# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3rpu194-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H8 Ag Cl N4 O6'
_chemical_formula_weight         399.50

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'
Cl Cl 0.1484 0.1585 '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   P21/n

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

_cell_length_a                   10.25413(18)
_cell_length_b                   12.90075(16)
_cell_length_c                   18.8342(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9954(16)
_cell_angle_gamma                90.00
_cell_volume                     2445.76(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39526
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5625
_reflns_number_gt                5356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0144P)²+2.4164P] 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         5625
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0423
_refine_ls_wR_factor_gt          0.0417
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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 -0.067525(14) 0.006977(10) 0.355332(7) 0.02238(4) Uani 1 1 d . . .
Ag2 Ag 0.036132(13) 0.052907(9) 0.168903(7) 0.01849(4) Uani 1 1 d . . .
Cl1 Cl 0.38401(4) -0.05343(3) 0.13911(2) 0.01461(7) Uani 1 1 d . . .
Cl2 Cl -0.38165(4) 0.09009(3) 0.40523(2) 0.01926(8) Uani 1 1 d . . .
O1 O 0.32387(12) 0.29419(10) 0.56051(7) 0.0225(3) Uani 1 1 d . . .
O2 O -0.17712(13) 0.07811(9) 0.23907(7) 0.0209(3) Uani 1 1 d . . .
O3 O 0.14615(13) -0.03363(10) 0.28133(7) 0.0205(3) Uani 1 1 d . . .
O4 O -0.32141(12) -0.21790(10) -0.06470(7) 0.0223(3) Uani 1 1 d . . .
O5 O 0.24838(13) -0.02626(11) 0.11096(8) 0.0293(3) Uani 1 1 d . . .
O6 O 0.42798(15) -0.00173(11) 0.20726(7) 0.0293(3) Uani 1 1 d . . .
O7 O 0.39432(15) -0.16389(10) 0.14976(8) 0.0289(3) Uani 1 1 d . . .
O8 O 0.46684(13) -0.02030(11) 0.08957(7) 0.0270(3) Uani 1 1 d . . .
O9 O -0.35600(17) -0.01465(12) 0.38469(9) 0.0399(4) Uani 1 1 d . . .
O10 O -0.51176(13) 0.12043(12) 0.36857(8) 0.0328(3) Uani 1 1 d . . .
O11 O -0.37588(15) 0.09529(11) 0.48185(7) 0.0295(3) Uani 1 1 d . . .
O12 O -0.28402(16) 0.15834(14) 0.38538(9) 0.0428(4) Uani 1 1 d . . .
N1 N 0.06570(14) 0.10598(12) 0.42895(8) 0.0195(3) Uani 1 1 d . . .
N2 N 0.24265(14) 0.23503(11) 0.51808(7) 0.0161(3) Uani 1 1 d . . .
N3 N -0.23382(14) 0.16818(10) 0.22852(7) 0.0147(3) Uani 1 1 d . . .
N4 N -0.34838(14) 0.35981(11) 0.19223(8) 0.0166(3) Uani 1 1 d . . .
N5 N 0.21763(13) -0.11731(11) 0.28426(7) 0.0144(3) Uani 1 1 d . . .
N6 N 0.36571(14) -0.29791(11) 0.29925(7) 0.0148(3) Uani 1 1 d . . .
N7 N -0.08224(14) -0.05363(11) 0.09267(8) 0.0164(3) Uani 1 1 d . . .
N8 N -0.24576(14) -0.16642(10) -0.01499(7) 0.0147(3) Uani 1 1 d . . .
C1 C 0.02361(17) 0.18211(14) 0.46741(9) 0.0183(3) Uani 1 1 d . . .
H1 H -0.0692 0.1911 0.4644 0.022 Uiso 1 1 calc R . .
C2 C 0.10939(16) 0.24761(14) 0.51102(9) 0.0179(3) Uani 1 1 d . . .
H2 H 0.0753 0.3019 0.5363 0.022 Uiso 1 1 calc R . .
C3 C 0.28736(18) 0.15877(15) 0.47961(10) 0.0240(4) Uani 1 1 d . . .
H3 H 0.3800 0.1482 0.4830 0.029 Uiso 1 1 calc R . .
C4 C 0.19759(18) 0.09691(16) 0.43568(10) 0.0262(4) Uani 1 1 d . . .
H4 H 0.2309 0.0446 0.4084 0.031 Uiso 1 1 calc R . .
C5 C -0.36071(17) 0.17519(13) 0.19279(9) 0.0187(3) Uani 1 1 d . . .
H5 H -0.4120 0.1144 0.1799 0.022 Uiso 1 1 calc R . .
C6 C -0.41479(17) 0.27140(14) 0.17527(9) 0.0184(3) Uani 1 1 d . . .
H6 H -0.5040 0.2752 0.1498 0.022 Uiso 1 1 calc R . .
C7 C -0.22513(16) 0.35071(13) 0.23177(9) 0.0158(3) Uani 1 1 d . . .
H7 H -0.1763 0.4120 0.2469 0.019 Uiso 1 1 calc R . .
C8 C -0.16670(16) 0.25637(13) 0.25128(8) 0.0151(3) Uani 1 1 d . . .
H8 H -0.0803 0.2530 0.2804 0.018 Uiso 1 1 calc R . .
C9 C 0.34273(16) -0.11821(13) 0.32420(8) 0.0151(3) Uani 1 1 d . . .
H9 H 0.3805 -0.0569 0.3474 0.018 Uiso 1 1 calc R . .
C10 C 0.41359(16) -0.20874(13) 0.33063(8) 0.0148(3) Uani 1 1 d . . .
H10 H 0.5010 -0.2085 0.3587 0.018 Uiso 1 1 calc R . .
C11 C 0.24441(17) -0.29394(13) 0.25740(9) 0.0163(3) Uani 1 1 d . . .
H11 H 0.2087 -0.3550 0.2330 0.020 Uiso 1 1 calc R . .
C12 C 0.16948(16) -0.20447(13) 0.24849(9) 0.0164(3) Uani 1 1 d . . .
H12 H 0.0847 -0.2040 0.2175 0.020 Uiso 1 1 calc R . .
C13 C -0.03287(16) -0.11235(13) 0.04499(9) 0.0162(3) Uani 1 1 d . . .
H13 H 0.0607 -0.1146 0.0483 0.019 Uiso 1 1 calc R . .
C14 C -0.11145(16) -0.16904(13) -0.00821(9) 0.0155(3) Uani 1 1 d . . .
H14 H -0.0720 -0.2101 -0.0403 0.019 Uiso 1 1 calc R . .
C15 C -0.29767(16) -0.10766(13) 0.03256(9) 0.0165(3) Uani 1 1 d . . .
H15 H -0.3912 -0.1044 0.0293 0.020 Uiso 1 1 calc R . .
C16 C -0.21499(17) -0.05300(13) 0.08528(9) 0.0171(3) Uani 1 1 d . . .
H16 H -0.2536 -0.0128 0.1181 0.020 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 2.1674(14) . ?
Ag1 N4 2.2036(14) 2_445 ?
Ag1 O2 2.4416(12) . ?
Ag2 N7 2.1815(14) . ?
Ag2 N6 2.2014(14) 2 ?
Ag2 O3 2.4681(12) . ?
Cl1 O5 1.4343(13) . ?
Cl1 O7 1.4402(13) . ?
Cl1 O6 1.4405(13) . ?
Cl1 O8 1.4411(13) . ?
Cl2 O11 1.4346(13) . ?
Cl2 O10 1.4348(14) . ?
Cl2 O12 1.4352(15) . ?
Cl2 O9 1.4434(15) . ?
O1 N2 1.2887(18) . ?
O2 N3 1.2975(18) . ?
O3 N5 1.3001(17) . ?
O4 N8 1.2816(18) . ?
N1 C4 1.339(2) . ?
N1 C1 1.340(2) . ?
N2 C3 1.353(2) . ?
N2 C2 1.357(2) . ?
N3 C5 1.349(2) . ?
N3 C8 1.356(2) . ?
N4 C6 1.336(2) . ?
N4 C7 1.344(2) . ?
N4 Ag1 2.2036(14) 2_455 ?
N5 C12 1.355(2) . ?
N5 C9 1.358(2) . ?
N6 C11 1.341(2) . ?
N6 C10 1.343(2) . ?
N6 Ag2 2.2014(14) 2_545 ?
N7 C16 1.342(2) . ?
N7 C13 1.345(2) . ?
N8 C15 1.357(2) . ?
N8 C14 1.359(2) . ?
C1 C2 1.374(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.374(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.375(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.369(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.379(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.371(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.371(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N4 156.61(5) . 2_445 ?
N1 Ag1 O2 118.58(5) . . ?
N4 Ag1 O2 83.21(5) 2_445 . ?
N7 Ag2 N6 153.92(5) . 2 ?
N7 Ag2 O3 112.68(5) . . ?
N6 Ag2 O3 92.94(5) 2 . ?
O5 Cl1 O7 109.48(9) . . ?
O5 Cl1 O6 109.44(9) . . ?
O7 Cl1 O6 109.38(9) . . ?
O5 Cl1 O8 109.75(8) . . ?
O7 Cl1 O8 110.30(8) . . ?
O6 Cl1 O8 108.46(8) . . ?
O11 Cl2 O10 109.12(9) . . ?
O11 Cl2 O12 109.66(9) . . ?
O10 Cl2 O12 109.76(10) . . ?
O11 Cl2 O9 109.79(9) . . ?
O10 Cl2 O9 109.07(9) . . ?
O12 Cl2 O9 109.43(11) . . ?
N3 O2 Ag1 126.17(10) . . ?
N5 O3 Ag2 125.01(9) . . ?
C4 N1 C1 115.88(15) . . ?
C4 N1 Ag1 120.73(12) . . ?
C1 N1 Ag1 123.31(12) . . ?
O1 N2 C3 121.19(14) . . ?
O1 N2 C2 120.63(14) . . ?
C3 N2 C2 118.18(15) . . ?
O2 N3 C5 119.86(14) . . ?
O2 N3 C8 121.15(14) . . ?
C5 N3 C8 118.97(14) . . ?
C6 N4 C7 116.15(14) . . ?
C6 N4 Ag1 119.76(11) . 2_455 ?
C7 N4 Ag1 123.65(11) . 2_455 ?
O3 N5 C12 121.27(14) . . ?
O3 N5 C9 119.74(14) . . ?
C12 N5 C9 118.99(14) . . ?
C11 N6 C10 116.51(14) . . ?
C11 N6 Ag2 121.22(11) . 2_545 ?
C10 N6 Ag2 121.28(11) . 2_545 ?
C16 N7 C13 115.96(14) . . ?
C16 N7 Ag2 119.38(11) . . ?
C13 N7 Ag2 124.13(11) . . ?
O4 N8 C15 120.84(14) . . ?
O4 N8 C14 121.14(14) . . ?
C15 N8 C14 118.03(14) . . ?
N1 C1 C2 122.59(16) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
N2 C2 C1 120.20(15) . . ?
N2 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
N2 C3 C4 119.32(16) . . ?
N2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
N1 C4 C3 123.79(17) . . ?
N1 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
N3 C5 C6 119.16(15) . . ?
N3 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N4 C6 C5 123.37(16) . . ?
N4 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
N4 C7 C8 122.75(15) . . ?
N4 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
N3 C8 C7 119.28(15) . . ?
N3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
N5 C9 C10 119.07(15) . . ?
N5 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N6 C10 C9 123.28(15) . . ?
N6 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N6 C11 C12 122.45(15) . . ?
N6 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
N5 C12 C11 119.50(15) . . ?
N5 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N7 C13 C14 123.00(15) . . ?
N7 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
N8 C14 C13 119.94(15) . . ?
N8 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N8 C15 C16 119.93(15) . . ?
N8 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N7 C16 C15 123.15(15) . . ?
N7 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 986756'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3rpu198-1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H8 Ag F6 N4 O2 P'
_chemical_formula_weight         445.02

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.2884(5)
_cell_length_b                   12.7097(4)
_cell_length_c                   10.3360(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.593(4)
_cell_angle_gamma                90
_cell_volume                     1313.70(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.741
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13012
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3022
_reflns_number_gt                2796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+0.9497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3022
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0442
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.18438(2) 0.53333(2) 0.47382(2) 0.02019(5) Uani 1 1 d . . . . .
O1 O -0.02966(14) 0.44540(10) 0.36056(13) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.63718(15) 0.25186(11) 0.81313(15) 0.0312(3) Uani 1 1 d . . . . .
N1 N -0.05046(14) 0.36012(11) 0.28877(14) 0.0155(3) Uani 1 1 d . . . . .
N2 N -0.11080(14) 0.17946(11) 0.13712(14) 0.0161(3) Uani 1 1 d . . . . .
N3 N 0.34302(15) 0.43368(12) 0.58903(15) 0.0185(3) Uani 1 1 d . . . . .
N4 N 0.54474(15) 0.30953(12) 0.74301(16) 0.0212(3) Uani 1 1 d . . . . .
F1 F 0.2760(2) 0.1790(2) 0.5218(3) 0.0584(11) Uani 0.678(5) 1 d . . P A 1
F2 F 0.2625(3) -0.0068(2) 0.7219(3) 0.0543(9) Uani 0.678(5) 1 d . . P A 1
F3 F 0.31912(19) 0.0054(2) 0.5269(2) 0.0388(8) Uani 0.678(5) 1 d . . P A 1
F4 F 0.2184(2) 0.1664(2) 0.7165(3) 0.0555(12) Uani 0.678(5) 1 d . . P A 1
F5 F 0.1050(8) 0.0715(6) 0.5451(10) 0.0315(13) Uani 0.678(5) 1 d . . P A 1
F6 F 0.4160(9) 0.1033(7) 0.7037(7) 0.0303(13) Uani 0.678(5) 1 d . . P A 1
F1' F 0.2298(5) 0.2120(3) 0.6202(6) 0.052(2) Uani 0.322(5) 1 d . . P A 2
F2' F 0.2694(6) -0.0333(3) 0.6206(10) 0.076(4) Uani 0.322(5) 1 d . . P A 2
F3' F 0.2749(7) 0.0980(7) 0.4769(5) 0.076(3) Uani 0.322(5) 1 d . . P A 2
F4' F 0.2162(5) 0.0858(7) 0.7618(4) 0.063(2) Uani 0.322(5) 1 d . . P A 2
F5' F 0.1246(19) 0.0564(16) 0.557(2) 0.049(4) Uani 0.322(5) 1 d . . P A 2
F6' F 0.412(2) 0.1138(16) 0.6729(16) 0.047(4) Uani 0.322(5) 1 d . . P A 2
P1 P 0.26325(5) 0.08686(4) 0.62170(5) 0.01900(10) Uani 1 1 d . . . . .
C1 C -0.00323(17) 0.26575(14) 0.33929(17) 0.0173(3) Uani 1 1 d . . . . .
H1 H 0.0517 0.2608 0.4269 0.021 Uiso 1 1 calc R U . . .
C2 C -0.03561(18) 0.17697(13) 0.26239(18) 0.0178(3) Uani 1 1 d . . . . .
H2 H -0.0034 0.1109 0.2995 0.021 Uiso 1 1 calc R U . . .
C3 C -0.15089(17) 0.27455(14) 0.08819(17) 0.0172(3) Uani 1 1 d . . . . .
H3 H -0.2016 0.2796 -0.0012 0.021 Uiso 1 1 calc R U . . .
C4 C -0.12195(18) 0.36505(14) 0.16140(17) 0.0180(3) Uani 1 1 d . . . . .
H4 H -0.1521 0.4311 0.1226 0.022 Uiso 1 1 calc R U . . .
C5 C 0.43225(18) 0.38256(14) 0.53639(18) 0.0196(3) Uani 1 1 d . . . . .
H5 H 0.4257 0.3891 0.4435 0.024 Uiso 1 1 calc R U . . .
C6 C 0.53239(19) 0.32139(15) 0.60985(19) 0.0221(4) Uani 1 1 d . . . . .
H6 H 0.5934 0.2871 0.5677 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4558(2) 0.36072(15) 0.79873(19) 0.0243(4) Uani 1 1 d . . . . .
H7 H 0.4615 0.3548 0.8915 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3576(2) 0.42094(15) 0.72047(19) 0.0241(4) Uani 1 1 d . . . . .
H8 H 0.2963 0.4557 0.7617 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N3 2.1846(15) . ?
Ag1 N2 2.2202(14) 2 ?
Ag1 O1 2.5015(13) . ?
O1 N1 1.3024(18) . ?
O2 N4 1.282(2) . ?
N1 C4 1.350(2) . ?
N1 C1 1.352(2) . ?
N2 C3 1.337(2) . ?
N2 C2 1.344(2) . ?
N2 Ag1 2.2201(14) 2_545 ?
N3 C5 1.340(2) . ?
N3 C8 1.341(2) . ?
N4 C7 1.357(3) . ?
N4 C6 1.360(2) . ?
F1 P1 1.587(2) . ?
F2 P1 1.579(2) . ?
F3 P1 1.6206(19) . ?
F4 P1 1.552(2) . ?
F5 P1 1.646(8) . ?
F6 P1 1.614(9) . ?
F1' P1 1.626(4) . ?
F2' P1 1.529(4) . ?
F3' P1 1.536(5) . ?
F4' P1 1.631(4) . ?
F5' P1 1.48(2) . ?
F6' P1 1.54(2) . ?
C1 C2 1.375(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.371(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.369(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.369(3) . ?
C7 H7 0.9500 . ?
C8 H8 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
N3 Ag1 N2 152.49(6) . 2 ?
N3 Ag1 O1 117.31(5) . . ?
N2 Ag1 O1 88.64(5) 2 . ?
N1 O1 Ag1 130.32(10) . . ?
O1 N1 C4 119.72(15) . . ?
O1 N1 C1 121.48(15) . . ?
C4 N1 C1 118.79(15) . . ?
C3 N2 C2 116.25(15) . . ?
C3 N2 Ag1 121.55(12) . 2_545 ?
C2 N2 Ag1 121.82(12) . 2_545 ?
C5 N3 C8 115.36(16) . . ?
C5 N3 Ag1 123.72(12) . . ?
C8 N3 Ag1 120.92(12) . . ?
O2 N4 C7 121.27(16) . . ?
O2 N4 C6 121.06(16) . . ?
C7 N4 C6 117.67(16) . . ?
F5' P1 F2' 76.8(8) . . ?
F5' P1 F3' 82.5(9) . . ?
F2' P1 F3' 94.1(5) . . ?
F5' P1 F6' 172.6(11) . . ?
F2' P1 F6' 100.6(8) . . ?
F3' P1 F6' 90.8(6) . . ?
F4 P1 F2 91.64(19) . . ?
F4 P1 F1 90.7(2) . . ?
F2 P1 F1 175.51(14) . . ?
F4 P1 F6 88.9(3) . . ?
F2 P1 F6 84.7(3) . . ?
F1 P1 F6 91.5(3) . . ?
F4 P1 F3 176.64(11) . . ?
F2 P1 F3 88.43(16) . . ?
F1 P1 F3 89.01(17) . . ?
F6 P1 F3 87.7(3) . . ?
F5' P1 F1' 94.1(8) . . ?
F2' P1 F1' 170.3(3) . . ?
F3' P1 F1' 88.0(4) . . ?
F6' P1 F1' 88.7(8) . . ?
F5' P1 F4' 86.9(9) . . ?
F2' P1 F4' 91.2(5) . . ?
F3' P1 F4' 166.7(4) . . ?
F6' P1 F4' 100.2(6) . . ?
F1' P1 F4' 84.8(4) . . ?
F4 P1 F5 88.5(4) . . ?
F2 P1 F5 94.0(3) . . ?
F1 P1 F5 89.9(3) . . ?
F6 P1 F5 177.1(4) . . ?
F3 P1 F5 94.8(4) . . ?
N1 C1 C2 119.24(16) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
N2 C2 C1 122.96(16) . . ?
N2 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
N2 C3 C4 122.81(16) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N1 C4 C3 119.83(16) . . ?
N1 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N3 C5 C6 123.24(17) . . ?
N3 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
N4 C6 C5 120.21(17) . . ?
N4 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N4 C7 C8 119.64(17) . . ?
N4 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
N3 C8 C7 123.88(18) . . ?
N3 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 986757'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3rpu203
_audit_creation_date             2013-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            3
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C4 H4 Ag0.5 N2 O), B F4'
_chemical_formula_sum            'C8 H8 Ag B F4 N4 O2'
_chemical_formula_weight         386.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.88685(15)
_cell_length_b                   15.4949(3)
_cell_length_c                   15.4356(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.643(2)
_cell_angle_gamma                90.00
_cell_volume                     1158.42(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.7997
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18970
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.66
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                2580
_reflns_number_total             2663
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+12.4440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1092
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.0000 0.0000 0.5000 0.02478(17) Uani 1 2 d . . S T
Ag2 Ag -0.5000 0.5000 0.5000 0.02226(16) Uani 1 2 d . . S T
O1 O -0.0325(8) 0.4009(2) 0.4788(2) 0.0177(8) Uani 1 1 d . . . .
O2 O -0.9466(8) 0.4887(3) 0.1031(2) 0.0202(8) Uani 1 1 d . . . .
N1 N -0.0243(9) 0.3174(3) 0.4844(3) 0.0119(8) Uani 1 1 d . . . .
N2 N -0.0068(10) 0.1389(3) 0.4960(3) 0.0160(8) Uani 1 1 d . . . .
N3 N -0.8444(9) 0.4935(3) 0.1848(3) 0.0138(8) Uani 1 1 d . . . .
N4 N -0.6309(9) 0.5017(3) 0.3605(3) 0.0153(8) Uani 1 1 d . . . .
F1 F 0.2604(7) 0.2401(3) 0.3200(2) 0.0298(8) Uani 1 1 d . . . .
F2 F -0.0885(7) 0.3198(2) 0.2480(2) 0.0236(7) Uani 1 1 d . . . .
F3 F 0.2133(7) 0.2516(2) 0.1707(2) 0.0220(7) Uani 1 1 d . . . .
F4 F -0.0905(7) 0.1726(2) 0.2371(2) 0.0234(7) Uani 1 1 d . . . .
B1 B 0.0738(11) 0.2465(4) 0.2443(4) 0.0131(10) Uani 1 1 d . . . .
C1 C 0.1867(10) 0.2773(3) 0.5340(3) 0.0142(9) Uani 1 1 d . . . .
H1 H 0.3304 0.3103 0.5658 0.017 Uiso 1 1 calc . . R .
C2 C 0.1933(11) 0.1883(3) 0.5386(3) 0.0155(10) Uani 1 1 d . . . .
H2 H 0.3447 0.1612 0.5730 0.019 Uiso 1 1 calc . . R .
C3 C -0.2163(11) 0.1802(3) 0.4486(3) 0.0167(10) Uani 1 1 d . . . .
H3 H -0.3627 0.1468 0.4188 0.020 Uiso 1 1 calc . . R .
C4 C -0.2297(10) 0.2685(3) 0.4409(3) 0.0142(9) Uani 1 1 d . . . .
H4 H -0.3805 0.2952 0.4057 0.017 Uiso 1 1 calc . . R .
C5 C -0.5135(10) 0.4533(3) 0.3037(3) 0.0147(10) Uani 1 1 d . . . .
H5 H -0.3514 0.4218 0.3245 0.018 Uiso 1 1 calc . . R .
C6 C -0.6171(10) 0.4472(3) 0.2164(3) 0.0145(9) Uani 1 1 d . . . .
H6 H -0.5302 0.4109 0.1787 0.017 Uiso 1 1 calc . . R .
C7 C -0.9639(10) 0.5439(3) 0.2409(3) 0.0151(10) Uani 1 1 d . . . .
H7 H -1.1221 0.5774 0.2203 0.018 Uiso 1 1 calc . . R .
C8 C -0.8557(11) 0.5464(3) 0.3273(3) 0.0172(10) Uani 1 1 d . . . .
H8 H -0.9443 0.5815 0.3658 0.021 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 N2 2.153(4) 3_556 ?
Ag1 N2 2.153(4) . ?
Ag2 N4 2.164(4) . ?
Ag2 N4 2.164(4) 3_466 ?
O1 N1 1.296(5) . ?
O2 N3 1.295(5) . ?
N1 C1 1.351(6) . ?
N1 C4 1.361(6) . ?
N2 C2 1.343(7) . ?
N2 C3 1.340(7) . ?
N3 C6 1.358(7) . ?
N3 C7 1.354(6) . ?
N4 C5 1.340(7) . ?
N4 C8 1.341(7) . ?
F1 B1 1.387(6) . ?
F2 B1 1.391(6) . ?
F3 B1 1.403(6) . ?
F4 B1 1.395(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.375(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.377(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.369(7) . ?
C8 H8 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
N2 Ag1 N2 180.0 . 3_556 ?
N4 Ag2 N4 179.999(1) 3_466 . ?
O1 N1 C1 120.8(4) . . ?
O1 N1 C4 120.5(4) . . ?
C1 N1 C4 118.7(4) . . ?
C2 N2 Ag1 123.3(4) . . ?
C3 N2 Ag1 120.1(4) . . ?
C3 N2 C2 116.6(4) . . ?
O2 N3 C6 120.7(4) . . ?
O2 N3 C7 120.8(4) . . ?
C7 N3 C6 118.5(4) . . ?
C5 N4 Ag2 123.3(3) . . ?
C5 N4 C8 116.1(4) . . ?
C8 N4 Ag2 120.3(3) . . ?
F1 B1 F2 109.8(4) . . ?
F1 B1 F3 110.5(4) . . ?
F1 B1 F4 108.4(4) . . ?
F2 B1 F3 109.2(4) . . ?
F2 B1 F4 110.4(4) . . ?
F4 B1 F3 108.6(4) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0(5) . . ?
C2 C1 H1 120.0 . . ?
N2 C2 C1 122.3(5) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 H3 118.4 . . ?
N2 C3 C4 123.2(5) . . ?
C4 C3 H3 118.4 . . ?
N1 C4 C3 119.2(5) . . ?
N1 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N4 C5 H5 118.5 . . ?
N4 C5 C6 123.0(5) . . ?
C6 C5 H5 118.5 . . ?
N3 C6 C5 119.4(5) . . ?
N3 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N3 C7 H7 120.2 . . ?
N3 C7 C8 119.7(5) . . ?
C8 C7 H7 120.2 . . ?
N4 C8 C7 123.2(5) . . ?
N4 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
_database_code_depnum_ccdc_archive 'CCDC 986758'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rpunew

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            4
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H8 Ag N5 O5'
_chemical_formula_weight         362.06

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5100(13)
_cell_length_b                   7.0870(14)
_cell_length_c                   12.645(3)
_cell_angle_alpha                95.60(3)
_cell_angle_beta                 103.58(3)
_cell_angle_gamma                99.50(3)
_cell_volume                     553.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.849
_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5251
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13702
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2547
_reflns_number_gt                1309
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²] 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         2547
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0137
_refine_ls_wR_factor_ref         0.0482
_refine_ls_wR_factor_gt          0.0407
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003

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 -0.5000 0.0000 0.5000 0.01880(7) Uani 1 2 d S . P . .
Ag2 Ag 0.5000 0.5000 0.5000 0.01887(7) Uani 1 2 d S . P . .
O1 O -0.7567(2) -0.1285(2) -0.01315(11) 0.0168(3) Uani 1 1 d . . . . .
O2 O 0.2438(2) 0.37192(19) -0.01298(11) 0.0160(3) Uani 1 1 d . . . . .
O3 O 0.1417(6) 0.2062(5) 0.4663(3) 0.0266(8) Uani 0.5 1 d . . P A 1
O4 O -0.1737(5) 0.2770(5) 0.4667(3) 0.0277(8) Uani 0.5 1 d . . P A 1
O5 O 0.0608(4) 0.2793(4) 0.6196(2) 0.0194(7) Uani 0.5 1 d . . P A 1
O3' O 0.1725(5) 0.2225(5) 0.5333(3) 0.0281(8) Uani 0.5 1 d . . P A 2
O4' O -0.1396(6) 0.2942(5) 0.5334(3) 0.0274(8) Uani 0.5 1 d . . P A 2
O5' O -0.0599(4) 0.2197(4) 0.3797(2) 0.0176(6) Uani 0.5 1 d . . P A 2
N1 N -0.7028(2) -0.1018(2) 0.09220(13) 0.0106(3) Uani 1 1 d . . . . .
N2 N -0.5893(2) -0.0450(2) 0.32077(12) 0.0113(3) Uani 1 1 d . . . . .
N3 N 0.2949(2) 0.3980(2) 0.09226(13) 0.0109(3) Uani 1 1 d . . . . .
N4 N 0.4102(2) 0.4552(2) 0.32130(13) 0.0120(3) Uani 1 1 d . . . . .
N5 N 0.0007(3) 0.2499(3) 0.5005(2) 0.0322(5) Uani 1 1 d . . . . .
C1 C -0.5075(3) -0.1286(2) 0.14972(15) 0.0108(4) Uani 1 1 d . . . . .
H1 H -0.4079 -0.1676 0.1120 0.013 Uiso 1 1 calc R U . . .
C2 C -0.4552(3) -0.0990(3) 0.26244(16) 0.0123(4) Uani 1 1 d . . . . .
H2 H -0.3178 -0.1175 0.3012 0.015 Uiso 1 1 calc R U . . .
C3 C -0.7823(3) -0.0199(3) 0.26249(16) 0.0124(4) Uani 1 1 d . . . . .
H3 H -0.8811 0.0179 0.3011 0.015 Uiso 1 1 calc R U . . .
C4 C -0.8418(3) -0.0466(3) 0.14971(15) 0.0111(4) Uani 1 1 d . . . . .
H4 H -0.9792 -0.0269 0.1117 0.013 Uiso 1 1 calc R U . . .
C5 C 0.4923(3) 0.3720(3) 0.14977(15) 0.0125(4) Uani 1 1 d . . . . .
H5 H 0.5921 0.3342 0.1118 0.015 Uiso 1 1 calc R U . . .
C6 C 0.5446(3) 0.4009(3) 0.26265(16) 0.0126(4) Uani 1 1 d . . . . .
H6 H 0.6819 0.3819 0.3013 0.015 Uiso 1 1 calc R U . . .
C7 C 0.2172(3) 0.4808(3) 0.26245(16) 0.0125(4) Uani 1 1 d . . . . .
H7 H 0.1189 0.5199 0.3010 0.015 Uiso 1 1 calc R U . . .
C8 C 0.1568(3) 0.4529(3) 0.14998(16) 0.0126(4) Uani 1 1 d . . . . .
H8 H 0.0189 0.4717 0.1122 0.015 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.1807(16) . ?
Ag1 N2 2.1807(16) 2_456 ?
Ag2 N4 2.1742(16) . ?
Ag2 N4 2.1742(16) 2_666 ?
O1 N1 1.282(2) . ?
O2 N3 1.280(2) . ?
O3 N5 1.174(4) . ?
O4 N5 1.170(4) . ?
O5 N5 1.449(3) . ?
O3' N5 1.153(4) . ?
O4' N5 1.163(4) . ?
O5' N5 1.470(3) . ?
N1 C1 1.362(2) . ?
N1 C4 1.368(2) . ?
N2 C2 1.345(2) . ?
N2 C3 1.348(2) . ?
N3 C8 1.364(2) . ?
N3 C5 1.372(2) . ?
N4 C6 1.351(2) . ?
N4 C7 1.352(2) . ?
C1 C2 1.372(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.372(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.374(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.369(3) . ?
C7 H7 0.9500 . ?
C8 H8 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
N2 Ag1 N2 180.0 . 2_456 ?
N4 Ag2 N4 180.00(2) . 2_666 ?
O1 N1 C1 121.18(16) . . ?
O1 N1 C4 120.51(14) . . ?
C1 N1 C4 118.32(17) . . ?
C2 N2 C3 116.43(17) . . ?
C2 N2 Ag1 121.94(12) . . ?
C3 N2 Ag1 121.62(13) . . ?
O2 N3 C8 121.44(15) . . ?
O2 N3 C5 120.24(16) . . ?
C8 N3 C5 118.33(17) . . ?
C6 N4 C7 116.12(17) . . ?
C6 N4 Ag2 121.84(12) . . ?
C7 N4 Ag2 122.04(13) . . ?
O3' N5 O4' 139.7(4) . . ?
O4 N5 O3 138.7(4) . . ?
O4 N5 O5 110.7(3) . . ?
O3 N5 O5 110.6(3) . . ?
O3' N5 O5' 110.2(3) . . ?
O4' N5 O5' 110.1(3) . . ?
N1 C1 C2 119.64(17) . . ?
N1 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
N2 C2 C1 123.11(16) . . ?
N2 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
N2 C3 C4 122.72(17) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N1 C4 C3 119.78(16) . . ?
N1 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N3 C5 C6 119.47(17) . . ?
N3 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N4 C6 C5 123.09(17) . . ?
N4 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N4 C7 C8 123.09(18) . . ?
N4 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
N3 C8 C7 119.89(16) . . ?
N3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 C1 C2 -179.88(17) . . . . ?
C4 N1 C1 C2 -0.4(2) . . . . ?
C3 N2 C2 C1 -0.2(3) . . . . ?
Ag1 N2 C2 C1 179.89(13) . . . . ?
N1 C1 C2 N2 0.5(3) . . . . ?
C2 N2 C3 C4 -0.2(3) . . . . ?
Ag1 N2 C3 C4 179.75(13) . . . . ?
O1 N1 C4 C3 179.54(16) . . . . ?
C1 N1 C4 C3 0.0(3) . . . . ?
N2 C3 C4 N1 0.3(3) . . . . ?
O2 N3 C5 C6 179.89(17) . . . . ?
C8 N3 C5 C6 0.2(3) . . . . ?
C7 N4 C6 C5 -0.1(3) . . . . ?
Ag2 N4 C6 C5 -179.87(13) . . . . ?
N3 C5 C6 N4 -0.2(3) . . . . ?
C6 N4 C7 C8 0.5(3) . . . . ?
Ag2 N4 C7 C8 -179.79(13) . . . . ?
O2 N3 C8 C7 -179.56(16) . . . . ?
C5 N3 C8 C7 0.1(3) . . . . ?
N4 C7 C8 N3 -0.5(3) . . . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.061



_database_code_depnum_ccdc_archive 'CCDC 986759'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3rpu201
_audit_creation_date             2013-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            5
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C6 H4 Ag F3 N2 O3, C6 H6 Ag F3 N2 O4'
_chemical_formula_sum            'C12 H10 Ag2 F6 N4 O7'
_chemical_formula_weight         651.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3257(3)
_cell_length_b                   12.5005(2)
_cell_length_c                   13.7721(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.254(3)
_cell_angle_gamma                90.00
_cell_volume                     1804.58(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30718
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.58
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                3842
_reflns_number_total             4145
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0190P)²+1.8406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0453
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(F1')=Sof(F2')=Sof(F3')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ag1 Ag 0.351796(14) 0.033818(11) 0.454615(12) 0.02182(5) Uani 1 1 d . . .
Ag2 Ag 0.031304(14) 0.029410(11) 0.386114(11) 0.02118(5) Uani 1 1 d . . .
O1 O 0.31182(13) -0.41581(10) 0.24618(11) 0.0232(3) Uani 1 1 d . . .
O2 O -0.02170(13) -0.41217(10) 0.15456(11) 0.0223(3) Uani 1 1 d . . .
O3 O 0.34949(13) 0.20277(10) 0.49142(11) 0.0219(3) Uani 1 1 d . . .
O4 O 0.30846(13) 0.19822(11) 0.63913(11) 0.0231(3) Uani 1 1 d . . .
O5 O 0.00215(12) 0.20539(10) 0.39920(10) 0.0176(3) Uani 1 1 d . . .
O6 O -0.20331(12) 0.19508(11) 0.38335(11) 0.0213(3) Uani 1 1 d . . .
O7 O 0.17879(15) 0.01381(13) 0.56572(12) 0.0251(3) Uani 1 1 d . . .
H7A H 0.205(3) -0.043(3) 0.591(2) 0.046(9) Uiso 1 1 d . . .
H7B H 0.226(3) 0.057(3) 0.596(2) 0.045(9) Uiso 1 1 d . . .
N1 N 0.34813(14) -0.12633(12) 0.39014(11) 0.0152(3) Uani 1 1 d . . .
N2 N 0.32459(13) -0.32415(12) 0.29197(12) 0.0158(3) Uani 1 1 d . . .
N3 N 0.01035(14) -0.12612(12) 0.30451(12) 0.0155(3) Uani 1 1 d . . .
N4 N -0.01199(14) -0.32157(12) 0.20198(11) 0.0152(3) Uani 1 1 d . . .
F1 F 0.2010(2) 0.39193(16) 0.5756(2) 0.0355(6) Uani 0.677(6) 1 d A 1 .
F2 F 0.2955(4) 0.40682(18) 0.4698(2) 0.0504(11) Uani 0.677(6) 1 d A 1 .
F3 F 0.4026(3) 0.4103(4) 0.6351(4) 0.0573(18) Uani 0.677(6) 1 d A 1 .
F1' F 0.2247(6) 0.4067(4) 0.5012(8) 0.085(5) Uani 0.323(6) 1 d A 2 .
F2' F 0.4200(6) 0.4074(4) 0.5313(5) 0.057(2) Uani 0.323(6) 1 d A 2 .
F3' F 0.3635(13) 0.4107(11) 0.6557(10) 0.087(5) Uani 0.323(6) 1 d A 2 .
F4 F -0.09196(12) 0.39930(9) 0.48522(9) 0.0278(3) Uani 1 1 d . . .
F5 F -0.22856(11) 0.40154(9) 0.32569(9) 0.0284(3) Uani 1 1 d . . .
F6 F -0.02884(12) 0.41393(9) 0.35662(10) 0.0281(3) Uani 1 1 d . . .
C1 C 0.37678(16) -0.14018(14) 0.30479(14) 0.0162(3) Uani 1 1 d . . .
H1 H 0.4060 -0.0802 0.2778 0.019 Uiso 1 1 calc . . R
C2 C 0.36592(16) -0.23704(14) 0.25446(14) 0.0165(3) Uani 1 1 d . . .
H2 H 0.3871 -0.2430 0.1942 0.020 Uiso 1 1 calc . . R
C3 C 0.29684(16) -0.31246(14) 0.37984(14) 0.0173(3) Uani 1 1 d . . .
H3 H 0.2693 -0.3722 0.4084 0.021 Uiso 1 1 calc . . R
C4 C 0.30896(16) -0.21385(15) 0.42658(14) 0.0168(3) Uani 1 1 d . . .
H4 H 0.2888 -0.2071 0.4873 0.020 Uiso 1 1 calc . . R
C5 C 0.04226(16) -0.13781(14) 0.22047(14) 0.0162(3) Uani 1 1 d . . .
H5 H 0.0730 -0.0771 0.1958 0.019 Uiso 1 1 calc . . R
C6 C 0.03258(16) -0.23332(14) 0.16856(14) 0.0157(3) Uani 1 1 d . . .
H6 H 0.0568 -0.2378 0.1098 0.019 Uiso 1 1 calc . . R
C7 C -0.04624(17) -0.31152(15) 0.28621(14) 0.0172(3) Uani 1 1 d . . .
H7 H -0.0782 -0.3715 0.3110 0.021 Uiso 1 1 calc . . R
C8 C -0.03430(16) -0.21387(14) 0.33519(14) 0.0163(3) Uani 1 1 d . . .
H8 H -0.0589 -0.2083 0.3937 0.020 Uiso 1 1 calc . . R
C9 C 0.32448(16) 0.24185(14) 0.56549(14) 0.0155(3) Uani 1 1 d A . .
C10 C 0.3127(2) 0.36500(16) 0.56208(16) 0.0265(4) Uani 1 1 d . . .
C11 C -0.10505(16) 0.24207(14) 0.38794(13) 0.0142(3) Uani 1 1 d . . .
C12 C -0.11385(17) 0.36549(14) 0.38687(14) 0.0173(3) 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 Ag1 3.2201(3) 3_656 ?
Ag1 O3 2.1744(13) . ?
Ag1 N1 2.1840(15) . ?
Ag2 O5 2.2418(12) . ?
Ag2 O7 2.4119(15) . ?
Ag2 N3 2.2129(15) . ?
O1 N2 1.2894(19) . ?
O2 N4 1.2911(19) . ?
O3 C9 1.256(2) . ?
O4 C9 1.224(2) . ?
O5 C11 1.251(2) . ?
O6 C11 1.239(2) . ?
O7 H7A 0.79(3) . ?
O7 H7B 0.77(3) . ?
N1 C1 1.344(2) . ?
N1 C4 1.347(2) . ?
N2 C2 1.362(2) . ?
N2 C3 1.368(2) . ?
N3 C5 1.345(2) . ?
N3 C8 1.341(2) . ?
N4 C6 1.364(2) . ?
N4 C7 1.361(2) . ?
F1 C10 1.388(3) . ?
F2 C10 1.319(3) . ?
F3 C10 1.262(4) . ?
F1' C10 1.156(5) . ?
F2' C10 1.526(6) . ?
F3' C10 1.325(12) . ?
F4 C12 1.349(2) . ?
F5 C12 1.331(2) . ?
F6 C12 1.331(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.373(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.375(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.376(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.544(3) . ?
C11 C12 1.546(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ag1 Ag1 105.51(4) . 3_656 ?
O3 Ag1 N1 170.07(5) . . ?
N1 Ag1 Ag1 76.92(4) . 3_656 ?
O5 Ag2 O7 93.60(5) . . ?
N3 Ag2 O5 155.81(5) . . ?
N3 Ag2 O7 110.44(5) . . ?
C9 O3 Ag1 126.39(12) . . ?
C11 O5 Ag2 121.00(11) . . ?
Ag2 O7 H7A 122(2) . . ?
Ag2 O7 H7B 125(2) . . ?
H7A O7 H7B 109(3) . . ?
C1 N1 Ag1 120.00(12) . . ?
C1 N1 C4 116.36(15) . . ?
C4 N1 Ag1 123.45(12) . . ?
O1 N2 C2 121.06(16) . . ?
O1 N2 C3 120.44(15) . . ?
C2 N2 C3 118.50(15) . . ?
C5 N3 Ag2 121.37(12) . . ?
C8 N3 Ag2 122.63(12) . . ?
C8 N3 C5 116.00(15) . . ?
O2 N4 C6 120.69(15) . . ?
O2 N4 C7 120.99(15) . . ?
C7 N4 C6 118.32(15) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.25(17) . . ?
C2 C1 H1 118.4 . . ?
N2 C2 C1 119.34(16) . . ?
N2 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
N2 C3 H3 120.2 . . ?
N2 C3 C4 119.65(16) . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 122.89(16) . . ?
N1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
N3 C5 H5 118.4 . . ?
N3 C5 C6 123.20(17) . . ?
C6 C5 H5 118.4 . . ?
N4 C6 C5 119.60(16) . . ?
N4 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N4 C7 H7 120.2 . . ?
N4 C7 C8 119.52(16) . . ?
C8 C7 H7 120.2 . . ?
N3 C8 C7 123.35(16) . . ?
N3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
O3 C9 C10 113.97(16) . . ?
O4 C9 O3 130.49(17) . . ?
O4 C9 C10 115.54(16) . . ?
F1 C10 F2' 144.6(3) . . ?
F1 C10 C9 108.08(18) . . ?
F2 C10 F1 102.9(2) . . ?
F2 C10 F2' 55.7(3) . . ?
F2 C10 F3' 128.1(7) . . ?
F2 C10 C9 113.84(18) . . ?
F3 C10 F1 106.6(3) . . ?
F3 C10 F2 111.7(4) . . ?
F3 C10 F2' 65.1(4) . . ?
F3 C10 C9 112.9(3) . . ?
F1' C10 F1 53.7(6) . . ?
F1' C10 F2 49.4(6) . . ?
F1' C10 F3 126.1(4) . . ?
F1' C10 F2' 101.5(6) . . ?
F1' C10 F3' 116.7(8) . . ?
F1' C10 C9 120.8(3) . . ?
F2' C10 C9 106.6(2) . . ?
F3' C10 F1 81.2(6) . . ?
F3' C10 F2' 91.3(6) . . ?
F3' C10 C9 113.5(7) . . ?
O5 C11 C12 115.02(15) . . ?
O6 C11 O5 130.05(17) . . ?
O6 C11 C12 114.79(15) . . ?
F4 C12 C11 108.45(14) . . ?
F5 C12 F4 107.08(15) . . ?
F5 C12 C11 112.83(15) . . ?
F6 C12 F4 106.98(15) . . ?
F6 C12 F5 107.23(15) . . ?
F6 C12 C11 113.92(15) . . ?
#===END
_database_code_depnum_ccdc_archive 'CCDC 986760'
