# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_alb244(2a/b)
_database_code_depnum_ccdc_archive 'CCDC 1044757'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18.86 H19 Ag I0.14 N3.86'
_chemical_formula_sum            'C18.86 H19 Ag I0.14 N3.86'
_chemical_formula_weight         424.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   9.6546(2)
_cell_length_b                   10.6457(2)
_cell_length_c                   17.1150(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.385(2)
_cell_angle_gamma                90.00
_cell_volume                     1759.04(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10110
_cell_measurement_theta_min      3.0340
_cell_measurement_theta_max      28.2470

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2451
_exptl_crystal_size_mid          0.1972
_exptl_crystal_size_min          0.1125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             853.8
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 It is not clear from the data alone which way round the cyanide anion is bound 
 to the silver. We assume that the carbon atom is coordinated to the silver, 
 in analogy to pure 2a. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23920
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         28.29
_reflns_number_total             4362
_reflns_number_gt                3859
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0281P)²+1.7321P] 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         4362
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Ag Ag 0.396232(17) 0.863634(14) 0.000196(9) 0.01866(6) Uani 1 1 d . . .
I I 0.2156(2) 0.81530(18) -0.11200(13) 0.0248(7) Uani 0.1356(15) 1 d P A 1
C1 C 0.5273(2) 0.88434(19) 0.09710(13) 0.0173(4) Uani 1 1 d . A .
C2 C 0.5212(2) 0.96191(19) 0.16233(13) 0.0189(4) Uani 1 1 d . . .
C3 C 0.4186(2) 1.0594(2) 0.18163(13) 0.0223(5) Uani 1 1 d . A .
C4 C 0.2789(3) 1.0344(2) 0.16880(14) 0.0257(5) Uani 1 1 d . . .
H4 H 0.2513 0.9554 0.1481 0.031 Uiso 1 1 calc R A .
C5 C 0.1789(3) 1.1249(2) 0.18625(15) 0.0325(6) Uani 1 1 d . A .
H5 H 0.0835 1.1074 0.1778 0.039 Uiso 1 1 calc R . .
C6 C 0.2198(3) 1.2400(2) 0.21597(15) 0.0368(7) Uani 1 1 d . . .
H6 H 0.1518 1.3014 0.2282 0.044 Uiso 1 1 calc R A .
C7 C 0.3580(3) 1.2668(2) 0.22798(16) 0.0347(6) Uani 1 1 d . A .
H7 H 0.3847 1.3464 0.2481 0.042 Uiso 1 1 calc R . .
C8 C 0.4585(3) 1.1775(2) 0.21076(15) 0.0294(5) Uani 1 1 d . . .
H8 H 0.5537 1.1963 0.2187 0.035 Uiso 1 1 calc R A .
N1 N 0.64509(19) 0.81622(16) 0.11224(10) 0.0173(4) Uani 1 1 d . . .
C9 C 0.7007(2) 0.71563(19) 0.06500(12) 0.0170(4) Uani 1 1 d . A .
C10 C 0.8136(2) 0.7398(2) 0.01714(13) 0.0196(4) Uani 1 1 d . . .
C15 C 0.8855(3) 0.8651(2) 0.01712(15) 0.0278(5) Uani 1 1 d . A .
H15A H 0.9225 0.8826 0.0695 0.042 Uiso 1 1 calc R . .
H15B H 0.8193 0.9309 0.0024 0.042 Uiso 1 1 calc R . .
H15C H 0.9616 0.8636 -0.0205 0.042 Uiso 1 1 calc R . .
C11 C 0.8599(2) 0.6410(2) -0.02974(13) 0.0199(4) Uani 1 1 d . A .
H11 H 0.9361 0.6546 -0.0635 0.024 Uiso 1 1 calc R . .
C12 C 0.7973(2) 0.5231(2) -0.02842(13) 0.0197(4) Uani 1 1 d . . .
C16 C 0.8459(2) 0.4204(2) -0.08245(14) 0.0243(5) Uani 1 1 d . A .
H16A H 0.8082 0.4349 -0.1350 0.036 Uiso 1 1 calc R . .
H16B H 0.8139 0.3389 -0.0630 0.036 Uiso 1 1 calc R . .
H16C H 0.9474 0.4208 -0.0844 0.036 Uiso 1 1 calc R . .
C13 C 0.6887(2) 0.5027(2) 0.02321(13) 0.0199(4) Uani 1 1 d . A .
H13 H 0.6484 0.4214 0.0261 0.024 Uiso 1 1 calc R . .
C14 C 0.6370(2) 0.5982(2) 0.07096(12) 0.0180(4) Uani 1 1 d . . .
C17 C 0.5208(2) 0.5752(2) 0.12749(14) 0.0237(5) Uani 1 1 d . A .
H17A H 0.5506 0.5995 0.1802 0.036 Uiso 1 1 calc R . .
H17B H 0.4963 0.4858 0.1270 0.036 Uiso 1 1 calc R . .
H17C H 0.4400 0.6252 0.1120 0.036 Uiso 1 1 calc R . .
N2 N 0.7104(2) 0.84359(18) 0.17862(11) 0.0218(4) Uani 1 1 d . A .
N3 N 0.6320(2) 0.93307(17) 0.20859(11) 0.0219(4) Uani 1 1 d . A .
C18 C 0.6742(3) 0.9859(3) 0.28427(14) 0.0333(6) Uani 1 1 d . . .
H18A H 0.7277 1.0628 0.2758 0.050 Uiso 1 1 calc R A .
H18B H 0.7313 0.9246 0.3126 0.050 Uiso 1 1 calc R . .
H18C H 0.5916 1.0054 0.3150 0.050 Uiso 1 1 calc R . .
C19 C 0.2559(5) 0.8330(5) -0.0872(3) 0.0232(10) Uani 0.8644(15) 1 d P A 2
N4 N 0.1742(5) 0.8194(4) -0.1397(3) 0.0310(10) Uani 0.8644(15) 1 d 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
Ag C19 2.037(5) . ?
Ag C1 2.091(2) . ?
Ag I 2.636(2) . ?
C1 N1 1.372(3) . ?
C1 C2 1.390(3) . ?
C2 N3 1.361(3) . ?
C2 C3 1.474(3) . ?
C3 C4 1.390(3) . ?
C3 C8 1.405(3) . ?
C4 C5 1.398(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N1 N2 1.328(3) . ?
N1 C9 1.447(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.398(3) . ?
C10 C11 1.398(3) . ?
C10 C15 1.504(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 C16 1.508(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 C14 1.398(3) . ?
C13 H13 0.9500 . ?
C14 C17 1.506(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N2 N3 1.322(3) . ?
N3 C18 1.467(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.201(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Ag C1 174.22(16) . . ?
C1 Ag I 172.87(7) . . ?
N1 C1 C2 101.63(19) . . ?
N1 C1 Ag 126.18(15) . . ?
C2 C1 Ag 132.16(16) . . ?
N3 C2 C1 107.21(18) . . ?
N3 C2 C3 123.7(2) . . ?
C1 C2 C3 129.1(2) . . ?
C4 C3 C8 119.4(2) . . ?
C4 C3 C2 118.8(2) . . ?
C8 C3 C2 121.8(2) . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
N2 N1 C1 115.70(17) . . ?
N2 N1 C9 117.68(17) . . ?
C1 N1 C9 126.57(18) . . ?
C10 C9 C14 123.71(19) . . ?
C10 C9 N1 119.15(19) . . ?
C14 C9 N1 117.14(18) . . ?
C9 C10 C11 116.9(2) . . ?
C9 C10 C15 121.82(19) . . ?
C11 C10 C15 121.2(2) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C11 C10 121.9(2) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 118.60(19) . . ?
C11 C12 C16 120.4(2) . . ?
C13 C12 C16 121.0(2) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 C14 122.1(2) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C9 C14 C13 116.67(19) . . ?
C9 C14 C17 121.48(19) . . ?
C13 C14 C17 121.8(2) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 N2 N1 102.73(18) . . ?
N2 N3 C2 112.73(18) . . ?
N2 N3 C18 117.5(2) . . ?
C2 N3 C18 129.73(19) . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 Ag 177.5(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
N1 C1 C2 N3 -0.2(2) . . . . ?
Ag C1 C2 N3 177.97(15) . . . . ?
N1 C1 C2 C3 179.4(2) . . . . ?
Ag C1 C2 C3 -2.4(3) . . . . ?
N3 C2 C3 C4 -137.6(2) . . . . ?
C1 C2 C3 C4 42.9(3) . . . . ?
N3 C2 C3 C8 44.0(3) . . . . ?
C1 C2 C3 C8 -135.6(3) . . . . ?
C8 C3 C4 C5 -1.3(3) . . . . ?
C2 C3 C4 C5 -179.8(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C3 -0.5(4) . . . . ?
C4 C3 C8 C7 1.4(4) . . . . ?
C2 C3 C8 C7 179.8(2) . . . . ?
C2 C1 N1 N2 0.0(2) . . . . ?
Ag C1 N1 N2 -178.37(14) . . . . ?
C2 C1 N1 C9 177.33(19) . . . . ?
Ag C1 N1 C9 -1.0(3) . . . . ?
N2 N1 C9 C10 -80.1(2) . . . . ?
C1 N1 C9 C10 102.6(3) . . . . ?
N2 N1 C9 C14 99.4(2) . . . . ?
C1 N1 C9 C14 -77.9(3) . . . . ?
C14 C9 C10 C11 3.1(3) . . . . ?
N1 C9 C10 C11 -177.4(2) . . . . ?
C14 C9 C10 C15 -175.3(2) . . . . ?
N1 C9 C10 C15 4.2(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C15 C10 C11 C12 177.8(2) . . . . ?
C10 C11 C12 C13 -2.2(3) . . . . ?
C10 C11 C12 C16 177.2(2) . . . . ?
C11 C12 C13 C14 2.8(3) . . . . ?
C16 C12 C13 C14 -176.6(2) . . . . ?
C10 C9 C14 C13 -2.5(3) . . . . ?
N1 C9 C14 C13 178.00(19) . . . . ?
C10 C9 C14 C17 176.1(2) . . . . ?
N1 C9 C14 C17 -3.4(3) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
C12 C13 C14 C17 -179.1(2) . . . . ?
C1 N1 N2 N3 0.3(2) . . . . ?
C9 N1 N2 N3 -177.33(18) . . . . ?
N1 N2 N3 C2 -0.4(2) . . . . ?
N1 N2 N3 C18 179.52(19) . . . . ?
C1 C2 N3 N2 0.4(2) . . . . ?
C3 C2 N3 N2 -179.2(2) . . . . ?
C1 C2 N3 C18 -179.5(2) . . . . ?
C3 C2 N3 C18 0.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.087
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_alb325(2a)
_database_code_depnum_ccdc_archive 'CCDC 1044758'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H19 Ag N4'
_chemical_formula_sum            'C19 H19 Ag N4'
_chemical_formula_weight         411.25

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   9.59019(8)
_cell_length_b                   10.57651(9)
_cell_length_c                   17.1999(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1567(7)
_cell_angle_gamma                90.00
_cell_volume                     1744.59(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23402
_cell_measurement_theta_min      3.7160
_cell_measurement_theta_max      32.6840

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2190
_exptl_crystal_size_mid          0.1538
_exptl_crystal_size_min          0.0831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38715
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0178
_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       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         32.81
_reflns_number_total             6171
_reflns_number_gt                5642
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0197P)²+0.7395P] 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         6171
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0464
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_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
Ag Ag 0.397919(8) 0.134875(7) 0.998780(5) 0.01445(3) Uani 1 1 d . . .
C1 C 0.52880(11) 0.11630(10) 0.90272(6) 0.01375(18) Uani 1 1 d . . .
C2 C 0.52274(11) 0.03835(10) 0.83746(6) 0.01453(19) Uani 1 1 d . . .
C3 C 0.42097(12) -0.06055(10) 0.81774(6) 0.0165(2) Uani 1 1 d . . .
C4 C 0.27949(12) -0.03753(11) 0.83089(7) 0.0192(2) Uani 1 1 d . . .
H4 H 0.2508 0.0414 0.8518 0.023 Uiso 1 1 calc R . .
C5 C 0.18032(14) -0.12940(12) 0.81354(8) 0.0247(3) Uani 1 1 d . . .
H5 H 0.0843 -0.1132 0.8225 0.030 Uiso 1 1 calc R . .
C6 C 0.22239(15) -0.24494(13) 0.78308(8) 0.0281(3) Uani 1 1 d . . .
H6 H 0.1548 -0.3075 0.7707 0.034 Uiso 1 1 calc R . .
C7 C 0.36254(15) -0.26915(12) 0.77069(8) 0.0268(3) Uani 1 1 d . . .
H7 H 0.3906 -0.3486 0.7502 0.032 Uiso 1 1 calc R . .
C8 C 0.46239(13) -0.17800(11) 0.78802(7) 0.0219(2) Uani 1 1 d . . .
H8 H 0.5584 -0.1953 0.7797 0.026 Uiso 1 1 calc R . .
N1 N 0.64658(9) 0.18575(9) 0.88840(5) 0.01370(16) Uani 1 1 d . . .
C9 C 0.70197(11) 0.28684(10) 0.93575(6) 0.01341(18) Uani 1 1 d . . .
C10 C 0.81555(11) 0.26231(10) 0.98434(6) 0.01513(19) Uani 1 1 d . . .
C15 C 0.88696(13) 0.13592(11) 0.98493(8) 0.0227(2) Uani 1 1 d . . .
H15A H 0.8199 0.0702 0.9996 0.034 Uiso 1 1 calc R . .
H15B H 0.9638 0.1373 1.0226 0.034 Uiso 1 1 calc R . .
H15C H 0.9237 0.1177 0.9330 0.034 Uiso 1 1 calc R . .
C11 C 0.86161(12) 0.36135(10) 1.03142(7) 0.0162(2) Uani 1 1 d . . .
H11 H 0.9376 0.3473 1.0659 0.019 Uiso 1 1 calc R . .
C12 C 0.79925(11) 0.48027(10) 1.02926(6) 0.01514(19) Uani 1 1 d . . .
C16 C 0.84790(12) 0.58361(11) 1.08329(7) 0.0200(2) Uani 1 1 d . . .
H16A H 0.8109 0.5684 1.1355 0.030 Uiso 1 1 calc R . .
H16B H 0.8144 0.6655 1.0642 0.030 Uiso 1 1 calc R . .
H16C H 0.9500 0.5841 1.0853 0.030 Uiso 1 1 calc R . .
C13 C 0.68986(11) 0.50110(10) 0.97723(6) 0.01540(19) Uani 1 1 d . . .
H13 H 0.6493 0.5829 0.9742 0.018 Uiso 1 1 calc R . .
C14 C 0.63842(11) 0.40503(10) 0.92960(6) 0.01411(18) Uani 1 1 d . . .
C17 C 0.52081(12) 0.42787(11) 0.87291(7) 0.0184(2) Uani 1 1 d . . .
H17A H 0.5505 0.4033 0.8206 0.028 Uiso 1 1 calc R . .
H17B H 0.4959 0.5177 0.8732 0.028 Uiso 1 1 calc R . .
H17C H 0.4397 0.3774 0.8881 0.028 Uiso 1 1 calc R . .
N2 N 0.71159(10) 0.15954(9) 0.82203(6) 0.01679(18) Uani 1 1 d . . .
N3 N 0.63366(10) 0.06911(9) 0.79160(5) 0.01614(17) Uani 1 1 d . . .
C18 C 0.67523(14) 0.01812(13) 0.71623(7) 0.0248(2) Uani 1 1 d . . .
H18A H 0.7321 0.0806 0.6887 0.037 Uiso 1 1 calc R . .
H18B H 0.5918 -0.0011 0.6854 0.037 Uiso 1 1 calc R . .
H18C H 0.7296 -0.0593 0.7240 0.037 Uiso 1 1 calc R . .
C19 C 0.25533(12) 0.16469(11) 1.08730(7) 0.0181(2) Uani 1 1 d . . .
N4 N 0.17774(11) 0.17852(12) 1.13744(7) 0.0256(2) 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
Ag C19 2.0733(12) . ?
Ag C1 2.0869(11) . ?
C1 N1 1.3703(14) . ?
C1 C2 1.3938(15) . ?
C2 N3 1.3654(14) . ?
C2 C3 1.4698(15) . ?
C3 C4 1.3975(16) . ?
C3 C8 1.4012(17) . ?
C4 C5 1.3914(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3906(17) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N1 N2 1.3314(13) . ?
N1 C9 1.4443(13) . ?
C9 C14 1.3946(15) . ?
C9 C10 1.3954(15) . ?
C10 C11 1.3952(15) . ?
C10 C15 1.5020(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 C12 1.3931(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.3945(15) . ?
C12 C16 1.5078(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 C14 1.3945(15) . ?
C13 H13 0.9500 . ?
C14 C17 1.5084(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N2 N3 1.3210(13) . ?
N3 C18 1.4606(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.1499(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Ag C1 174.27(4) . . ?
N1 C1 C2 101.82(9) . . ?
N1 C1 Ag 126.14(8) . . ?
C2 C1 Ag 132.02(8) . . ?
N3 C2 C1 107.07(9) . . ?
N3 C2 C3 123.65(10) . . ?
C1 C2 C3 129.28(10) . . ?
C4 C3 C8 119.33(11) . . ?
C4 C3 C2 118.89(10) . . ?
C8 C3 C2 121.76(11) . . ?
C5 C4 C3 120.46(12) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.73(13) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 120.22(12) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.45(12) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 119.81(12) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
N2 N1 C1 115.51(9) . . ?
N2 N1 C9 117.73(9) . . ?
C1 N1 C9 126.69(9) . . ?
C14 C9 C10 123.53(10) . . ?
C14 C9 N1 117.44(9) . . ?
C10 C9 N1 119.03(10) . . ?
C11 C10 C9 116.96(10) . . ?
C11 C10 C15 121.38(10) . . ?
C9 C10 C15 121.65(10) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C11 C10 121.82(10) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 118.81(10) . . ?
C11 C12 C16 120.39(10) . . ?
C13 C12 C16 120.79(10) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C13 C12 121.75(10) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C9 117.05(10) . . ?
C13 C14 C17 121.72(10) . . ?
C9 C14 C17 121.22(10) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 N2 N1 102.99(9) . . ?
N2 N3 C2 112.61(9) . . ?
N2 N3 C18 117.62(10) . . ?
C2 N3 C18 129.78(10) . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 Ag 178.17(11) . . ?

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
N1 C1 C2 N3 -0.59(11) . . . . ?
Ag C1 C2 N3 177.96(8) . . . . ?
N1 C1 C2 C3 179.01(11) . . . . ?
Ag C1 C2 C3 -2.44(18) . . . . ?
N3 C2 C3 C4 -138.11(11) . . . . ?
C1 C2 C3 C4 42.35(17) . . . . ?
N3 C2 C3 C8 43.50(16) . . . . ?
C1 C2 C3 C8 -136.04(13) . . . . ?
C8 C3 C4 C5 -1.02(17) . . . . ?
C2 C3 C4 C5 -179.45(11) . . . . ?
C3 C4 C5 C6 0.14(18) . . . . ?
C4 C5 C6 C7 0.61(19) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C6 C7 C8 C3 -0.41(19) . . . . ?
C4 C3 C8 C7 1.15(18) . . . . ?
C2 C3 C8 C7 179.53(11) . . . . ?
C2 C1 N1 N2 0.47(12) . . . . ?
Ag C1 N1 N2 -178.19(7) . . . . ?
C2 C1 N1 C9 177.32(10) . . . . ?
Ag C1 N1 C9 -1.35(15) . . . . ?
N2 N1 C9 C14 98.24(12) . . . . ?
C1 N1 C9 C14 -78.54(14) . . . . ?
N2 N1 C9 C10 -81.26(13) . . . . ?
C1 N1 C9 C10 101.96(13) . . . . ?
C14 C9 C10 C11 3.21(16) . . . . ?
N1 C9 C10 C11 -177.32(10) . . . . ?
C14 C9 C10 C15 -175.64(11) . . . . ?
N1 C9 C10 C15 3.83(16) . . . . ?
C9 C10 C11 C12 -1.20(16) . . . . ?
C15 C10 C11 C12 177.65(11) . . . . ?
C10 C11 C12 C13 -1.46(17) . . . . ?
C10 C11 C12 C16 177.50(11) . . . . ?
C11 C12 C13 C14 2.33(16) . . . . ?
C16 C12 C13 C14 -176.62(10) . . . . ?
C12 C13 C14 C9 -0.48(16) . . . . ?
C12 C13 C14 C17 -179.54(10) . . . . ?
C10 C9 C14 C13 -2.39(16) . . . . ?
N1 C9 C14 C13 178.13(9) . . . . ?
C10 C9 C14 C17 176.67(10) . . . . ?
N1 C9 C14 C17 -2.81(15) . . . . ?
C1 N1 N2 N3 -0.15(12) . . . . ?
C9 N1 N2 N3 -177.29(9) . . . . ?
N1 N2 N3 C2 -0.27(12) . . . . ?
N1 N2 N3 C18 179.28(10) . . . . ?
C1 C2 N3 N2 0.57(13) . . . . ?
C3 C2 N3 N2 -179.05(10) . . . . ?
C1 C2 N3 C18 -178.90(11) . . . . ?
C3 C2 N3 C18 1.47(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.064
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
