# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_n150709a
_database_code_depnum_ccdc_archive 'CCDC 1439108'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Ag3 F9 N12 O10 S3'
_chemical_formula_weight         1309.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   20.2784(12)
_cell_length_b                   11.6978(7)
_cell_length_c                   20.6670(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.4640(10)
_cell_angle_gamma                90
_cell_volume                     4426.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7670
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.11

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   0.725
_exptl_transmission_factor_max   0.756
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.560
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15893
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         28.218
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.660
_diffrn_reflns_point_group_measured_fraction_full 0.694
_reflns_number_total             7207
_reflns_number_gt                6735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.324
_reflns_Friedel_fraction_max     0.323
_reflns_Friedel_fraction_full    0.388

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0290P)²+3.1235P] 
 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_abs_structure_details 
; 
 Flack x determined using 1540 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.009(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7207
_refine_ls_number_parameters     604
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_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 -0.01572(2) 0.35824(3) 0.13017(2) 0.01884(9) Uani 1 1 d . . . . .
Ag2 Ag 0.31954(2) 0.48743(3) 0.29374(2) 0.01962(9) Uani 1 1 d . . . . .
Ag3 Ag 0.67465(2) 0.38282(3) 0.46799(2) 0.02158(9) Uani 1 1 d . . . . .
S1 S 0.11753(6) 0.29882(11) 0.38345(7) 0.0190(2) Uani 1 1 d . . . . .
S2 S 0.46895(6) 0.38266(10) 0.06919(6) 0.0149(2) Uani 1 1 d . . . . .
S3 S 0.28796(7) 0.18483(12) 0.21759(7) 0.0258(3) Uani 1 1 d . . . . .
O1 O -0.0278(2) 0.5121(3) 0.2220(2) 0.0283(8) Uani 1 1 d . . . . .
O2 O 0.19200(19) 0.3377(3) 0.4205(2) 0.0271(9) Uani 1 1 d . . . . .
O3 O 0.10908(19) 0.1930(3) 0.34493(18) 0.0233(8) Uani 1 1 d . . . . .
O4 O 0.06497(19) 0.3862(3) 0.3443(2) 0.0271(9) Uani 1 1 d . . . . .
O5 O 0.5338(2) 0.3172(4) 0.0872(2) 0.0318(10) Uani 1 1 d . . . . .
O6 O 0.4742(2) 0.4703(3) 0.12038(18) 0.0243(8) Uani 1 1 d . . . . .
O7 O 0.43157(18) 0.4183(3) -0.00453(18) 0.0212(8) Uani 1 1 d . . . . .
O8 O 0.3535(3) 0.1243(5) 0.2298(3) 0.0627(16) Uani 1 1 d . . . . .
O9 O 0.2898(2) 0.2493(4) 0.2776(2) 0.0386(10) Uani 1 1 d . . . . .
O10 O 0.2524(2) 0.2409(4) 0.1499(2) 0.0384(10) Uani 1 1 d . . . . .
F1 F 0.13457(18) 0.1811(3) 0.49710(17) 0.0309(8) Uani 1 1 d . . . . .
F2 F 0.02347(17) 0.2263(3) 0.42882(18) 0.0326(8) Uani 1 1 d . . . . .
F3 F 0.0980(2) 0.3537(3) 0.49640(19) 0.0355(8) Uani 1 1 d . . . . .
F4 F 0.4306(2) 0.2486(3) 0.14723(19) 0.0531(11) Uani 1 1 d . . . . .
F5 F 0.3988(3) 0.1883(3) 0.0397(2) 0.0608(13) Uani 1 1 d . . . . .
F6 F 0.3404(2) 0.3264(4) 0.0594(2) 0.0588(12) Uani 1 1 d . . . . .
F7 F 0.2519(3) 0.0033(4) 0.2684(3) 0.0859(19) Uani 1 1 d . . . . .
F8 F 0.2129(4) 0.0036(4) 0.1532(3) 0.0872(19) Uani 1 1 d . . . . .
F9 F 0.1605(2) 0.1100(4) 0.2028(2) 0.0565(12) Uani 1 1 d . . . . .
N1 N -0.1343(2) 0.3935(3) 0.0536(2) 0.0181(9) Uani 1 1 d . . . . .
N2 N -0.1717(2) 0.3532(3) -0.0149(2) 0.0160(8) Uani 1 1 d . . . . .
N3 N -0.2408(2) 0.4842(3) -0.0011(2) 0.0171(8) Uani 1 1 d . . . . .
N4 N 0.1527(2) 0.2952(4) 0.0012(2) 0.0229(9) Uani 1 1 d . . . . .
H4A H 0.1650 0.3380 -0.0269 0.027 Uiso 1 1 calc R U . . .
H4B H 0.1860 0.2535 0.0349 0.027 Uiso 1 1 calc R U . . .
N5 N 0.2023(2) 0.5011(3) 0.2129(2) 0.0173(8) Uani 1 1 d . . . . .
N6 N 0.1628(2) 0.5922(3) 0.1745(2) 0.0138(8) Uani 1 1 d . . . . .
N7 N 0.0851(2) 0.4538(3) 0.1522(2) 0.0161(8) Uani 1 1 d . . . . .
N8 N 0.4833(2) 0.6923(3) 0.1949(2) 0.0161(8) Uani 1 1 d . . . . .
H8A H 0.5194 0.7273 0.2301 0.019 Uiso 1 1 calc R U . . .
H8B H 0.4912 0.6574 0.1612 0.019 Uiso 1 1 calc R U . . .
N9 N 0.5558(2) 0.4423(3) 0.3858(2) 0.0157(8) Uani 1 1 d . . . . .
N10 N 0.5371(2) 0.4298(3) 0.3140(2) 0.0149(8) Uani 1 1 d . . . . .
N11 N 0.4348(2) 0.4624(3) 0.3217(2) 0.0160(8) Uani 1 1 d . . . . .
N12 N 0.7793(2) 0.0264(3) 0.3904(2) 0.0165(8) Uani 1 1 d . . . . .
H12A H 0.8271 0.0353 0.4113 0.020 Uiso 1 1 calc R U . . .
H12B H 0.7603 -0.0427 0.3825 0.020 Uiso 1 1 calc R U . . .
C1 C -0.1777(2) 0.4712(4) 0.0596(3) 0.0165(10) Uani 1 1 d . . . . .
H1 H -0.1664 0.5143 0.1020 0.020 Uiso 1 1 calc R U . . .
C2 C -0.2352(3) 0.4079(4) -0.0457(3) 0.0188(10) Uani 1 1 d . . . . .
H2 H -0.2714 0.3941 -0.0930 0.023 Uiso 1 1 calc R U . . .
C3 C -0.1448(3) 0.2579(4) -0.0434(3) 0.0200(10) Uani 1 1 d . . . . .
H3A H -0.1757 0.2513 -0.0956 0.024 Uiso 1 1 calc R U . . .
H3B H -0.1495 0.1859 -0.0207 0.024 Uiso 1 1 calc R U . . .
C4 C -0.0663(3) 0.2729(4) -0.0307(3) 0.0187(10) Uani 1 1 d . . . . .
C5 C -0.0123(3) 0.2089(4) 0.0217(3) 0.0179(10) Uani 1 1 d . . . . .
H5 H -0.0251 0.1575 0.0500 0.021 Uiso 1 1 calc R U . . .
C6 C 0.0603(3) 0.2186(4) 0.0335(3) 0.0193(10) Uani 1 1 d . . . . .
H6 H 0.0967 0.1741 0.0698 0.023 Uiso 1 1 calc R U . . .
C7 C 0.0794(3) 0.2933(4) -0.0079(3) 0.0181(10) Uani 1 1 d . . . . .
C8 C 0.0251(3) 0.3576(5) -0.0604(3) 0.0239(11) Uani 1 1 d . . . . .
H8 H 0.0377 0.4093 -0.0887 0.029 Uiso 1 1 calc R U . . .
C9 C -0.0468(3) 0.3474(4) -0.0719(3) 0.0235(11) Uani 1 1 d . . . . .
H9 H -0.0833 0.3917 -0.1082 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1529(3) 0.4203(4) 0.1974(3) 0.0169(10) Uani 1 1 d . . . . .
H10 H 0.1640 0.3450 0.2163 0.020 Uiso 1 1 calc R U . . .
C11 C 0.0937(2) 0.5624(4) 0.1395(2) 0.0147(9) Uani 1 1 d . . . . .
H11 H 0.0557 0.6117 0.1094 0.018 Uiso 1 1 calc R U . . .
C12 C 0.1957(2) 0.7063(4) 0.1808(3) 0.0153(9) Uani 1 1 d . . . . .
H12C H 0.1983 0.7442 0.2247 0.018 Uiso 1 1 calc R U . . .
H12D H 0.1642 0.7535 0.1391 0.018 Uiso 1 1 calc R U . . .
C13 C 0.2712(2) 0.6999(4) 0.1840(3) 0.0149(9) Uani 1 1 d . . . . .
C14 C 0.3296(3) 0.7496(4) 0.2417(3) 0.0167(10) Uani 1 1 d . . . . .
H14 H 0.3213 0.7858 0.2787 0.020 Uiso 1 1 calc R U . . .
C15 C 0.4001(3) 0.7468(4) 0.2457(3) 0.0178(10) Uani 1 1 d . . . . .
H15 H 0.4393 0.7822 0.2847 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4124(2) 0.6920(4) 0.1927(3) 0.0138(9) Uani 1 1 d . . . . .
C17 C 0.3543(3) 0.6408(4) 0.1351(3) 0.0170(10) Uani 1 1 d . . . . .
H17 H 0.3628 0.6027 0.0988 0.020 Uiso 1 1 calc R U . . .
C18 C 0.2844(3) 0.6457(4) 0.1309(3) 0.0192(10) Uani 1 1 d . . . . .
H18 H 0.2450 0.6116 0.0914 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4924(3) 0.4614(4) 0.3870(3) 0.0161(10) Uani 1 1 d . . . . .
H19 H 0.4874 0.4734 0.4302 0.019 Uiso 1 1 calc R U . . .
C20 C 0.4656(2) 0.4426(4) 0.2771(2) 0.0159(9) Uani 1 1 d . . . . .
H20 H 0.4400 0.4383 0.2264 0.019 Uiso 1 1 calc R U . . .
C21 C 0.5935(3) 0.4168(4) 0.2881(3) 0.0177(10) Uani 1 1 d . . . . .
H21A H 0.6241 0.4865 0.3003 0.021 Uiso 1 1 calc R U . . .
H21B H 0.5697 0.4096 0.2353 0.021 Uiso 1 1 calc R U . . .
C22 C 0.6418(2) 0.3141(4) 0.3195(2) 0.0146(9) Uani 1 1 d . . . . .
C23 C 0.7166(3) 0.3268(4) 0.3569(3) 0.0166(10) Uani 1 1 d . . . . .
H23 H 0.7371 0.4014 0.3656 0.020 Uiso 1 1 calc R U . . .
C24 C 0.7624(3) 0.2324(4) 0.3818(2) 0.0154(10) Uani 1 1 d . . . . .
H24 H 0.8137 0.2430 0.4072 0.018 Uiso 1 1 calc R U . . .
C25 C 0.7334(3) 0.1228(4) 0.3697(3) 0.0151(10) Uani 1 1 d . . . . .
C26 C 0.6575(2) 0.1091(4) 0.3323(3) 0.0168(10) Uani 1 1 d . . . . .
H26 H 0.6369 0.0345 0.3239 0.020 Uiso 1 1 calc R U . . .
C27 C 0.6124(2) 0.2035(4) 0.3077(3) 0.0165(10) Uani 1 1 d . . . . .
H27 H 0.5611 0.1933 0.2825 0.020 Uiso 1 1 calc R U . . .
C28 C 0.0913(3) 0.2619(5) 0.4552(3) 0.0241(11) Uani 1 1 d . . . . .
C29 C 0.4062(3) 0.2810(5) 0.0792(3) 0.0347(14) Uani 1 1 d . . . . .
C30 C 0.2258(5) 0.0700(6) 0.2107(4) 0.0472(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N7 2.198(4) . ?
Ag1 N1 2.276(4) . ?
Ag1 N8 2.363(4) 3_445 ?
Ag1 O1 2.702(4) . ?
Ag2 N11 2.173(4) . ?
Ag2 N5 2.249(4) . ?
Ag2 N12 2.504(4) 3_455 ?
Ag3 N3 2.196(4) 2_665 ?
Ag3 N4 2.295(4) 4 ?
Ag3 N9 2.379(4) . ?
S1 O3 1.442(4) . ?
S1 O2 1.442(4) . ?
S1 O4 1.448(4) . ?
S1 C28 1.830(6) . ?
S2 O5 1.426(4) . ?
S2 O7 1.441(3) . ?
S2 O6 1.444(4) . ?
S2 C29 1.817(6) . ?
S3 O10 1.428(4) . ?
S3 O8 1.430(5) . ?
S3 O9 1.440(4) . ?
S3 C30 1.805(7) . ?
F1 C28 1.325(6) . ?
F2 C28 1.311(6) . ?
F3 C28 1.341(6) . ?
F4 C29 1.329(7) . ?
F5 C29 1.327(7) . ?
F6 C29 1.328(8) . ?
F7 C30 1.329(8) . ?
F8 C30 1.348(9) . ?
F9 C30 1.346(8) . ?
N1 C1 1.308(6) . ?
N1 N2 1.370(5) . ?
N2 C2 1.330(6) . ?
N2 C3 1.472(6) . ?
N3 C2 1.323(6) . ?
N3 C1 1.361(6) . ?
N3 Ag3 2.196(4) 2_464 ?
N4 C7 1.416(6) . ?
N4 Ag3 2.295(4) 4_454 ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C10 1.313(6) . ?
N5 N6 1.364(5) . ?
N6 C11 1.317(6) . ?
N6 C12 1.473(6) . ?
N7 C11 1.324(6) . ?
N7 C10 1.346(6) . ?
N8 C16 1.419(6) . ?
N8 Ag1 2.363(4) 3 ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N9 C19 1.315(6) . ?
N9 N10 1.374(5) . ?
N10 C20 1.324(6) . ?
N10 C21 1.462(6) . ?
N11 C20 1.339(6) . ?
N11 C19 1.353(6) . ?
N12 C25 1.407(6) . ?
N12 Ag2 2.504(4) 3_545 ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.507(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.382(7) . ?
C4 C9 1.390(7) . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(7) . ?
C8 C9 1.378(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.505(6) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 C18 1.389(7) . ?
C13 C14 1.396(6) . ?
C14 C15 1.396(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(6) . ?
C17 C18 1.384(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.509(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.383(6) . ?
C22 C27 1.400(7) . ?
C23 C24 1.392(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(6) . ?
C26 C27 1.385(7) . ?
C26 H26 0.9500 . ?
C27 H27 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
N7 Ag1 N1 131.41(15) . . ?
N7 Ag1 N8 122.26(14) . 3_445 ?
N1 Ag1 N8 106.23(14) . 3_445 ?
N7 Ag1 O1 82.69(13) . . ?
N1 Ag1 O1 88.86(13) . . ?
N8 Ag1 O1 97.13(13) 3_445 . ?
N11 Ag2 N5 151.69(15) . . ?
N11 Ag2 N12 119.62(14) . 3_455 ?
N5 Ag2 N12 88.68(14) . 3_455 ?
N3 Ag3 N4 141.52(15) 2_665 4 ?
N3 Ag3 N9 115.16(14) 2_665 . ?
N4 Ag3 N9 102.22(15) 4 . ?
O3 S1 O2 114.4(2) . . ?
O3 S1 O4 114.4(2) . . ?
O2 S1 O4 115.2(2) . . ?
O3 S1 C28 103.8(2) . . ?
O2 S1 C28 104.3(2) . . ?
O4 S1 C28 102.7(2) . . ?
O5 S2 O7 116.0(2) . . ?
O5 S2 O6 114.8(2) . . ?
O7 S2 O6 114.1(2) . . ?
O5 S2 C29 103.3(3) . . ?
O7 S2 C29 103.6(2) . . ?
O6 S2 C29 102.5(3) . . ?
O10 S3 O8 116.0(3) . . ?
O10 S3 O9 114.8(3) . . ?
O8 S3 O9 115.5(3) . . ?
O10 S3 C30 102.9(3) . . ?
O8 S3 C30 102.1(4) . . ?
O9 S3 C30 102.4(3) . . ?
C1 N1 N2 103.9(4) . . ?
C1 N1 Ag1 127.8(3) . . ?
N2 N1 Ag1 127.3(3) . . ?
C2 N2 N1 108.8(4) . . ?
C2 N2 C3 128.4(4) . . ?
N1 N2 C3 122.6(4) . . ?
C2 N3 C1 103.7(4) . . ?
C2 N3 Ag3 124.4(3) . 2_464 ?
C1 N3 Ag3 130.9(3) . 2_464 ?
C7 N4 Ag3 105.9(3) . 4_454 ?
C7 N4 H4A 120.0 . . ?
Ag3 N4 H4A 99.9 4_454 . ?
C7 N4 H4B 120.0 . . ?
Ag3 N4 H4B 63.5 4_454 . ?
H4A N4 H4B 120.0 . . ?
C10 N5 N6 103.0(4) . . ?
C10 N5 Ag2 125.6(3) . . ?
N6 N5 Ag2 131.0(3) . . ?
C11 N6 N5 109.4(4) . . ?
C11 N6 C12 128.6(4) . . ?
N5 N6 C12 121.8(4) . . ?
C11 N7 C10 103.5(4) . . ?
C11 N7 Ag1 129.6(3) . . ?
C10 N7 Ag1 125.2(3) . . ?
C16 N8 Ag1 103.8(3) . 3 ?
C16 N8 H8A 120.0 . . ?
Ag1 N8 H8A 83.0 3 . ?
C16 N8 H8B 120.0 . . ?
Ag1 N8 H8B 83.3 3 . ?
H8A N8 H8B 120.0 . . ?
C19 N9 N10 102.8(4) . . ?
C19 N9 Ag3 137.3(3) . . ?
N10 N9 Ag3 117.6(3) . . ?
C20 N10 N9 109.6(4) . . ?
C20 N10 C21 129.5(4) . . ?
N9 N10 C21 120.7(4) . . ?
C20 N11 C19 103.2(4) . . ?
C20 N11 Ag2 127.4(3) . . ?
C19 N11 Ag2 129.4(3) . . ?
C25 N12 Ag2 107.7(3) . 3_545 ?
C25 N12 H12A 120.0 . . ?
Ag2 N12 H12A 75.3 3_545 . ?
C25 N12 H12B 120.0 . . ?
Ag2 N12 H12B 87.2 3_545 . ?
H12A N12 H12B 120.0 . . ?
N1 C1 N3 113.3(4) . . ?
N1 C1 H1 123.3 . . ?
N3 C1 H1 123.3 . . ?
N3 C2 N2 110.3(4) . . ?
N3 C2 H2 124.9 . . ?
N2 C2 H2 124.9 . . ?
N2 C3 C4 112.8(4) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C9 118.7(5) . . ?
C5 C4 C3 119.7(5) . . ?
C9 C4 C3 121.5(5) . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 N4 122.0(5) . . ?
C6 C7 N4 118.9(4) . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C4 120.5(5) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
N5 C10 N7 113.8(4) . . ?
N5 C10 H10 123.1 . . ?
N7 C10 H10 123.1 . . ?
N6 C11 N7 110.2(4) . . ?
N6 C11 H11 124.9 . . ?
N7 C11 H11 124.9 . . ?
N6 C12 C13 111.9(4) . . ?
N6 C12 H12C 109.2 . . ?
C13 C12 H12C 109.2 . . ?
N6 C12 H12D 109.2 . . ?
C13 C12 H12D 109.2 . . ?
H12C C12 H12D 107.9 . . ?
C18 C13 C14 119.0(4) . . ?
C18 C13 C12 121.7(4) . . ?
C14 C13 C12 119.3(4) . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 N8 120.0(4) . . ?
C17 C16 N8 120.0(4) . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
N9 C19 N11 114.4(4) . . ?
N9 C19 H19 122.8 . . ?
N11 C19 H19 122.8 . . ?
N10 C20 N11 110.0(4) . . ?
N10 C20 H20 125.0 . . ?
N11 C20 H20 125.0 . . ?
N10 C21 C22 113.0(4) . . ?
N10 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N10 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C27 118.6(4) . . ?
C23 C22 C21 120.5(4) . . ?
C27 C22 C21 120.8(4) . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 N12 120.8(4) . . ?
C26 C25 N12 120.1(4) . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
F2 C28 F1 109.1(4) . . ?
F2 C28 F3 108.6(4) . . ?
F1 C28 F3 107.4(4) . . ?
F2 C28 S1 110.9(4) . . ?
F1 C28 S1 110.9(4) . . ?
F3 C28 S1 109.9(4) . . ?
F5 C29 F4 108.1(5) . . ?
F5 C29 F6 107.7(5) . . ?
F4 C29 F6 108.0(5) . . ?
F5 C29 S2 111.4(4) . . ?
F4 C29 S2 110.3(4) . . ?
F6 C29 S2 111.3(4) . . ?
F7 C30 F9 107.7(6) . . ?
F7 C30 F8 107.6(6) . . ?
F9 C30 F8 106.6(7) . . ?
F7 C30 S3 111.8(6) . . ?
F9 C30 S3 111.6(4) . . ?
F8 C30 S3 111.2(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
C1 N1 N2 C2 -0.5(5) . . . . ?
Ag1 N1 N2 C2 -169.8(3) . . . . ?
C1 N1 N2 C3 -175.8(4) . . . . ?
Ag1 N1 N2 C3 14.9(6) . . . . ?
C10 N5 N6 C11 0.5(5) . . . . ?
Ag2 N5 N6 C11 -173.1(3) . . . . ?
C10 N5 N6 C12 174.6(4) . . . . ?
Ag2 N5 N6 C12 1.0(6) . . . . ?
C19 N9 N10 C20 0.4(5) . . . . ?
Ag3 N9 N10 C20 166.3(3) . . . . ?
C19 N9 N10 C21 174.7(4) . . . . ?
Ag3 N9 N10 C21 -19.5(5) . . . . ?
N2 N1 C1 N3 -0.4(5) . . . . ?
Ag1 N1 C1 N3 168.8(3) . . . . ?
C2 N3 C1 N1 1.2(5) . . . . ?
Ag3 N3 C1 N1 -167.7(3) 2_464 . . . ?
C1 N3 C2 N2 -1.4(5) . . . . ?
Ag3 N3 C2 N2 168.4(3) 2_464 . . . ?
N1 N2 C2 N3 1.3(5) . . . . ?
C3 N2 C2 N3 176.2(4) . . . . ?
C2 N2 C3 C4 136.1(5) . . . . ?
N1 N2 C3 C4 -49.6(6) . . . . ?
N2 C3 C4 C5 105.2(5) . . . . ?
N2 C3 C4 C9 -76.8(6) . . . . ?
C9 C4 C5 C6 0.2(7) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C5 C6 C7 N4 -175.0(5) . . . . ?
Ag3 N4 C7 C8 -111.8(5) 4_454 . . . ?
Ag3 N4 C7 C6 63.3(5) 4_454 . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
N4 C7 C8 C9 174.8(5) . . . . ?
C7 C8 C9 C4 0.4(8) . . . . ?
C5 C4 C9 C8 -0.3(8) . . . . ?
C3 C4 C9 C8 -178.4(5) . . . . ?
N6 N5 C10 N7 -0.2(5) . . . . ?
Ag2 N5 C10 N7 173.8(3) . . . . ?
C11 N7 C10 N5 -0.1(6) . . . . ?
Ag1 N7 C10 N5 -166.8(3) . . . . ?
N5 N6 C11 N7 -0.6(5) . . . . ?
C12 N6 C11 N7 -174.2(4) . . . . ?
C10 N7 C11 N6 0.4(5) . . . . ?
Ag1 N7 C11 N6 166.3(3) . . . . ?
C11 N6 C12 C13 -145.7(5) . . . . ?
N5 N6 C12 C13 41.4(6) . . . . ?
N6 C12 C13 C18 55.6(6) . . . . ?
N6 C12 C13 C14 -124.3(5) . . . . ?
C18 C13 C14 C15 1.1(7) . . . . ?
C12 C13 C14 C15 -179.0(4) . . . . ?
C13 C14 C15 C16 -1.4(7) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C14 C15 C16 N8 177.7(4) . . . . ?
Ag1 N8 C16 C15 -89.9(4) 3 . . . ?
Ag1 N8 C16 C17 87.2(4) 3 . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
N8 C16 C17 C18 -176.6(4) . . . . ?
C16 C17 C18 C13 -0.7(7) . . . . ?
C14 C13 C18 C17 0.0(7) . . . . ?
C12 C13 C18 C17 -179.9(5) . . . . ?
N10 N9 C19 N11 -0.2(5) . . . . ?
Ag3 N9 C19 N11 -161.6(3) . . . . ?
C20 N11 C19 N9 -0.1(6) . . . . ?
Ag2 N11 C19 N9 179.1(3) . . . . ?
N9 N10 C20 N11 -0.6(6) . . . . ?
C21 N10 C20 N11 -174.1(4) . . . . ?
C19 N11 C20 N10 0.4(5) . . . . ?
Ag2 N11 C20 N10 -178.8(3) . . . . ?
C20 N10 C21 C22 -127.9(5) . . . . ?
N9 N10 C21 C22 59.2(6) . . . . ?
N10 C21 C22 C23 -122.7(5) . . . . ?
N10 C21 C22 C27 61.3(6) . . . . ?
C27 C22 C23 C24 0.6(7) . . . . ?
C21 C22 C23 C24 -175.5(4) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C23 C24 C25 N12 175.7(4) . . . . ?
Ag2 N12 C25 C24 -82.9(5) 3_545 . . . ?
Ag2 N12 C25 C26 93.0(4) 3_545 . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
N12 C25 C26 C27 -175.7(4) . . . . ?
C25 C26 C27 C22 0.1(7) . . . . ?
C23 C22 C27 C26 -0.5(7) . . . . ?
C21 C22 C27 C26 175.5(4) . . . . ?
O3 S1 C28 F2 -60.9(4) . . . . ?
O2 S1 C28 F2 179.0(4) . . . . ?
O4 S1 C28 F2 58.6(4) . . . . ?
O3 S1 C28 F1 60.4(4) . . . . ?
O2 S1 C28 F1 -59.6(4) . . . . ?
O4 S1 C28 F1 179.9(4) . . . . ?
O3 S1 C28 F3 179.0(3) . . . . ?
O2 S1 C28 F3 59.0(4) . . . . ?
O4 S1 C28 F3 -61.5(4) . . . . ?
O5 S2 C29 F5 -55.4(5) . . . . ?
O7 S2 C29 F5 66.0(5) . . . . ?
O6 S2 C29 F5 -175.1(4) . . . . ?
O5 S2 C29 F4 64.6(5) . . . . ?
O7 S2 C29 F4 -174.0(4) . . . . ?
O6 S2 C29 F4 -55.1(5) . . . . ?
O5 S2 C29 F6 -175.6(4) . . . . ?
O7 S2 C29 F6 -54.2(5) . . . . ?
O6 S2 C29 F6 64.7(5) . . . . ?
O10 S3 C30 F7 176.7(5) . . . . ?
O8 S3 C30 F7 56.0(6) . . . . ?
O9 S3 C30 F7 -63.9(5) . . . . ?
O10 S3 C30 F9 -62.6(5) . . . . ?
O8 S3 C30 F9 176.7(5) . . . . ?
O9 S3 C30 F9 56.8(5) . . . . ?
O10 S3 C30 F8 56.3(6) . . . . ?
O8 S3 C30 F8 -64.4(6) . . . . ?
O9 S3 C30 F8 175.7(5) . . . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-2



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

data_n151027a
_database_code_depnum_ccdc_archive 'CCDC 1439109'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 Ag B F4 N8'
_chemical_formula_weight         543.10

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   10.1679(9)
_cell_length_b                   21.1811(18)
_cell_length_c                   9.9402(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.138(2)
_cell_angle_gamma                90
_cell_volume                     2139.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2322
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.06

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   0.810
_exptl_transmission_factor_max   0.840
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.000
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6565
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.923
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.877
_reflns_number_total             3664
_reflns_number_gt                3417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_max     0.741
_reflns_Friedel_fraction_full    0.753

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0413P)²+0.9614P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1337 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.99(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3664
_refine_ls_number_parameters     289
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.49497(6) 0.26175(2) 0.50756(6) 0.02354(15) Uani 1 1 d . . . . .
B1 B 0.9964(11) 0.7394(4) 0.9755(7) 0.019(2) Uani 1 1 d . . . . .
F1 F 0.8807(5) 0.7429(2) 0.9017(5) 0.0335(11) Uani 1 1 d . . . . .
F2 F 1.0005(6) 0.6837(2) 1.0477(4) 0.0485(14) Uani 1 1 d . . . . .
F3 F 1.1038(5) 0.7405(3) 0.8941(6) 0.0521(15) Uani 1 1 d . . . . .
F4 F 1.0063(4) 0.7900(2) 1.0656(4) 0.0346(11) Uani 1 1 d . . . . .
N1 N 0.6156(5) 0.3453(3) 0.4481(6) 0.0213(13) Uani 1 1 d . . . . .
N2 N 0.7740(6) 0.4146(3) 0.4563(6) 0.0185(14) Uani 1 1 d . . . . .
N3 N 0.7537(6) 0.4017(3) 0.3219(6) 0.0220(13) Uani 1 1 d . . . . .
N4 N 0.8683(6) 0.7118(3) 0.3220(6) 0.0204(12) Uani 1 1 d . . . . .
H4A H 0.7903 0.7319 0.3197 0.031 Uiso 1 1 d R U . . .
H4B H 0.9059 0.7110 0.2415 0.031 Uiso 1 1 d R U . . .
N5 N 0.2391(5) 0.6064(3) 0.6687(6) 0.0215(12) Uani 1 1 d . . . . .
N6 N 0.1280(5) 0.5898(3) 0.7326(6) 0.0213(13) Uani 1 1 d . . . . .
N7 N 0.0911(5) 0.6751(3) 0.6006(6) 0.0191(12) Uani 1 1 d . . . . .
N8 N 0.3219(6) 0.3048(3) 0.6388(6) 0.0232(13) Uani 1 1 d . . . . .
H8A H 0.2358 0.2942 0.5946 0.028 Uiso 1 1 calc R U . . .
H8B H 0.3253 0.2847 0.7288 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6586(8) 0.3600(4) 0.3240(8) 0.0206(19) Uani 1 1 d . . . . .
H1 H 0.6222 0.3413 0.2441 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6929(7) 0.3817(3) 0.5279(7) 0.0238(16) Uani 1 1 d . . . . .
H2 H 0.6893 0.3835 0.6232 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8836(8) 0.4561(3) 0.5006(8) 0.0297(18) Uani 1 1 d . . . . .
H3A H 0.9673 0.4373 0.4722 0.036 Uiso 1 1 calc R U . . .
H3B H 0.8871 0.4582 0.6002 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8730(7) 0.5217(3) 0.4459(7) 0.0216(15) Uani 1 1 d . . . . .
C5 C 0.7711(7) 0.5615(3) 0.4792(7) 0.0220(15) Uani 1 1 d . . . . .
H5 H 0.7032 0.5460 0.5333 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7662(7) 0.6236(4) 0.4349(7) 0.0208(15) Uani 1 1 d . . . . .
H6 H 0.6946 0.6499 0.4575 0.025 Uiso 1 1 calc R U . . .
C7 C 0.8659(7) 0.6475(3) 0.3576(7) 0.0173(14) Uani 1 1 d . . . . .
C8 C 0.9688(7) 0.6075(4) 0.3224(7) 0.0186(16) Uani 1 1 d . . . . .
H8 H 1.0369 0.6229 0.2682 0.022 Uiso 1 1 calc R U . . .
C9 C 0.9715(7) 0.5458(3) 0.3661(6) 0.0195(14) Uani 1 1 d . . . . .
H9 H 1.0416 0.5190 0.3414 0.023 Uiso 1 1 calc R U . . .
C10 C 0.0437(8) 0.6317(3) 0.6871(8) 0.0188(16) Uani 1 1 d . . . . .
H10 H -0.0454 0.6318 0.7128 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2151(7) 0.6569(3) 0.5900(7) 0.0209(15) Uani 1 1 d . . . . .
H11 H 0.2776 0.6766 0.5351 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3629(7) 0.5734(3) 0.6948(9) 0.0283(17) Uani 1 1 d . . . . .
H12A H 0.3955 0.5831 0.7876 0.034 Uiso 1 1 calc R U . . .
H12B H 0.4287 0.5893 0.6322 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3514(6) 0.5027(3) 0.6791(7) 0.0195(14) Uani 1 1 d . . . . .
C14 C 0.2759(7) 0.4747(3) 0.5745(7) 0.0233(15) Uani 1 1 d . . . . .
H14 H 0.2309 0.5008 0.5100 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2661(7) 0.4111(4) 0.5637(8) 0.0223(18) Uani 1 1 d . . . . .
H15 H 0.2138 0.3935 0.4918 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3303(8) 0.3707(4) 0.6547(8) 0.0204(18) Uani 1 1 d . . . . .
C17 C 0.4089(7) 0.3977(3) 0.7567(7) 0.0228(15) Uani 1 1 d . . . . .
H17 H 0.4566 0.3714 0.8187 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4180(7) 0.4629(3) 0.7684(7) 0.0249(16) Uani 1 1 d . . . . .
H18 H 0.4711 0.4806 0.8394 0.030 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
Ag2 N1 2.245(6) . ?
Ag2 N7 2.261(6) 3_545 ?
Ag2 N8 2.409(6) . ?
Ag2 N4 2.450(5) 3_445 ?
B1 F1 1.365(11) . ?
B1 F2 1.381(8) . ?
B1 F3 1.384(11) . ?
B1 F4 1.398(8) . ?
N1 C2 1.340(9) . ?
N1 C1 1.360(10) . ?
N2 C2 1.310(9) . ?
N2 N3 1.372(8) . ?
N2 C3 1.474(9) . ?
N3 C1 1.310(10) . ?
N4 C7 1.407(9) . ?
N4 Ag2 2.450(5) 3 ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C11 1.342(9) . ?
N5 N6 1.362(8) . ?
N5 C12 1.455(9) . ?
N6 C10 1.303(9) . ?
N7 C11 1.327(9) . ?
N7 C10 1.361(9) . ?
N7 Ag2 2.261(6) 3_455 ?
N8 C16 1.407(10) . ?
N8 H8A 0.9900 . ?
N8 H8B 0.9900 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.494(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.385(10) . ?
C4 C9 1.397(10) . ?
C5 C6 1.387(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(10) . ?
C8 C9 1.377(10) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.510(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.382(10) . ?
C13 C14 1.400(10) . ?
C14 C15 1.356(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(10) . ?
C17 C18 1.390(10) . ?
C17 H17 0.9500 . ?
C18 H18 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 Ag2 N7 121.03(19) . 3_545 ?
N1 Ag2 N8 105.2(2) . . ?
N7 Ag2 N8 113.5(2) 3_545 . ?
N1 Ag2 N4 114.8(2) . 3_445 ?
N7 Ag2 N4 99.48(19) 3_545 3_445 ?
N8 Ag2 N4 101.36(19) . 3_445 ?
F1 B1 F2 109.6(7) . . ?
F1 B1 F3 111.6(6) . . ?
F2 B1 F3 108.0(8) . . ?
F1 B1 F4 110.0(7) . . ?
F2 B1 F4 108.8(5) . . ?
F3 B1 F4 108.7(7) . . ?
C2 N1 C1 101.8(6) . . ?
C2 N1 Ag2 127.7(5) . . ?
C1 N1 Ag2 128.1(5) . . ?
C2 N2 N3 110.4(6) . . ?
C2 N2 C3 129.7(6) . . ?
N3 N2 C3 119.6(6) . . ?
C1 N3 N2 101.7(6) . . ?
C7 N4 Ag2 104.0(4) . 3 ?
C7 N4 H4A 116.2 . . ?
Ag2 N4 H4A 104.7 3 . ?
C7 N4 H4B 102.6 . . ?
Ag2 N4 H4B 116.7 3 . ?
H4A N4 H4B 112.9 . . ?
C11 N5 N6 110.0(6) . . ?
C11 N5 C12 128.6(6) . . ?
N6 N5 C12 121.3(6) . . ?
C10 N6 N5 102.1(6) . . ?
C11 N7 C10 102.3(6) . . ?
C11 N7 Ag2 127.0(5) . 3_455 ?
C10 N7 Ag2 130.5(5) . 3_455 ?
C16 N8 Ag2 113.2(5) . . ?
C16 N8 H8A 108.9 . . ?
Ag2 N8 H8A 108.9 . . ?
C16 N8 H8B 108.9 . . ?
Ag2 N8 H8B 108.9 . . ?
H8A N8 H8B 107.8 . . ?
N3 C1 N1 115.5(6) . . ?
N3 C1 H1 122.2 . . ?
N1 C1 H1 122.2 . . ?
N2 C2 N1 110.6(6) . . ?
N2 C2 H2 124.7 . . ?
N1 C2 H2 124.7 . . ?
N2 C3 C4 113.7(6) . . ?
N2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C9 118.2(6) . . ?
C5 C4 C3 121.6(7) . . ?
C9 C4 C3 120.1(7) . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 120.2(7) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 119.0(6) . . ?
C6 C7 N4 120.7(7) . . ?
C8 C7 N4 120.2(6) . . ?
C9 C8 C7 120.1(7) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C4 121.3(6) . . ?
C8 C9 H9 119.4 . . ?
C4 C9 H9 119.4 . . ?
N6 C10 N7 115.8(7) . . ?
N6 C10 H10 122.1 . . ?
N7 C10 H10 122.1 . . ?
N7 C11 N5 109.8(6) . . ?
N7 C11 H11 125.1 . . ?
N5 C11 H11 125.1 . . ?
N5 C12 C13 113.3(6) . . ?
N5 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N5 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C18 C13 C14 117.5(6) . . ?
C18 C13 C12 120.2(6) . . ?
C14 C13 C12 122.3(6) . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 121.9(7) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 117.7(7) . . ?
C15 C16 N8 120.8(7) . . ?
C17 C16 N8 121.4(7) . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C13 C18 C17 121.5(6) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 N3 C1 -0.5(8) . . . . ?
C3 N2 N3 C1 174.4(6) . . . . ?
C11 N5 N6 C10 0.3(7) . . . . ?
C12 N5 N6 C10 177.0(6) . . . . ?
N2 N3 C1 N1 0.4(8) . . . . ?
C2 N1 C1 N3 -0.2(9) . . . . ?
Ag2 N1 C1 N3 -163.3(5) . . . . ?
N3 N2 C2 N1 0.4(8) . . . . ?
C3 N2 C2 N1 -173.8(7) . . . . ?
C1 N1 C2 N2 -0.1(8) . . . . ?
Ag2 N1 C2 N2 163.1(5) . . . . ?
C2 N2 C3 C4 -124.3(8) . . . . ?
N3 N2 C3 C4 62.0(9) . . . . ?
N2 C3 C4 C5 64.1(9) . . . . ?
N2 C3 C4 C9 -120.0(7) . . . . ?
C9 C4 C5 C6 -0.1(10) . . . . ?
C3 C4 C5 C6 175.9(6) . . . . ?
C4 C5 C6 C7 -1.2(10) . . . . ?
C5 C6 C7 C8 1.7(10) . . . . ?
C5 C6 C7 N4 -174.4(6) . . . . ?
Ag2 N4 C7 C6 89.4(6) 3 . . . ?
Ag2 N4 C7 C8 -86.7(6) 3 . . . ?
C6 C7 C8 C9 -1.1(10) . . . . ?
N4 C7 C8 C9 175.1(6) . . . . ?
C7 C8 C9 C4 -0.1(10) . . . . ?
C5 C4 C9 C8 0.7(9) . . . . ?
C3 C4 C9 C8 -175.3(6) . . . . ?
N5 N6 C10 N7 -1.2(8) . . . . ?
C11 N7 C10 N6 1.6(8) . . . . ?
Ag2 N7 C10 N6 -174.0(5) 3_455 . . . ?
C10 N7 C11 N5 -1.3(7) . . . . ?
Ag2 N7 C11 N5 174.5(4) 3_455 . . . ?
N6 N5 C11 N7 0.6(8) . . . . ?
C12 N5 C11 N7 -175.8(7) . . . . ?
C11 N5 C12 C13 -131.2(8) . . . . ?
N6 N5 C12 C13 52.8(9) . . . . ?
N5 C12 C13 C18 -140.0(7) . . . . ?
N5 C12 C13 C14 40.9(10) . . . . ?
C18 C13 C14 C15 1.7(11) . . . . ?
C12 C13 C14 C15 -179.2(7) . . . . ?
C13 C14 C15 C16 -0.3(12) . . . . ?
C14 C15 C16 C17 -1.7(12) . . . . ?
C14 C15 C16 N8 -178.0(7) . . . . ?
Ag2 N8 C16 C15 91.0(8) . . . . ?
Ag2 N8 C16 C17 -85.2(8) . . . . ?
C15 C16 C17 C18 2.2(12) . . . . ?
N8 C16 C17 C18 178.5(7) . . . . ?
C14 C13 C18 C17 -1.1(11) . . . . ?
C12 C13 C18 C17 179.8(7) . . . . ?
C16 C17 C18 C13 -0.9(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 F4 0.95 2.44 3.185(8) 135.3 4_464
C11 H11 F1 0.95 2.42 3.328(9) 159.5 4_464
C10 H10 N3 0.95 2.45 3.359(10) 159.3 2_465
C8 H8 F2 0.95 2.56 3.198(9) 125.0 1_554
C6 H6 F4 0.95 2.57 3.503(9) 168.3 4_464
C6 H6 F3 0.95 2.57 3.335(9) 138.0 4_464
C1 H1 F4 0.95 2.36 3.301(8) 171.6 3_444
N8 H8B F1 0.99 2.00 2.964(7) 165.5 3_445
N8 H8A F3 0.99 2.47 3.369(9) 150.4 2_464
N8 H8A F2 0.99 2.47 3.367(8) 151.1 2_464
N4 H4B F2 0.90 2.26 3.141(8) 166.2 1_554
N4 H4A F3 0.90 2.14 2.985(8) 155.6 4_464
N4 H4A F3 0.90 2.14 2.985(8) 155.6 4_464
N4 H4B F2 0.90 2.26 3.141(8) 166.2 1_554
N8 H8A F2 0.99 2.47 3.367(8) 151.1 2_464
N8 H8A F3 0.99 2.47 3.369(9) 150.4 2_464
N8 H8B F1 0.99 2.00 2.964(7) 165.5 3_445
C1 H1 F4 0.95 2.36 3.301(8) 171.6 3_444
C6 H6 F3 0.95 2.57 3.335(9) 138.0 4_464
C6 H6 F4 0.95 2.57 3.503(9) 168.3 4_464
C8 H8 F2 0.95 2.56 3.198(9) 125.0 1_554
C10 H10 N3 0.95 2.45 3.359(10) 159.3 2_465
C11 H11 F1 0.95 2.42 3.328(9) 159.5 4_464
C11 H11 F4 0.95 2.44 3.185(8) 135.3 4_464

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-2



