
N1 N2 C7 C8 175.9(3) . . . . ?
N1 N2 C7 C12 -2.2(5) . . . . ?
C12 C7 C8 C9 1.1(5) . . . . ?
N2 C7 C8 C9 -177.0(3) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C8 C9 C10 O4 175.9(3) . . . . ?
C8 C9 C10 C11 -3.1(5) . . . . ?
O4 C10 C11 C12 -176.1(3) . . . . ?
C9 C10 C11 C12 2.9(5) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C8 C7 C12 C11 -1.3(5) . . . . ?
N2 C7 C12 C11 176.6(3) . . . . ?
C17 N3 C13 C14 -1.7(5) . . . . ?
Ag1 N3 C13 C14 172.6(3) . . . . ?
N3 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C13 C14 C15 C18 180.0(3) . . . . ?
C14 C15 C16 C17 -2.3(5) . . . . ?
C18 C15 C16 C17 179.1(3) . . . . ?
C13 N3 C17 C16 0.7(5) . . . . ?
Ag1 N3 C17 C16 -173.4(2) . . . . ?
C15 C16 C17 N3 1.3(5) . . . . ?
N5 N4 C18 C19 2.6(5) . . . . ?
N5 N4 C18 C15 -178.5(3) . . . . ?
C14 C15 C18 N4 8.3(5) . . . . ?
C16 C15 C18 N4 -173.3(3) . . . . ?
C14 C15 C18 C19 -172.8(3) . . . . ?
C16 C15 C18 C19 5.7(5) . . . . ?
N4 N5 C20 C21 1.4(5) . . . . ?
N4 N5 C20 C22 -178.4(3) . . . . ?
N5 C20 C22 C23 -13.8(5) . . . . ?
C21 C20 C22 C23 166.4(3) . . . . ?
N5 C20 C22 C26 164.7(3) . . . . ?
C21 C20 C22 C26 -15.2(5) . . . . ?
C26 C22 C23 C24 -0.9(5) . . . . ?
C20 C22 C23 C24 177.6(3) . . . . ?
C25 N6 C24 C23 3.4(5) . . . . ?
Ag1 N6 C24 C23 -168.1(2) 1_554 . . . ?
C22 C23 C24 N6 -2.0(5) . . . . ?
C24 N6 C25 C26 -2.0(5) . . . . ?
Ag1 N6 C25 C26 169.1(2) 1_554 . . . ?
N6 C25 C26 C22 -0.8(5) . . . . ?
C23 C22 C26 C25 2.2(5) . . . . ?
C20 C22 C26 C25 -176.3(3) . . . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.102
_diffrn_measured_fraction_theta_max 0.908
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
