# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof L Barbour'
_publ_contact_author_address     
;
Department of Chemistry
University of Stellenbosch
7602 Matieland
Stellenbosch
7602
SOUTH AFRICA
;
_publ_contact_author_email       LJB@SUN.AC.ZA

_publ_section_title              
;
Borromean sheets assembled by self-supporting
argentophilic interactions
;
loop_
_publ_author_name
'L. Barbour'
'Liliana Dobrzanska'
'Helgard G. Raubenheimer'

data_D
_database_code_depnum_ccdc_archive 'CCDC 270010'
#:\Documents\_Papers\In Preparation\Liliana-Borromean_ChemComm\Structure\XM.CIF

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 Ag B3 F6 N6'
_chemical_formula_weight         653.82

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.9626(5)
_cell_length_b                   13.9626(5)
_cell_length_c                   7.4577(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1259.12(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             658
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7497
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7945
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         28.23
_reflns_number_total             1984
_reflns_number_gt                1904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0350P)^2^+0.4933P] 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_number_reflns         1984
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.004
_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 0.0000 0.0000 0.29472(2) 0.01969(8) Uani 1 3 d S . .
C1 C 0.20510(14) 0.27146(14) 0.1525(2) 0.0264(3) Uani 1 1 d . A 3
H1A H 0.1245 0.2283 0.1403 0.040 Uiso 1 1 calc R A 3
H1B H 0.2385 0.2985 0.0343 0.040 Uiso 1 1 calc R A 3
H1C H 0.2252 0.3344 0.2323 0.040 Uiso 1 1 calc R A 3
B1B B 0.6667 0.3333 -0.069(6) 0.084(12) Uani 0.378(4) 3 d SP . 2
C2 C 0.24616(13) 0.20033(13) 0.22887(19) 0.0210(3) Uani 1 1 d . A 3
N3 N 0.18387(11) 0.09729(11) 0.28674(18) 0.0208(3) Uani 1 1 d . A 3
C4 C 0.25659(14) 0.06400(15) 0.3467(2) 0.0247(3) Uani 1 1 d . A 3
H4 H 0.2357 -0.0065 0.3962 0.030 Uiso 1 1 calc R A 3
C5 C 0.36193(15) 0.14714(15) 0.3243(2) 0.0285(4) Uani 1 1 d . A 3
H5 H 0.4276 0.1463 0.3544 0.034 Uiso 1 1 calc R A 3
N6 N 0.35442(11) 0.23324(12) 0.24862(18) 0.0251(3) Uani 1 1 d . A 3
C7 C 0.44783(14) 0.34313(16) 0.2070(2) 0.0324(4) Uani 1 1 d . A 3
H7A H 0.4303 0.3720 0.0981 0.039 Uiso 1 1 calc R A 3
H7B H 0.5139 0.3367 0.1809 0.039 Uiso 1 1 calc R A 3
C8 C 0.47411(13) 0.42448(15) 0.3597(2) 0.0277(4) Uani 1 1 d . A 3
C9 C 0.46241(14) 0.51658(15) 0.3377(2) 0.0313(4) Uani 1 1 d . . 3
H9 H 0.4366 0.5283 0.2266 0.038 Uiso 1 1 calc R . 3
C10 C 0.51186(15) 0.40794(15) 0.5233(3) 0.0311(4) Uani 1 1 d . . 3
H10 H 0.5201 0.3450 0.5399 0.037 Uiso 1 1 calc R . 3
F1A F 0.6667 0.3333 -0.2697(5) 0.0419(9) Uani 0.622(4) 3 d SP . 1
F2A F 0.67253(17) 0.43064(14) -0.0197(3) 0.0354(6) Uani 0.622(4) 1 d P . 1
F1B F 0.7200(3) 0.4427(3) -0.1276(6) 0.0461(12) Uani 0.378(4) 1 d P . 2
F2B F 0.6667 0.3333 0.1201(8) 0.0389(14) Uani 0.378(4) 3 d SP . 2
B1A B 0.6667 0.3333 -0.0803(14) 0.019(2) Uani 0.622(4) 3 d SP . 1

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 0.01882(9) 0.01882(9) 0.02141(12) 0.000 0.000 0.00941(5)
C1 0.0284(8) 0.0248(8) 0.0237(8) 0.0019(6) -0.0011(6) 0.0116(7)
B1B 0.061(16) 0.061(16) 0.13(4) 0.000 0.000 0.030(8)
C2 0.0199(7) 0.0243(8) 0.0160(7) -0.0031(6) 0.0000(5) 0.0089(6)
N3 0.0204(6) 0.0231(6) 0.0190(6) -0.0018(5) -0.0017(5) 0.0108(5)
C4 0.0261(8) 0.0291(8) 0.0219(7) -0.0018(6) -0.0029(6) 0.0162(7)
C5 0.0243(8) 0.0385(10) 0.0258(8) -0.0060(7) -0.0051(6) 0.0181(7)
N6 0.0186(6) 0.0285(7) 0.0224(7) -0.0036(5) 0.0005(5) 0.0075(6)
C7 0.0214(8) 0.0332(9) 0.0272(8) -0.0025(7) 0.0047(7) 0.0021(7)
C8 0.0154(7) 0.0298(8) 0.0257(8) -0.0003(7) 0.0019(6) 0.0021(6)
C9 0.0225(8) 0.0329(9) 0.0255(8) 0.0028(7) -0.0038(6) 0.0042(7)
C10 0.0237(8) 0.0284(9) 0.0327(9) 0.0014(7) -0.0026(7) 0.0065(7)
F1A 0.0448(13) 0.0448(13) 0.0362(19) 0.000 0.000 0.0224(7)
F2A 0.0331(10) 0.0257(9) 0.0494(13) -0.0010(8) -0.0002(9) 0.0161(8)
F1B 0.0383(19) 0.0328(17) 0.066(3) 0.0088(16) -0.0047(19) 0.0169(15)
F2B 0.0337(19) 0.0337(19) 0.049(4) 0.000 0.000 0.0169(9)
B1A 0.016(3) 0.016(3) 0.027(4) 0.000 0.000 0.0079(17)

_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 2.2254(13) . ?
Ag1 N3 2.2254(13) 3 ?
Ag1 N3 2.2254(13) 2 ?
Ag1 Ag1 3.0619(4) 4_556 ?
C1 C2 1.486(2) . ?
B1B F2B 1.41(5) . ?
B1B F1B 1.393(15) 3_665 ?
B1B F1B 1.393(15) 2_655 ?
B1B F1B 1.393(15) . ?
C2 N3 1.327(2) . ?
C2 N6 1.350(2) . ?
N3 C4 1.385(2) . ?
C4 C5 1.353(3) . ?
C5 N6 1.379(2) . ?
N6 C7 1.466(2) . ?
C7 C8 1.518(2) . ?
C8 C9 1.385(3) . ?
C8 C10 1.393(3) . ?
C9 C10 1.391(3) 4_666 ?
C10 C9 1.391(3) 4_666 ?
F1A B1A 1.412(11) . ?
F2A B1A 1.395(4) . ?
B1A F2A 1.395(4) 3_665 ?
B1A F2A 1.395(4) 2_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
N3 Ag1 N3 119.929(3) . 3 ?
N3 Ag1 N3 119.929(3) . 2 ?
N3 Ag1 N3 119.929(3) 3 2 ?
N3 Ag1 Ag1 91.53(3) . 4_556 ?
N3 Ag1 Ag1 91.53(3) 3 4_556 ?
N3 Ag1 Ag1 91.53(3) 2 4_556 ?
F2B B1B F1B 108.3(19) . 3_665 ?
F2B B1B F1B 108.3(19) . 2_655 ?
F1B B1B F1B 110.6(18) 3_665 2_655 ?
F2B B1B F1B 108.3(19) . . ?
F1B B1B F1B 110.6(18) 3_665 . ?
F1B B1B F1B 110.6(18) 2_655 . ?
N3 C2 N6 110.42(15) . . ?
N3 C2 C1 125.90(14) . . ?
N6 C2 C1 123.68(15) . . ?
C2 N3 C4 106.01(14) . . ?
C2 N3 Ag1 126.95(11) . . ?
C4 N3 Ag1 127.01(11) . . ?
C5 C4 N3 109.68(15) . . ?
C4 C5 N6 105.95(15) . . ?
C2 N6 C5 107.95(14) . . ?
C2 N6 C7 126.27(16) . . ?
C5 N6 C7 125.69(15) . . ?
N6 C7 C8 112.32(14) . . ?
C9 C8 C10 119.21(17) . . ?
C9 C8 C7 120.61(17) . . ?
C10 C8 C7 120.17(18) . . ?
C8 C9 C10 120.62(17) . 4_666 ?
C9 C10 C8 120.16(18) 4_666 . ?
F2A B1A F2A 110.0(4) 3_665 2_655 ?
F2A B1A F2A 110.0(4) 3_665 . ?
F2A B1A F2A 110.0(4) 2_655 . ?
F2A B1A F1A 108.9(4) 3_665 . ?
F2A B1A F1A 108.9(4) 2_655 . ?
F2A B1A F1A 108.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.069