data_a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ag Bi2 I8, C8 H20 N' _chemical_formula_sum 'C8 H20 Ag Bi2 I8 N' _chemical_formula_weight 1671.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Bi' 'Bi' -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.460(5) _cell_length_b 14.058(4) _cell_length_c 13.200(4) _cell_angle_alpha 90.00 _cell_angle_beta 108.872(3) _cell_angle_gamma 90.00 _cell_volume 2714.6(14) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 6693 _cell_measurement_theta_min 2.0103 _cell_measurement_theta_max 27.4835 _exptl_crystal_description 'block' _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.089 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2848 _exptl_absorpt_coefficient_mu 22.740 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.129 _exptl_absorpt_correction_T_max 0.162 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 130(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 'Mercury70 (2x2 bin mode)' _diffrn_measurement_method 'CCD_Profile_fitting' _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20731 _diffrn_reflns_av_R_equivalents 0.0380 _diffrn_reflns_av_sigmaI/netI 0.0350 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_theta_max 27.49 _reflns_number_total 6225 _reflns_number_gt 5421 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _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^)+(0.0446P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6225 _refine_ls_number_parameters 186 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0457 _refine_ls_R_factor_gt 0.0375 _refine_ls_wR_factor_ref 0.0871 _refine_ls_wR_factor_gt 0.0827 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _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 Bi1 Bi 0.23060(2) 0.51096(2) 0.40050(2) 0.01340(8) Uani 1 1 d . . . Bi2 Bi 0.49778(2) 0.50410(2) 0.31703(2) 0.01218(8) Uani 1 1 d . . . I1 I 0.06958(4) 0.39037(4) 0.33530(5) 0.02046(13) Uani 1 1 d . . . I2 I 0.15807(4) 0.62827(4) 0.54068(4) 0.01860(13) Uani 1 1 d . . . I3 I 0.16093(4) 0.65122(4) 0.22162(4) 0.01941(13) Uani 1 1 d . . . I4 I 0.32895(4) 0.37350(4) 0.59456(4) 0.01514(12) Uani 1 1 d . . . I5 I 0.32297(4) 0.38509(4) 0.25695(4) 0.01623(12) Uani 1 1 d . . . I6 I 0.42084(4) 0.63348(3) 0.47259(4) 0.01322(11) Uani 1 1 d . . . I7 I 0.42738(4) 0.63625(4) 0.13649(4) 0.01642(12) Uani 1 1 d . . . I8 I 0.57377(4) 0.38968(4) 0.17675(4) 0.01754(13) Uani 1 1 d . . . Ag1 Ag 0.69703(5) 0.26208(5) 0.31443(6) 0.02806(17) Uani 1 1 d . . . N1 N -0.1793(5) 0.5729(4) 0.1183(5) 0.0130(14) Uani 1 1 d . . . C1 C -0.2211(6) 0.4839(5) 0.0594(7) 0.0167(17) Uani 1 1 d . . . H1A H -0.2354 0.4955 -0.0183 0.020 Uiso 1 1 calc R . . H1B H -0.2798 0.4723 0.0725 0.020 Uiso 1 1 calc R . . C2 C -0.1638(6) 0.3940(6) 0.0881(8) 0.025(2) Uani 1 1 d . . . H2A H -0.1033 0.4058 0.0817 0.037 Uiso 1 1 calc R . . H2B H -0.1941 0.3426 0.0393 0.037 Uiso 1 1 calc R . . H2C H -0.1571 0.3756 0.1619 0.037 Uiso 1 1 calc R . . C3 C -0.0880(6) 0.5947(6) 0.1032(7) 0.0200(18) Uani 1 1 d . . . H3A H -0.0444 0.5441 0.1395 0.024 Uiso 1 1 calc R . . H3B H -0.0649 0.6551 0.1407 0.024 Uiso 1 1 calc R . . C4 C -0.0861(7) 0.6033(7) -0.0111(7) 0.027(2) Uani 1 1 d . . . H4A H -0.1023 0.5420 -0.0475 0.040 Uiso 1 1 calc R . . H4B H -0.0247 0.6218 -0.0098 0.040 Uiso 1 1 calc R . . H4C H -0.1302 0.6517 -0.0493 0.040 Uiso 1 1 calc R . . C5 C -0.2448(6) 0.6559(6) 0.0733(7) 0.0177(18) Uani 1 1 d . . . H5A H -0.2169 0.7151 0.1104 0.021 Uiso 1 1 calc R . . H5B H -0.2519 0.6636 -0.0036 0.021 Uiso 1 1 calc R . . C6 C -0.3376(6) 0.6442(6) 0.0846(7) 0.0200(19) Uani 1 1 d . . . H6A H -0.3676 0.5882 0.0441 0.030 Uiso 1 1 calc R . . H6B H -0.3745 0.7009 0.0567 0.030 Uiso 1 1 calc R . . H6C H -0.3314 0.6359 0.1603 0.030 Uiso 1 1 calc R . . C7 C -0.1631(6) 0.5582(6) 0.2368(6) 0.0166(17) Uani 1 1 d . . . H7A H -0.1223 0.5027 0.2612 0.020 Uiso 1 1 calc R . . H7B H -0.2223 0.5425 0.2468 0.020 Uiso 1 1 calc R . . C8 C -0.1211(8) 0.6435(6) 0.3088(7) 0.029(2) Uani 1 1 d . . . H8A H -0.0634 0.6614 0.2980 0.044 Uiso 1 1 calc R . . H8B H -0.1094 0.6261 0.3839 0.044 Uiso 1 1 calc R . . H8C H -0.1636 0.6974 0.2903 0.044 Uiso 1 1 calc R . . 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 Bi1 0.01510(18) 0.01361(16) 0.01121(15) 0.00005(11) 0.00388(13) -0.00099(12) Bi2 0.01513(17) 0.01241(15) 0.00905(15) 0.00010(10) 0.00396(12) 0.00028(11) I1 0.0162(3) 0.0162(3) 0.0260(3) 0.0002(2) 0.0025(2) -0.0021(2) I2 0.0231(3) 0.0174(3) 0.0173(3) -0.0031(2) 0.0094(2) -0.0002(2) I3 0.0187(3) 0.0203(3) 0.0169(3) 0.0072(2) 0.0025(2) -0.0024(2) I4 0.0183(3) 0.0141(3) 0.0122(2) 0.00085(19) 0.0038(2) -0.0022(2) I5 0.0185(3) 0.0166(3) 0.0137(3) -0.00329(19) 0.0054(2) -0.0032(2) I6 0.0168(3) 0.0114(2) 0.0114(2) -0.00040(18) 0.0044(2) -0.0002(2) I7 0.0202(3) 0.0159(3) 0.0131(2) 0.0042(2) 0.0053(2) 0.0030(2) I8 0.0238(3) 0.0166(3) 0.0137(2) -0.0009(2) 0.0082(2) 0.0043(2) Ag1 0.0231(4) 0.0252(4) 0.0354(4) 0.0050(3) 0.0087(3) 0.0025(3) N1 0.020(4) 0.010(3) 0.007(3) -0.001(2) 0.003(3) -0.001(3) C1 0.014(5) 0.015(4) 0.021(4) -0.001(3) 0.006(4) 0.000(3) C2 0.017(5) 0.018(4) 0.033(5) -0.005(4) 0.000(4) 0.005(4) C3 0.020(5) 0.022(4) 0.019(4) 0.004(3) 0.008(4) 0.001(4) C4 0.018(5) 0.035(5) 0.031(5) 0.003(4) 0.013(4) 0.000(4) C5 0.026(5) 0.013(4) 0.016(4) 0.009(3) 0.009(4) 0.003(3) C6 0.025(5) 0.018(4) 0.014(4) 0.004(3) 0.003(4) 0.002(4) C7 0.018(5) 0.017(4) 0.013(4) 0.000(3) 0.003(4) 0.000(3) C8 0.042(7) 0.026(5) 0.021(5) -0.008(4) 0.012(5) -0.004(4) _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 Bi1 I1 2.9027(9) . ? Bi1 I2 2.9568(8) . ? Bi1 I3 2.9963(9) . ? Bi1 I4 3.1762(9) . ? Bi1 I5 3.2422(8) . ? Bi1 I6 3.2729(10) . ? Bi2 I7 2.9390(9) . ? Bi2 I8 2.9670(8) . ? Bi2 I5 3.0569(10) . ? Bi2 I4 3.0784(9) 3_666 ? Bi2 I6 3.2434(8) . ? Bi2 I6 3.2825(9) 3_666 ? I2 Ag1 2.8776(11) 3_666 ? I3 Ag1 2.8554(11) 2_655 ? I4 Bi2 3.0784(9) 3_666 ? I6 Bi2 3.2825(9) 3_666 ? I7 Ag1 2.8381(11) 2_655 ? I8 Ag1 2.8128(10) . ? Ag1 I7 2.8381(11) 2_645 ? Ag1 I3 2.8554(11) 2_645 ? Ag1 I2 2.8776(11) 3_666 ? N1 C1 1.504(10) . ? N1 C7 1.517(9) . ? N1 C3 1.519(11) . ? N1 C5 1.534(10) . ? C1 C2 1.519(11) . ? C3 C4 1.523(12) . ? C5 C6 1.500(12) . ? C7 C8 1.538(11) . ? 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 I1 Bi1 I2 92.80(3) . . ? I1 Bi1 I3 95.48(2) . . ? I2 Bi1 I3 90.79(3) . . ? I1 Bi1 I4 91.42(2) . . ? I2 Bi1 I4 90.81(3) . . ? I3 Bi1 I4 172.837(19) . . ? I1 Bi1 I5 90.32(3) . . ? I2 Bi1 I5 176.392(19) . . ? I3 Bi1 I5 90.72(3) . . ? I4 Bi1 I5 87.30(3) . . ? I1 Bi1 I6 175.863(18) . . ? I2 Bi1 I6 90.66(2) . . ? I3 Bi1 I6 86.73(2) . . ? I4 Bi1 I6 86.27(2) . . ? I5 Bi1 I6 86.15(2) . . ? I7 Bi2 I8 87.37(3) . . ? I7 Bi2 I5 94.08(2) . . ? I8 Bi2 I5 92.10(3) . . ? I7 Bi2 I4 90.15(2) . 3_666 ? I8 Bi2 I4 93.90(3) . 3_666 ? I5 Bi2 I4 172.810(17) . 3_666 ? I7 Bi2 I6 92.49(3) . . ? I8 Bi2 I6 178.086(18) . . ? I5 Bi2 I6 89.81(2) . . ? I4 Bi2 I6 84.19(2) 3_666 . ? I7 Bi2 I6 176.888(17) . 3_666 ? I8 Bi2 I6 95.03(3) . 3_666 ? I5 Bi2 I6 87.81(2) . 3_666 ? I4 Bi2 I6 87.72(2) 3_666 3_666 ? I6 Bi2 I6 85.04(3) . 3_666 ? Ag1 I2 Bi1 110.08(3) 3_666 . ? Ag1 I3 Bi1 113.00(3) 2_655 . ? Bi2 I4 Bi1 95.54(2) 3_666 . ? Bi2 I5 Bi1 93.97(2) . . ? Bi2 I6 Bi1 89.99(2) . . ? Bi2 I6 Bi2 94.96(3) . 3_666 ? Bi1 I6 Bi2 89.908(19) . 3_666 ? Ag1 I7 Bi2 108.02(3) 2_655 . ? Ag1 I8 Bi2 105.35(3) . . ? I8 Ag1 I7 100.22(4) . 2_645 ? I8 Ag1 I3 129.59(4) . 2_645 ? I7 Ag1 I3 108.20(4) 2_645 2_645 ? I8 Ag1 I2 107.87(3) . 3_666 ? I7 Ag1 I2 128.43(4) 2_645 3_666 ? I3 Ag1 I2 85.86(3) 2_645 3_666 ? C1 N1 C7 108.6(6) . . ? C1 N1 C3 111.3(6) . . ? C7 N1 C3 108.2(6) . . ? C1 N1 C5 108.3(6) . . ? C7 N1 C5 111.7(6) . . ? C3 N1 C5 108.7(6) . . ? N1 C1 C2 116.4(7) . . ? N1 C3 C4 117.5(7) . . ? C6 C5 N1 114.3(6) . . ? N1 C7 C8 115.3(7) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 3.982 _refine_diff_density_min -3.136 _refine_diff_density_rms 0.336