# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1035516'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 Ag N7 O4'
_chemical_formula_weight         488.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   31.370(3)
_cell_length_b                   31.370(3)
_cell_length_c                   7.8467(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7721.8(16)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6698
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      25.85

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3904
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.652360
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18793
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3381
_reflns_number_gt                2848
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0853P)²+10.5652P] 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         3381
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.813897(10) 0.799467(10) -0.07647(4) 0.04647(17) Uani 1 1 d . . .
O1 O 0.80826(14) 0.85799(12) -0.2749(5) 0.0809(11) Uani 1 1 d . . .
H1A H 0.8242 0.8796 -0.2589 0.121 Uiso 1 1 d R . .
H1B H 0.7837 0.8630 -0.3164 0.121 Uiso 1 1 d R . .
N1 N 0.74874(10) 0.77539(11) 0.0138(5) 0.0438(8) Uani 1 1 d . . .
N2 N 0.89850(10) 0.73337(10) 0.2317(5) 0.0432(8) Uani 1 1 d . . .
N3 N 0.93303(11) 0.75465(11) 0.1682(5) 0.0459(8) Uani 1 1 d . . .
N4 N 0.88425(9) 0.80214(9) 0.2315(4) 0.0347(7) Uani 1 1 d . . .
N5 N 0.86437(10) 0.75853(11) -0.1932(4) 0.0418(8) Uani 1 1 d . . .
N6 N 0.83095(10) 0.84852(10) 0.1408(4) 0.0387(7) Uani 1 1 d . . .
C1 C 0.80955(13) 0.71238(13) 0.3003(6) 0.0448(9) Uani 1 1 d . . .
H1 H 0.8228 0.6947 0.2214 0.054 Uiso 1 1 calc R . .
C2 C 0.72757(13) 0.79945(13) 0.1271(6) 0.0485(10) Uani 1 1 d . . .
H2 H 0.7391 0.8257 0.1571 0.058 Uiso 1 1 calc R . .
C3 C 0.73141(12) 0.73801(13) -0.0250(5) 0.0423(9) Uani 1 1 d . . .
H3 H 0.7458 0.7206 -0.1018 0.051 Uiso 1 1 calc R . .
C4 C 0.80637(12) 0.77640(13) 0.4587(5) 0.0406(9) Uani 1 1 d . . .
H4 H 0.8173 0.8028 0.4907 0.049 Uiso 1 1 calc R . .
C5 C 0.82787(12) 0.75120(12) 0.3440(5) 0.0360(8) Uani 1 1 d . . .
C6 C 0.86923(11) 0.76181(11) 0.2695(5) 0.0357(8) Uani 1 1 d . . .
C7 C 0.92423(12) 0.79558(12) 0.1669(5) 0.0384(8) Uani 1 1 d . . .
C8 C 0.95247(12) 0.82765(12) 0.0938(5) 0.0375(8) Uani 1 1 d . . .
C9 C 0.92916(13) 0.74610(13) -0.3464(5) 0.0431(9) Uani 1 1 d . . .
H9 H 0.9533 0.7573 -0.3990 0.052 Uiso 1 1 calc R . .
C10 C 0.90005(13) 0.77266(12) -0.2707(6) 0.0434(9) Uani 1 1 d . . .
H10 H 0.9052 0.8019 -0.2729 0.052 Uiso 1 1 calc R . .
C11 C 0.85827(13) 0.71662(13) -0.1914(6) 0.0454(10) Uani 1 1 d . . .
H11 H 0.8339 0.7062 -0.1384 0.055 Uiso 1 1 calc R . .
C12 C 0.88578(13) 0.68771(13) -0.2630(6) 0.0442(9) Uani 1 1 d . . .
H12 H 0.8800 0.6587 -0.2575 0.053 Uiso 1 1 calc R . .
C13 C 0.86215(11) 0.84191(11) 0.2503(5) 0.0346(8) Uani 1 1 d . . .
C14 C 0.87489(15) 0.87022(14) 0.3725(6) 0.0483(10) Uani 1 1 d . . .
H14 H 0.8973 0.8641 0.4463 0.058 Uiso 1 1 calc R . .
C15 C 0.85297(18) 0.90833(16) 0.3814(7) 0.0613(12) Uani 1 1 d . . .
H15 H 0.8601 0.9285 0.4635 0.074 Uiso 1 1 calc R . .
C16 C 0.82096(16) 0.91611(14) 0.2696(8) 0.0607(13) Uani 1 1 d . . .
H16 H 0.8063 0.9419 0.2727 0.073 Uiso 1 1 calc R . .
C17 C 0.81049(15) 0.88571(14) 0.1526(7) 0.0545(11) Uani 1 1 d . . .
H17 H 0.7881 0.8911 0.0779 0.065 Uiso 1 1 calc R . .
N7 N 0.7940(2) 0.1256(2) 0.0689(9) 0.0963(18) Uani 1 1 d . . .
O2 O 0.7673(3) 0.1325(4) -0.0256(15) 0.223(5) Uani 1 1 d . . .
O3 O 0.7800(3) 0.1381(4) 0.2077(13) 0.202(4) Uani 1 1 d . . .
O4 O 0.83154(18) 0.1237(2) 0.0339(9) 0.127(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
Ag1 N5 2.235(3) . ?
Ag1 N1 2.291(3) . ?
Ag1 N6 2.358(3) . ?
Ag1 O1 2.414(4) . ?
O1 H1A 0.8509 . ?
O1 H1B 0.8509 . ?
N1 C3 1.328(5) . ?
N1 C2 1.342(6) . ?
N2 C6 1.314(5) . ?
N2 N3 1.366(5) . ?
N3 C7 1.313(5) . ?
N4 C7 1.368(5) . ?
N4 C6 1.383(5) . ?
N4 C13 1.435(5) . ?
N5 C11 1.329(5) . ?
N5 C10 1.349(5) . ?
N6 C13 1.318(5) . ?
N6 C17 1.335(5) . ?
C1 C2 1.348(6) 13_665 ?
C1 C5 1.390(6) . ?
C1 H1 0.9300 . ?
C2 C1 1.348(6) 13_665 ?
C2 H2 0.9300 . ?
C3 C4 1.371(6) 13_665 ?
C3 H3 0.9300 . ?
C4 C3 1.371(6) 13_665 ?
C4 C5 1.374(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.461(5) . ?
C7 C8 1.458(5) . ?
C8 C9 1.385(6) 11_675 ?
C8 C12 1.390(6) 11_675 ?
C9 C10 1.371(6) . ?
C9 C8 1.385(6) 16_755 ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9300 . ?
C12 C8 1.390(6) 16_755 ?
C12 H12 0.9300 . ?
C13 C14 1.367(6) . ?
C14 C15 1.381(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.355(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
N7 O2 1.139(10) . ?
N7 O4 1.211(8) . ?
N7 O3 1.238(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ag1 N1 124.70(13) . . ?
N5 Ag1 N6 120.71(11) . . ?
N1 Ag1 N6 101.18(12) . . ?
N5 Ag1 O1 102.96(15) . . ?
N1 Ag1 O1 112.63(14) . . ?
N6 Ag1 O1 89.25(13) . . ?
Ag1 O1 H1A 117.8 . . ?
Ag1 O1 H1B 116.9 . . ?
H1A O1 H1B 116.3 . . ?
C3 N1 C2 116.5(3) . . ?
C3 N1 Ag1 125.8(3) . . ?
C2 N1 Ag1 117.4(3) . . ?
C6 N2 N3 107.7(3) . . ?
C7 N3 N2 108.3(3) . . ?
C7 N4 C6 104.8(3) . . ?
C7 N4 C13 127.7(3) . . ?
C6 N4 C13 127.5(3) . . ?
C11 N5 C10 116.7(3) . . ?
C11 N5 Ag1 117.5(3) . . ?
C10 N5 Ag1 125.7(3) . . ?
C13 N6 C17 116.7(4) . . ?
C13 N6 Ag1 122.5(2) . . ?
C17 N6 Ag1 120.8(3) . . ?
C2 C1 C5 119.6(4) 13_665 . ?
C2 C1 H1 120.2 13_665 . ?
C5 C1 H1 120.2 . . ?
N1 C2 C1 123.5(4) . 13_665 ?
N1 C2 H2 118.2 . . ?
C1 C2 H2 118.2 13_665 . ?
N1 C3 C4 123.9(4) . 13_665 ?
N1 C3 H3 118.0 . . ?
C4 C3 H3 118.0 13_665 . ?
C3 C4 C5 118.9(4) 13_665 . ?
C3 C4 H4 120.6 13_665 . ?
C5 C4 H4 120.6 . . ?
C4 C5 C1 117.6(4) . . ?
C4 C5 C6 124.5(4) . . ?
C1 C5 C6 117.9(4) . . ?
N2 C6 N4 109.5(3) . . ?
N2 C6 C5 123.8(3) . . ?
N4 C6 C5 126.7(3) . . ?
N3 C7 N4 109.7(3) . . ?
N3 C7 C8 123.4(3) . . ?
N4 C7 C8 126.8(3) . . ?
C9 C8 C12 117.6(3) 11_675 11_675 ?
C9 C8 C7 119.2(3) 11_675 . ?
C12 C8 C7 123.1(3) 11_675 . ?
C10 C9 C8 119.4(4) . 16_755 ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 16_755 . ?
N5 C10 C9 123.2(4) . . ?
N5 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N5 C11 C12 124.0(4) . . ?
N5 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C8 119.1(4) . 16_755 ?
C11 C12 H12 120.5 . . ?
C8 C12 H12 120.5 16_755 . ?
N6 C13 C14 124.9(4) . . ?
N6 C13 N4 115.4(3) . . ?
C14 C13 N4 119.7(4) . . ?
C13 C14 C15 116.9(4) . . ?
C13 C14 H14 121.6 . . ?
C15 C14 H14 121.6 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N6 C17 C16 122.8(4) . . ?
N6 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
O2 N7 O4 125.2(9) . . ?
O2 N7 O3 104.5(9) . . ?
O4 N7 O3 124.1(8) . . ?

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 N1 C3 -14.8(4) . . . . ?
N6 Ag1 N1 C3 -155.1(3) . . . . ?
O1 Ag1 N1 C3 111.0(3) . . . . ?
N5 Ag1 N1 C2 159.4(3) . . . . ?
N6 Ag1 N1 C2 19.0(3) . . . . ?
O1 Ag1 N1 C2 -74.9(3) . . . . ?
C6 N2 N3 C7 -0.5(5) . . . . ?
N1 Ag1 N5 C11 -8.5(4) . . . . ?
N6 Ag1 N5 C11 124.7(3) . . . . ?
O1 Ag1 N5 C11 -138.3(3) . . . . ?
N1 Ag1 N5 C10 169.2(3) . . . . ?
N6 Ag1 N5 C10 -57.5(4) . . . . ?
O1 Ag1 N5 C10 39.4(4) . . . . ?
N5 Ag1 N6 C13 -30.8(3) . . . . ?
N1 Ag1 N6 C13 111.6(3) . . . . ?
O1 Ag1 N6 C13 -135.4(3) . . . . ?
N5 Ag1 N6 C17 145.7(3) . . . . ?
N1 Ag1 N6 C17 -71.9(3) . . . . ?
O1 Ag1 N6 C17 41.0(3) . . . . ?
C3 N1 C2 C1 -0.4(7) . . . 13_665 ?
Ag1 N1 C2 C1 -175.1(4) . . . 13_665 ?
C2 N1 C3 C4 1.1(6) . . . 13_665 ?
Ag1 N1 C3 C4 175.2(3) . . . 13_665 ?
C3 C4 C5 C1 0.7(6) 13_665 . . . ?
C3 C4 C5 C6 -177.2(4) 13_665 . . . ?
C2 C1 C5 C4 -1.3(6) 13_665 . . . ?
C2 C1 C5 C6 176.7(4) 13_665 . . . ?
N3 N2 C6 N4 -0.1(4) . . . . ?
N3 N2 C6 C5 -178.8(4) . . . . ?
C7 N4 C6 N2 0.6(4) . . . . ?
C13 N4 C6 N2 178.7(4) . . . . ?
C7 N4 C6 C5 179.3(4) . . . . ?
C13 N4 C6 C5 -2.6(6) . . . . ?
C4 C5 C6 N2 145.8(4) . . . . ?
C1 C5 C6 N2 -32.1(6) . . . . ?
C4 C5 C6 N4 -32.7(6) . . . . ?
C1 C5 C6 N4 149.4(4) . . . . ?
N2 N3 C7 N4 0.9(5) . . . . ?
N2 N3 C7 C8 -174.6(4) . . . . ?
C6 N4 C7 N3 -0.9(4) . . . . ?
C13 N4 C7 N3 -179.0(4) . . . . ?
C6 N4 C7 C8 174.4(4) . . . . ?
C13 N4 C7 C8 -3.7(6) . . . . ?
N3 C7 C8 C9 -30.7(6) . . . 11_675 ?
N4 C7 C8 C9 154.5(4) . . . 11_675 ?
N3 C7 C8 C12 146.0(4) . . . 11_675 ?
N4 C7 C8 C12 -28.8(6) . . . 11_675 ?
C11 N5 C10 C9 0.5(6) . . . . ?
Ag1 N5 C10 C9 -177.3(3) . . . . ?
C8 C9 C10 N5 -0.4(7) 16_755 . . . ?
C10 N5 C11 C12 -0.1(7) . . . . ?
Ag1 N5 C11 C12 177.8(4) . . . . ?
N5 C11 C12 C8 -0.3(7) . . . 16_755 ?
C17 N6 C13 C14 -0.3(6) . . . . ?
Ag1 N6 C13 C14 176.3(3) . . . . ?
C17 N6 C13 N4 -178.4(3) . . . . ?
Ag1 N6 C13 N4 -1.8(4) . . . . ?
C7 N4 C13 N6 106.3(4) . . . . ?
C6 N4 C13 N6 -71.4(5) . . . . ?
C7 N4 C13 C14 -71.9(5) . . . . ?
C6 N4 C13 C14 110.5(4) . . . . ?
N6 C13 C14 C15 0.5(7) . . . . ?
N4 C13 C14 C15 178.5(4) . . . . ?
C13 C14 C15 C16 -1.0(7) . . . . ?
C14 C15 C16 C17 1.3(8) . . . . ?
C13 N6 C17 C16 0.7(7) . . . . ?
Ag1 N6 C17 C16 -176.0(4) . . . . ?
C15 C16 C17 N6 -1.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.134

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1035517'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H15 Ag N7 O3.50'
_chemical_formula_weight         481.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   31.065(3)
_cell_length_b                   31.065(3)
_cell_length_c                   8.0003(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7720.4(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5509
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      24.87

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3872
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.786330
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19218
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3428
_reflns_number_gt                2762
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0516P)²+6.0383P] 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         3428
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.186296(8) 0.305623(9) 1.08931(4) 0.04790(12) Uani 1 1 d . . .
O1 O 0.16359(14) 0.37781(13) 1.2300(5) 0.1030(12) Uani 1 1 d . . .
O2 O 0.22702(12) 0.35869(12) 1.2577(5) 0.0930(10) Uani 1 1 d . . .
O3 O 0.29654(12) 0.35984(11) 0.4954(5) 0.1012(11) Uani 1 1 d . . .
H3A H 0.3172 0.3744 0.4548 0.152 Uiso 1 1 d R . .
H3B H 0.2756 0.3741 0.5353 0.152 Uiso 1 1 d R . .
O4 O 0.2386(5) 0.4761(3) 0.346(2) 0.241(8) Uani 0.50 1 d P . .
H4A H 0.2216 0.4705 0.4281 0.362 Uiso 0.50 1 d PR . .
H4B H 0.2618 0.4605 0.3432 0.362 Uiso 0.50 1 d PR . .
N1 N -0.01037(9) 0.38574(8) 1.0601(3) 0.0422(6) Uani 1 1 d . . .
N2 N 0.06745(9) 0.25558(9) 0.8346(4) 0.0465(7) Uani 1 1 d . . .
N3 N 0.10268(8) 0.23472(8) 0.7679(4) 0.0459(7) Uani 1 1 d . . .
N4 N 0.11614(7) 0.30411(8) 0.7705(3) 0.0344(6) Uani 1 1 d . . .
N5 N 0.25021(8) 0.22621(9) 0.5128(4) 0.0455(7) Uani 1 1 d . . .
N6 N 0.17085(8) 0.35119(8) 0.8495(3) 0.0413(6) Uani 1 1 d . . .
N7 N 0.19991(19) 0.38705(14) 1.2813(6) 0.0900(13) Uani 1 1 d . . .
C1 C 0.06168(10) 0.36492(10) 0.9950(4) 0.0431(8) Uani 1 1 d . . .
H1 H 0.0910 0.3705 1.0034 0.052 Uiso 1 1 calc R . .
C2 C 0.03202(11) 0.39243(11) 1.0673(4) 0.0459(8) Uani 1 1 d . . .
H2 H 0.0421 0.4166 1.1235 0.055 Uiso 1 1 calc R . .
C3 C -0.02395(10) 0.35063(11) 0.9781(4) 0.0457(8) Uani 1 1 d . . .
H3 H -0.0534 0.3456 0.9720 0.055 Uiso 1 1 calc R . .
C4 C 0.00299(10) 0.32187(10) 0.9034(4) 0.0420(8) Uani 1 1 d . . .
H4 H -0.0080 0.2978 0.8488 0.050 Uiso 1 1 calc R . .
C5 C 0.04714(10) 0.32899(10) 0.9101(4) 0.0375(7) Uani 1 1 d . . .
C6 C 0.07610(10) 0.29673(10) 0.8368(4) 0.0378(7) Uani 1 1 d . . .
C7 C 0.13146(10) 0.26412(9) 0.7305(4) 0.0363(7) Uani 1 1 d . . .
C8 C 0.17311(10) 0.25339(10) 0.6560(4) 0.0361(7) Uani 1 1 d . . .
C9 C 0.19250(10) 0.21533(10) 0.7043(4) 0.0427(8) Uani 1 1 d . . .
H9 H 0.1799 0.1982 0.7862 0.051 Uiso 1 1 calc R . .
C10 C 0.23019(11) 0.20310(11) 0.6312(5) 0.0474(8) Uani 1 1 d . . .
H10 H 0.2427 0.1773 0.6652 0.057 Uiso 1 1 calc R . .
C11 C 0.23188(10) 0.26336(11) 0.4686(4) 0.0442(8) Uani 1 1 d . . .
H11 H 0.2455 0.2801 0.3882 0.053 Uiso 1 1 calc R . .
C12 C 0.19360(10) 0.27819(11) 0.5366(4) 0.0412(7) Uani 1 1 d . . .
H12 H 0.1819 0.3043 0.5024 0.049 Uiso 1 1 calc R . .
C13 C 0.13774(9) 0.34479(9) 0.7500(4) 0.0336(7) Uani 1 1 d . . .
C14 C 0.19088(12) 0.38904(12) 0.8348(5) 0.0537(9) Uani 1 1 d . . .
H14 H 0.2142 0.3946 0.9041 0.064 Uiso 1 1 calc R . .
C15 C 0.17865(12) 0.42007(12) 0.7223(6) 0.0595(10) Uani 1 1 d . . .
H15 H 0.1935 0.4460 0.7157 0.071 Uiso 1 1 calc R . .
C16 C 0.14435(13) 0.41228(12) 0.6202(5) 0.0584(10) Uani 1 1 d . . .
H16 H 0.1356 0.4328 0.5428 0.070 Uiso 1 1 calc R . .
C17 C 0.12285(11) 0.37358(11) 0.6333(4) 0.0467(8) Uani 1 1 d . . .
H17 H 0.0993 0.3673 0.5659 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.256(3) 15_557 ?
Ag1 N5 2.353(3) 13_556 ?
Ag1 N6 2.432(3) . ?
Ag1 O2 2.476(3) . ?
O1 N7 1.234(5) . ?
O2 N7 1.233(5) . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8501 . ?
O4 H4A 0.8572 . ?
O4 H4B 0.8686 . ?
N1 C2 1.334(4) . ?
N1 C3 1.341(4) . ?
N1 Ag1 2.256(3) 12_668 ?
N2 C6 1.307(4) . ?
N2 N3 1.379(4) . ?
N3 C7 1.313(4) . ?
N4 C7 1.368(4) . ?
N4 C6 1.372(4) . ?
N4 C13 1.440(4) . ?
N5 C11 1.334(4) . ?
N5 C10 1.341(4) . ?
N5 Ag1 2.353(3) 13_556 ?
N6 C13 1.316(4) . ?
N6 C14 1.335(4) . ?
C1 C5 1.383(4) . ?
C1 C2 1.384(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.362(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.468(4) . ?
C7 C8 1.463(4) . ?
C8 C9 1.382(4) . ?
C8 C12 1.383(4) . ?
C9 C10 1.363(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C17 1.373(4) . ?
C14 C15 1.372(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N5 116.46(10) 15_557 13_556 ?
N1 Ag1 N6 120.45(9) 15_557 . ?
N5 Ag1 N6 97.82(10) 13_556 . ?
N1 Ag1 O2 125.18(12) 15_557 . ?
N5 Ag1 O2 92.32(11) 13_556 . ?
N6 Ag1 O2 98.19(11) . . ?
N7 O2 Ag1 102.1(3) . . ?
H3A O3 H3B 116.4 . . ?
H4A O4 H4B 114.8 . . ?
C2 N1 C3 117.3(3) . . ?
C2 N1 Ag1 119.4(2) . 12_668 ?
C3 N1 Ag1 123.0(2) . 12_668 ?
C6 N2 N3 107.6(2) . . ?
C7 N3 N2 107.6(2) . . ?
C7 N4 C6 104.7(2) . . ?
C7 N4 C13 127.4(2) . . ?
C6 N4 C13 127.8(2) . . ?
C11 N5 C10 116.9(3) . . ?
C11 N5 Ag1 129.0(2) . 13_556 ?
C10 N5 Ag1 114.2(2) . 13_556 ?
C13 N6 C14 116.3(3) . . ?
C13 N6 Ag1 122.9(2) . . ?
C14 N6 Ag1 119.4(2) . . ?
O2 N7 O1 114.0(4) . . ?
C5 C1 C2 119.1(3) . . ?
C5 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
N1 C2 C1 122.9(3) . . ?
N1 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
N1 C3 C4 123.7(3) . . ?
N1 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C1 C5 C4 118.0(3) . . ?
C1 C5 C6 123.1(3) . . ?
C4 C5 C6 118.7(3) . . ?
N2 C6 N4 110.2(3) . . ?
N2 C6 C5 123.2(3) . . ?
N4 C6 C5 126.6(3) . . ?
N3 C7 N4 110.0(3) . . ?
N3 C7 C8 122.5(3) . . ?
N4 C7 C8 127.6(3) . . ?
C9 C8 C12 118.0(3) . . ?
C9 C8 C7 117.8(3) . . ?
C12 C8 C7 124.2(3) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N5 C10 C9 123.5(3) . . ?
N5 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N5 C11 C12 123.3(3) . . ?
N5 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C8 C12 C11 118.7(3) . . ?
C8 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N6 C13 C17 125.2(3) . . ?
N6 C13 N4 115.3(3) . . ?
C17 C13 N4 119.5(3) . . ?
N6 C14 C15 123.2(3) . . ?
N6 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C13 C17 C16 117.1(3) . . ?
C13 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ag1 O2 N7 -75.1(3) 15_557 . . . ?
N5 Ag1 O2 N7 159.9(3) 13_556 . . . ?
N6 Ag1 O2 N7 61.7(3) . . . . ?
C6 N2 N3 C7 -0.5(4) . . . . ?
N1 Ag1 N6 C13 -15.4(3) 15_557 . . . ?
N5 Ag1 N6 C13 111.7(3) 13_556 . . . ?
O2 Ag1 N6 C13 -154.8(3) . . . . ?
N1 Ag1 N6 C14 150.8(3) 15_557 . . . ?
N5 Ag1 N6 C14 -82.2(3) 13_556 . . . ?
O2 Ag1 N6 C14 11.4(3) . . . . ?
Ag1 O2 N7 O1 6.0(5) . . . . ?
C3 N1 C2 C1 -0.1(5) . . . . ?
Ag1 N1 C2 C1 -174.0(3) 12_668 . . . ?
C5 C1 C2 N1 0.5(5) . . . . ?
C2 N1 C3 C4 0.1(5) . . . . ?
Ag1 N1 C3 C4 173.8(3) 12_668 . . . ?
N1 C3 C4 C5 -0.5(5) . . . . ?
C2 C1 C5 C4 -0.9(5) . . . . ?
C2 C1 C5 C6 -176.7(3) . . . . ?
C3 C4 C5 C1 0.9(5) . . . . ?
C3 C4 C5 C6 176.9(3) . . . . ?
N3 N2 C6 N4 1.0(4) . . . . ?
N3 N2 C6 C5 -175.8(3) . . . . ?
C7 N4 C6 N2 -1.0(3) . . . . ?
C13 N4 C6 N2 179.9(3) . . . . ?
C7 N4 C6 C5 175.6(3) . . . . ?
C13 N4 C6 C5 -3.5(5) . . . . ?
C1 C5 C6 N2 143.7(3) . . . . ?
C4 C5 C6 N2 -32.1(5) . . . . ?
C1 C5 C6 N4 -32.5(5) . . . . ?
C4 C5 C6 N4 151.7(3) . . . . ?
N2 N3 C7 N4 -0.1(4) . . . . ?
N2 N3 C7 C8 -179.8(3) . . . . ?
C6 N4 C7 N3 0.6(4) . . . . ?
C13 N4 C7 N3 179.7(3) . . . . ?
C6 N4 C7 C8 -179.7(3) . . . . ?
C13 N4 C7 C8 -0.6(5) . . . . ?
N3 C7 C8 C9 -34.8(5) . . . . ?
N4 C7 C8 C9 145.6(3) . . . . ?
N3 C7 C8 C12 143.0(3) . . . . ?
N4 C7 C8 C12 -36.6(5) . . . . ?
C12 C8 C9 C10 -1.4(5) . . . . ?
C7 C8 C9 C10 176.5(3) . . . . ?
C11 N5 C10 C9 1.1(5) . . . . ?
Ag1 N5 C10 C9 -178.6(3) 13_556 . . . ?
C8 C9 C10 N5 0.2(5) . . . . ?
C10 N5 C11 C12 -1.1(5) . . . . ?
Ag1 N5 C11 C12 178.6(2) 13_556 . . . ?
C9 C8 C12 C11 1.4(5) . . . . ?
C7 C8 C12 C11 -176.4(3) . . . . ?
N5 C11 C12 C8 -0.1(5) . . . . ?
C14 N6 C13 C17 0.6(5) . . . . ?
Ag1 N6 C13 C17 167.1(3) . . . . ?
C14 N6 C13 N4 -178.8(3) . . . . ?
Ag1 N6 C13 N4 -12.2(4) . . . . ?
C7 N4 C13 N6 -69.4(4) . . . . ?
C6 N4 C13 N6 109.5(4) . . . . ?
C7 N4 C13 C17 111.2(4) . . . . ?
C6 N4 C13 C17 -69.9(4) . . . . ?
C13 N6 C14 C15 -0.6(6) . . . . ?
Ag1 N6 C14 C15 -167.6(3) . . . . ?
N6 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
N6 C13 C17 C16 -0.2(5) . . . . ?
N4 C13 C17 C16 179.1(3) . . . . ?
C15 C16 C17 C13 -0.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1035518'
_audit_update_record             
;
2014-11-24 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H14 Ag F3 N6 O3'
_chemical_formula_weight         539.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

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

_cell_length_a                   22.8131(6)
_cell_length_b                   22.8131(6)
_cell_length_c                   7.7879(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4053.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2878
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      22.11

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.725580
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20158
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3588
_reflns_number_gt                2223
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0381P)²+7.9232P] 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         3588
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.511675(17) 0.626870(18) 0.23171(6) 0.05948(17) Uani 1 1 d . . .
O1 O 0.4552(2) 0.7552(3) 0.1621(7) 0.1106(19) Uani 1 1 d . . .
O2 O 0.4265(2) 0.6641(3) 0.0997(7) 0.1101(19) Uani 1 1 d . . .
N1 N 0.60404(17) 0.63006(18) 0.1380(6) 0.0492(11) Uani 1 1 d . . .
N2 N 0.66760(17) 0.63088(18) 0.5731(6) 0.0555(12) Uani 1 1 d . . .
N3 N 0.68126(17) 0.68734(18) 0.5239(6) 0.0565(12) Uani 1 1 d . . .
N4 N 0.58650(15) 0.68269(16) 0.5763(5) 0.0411(10) Uani 1 1 d . . .
N5 N 0.47310(19) 0.53291(18) 0.2789(6) 0.0567(12) Uani 1 1 d . . .
N6 N 0.48732(16) 0.67449(16) 0.5041(5) 0.0411(9) Uani 1 1 d . . .
F1 F 0.3265(2) 0.7074(3) -0.0213(8) 0.146(2) Uani 1 1 d . . .
F2 F 0.3514(2) 0.7890(2) 0.0408(9) 0.156(2) Uani 1 1 d . . .
F3 F 0.3262(2) 0.7307(3) 0.2343(7) 0.178(3) Uani 1 1 d . . .
C1 C 0.6956(2) 0.5807(2) 0.1040(7) 0.0476(13) Uani 1 1 d . . .
H1 H 0.7177 0.5470 0.1214 0.051(14) Uiso 1 1 calc R . .
C2 C 0.6379(2) 0.5826(2) 0.1548(7) 0.0522(14) Uani 1 1 d . . .
H2 H 0.6216 0.5491 0.2034 0.042(13) Uiso 1 1 calc R . .
C3 C 0.6288(2) 0.6774(2) 0.0677(7) 0.0519(14) Uani 1 1 d . . .
H3 H 0.6065 0.7113 0.0578 0.053(15) Uiso 1 1 calc R . .
C4 C 0.6856(2) 0.6786(2) 0.0093(7) 0.0503(13) Uani 1 1 d . . .
H4 H 0.7005 0.7123 -0.0418 0.055(15) Uiso 1 1 calc R . .
C5 C 0.7206(2) 0.62918(19) 0.0271(6) 0.0411(11) Uani 1 1 d . . .
C6 C 0.6328(2) 0.7176(2) 0.5271(7) 0.0463(13) Uani 1 1 d . . .
C7 C 0.6111(2) 0.6285(2) 0.6025(7) 0.0457(12) Uani 1 1 d . . .
C8 C 0.4195(2) 0.4257(2) 0.3496(7) 0.0442(12) Uani 1 1 d . . .
C9 C 0.3968(2) 0.4776(2) 0.4119(7) 0.0561(14) Uani 1 1 d . . .
H9 H 0.3631 0.4774 0.4791 0.065(17) Uiso 1 1 calc R . .
C10 C 0.4244(2) 0.5295(2) 0.3740(9) 0.0659(16) Uani 1 1 d . . .
H10 H 0.4083 0.5640 0.4165 0.071(18) Uiso 1 1 calc R . .
C11 C 0.4942(2) 0.4823(2) 0.2172(7) 0.0533(14) Uani 1 1 d . . .
H11 H 0.5276 0.4835 0.1491 0.048(14) Uiso 1 1 calc R . .
C12 C 0.4690(2) 0.4282(2) 0.2492(7) 0.0476(12) Uani 1 1 d . . .
H12 H 0.4852 0.3942 0.2037 0.059(16) Uiso 1 1 calc R . .
C13 C 0.52683(19) 0.70067(19) 0.6027(6) 0.0389(11) Uani 1 1 d . . .
C14 C 0.4314(2) 0.6910(2) 0.5269(7) 0.0503(13) Uani 1 1 d . . .
H14 H 0.4025 0.6729 0.4613 0.044(14) Uiso 1 1 calc R . .
C15 C 0.4150(2) 0.7329(2) 0.6414(7) 0.0565(14) Uani 1 1 d . . .
H15 H 0.3757 0.7429 0.6532 0.073(18) Uiso 1 1 calc R . .
C16 C 0.4567(2) 0.7602(2) 0.7394(7) 0.0582(14) Uani 1 1 d . . .
H16 H 0.4462 0.7897 0.8160 0.061(16) Uiso 1 1 calc R . .
C17 C 0.5145(2) 0.7433(2) 0.7224(7) 0.0497(13) Uani 1 1 d . . .
H17 H 0.5439 0.7600 0.7892 0.049(14) Uiso 1 1 calc R . .
C18 C 0.4203(3) 0.7167(4) 0.1215(9) 0.084(2) Uani 1 1 d . . .
C19 C 0.3561(3) 0.7377(4) 0.0996(11) 0.087(2) Uani 1 1 d . . .
O3 O 0.4310(3) 0.8720(3) 0.3446(14) 0.206(4) Uani 1 1 d . . .
H3A H 0.4153 0.8407 0.3067 0.309 Uiso 1 1 d R . .
H3B H 0.4432 0.8711 0.4477 0.309 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.231(4) . ?
Ag1 N5 2.346(4) . ?
Ag1 O2 2.356(5) . ?
Ag1 N6 2.447(4) . ?
O1 C18 1.226(9) . ?
O2 C18 1.222(9) . ?
N1 C3 1.336(6) . ?
N1 C2 1.336(6) . ?
N2 C7 1.311(6) . ?
N2 N3 1.379(5) . ?
N3 C6 1.304(6) . ?
N4 C7 1.373(6) . ?
N4 C6 1.379(6) . ?
N4 C13 1.436(5) . ?
N5 C10 1.338(7) . ?
N5 C11 1.340(7) . ?
N6 C13 1.326(6) . ?
N6 C14 1.342(6) . ?
F1 C19 1.350(9) . ?
F2 C19 1.260(8) . ?
F3 C19 1.262(8) . ?
C1 C2 1.376(6) . ?
C1 C5 1.380(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.372(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.473(6) 8_756 ?
C6 C5 1.473(6) 7_576 ?
C7 C8 1.467(6) 5_666 ?
C8 C12 1.375(7) . ?
C8 C9 1.380(7) . ?
C8 C7 1.467(6) 5_666 ?
C9 C10 1.372(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C17 1.376(7) . ?
C14 C15 1.360(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.551(10) . ?
O3 H3A 0.8517 . ?
O3 H3B 0.8500 . ?

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 N5 115.80(15) . . ?
N1 Ag1 O2 128.63(18) . . ?
N5 Ag1 O2 95.05(19) . . ?
N1 Ag1 N6 118.92(14) . . ?
N5 Ag1 N6 100.64(15) . . ?
O2 Ag1 N6 91.78(16) . . ?
C18 O2 Ag1 112.9(5) . . ?
C3 N1 C2 116.7(4) . . ?
C3 N1 Ag1 124.1(3) . . ?
C2 N1 Ag1 119.2(3) . . ?
C7 N2 N3 108.1(4) . . ?
C6 N3 N2 107.4(4) . . ?
C7 N4 C6 104.5(4) . . ?
C7 N4 C13 128.5(4) . . ?
C6 N4 C13 127.0(4) . . ?
C10 N5 C11 116.5(5) . . ?
C10 N5 Ag1 116.9(3) . . ?
C11 N5 Ag1 126.7(4) . . ?
C13 N6 C14 116.3(4) . . ?
C13 N6 Ag1 123.2(3) . . ?
C14 N6 Ag1 117.0(3) . . ?
C2 C1 C5 119.7(4) . . ?
C2 C1 H1 120.2 . . ?
C5 C1 H1 120.2 . . ?
N1 C2 C1 123.4(5) . . ?
N1 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
N1 C3 C4 123.5(5) . . ?
N1 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C1 C5 C4 117.1(4) . . ?
C1 C5 C6 124.4(4) . 8_756 ?
C4 C5 C6 118.4(4) . 8_756 ?
N3 C6 N4 110.4(4) . . ?
N3 C6 C5 123.4(4) . 7_576 ?
N4 C6 C5 126.1(4) . 7_576 ?
N2 C7 N4 109.7(4) . . ?
N2 C7 C8 123.1(4) . 5_666 ?
N4 C7 C8 127.1(4) . 5_666 ?
C12 C8 C9 118.2(5) . . ?
C12 C8 C7 124.7(5) . 5_666 ?
C9 C8 C7 117.1(5) . 5_666 ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N5 C10 C9 123.4(5) . . ?
N5 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N5 C11 C12 123.7(5) . . ?
N5 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C8 C12 C11 118.7(5) . . ?
C8 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N6 C13 C17 124.9(4) . . ?
N6 C13 N4 115.6(4) . . ?
C17 C13 N4 119.5(4) . . ?
N6 C14 C15 123.0(5) . . ?
N6 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C13 C17 C16 117.2(5) . . ?
C13 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
O2 C18 O1 131.7(8) . . ?
O2 C18 C19 113.4(8) . . ?
O1 C18 C19 114.9(8) . . ?
F2 C19 F3 112.0(7) . . ?
F2 C19 F1 100.3(7) . . ?
F3 C19 F1 104.1(8) . . ?
F2 C19 C18 114.0(7) . . ?
F3 C19 C18 112.3(7) . . ?
F1 C19 C18 113.1(7) . . ?
H3A O3 H3B 116.5 . . ?

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 Ag1 O2 C18 -80.3(6) . . . . ?
N5 Ag1 O2 C18 150.6(5) . . . . ?
N6 Ag1 O2 C18 49.8(5) . . . . ?
N5 Ag1 N1 C3 164.2(4) . . . . ?
O2 Ag1 N1 C3 43.4(5) . . . . ?
N6 Ag1 N1 C3 -75.8(5) . . . . ?
N5 Ag1 N1 C2 -17.3(5) . . . . ?
O2 Ag1 N1 C2 -138.0(4) . . . . ?
N6 Ag1 N1 C2 102.8(4) . . . . ?
C7 N2 N3 C6 0.8(6) . . . . ?
N1 Ag1 N5 C10 163.7(4) . . . . ?
O2 Ag1 N5 C10 -58.6(4) . . . . ?
N6 Ag1 N5 C10 34.1(4) . . . . ?
N1 Ag1 N5 C11 -17.8(5) . . . . ?
O2 Ag1 N5 C11 119.8(5) . . . . ?
N6 Ag1 N5 C11 -147.4(4) . . . . ?
N1 Ag1 N6 C13 -2.3(4) . . . . ?
N5 Ag1 N6 C13 125.3(3) . . . . ?
O2 Ag1 N6 C13 -139.3(4) . . . . ?
N1 Ag1 N6 C14 156.0(3) . . . . ?
N5 Ag1 N6 C14 -76.5(4) . . . . ?
O2 Ag1 N6 C14 19.0(4) . . . . ?
C3 N1 C2 C1 0.0(8) . . . . ?
Ag1 N1 C2 C1 -178.7(4) . . . . ?
C5 C1 C2 N1 -1.8(9) . . . . ?
C2 N1 C3 C4 1.9(8) . . . . ?
Ag1 N1 C3 C4 -179.5(4) . . . . ?
N1 C3 C4 C5 -2.0(9) . . . . ?
C2 C1 C5 C4 1.7(8) . . . . ?
C2 C1 C5 C6 177.9(5) . . . 8_756 ?
C3 C4 C5 C1 0.1(8) . . . . ?
C3 C4 C5 C6 -176.4(5) . . . 8_756 ?
N2 N3 C6 N4 -0.4(6) . . . . ?
N2 N3 C6 C5 -176.4(5) . . . 7_576 ?
C7 N4 C6 N3 -0.1(6) . . . . ?
C13 N4 C6 N3 176.9(5) . . . . ?
C7 N4 C6 C5 175.8(5) . . . 7_576 ?
C13 N4 C6 C5 -7.3(8) . . . 7_576 ?
N3 N2 C7 N4 -0.9(6) . . . . ?
N3 N2 C7 C8 177.3(5) . . . 5_666 ?
C6 N4 C7 N2 0.6(6) . . . . ?
C13 N4 C7 N2 -176.3(5) . . . . ?
C6 N4 C7 C8 -177.5(5) . . . 5_666 ?
C13 N4 C7 C8 5.7(8) . . . 5_666 ?
C12 C8 C9 C10 -0.7(8) . . . . ?
C7 C8 C9 C10 178.6(5) 5_666 . . . ?
C11 N5 C10 C9 1.3(9) . . . . ?
Ag1 N5 C10 C9 179.8(5) . . . . ?
C8 C9 C10 N5 -0.3(9) . . . . ?
C10 N5 C11 C12 -1.1(8) . . . . ?
Ag1 N5 C11 C12 -179.6(4) . . . . ?
C9 C8 C12 C11 0.9(7) . . . . ?
C7 C8 C12 C11 -178.5(5) 5_666 . . . ?
N5 C11 C12 C8 0.1(8) . . . . ?
C14 N6 C13 C17 -0.9(7) . . . . ?
Ag1 N6 C13 C17 157.5(4) . . . . ?
C14 N6 C13 N4 -179.8(4) . . . . ?
Ag1 N6 C13 N4 -21.3(5) . . . . ?
C7 N4 C13 N6 -63.7(6) . . . . ?
C6 N4 C13 N6 120.1(5) . . . . ?
C7 N4 C13 C17 117.3(6) . . . . ?
C6 N4 C13 C17 -58.9(7) . . . . ?
C13 N6 C14 C15 1.2(7) . . . . ?
Ag1 N6 C14 C15 -158.6(4) . . . . ?
N6 C14 C15 C16 0.1(8) . . . . ?
C14 C15 C16 C17 -1.7(8) . . . . ?
N6 C13 C17 C16 -0.7(7) . . . . ?
N4 C13 C17 C16 178.2(4) . . . . ?
C15 C16 C17 C13 2.0(8) . . . . ?
Ag1 O2 C18 O1 19.5(11) . . . . ?
Ag1 O2 C18 C19 -158.0(5) . . . . ?
O2 C18 C19 F2 -147.9(8) . . . . ?
O1 C18 C19 F2 34.1(11) . . . . ?
O2 C18 C19 F3 83.3(10) . . . . ?
O1 C18 C19 F3 -94.6(10) . . . . ?
O2 C18 C19 F1 -34.2(10) . . . . ?
O1 C18 C19 F1 147.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.066

