# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Dr Raphael Raptis'
_publ_contact_author_address     
;
Department of Chemistry
University of Puerto Rico
Rio Piedras Campus
PO Box 23346
San Juan
PR 00931
PUERTO RICO
;

_publ_contact_author_email       RAPHAEL@ADAM.UPRR.PR

_publ_section_title              
;
A robust, porous, cationic silver(I)
3,5-diphenyl-1,2,4-triazolate framework with an uninodal 49.66 net.
;
loop_
_publ_author_name
'Raphael Raptis'
'Guang Yang'

data_1.(H3O)(NO3)3.9H2O #(yg207)
_database_code_depnum_ccdc_archive 'CCDC 234366'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         (H3O)(NO3)3.9H2O
_chemical_formula_sum            'C84 H63 Ag8 N21 O10'
_chemical_formula_weight         2389.51

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

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)22

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

_cell_length_a                   21.790(3)
_cell_length_b                   21.790(3)
_cell_length_c                   12.020(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4942.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2340
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4652
_exptl_absorpt_correction_T_max  0.5500
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'Bruker AXS SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29229
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_sigmaI/netI    0.1226
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.63
_reflns_number_total             3805
_reflns_number_gt                1806
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART-NT V5.0'
_computing_cell_refinement       'BRUKER SMART-NT V5.0'
_computing_data_reduction        'BRUKER SAINT-NT V5/6.0'
_computing_structure_solution    'BRUKER SHELXTL-NT V5.1'
_computing_structure_refinement  'BRUKER SHELXTL-NT V5.1'
_computing_molecular_graphics    'BRUKER SHELXTL-NT V5.1'
_computing_publication_material  'BRUKER SHELXTL-NT V5.1'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1110P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(13)
_refine_ls_number_reflns         3805
_refine_ls_number_parameters     154
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2010
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.928
_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 0.73758(3) 0.26242(3) 0.7500 0.0462(3) Uani 1 2 d S . .
Ag2 Ag 0.6667 0.3333 0.58998(13) 0.0549(4) Uani 1 3 d S . .
Ag3 Ag 1.0000 0.50056(13) 0.5000 0.0566(4) Uani 1 2 d S . .
N1 N 0.8074(5) 0.3437(5) 0.6439(9) 0.056(3) Uani 1 1 d D . .
N2 N 0.7843(3) 0.3928(6) 0.6017(7) 0.050(3) Uani 1 1 d D . .
N3 N 0.9028(3) 0.4435(6) 0.5794(7) 0.043(3) Uani 1 1 d D . .
C1 C 0.8412(6) 0.4492(6) 0.5620(10) 0.076(6) Uani 1 1 d D . .
C2 C 0.8806(5) 0.3786(6) 0.6287(11) 0.048(3) Uani 1 1 d D . .
C3 C 0.8404(5) 0.5069(5) 0.5098(8) 0.075(5) Uani 1 1 d G . .
C4 C 0.8929(4) 0.5758(6) 0.5339(8) 0.068(4) Uani 1 1 d G . .
H4A H 0.9320 0.5839 0.5763 0.081 Uiso 1 1 calc R . .
C5 C 0.8871(6) 0.6327(4) 0.4946(10) 0.091(6) Uani 1 1 d G . .
H5A H 0.9223 0.6788 0.5107 0.109 Uiso 1 1 calc R . .
C6 C 0.8288(7) 0.6207(5) 0.4313(9) 0.131(11) Uani 1 1 d G . .
H6A H 0.8249 0.6587 0.4050 0.157 Uiso 1 1 calc R . .
C7 C 0.7762(5) 0.5517(6) 0.4072(7) 0.088(5) Uani 1 1 d G . .
H7A H 0.7372 0.5436 0.3648 0.106 Uiso 1 1 calc R . .
C8 C 0.7820(5) 0.4948(4) 0.4464(8) 0.092(6) Uani 1 1 d G . .
H8A H 0.7468 0.4487 0.4303 0.110 Uiso 1 1 calc R . .
C9 C 0.9240(4) 0.3503(5) 0.6673(9) 0.055(4) Uani 1 1 d G . .
C10 C 0.9922(4) 0.3966(4) 0.7051(11) 0.185(16) Uani 1 1 d G . .
H10A H 1.0083 0.4449 0.7092 0.222 Uiso 1 1 calc R . .
C11 C 1.0363(4) 0.3706(6) 0.7367(11) 0.118(8) Uani 1 1 d G . .
H11A H 1.0819 0.4015 0.7620 0.142 Uiso 1 1 calc R . .
C12 C 1.0121(6) 0.2984(7) 0.7306(10) 0.119(8) Uani 1 1 d G . .
H12A H 1.0416 0.2810 0.7518 0.142 Uiso 1 1 calc R . .
C13 C 0.9440(7) 0.2521(5) 0.6928(10) 0.123(8) Uani 1 1 d G . .
H13A H 0.9278 0.2038 0.6887 0.148 Uiso 1 1 calc R . .
C14 C 0.8999(5) 0.2781(5) 0.6612(8) 0.076(5) Uani 1 1 d G . .
H14A H 0.8542 0.2472 0.6359 0.092 Uiso 1 1 calc R . .
O1 O 0.6351(14) 0.1984(14) 0.176(2) 0.276(13) Uiso 1 1 d . . .
O2 O 0.5566(12) 0.113(2) 0.2500 0.294(17) Uiso 1 2 d S . .
N4 N 0.5851(9) 0.1701(17) 0.2500 0.146(9) Uiso 1 2 d S . .
O1W O 0.6667 0.3333 0.2500 0.040(4) Uani 1 6 d S . .
H1W H 0.6614 0.2872 0.2143 0.048 Uiso 0.50 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0354(4) 0.0354(4) 0.0576(7) 0.0066(12) 0.0066(12) 0.0102(4)
Ag2 0.0294(4) 0.0294(4) 0.1059(13) 0.000 0.000 0.0147(2)
Ag3 0.0343(6) 0.0534(5) 0.0756(8) 0.0137(3) 0.0275(6) 0.0172(3)
N1 0.032(6) 0.059(7) 0.071(8) 0.012(6) 0.007(5) 0.017(5)
N2 0.031(4) 0.034(7) 0.054(6) 0.038(7) 0.003(4) -0.007(6)
N3 0.037(4) 0.039(7) 0.039(5) 0.014(6) 0.008(4) 0.009(5)
C1 0.026(7) 0.124(15) 0.034(8) 0.017(8) 0.007(6) 0.005(7)
C2 0.018(6) 0.044(7) 0.071(9) -0.001(7) 0.001(6) 0.007(5)
C3 0.103(14) 0.098(13) 0.051(9) 0.036(9) 0.024(9) 0.070(12)
C4 0.050(8) 0.042(8) 0.097(12) 0.009(8) 0.022(8) 0.013(7)
C5 0.115(15) 0.068(12) 0.066(12) 0.011(10) -0.010(11) 0.028(11)
C6 0.19(3) 0.086(13) 0.068(12) 0.015(10) -0.014(15) 0.037(16)
C7 0.129(18) 0.113(13) 0.084(10) 0.029(9) 0.034(16) 0.106(17)
C8 0.079(11) 0.162(18) 0.058(10) 0.026(11) -0.019(9) 0.078(13)
C9 0.036(7) 0.061(9) 0.066(10) 0.006(7) -0.004(6) 0.023(7)
C10 0.027(7) 0.087(12) 0.44(5) 0.08(2) 0.017(16) 0.028(8)
C11 0.040(8) 0.121(14) 0.18(2) 0.076(19) -0.024(14) 0.032(9)
C12 0.077(11) 0.19(2) 0.118(18) 0.073(17) 0.009(14) 0.086(13)
C13 0.132(18) 0.127(17) 0.16(2) 0.036(15) 0.003(15) 0.105(16)
C14 0.084(12) 0.104(14) 0.074(12) 0.007(10) 0.011(9) 0.072(11)
O1W 0.012(4) 0.012(4) 0.097(12) 0.000 0.000 0.0059(18)

_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 2.094(8) . ?
Ag1 N1 2.094(8) 10_666 ?
Ag1 Ag2 3.2958(13) . ?
Ag1 Ag2 3.2958(13) 10_666 ?
Ag2 N2 2.225(6) 3_665 ?
Ag2 N2 2.225(6) . ?
Ag2 N2 2.225(6) 2_655 ?
Ag2 Ag1 3.2958(13) 2_655 ?
Ag2 Ag1 3.2958(13) 3_665 ?
Ag3 N3 2.076(6) 9_766 ?
Ag3 N3 2.076(6) . ?
N1 C2 1.393(12) . ?
N1 N2 1.480(14) . ?
N2 C1 1.323(13) . ?
N3 C2 1.379(14) . ?
N3 C1 1.423(14) . ?
C1 C3 1.413(11) . ?
C2 C9 1.440(10) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
O1 N4 1.30(3) . ?
O2 N4 1.08(4) . ?
N4 O1 1.30(3) 11_655 ?

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 N1 168.2(5) . 10_666 ?
N1 Ag1 Ag2 63.9(3) . . ?
N1 Ag1 Ag2 105.8(3) 10_666 . ?
N1 Ag1 Ag2 105.8(3) . 10_666 ?
N1 Ag1 Ag2 63.9(3) 10_666 10_666 ?
Ag2 Ag1 Ag2 71.41(5) . 10_666 ?
N2 Ag2 N2 119.61(5) 3_665 . ?
N2 Ag2 N2 119.61(5) 3_665 2_655 ?
N2 Ag2 N2 119.61(5) . 2_655 ?
N2 Ag2 Ag1 63.5(3) 3_665 . ?
N2 Ag2 Ag1 64.0(3) . . ?
N2 Ag2 Ag1 140.7(2) 2_655 . ?
N2 Ag2 Ag1 140.7(2) 3_665 2_655 ?
N2 Ag2 Ag1 63.5(3) . 2_655 ?
N2 Ag2 Ag1 64.0(3) 2_655 2_655 ?
Ag1 Ag2 Ag1 89.37(4) . 2_655 ?
N2 Ag2 Ag1 64.0(3) 3_665 3_665 ?
N2 Ag2 Ag1 140.7(2) . 3_665 ?
N2 Ag2 Ag1 63.5(3) 2_655 3_665 ?
Ag1 Ag2 Ag1 89.37(4) . 3_665 ?
Ag1 Ag2 Ag1 89.37(4) 2_655 3_665 ?
N3 Ag3 N3 169.9(8) 9_766 . ?
C2 N1 N2 105.6(6) . . ?
C2 N1 Ag1 133.7(7) . . ?
N2 N1 Ag1 117.0(6) . . ?
C1 N2 N1 107.2(6) . . ?
C1 N2 Ag2 142.1(7) . . ?
N1 N2 Ag2 108.1(6) . . ?
C2 N3 C1 106.8(6) . . ?
C2 N3 Ag3 122.8(8) . . ?
C1 N3 Ag3 127.2(7) . . ?
N2 C1 C3 124.3(10) . . ?
N2 C1 N3 110.6(7) . . ?
C3 C1 N3 125.0(9) . . ?
N3 C2 N1 109.6(7) . . ?
N3 C2 C9 127.5(9) . . ?
N1 C2 C9 122.7(9) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C1 119.9(8) . . ?
C8 C3 C1 119.5(8) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C3 120.0 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C2 119.2(8) . . ?
C14 C9 C2 120.7(8) . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C13 C12 C11 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C9 120.0 . . ?
O2 N4 O1 114(2) . . ?
O2 N4 O1 114(2) . 11_655 ?
O1 N4 O1 131(4) . 11_655 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.155
#==========================================================END

data_1.(BF4)12H2O #(yg209)
_database_code_depnum_ccdc_archive 'CCDC 234367'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         (BF4)12H2O
_chemical_formula_sum            'C84 H60 Ag8 B2 F8 N18'
_chemical_formula_weight         2358.08

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

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)22

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

_cell_length_a                   21.599(3)
_cell_length_b                   21.599(3)
_cell_length_c                   12.196(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4927.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29339
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         28.48
_reflns_number_total             3950
_reflns_number_gt                2365
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART-NT V5.0'
_computing_cell_refinement       'BRUKER SMART-NT V5.0'
_computing_data_reduction        'BRUKER SAINT-NT V5/6.0'
_computing_structure_solution    'BRUKER SHELXTL-NT V5.1'
_computing_structure_refinement  'BRUKER SHELXTL-NT V5.1'
_computing_molecular_graphics    'BRUKER SHELXTL-NT V5.1'
_computing_publication_material  'BRUKER SHELXTL-NT V5.1'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1102P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(9)
_refine_ls_number_reflns         3950
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.3333 0.6667 0.60130(9) 0.0467(3) Uani 1 3 d S . .
Ag2 Ag 0.25981(2) 0.51962(4) 0.7500 0.0481(3) Uani 1 2 d S . .
Ag3 Ag 0.0000 0.50122(8) 0.5000 0.0499(3) Uani 1 2 d S . .
B1 B 0.3333 0.6667 0.2500 0.099(11) Uani 1 6 d S . .
C1 C 0.1176(5) 0.4992(5) 0.6344(8) 0.050(2) Uani 1 1 d . . .
C2 C 0.1580(5) 0.6027(5) 0.5679(8) 0.052(3) Uani 1 1 d . . .
C3 C 0.0703(5) 0.4255(6) 0.6667(9) 0.058(3) Uani 1 1 d . . .
C4 C 0.0013(6) 0.4027(6) 0.7092(10) 0.082(4) Uani 1 1 d . . .
H4 H -0.0155 0.4348 0.7127 0.099 Uiso 1 1 calc R . .
C5 C -0.0410(6) 0.3343(6) 0.7452(17) 0.091(4) Uani 1 1 d . . .
H5 H -0.0853 0.3207 0.7762 0.109 Uiso 1 1 calc R . .
C6 C -0.0189(8) 0.2875(7) 0.7359(16) 0.100(5) Uani 1 1 d . . .
H6 H -0.0511 0.2400 0.7522 0.121 Uiso 1 1 calc R . .
C7 C 0.0474(10) 0.3046(8) 0.7042(14) 0.121(6) Uani 1 1 d . . .
H7 H 0.0636 0.2721 0.7083 0.145 Uiso 1 1 calc R . .
C8 C 0.0919(7) 0.3761(6) 0.6636(11) 0.082(4) Uani 1 1 d . . .
H8 H 0.1365 0.3890 0.6345 0.098 Uiso 1 1 calc R . .
C9 C 0.1627(5) 0.6674(6) 0.5165(8) 0.056(3) Uani 1 1 d . . .
C10 C 0.1087(6) 0.6848(7) 0.5404(9) 0.067(3) Uani 1 1 d . . .
H10 H 0.0692 0.6536 0.5819 0.081 Uiso 1 1 calc R . .
C11 C 0.1147(9) 0.7476(8) 0.5022(12) 0.098(5) Uani 1 1 d . . .
H11 H 0.0806 0.7603 0.5196 0.118 Uiso 1 1 calc R . .
C12 C 0.1774(10) 0.7945(8) 0.4321(11) 0.104(6) Uani 1 1 d . . .
H12 H 0.1825 0.8368 0.4039 0.125 Uiso 1 1 calc R . .
C13 C 0.2256(10) 0.7758(9) 0.4103(9) 0.081(3) Uani 1 1 d . . .
H13 H 0.2643 0.8053 0.3658 0.098 Uiso 1 1 calc R . .
C14 C 0.2204(6) 0.7133(6) 0.4517(9) 0.072(3) Uani 1 1 d . . .
H14 H 0.2559 0.7022 0.4358 0.086 Uiso 1 1 calc R . .
F1 F 0.3333 0.6667 0.352(2) 0.116(9) Uani 0.50 3 d SP . .
F2 F 0.3696(7) 0.7392(13) 0.2500 0.40(2) Uani 1 2 d S . .
N1 N 0.2140(3) 0.6027(6) 0.6073(5) 0.0462(16) Uani 1 1 d . . .
N2 N 0.1878(4) 0.5341(4) 0.6501(7) 0.0496(19) Uani 1 1 d . . .
N3 N 0.0972(3) 0.5434(5) 0.5829(5) 0.0479(17) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0316(3) 0.0316(3) 0.0770(7) 0.000 0.000 0.01578(15)
Ag2 0.0383(3) 0.0492(5) 0.0603(5) 0.000 -0.0027(8) 0.0246(2)
Ag3 0.0296(4) 0.0578(4) 0.0530(5) -0.00597(15) -0.0119(3) 0.01480(19)
B1 0.086(16) 0.086(16) 0.13(4) 0.000 0.000 0.043(8)
C1 0.036(5) 0.058(6) 0.060(6) -0.001(5) -0.007(4) 0.026(5)
C2 0.031(4) 0.063(6) 0.050(6) -0.001(4) -0.001(4) 0.015(4)
C3 0.044(5) 0.066(7) 0.058(6) 0.001(5) -0.004(5) 0.022(5)
C4 0.037(5) 0.067(7) 0.110(11) 0.019(6) -0.007(5) 0.002(5)
C5 0.057(6) 0.070(7) 0.120(11) 0.041(13) 0.021(11) 0.013(5)
C6 0.086(9) 0.056(7) 0.111(12) 0.007(10) 0.002(11) -0.001(6)
C7 0.112(13) 0.052(8) 0.153(16) 0.006(8) 0.017(10) 0.006(8)
C8 0.077(9) 0.048(7) 0.093(10) 0.004(6) 0.014(7) 0.011(6)
C9 0.043(5) 0.059(6) 0.065(7) 0.002(5) -0.015(5) 0.024(5)
C10 0.065(7) 0.082(8) 0.069(7) 0.005(6) 0.002(6) 0.047(7)
C11 0.149(15) 0.091(10) 0.085(10) -0.011(8) -0.025(10) 0.082(11)
C12 0.17(2) 0.078(10) 0.075(8) 0.018(8) -0.004(10) 0.073(14)
C13 0.080(11) 0.064(10) 0.090(8) 0.007(13) -0.022(14) 0.028(6)
C14 0.062(7) 0.080(8) 0.060(7) 0.017(6) 0.004(6) 0.025(6)
F1 0.145(15) 0.145(15) 0.058(14) 0.000 0.000 0.072(8)
F2 0.55(5) 0.17(2) 0.34(4) 0.000 -0.07(5) 0.085(11)
N1 0.033(3) 0.061(6) 0.049(4) -0.009(6) -0.007(3) 0.027(5)
N2 0.035(4) 0.044(5) 0.060(5) -0.005(4) -0.013(3) 0.013(4)
N3 0.031(3) 0.054(6) 0.044(3) -0.007(5) -0.007(2) 0.010(5)

_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 2.235(6) . ?
Ag1 N1 2.235(6) 3_565 ?
Ag1 N1 2.235(6) 2_665 ?
Ag1 Ag2 3.2946(10) 3_565 ?
Ag1 Ag2 3.2946(10) 2_665 ?
Ag1 Ag2 3.2946(10) . ?
Ag2 N2 2.118(7) . ?
Ag2 N2 2.118(7) 11_556 ?
Ag2 Ag1 3.2946(10) 10_666 ?
Ag3 N3 2.085(6) 9_556 ?
Ag3 N3 2.085(6) . ?
B1 F1 1.24(2) . ?
B1 F1 1.24(2) 10_665 ?
B1 F2 1.36(3) 2_665 ?
B1 F2 1.36(3) . ?
B1 F2 1.36(3) 3_565 ?
C1 N2 1.328(11) . ?
C1 N3 1.384(13) . ?
C1 C3 1.452(14) . ?
C2 N1 1.302(12) . ?
C2 N3 1.310(11) . ?
C2 C9 1.488(14) . ?
C3 C8 1.360(16) . ?
C3 C4 1.414(16) . ?
C4 C5 1.363(15) . ?
C5 C6 1.321(18) . ?
C6 C7 1.35(2) . ?
C7 C8 1.439(18) . ?
C9 C14 1.387(14) . ?
C9 C10 1.422(14) . ?
C10 C11 1.378(18) . ?
C11 C12 1.49(2) . ?
C12 C13 1.320(19) . ?
C13 C14 1.392(16) . ?
N1 N2 1.396(13) . ?

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 N1 119.89(2) . 3_565 ?
N1 Ag1 N1 119.89(2) . 2_665 ?
N1 Ag1 N1 119.89(2) 3_565 2_665 ?
N1 Ag1 Ag2 66.1(3) . 3_565 ?
N1 Ag1 Ag2 62.3(3) 3_565 3_565 ?
N1 Ag1 Ag2 144.66(17) 2_665 3_565 ?
N1 Ag1 Ag2 144.66(17) . 2_665 ?
N1 Ag1 Ag2 66.1(3) 3_565 2_665 ?
N1 Ag1 Ag2 62.3(3) 2_665 2_665 ?
Ag2 Ag1 Ag2 92.61(3) 3_565 2_665 ?
N1 Ag1 Ag2 62.3(3) . . ?
N1 Ag1 Ag2 144.66(17) 3_565 . ?
N1 Ag1 Ag2 66.1(3) 2_665 . ?
Ag2 Ag1 Ag2 92.61(3) 3_565 . ?
Ag2 Ag1 Ag2 92.61(3) 2_665 . ?
N2 Ag2 N2 165.3(4) . 11_556 ?
N2 Ag2 Ag1 102.1(2) . 10_666 ?
N2 Ag2 Ag1 64.9(2) 11_556 10_666 ?
N2 Ag2 Ag1 64.9(2) . . ?
N2 Ag2 Ag1 102.1(2) 11_556 . ?
Ag1 Ag2 Ag1 66.80(4) 10_666 . ?
N3 Ag3 N3 172.3(6) 9_556 . ?
F1 B1 F1 180.000(7) . 10_665 ?
F1 B1 F2 90.000(10) . 2_665 ?
F1 B1 F2 90.000(10) 10_665 2_665 ?
F1 B1 F2 90.000(5) . . ?
F1 B1 F2 90.000(7) 10_665 . ?
F2 B1 F2 120.000(5) 2_665 . ?
F1 B1 F2 90.000(3) . 3_565 ?
F1 B1 F2 90.000(3) 10_665 3_565 ?
F2 B1 F2 120.000(1) 2_665 3_565 ?
F2 B1 F2 120.000(6) . 3_565 ?
N2 C1 N3 109.9(9) . . ?
N2 C1 C3 124.1(9) . . ?
N3 C1 C3 126.0(8) . . ?
N1 C2 N3 115.1(10) . . ?
N1 C2 C9 121.9(9) . . ?
N3 C2 C9 122.9(9) . . ?
C8 C3 C4 116.9(11) . . ?
C8 C3 C1 121.6(10) . . ?
C4 C3 C1 121.4(10) . . ?
C5 C4 C3 120.9(13) . . ?
C6 C5 C4 119.9(14) . . ?
C5 C6 C7 123.9(14) . . ?
C6 C7 C8 116.1(17) . . ?
C3 C8 C7 121.7(14) . . ?
C14 C9 C10 119.4(11) . . ?
C14 C9 C2 121.7(10) . . ?
C10 C9 C2 118.8(10) . . ?
C11 C10 C9 120.4(13) . . ?
C10 C11 C12 117.9(14) . . ?
C13 C12 C11 119.8(14) . . ?
C12 C13 C14 122.0(16) . . ?
C9 C14 C13 120.5(13) . . ?
C2 N1 N2 104.8(7) . . ?
C2 N1 Ag1 140.6(8) . . ?
N2 N1 Ag1 113.4(6) . . ?
C1 N2 N1 106.9(7) . . ?
C1 N2 Ag2 135.5(7) . . ?
N1 N2 Ag2 115.8(5) . . ?
C2 N3 C1 103.3(8) . . ?
C2 N3 Ag3 131.0(7) . . ?
C1 N3 Ag3 121.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        28.48
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.159