# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1569 data_bpyzag _audit_creation_method SHELXL-97 _chemical_name_systematic ; '{Silver(I)(2,2'-bipyrazine)](tetrafluoroborate)}n.MeNO2 solvate' ; _chemical_name_common '{[Ag(2,2'-bpyz)]BF4.2MeNO2}' _chemical_formula_moiety '{[Ag(2,2'-bpyz)]BF4.2MeNO2}' _chemical_formula_sum 'C10 H12 Ag B F4 N6 O4' _chemical_formula_weight 474.94 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P4(3)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 11.396(7) _cell_length_b 11.396(7) _cell_length_c 13.913(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1807(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 16 _cell_measurement_theta_min 10 _cell_measurement_theta_max 12.5 _exptl_crystal_description column _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.746 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936 _exptl_absorpt_coefficient_mu 1.183 _exptl_absorpt_correction_type 'psi-scans' _exptl_absorpt_correction_T_min 0.646 _exptl_absorpt_correction_T_max 0.782 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Stoe Stadi-4 Four-Circle Diffractometer' _diffrn_measurement_method 'omega-theta' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% '4% decay corrected during processing' _diffrn_reflns_number 2365 _diffrn_reflns_av_R_equivalents 0.0852 _diffrn_reflns_av_sigmaI/netI 0.0591 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.53 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1595 _reflns_number_gt 1391 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STADI-4 (stoe & cie, 1996a)' _computing_cell_refinement 'STADI-4 (stoe & cie, 1996a)' _computing_data_reduction 'X-RED (stoe & cie, 1996b)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (version 5.03)(Sheldrick, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+7.9908P] 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 'riding model' _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 -0.12(12) _refine_ls_number_reflns 1595 _refine_ls_number_parameters 120 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0684 _refine_ls_R_factor_gt 0.0549 _refine_ls_wR_factor_ref 0.1359 _refine_ls_wR_factor_gt 0.1262 _refine_ls_goodness_of_fit_ref 1.176 _refine_ls_restrained_S_all 1.176 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.60919(5) 0.39081(5) 0.2500 0.0268(3) Uani 1 d S . . N1 N 0.6951(6) 0.2291(7) 0.3387(5) 0.0289(17) Uani 1 d . . . C2 C 0.7879(7) 0.1772(8) 0.2997(6) 0.027(2) Uani 1 d . . . C3 C 0.8468(7) 0.0896(8) 0.3486(6) 0.027(2) Uani 1 d . . . H3A H 0.9126 0.0537 0.3188 0.032 Uiso 1 calc R . . N4 N 0.8148(7) 0.0530(7) 0.4367(5) 0.0274(16) Uani 1 d . . . C5 C 0.7205(7) 0.1077(10) 0.4742(5) 0.032(2) Uani 1 d . . . H5A H 0.6925 0.0840 0.5355 0.038 Uiso 1 calc R . . C6 C 0.6636(9) 0.1966(9) 0.4265(6) 0.036(2) Uani 1 d . . . H6A H 0.6001 0.2357 0.4571 0.043 Uiso 1 calc R . . B1 B 0.1258(8) -0.1258(8) 0.2500 0.036(3) Uani 1 d S . . F1 F 0.0577(7) -0.0986(9) 0.3263(5) 0.088(3) Uani 1 d . . . F2 F 0.2414(6) -0.1075(9) 0.2696(8) 0.103(3) Uani 1 d . . . C1S C 0.0088(14) -0.4667(12) 0.1059(9) 0.064(4) Uani 1 d . . . H1S1 H 0.0140 -0.5476 0.0824 0.096 Uiso 1 calc R . . H1S2 H -0.0736 -0.4418 0.1066 0.096 Uiso 1 calc R . . H1S3 H 0.0409 -0.4623 0.1711 0.096 Uiso 1 calc R . . N1S N 0.0641(12) -0.4030(14) 0.0535(9) 0.082(4) Uani 1 d . . . O2S O 0.1681(13) -0.4132(15) 0.0292(9) 0.130(5) Uani 1 d . . . O1S O -0.0002(14) -0.2958(12) 0.0216(10) 0.136(5) Uani 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 0.0284(3) 0.0284(3) 0.0235(4) -0.0051(3) -0.0051(3) 0.0036(5) N1 0.025(4) 0.039(4) 0.023(4) 0.004(3) 0.005(3) 0.007(3) C2 0.028(5) 0.030(5) 0.022(4) -0.001(4) 0.001(3) 0.003(4) C3 0.024(4) 0.033(5) 0.024(4) 0.000(4) 0.002(3) 0.005(4) N4 0.028(4) 0.032(4) 0.022(3) 0.003(3) 0.001(3) 0.002(3) C5 0.034(5) 0.042(5) 0.020(4) 0.004(4) 0.006(3) 0.000(5) C6 0.035(5) 0.045(6) 0.029(5) 0.004(4) 0.013(4) 0.012(5) B1 0.032(5) 0.032(5) 0.043(7) 0.004(5) 0.004(5) 0.008(6) F1 0.075(5) 0.127(8) 0.061(4) 0.005(5) 0.026(4) 0.038(6) F2 0.040(4) 0.110(6) 0.159(9) 0.013(8) 0.001(5) -0.006(5) C1S 0.068(9) 0.064(8) 0.060(8) 0.029(7) -0.014(7) -0.032(7) N1S 0.086(9) 0.098(11) 0.062(7) -0.018(8) -0.028(7) 0.015(9) O2S 0.111(10) 0.173(14) 0.105(9) -0.020(9) 0.023(8) 0.022(10) O1S 0.168(14) 0.116(11) 0.123(12) 0.006(10) -0.019(10) -0.029(10) _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 N4 2.223(8) 5_655 y Ag1 N4 2.223(8) 3_544 ? Ag1 N1 2.425(7) 8_665 y Ag1 N1 2.425(7) . ? N1 C6 1.326(11) . ? N1 C2 1.327(11) . ? C2 C3 1.382(12) . ? C2 C2 1.494(16) 8_665 ? C3 N4 1.345(10) . ? N4 C5 1.348(12) . ? N4 Ag1 2.223(8) 4 ? C5 C6 1.374(13) . ? B1 F1 1.352(10) 8 ? B1 F1 1.352(10) . ? B1 F2 1.362(11) . ? B1 F2 1.362(11) 8 ? C1S N1S 1.206(18) . ? N1S O2S 1.239(16) . ? N1S O1S 1.492(19) . ? 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 N4 Ag1 N4 143.6(4) 5_655 3_544 y N4 Ag1 N1 104.0(3) 5_655 8_665 y N4 Ag1 N1 105.9(3) 3_544 8_665 y N4 Ag1 N1 105.9(3) 5_655 . y N4 Ag1 N1 104.0(3) 3_544 . ? N1 Ag1 N1 69.2(3) 8_665 . y C6 N1 C2 117.9(8) . . ? C6 N1 Ag1 124.8(6) . . ? C2 N1 Ag1 116.9(5) . . ? N1 C2 C3 120.5(7) . . ? N1 C2 C2 118.2(5) . 8_665 ? C3 C2 C2 121.3(5) . 8_665 ? N4 C3 C2 122.8(8) . . ? C3 N4 C5 115.2(8) . . ? C3 N4 Ag1 120.9(6) . 4 ? C5 N4 Ag1 122.8(6) . 4 ? N4 C5 C6 122.1(7) . . ? N1 C6 C5 121.5(9) . . ? F1 B1 F1 110.7(12) 8 . ? F1 B1 F2 106.9(6) 8 . ? F1 B1 F2 111.3(6) . . ? F1 B1 F2 111.3(6) 8 8 ? F1 B1 F2 106.9(6) . 8 ? F2 B1 F2 109.7(13) . 8 ? C1S N1S O2S 127.5(18) . . ? C1S N1S O1S 114.5(15) . . ? O2S N1S O1S 117.7(17) . . ? 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 N4 Ag1 N1 C6 76.6(8) 5_655 . . . ? N4 Ag1 N1 C6 -82.2(8) 3_544 . . . ? N1 Ag1 N1 C6 175.8(10) 8_665 . . . ? N4 Ag1 N1 C2 -96.6(7) 5_655 . . . ? N4 Ag1 N1 C2 104.6(7) 3_544 . . . ? N1 Ag1 N1 C2 2.7(5) 8_665 . . . ? C6 N1 C2 C3 2.0(13) . . . . ? Ag1 N1 C2 C3 175.6(7) . . . . ? C6 N1 C2 C2 179.1(10) . . . 8_665 ? Ag1 N1 C2 C2 -7.2(13) . . . 8_665 ? N1 C2 C3 N4 -0.4(14) . . . . ? C2 C2 C3 N4 -177.4(10) 8_665 . . . ? C2 C3 N4 C5 0.2(12) . . . . ? C2 C3 N4 Ag1 168.4(7) . . . 4 ? C3 N4 C5 C6 -1.8(13) . . . . ? Ag1 N4 C5 C6 -169.7(8) 4 . . . ? C2 N1 C6 C5 -3.5(15) . . . . ? Ag1 N1 C6 C5 -176.6(7) . . . . ? N4 C5 C6 N1 3.5(16) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.742 _refine_diff_density_min -0.536 _refine_diff_density_rms 0.122 #===END data_agbpyza _audit_creation_method SHELXL-97 _chemical_name_systematic ; '[Ag(2,2'-bipyrazine)(acetonitrile)]tetrafluoroborate' ; _chemical_name_common AgbpzBF4 _chemical_formula_moiety '[Ag(C8H6N4)(CH3CN)]BF4' _chemical_formula_sum 'C10 H9 Ag B F4 N5' _chemical_formula_weight 393.90 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 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 7.326(3) _cell_length_b 18.423(6) _cell_length_c 10.218(4) _cell_angle_alpha 90.00 _cell_angle_beta 100.35(4) _cell_angle_gamma 90.00 _cell_volume 1356.7(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 39 _cell_measurement_theta_min 10 _cell_measurement_theta_max 15 _exptl_crystal_description trapezoid _exptl_crystal_colour colourless _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.929 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 768 _exptl_absorpt_coefficient_mu 1.531 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.875 _exptl_absorpt_correction_T_max 0.946 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Stoe Stadi-4' _diffrn_measurement_method 'omega-theta' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 'random variation +/- 4.3%' _diffrn_reflns_number 2384 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0614 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 25.01 _reflns_number_total 2384 _reflns_number_gt 1794 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STADI-4 (stoe & cie, 1996a)' _computing_cell_refinement 'STADI-4 (stoe & cie, 1996a)' _computing_data_reduction 'X-RED (stoe & cie, 1996b)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (version 5.03)(Sheldrick, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+7.6397P] 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 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2384 _refine_ls_number_parameters 191 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0829 _refine_ls_R_factor_gt 0.0531 _refine_ls_wR_factor_ref 0.1060 _refine_ls_wR_factor_gt 0.0913 _refine_ls_goodness_of_fit_ref 1.157 _refine_ls_restrained_S_all 1.157 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.23180(7) 0.88430(3) 0.90371(6) 0.02231(17) Uani 1 d . . . C1 C 0.3998(10) 0.6910(4) 1.1841(7) 0.0239(17) Uani 1 d . . . H1A H 0.3339 0.6528 1.2173 0.029 Uiso 1 calc R . . C2 C 0.3082(10) 0.7344(4) 1.0850(7) 0.0226(17) Uani 1 d . . . H2A H 0.1801 0.7261 1.0524 0.027 Uiso 1 calc R . . N3 N 0.3941(8) 0.7881(3) 1.0329(6) 0.0210(14) Uani 1 d . . . C4 C 0.5755(9) 0.7985(4) 1.0821(7) 0.0187(16) Uani 1 d . . . C5 C 0.6694(9) 0.8573(4) 1.0199(7) 0.0191(16) Uani 1 d . . . N6 N 0.5598(8) 0.9078(3) 0.9521(6) 0.0204(14) Uani 1 d . . . C7 C 0.6414(10) 0.9594(4) 0.8909(8) 0.0241(18) Uani 1 d . . . H7A H 0.5683 0.9970 0.8442 0.029 Uiso 1 calc R . . C8 C 0.8321(9) 0.9587(4) 0.8948(7) 0.0193(16) Uani 1 d . . . H8A H 0.8857 0.9953 0.8483 0.023 Uiso 1 calc R . . N9 N 0.9423(8) 0.9085(3) 0.9615(6) 0.0200(14) Uani 1 d . . . C10 C 0.8601(9) 0.8587(4) 1.0255(7) 0.0202(16) Uani 1 d . . . H10A H 0.9345 0.8230 1.0767 0.024 Uiso 1 calc R . . C11 C 0.6675(10) 0.7552(4) 1.1844(7) 0.0213(17) Uani 1 d . . . H11A H 0.7948 0.7643 1.2186 0.026 Uiso 1 calc R . . N12 N 0.5807(8) 0.7008(3) 1.2363(6) 0.0240(15) Uani 1 d . . . N1S N 0.2003(9) 0.9936(4) 0.7618(8) 0.0376(18) Uani 1 d . . . C2S C 0.2197(11) 1.0196(5) 0.6660(9) 0.035(2) Uani 1 d . . . C3S C 0.2511(14) 1.0523(6) 0.5428(10) 0.065(3) Uani 1 d . . . H3S1 H 0.3705 1.0778 0.5584 0.098 Uiso 1 calc R . . H3S2 H 0.1514 1.0869 0.5110 0.098 Uiso 1 calc R . . H3S3 H 0.2525 1.0144 0.4758 0.098 Uiso 1 calc R . . B1 B 0.2378(13) 0.8494(6) 0.3711(9) 0.036(2) Uani 1 d . . . F1 F 0.3876(8) 0.8121(3) 0.4368(7) 0.073(2) Uani 1 d . . . F2 F 0.1121(8) 0.8003(4) 0.3075(6) 0.077(2) Uani 1 d . . . F3 F 0.2892(10) 0.8950(4) 0.2821(7) 0.086(2) Uani 1 d . . . F4 F 0.1581(12) 0.8846(5) 0.4624(8) 0.113(3) Uani 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 0.0107(2) 0.0225(3) 0.0322(3) 0.0021(3) -0.00018(19) 0.0012(3) C1 0.022(4) 0.023(4) 0.025(4) 0.001(3) 0.001(3) -0.006(3) C2 0.024(4) 0.021(4) 0.023(4) -0.001(3) 0.003(3) -0.003(3) N3 0.014(3) 0.019(3) 0.029(4) 0.000(3) 0.001(3) 0.001(3) C4 0.016(3) 0.019(4) 0.021(4) -0.006(3) 0.001(3) 0.000(3) C5 0.016(3) 0.017(4) 0.024(4) -0.006(3) 0.006(3) 0.005(3) N6 0.018(3) 0.017(3) 0.026(3) 0.001(3) 0.005(3) 0.000(2) C7 0.026(4) 0.019(4) 0.029(4) 0.000(3) 0.007(3) 0.007(3) C8 0.015(4) 0.020(4) 0.024(4) -0.006(3) 0.004(3) -0.004(3) N9 0.016(3) 0.020(3) 0.023(3) -0.005(3) 0.000(2) 0.002(2) C10 0.016(3) 0.017(4) 0.026(4) 0.004(3) 0.000(3) 0.009(3) C11 0.019(4) 0.024(4) 0.021(4) 0.005(3) 0.002(3) -0.001(3) N12 0.018(3) 0.026(4) 0.025(4) 0.004(3) -0.004(3) -0.001(3) N1S 0.023(4) 0.044(5) 0.044(5) 0.017(4) 0.003(3) 0.003(3) C2S 0.021(4) 0.034(5) 0.046(6) 0.009(4) 0.000(4) -0.004(4) C3S 0.049(6) 0.076(8) 0.067(7) 0.035(6) -0.001(6) -0.015(6) B1 0.030(5) 0.049(6) 0.030(6) 0.005(5) 0.003(5) 0.006(5) F1 0.036(3) 0.068(4) 0.104(5) 0.020(4) -0.017(3) 0.006(3) F2 0.045(3) 0.112(6) 0.067(4) 0.005(4) -0.011(3) -0.030(4) F3 0.099(5) 0.071(5) 0.091(5) 0.044(4) 0.026(4) -0.002(4) F4 0.147(7) 0.106(6) 0.098(6) -0.022(5) 0.053(5) 0.047(6) _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 N9 2.345(6) 1_455 y Ag1 N3 2.394(6) . y Ag1 N6 2.404(6) . y Ag1 N12 2.435(6) 4_575 y Ag1 N1S 2.467(7) . y C1 N12 1.349(9) . ? C1 C2 1.368(10) . ? C2 N3 1.334(9) . ? N3 C4 1.347(9) . ? C4 C11 1.388(10) . ? C4 C5 1.487(10) . ? C5 N6 1.338(9) . ? C5 C10 1.388(9) . ? N6 C7 1.336(9) . ? C7 C8 1.390(9) . ? C8 N9 1.331(9) . ? N9 C10 1.331(9) . ? N9 Ag1 2.345(6) 1_655 ? C11 N12 1.346(9) . ? N12 Ag1 2.435(6) 4_676 ? N1S C2S 1.122(10) . ? C2S C3S 1.451(13) . ? B1 F3 1.340(11) . ? B1 F4 1.352(11) . ? B1 F1 1.366(11) . ? B1 F2 1.369(12) . ? 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 N9 Ag1 N3 112.6(2) 1_455 . y N9 Ag1 N6 146.1(2) 1_455 . y N3 Ag1 N6 69.0(2) . . y N9 Ag1 N12 89.0(2) 1_455 4_575 y N3 Ag1 N12 91.6(2) . 4_575 y N6 Ag1 N12 124.9(2) . 4_575 y N9 Ag1 N1S 90.0(2) 1_455 . y N3 Ag1 N1S 155.9(2) . . y N6 Ag1 N1S 87.6(2) . . y N12 Ag1 N1S 97.5(2) 4_575 . y N12 C1 C2 122.1(7) . . ? N3 C2 C1 121.7(7) . . ? C2 N3 C4 117.4(6) . . ? C2 N3 Ag1 123.1(5) . . ? C4 N3 Ag1 117.4(5) . . ? N3 C4 C11 120.9(7) . . ? N3 C4 C5 116.4(6) . . ? C11 C4 C5 122.7(6) . . ? N6 C5 C10 120.9(7) . . ? N6 C5 C4 116.6(6) . . ? C10 C5 C4 122.4(6) . . ? C7 N6 C5 117.4(6) . . ? C7 N6 Ag1 123.1(5) . . ? C5 N6 Ag1 117.8(5) . . ? N6 C7 C8 120.7(7) . . ? N9 C8 C7 122.3(7) . . ? C8 N9 C10 116.3(6) . . ? C8 N9 Ag1 119.7(5) . 1_655 ? C10 N9 Ag1 120.1(4) . 1_655 ? N9 C10 C5 122.2(6) . . ? N12 C11 C4 121.6(7) . . ? C11 N12 C1 116.4(6) . . ? C11 N12 Ag1 124.7(5) . 4_676 ? C1 N12 Ag1 118.8(5) . 4_676 ? C2S N1S Ag1 148.1(7) . . ? N1S C2S C3S 178.1(10) . . ? F3 B1 F4 112.2(9) . . ? F3 B1 F1 110.5(8) . . ? F4 B1 F1 108.1(8) . . ? F3 B1 F2 109.8(8) . . ? F4 B1 F2 107.9(9) . . ? F1 B1 F2 108.2(9) . . ? _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 0.739 _refine_diff_density_min -0.607 _refine_diff_density_rms 0.144