A. Westcott, N. Whitford, M. J. Hardie "Coordination polymers with carborane anions. Silver dinitrile complexes" data_c: complex 1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common silver di(acetonitrile) monocarbaborane _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5 H18 Ag B11 N2' _chemical_formula_weight 332.99 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' '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 7.3475(2) _cell_length_b 15.1122(3) _cell_length_c 13.7108(3) _cell_angle_alpha 90.00 _cell_angle_beta 95.194(1) _cell_angle_gamma 90.00 _cell_volume 1516.15(6) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.459 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 656 _exptl_absorpt_coefficient_mu 1.303 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7280 _exptl_absorpt_correction_T_max 0.7805 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 9850 _diffrn_reflns_av_R_equivalents 0.1376 _diffrn_reflns_av_sigmaI/netI 0.0644 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 27.44 _reflns_number_total 1724 _reflns_number_gt 1507 _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^)+(0.0649P)^2^+5.2962P] 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 noref _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.023(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1724 _refine_ls_number_parameters 89 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0705 _refine_ls_R_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.1752 _refine_ls_wR_factor_gt 0.1688 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_restrained_S_all 1.101 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.0000 0.25712(5) 0.2500 0.0712(4) Uani 1 2 d S . . N1 N -0.0098(6) 0.2292(3) 0.0942(3) 0.0539(10) Uani 1 1 d . . . C1 C 0.0006(6) 0.1954(3) 0.0212(3) 0.0474(9) Uani 1 1 d . . . B1 B 0.2195(6) 0.5407(3) 0.2977(4) 0.0467(10) Uani 0.92 1 d P A 1 H1 H 0.3654 0.5405 0.3296 0.056 Uiso 1 1 calc R A 1 C2 C 0.0164(9) 0.1517(4) -0.0714(4) 0.0734(15) Uani 1 1 d . . . H2A H 0.1285 0.1163 -0.0673 0.088 Uiso 1 1 calc R . . H2B H 0.0209 0.1962 -0.1232 0.088 Uiso 1 1 calc R . . H2C H -0.0895 0.1130 -0.0866 0.088 Uiso 1 1 calc R . . B2 B 0.0478(6) 0.4832(3) 0.3525(3) 0.0438(9) Uani 0.92 1 d P . 1 H2 H 0.0799 0.4443 0.4215 0.053 Uiso 1 1 calc R . 1 B3 B 0.0475(7) 0.5991(3) 0.3531(4) 0.0480(10) Uani 0.92 1 d P . 1 H3 H 0.0793 0.6378 0.4223 0.058 Uiso 1 1 calc R . 1 B4 B 0.1166(6) 0.6359(3) 0.2401(4) 0.0465(10) Uani 0.92 1 d P . 1 H4 H 0.1938 0.6992 0.2334 0.056 Uiso 1 1 calc R . 1 B5 B 0.1614(6) 0.5408(3) 0.1699(4) 0.0475(10) Uani 0.92 1 d P . 1 H5 H 0.2683 0.5407 0.1166 0.057 Uiso 1 1 calc R . 1 B6 B 0.1184(6) 0.4466(3) 0.2402(3) 0.0435(9) Uani 0.92 1 d P . 1 H6 H 0.1969 0.3837 0.2337 0.052 Uiso 1 1 calc R . 1 C3A C 0.0475(7) 0.5991(3) 0.3531(4) 0.0480(10) Uani 0.08 1 d P . 2 C4A C 0.1166(6) 0.6359(3) 0.2401(4) 0.0465(10) Uani 0.08 1 d P . 2 C5A C 0.1614(6) 0.5408(3) 0.1699(4) 0.0475(10) Uani 0.08 1 d P . 2 C6A C 0.1184(6) 0.4466(3) 0.2402(3) 0.0435(9) Uani 0.08 1 d P . 2 C2A C 0.0478(6) 0.4832(3) 0.3525(3) 0.0438(9) Uani 0.08 1 d P . 2 C1A C 0.2195(6) 0.5407(3) 0.2977(4) 0.0467(10) Uani 0.08 1 d P B 2 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 0.0751(5) 0.0944(6) 0.0443(5) 0.000 0.0059(3) 0.000 N1 0.061(2) 0.054(2) 0.047(2) 0.0038(17) 0.0034(17) -0.0012(16) C1 0.048(2) 0.042(2) 0.050(2) 0.0030(17) -0.0020(17) -0.0021(16) B1 0.040(2) 0.041(2) 0.058(3) -0.0015(19) -0.0036(18) -0.0003(16) C2 0.093(4) 0.065(3) 0.061(3) -0.015(2) 0.003(3) -0.004(3) B2 0.050(2) 0.040(2) 0.041(2) -0.0001(17) 0.0025(17) -0.0007(17) B3 0.051(2) 0.041(2) 0.051(3) -0.0056(18) 0.0008(19) 0.0009(18) B4 0.039(2) 0.041(2) 0.058(3) 0.0005(19) 0.0013(18) -0.0023(16) B5 0.047(2) 0.044(2) 0.052(3) 0.0009(18) 0.0081(19) -0.0020(17) B6 0.044(2) 0.038(2) 0.048(2) -0.0016(17) 0.0048(17) 0.0021(16) C3A 0.051(2) 0.041(2) 0.051(3) -0.0056(18) 0.0008(19) 0.0009(18) C4A 0.039(2) 0.041(2) 0.058(3) 0.0005(19) 0.0013(18) -0.0023(16) C5A 0.047(2) 0.044(2) 0.052(3) 0.0009(18) 0.0081(19) -0.0020(17) C6A 0.044(2) 0.038(2) 0.048(2) -0.0016(17) 0.0048(17) 0.0021(16) C2A 0.050(2) 0.040(2) 0.041(2) -0.0001(17) 0.0025(17) -0.0007(17) C1A 0.040(2) 0.041(2) 0.058(3) -0.0015(19) -0.0036(18) -0.0003(16) _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 2.172(5) . ? Ag1 N1 2.172(5) 2 ? N1 C1 1.133(6) . ? C1 C2 1.445(7) . ? B1 B2 1.756(7) . ? B1 B6 1.757(6) . ? B1 B5 1.766(7) . ? B1 B3 1.768(7) . ? B1 B4 1.777(6) . ? B2 B3 1.752(6) . ? B2 B6 1.757(6) . ? B2 B5 1.769(6) 2 ? B2 B6 1.770(6) 2 ? B3 B4 1.764(7) . ? B3 B4 1.766(7) 2 ? B3 B5 1.773(7) 2 ? B4 B4 1.759(9) 2 ? B4 B3 1.766(7) 2 ? B4 B5 1.776(7) . ? B5 B6 1.764(7) . ? B5 B2 1.769(6) 2 ? B5 B3 1.773(7) 2 ? B6 B2 1.770(6) 2 ? B6 B6 1.785(9) 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 N1 Ag1 N1 157.6(2) . 2 ? C1 N1 Ag1 163.3(4) . . ? N1 C1 C2 179.2(5) . . ? B2 B1 B6 60.0(2) . . ? B2 B1 B5 107.8(3) . . ? B6 B1 B5 60.1(3) . . ? B2 B1 B3 59.6(3) . . ? B6 B1 B3 107.9(3) . . ? B5 B1 B3 107.9(3) . . ? B2 B1 B4 107.3(3) . . ? B6 B1 B4 108.0(3) . . ? B5 B1 B4 60.2(3) . . ? B3 B1 B4 59.7(3) . . ? B3 B2 B1 60.5(3) . . ? B3 B2 B6 108.6(3) . . ? B1 B2 B6 60.0(3) . . ? B3 B2 B5 60.5(3) . 2 ? B1 B2 B5 109.2(3) . 2 ? B6 B2 B5 108.9(3) . 2 ? B3 B2 B6 108.3(3) . 2 ? B1 B2 B6 108.9(3) . 2 ? B6 B2 B6 60.8(3) . 2 ? B5 B2 B6 59.8(3) 2 2 ? B2 B3 B4 108.1(3) . . ? B2 B3 B4 108.2(3) . 2 ? B4 B3 B4 59.8(3) . 2 ? B2 B3 B1 59.8(3) . . ? B4 B3 B1 60.4(3) . . ? B4 B3 B1 108.3(3) 2 . ? B2 B3 B5 60.3(3) . 2 ? B4 B3 B5 108.3(3) . 2 ? B4 B3 B5 60.3(3) 2 2 ? B1 B3 B5 108.5(3) . 2 ? B4 B4 B3 60.1(3) 2 . ? B4 B4 B3 60.1(3) 2 2 ? B3 B4 B3 107.7(3) . 2 ? B4 B4 B5 108.3(3) 2 . ? B3 B4 B5 107.6(3) . . ? B3 B4 B5 60.1(3) 2 . ? B4 B4 B1 108.2(3) 2 . ? B3 B4 B1 59.9(3) . . ? B3 B4 B1 107.6(3) 2 . ? B5 B4 B1 59.6(3) . . ? B6 B5 B1 59.7(3) . . ? B6 B5 B2 60.1(3) . 2 ? B1 B5 B2 107.5(3) . 2 ? B6 B5 B3 107.7(3) . 2 ? B1 B5 B3 107.7(3) . 2 ? B2 B5 B3 59.3(3) 2 2 ? B6 B5 B4 107.8(3) . . ? B1 B5 B4 60.2(3) . . ? B2 B5 B4 106.9(3) 2 . ? B3 B5 B4 59.7(3) 2 . ? B1 B6 B2 59.9(3) . . ? B1 B6 B5 60.2(3) . . ? B2 B6 B5 107.9(3) . . ? B1 B6 B2 107.8(3) . 2 ? B2 B6 B2 107.0(3) . 2 ? B5 B6 B2 60.1(3) . 2 ? B1 B6 B6 108.1(3) . 2 ? B2 B6 B6 59.9(3) . 2 ? B5 B6 B6 107.9(3) . 2 ? B2 B6 B6 59.3(3) 2 2 ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.374 (0.84 A from Ag1) _refine_diff_density_min -1.229 _refine_diff_density_rms 0.142 #===END data_c: complex 2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common silver di(malonitrile) monocarbaborane _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C7 H16 Ag B11 N4' _chemical_formula_weight 383.02 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' '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' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8553(1) _cell_length_b 10.1320(1) _cell_length_c 10.3829(1) _cell_angle_alpha 71.110(1) _cell_angle_beta 64.613(1) _cell_angle_gamma 62.074(1) _cell_volume 817.706(14) _cell_formula_units_Z 2 _cell_measurement_temperature 150(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 0.59 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.556 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 376 _exptl_absorpt_coefficient_mu 1.223 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5322 _exptl_absorpt_correction_T_max 0.8190 _exptl_absorpt_process_details ? _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 ? _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 16014 _diffrn_reflns_av_R_equivalents 0.0682 _diffrn_reflns_av_sigmaI/netI 0.0438 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 28.53 _reflns_number_total 3736 _reflns_number_gt 3465 _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^)+(0.0580P)^2^+1.3257P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3736 _refine_ls_number_parameters 148 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0508 _refine_ls_R_factor_gt 0.0444 _refine_ls_wR_factor_ref 0.1194 _refine_ls_wR_factor_gt 0.1144 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _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 0.71074(3) 0.83397(3) 0.28101(3) 0.04544(13) Uani 1 1 d . . . N1 N 0.7100(4) 0.7774(3) 0.5034(3) 0.0395(6) Uani 1 1 d . . . C1 C 0.7030(4) 0.7472(3) 0.6186(3) 0.0330(6) Uani 1 1 d . . . B1 B 0.5103(4) 0.6983(4) 0.1642(4) 0.0306(6) Uiso 1 1 d . . . H1 H 0.6390 0.6543 0.0902 0.037 Uiso 1 1 calc R . . N2 N 0.9778(4) 0.5699(4) 0.7954(4) 0.0522(8) Uani 1 1 d . . . C2 C 0.6908(4) 0.7080(3) 0.7690(3) 0.0327(6) Uani 1 1 d . . . H2A H 0.6285 0.6421 0.8205 0.039 Uiso 1 1 calc R . . H2B H 0.6316 0.8010 0.8138 0.039 Uiso 1 1 calc R . . B2 B 0.4594(4) 0.6852(4) 0.3530(4) 0.0314(7) Uiso 1 1 d . . . H2 H 0.5561 0.6292 0.4047 0.038 Uiso 1 1 calc R . . N3 N 0.6886(3) 1.0998(3) 0.2302(3) 0.0364(6) Uani 1 1 d . . . C3 C 0.8521(4) 0.6301(4) 0.7825(4) 0.0370(7) Uani 1 1 d . . . B3 B 0.4116(4) 0.5792(4) 0.2810(3) 0.0279(6) Uiso 1 1 d . . . H3 H 0.4756 0.4534 0.2870 0.034 Uiso 1 1 calc R . . N4 N 0.9097(3) 0.7755(3) 0.0698(3) 0.0367(6) Uani 1 1 d . . . C4 C 0.7529(4) 1.1782(3) 0.1987(3) 0.0315(6) Uani 1 1 d . . . B4 B 0.3500(4) 0.6898(4) 0.1340(4) 0.0307(6) Uiso 1 1 d . . . H4 H 0.3727 0.6404 0.0411 0.037 Uiso 1 1 calc R . . C5 C 1.0211(4) 0.7526(3) -0.0326(3) 0.0317(6) Uani 1 1 d . . . B5 B 0.3590(4) 0.8668(4) 0.1157(4) 0.0317(7) Uiso 1 1 d . . . H5 H 0.3892 0.9357 0.0065 0.038 Uiso 1 1 calc R . . C6 C 1.1657(4) 0.7199(4) -0.1641(4) 0.0392(7) Uani 1 1 d . . . H6A H 1.2420 0.6139 -0.1487 0.047 Uiso 1 1 calc R . . H6B H 1.1319 0.7323 -0.2458 0.047 Uiso 1 1 calc R . . B6 B 0.4256(4) 0.8629(4) 0.2519(4) 0.0309(6) Uiso 1 1 d . . . H6 H 0.5008 0.9268 0.2338 0.037 Uiso 1 1 calc R . . C7 C 0.1298(4) 0.8326(4) 0.3807(4) 0.0350(6) Uiso 1 1 d . . . H7 H 0.0005 0.8765 0.4536 0.042 Uiso 1 1 calc R . . B7 B 0.2761(4) 0.8444(4) 0.4200(4) 0.0328(7) Uiso 1 1 d . . . H7A H 0.2508 0.8928 0.5145 0.039 Uiso 1 1 calc R . . B8 B 0.2689(4) 0.6713(4) 0.4340(4) 0.0312(7) Uiso 1 1 d . . . H8 H 0.2372 0.6036 0.5437 0.037 Uiso 1 1 calc R . . B9 B 0.2009(4) 0.6727(4) 0.3025(4) 0.0322(7) Uiso 1 1 d . . . H9 H 0.1242 0.6097 0.3225 0.039 Uiso 1 1 calc R . . B10 B 0.1687(4) 0.8501(4) 0.2008(4) 0.0324(7) Uiso 1 1 d . . . H10 H 0.0712 0.9066 0.1499 0.039 Uiso 1 1 calc R . . B11 B 0.2150(4) 0.9563(4) 0.2739(4) 0.0298(6) Uiso 1 1 d . . . H11 H 0.1494 1.0817 0.2705 0.036 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 Ag1 0.04255(18) 0.0620(2) 0.03020(16) 0.00097(12) -0.01280(12) -0.02350(14) N1 0.0396(15) 0.0473(16) 0.0322(14) 0.0040(11) -0.0151(11) -0.0208(13) C1 0.0306(15) 0.0349(15) 0.0353(16) -0.0027(12) -0.0123(12) -0.0146(12) N2 0.0544(19) 0.0408(16) 0.074(2) 0.0043(15) -0.0399(18) -0.0203(14) C2 0.0357(15) 0.0344(14) 0.0299(14) -0.0006(11) -0.0135(12) -0.0155(12) N3 0.0350(14) 0.0399(14) 0.0349(13) -0.0014(11) -0.0133(11) -0.0161(12) C3 0.0473(19) 0.0317(15) 0.0423(17) 0.0018(12) -0.0237(15) -0.0203(14) N4 0.0377(14) 0.0383(14) 0.0348(14) -0.0012(11) -0.0113(12) -0.0186(12) C4 0.0268(13) 0.0360(15) 0.0304(14) -0.0049(11) -0.0128(11) -0.0083(12) C5 0.0299(14) 0.0291(13) 0.0381(16) -0.0022(11) -0.0165(13) -0.0103(11) C6 0.0302(15) 0.0465(18) 0.0435(18) -0.0167(14) -0.0049(13) -0.0170(14) _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 2.189(3) . ? Ag1 N4 2.252(3) . ? Ag1 N3 2.492(3) . ? N1 C1 1.114(4) . ? C1 C2 1.446(4) . ? B1 B3 1.736(5) . ? B1 B5 1.759(5) . ? B1 B2 1.779(5) . ? B1 B4 1.781(5) . ? B1 B6 1.826(5) . ? N2 C3 1.143(5) . ? C2 C3 1.454(5) . ? B2 B6 1.723(5) . ? B2 B8 1.752(5) . ? B2 B3 1.798(5) . ? B2 B7 1.808(5) . ? N3 C4 1.125(4) . ? B3 B4 1.733(5) . ? B3 B9 1.777(5) . ? B3 B8 1.786(5) . ? N4 C5 1.144(4) . ? C4 C6 1.459(4) 2_775 ? B4 B9 1.758(5) . ? B4 B5 1.782(5) . ? B4 B10 1.806(5) . ? C5 C6 1.479(4) . ? B5 B10 1.763(5) . ? B5 B6 1.779(5) . ? B5 B11 1.815(5) . ? C6 C4 1.459(4) 2_775 ? B6 B7 1.759(5) . ? B6 B11 1.775(5) . ? C7 B11 1.672(5) . ? C7 B8 1.680(5) . ? C7 B10 1.704(5) . ? C7 B7 1.720(5) . ? C7 B9 1.753(5) . ? B7 B11 1.726(5) . ? B7 B8 1.745(5) . ? B8 B9 1.754(5) . ? B9 B10 1.723(5) . ? B10 B11 1.798(5) . ? 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 132.81(11) . . ? N1 Ag1 N3 98.57(10) . . ? N4 Ag1 N3 93.92(10) . . ? C1 N1 Ag1 176.5(3) . . ? N1 C1 C2 178.9(3) . . ? B3 B1 B5 106.2(2) . . ? B3 B1 B2 61.52(19) . . ? B5 B1 B2 105.1(2) . . ? B3 B1 B4 59.03(19) . . ? B5 B1 B4 60.45(19) . . ? B2 B1 B4 108.3(2) . . ? B3 B1 B6 106.5(2) . . ? B5 B1 B6 59.48(19) . . ? B2 B1 B6 57.11(18) . . ? B4 B1 B6 108.1(2) . . ? C1 C2 C3 110.3(3) . . ? B6 B2 B8 105.6(2) . . ? B6 B2 B1 62.84(19) . . ? B8 B2 B1 106.3(2) . . ? B6 B2 B3 108.3(2) . . ? B8 B2 B3 60.40(19) . . ? B1 B2 B3 58.08(19) . . ? B6 B2 B7 59.70(19) . . ? B8 B2 B7 58.67(19) . . ? B1 B2 B7 110.3(2) . . ? B3 B2 B7 108.7(2) . . ? C4 N3 Ag1 147.3(3) . . ? N2 C3 C2 178.7(4) . . ? B4 B3 B1 61.77(19) . . ? B4 B3 B9 60.1(2) . . ? B1 B3 B9 108.9(2) . . ? B4 B3 B8 107.0(2) . . ? B1 B3 B8 106.7(2) . . ? B9 B3 B8 58.98(19) . . ? B4 B3 B2 109.6(2) . . ? B1 B3 B2 60.40(19) . . ? B9 B3 B2 107.1(2) . . ? B8 B3 B2 58.53(18) . . ? C5 N4 Ag1 171.1(3) . . ? N3 C4 C6 177.7(3) . 2_775 ? B3 B4 B9 61.2(2) . . ? B3 B4 B1 59.21(19) . . ? B9 B4 B1 107.8(3) . . ? B3 B4 B5 105.4(2) . . ? B9 B4 B5 104.8(2) . . ? B1 B4 B5 59.17(19) . . ? B3 B4 B10 106.4(2) . . ? B9 B4 B10 57.83(19) . . ? B1 B4 B10 106.7(2) . . ? B5 B4 B10 58.88(19) . . ? N4 C5 C6 178.9(3) . . ? B1 B5 B10 109.5(2) . . ? B1 B5 B6 62.1(2) . . ? B10 B5 B6 108.0(2) . . ? B1 B5 B4 60.38(19) . . ? B10 B5 B4 61.23(19) . . ? B6 B5 B4 110.2(2) . . ? B1 B5 B11 109.9(2) . . ? B10 B5 B11 60.29(19) . . ? B6 B5 B11 59.18(19) . . ? B4 B5 B11 110.1(2) . . ? C4 C6 C5 110.3(3) 2_775 . ? B2 B6 B7 62.5(2) . . ? B2 B6 B11 108.5(2) . . ? B7 B6 B11 58.44(19) . . ? B2 B6 B5 106.6(2) . . ? B7 B6 B5 108.0(2) . . ? B11 B6 B5 61.41(19) . . ? B2 B6 B1 60.06(19) . . ? B7 B6 B1 110.3(2) . . ? B11 B6 B1 108.7(2) . . ? B5 B6 B1 58.38(19) . . ? B11 C7 B8 110.6(3) . . ? B11 C7 B10 64.4(2) . . ? B8 C7 B10 109.7(2) . . ? B11 C7 B7 61.1(2) . . ? B8 C7 B7 61.7(2) . . ? B10 C7 B7 113.8(2) . . ? B11 C7 B9 112.9(2) . . ? B8 C7 B9 61.4(2) . . ? B10 C7 B9 59.79(19) . . ? B7 C7 B9 113.3(2) . . ? C7 B7 B11 58.05(19) . . ? C7 B7 B8 58.02(19) . . ? B11 B7 B8 105.2(2) . . ? C7 B7 B6 105.0(2) . . ? B11 B7 B6 61.2(2) . . ? B8 B7 B6 104.3(2) . . ? C7 B7 B2 104.6(2) . . ? B11 B7 B2 106.9(2) . . ? B8 B7 B2 59.06(19) . . ? B6 B7 B2 57.76(19) . . ? C7 B8 B7 60.2(2) . . ? C7 B8 B2 108.9(2) . . ? B7 B8 B2 62.3(2) . . ? C7 B8 B9 61.3(2) . . ? B7 B8 B9 112.0(2) . . ? B2 B8 B9 110.2(2) . . ? C7 B8 B3 108.9(2) . . ? B7 B8 B3 112.2(2) . . ? B2 B8 B3 61.07(19) . . ? B9 B8 B3 60.24(19) . . ? B10 B9 C7 58.69(19) . . ? B10 B9 B8 105.5(2) . . ? C7 B9 B8 57.27(19) . . ? B10 B9 B4 62.5(2) . . ? C7 B9 B4 107.9(2) . . ? B8 B9 B4 107.4(3) . . ? B10 B9 B3 108.2(2) . . ? C7 B9 B3 106.1(2) . . ? B8 B9 B3 60.78(19) . . ? B4 B9 B3 58.72(19) . . ? C7 B10 B9 61.5(2) . . ? C7 B10 B5 105.1(2) . . ? B9 B10 B5 107.1(2) . . ? C7 B10 B11 56.96(19) . . ? B9 B10 B11 108.3(2) . . ? B5 B10 B11 61.28(19) . . ? C7 B10 B4 107.9(2) . . ? B9 B10 B4 59.7(2) . . ? B5 B10 B4 59.89(19) . . ? B11 B10 B4 109.8(2) . . ? C7 B11 B7 60.8(2) . . ? C7 B11 B6 106.3(2) . . ? B7 B11 B6 60.32(19) . . ? C7 B11 B10 58.69(19) . . ? B7 B11 B10 109.0(2) . . ? B6 B11 B10 106.7(2) . . ? C7 B11 B5 104.2(2) . . ? B7 B11 B5 107.9(2) . . ? B6 B11 B5 59.41(19) . . ? B10 B11 B5 58.43(19) . . ? _diffrn_measured_fraction_theta_max 0.899 _diffrn_reflns_theta_full 28.53 _diffrn_measured_fraction_theta_full 0.899 _refine_diff_density_max 1.049 (0.85 A from Ag1) _refine_diff_density_min -1.491 _refine_diff_density_rms 0.164 #===END data_c: complex 3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common silver succinonitrile monocarbaborane _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H102 Ag6 B66 N15' _chemical_formula_weight 2106.01 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' 'B' 'B' 0.0013 0.0007 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.8940(2) _cell_length_b 16.0933(2) _cell_length_c 19.5732(3) _cell_angle_alpha 68.002(1) _cell_angle_beta 78.813(1) _cell_angle_gamma 88.766(1) _cell_volume 4546.6(1) _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 fragment _exptl_crystal_colour colourless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.538 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2070 _exptl_absorpt_coefficient_mu 1.309 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6718 _exptl_absorpt_correction_T_max 0.8694 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71070 _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 27553 _diffrn_reflns_av_R_equivalents 0.145 _diffrn_reflns_av_sigmaI/netI 0.1737 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 22.50 _reflns_number_total 11856 _reflns_number_gt 9542 _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. Ag4, Ag5, Ag6 and N10 were modelled as disordered over two sites at 50% occupancy each. Displacement parameters indicated significant disorder for four CB11H12 anions and some succinonitrile ligands however satisfactory disordered models could not be refined. FLAT, DFIX and SIMU instructions have been employed for those four CB11H12 anions. ; _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^)+(0.1374P)^2^+143.0068P] 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 noref _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0311(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 11856 _refine_ls_number_parameters 1135 _refine_ls_number_restraints 232 _refine_ls_R_factor_all 0.1657 _refine_ls_R_factor_gt 0.1495 _refine_ls_wR_factor_ref 0.3767 _refine_ls_wR_factor_gt 0.3613 _refine_ls_goodness_of_fit_ref 0.990 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 1.038 _refine_ls_shift/su_mean 0.090 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 1.28472(7) 0.54562(6) 0.20308(7) 0.0829(4) Uani 1 1 d . . . N1 N 1.1904(8) 0.6179(8) 0.2631(5) 0.076(3) Uani 1 1 d . . . C1 C 1.1395(11) 0.6665(10) 0.2753(8) 0.079(5) Uani 1 1 d . . . B1 B 1.3010(9) 0.3815(8) 0.2094(6) 0.044(3) Uani 1 1 d . . . H1 H 1.2512 0.4279 0.1860 0.052 Uiso 1 1 calc R . . B39 B 0.4630(10) 0.2827(10) 0.6508(7) 0.090(6) Uani 1 1 d DU G . H39 H 0.3992 0.2453 0.6656 0.108 Uiso 1 1 calc R . . Ag2 Ag 0.89208(5) 0.54970(5) 0.14752(4) 0.0402(2) Uani 1 1 d . . . N2 N 0.9570(6) 0.6366(6) 0.1947(5) 0.049(3) Uani 1 1 d . . . C2 C 1.0778(11) 0.7257(9) 0.2866(7) 0.072(5) Uani 1 1 d . . . H2A H 1.1060 0.7769 0.2915 0.087 Uiso 1 1 calc R . . H2B H 1.0359 0.6946 0.3339 0.087 Uiso 1 1 calc R . . B2 B 1.3902(7) 0.4198(7) 0.2354(5) 0.030(3) Uani 1 1 d . . . H2 H 1.3978 0.4908 0.2307 0.036 Uiso 1 1 calc R . . Ag3 Ag 0.42099(7) 0.08935(7) 0.52231(5) 0.0584(3) Uani 1 1 d . . . N3 N 0.8766(6) 0.6273(6) 0.0283(5) 0.046(3) Uani 1 1 d . . . C3 C 1.0307(10) 0.7606(8) 0.2208(6) 0.061(4) Uani 1 1 d . . . H3A H 0.9854 0.7997 0.2316 0.073 Uiso 1 1 calc R . . H3B H 1.0719 0.7978 0.1749 0.073 Uiso 1 1 calc R . . B3 B 1.4050(7) 0.3886(7) 0.1548(6) 0.033(3) Uani 1 1 d . . . H3 H 1.4229 0.4392 0.0959 0.039 Uiso 1 1 calc R . . N4 N 1.0281(6) 0.5739(6) -0.1567(5) 0.048(3) Uani 1 1 d . . . C4 C 0.9920(8) 0.6906(7) 0.2061(6) 0.044(3) Uani 1 1 d . . . B4 B 1.3324(8) 0.2948(7) 0.1778(6) 0.036(3) Uani 1 1 d . . . H4 H 1.3016 0.2826 0.1353 0.043 Uiso 1 1 calc R . . N5 N 0.7651(6) 0.4865(6) 0.2361(5) 0.049(3) Uani 1 1 d . . . C5 C 0.8859(8) 0.6746(8) -0.0335(7) 0.054(3) Uani 1 1 d . . . B5 B 1.2761(7) 0.2681(8) 0.2715(5) 0.033(3) Uani 1 1 d . . . H5 H 1.2088 0.2375 0.2919 0.039 Uiso 1 1 calc R . . N6 N 0.5518(7) 0.1661(6) 0.4497(5) 0.055(3) Uani 1 1 d . . . C6 C 0.9004(8) 0.7353(7) -0.1146(6) 0.045(3) Uani 1 1 d . . . H6A H 0.9553 0.7711 -0.1283 0.054 Uiso 1 1 calc R . . H6B H 0.8536 0.7774 -0.1227 0.054 Uiso 1 1 calc R . . B6 B 1.3085(8) 0.3444(8) 0.3079(6) 0.037(3) Uani 1 1 d . . . H6 H 1.2631 0.3633 0.3504 0.044 Uiso 1 1 calc R . . N7 N 0.3656(6) 0.0210(6) 0.4565(5) 0.046(3) Uani 1 1 d . . . C7 C 0.9032(7) 0.6819(7) -0.1650(5) 0.038(3) Uani 1 1 d . . . H7A H 0.8488 0.6448 -0.1498 0.045 Uiso 1 1 calc R . . H7B H 0.9070 0.7244 -0.2176 0.045 Uiso 1 1 calc R . . C7B C 1.3547(6) 0.2427(6) 0.3240(5) 0.032(2) Uani 1 1 d . . . H7B1 H 1.3384 0.1910 0.3826 0.038 Uiso 1 1 calc R . . N8 N 0.1292(7) 0.0576(6) 0.4207(5) 0.054(3) Uani 1 1 d . . . C8 C 0.9740(7) 0.6245(7) -0.1620(5) 0.036(3) Uani 1 1 d . . . B8 B 1.3653(8) 0.2061(7) 0.2502(6) 0.034(3) Uani 1 1 d . . . H8 H 1.3567 0.1350 0.2554 0.040 Uiso 1 1 calc R . . N9 N 0.3413(6) 0.2141(6) 0.5175(5) 0.048(3) Uani 1 1 d . . . C9 C 0.7146(7) 0.4399(8) 0.2820(7) 0.048(3) Uani 1 1 d . . . B9 B 1.4468(7) 0.2813(7) 0.1792(6) 0.033(3) Uani 1 1 d . . . H9 H 1.4920 0.2605 0.1377 0.040 Uiso 1 1 calc R . . C10 C 0.6516(7) 0.3741(8) 0.3433(6) 0.049(3) Uani 1 1 d . . . H10A H 0.6622 0.3703 0.3925 0.059 Uiso 1 1 calc R . . H10B H 0.5928 0.3943 0.3395 0.059 Uiso 1 1 calc R . . B10 B 1.4805(8) 0.3590(7) 0.2140(6) 0.034(3) Uani 1 1 d . . . H10 H 1.5477 0.3896 0.1942 0.041 Uiso 1 1 calc R . . N11 N 0.3130(8) 0.1069(9) 0.8199(6) 0.094(4) Uani 1 1 d . . . C11 C 0.6585(8) 0.2833(8) 0.3385(7) 0.050(3) Uani 1 1 d . . . H11A H 0.6446 0.2865 0.2905 0.060 Uiso 1 1 calc R . . H11B H 0.7182 0.2649 0.3392 0.060 Uiso 1 1 calc R . . B11 B 1.4235(7) 0.3321(7) 0.3085(6) 0.030(3) Uani 1 1 d . . . H11 H 1.4532 0.3442 0.3517 0.036 Uiso 1 1 calc R . . N12 N 0.4381(6) 0.0123(6) 0.6403(5) 0.044(2) Uani 1 1 d . F . C12 C 0.5994(8) 0.2158(8) 0.4020(6) 0.047(3) Uani 1 1 d . . . B12 B 1.4555(8) 0.2449(7) 0.2764(5) 0.029(3) Uani 1 1 d . . . H12 H 1.5052 0.1986 0.3002 0.035 Uiso 1 1 calc R . . N13 N 0.1117(7) 0.1592(7) 0.8968(7) 0.066(3) Uani 1 1 d . . . C13 C 0.3322(7) -0.0249(8) 0.4384(7) 0.048(3) Uani 1 1 d . . . B13 B 1.2059(7) 0.7793(7) -0.0542(6) 0.035(3) Uani 1 1 d . . . H13 H 1.1964 0.8530 -0.0794 0.042 Uiso 1 1 calc R . . N14 N 0.2906(8) 0.3099(7) 0.8670(9) 0.089(5) Uani 1 1 d . . . C14 C 0.2875(8) -0.0884(8) 0.4188(9) 0.073(4) Uani 1 1 d . . . H14A H 0.2524 -0.1332 0.4650 0.088 Uiso 1 1 calc R . . H14B H 0.3299 -0.1207 0.3953 0.088 Uiso 1 1 calc R . . B14 B 1.2757(7) 0.7237(7) -0.1042(6) 0.033(3) Uani 1 1 d . . . H14 H 1.3143 0.7608 -0.1620 0.040 Uiso 1 1 calc R . . N15 N 0.5185(6) 0.2865(7) 0.9222(7) 0.071(4) Uani 1 1 d . . . C15 C 0.2291(8) -0.0390(7) 0.3639(7) 0.053(3) Uani 1 1 d . . . H15A H 0.2648 0.0003 0.3155 0.063 Uiso 1 1 calc R E . H15B H 0.1958 -0.0834 0.3543 0.063 Uiso 1 1 calc R . . C15B C 1.1641(8) 0.7009(6) -0.0814(6) 0.043(3) Uani 1 1 d . . . H15C H 1.1254 0.7244 -0.1266 0.051 Uiso 1 1 calc R . . C16 C 0.1717(7) 0.0136(6) 0.3938(6) 0.039(3) Uani 1 1 d . . . B16 B 1.1195(9) 0.7017(8) 0.0063(8) 0.049(4) Uani 1 1 d . . . H16 H 1.0539 0.7248 0.0209 0.059 Uiso 1 1 calc R . . C17 C 0.3143(9) 0.2803(8) 0.5110(6) 0.054(4) Uani 1 1 d . . . B17 B 1.2084(10) 0.7201(7) 0.0441(6) 0.048(4) Uani 1 1 d . . . H17 H 1.2019 0.7541 0.0852 0.057 Uiso 1 1 calc R . . C18 C 0.2899(10) 0.3714(10) 0.5032(9) 0.073(4) Uiso 1 1 d . . . H18A H 0.2818 0.4044 0.4511 0.088 Uiso 1 1 calc R . . H18B H 0.3378 0.4028 0.5111 0.088 Uiso 1 1 calc R . . B18 B 1.3017(8) 0.7374(8) -0.0266(7) 0.040(3) Uani 1 1 d . . . H18 H 1.3561 0.7840 -0.0318 0.048 Uiso 1 1 calc R . . C19 C 0.2108(9) 0.3746(9) 0.5560(7) 0.067(4) Uani 1 1 d . . . H19A H 0.1968 0.4382 0.5430 0.081 Uiso 1 1 calc R . . H19B H 0.1634 0.3433 0.5473 0.081 Uiso 1 1 calc R . . B19 B 1.3161(8) 0.6356(8) -0.0442(7) 0.042(4) Uani 1 1 d . . . H19 H 1.3812 0.6136 -0.0623 0.051 Uiso 1 1 calc R . . C20 C 0.2123(8) 0.3362(8) 0.6355(6) 0.053(4) Uani 1 1 d . . . B20 B 1.2274(9) 0.6166(7) -0.0775(6) 0.039(3) Uani 1 1 d . . . H20 H 1.2315 0.5828 -0.1186 0.047 Uiso 1 1 calc R . . C21 C 0.3527(8) 0.0499(7) 0.8242(6) 0.046(3) Uani 1 1 d . F . B21 B 1.1376(9) 0.5992(8) -0.0082(7) 0.043(3) Uani 1 1 d . . . H21 H 1.0829 0.5526 -0.0023 0.052 Uiso 1 1 calc R . . C22 C 0.3994(19) -0.0256(12) 0.8284(9) 0.201(11) Uani 1 1 d . . . H22A H 0.4403 -0.0240 0.8602 0.241 Uiso 1 1 calc R F . H22B H 0.3571 -0.0757 0.8611 0.241 Uiso 1 1 calc R . . B22 B 1.1628(8) 0.6095(7) 0.0720(6) 0.040(3) Uani 1 1 d . . . H22 H 1.1257 0.5720 0.1304 0.047 Uiso 1 1 calc R . . C23 C 0.4429(10) -0.0574(10) 0.7831(7) 0.080(5) Uani 1 1 d . F . H23A H 0.4245 -0.1217 0.8010 0.096 Uiso 1 1 calc R . . H23B H 0.5037 -0.0547 0.7874 0.096 Uiso 1 1 calc R . . B23 B 1.2774(8) 0.6314(6) 0.0489(6) 0.035(3) Uani 1 1 d . . . H23 H 1.3176 0.6067 0.0930 0.042 Uiso 1 1 calc R . . C24 C 0.4402(7) -0.0164(7) 0.7014(6) 0.039(3) Uani 1 1 d . . . B24 B 1.2319(7) 0.5561(6) 0.0184(5) 0.027(3) Uani 1 1 d . . . H24 H 1.2413 0.4823 0.0424 0.032 Uiso 1 1 calc R . . C25 C 0.0626(9) 0.1120(8) 0.9439(7) 0.069(4) Uani 1 1 d . F . B25 B 0.6132(8) 0.0324(7) 0.9024(6) 0.042(3) Uani 1 1 d D . . H25 H 0.5507 0.0660 0.9009 0.051 Uiso 1 1 calc R A 1 C26 C -0.0011(11) 0.0448(9) 1.0042(8) 0.084(4) Uani 1 1 d . . . H26A H -0.0594 0.0673 1.0024 0.101 Uiso 1 1 calc R F . H26B H 0.0114 0.0369 1.0538 0.101 Uiso 1 1 calc R . . B26 B 0.7115(8) 0.0917(8) 0.8644(7) 0.125(10) Uani 1 1 d D G . H26 H 0.7129 0.1667 0.8385 0.150 Uiso 1 1 calc R B 1 C27 C 0.3164(9) 0.3575(8) 0.8870(11) 0.086(6) Uani 1 1 d . F . B27 B 0.7907(8) 0.0419(8) 0.9080(7) 0.063(5) Uani 1 1 d DU . . H27 H 0.8456 0.0821 0.9109 0.076 Uiso 1 1 calc R G . C28 C 0.3520(11) 0.4265(12) 0.8960(12) 0.103(7) Uani 1 1 d . . . H28A H 0.3062 0.4649 0.9073 0.124 Uiso 1 1 calc R F . H28B H 0.3911 0.4632 0.8485 0.124 Uiso 1 1 calc R . . B28 B 0.7425(9) -0.0532(11) 0.9790(8) 0.080(6) Uani 1 1 d D G . H28 H 0.7673 -0.0774 1.0326 0.096 Uiso 1 1 calc R . . C29 C 0.3995(11) 0.3963(9) 0.9562(8) 0.095(5) Uani 1 1 d . F . H29A H 0.3597 0.3646 1.0047 0.114 Uiso 1 1 calc R . . H29B H 0.4275 0.4487 0.9595 0.114 Uiso 1 1 calc R . . B29 B 0.6358(13) -0.0688(9) 0.9810(8) 0.137(9) Uani 1 1 d D G . H29 H 0.5884 -0.1054 1.0342 0.164 Uiso 1 1 calc R . . C30 C 0.4705(9) 0.3305(8) 0.9409(8) 0.066(4) Uani 1 1 d . F . B30 B 0.6797(14) 0.0379(11) 0.9619(8) 0.117(9) Uani 1 1 d D G . H30 H 0.6587 0.0724 1.0020 0.140 Uiso 1 1 calc R . . B31 B 0.6787(11) 0.0210(9) 0.8233(8) 0.106(7) Uani 1 1 d D G . H31 H 0.6562 0.0445 0.7686 0.127 Uiso 1 1 calc R . . B32 B 0.7867(10) 0.0338(8) 0.8256(7) 0.080(6) Uani 1 1 d DU G . H32 H 0.8356 0.0682 0.7729 0.096 Uiso 1 1 calc R . . B33 B 0.8072(12) -0.0616(9) 0.9037(8) 0.088(6) Uani 1 1 d DU G . H33 H 0.8703 -0.0937 0.9069 0.106 Uiso 1 1 calc R . . C34B C 0.7043(11) -0.1282(8) 0.9427(7) 0.094(6) Uani 1 1 d D . . H34B H 0.6981 -0.2033 0.9686 0.113 Uiso 1 1 calc R G . B35 B 0.6302(10) -0.0730(9) 0.8926(9) 0.076(5) Uani 1 1 d D G . H35 H 0.5764 -0.1099 0.8845 0.092 Uiso 1 1 calc R . . B36 B 0.7415(8) -0.0679(10) 0.8485(8) 0.070(5) Uani 1 1 d DU G . H36 H 0.7661 -0.1040 0.8103 0.083 Uiso 1 1 calc R . . B37 B 0.5316(11) 0.2514(11) 0.7130(9) 0.120(7) Uani 1 1 d D . . H37 H 0.5124 0.1949 0.7689 0.144 Uiso 1 1 calc R C 1 B38 B 0.4871(13) 0.3594(11) 0.6948(8) 0.173(12) Uani 1 1 d D G . H38 H 0.4401 0.3760 0.7378 0.207 Uiso 1 1 calc R . . B40 B 0.5549(9) 0.2337(10) 0.6285(7) 0.091(5) Uani 1 1 d D G . H40 H 0.5533 0.1648 0.6272 0.110 Uiso 1 1 calc R . . C41B C 0.6408(9) 0.2763(8) 0.6563(6) 0.078(4) Uani 1 1 d D G . H41B H 0.6966 0.2363 0.6747 0.093 Uiso 1 1 calc R . . B42 B 0.5985(9) 0.3466(10) 0.6986(8) 0.095(5) Uani 1 1 d D G . H42 H 0.6242 0.3524 0.7461 0.114 Uiso 1 1 calc R . . B43 B 0.6594(11) 0.3866(10) 0.6075(8) 0.099(7) Uani 1 1 d DU . . H43 H 0.7240 0.4221 0.5939 0.119 Uiso 1 1 calc R G . B44 B 0.5616(13) 0.4389(10) 0.6266(8) 0.116(8) Uani 1 1 d DU G . H44 H 0.5593 0.5097 0.6236 0.140 Uiso 1 1 calc R . . B45 B 0.4862(12) 0.3983(12) 0.5973(9) 0.123(8) Uani 1 1 d DU . . H45 H 0.4354 0.4429 0.5736 0.147 Uiso 1 1 calc R G . B46 B 0.5188(10) 0.3317(12) 0.5642(9) 0.096(6) Uani 1 1 d DU G . H46 H 0.4866 0.3334 0.5177 0.115 Uiso 1 1 calc R . . B47 B 0.6291(11) 0.3133(12) 0.5650(9) 0.091(6) Uani 1 1 d DU G . H47 H 0.6729 0.2952 0.5211 0.109 Uiso 1 1 calc R . . B48 B 0.5934(12) 0.4086(12) 0.5515(10) 0.095(6) Uani 1 1 d DU G . H48 H 0.6221 0.4595 0.4946 0.114 Uiso 1 1 calc R . . B49 B 0.1392(8) 0.0674(10) 0.6144(7) 0.102(7) Uani 1 1 d D . . H49 H 0.1599 0.1167 0.5552 0.122 Uiso 1 1 calc R D 1 B50 B 0.0317(9) 0.0530(10) 0.6600(7) 0.177(15) Uani 1 1 d D E . H50 H -0.0193 0.0925 0.6318 0.212 Uiso 1 1 calc R . . B51 B 0.0091(8) -0.0581(9) 0.7217(7) 0.068(6) Uani 1 1 d D . . H51 H -0.0558 -0.0924 0.7345 0.082 Uiso 1 1 calc R E . B52 B 0.1048(9) -0.1157(8) 0.7147(7) 0.056(4) Uani 1 1 d D E . H52 H 0.1039 -0.1885 0.7234 0.067 Uiso 1 1 calc R . . B53 B 0.1882(9) -0.0370(8) 0.6486(7) 0.056(4) Uani 1 1 d D E . H53 H 0.2428 -0.0588 0.6148 0.067 Uiso 1 1 calc R . . B54 B 0.0809(10) -0.0317(12) 0.6345(8) 0.117(7) Uani 1 1 d D E . H54 H 0.0640 -0.0490 0.5883 0.141 Uiso 1 1 calc R . . B55 B 0.2035(8) 0.0483(7) 0.6791(6) 0.048(4) Uani 1 1 d D E . H55 H 0.2684 0.0835 0.6640 0.058 Uiso 1 1 calc R . . C56B C 0.1765(8) -0.0602(7) 0.7417(6) 0.064(4) Uiso 1 1 d D . . H56B H 0.2261 -0.0999 0.7719 0.077 Uiso 1 1 calc R E . B57 B 0.0730(8) -0.0771(8) 0.7885(6) 0.054(4) Uani 1 1 d DU E . H57 H 0.0512 -0.1262 0.8476 0.065 Uiso 1 1 calc R . . B58 B 0.0280(10) 0.0243(9) 0.7571(9) 0.103(7) Uani 1 1 d DU E . H58 H -0.0242 0.0439 0.7947 0.123 Uiso 1 1 calc R . . B59 B 0.1084(11) 0.1032(10) 0.6881(10) 0.124(11) Uani 1 1 d D E . H59 H 0.1091 0.1761 0.6793 0.149 Uiso 1 1 calc R . . B60 B 0.1343(10) 0.0227(9) 0.7674(8) 0.082(5) Uani 1 1 d D E . H60 H 0.1539 0.0413 0.8120 0.099 Uiso 1 1 calc R . . B61 B 0.0454(11) 0.3036(9) 0.4331(9) 0.078(5) Uani 1 1 d DU E 1 H61 H 0.1057 0.2666 0.4394 0.094 Uiso 1 1 calc R E 1 B62 B -0.0134(9) 0.3001(10) 0.3730(8) 0.073(5) Uani 1 1 d DU E 1 H62 H 0.0093 0.2658 0.3330 0.088 Uiso 1 1 calc R E 1 B63 B 0.0344(11) 0.4020(11) 0.3527(10) 0.092(6) Uani 1 1 d DU E 1 H63 H 0.0850 0.4359 0.3011 0.110 Uiso 1 1 calc R E 1 B64 B 0.0370(9) 0.4094(10) 0.4327(9) 0.084(6) Uani 1 1 d DU E 1 H64 H 0.0941 0.4496 0.4321 0.101 Uiso 1 1 calc R E 1 B65 B -0.0507(11) 0.2408(9) 0.4681(9) 0.089(6) Uani 1 1 d DU E 1 H65 H -0.0571 0.1657 0.4906 0.106 Uiso 1 1 calc R E 1 B66 B -0.0115(11) 0.3128(12) 0.5118(10) 0.105(7) Uani 1 1 d DU E 1 H66 H 0.0127 0.2895 0.5657 0.126 Uiso 1 1 calc R E 1 B67 B -0.1149(11) 0.3000(9) 0.5114(8) 0.069(5) Uani 1 1 d DU E 1 H67 H -0.1593 0.2641 0.5667 0.082 Uiso 1 1 calc R E 1 B68 B -0.0720(15) 0.4043(11) 0.4881(8) 0.174(16) Uani 1 1 d D E 1 H68 H -0.0925 0.4391 0.5281 0.209 Uiso 1 1 calc R E 1 B69 B -0.1273(11) 0.2959(11) 0.4227(10) 0.109(7) Uani 1 1 d DU E 1 H69 H -0.1844 0.2605 0.4178 0.131 Uiso 1 1 calc R E 1 B70 B -0.0701(9) 0.3892(10) 0.3532(7) 0.087(5) Uani 1 1 d DU E 1 H70 H -0.0886 0.4135 0.2969 0.105 Uiso 1 1 calc R E 1 B71 B -0.0437(8) 0.4616(9) 0.3931(10) 0.099(8) Uani 1 1 d D E 1 H71 H -0.0450 0.5365 0.3699 0.118 Uiso 1 1 calc R E 1 C72B C -0.1396(9) 0.4025(9) 0.4274(9) 0.098(6) Uani 1 1 d D . . H72B H -0.2016 0.4366 0.4227 0.118 Uiso 1 1 calc R E 1 Ag4A Ag 0.08031(12) 0.13359(12) 0.49388(11) 0.0503(5) Uani 0.50 1 d P E 1 Ag5A Ag 0.25094(13) 0.24863(14) 0.81244(11) 0.0545(6) Uani 0.50 1 d P F 1 Ag6A Ag 0.58840(11) 0.20067(11) 0.83973(10) 0.0462(4) Uani 0.50 1 d P G 1 N10A N 0.2298(14) 0.3248(14) 0.6948(12) 0.054(6) Uani 0.50 1 d P F 1 Ag4B Ag 0.03593(13) 0.11981(11) 0.48306(9) 0.0433(5) Uani 0.50 1 d P E 2 Ag5B Ag 0.22471(12) 0.21493(12) 0.81283(10) 0.0441(5) Uani 0.50 1 d P F 2 Ag6B Ag 0.60143(13) 0.21103(12) 0.88490(12) 0.0594(6) Uani 0.50 1 d P G 2 N10B N 0.2000(12) 0.2873(12) 0.6953(10) 0.038(5) Uani 0.50 1 d P F 2 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 0.0946(6) 0.0362(5) 0.1281(8) -0.0160(5) -0.0784(6) 0.0204(5) N1 0.103(7) 0.075(7) 0.040(5) 0.008(5) -0.049(5) -0.036(6) C1 0.117(11) 0.056(8) 0.053(7) 0.005(6) -0.043(7) -0.030(8) B1 0.064(8) 0.039(6) 0.023(5) -0.003(5) -0.012(5) -0.010(6) B39 0.057(9) 0.133(14) 0.065(9) -0.017(10) -0.017(8) -0.021(10) Ag2 0.0436(4) 0.0382(4) 0.0386(4) -0.0133(3) -0.0108(3) 0.0062(3) N2 0.050(5) 0.058(5) 0.034(4) -0.016(4) -0.001(4) 0.026(5) C2 0.124(12) 0.047(7) 0.038(6) -0.006(5) -0.017(7) -0.021(8) B2 0.052(6) 0.025(5) 0.019(4) -0.010(4) -0.017(4) -0.002(5) Ag3 0.0604(6) 0.0578(5) 0.0470(5) -0.0087(4) -0.0121(4) 0.0167(5) N3 0.062(6) 0.048(5) 0.027(4) -0.014(4) -0.009(4) 0.017(4) C3 0.091(10) 0.048(6) 0.038(6) -0.020(5) 0.009(6) -0.009(7) B3 0.040(6) 0.038(5) 0.020(5) -0.010(4) -0.005(4) -0.011(5) N4 0.054(6) 0.043(4) 0.052(5) -0.024(4) -0.010(4) 0.005(4) C4 0.067(7) 0.034(5) 0.031(5) -0.014(4) -0.004(5) -0.004(5) B4 0.055(7) 0.021(5) 0.027(5) -0.001(4) -0.012(5) -0.016(5) N5 0.039(5) 0.046(5) 0.049(5) -0.013(4) 0.010(4) -0.002(4) C5 0.051(6) 0.059(6) 0.063(7) -0.035(5) -0.019(5) 0.028(5) B5 0.037(6) 0.047(6) 0.017(4) -0.012(4) -0.014(4) 0.000(5) N6 0.069(6) 0.041(5) 0.041(5) 0.007(4) -0.027(5) 0.002(5) C6 0.052(6) 0.033(5) 0.048(6) -0.010(4) -0.016(5) 0.001(5) B6 0.034(6) 0.047(6) 0.028(5) -0.015(5) -0.002(5) -0.013(5) N7 0.049(5) 0.056(5) 0.034(4) -0.011(4) -0.020(4) 0.021(4) C7 0.045(6) 0.039(5) 0.031(5) -0.015(4) -0.010(4) 0.007(5) C7B 0.044(5) 0.026(4) 0.028(4) -0.008(4) -0.018(4) -0.010(4) N8 0.068(6) 0.044(5) 0.047(5) -0.013(4) -0.013(5) -0.004(5) C8 0.036(5) 0.040(5) 0.035(5) -0.018(4) -0.008(4) 0.012(5) B8 0.057(7) 0.031(5) 0.022(5) -0.015(4) -0.016(5) -0.001(5) N9 0.049(5) 0.060(5) 0.037(4) -0.025(4) -0.001(4) 0.005(5) C9 0.039(6) 0.050(6) 0.052(6) -0.013(5) -0.019(5) 0.007(5) B9 0.030(5) 0.044(6) 0.030(5) -0.017(4) -0.007(4) -0.012(5) C10 0.033(6) 0.066(7) 0.043(6) -0.013(5) -0.009(5) -0.008(5) B10 0.052(7) 0.036(5) 0.020(5) -0.018(4) -0.005(5) -0.001(5) N11 0.109(8) 0.137(9) 0.052(6) -0.047(6) -0.038(6) 0.088(7) C11 0.044(6) 0.053(6) 0.045(6) -0.013(5) -0.003(5) 0.004(5) B11 0.037(6) 0.023(5) 0.032(5) -0.011(4) -0.009(4) -0.006(5) N12 0.045(5) 0.047(5) 0.040(5) -0.018(4) -0.008(4) 0.005(4) C12 0.050(6) 0.043(6) 0.036(6) 0.002(5) -0.012(5) -0.002(5) B12 0.050(6) 0.025(5) 0.013(4) -0.007(4) -0.006(4) -0.003(5) N13 0.051(6) 0.072(6) 0.090(7) -0.041(5) -0.029(5) 0.024(5) C13 0.034(5) 0.044(6) 0.054(7) -0.002(5) -0.017(5) 0.016(5) B13 0.037(6) 0.035(5) 0.036(5) -0.016(4) -0.011(5) 0.018(5) N14 0.061(7) 0.037(6) 0.117(11) 0.012(7) 0.014(7) 0.015(6) C14 0.062(7) 0.038(6) 0.120(10) -0.014(7) -0.053(7) 0.017(6) B14 0.036(6) 0.029(5) 0.031(5) -0.007(4) -0.009(5) 0.005(5) N15 0.037(5) 0.055(6) 0.089(7) 0.020(6) -0.037(5) 0.000(5) C15 0.047(6) 0.050(5) 0.070(6) -0.044(5) 0.015(5) -0.016(5) C15B 0.053(7) 0.032(5) 0.042(5) -0.018(4) -0.001(5) -0.003(5) C16 0.043(6) 0.032(4) 0.051(5) -0.027(4) -0.009(5) 0.029(4) B16 0.035(7) 0.037(6) 0.064(8) -0.011(6) -0.002(6) 0.014(5) C17 0.072(8) 0.042(6) 0.039(6) -0.016(5) 0.012(6) 0.013(6) B17 0.097(10) 0.022(5) 0.028(5) -0.017(4) -0.009(6) 0.016(6) B18 0.047(7) 0.031(6) 0.039(6) -0.009(5) -0.009(5) 0.005(5) C19 0.082(9) 0.060(7) 0.040(7) -0.003(6) -0.004(6) 0.041(7) B19 0.036(6) 0.034(6) 0.043(7) -0.003(5) 0.003(5) 0.001(5) C20 0.054(7) 0.056(7) 0.037(6) -0.009(5) 0.000(5) 0.020(6) B20 0.063(8) 0.026(5) 0.022(5) -0.004(4) 0.000(5) -0.002(5) C21 0.053(7) 0.044(6) 0.037(5) -0.011(5) -0.009(5) -0.004(5) B21 0.055(7) 0.029(6) 0.041(6) -0.005(5) -0.016(6) 0.003(6) C22 0.43(3) 0.115(10) 0.041(9) -0.025(8) -0.021(14) 0.175(14) B22 0.049(7) 0.037(5) 0.031(5) -0.021(4) 0.013(5) 0.004(5) C23 0.108(9) 0.096(9) 0.044(6) -0.024(6) -0.043(6) 0.064(8) B23 0.050(7) 0.014(4) 0.043(6) -0.011(4) -0.017(5) 0.001(5) C24 0.039(6) 0.041(5) 0.038(5) -0.015(4) -0.010(4) 0.005(5) B24 0.036(6) 0.027(4) 0.029(5) -0.022(4) -0.010(4) 0.006(4) C25 0.088(7) 0.067(7) 0.089(7) -0.045(6) -0.074(6) 0.046(6) B25 0.026(6) 0.056(6) 0.048(6) -0.032(5) 0.008(5) 0.005(5) C26 0.131(11) 0.065(7) 0.089(8) -0.044(6) -0.069(8) 0.025(8) B26 0.012(6) 0.047(9) 0.23(2) 0.046(12) -0.040(10) -0.011(6) C27 0.047(7) 0.025(6) 0.153(14) -0.023(7) 0.038(8) 0.007(6) B27 0.032(6) 0.048(8) 0.081(9) 0.014(7) -0.023(7) 0.009(6) C28 0.052(9) 0.108(12) 0.143(15) -0.055(11) 0.008(10) 0.022(9) B28 0.063(9) 0.112(14) 0.048(8) 0.002(8) -0.034(7) -0.017(9) C29 0.107(11) 0.089(7) 0.095(7) -0.082(5) 0.065(7) -0.045(8) B29 0.22(2) 0.035(8) 0.094(11) -0.026(7) 0.118(12) -0.045(11) C30 0.067(8) 0.045(7) 0.055(8) 0.016(6) -0.012(7) -0.035(6) B30 0.23(3) 0.081(9) 0.065(8) -0.061(7) -0.033(12) 0.044(13) B31 0.111(13) 0.147(15) 0.062(10) -0.040(10) -0.027(9) 0.082(12) B32 0.063(9) 0.070(9) 0.075(10) -0.002(8) 0.004(8) 0.018(8) B33 0.095(11) 0.063(9) 0.110(12) -0.023(9) -0.048(10) 0.025(9) C34B 0.123(14) 0.063(7) 0.082(9) -0.042(7) 0.045(9) -0.020(9) B35 0.063(9) 0.078(8) 0.125(11) -0.070(8) -0.043(8) 0.030(7) B36 0.054(7) 0.082(9) 0.049(8) -0.002(7) -0.007(6) 0.046(7) B37 0.153(13) 0.077(11) 0.095(12) 0.040(9) -0.081(10) -0.074(10) B38 0.20(2) 0.091(14) 0.114(16) 0.018(12) 0.103(15) 0.077(14) B40 0.061(9) 0.121(10) 0.148(11) -0.100(9) -0.052(8) 0.030(9) C41B 0.069(8) 0.121(8) 0.093(7) -0.087(6) -0.040(6) 0.034(7) B42 0.057(9) 0.167(11) 0.135(9) -0.130(8) -0.047(7) 0.044(9) B43 0.103(12) 0.067(10) 0.118(13) -0.008(10) -0.056(10) -0.013(10) B44 0.172(19) 0.055(9) 0.101(13) -0.031(9) 0.023(14) 0.012(12) B45 0.097(12) 0.109(13) 0.117(13) 0.016(12) -0.042(11) 0.038(11) B46 0.066(8) 0.096(11) 0.090(10) 0.021(9) -0.049(7) -0.010(9) B47 0.108(12) 0.096(11) 0.088(10) -0.041(9) -0.053(9) 0.034(10) B48 0.107(12) 0.090(9) 0.094(10) -0.045(8) -0.012(9) -0.013(9) B49 0.053(8) 0.104(14) 0.096(12) 0.039(10) -0.049(8) -0.035(9) B50 0.029(9) 0.096(14) 0.26(3) 0.097(17) -0.034(13) -0.016(9) B51 0.023(6) 0.065(9) 0.083(11) 0.009(8) -0.008(7) -0.002(7) B52 0.068(9) 0.043(6) 0.061(8) -0.024(6) -0.013(7) -0.006(7) B53 0.056(8) 0.059(7) 0.063(7) -0.038(6) -0.003(6) -0.006(7) B54 0.109(10) 0.162(16) 0.037(8) 0.025(9) -0.031(8) -0.104(11) B55 0.053(8) 0.044(6) 0.044(7) -0.018(5) 0.001(6) 0.009(6) B57 0.060(8) 0.043(7) 0.058(7) -0.014(6) -0.017(6) -0.012(6) B58 0.059(10) 0.037(8) 0.165(16) -0.019(9) 0.049(11) 0.001(7) B59 0.082(13) 0.032(8) 0.19(2) -0.007(12) 0.053(15) -0.012(9) B60 0.092(12) 0.086(8) 0.084(8) -0.067(6) 0.027(8) -0.046(8) B61 0.098(10) 0.049(7) 0.110(10) -0.037(7) -0.068(8) 0.043(7) B62 0.071(8) 0.094(9) 0.050(7) -0.020(7) -0.018(6) 0.054(7) B63 0.073(10) 0.084(10) 0.096(11) -0.007(9) -0.020(9) 0.015(9) B64 0.045(8) 0.049(8) 0.112(13) 0.026(9) -0.021(9) 0.003(7) B65 0.101(11) 0.045(7) 0.103(10) -0.038(7) 0.039(9) 0.012(8) B66 0.104(12) 0.119(14) 0.082(11) -0.012(10) -0.046(9) -0.033(11) B67 0.088(10) 0.066(8) 0.047(7) -0.018(6) -0.008(7) -0.006(8) B68 0.37(5) 0.108(10) 0.061(8) -0.079(7) 0.026(15) -0.016(19) B69 0.106(11) 0.093(11) 0.136(13) -0.031(10) -0.061(10) -0.038(10) B70 0.103(8) 0.128(9) 0.024(6) -0.024(6) -0.017(6) 0.101(7) B71 0.024(7) 0.043(8) 0.152(17) 0.049(10) -0.016(9) 0.006(6) C72B 0.043(8) 0.086(8) 0.182(14) -0.090(8) 0.018(9) -0.003(7) Ag4A 0.0505(10) 0.0460(9) 0.0596(10) -0.0204(7) -0.0243(8) 0.0234(8) Ag5A 0.0523(11) 0.0532(11) 0.0441(10) -0.0033(8) -0.0094(8) 0.0091(9) Ag6A 0.0383(8) 0.0539(9) 0.0560(9) -0.0277(7) -0.0195(7) 0.0228(7) N10A 0.061(13) 0.052(11) 0.045(11) -0.012(9) -0.013(10) 0.013(10) Ag4B 0.0532(10) 0.0390(8) 0.0314(8) -0.0144(6) 0.0066(8) 0.0210(8) Ag5B 0.0455(11) 0.0421(9) 0.0449(9) -0.0162(7) -0.0100(8) 0.0047(8) Ag6B 0.0570(11) 0.0427(9) 0.0531(10) -0.0092(8) 0.0270(9) 0.0241(8) N10B 0.032(9) 0.042(10) 0.039(9) -0.013(8) -0.011(8) 0.005(8) _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 2.290(13) . ? Ag1 B2 2.572(11) . ? Ag1 B1 2.607(13) . ? N1 C1 1.17(2) . ? C1 C2 1.40(2) . ? B1 B4 1.753(18) . ? B1 B3 1.765(17) . ? B1 B5 1.774(15) . ? B1 B2 1.788(18) . ? B1 B6 1.819(16) . ? B39 B46 1.652(19) . ? B39 B40 1.71(2) . ? B39 B37 1.72(2) . ? B39 B45 1.76(2) . ? B39 B38 1.83(3) . ? Ag2 N3 2.256(8) . ? Ag2 N2 2.296(11) . ? Ag2 N4 2.304(9) 2_765 ? Ag2 N5 2.350(9) . ? N2 C4 1.153(15) . ? C2 C3 1.53(2) . ? B2 B11 1.753(14) . ? B2 B10 1.791(17) . ? B2 B6 1.798(14) . ? B2 B3 1.799(15) . ? Ag3 N12 2.243(9) . ? Ag3 N7 2.278(11) . ? Ag3 N9 2.332(10) . ? Ag3 N6 2.349(10) . ? N3 C5 1.146(14) . ? C3 C4 1.439(18) . ? B3 B9 1.762(16) . ? B3 B10 1.764(17) . ? B3 B4 1.782(15) . ? N4 C8 1.164(14) . ? N4 Ag2 2.304(9) 2_765 ? B4 B8 1.750(15) . ? B4 B5 1.771(15) . ? B4 B9 1.831(17) . ? N5 C9 1.121(13) . ? C5 C6 1.493(16) . ? B5 C7B 1.717(14) . ? B5 B6 1.762(17) . ? B5 B8 1.790(17) . ? N6 C12 1.130(14) . ? C6 C7 1.527(16) . ? B6 C7B 1.722(16) . ? B6 B11 1.837(16) . ? N7 C13 1.113(16) . ? C7 C8 1.438(15) . ? C7B B12 1.683(15) . ? C7B B8 1.731(15) . ? C7B B11 1.723(14) . ? N8 C16 1.165(14) . ? N8 Ag4B 2.200(11) . ? N8 Ag4A 2.234(11) . ? B8 B9 1.784(14) . ? B8 B12 1.807(17) . ? N9 C17 1.111(15) . ? C9 C10 1.480(15) . ? B9 B10 1.767(16) . ? B9 B12 1.802(14) . ? C10 C11 1.498(18) . ? B10 B12 1.784(14) . ? B10 B11 1.789(15) . ? N11 C21 1.090(17) . ? N11 Ag5B 2.191(13) . ? N11 Ag5A 2.430(13) . ? C11 C12 1.478(15) . ? B11 B12 1.768(16) . ? N12 C24 1.115(13) . ? N13 C25 1.123(16) . ? N13 Ag5B 2.133(11) . ? N13 Ag5A 2.575(11) . ? C13 C14 1.46(2) . ? B13 C15B 1.731(17) . ? B13 B18 1.753(17) . ? B13 B16 1.784(16) . ? B13 B14 1.784(17) . ? B13 B17 1.807(16) . ? N14 C27 1.10(2) . ? N14 Ag5A 1.895(18) . ? N14 Ag5B 2.505(17) . ? C14 C15 1.537(18) . ? B14 B19 1.675(16) . ? B14 B20 1.748(16) . ? B14 C15B 1.754(16) . ? B14 B18 1.739(18) . ? N15 C30 1.130(19) . ? N15 Ag6B 1.993(13) . ? N15 Ag6A 2.581(14) . ? C15 C16 1.421(15) . ? C15B B20 1.658(17) . ? C15B B21 1.717(14) . ? C15B B16 1.731(19) . ? B16 B22 1.788(17) . ? B16 B17 1.79(2) . ? B16 B21 1.785(19) . ? C17 C18 1.467(19) . ? B17 B22 1.779(16) . ? B17 B23 1.766(17) . ? B17 B18 1.767(18) . ? C18 C19 1.48(2) . ? B18 B23 1.778(14) . ? B18 B19 1.797(19) . ? C19 C20 1.448(17) . ? B19 B20 1.74(2) . ? B19 B24 1.788(15) . ? B19 B23 1.784(18) . ? C20 N10B 1.12(2) . ? C20 N10A 1.19(3) . ? B20 B21 1.713(18) . ? B20 B24 1.776(15) . ? C21 C22 1.39(2) . ? B21 B24 1.728(17) . ? B21 B22 1.760(19) . ? C22 C23 1.27(2) . ? B22 B24 1.799(15) . ? B22 B23 1.798(18) . ? C23 C24 1.492(16) . ? B23 B24 1.761(16) . ? C25 C26 1.49(2) . ? B25 B26 1.728(16) . ? B25 B30 1.74(2) . ? B25 B31 1.760(16) . ? B25 B35 1.788(17) . ? B25 B29 1.860(18) . ? B25 Ag6A 2.577(10) . ? C26 C26 1.51(3) 2_557 ? B26 B27 1.679(17) . ? B26 B32 1.733(17) . ? B26 B30 1.748(18) . ? B26 B31 1.76(2) . ? B26 Ag6A 2.593(12) . ? B26 Ag6B 2.659(12) . ? C27 C28 1.34(3) . ? B27 B32 1.680(19) . ? B27 B33 1.711(18) . ? B27 B28 1.704(17) . ? B27 B30 1.86(2) . ? C28 C29 1.45(3) . ? B28 B33 1.67(2) . ? B28 B29 1.71(2) . ? B28 B30 1.72(2) . ? B28 C34B 1.78(2) . ? C29 C30 1.59(2) . ? B29 C34B 1.68(2) . ? B29 B30 1.74(2) . ? B29 B35 1.78(2) . ? B31 B36 1.699(18) . ? B31 B35 1.682(19) . ? B31 B32 1.74(2) . ? B32 B36 1.66(2) . ? B32 B33 1.793(18) . ? B33 B36 1.67(2) . ? B33 C34B 1.84(2) . ? C34B B35 1.70(2) . ? C34B B36 1.718(17) . ? B35 B36 1.800(19) . ? B37 B40 1.75(2) . ? B37 B38 1.80(2) . ? B37 B42 1.78(2) . ? B37 C41B 1.83(2) . ? B37 Ag6A 2.637(17) . ? B38 B44 1.73(2) . ? B38 B42 1.79(2) . ? B38 B45 1.77(2) . ? B40 B47 1.70(2) . ? B40 B46 1.777(19) . ? B40 C41B 1.800(19) . ? C41B B43 1.672(18) . ? C41B B42 1.694(19) . ? C41B B47 1.706(19) . ? B42 B43 1.739(19) . ? B42 B44 1.80(2) . ? B43 B48 1.60(2) . ? B43 B47 1.80(2) . ? B43 B44 1.79(2) . ? B44 B45 1.66(3) . ? B44 B48 1.70(2) . ? B45 B46 1.48(3) . ? B45 B48 1.75(2) . ? B46 B48 1.65(2) . ? B46 B47 1.77(2) . ? B47 B48 1.57(3) . ? B49 B55 1.715(17) . ? B49 B59 1.73(2) . ? B49 B54 1.74(2) . ? B49 B50 1.743(19) . ? B49 B53 1.784(19) . ? B49 Ag4A 2.551(13) . ? B50 B51 1.739(18) . ? B50 B54 1.74(2) . ? B50 B59 1.76(2) . ? B50 B58 1.77(2) . ? B51 B57 1.741(17) . ? B51 B54 1.766(19) . ? B51 B58 1.76(2) . ? B51 B52 1.77(2) . ? B52 C56B 1.735(17) . ? B52 B54 1.748(19) . ? B52 B57 1.761(18) . ? B52 B53 1.793(17) . ? B53 C56B 1.689(16) . ? B53 B55 1.726(17) . ? B53 B54 1.78(2) . ? B55 C56B 1.720(14) . ? B55 B59 1.75(2) . ? B55 B60 1.765(17) . ? C56B B60 1.678(18) . ? C56B B57 1.694(17) . ? B57 B58 1.709(18) . ? B57 B60 1.765(17) . ? B58 B60 1.74(2) . ? B58 B59 1.785(19) . ? B59 B60 1.72(2) . ? B61 B62 1.66(2) . ? B61 B64 1.70(2) . ? B61 B66 1.68(2) . ? B61 B65 1.72(2) . ? B61 B63 1.80(2) . ? B61 Ag4A 2.639(13) . ? B62 B70 1.637(18) . ? B62 B63 1.70(2) . ? B62 B65 1.729(19) . ? B62 B69 1.87(2) . ? B63 B64 1.62(3) . ? B63 B70 1.67(2) . ? B63 B71 1.79(2) . ? B64 B71 1.674(19) . ? B64 B66 1.79(2) . ? B64 B68 1.84(2) . ? B65 B69 1.69(2) . ? B65 B67 1.70(2) . ? B65 B66 1.86(2) . ? B65 Ag4A 2.677(16) . ? B66 B67 1.66(2) . ? B66 B68 1.71(3) . ? B67 B68 1.69(2) . ? B67 B69 1.81(2) . ? B67 C72B 1.942(19) . ? B68 B71 1.71(2) . ? B68 C72B 1.76(3) . ? B69 B70 1.73(2) . ? B69 C72B 1.76(2) . ? B70 C72B 1.726(19) . ? B70 B71 1.72(2) . ? B71 C72B 1.693(18) . ? Ag5A N10A 2.26(2) . ? Ag5B N10B 2.264(18) . ? 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 B2 138.8(3) . . ? N1 Ag1 B1 136.2(4) . . ? B2 Ag1 B1 40.4(4) . . ? C1 N1 Ag1 162.8(10) . . ? N1 C1 C2 177.4(16) . . ? B4 B1 B3 60.9(7) . . ? B4 B1 B5 60.3(6) . . ? B3 B1 B5 108.1(9) . . ? B4 B1 B2 109.2(9) . . ? B3 B1 B2 60.8(7) . . ? B5 B1 B2 106.5(8) . . ? B4 B1 B6 108.4(8) . . ? B3 B1 B6 108.8(9) . . ? B5 B1 B6 58.7(6) . . ? B2 B1 B6 59.8(6) . . ? B4 B1 Ag1 157.7(7) . . ? B3 B1 Ag1 101.9(6) . . ? B5 B1 Ag1 142.0(8) . . ? B2 B1 Ag1 68.8(5) . . ? B6 B1 Ag1 90.0(7) . . ? B46 B39 B40 63.9(9) . . ? B46 B39 B37 109.6(12) . . ? B40 B39 B37 61.5(9) . . ? B46 B39 B45 51.4(10) . . ? B40 B39 B45 104.3(10) . . ? B37 B39 B45 106.4(12) . . ? B46 B39 B38 101.9(11) . . ? B40 B39 B38 108.7(12) . . ? B37 B39 B38 60.6(9) . . ? B45 B39 B38 59.1(9) . . ? N3 Ag2 N2 112.0(3) . . ? N3 Ag2 N4 111.8(3) . 2_765 ? N2 Ag2 N4 108.1(3) . 2_765 ? N3 Ag2 N5 116.1(4) . . ? N2 Ag2 N5 105.6(3) . . ? N4 Ag2 N5 102.5(3) 2_765 . ? C4 N2 Ag2 168.5(8) . . ? C1 C2 C3 110.7(12) . . ? B11 B2 B1 110.2(7) . . ? B11 B2 B10 60.6(6) . . ? B1 B2 B10 107.3(8) . . ? B11 B2 B6 62.3(6) . . ? B1 B2 B6 61.0(6) . . ? B10 B2 B6 110.2(7) . . ? B11 B2 B3 107.9(8) . . ? B1 B2 B3 58.9(7) . . ? B10 B2 B3 58.9(6) . . ? B6 B2 B3 108.3(8) . . ? B11 B2 Ag1 144.9(7) . . ? B1 B2 Ag1 70.8(6) . . ? B10 B2 Ag1 154.3(6) . . ? B6 B2 Ag1 91.6(6) . . ? B3 B2 Ag1 102.2(6) . . ? N12 Ag3 N7 121.3(3) . . ? N12 Ag3 N9 110.1(3) . . ? N7 Ag3 N9 107.3(3) . . ? N12 Ag3 N6 108.9(3) . . ? N7 Ag3 N6 108.8(4) . . ? N9 Ag3 N6 98.0(3) . . ? C5 N3 Ag2 165.1(10) . . ? C4 C3 C2 113.7(10) . . ? B9 B3 B1 109.9(7) . . ? B9 B3 B10 60.1(6) . . ? B1 B3 B10 109.5(8) . . ? B9 B3 B4 62.2(6) . . ? B1 B3 B4 59.2(7) . . ? B10 B3 B4 109.7(7) . . ? B9 B3 B2 108.5(7) . . ? B1 B3 B2 60.2(7) . . ? B10 B3 B2 60.3(6) . . ? B4 B3 B2 107.4(7) . . ? C8 N4 Ag2 165.2(9) . 2_765 ? N2 C4 C3 176.4(14) . . ? B8 B4 B1 109.2(8) . . ? B8 B4 B5 61.1(6) . . ? B1 B4 B5 60.5(7) . . ? B8 B4 B3 106.6(8) . . ? B1 B4 B3 59.9(7) . . ? B5 B4 B3 107.5(8) . . ? B8 B4 B9 59.7(6) . . ? B1 B4 B9 107.3(9) . . ? B5 B4 B9 108.1(8) . . ? B3 B4 B9 58.4(6) . . ? C9 N5 Ag2 164.7(9) . . ? N3 C5 C6 178.4(13) . . ? C7B B5 B6 59.3(6) . . ? C7B B5 B1 104.8(8) . . ? B6 B5 B1 61.9(7) . . ? C7B B5 B4 104.4(8) . . ? B6 B5 B4 110.2(8) . . ? B1 B5 B4 59.3(6) . . ? C7B B5 B8 59.1(6) . . ? B6 B5 B8 109.7(8) . . ? B1 B5 B8 106.5(8) . . ? B4 B5 B8 58.9(6) . . ? C12 N6 Ag3 160.4(10) . . ? C5 C6 C7 111.3(9) . . ? C7B B6 B5 59.0(6) . . ? C7B B6 B2 101.5(8) . . ? B5 B6 B2 106.6(8) . . ? C7B B6 B1 102.7(8) . . ? B5 B6 B1 59.4(6) . . ? B2 B6 B1 59.2(6) . . ? C7B B6 B11 57.8(6) . . ? B5 B6 B11 107.3(8) . . ? B2 B6 B11 57.7(6) . . ? B1 B6 B11 105.2(8) . . ? C13 N7 Ag3 165.9(9) . . ? C8 C7 C6 113.4(10) . . ? B12 C7B B5 116.0(7) . . ? B12 C7B B8 63.9(7) . . ? B5 C7B B8 62.5(7) . . ? B12 C7B B11 62.5(6) . . ? B5 C7B B11 114.8(7) . . ? B8 C7B B11 115.0(7) . . ? B12 C7B B6 116.8(7) . . ? B5 C7B B6 61.6(7) . . ? B8 C7B B6 114.5(7) . . ? B11 C7B B6 64.4(6) . . ? C16 N8 Ag4B 170.4(8) . . ? C16 N8 Ag4A 161.7(10) . . ? Ag4B N8 Ag4A 21.60(12) . . ? N4 C8 C7 176.1(11) . . ? C7B B8 B4 104.7(8) . . ? C7B B8 B5 58.3(6) . . ? B4 B8 B5 60.0(6) . . ? C7B B8 B9 104.0(8) . . ? B4 B8 B9 62.4(6) . . ? B5 B8 B9 109.4(7) . . ? C7B B8 B12 56.8(6) . . ? B4 B8 B12 109.4(7) . . ? B5 B8 B12 106.6(8) . . ? B9 B8 B12 60.2(6) . . ? C17 N9 Ag3 170.1(10) . . ? N5 C9 C10 176.6(13) . . ? B3 B9 B10 60.0(7) . . ? B3 B9 B8 106.0(8) . . ? B10 B9 B8 108.3(8) . . ? B3 B9 B12 106.8(8) . . ? B10 B9 B12 60.0(6) . . ? B8 B9 B12 60.5(6) . . ? B3 B9 B4 59.4(6) . . ? B10 B9 B4 107.4(8) . . ? B8 B9 B4 57.9(6) . . ? B12 B9 B4 106.2(8) . . ? C11 C10 C9 110.6(10) . . ? B9 B10 B3 59.9(7) . . ? B9 B10 B12 61.0(6) . . ? B3 B10 B12 107.6(8) . . ? B9 B10 B11 109.1(8) . . ? B3 B10 B11 107.9(8) . . ? B12 B10 B11 59.3(6) . . ? B9 B10 B2 108.6(9) . . ? B3 B10 B2 60.8(7) . . ? B12 B10 B2 106.0(7) . . ? B11 B10 B2 58.6(6) . . ? C21 N11 Ag5B 175.7(13) . . ? C21 N11 Ag5A 168.1(13) . . ? Ag5B N11 Ag5A 16.07(12) . . ? C12 C11 C10 111.1(10) . . ? C7B B11 B2 103.3(8) . . ? C7B B11 B12 57.6(6) . . ? B2 B11 B12 108.3(8) . . ? C7B B11 B10 103.5(8) . . ? B2 B11 B10 60.7(6) . . ? B12 B11 B10 60.2(6) . . ? C7B B11 B6 57.8(6) . . ? B2 B11 B6 60.1(6) . . ? B12 B11 B6 107.2(8) . . ? B10 B11 B6 108.5(8) . . ? C24 N12 Ag3 169.9(9) . . ? N6 C12 C11 177.4(13) . . ? C7B B12 B11 59.8(6) . . ? C7B B12 B10 105.4(8) . . ? B11 B12 B10 60.5(6) . . ? C7B B12 B9 105.2(8) . . ? B11 B12 B9 108.4(7) . . ? B10 B12 B9 59.0(6) . . ? C7B B12 B8 59.3(6) . . ? B11 B12 B8 109.1(8) . . ? B10 B12 B8 106.5(8) . . ? B9 B12 B8 59.2(6) . . ? C25 N13 Ag5B 163.6(11) . . ? C25 N13 Ag5A 165.0(11) . . ? Ag5B N13 Ag5A 12.91(11) . . ? N7 C13 C14 176.9(12) . . ? C15B B13 B18 105.8(8) . . ? C15B B13 B16 59.0(7) . . ? B18 B13 B16 108.2(8) . . ? C15B B13 B14 59.9(7) . . ? B18 B13 B14 58.9(7) . . ? B16 B13 B14 108.1(8) . . ? C15B B13 B17 104.9(8) . . ? B18 B13 B17 59.5(7) . . ? B16 B13 B17 59.9(8) . . ? B14 B13 B17 106.1(8) . . ? C27 N14 Ag5A 167.8(14) . . ? C27 N14 Ag5B 174.1(13) . . ? Ag5A N14 Ag5B 8.36(12) . . ? C13 C14 C15 110.4(10) . . ? B19 B14 B20 61.1(7) . . ? B19 B14 C15B 105.7(8) . . ? B20 B14 C15B 56.5(7) . . ? B19 B14 B18 63.5(8) . . ? B20 B14 B18 110.1(8) . . ? C15B B14 B18 105.4(8) . . ? B19 B14 B13 110.5(9) . . ? B20 B14 B13 106.2(8) . . ? C15B B14 B13 58.6(7) . . ? B18 B14 B13 59.7(7) . . ? C30 N15 Ag6B 177.4(12) . . ? C30 N15 Ag6A 156.5(12) . . ? Ag6B N15 Ag6A 21.09(18) . . ? C16 C15 C14 110.9(11) . . ? B20 C15B B21 61.0(7) . . ? B20 C15B B16 113.1(8) . . ? B21 C15B B16 62.4(7) . . ? B20 C15B B13 112.9(9) . . ? B21 C15B B13 112.3(9) . . ? B16 C15B B13 62.0(7) . . ? B20 C15B B14 61.6(7) . . ? B21 C15B B14 110.5(8) . . ? B16 C15B B14 112.0(9) . . ? B13 C15B B14 61.6(7) . . ? N8 C16 C15 175.1(13) . . ? C15B B16 B13 59.0(7) . . ? C15B B16 B22 105.5(9) . . ? B13 B16 B22 108.5(9) . . ? C15B B16 B17 105.5(9) . . ? B13 B16 B17 60.7(7) . . ? B22 B16 B17 59.6(7) . . ? C15B B16 B21 58.4(7) . . ? B13 B16 B21 106.7(9) . . ? B22 B16 B21 59.0(7) . . ? B17 B16 B21 105.7(9) . . ? N9 C17 C18 172.3(16) . . ? B22 B17 B23 61.0(7) . . ? B22 B17 B18 109.7(8) . . ? B23 B17 B18 60.4(7) . . ? B22 B17 B16 60.1(7) . . ? B23 B17 B16 107.6(9) . . ? B18 B17 B16 107.1(9) . . ? B22 B17 B13 107.9(9) . . ? B23 B17 B13 106.6(8) . . ? B18 B17 B13 58.7(7) . . ? B16 B17 B13 59.4(7) . . ? C17 C18 C19 114.2(11) . . ? B14 B18 B13 61.4(7) . . ? B14 B18 B23 105.9(9) . . ? B13 B18 B23 108.5(9) . . ? B14 B18 B17 109.9(10) . . ? B13 B18 B17 61.8(7) . . ? B23 B18 B17 59.7(6) . . ? B14 B18 B19 56.5(7) . . ? B13 B18 B19 106.4(9) . . ? B23 B18 B19 59.9(7) . . ? B17 B18 B19 107.6(8) . . ? C20 C19 C18 117.2(12) . . ? B14 B19 B20 61.6(7) . . ? B14 B19 B24 110.5(9) . . ? B20 B19 B24 60.4(6) . . ? B14 B19 B23 108.5(9) . . ? B20 B19 B23 106.9(9) . . ? B24 B19 B23 59.1(6) . . ? B14 B19 B18 60.0(7) . . ? B20 B19 B18 107.8(9) . . ? B24 B19 B18 107.5(8) . . ? B23 B19 B18 59.5(7) . . ? N10B C20 N10A 38.8(13) . . ? N10B C20 C19 159.7(18) . . ? N10A C20 C19 161.3(17) . . ? C15B B20 B21 61.2(7) . . ? C15B B20 B19 107.1(9) . . ? B21 B20 B19 108.8(9) . . ? C15B B20 B14 61.9(7) . . ? B21 B20 B14 110.9(9) . . ? B19 B20 B14 57.4(7) . . ? C15B B20 B24 107.8(8) . . ? B21 B20 B24 59.4(7) . . ? B19 B20 B24 61.1(7) . . ? B14 B20 B24 107.7(9) . . ? N11 C21 C22 176.3(19) . . ? C15B B21 B20 57.8(7) . . ? C15B B21 B24 107.4(9) . . ? B20 B21 B24 62.1(7) . . ? C15B B21 B22 107.4(9) . . ? B20 B21 B22 111.2(10) . . ? B24 B21 B22 62.1(7) . . ? C15B B21 B16 59.2(7) . . ? B20 B21 B16 107.8(9) . . ? B24 B21 B16 110.2(10) . . ? B22 B21 B16 60.6(8) . . ? C23 C22 C21 137.5(15) . . ? B21 B22 B17 107.4(8) . . ? B21 B22 B16 60.4(8) . . ? B17 B22 B16 60.4(8) . . ? B21 B22 B24 58.1(7) . . ? B17 B22 B24 106.7(8) . . ? B16 B22 B24 107.0(8) . . ? B21 B22 B23 104.4(8) . . ? B17 B22 B23 59.2(7) . . ? B16 B22 B23 106.5(8) . . ? B24 B22 B23 58.6(6) . . ? C22 C23 C24 119.8(14) . . ? B24 B23 B18 109.6(8) . . ? B24 B23 B17 109.0(9) . . ? B18 B23 B17 59.8(6) . . ? B24 B23 B19 60.6(7) . . ? B18 B23 B19 60.6(7) . . ? B17 B23 B19 108.3(8) . . ? B24 B23 B22 60.7(6) . . ? B18 B23 B22 108.3(8) . . ? B17 B23 B22 59.9(7) . . ? B19 B23 B22 108.6(9) . . ? N12 C24 C23 178.4(13) . . ? B21 B24 B23 107.4(8) . . ? B21 B24 B20 58.5(7) . . ? B23 B24 B20 106.4(7) . . ? B21 B24 B19 105.9(7) . . ? B23 B24 B19 60.4(7) . . ? B20 B24 B19 58.4(7) . . ? B21 B24 B22 59.8(7) . . ? B23 B24 B22 60.7(7) . . ? B20 B24 B22 106.6(8) . . ? B19 B24 B22 108.5(8) . . ? N13 C25 C26 176.2(16) . . ? B26 B25 B30 60.5(8) . . ? B26 B25 B31 60.5(7) . . ? B30 B25 B31 107.8(10) . . ? B26 B25 B35 104.9(8) . . ? B30 B25 B35 105.8(9) . . ? B31 B25 B35 56.6(7) . . ? B26 B25 B29 103.8(9) . . ? B30 B25 B29 57.8(8) . . ? B31 B25 B29 102.4(8) . . ? B35 B25 B29 58.2(7) . . ? B26 B25 Ag6A 70.9(5) . . ? B30 B25 Ag6A 99.6(7) . . ? B31 B25 Ag6A 97.1(6) . . ? B35 B25 Ag6A 147.8(7) . . ? B29 B25 Ag6A 153.8(7) . . ? C25 C26 C26 111.7(17) . 2_557 ? B27 B26 B25 113.8(8) . . ? B27 B26 B32 59.0(7) . . ? B25 B26 B32 112.0(8) . . ? B27 B26 B30 65.8(9) . . ? B25 B26 B30 60.2(9) . . ? B32 B26 B30 112.6(10) . . ? B27 B26 B31 106.9(9) . . ? B25 B26 B31 60.7(7) . . ? B32 B26 B31 60.0(8) . . ? B30 B26 B31 107.6(9) . . ? B27 B26 Ag6A 154.7(7) . . ? B25 B26 Ag6A 70.0(5) . . ? B32 B26 Ag6A 144.9(9) . . ? B30 B26 Ag6A 98.9(8) . . ? B31 B26 Ag6A 96.7(7) . . ? B27 B26 Ag6B 132.5(7) . . ? B25 B26 Ag6B 75.0(5) . . ? B32 B26 Ag6B 164.3(8) . . ? B30 B26 Ag6B 83.1(8) . . ? B31 B26 Ag6B 116.6(8) . . ? Ag6A B26 Ag6B 22.29(12) . . ? N14 C27 C28 168(2) . . ? B32 B27 B26 62.1(7) . . ? B32 B27 B33 63.8(8) . . ? B26 B27 B33 111.6(10) . . ? B32 B27 B28 108.5(10) . . ? B26 B27 B28 104.7(9) . . ? B33 B27 B28 58.7(8) . . ? B32 B27 B30 109.6(10) . . ? B26 B27 B30 58.9(7) . . ? B33 B27 B30 107.4(10) . . ? B28 B27 B30 57.4(8) . . ? C27 C28 C29 111.8(15) . . ? B33 B28 B29 113.4(12) . . ? B33 B28 B27 60.8(8) . . ? B29 B28 B27 113.9(10) . . ? B33 B28 B30 116.2(10) . . ? B29 B28 B30 61.1(9) . . ? B27 B28 B30 65.9(9) . . ? B33 B28 C34B 64.3(10) . . ? B29 B28 C34B 57.6(8) . . ? B27 B28 C34B 110.9(10) . . ? B30 B28 C34B 108.6(11) . . ? C28 C29 C30 109.9(13) . . ? B28 B29 C34B 63.3(10) . . ? B28 B29 B30 59.6(11) . . ? C34B B29 B30 112.1(12) . . ? B28 B29 B35 106.0(10) . . ? C34B B29 B35 58.8(9) . . ? B30 B29 B35 106.3(10) . . ? B28 B29 B25 103.7(9) . . ? C34B B29 B25 107.3(9) . . ? B30 B29 B25 57.7(8) . . ? B35 B29 B25 58.9(7) . . ? N15 C30 C29 172.2(15) . . ? B28 B30 B29 59.2(9) . . ? B28 B30 B25 108.6(11) . . ? B29 B30 B25 64.5(10) . . ? B28 B30 B26 101.2(11) . . ? B29 B30 B26 108.0(11) . . ? B25 B30 B26 59.3(8) . . ? B28 B30 B27 56.7(8) . . ? B29 B30 B27 105.1(11) . . ? B25 B30 B27 104.7(9) . . ? B26 B30 B27 55.3(7) . . ? B36 B31 B35 64.3(8) . . ? B36 B31 B32 57.8(8) . . ? B35 B31 B32 112.2(10) . . ? B36 B31 B26 103.9(12) . . ? B35 B31 B26 108.3(10) . . ? B32 B31 B26 59.3(8) . . ? B36 B31 B25 111.5(10) . . ? B35 B31 B25 62.5(7) . . ? B32 B31 B25 110.0(10) . . ? B26 B31 B25 58.9(7) . . ? B36 B32 B27 105.0(9) . . ? B36 B32 B31 59.8(8) . . ? B27 B32 B31 107.5(9) . . ? B36 B32 B26 106.4(10) . . ? B27 B32 B26 58.9(7) . . ? B31 B32 B26 60.7(8) . . ? B36 B32 B33 57.7(8) . . ? B27 B32 B33 58.9(7) . . ? B31 B32 B33 106.0(10) . . ? B26 B32 B33 105.4(8) . . ? B28 B33 B36 105.0(12) . . ? B28 B33 B27 60.4(8) . . ? B36 B33 B27 103.4(11) . . ? B28 B33 B32 104.7(10) . . ? B36 B33 B32 57.3(8) . . ? B27 B33 B32 57.2(7) . . ? B28 B33 C34B 60.7(9) . . ? B36 B33 C34B 58.3(9) . . ? B27 B33 C34B 107.9(11) . . ? B32 B33 C34B 104.6(11) . . ? B29 C34B B35 63.3(10) . . ? B29 C34B B36 110.6(10) . . ? B35 C34B B36 63.6(8) . . ? B29 C34B B28 59.1(9) . . ? B35 C34B B28 106.2(10) . . ? B36 C34B B28 98.7(10) . . ? B29 C34B B33 106.8(10) . . ? B35 C34B B33 108.8(9) . . ? B36 C34B B33 55.9(8) . . ? B28 C34B B33 55.0(8) . . ? B31 B35 C34B 108.4(11) . . ? B31 B35 B29 109.4(10) . . ? C34B B35 B29 57.9(9) . . ? B31 B35 B25 60.9(7) . . ? C34B B35 B25 109.9(10) . . ? B29 B35 B25 62.9(8) . . ? B31 B35 B36 58.3(8) . . ? C34B B35 B36 58.7(8) . . ? B29 B35 B36 102.9(11) . . ? B25 B35 B36 105.7(10) . . ? B32 B36 B33 65.1(9) . . ? B32 B36 B31 62.5(9) . . ? B33 B36 B31 113.9(12) . . ? B32 B36 C34B 116.5(12) . . ? B33 B36 C34B 65.8(10) . . ? B31 B36 C34B 106.7(10) . . ? B32 B36 B35 110.3(11) . . ? B33 B36 B35 112.0(12) . . ? B31 B36 B35 57.4(8) . . ? C34B B36 B35 57.7(8) . . ? B39 B37 B40 58.9(9) . . ? B39 B37 B38 62.8(10) . . ? B40 B37 B38 108.3(11) . . ? B39 B37 B42 109.3(10) . . ? B40 B37 B42 105.8(10) . . ? B38 B37 B42 60.0(10) . . ? B39 B37 C41B 106.6(10) . . ? B40 B37 C41B 60.3(8) . . ? B38 B37 C41B 104.5(10) . . ? B42 B37 C41B 55.8(7) . . ? B39 B37 Ag6A 160.9(11) . . ? B40 B37 Ag6A 137.7(10) . . ? B38 B37 Ag6A 109.4(11) . . ? B42 B37 Ag6A 77.9(8) . . ? C41B B37 Ag6A 92.1(7) . . ? B44 B38 B37 107.8(12) . . ? B44 B38 B42 61.6(10) . . ? B37 B38 B42 59.7(9) . . ? B44 B38 B45 56.7(9) . . ? B37 B38 B45 102.8(13) . . ? B42 B38 B45 103.9(11) . . ? B44 B38 B39 105.0(11) . . ? B37 B38 B39 56.6(9) . . ? B42 B38 B39 104.2(11) . . ? B45 B38 B39 58.6(9) . . ? B39 B40 B47 109.8(11) . . ? B39 B40 B37 59.7(9) . . ? B47 B40 B37 109.7(12) . . ? B39 B40 B46 56.6(8) . . ? B47 B40 B46 61.4(8) . . ? B37 B40 B46 102.7(12) . . ? B39 B40 C41B 108.6(11) . . ? B47 B40 C41B 58.3(8) . . ? B37 B40 C41B 62.1(8) . . ? B46 B40 C41B 103.5(10) . . ? B43 C41B B42 62.2(8) . . ? B43 C41B B47 64.3(9) . . ? B42 C41B B47 111.5(11) . . ? B43 C41B B40 110.5(10) . . ? B42 C41B B40 107.6(10) . . ? B47 C41B B40 57.8(8) . . ? B43 C41B B37 110.8(11) . . ? B42 C41B B37 60.7(8) . . ? B47 C41B B37 105.6(10) . . ? B40 C41B B37 57.6(8) . . ? C41B B42 B43 58.3(8) . . ? C41B B42 B37 63.5(9) . . ? B43 B42 B37 109.9(12) . . ? C41B B42 B38 110.8(12) . . ? B43 B42 B38 109.3(11) . . ? B37 B42 B38 60.3(9) . . ? C41B B42 B44 105.7(10) . . ? B43 B42 B44 60.8(9) . . ? B37 B42 B44 105.1(11) . . ? B38 B42 B44 57.6(8) . . ? B48 B43 C41B 103.0(12) . . ? B48 B43 B42 107.0(13) . . ? C41B B43 B42 59.5(8) . . ? B48 B43 B47 54.6(10) . . ? C41B B43 B47 58.8(8) . . ? B42 B43 B47 105.2(10) . . ? B48 B43 B44 59.8(10) . . ? C41B B43 B44 107.1(10) . . ? B42 B43 B44 61.3(8) . . ? B47 B43 B44 103.1(13) . . ? B45 B44 B48 62.5(11) . . ? B45 B44 B38 63.0(10) . . ? B48 B44 B38 110.1(13) . . ? B45 B44 B42 108.0(11) . . ? B48 B44 B42 100.2(12) . . ? B38 B44 B42 60.8(9) . . ? B45 B44 B43 107.9(13) . . ? B48 B44 B43 54.5(9) . . ? B38 B44 B43 109.5(10) . . ? B42 B44 B43 57.8(8) . . ? B46 B45 B44 112.6(15) . . ? B46 B45 B48 60.7(11) . . ? B44 B45 B48 59.8(10) . . ? B46 B45 B39 60.4(10) . . ? B44 B45 B39 111.0(11) . . ? B48 B45 B39 105.9(13) . . ? B46 B45 B38 112.1(12) . . ? B44 B45 B38 60.3(10) . . ? B48 B45 B38 106.1(13) . . ? B39 B45 B38 62.4(9) . . ? B45 B46 B48 67.5(13) . . ? B45 B46 B39 68.2(11) . . ? B48 B46 B39 116.2(15) . . ? B45 B46 B47 112.8(16) . . ? B48 B46 B47 54.4(10) . . ? B39 B46 B47 108.6(11) . . ? B45 B46 B40 114.0(13) . . ? B48 B46 B40 102.2(12) . . ? B39 B46 B40 59.5(9) . . ? B47 B46 B40 57.1(8) . . ? B48 B47 B40 109.4(13) . . ? B48 B47 C41B 103.0(13) . . ? B40 B47 C41B 63.9(8) . . ? B48 B47 B46 58.7(11) . . ? B40 B47 B46 61.5(9) . . ? C41B B47 B46 107.6(12) . . ? B48 B47 B43 56.4(10) . . ? B40 B47 B43 109.4(11) . . ? C41B B47 B43 56.9(8) . . ? B46 B47 B43 103.6(14) . . ? B47 B48 B43 69.1(12) . . ? B47 B48 B46 66.9(11) . . ? B43 B48 B46 119.4(13) . . ? B47 B48 B44 118.7(13) . . ? B43 B48 B44 65.7(12) . . ? B46 B48 B44 103.1(13) . . ? B47 B48 B45 110.1(13) . . ? B43 B48 B45 113.2(13) . . ? B46 B48 B45 51.8(11) . . ? B44 B48 B45 57.7(11) . . ? B55 B49 B59 60.9(8) . . ? B55 B49 B54 108.4(9) . . ? B59 B49 B54 108.8(10) . . ? B55 B49 B50 109.4(8) . . ? B59 B49 B50 60.7(8) . . ? B54 B49 B50 60.1(8) . . ? B55 B49 B53 59.1(7) . . ? B59 B49 B53 108.2(9) . . ? B54 B49 B53 60.6(8) . . ? B50 B49 B53 108.6(9) . . ? B55 B49 Ag4A 162.2(8) . . ? B59 B49 Ag4A 121.9(9) . . ? B54 B49 Ag4A 87.8(7) . . ? B50 B49 Ag4A 84.9(6) . . ? B53 B49 Ag4A 127.6(8) . . ? B51 B50 B54 61.0(8) . . ? B51 B50 B49 109.5(10) . . ? B54 B50 B49 59.8(8) . . ? B51 B50 B59 109.7(9) . . ? B54 B50 B59 107.4(11) . . ? B49 B50 B59 59.3(8) . . ? B51 B50 B58 60.4(7) . . ? B54 B50 B58 108.2(10) . . ? B49 B50 B58 108.2(9) . . ? B59 B50 B58 60.9(8) . . ? B50 B51 B57 106.4(8) . . ? B50 B51 B54 59.6(8) . . ? B57 B51 B54 106.0(9) . . ? B50 B51 B58 60.6(8) . . ? B57 B51 B58 58.3(8) . . ? B54 B51 B58 107.3(10) . . ? B50 B51 B52 107.6(9) . . ? B57 B51 B52 60.2(7) . . ? B54 B51 B52 59.2(8) . . ? B58 B51 B52 107.5(9) . . ? C56B B52 B54 102.9(9) . . ? C56B B52 B57 58.0(7) . . ? B54 B52 B57 105.9(10) . . ? C56B B52 B51 103.8(9) . . ? B54 B52 B51 60.2(8) . . ? B57 B52 B51 59.0(7) . . ? C56B B52 B53 57.2(7) . . ? B54 B52 B53 60.2(7) . . ? B57 B52 B53 105.9(9) . . ? B51 B52 B53 108.4(9) . . ? C56B B53 B55 60.4(7) . . ? C56B B53 B49 103.7(9) . . ? B55 B53 B49 58.5(7) . . ? C56B B53 B52 59.7(7) . . ? B55 B53 B52 109.7(9) . . ? B49 B53 B52 105.9(9) . . ? C56B B53 B54 103.5(9) . . ? B55 B53 B54 106.0(10) . . ? B49 B53 B54 58.3(8) . . ? B52 B53 B54 58.6(7) . . ? B49 B54 B50 60.2(9) . . ? B49 B54 B51 108.6(12) . . ? B50 B54 B51 59.4(8) . . ? B49 B54 B52 110.1(10) . . ? B50 B54 B52 108.6(11) . . ? B51 B54 B52 60.6(8) . . ? B49 B54 B53 61.0(8) . . ? B50 B54 B53 109.0(11) . . ? B51 B54 B53 109.4(10) . . ? B52 B54 B53 61.2(8) . . ? B49 B55 C56B 105.4(8) . . ? B49 B55 B53 62.4(8) . . ? C56B B55 B53 58.7(6) . . ? B49 B55 B59 60.0(9) . . ? C56B B55 B59 103.8(9) . . ? B53 B55 B59 110.1(10) . . ? B49 B55 B60 106.7(10) . . ? C56B B55 B60 57.6(7) . . ? B53 B55 B60 107.5(9) . . ? B59 B55 B60 58.8(8) . . ? B60 C56B B57 63.1(7) . . ? B60 C56B B53 113.4(9) . . ? B57 C56B B53 113.9(9) . . ? B60 C56B B55 62.6(7) . . ? B57 C56B B55 113.8(9) . . ? B53 C56B B55 60.8(6) . . ? B60 C56B B52 114.1(10) . . ? B57 C56B B52 61.8(7) . . ? B53 C56B B52 63.1(7) . . ? B55 C56B B52 112.9(8) . . ? C56B B57 B58 106.2(9) . . ? C56B B57 B51 107.0(8) . . ? B58 B57 B51 61.5(8) . . ? C56B B57 B60 58.0(7) . . ? B58 B57 B60 60.0(8) . . ? B51 B57 B60 108.7(9) . . ? C56B B57 B52 60.2(7) . . ? B58 B57 B52 110.6(9) . . ? B51 B57 B52 60.8(8) . . ? B60 B57 B52 108.6(9) . . ? B57 B58 B60 61.6(8) . . ? B57 B58 B50 106.6(11) . . ? B60 B58 B50 106.0(10) . . ? B57 B58 B59 107.8(10) . . ? B60 B58 B59 58.6(8) . . ? B50 B58 B59 59.2(9) . . ? B57 B58 B51 60.2(7) . . ? B60 B58 B51 108.9(10) . . ? B50 B58 B51 59.0(9) . . ? B59 B58 B51 107.2(11) . . ? B60 B59 B49 107.8(11) . . ? B60 B59 B55 61.1(8) . . ? B49 B59 B55 59.1(8) . . ? B60 B59 B50 107.2(10) . . ? B49 B59 B50 60.0(9) . . ? B55 B59 B50 107.4(11) . . ? B60 B59 B58 59.4(8) . . ? B49 B59 B58 108.0(11) . . ? B55 B59 B58 108.5(10) . . ? B50 B59 B58 59.9(9) . . ? C56B B60 B59 106.5(11) . . ? C56B B60 B58 105.6(10) . . ? B59 B60 B58 62.0(9) . . ? C56B B60 B57 58.9(7) . . ? B59 B60 B57 108.0(11) . . ? B58 B60 B57 58.4(8) . . ? C56B B60 B55 59.9(7) . . ? B59 B60 B55 60.1(8) . . ? B58 B60 B55 109.7(11) . . ? B57 B60 B55 108.2(9) . . ? B62 B61 B64 104.7(11) . . ? B62 B61 B66 114.3(12) . . ? B64 B61 B66 63.7(10) . . ? B62 B61 B65 61.5(9) . . ? B64 B61 B65 113.2(11) . . ? B66 B61 B65 66.0(10) . . ? B62 B61 B63 58.6(9) . . ? B64 B61 B63 55.1(9) . . ? B66 B61 B63 109.5(12) . . ? B65 B61 B63 109.1(12) . . ? B62 B61 Ag4A 101.5(9) . . ? B64 B61 Ag4A 152.4(11) . . ? B66 B61 Ag4A 97.5(9) . . ? B65 B61 Ag4A 72.3(7) . . ? B63 B61 Ag4A 151.2(11) . . ? B70 B62 B61 108.1(13) . . ? B70 B62 B63 60.3(9) . . ? B61 B62 B63 65.0(10) . . ? B70 B62 B65 104.3(10) . . ? B61 B62 B65 61.1(9) . . ? B63 B62 B65 113.9(13) . . ? B70 B62 B69 58.5(8) . . ? B61 B62 B69 105.0(12) . . ? B63 B62 B69 109.3(12) . . ? B65 B62 B69 55.7(8) . . ? B64 B63 B70 105.1(12) . . ? B64 B63 B62 106.5(12) . . ? B70 B63 B62 58.1(9) . . ? B64 B63 B71 58.4(10) . . ? B70 B63 B71 59.5(9) . . ? B62 B63 B71 106.1(11) . . ? B64 B63 B61 59.3(9) . . ? B70 B63 B61 100.0(11) . . ? B62 B63 B61 56.4(9) . . ? B71 B63 B61 102.5(11) . . ? B63 B64 B71 65.9(11) . . ? B63 B64 B61 65.5(10) . . ? B71 B64 B61 112.3(13) . . ? B63 B64 B66 113.1(13) . . ? B71 B64 B66 105.9(11) . . ? B61 B64 B66 57.7(9) . . ? B63 B64 B68 111.5(12) . . ? B71 B64 B68 57.9(9) . . ? B61 B64 B68 102.6(10) . . ? B66 B64 B68 56.0(9) . . ? B69 B65 B67 64.6(10) . . ? B69 B65 B62 66.4(10) . . ? B67 B65 B62 113.6(10) . . ? B69 B65 B61 110.5(10) . . ? B67 B65 B61 103.9(11) . . ? B62 B65 B61 57.3(9) . . ? B69 B65 B66 107.1(11) . . ? B67 B65 B66 55.5(9) . . ? B62 B65 B66 102.9(11) . . ? B61 B65 B66 56.0(9) . . ? B69 B65 Ag4A 157.4(11) . . ? B67 B65 Ag4A 138.0(11) . . ? B62 B65 Ag4A 98.0(8) . . ? B61 B65 Ag4A 69.9(7) . . ? B66 B65 Ag4A 92.0(9) . . ? B67 B66 B61 107.3(13) . . ? B67 B66 B68 60.2(10) . . ? B61 B66 B68 109.5(12) . . ? B67 B66 B64 110.3(12) . . ? B61 B66 B64 58.6(9) . . ? B68 B66 B64 63.6(10) . . ? B67 B66 B65 57.6(9) . . ? B61 B66 B65 58.0(9) . . ? B68 B66 B65 104.0(12) . . ? B64 B66 B65 103.3(12) . . ? B66 B67 B65 67.0(11) . . ? B66 B67 B68 61.2(11) . . ? B65 B67 B68 111.8(12) . . ? B66 B67 B69 110.3(12) . . ? B65 B67 B69 57.3(9) . . ? B68 B67 B69 104.3(10) . . ? B66 B67 C72B 106.3(10) . . ? B65 B67 C72B 102.8(10) . . ? B68 B67 C72B 57.4(9) . . ? B69 B67 C72B 55.7(8) . . ? B71 B68 B67 112.8(12) . . ? B71 B68 B66 108.0(12) . . ? B67 B68 B66 58.6(9) . . ? B71 B68 C72B 58.4(9) . . ? B67 B68 C72B 68.6(10) . . ? B66 B68 C72B 113.1(12) . . ? B71 B68 B64 56.1(8) . . ? B67 B68 B64 106.5(12) . . ? B66 B68 B64 60.3(10) . . ? C72B B68 B64 103.9(11) . . ? B65 B69 B70 102.3(11) . . ? B65 B69 C72B 111.8(13) . . ? B70 B69 C72B 59.4(8) . . ? B65 B69 B67 58.1(9) . . ? B70 B69 B67 106.3(11) . . ? C72B B69 B67 65.9(10) . . ? B65 B69 B62 57.9(8) . . ? B70 B69 B62 54.0(8) . . ? C72B B69 B62 104.3(10) . . ? B67 B69 B62 102.4(11) . . ? B62 B70 B63 61.6(9) . . ? B62 B70 C72B 116.9(10) . . ? B63 B70 C72B 115.0(12) . . ? B62 B70 B69 67.5(9) . . ? B63 B70 B69 117.7(11) . . ? C72B B70 B69 61.2(9) . . ? B62 B70 B71 112.1(12) . . ? B63 B70 B71 63.7(10) . . ? C72B B70 B71 58.8(8) . . ? B69 B70 B71 109.2(11) . . ? B64 B71 B68 66.0(11) . . ? B64 B71 C72B 114.7(10) . . ? B68 B71 C72B 62.2(10) . . ? B64 B71 B70 100.8(11) . . ? B68 B71 B70 105.7(10) . . ? C72B B71 B70 60.7(9) . . ? B64 B71 B63 55.7(9) . . ? B68 B71 B63 109.8(11) . . ? C72B B71 B63 110.6(12) . . ? B70 B71 B63 56.8(9) . . ? B71 C72B B70 60.5(9) . . ? B71 C72B B69 109.1(11) . . ? B70 C72B B69 59.4(9) . . ? B71 C72B B68 59.3(9) . . ? B70 C72B B68 103.5(11) . . ? B69 C72B B68 103.6(11) . . ? B71 C72B B67 102.0(10) . . ? B70 C72B B67 100.9(9) . . ? B69 C72B B67 58.4(8) . . ? B68 C72B B67 54.0(8) . . ? N8 Ag4A B49 108.5(4) . . ? N8 Ag4A B61 120.2(4) . . ? B49 Ag4A B61 123.8(5) . . ? N8 Ag4A B65 121.4(5) . . ? B49 Ag4A B65 128.1(5) . . ? B61 Ag4A B65 37.8(5) . . ? N14 Ag5A N10A 120.4(7) . . ? N14 Ag5A N11 117.4(5) . . ? N10A Ag5A N11 109.6(6) . . ? N14 Ag5A N13 105.9(5) . . ? N10A Ag5A N13 110.1(6) . . ? N11 Ag5A N13 88.3(4) . . ? B26 Ag6A B25 39.0(4) . . ? B26 Ag6A N15 126.9(4) . . ? B25 Ag6A N15 119.4(3) . . ? B26 Ag6A B37 121.5(5) . . ? B25 Ag6A B37 116.8(5) . . ? N15 Ag6A B37 111.2(5) . . ? C20 N10A Ag5A 157.8(17) . . ? N13 Ag5B N11 107.6(4) . . ? N13 Ag5B N10B 114.3(6) . . ? N11 Ag5B N10B 112.8(6) . . ? N13 Ag5B N14 101.2(5) . . ? N11 Ag5B N14 104.0(5) . . ? N10B Ag5B N14 115.7(6) . . ? N15 Ag6B B26 168.4(4) . . ? C20 N10B Ag5B 157.5(16) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 3.044 (0.75 A from Ag) _refine_diff_density_min -7.215 _refine_diff_density_rms 0.236 #===END data_c: complex 4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common silver(I) di(glutaronitrile) cobalt(III) bis(dicarbollide) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H68 Ag2 B36 Co2 N8' _chemical_formula_weight 1239.66 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' 'Co' 'Co' 0.3494 0.9721 '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 P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.9479(1) _cell_length_b 21.1986(2) _cell_length_c 18.9244(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.987(1) _cell_angle_gamma 90.00 _cell_volume 2780.55(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour yellow-orange _exptl_crystal_size_max 0.63 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1240 _exptl_absorpt_coefficient_mu 1.316 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4910 _exptl_absorpt_correction_T_max 0.8475 _exptl_absorpt_process_details ? _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 ? _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 37799 _diffrn_reflns_av_R_equivalents 0.0670 _diffrn_reflns_av_sigmaI/netI 0.0529 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.89 _diffrn_reflns_theta_max 27.49 _reflns_number_total 12207 _reflns_number_gt 11432 _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^)+(0.0637P)^2^+0.0933P] 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 noref _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 0.558(11) _refine_ls_number_reflns 12207 _refine_ls_number_parameters 686 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.1017 _refine_ls_wR_factor_gt 0.0917 _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_restrained_S_all 1.090 _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 0.77102(4) 0.447649(14) 0.765466(15) 0.03673(8) Uani 1 1 d . . . Co1 Co 0.21557(6) 0.238782(19) 0.22108(2) 0.02000(9) Uani 1 1 d . . . N1 N 0.5890(6) 0.42643(17) 0.65822(19) 0.0453(9) Uani 1 1 d . . . C1 C 0.4626(6) 0.44680(18) 0.62303(19) 0.0340(8) Uani 1 1 d . . . B1 B 0.1986(6) 0.2602(2) 0.4259(2) 0.0284(8) Uani 1 1 d . . . H1 H 0.1934 0.2659 0.4846 0.034 Uiso 1 1 calc R . . Ag2 Ag 0.25861(4) 0.308864(16) 0.745926(16) 0.03769(8) Uani 1 1 d . . . Co2 Co 0.28509(6) 0.011445(18) 0.72979(2) 0.01941(9) Uani 1 1 d . . . N2 N 0.0134(5) 0.50369(17) 0.72914(18) 0.0377(7) Uani 1 1 d . . . C2 C 0.3002(5) 0.47450(18) 0.58056(19) 0.0302(7) Uani 1 1 d . . . H2A H 0.1790 0.4543 0.5934 0.036 Uiso 1 1 calc R . . H2B H 0.3152 0.4658 0.5298 0.036 Uiso 1 1 calc R . . B2 B 0.3585(6) 0.2065(2) 0.3879(2) 0.0294(8) Uani 1 1 d . . . H2 H 0.4627 0.1770 0.4215 0.035 Uiso 1 1 calc R . . N3 N 0.5356(5) 0.50335(16) 0.82162(18) 0.0338(7) Uani 1 1 d . . . C3 C 0.2859(5) 0.54588(17) 0.59155(18) 0.0285(7) Uani 1 1 d . . . H3A H 0.3975 0.5664 0.5712 0.034 Uiso 1 1 calc R . . H3B H 0.1674 0.5615 0.5651 0.034 Uiso 1 1 calc R . . B3 B 0.1038(6) 0.1912(2) 0.3800(2) 0.0301(8) Uani 1 1 d . . . H3 H 0.0372 0.1517 0.4090 0.036 Uiso 1 1 calc R . . N4 N 0.2583(5) 0.37034(16) 0.84219(18) 0.0372(7) Uani 1 1 d . . . C4 C 0.2812(5) 0.56580(17) 0.66900(19) 0.0299(7) Uani 1 1 d . . . H4A H 0.4076 0.5566 0.6943 0.036 Uiso 1 1 calc R . . H4B H 0.2586 0.6118 0.6715 0.036 Uiso 1 1 calc R . . B4 B -0.0133(6) 0.2651(2) 0.3669(2) 0.0308(8) Uani 1 1 d . . . H4 H -0.1578 0.2748 0.3874 0.037 Uiso 1 1 calc R . . N5 N 0.4998(5) 0.26233(17) 0.69244(18) 0.0376(7) Uani 1 1 d . . . C5 C 0.1283(5) 0.53230(18) 0.70384(19) 0.0307(7) Uani 1 1 d . . . B5 B 0.1674(6) 0.32462(19) 0.3663(2) 0.0277(8) Uani 1 1 d . . . H5 H 0.1436 0.3739 0.3852 0.033 Uiso 1 1 calc R . . N6 N 1.0717(5) 0.34092(17) 0.64415(19) 0.0435(8) Uani 1 1 d . . . C6 C 0.4325(5) 0.52418(17) 0.86023(19) 0.0291(7) Uani 1 1 d . . . B6 B 0.3964(6) 0.2887(2) 0.3802(2) 0.0285(8) Uani 1 1 d . . . H6 H 0.5234 0.3134 0.4073 0.034 Uiso 1 1 calc R . . N7 N 0.0378(5) 0.23371(16) 0.78562(18) 0.0369(7) Uani 1 1 d . . . C7 C 0.3036(5) 0.55054(17) 0.91009(19) 0.0304(8) Uani 1 1 d . . . H7A H 0.2637 0.5932 0.8936 0.036 Uiso 1 1 calc R . . H7B H 0.3764 0.5554 0.9566 0.036 Uiso 1 1 calc R . . B7 B 0.2445(6) 0.17568(18) 0.3061(2) 0.0275(8) Uani 1 1 d . . . H7 H 0.2737 0.1263 0.2887 0.033 Uiso 1 1 calc R . . N8 N -0.2280(5) 0.36370(16) 0.8376(2) 0.0393(8) Uani 1 1 d . . . C8 C 0.1224(5) 0.51160(18) 0.92028(19) 0.0303(7) Uani 1 1 d . . . H8A H 0.0423 0.5107 0.8749 0.036 Uiso 1 1 calc R . . H8B H 0.0467 0.5329 0.9557 0.036 Uiso 1 1 calc R . . B8 B 0.0093(6) 0.21295(19) 0.2925(2) 0.0265(8) Uani 1 1 d . . . H8 H -0.1199 0.1886 0.2664 0.032 Uiso 1 1 calc R . . C9 C 0.1621(6) 0.44363(18) 0.94457(18) 0.0351(8) Uani 1 1 d . . . H9A H 0.2659 0.4438 0.9831 0.042 Uiso 1 1 calc R . . H9B H 0.0445 0.4263 0.9640 0.042 Uiso 1 1 calc R . . B9 B 0.0523(5) 0.29613(18) 0.2842(2) 0.0251(7) Uani 1 1 d . . . H9 H -0.0481 0.3275 0.2513 0.030 Uiso 1 1 calc R . . C10 C 0.2195(5) 0.40211(17) 0.8870(2) 0.0314(7) Uani 1 1 d . . . B10 B 0.2336(5) 0.21839(18) 0.0166(2) 0.0247(7) Uani 1 1 d . . . H10 H 0.2363 0.2123 -0.0421 0.030 Uiso 1 1 calc R . . C11 C 0.6084(5) 0.23780(18) 0.65988(19) 0.0316(7) Uani 1 1 d . . . B11 B 0.2658(5) 0.15337(18) 0.0765(2) 0.0246(7) Uani 1 1 d . . . H11 H 0.2927 0.1044 0.0572 0.030 Uiso 1 1 calc R . . C12 C 0.7531(5) 0.20821(17) 0.61835(19) 0.0299(7) Uani 1 1 d . . . H12A H 0.7202 0.1631 0.6115 0.036 Uiso 1 1 calc R . . H12B H 0.8803 0.2105 0.6453 0.036 Uiso 1 1 calc R . . B12 B 0.4454(5) 0.21286(19) 0.0745(2) 0.0284(8) Uani 1 1 d . . . H12 H 0.5910 0.2039 0.0547 0.034 Uiso 1 1 calc R . . C13 C 0.7687(5) 0.23899(17) 0.54589(18) 0.0297(7) Uani 1 1 d . . . H13A H 0.6496 0.2298 0.5159 0.036 Uiso 1 1 calc R . . H13B H 0.8780 0.2196 0.5229 0.036 Uiso 1 1 calc R . . B13 B 0.3311(6) 0.2865(2) 0.0607(2) 0.0280(8) Uani 1 1 d . . . H13 H 0.4005 0.3261 0.0327 0.034 Uiso 1 1 calc R . . C14 C 0.7986(5) 0.31082(19) 0.54887(18) 0.0315(7) Uani 1 1 d . . . H14A H 0.8301 0.3261 0.5016 0.038 Uiso 1 1 calc R . . H14B H 0.6770 0.3314 0.5608 0.038 Uiso 1 1 calc R . . B14 B 0.0787(6) 0.27326(18) 0.0545(2) 0.0270(8) Uani 1 1 d . . . H14 H -0.0193 0.3049 0.0211 0.032 Uiso 1 1 calc R . . C15 C 0.9536(6) 0.32883(17) 0.6014(2) 0.0335(8) Uani 1 1 d . . . B15 B 0.0364(5) 0.19072(18) 0.0631(2) 0.0255(7) Uani 1 1 d . . . H15 H -0.0901 0.1668 0.0346 0.031 Uiso 1 1 calc R . . C16 C -0.0683(5) 0.20739(18) 0.8178(2) 0.0333(8) Uani 1 1 d . . . B16 B 0.0051(5) 0.24175(18) 0.13679(19) 0.0226(7) Uani 1 1 d . . . H16 H -0.1415 0.2522 0.1550 0.027 Uiso 1 1 calc R . . C17 C -0.2045(5) 0.17339(18) 0.8595(2) 0.0375(9) Uani 1 1 d . . . H17A H -0.1371 0.1609 0.9051 0.045 Uiso 1 1 calc R . . H17B H -0.2444 0.1343 0.8339 0.045 Uiso 1 1 calc R . . B17 B 0.1226(5) 0.16602(18) 0.1501(2) 0.0242(7) Uani 1 1 d . . . H17 H 0.0544 0.1253 0.1766 0.029 Uiso 1 1 calc R . . C18 C -0.3848(5) 0.21054(17) 0.8746(2) 0.0308(7) Uani 1 1 d . . . H18A H -0.4685 0.1833 0.9020 0.037 Uiso 1 1 calc R . . H18B H -0.4567 0.2205 0.8290 0.037 Uiso 1 1 calc R . . B18 B 0.3779(5) 0.18115(18) 0.1575(2) 0.0239(7) Uani 1 1 d . . . H18 H 0.4819 0.1510 0.1904 0.029 Uiso 1 1 calc R . . C19 C -0.3475(6) 0.27196(19) 0.9155(2) 0.0371(9) Uani 1 1 d . . . H19A H -0.4683 0.2854 0.9359 0.045 Uiso 1 1 calc R . . H19B H -0.2503 0.2640 0.9553 0.045 Uiso 1 1 calc R . . B19 B 0.2752(5) 0.0384(2) 0.5256(2) 0.0283(8) Uani 1 1 d . . . H19 H 0.2741 0.0464 0.4671 0.034 Uiso 1 1 calc R . . C20 C -0.2787(5) 0.32359(17) 0.8717(2) 0.0317(8) Uani 1 1 d . . . B20 B 0.3622(6) -0.0328(2) 0.5664(2) 0.0286(8) Uani 1 1 d . . . H20 H 0.4164 -0.0730 0.5349 0.034 Uiso 1 1 calc R . . C21 C 0.4035(4) 0.23840(17) 0.30861(17) 0.0248(6) Uani 1 1 d . . . H21 H 0.5508 0.2303 0.2898 0.030 Uiso 1 1 calc R . . B21 B 0.4933(6) 0.0380(2) 0.5815(2) 0.0280(8) Uani 1 1 d . . . H21A H 0.6366 0.0453 0.5591 0.034 Uiso 1 1 calc R . . C22 C 0.2949(4) 0.30503(16) 0.29622(17) 0.0237(6) Uani 1 1 d . . . H22 H 0.3628 0.3450 0.2683 0.028 Uiso 1 1 calc R . . B22 B 0.3228(6) 0.10071(19) 0.5873(2) 0.0282(8) Uani 1 1 d . . . H22A H 0.3514 0.1498 0.5689 0.034 Uiso 1 1 calc R . . C23 C 0.3997(5) 0.26003(16) 0.14431(18) 0.0260(7) Uani 1 1 d . . . H23 H 0.5268 0.2850 0.1711 0.031 Uiso 1 1 calc R . . B23 B 0.0908(6) 0.0674(2) 0.5768(2) 0.0276(8) Uani 1 1 d . . . H23A H -0.0363 0.0940 0.5525 0.033 Uiso 1 1 calc R . . C24 C 0.1916(5) 0.29420(16) 0.13303(18) 0.0259(7) Uani 1 1 d . . . H24 H 0.1683 0.3437 0.1514 0.031 Uiso 1 1 calc R . . B24 B 0.1146(5) -0.0145(2) 0.5627(2) 0.0281(8) Uani 1 1 d . . . H24A H 0.0050 -0.0423 0.5295 0.034 Uiso 1 1 calc R . . C25 C 0.2370(5) -0.04080(16) 0.63980(16) 0.0234(6) Uani 1 1 d . . . H25 H 0.2027 -0.0900 0.6564 0.028 Uiso 1 1 calc R . . B25 B 0.1927(5) 0.08668(18) 0.66350(19) 0.0237(7) Uani 1 1 d . . . H25A H 0.1323 0.1265 0.6940 0.028 Uiso 1 1 calc R . . C26 C 0.0815(4) 0.01592(16) 0.64554(17) 0.0245(7) Uani 1 1 d . . . H26 H -0.0634 0.0073 0.6662 0.029 Uiso 1 1 calc R . . B26 B 0.4494(5) 0.06925(18) 0.6663(2) 0.0241(7) Uani 1 1 d . . . H26A H 0.5615 0.0978 0.6973 0.029 Uiso 1 1 calc R . . C27 C 0.1409(5) -0.04036(15) 0.80078(17) 0.0235(6) Uani 1 1 d . . . H27 H 0.0244 -0.0671 0.7698 0.028 Uiso 1 1 calc R . . B27 B 0.4703(5) -0.01446(19) 0.6533(2) 0.0257(7) Uani 1 1 d . . . H27A H 0.5960 -0.0424 0.6766 0.031 Uiso 1 1 calc R . . C28 C 0.1233(5) 0.03437(16) 0.81228(17) 0.0250(6) Uani 1 1 d . . . H28 H -0.0055 0.0612 0.7897 0.030 Uiso 1 1 calc R . . B28 B 0.3034(5) -0.01458(19) 0.9345(2) 0.0271(8) Uani 1 1 d . . . H28A H 0.3106 -0.0217 0.9933 0.033 Uiso 1 1 calc R . . B29 B 0.2457(6) -0.07698(19) 0.8733(2) 0.0261(8) Uani 1 1 d . . . H29 H 0.2114 -0.1259 0.8911 0.031 Uiso 1 1 calc R . . B30 B 0.0828(6) -0.0145(2) 0.8829(2) 0.0297(8) Uani 1 1 d . . . H30 H -0.0590 -0.0218 0.9065 0.036 Uiso 1 1 calc R . . B31 B 0.2155(6) 0.0562(2) 0.8942(2) 0.0300(8) Uani 1 1 d . . . H31 H 0.1600 0.0962 0.9258 0.036 Uiso 1 1 calc R . . B32 B 0.4654(5) 0.03767(19) 0.8936(2) 0.0257(7) Uani 1 1 d . . . H32 H 0.5778 0.0651 0.9259 0.031 Uiso 1 1 calc R . . B33 B 0.4827(5) -0.04564(19) 0.88068(19) 0.0253(7) Uani 1 1 d . . . H33 H 0.6069 -0.0740 0.9045 0.030 Uiso 1 1 calc R . . B34 B 0.3719(5) -0.06357(17) 0.79528(19) 0.0238(7) Uani 1 1 d . . . H34 H 0.4201 -0.1046 0.7637 0.029 Uiso 1 1 calc R . . B35 B 0.5147(5) 0.00713(19) 0.80817(19) 0.0248(7) Uani 1 1 d . . . H35 H 0.6599 0.0135 0.7869 0.030 Uiso 1 1 calc R . . B36 B 0.3444(6) 0.07091(19) 0.8162(2) 0.0271(8) Uani 1 1 d . . . H36 H 0.3738 0.1204 0.7992 0.033 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 Ag1 0.03348(15) 0.04393(18) 0.03336(14) 0.00565(13) 0.00653(11) -0.00088(11) Co1 0.0178(2) 0.0207(2) 0.0217(2) -0.00080(16) 0.00228(15) 0.00042(15) N1 0.056(2) 0.0413(19) 0.0374(19) -0.0073(15) -0.0053(17) 0.0111(16) C1 0.042(2) 0.0298(18) 0.0298(17) -0.0071(16) 0.0006(15) 0.0004(16) B1 0.0281(19) 0.035(2) 0.0220(18) -0.0010(15) 0.0024(15) 0.0029(15) Ag2 0.03590(15) 0.04451(18) 0.03345(15) -0.00613(12) 0.00803(11) 0.00007(12) Co2 0.0194(2) 0.0207(2) 0.01812(19) -0.00012(16) 0.00117(15) -0.00115(15) N2 0.0357(17) 0.0455(19) 0.0330(17) -0.0016(15) 0.0100(14) -0.0024(14) C2 0.0328(18) 0.0341(19) 0.0234(16) -0.0034(14) 0.0000(14) -0.0024(15) B2 0.031(2) 0.030(2) 0.0266(19) -0.0003(15) -0.0058(15) 0.0046(15) N3 0.0348(16) 0.0322(16) 0.0350(17) -0.0003(14) 0.0068(14) 0.0014(13) C3 0.0300(18) 0.0323(19) 0.0237(16) 0.0040(14) 0.0057(13) 0.0035(14) B3 0.032(2) 0.033(2) 0.0243(19) 0.0035(16) -0.0017(16) -0.0070(16) N4 0.0351(17) 0.0388(18) 0.0377(18) -0.0067(15) 0.0028(14) -0.0033(14) C4 0.0330(18) 0.0257(17) 0.0313(18) -0.0010(14) 0.0053(14) -0.0010(14) B4 0.0233(19) 0.045(2) 0.0244(19) 0.0029(17) 0.0049(15) 0.0003(16) N5 0.0368(18) 0.0422(19) 0.0347(17) -0.0024(14) 0.0095(14) 0.0021(14) C5 0.0306(18) 0.0364(19) 0.0254(16) -0.0039(15) 0.0039(14) 0.0053(15) B5 0.0261(19) 0.028(2) 0.0292(19) -0.0027(15) 0.0057(15) 0.0019(14) N6 0.049(2) 0.0389(19) 0.0409(19) 0.0049(15) -0.0059(16) -0.0100(16) C6 0.0297(17) 0.0276(18) 0.0298(17) 0.0004(14) 0.0020(14) -0.0056(14) B6 0.0241(18) 0.034(2) 0.0276(19) -0.0100(16) 0.0027(15) 0.0002(15) N7 0.0392(17) 0.0355(17) 0.0378(18) -0.0019(14) 0.0141(14) -0.0002(14) C7 0.0308(18) 0.0308(18) 0.0301(18) -0.0084(14) 0.0060(14) -0.0015(14) B7 0.030(2) 0.0250(19) 0.0267(19) 0.0034(15) -0.0021(15) -0.0011(14) N8 0.0325(17) 0.0325(18) 0.053(2) 0.0068(15) 0.0045(15) 0.0025(13) C8 0.0306(17) 0.0355(19) 0.0253(16) -0.0034(14) 0.0060(13) 0.0045(15) B8 0.0262(18) 0.0309(19) 0.0225(18) 0.0030(15) 0.0022(14) -0.0020(15) C9 0.050(2) 0.032(2) 0.0241(16) 0.0002(16) 0.0071(15) -0.0015(17) B9 0.0250(18) 0.0259(19) 0.0249(18) 0.0005(14) 0.0048(14) 0.0053(13) C10 0.0286(18) 0.0315(19) 0.0336(19) 0.0014(15) -0.0001(14) -0.0002(14) B10 0.0273(18) 0.0234(18) 0.0238(18) -0.0005(14) 0.0055(14) 0.0004(14) C11 0.0363(19) 0.0314(18) 0.0275(17) 0.0007(15) 0.0050(15) -0.0070(15) B11 0.0253(18) 0.0222(18) 0.0260(19) -0.0036(14) -0.0010(14) 0.0007(14) C12 0.0312(18) 0.0279(17) 0.0313(18) -0.0008(14) 0.0067(14) -0.0003(14) B12 0.0228(17) 0.032(2) 0.030(2) -0.0076(16) 0.0030(15) 0.0017(15) C13 0.0318(18) 0.0347(18) 0.0231(15) -0.0037(14) 0.0051(13) -0.0013(15) B13 0.030(2) 0.0278(19) 0.0267(19) -0.0035(15) 0.0092(15) -0.0044(15) C14 0.0339(18) 0.0337(19) 0.0264(16) 0.0029(16) -0.0003(13) 0.0010(16) B14 0.033(2) 0.0244(19) 0.0237(18) 0.0005(14) 0.0048(15) 0.0016(14) C15 0.038(2) 0.0289(18) 0.0339(19) 0.0047(15) 0.0037(16) -0.0034(14) B15 0.0239(17) 0.0245(18) 0.0275(19) 0.0015(15) -0.0013(14) 0.0006(14) C16 0.0340(19) 0.0320(19) 0.0344(19) -0.0066(15) 0.0066(16) 0.0033(15) B16 0.0189(16) 0.0247(18) 0.0244(17) -0.0008(15) 0.0015(13) 0.0014(13) C17 0.0339(19) 0.033(2) 0.047(2) 0.0065(17) 0.0135(17) 0.0038(15) B17 0.0244(17) 0.0243(18) 0.0236(18) -0.0047(14) -0.0006(14) -0.0034(14) C18 0.0278(17) 0.0317(18) 0.0334(19) 0.0014(15) 0.0065(14) -0.0036(14) B18 0.0205(17) 0.0244(18) 0.0267(18) -0.0047(14) 0.0006(14) 0.0035(13) C19 0.045(2) 0.037(2) 0.0311(19) -0.0006(16) 0.0116(17) -0.0057(17) B19 0.0259(19) 0.039(2) 0.0199(17) 0.0010(16) 0.0011(14) -0.0078(15) C20 0.0270(17) 0.0300(19) 0.0383(19) -0.0027(15) 0.0031(14) 0.0011(14) B20 0.0302(19) 0.032(2) 0.0234(18) -0.0027(15) 0.0042(15) -0.0016(15) C21 0.0214(15) 0.0267(16) 0.0262(16) -0.0053(13) 0.0005(12) 0.0039(13) B21 0.0269(18) 0.036(2) 0.0215(17) 0.0017(16) 0.0044(14) -0.0026(15) C22 0.0219(15) 0.0234(16) 0.0265(15) -0.0055(13) 0.0051(12) -0.0008(12) B22 0.0315(19) 0.027(2) 0.0259(19) 0.0024(15) -0.0015(15) -0.0039(15) C23 0.0230(16) 0.0285(17) 0.0270(16) -0.0075(13) 0.0052(13) -0.0047(13) B23 0.0274(19) 0.033(2) 0.0217(18) 0.0014(15) -0.0004(14) 0.0015(15) C24 0.0293(17) 0.0235(17) 0.0255(16) 0.0010(13) 0.0059(13) 0.0005(13) B24 0.0275(18) 0.035(2) 0.0212(18) -0.0015(15) -0.0021(14) -0.0092(16) C25 0.0255(16) 0.0271(17) 0.0177(14) -0.0026(12) 0.0025(12) -0.0037(12) B25 0.0291(18) 0.0207(18) 0.0212(17) 0.0017(14) 0.0004(14) 0.0032(14) C26 0.0201(15) 0.0309(18) 0.0226(15) -0.0019(13) 0.0019(12) -0.0003(13) B26 0.0258(18) 0.0256(18) 0.0208(17) 0.0029(14) 0.0012(14) -0.0051(14) C27 0.0223(15) 0.0252(16) 0.0232(15) -0.0009(13) 0.0024(12) -0.0031(12) B27 0.0226(17) 0.0286(19) 0.0262(18) -0.0012(15) 0.0042(14) 0.0003(14) C28 0.0262(16) 0.0282(16) 0.0206(15) -0.0020(13) 0.0010(12) 0.0032(13) B28 0.0263(18) 0.035(2) 0.0205(17) 0.0024(15) 0.0022(14) -0.0013(15) B29 0.0297(19) 0.0256(18) 0.0228(18) 0.0037(14) 0.0006(14) -0.0029(14) B30 0.0282(19) 0.042(2) 0.0190(17) -0.0009(16) 0.0039(14) -0.0004(17) B31 0.032(2) 0.035(2) 0.0224(18) -0.0048(15) -0.0016(15) 0.0010(16) B32 0.0255(18) 0.0289(19) 0.0220(17) 0.0012(15) -0.0037(14) -0.0038(15) B33 0.0206(17) 0.0293(19) 0.0259(17) 0.0057(16) 0.0000(13) 0.0012(14) B34 0.0252(17) 0.0226(18) 0.0238(17) 0.0052(13) 0.0037(13) 0.0000(13) B35 0.0212(17) 0.0320(19) 0.0211(17) 0.0062(15) 0.0002(13) -0.0033(14) B36 0.034(2) 0.0239(18) 0.0227(18) -0.0036(14) -0.0048(15) 0.0005(15) _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 2.209(3) 1_655 ? Ag1 N8 2.243(3) 1_655 ? Ag1 N3 2.332(3) . ? Ag1 N1 2.359(4) . ? Co1 C24 2.036(3) . ? Co1 C21 2.037(3) . ? Co1 C22 2.047(3) . ? Co1 C23 2.051(3) . ? Co1 B16 2.088(4) . ? Co1 B7 2.092(4) . ? Co1 B9 2.093(4) . ? Co1 B18 2.098(4) . ? Co1 B8 2.110(4) . ? Co1 B17 2.117(4) . ? N1 C1 1.149(5) . ? C1 C2 1.462(5) . ? B1 B5 1.775(6) . ? B1 B2 1.778(6) . ? B1 B6 1.780(6) . ? B1 B4 1.788(6) . ? B1 B3 1.803(6) . ? Ag2 N4 2.240(3) . ? Ag2 N5 2.245(3) . ? Ag2 N6 2.347(4) 1_455 ? Ag2 N7 2.370(3) . ? Co2 C25 2.039(3) . ? Co2 C28 2.045(3) . ? Co2 C27 2.050(3) . ? Co2 C26 2.058(3) . ? Co2 B27 2.076(4) . ? Co2 B34 2.080(3) . ? Co2 B36 2.083(4) . ? Co2 B25 2.102(4) . ? Co2 B35 2.104(4) . ? Co2 B26 2.107(4) . ? N2 C5 1.135(5) . ? N2 Ag1 2.209(3) 1_455 ? C2 C3 1.532(5) . ? B2 C21 1.695(5) . ? B2 B6 1.769(6) . ? B2 B3 1.795(6) . ? B2 B7 1.811(6) . ? N3 C6 1.147(5) . ? C3 C4 1.528(5) . ? B3 B4 1.774(6) . ? B3 B7 1.791(6) . ? B3 B8 1.797(6) . ? N4 C10 1.130(5) . ? C4 C5 1.471(5) . ? B4 B5 1.781(6) . ? B4 B9 1.786(5) . ? B4 B8 1.806(6) . ? N5 C11 1.133(5) . ? B5 C22 1.696(5) . ? B5 B6 1.767(5) . ? B5 B9 1.801(6) . ? N6 C15 1.140(5) . ? N6 Ag2 2.347(4) 1_655 ? C6 C7 1.457(5) . ? B6 C21 1.727(5) . ? B6 C22 1.728(5) . ? N7 C16 1.135(5) . ? C7 C8 1.529(5) . ? B7 C21 1.728(5) . ? B7 B8 1.817(5) . ? N8 C20 1.138(5) . ? N8 Ag1 2.243(3) 1_455 ? C8 C9 1.532(5) . ? B8 B9 1.797(6) . ? C9 C10 1.478(5) . ? B9 C22 1.695(5) . ? B10 B14 1.769(5) . ? B10 B12 1.776(5) . ? B10 B15 1.778(5) . ? B10 B13 1.778(5) . ? B10 B11 1.788(5) . ? C11 C12 1.460(5) . ? B11 B18 1.772(5) . ? B11 B12 1.776(6) . ? B11 B15 1.782(5) . ? B11 B17 1.787(5) . ? C12 C13 1.529(5) . ? B12 C23 1.704(5) . ? B12 B13 1.763(6) . ? B12 B18 1.800(6) . ? C13 C14 1.537(5) . ? B13 C23 1.715(5) . ? B13 C24 1.739(5) . ? B13 B14 1.772(6) . ? C14 C15 1.465(5) . ? B14 C24 1.691(5) . ? B14 B15 1.784(5) . ? B14 B16 1.801(5) . ? B15 B16 1.790(5) . ? B15 B17 1.791(5) . ? C16 C17 1.463(5) . ? B16 C24 1.712(5) . ? B16 B17 1.811(5) . ? C17 C18 1.524(5) . ? B17 B18 1.799(5) . ? C18 C19 1.527(5) . ? B18 C23 1.699(5) . ? C19 C20 1.473(5) . ? B19 B24 1.762(5) . ? B19 B23 1.769(5) . ? B19 B22 1.778(6) . ? B19 B20 1.783(6) . ? B19 B21 1.787(5) . ? B20 C25 1.698(5) . ? B20 B24 1.760(6) . ? B20 B21 1.768(6) . ? B20 B27 1.803(5) . ? C21 C22 1.611(5) . ? B21 B27 1.772(6) . ? B21 B26 1.782(5) . ? B21 B22 1.789(6) . ? B22 B23 1.759(5) . ? B22 B25 1.780(5) . ? B22 B26 1.809(5) . ? C23 C24 1.618(5) . ? B23 C26 1.701(5) . ? B23 B24 1.765(6) . ? B23 B25 1.788(5) . ? B24 C26 1.726(5) . ? B24 C25 1.730(5) . ? C25 C26 1.625(5) . ? C25 B27 1.717(5) . ? B25 C26 1.711(5) . ? B25 B26 1.818(5) . ? B26 B27 1.799(6) . ? C27 C28 1.605(5) . ? C27 B34 1.689(5) . ? C27 B29 1.697(5) . ? C27 B30 1.723(5) . ? C28 B31 1.700(5) . ? C28 B36 1.717(5) . ? C28 B30 1.731(5) . ? B28 B30 1.759(5) . ? B28 B31 1.773(6) . ? B28 B29 1.785(6) . ? B28 B33 1.788(5) . ? B28 B32 1.792(6) . ? B29 B30 1.759(6) . ? B29 B33 1.772(5) . ? B29 B34 1.792(5) . ? B30 B31 1.766(6) . ? B31 B32 1.781(6) . ? B31 B36 1.806(6) . ? B32 B36 1.783(5) . ? B32 B33 1.788(6) . ? B32 B35 1.797(5) . ? B33 B34 1.782(5) . ? B33 B35 1.796(5) . ? B34 B35 1.805(5) . ? B35 B36 1.810(6) . ? 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 N8 130.25(12) 1_655 1_655 ? N2 Ag1 N3 116.31(13) 1_655 . ? N8 Ag1 N3 95.56(12) 1_655 . ? N2 Ag1 N1 102.09(13) 1_655 . ? N8 Ag1 N1 110.56(13) 1_655 . ? N3 Ag1 N1 97.92(12) . . ? C24 Co1 C21 132.78(14) . . ? C24 Co1 C22 100.10(14) . . ? C21 Co1 C22 46.47(13) . . ? C24 Co1 C23 46.63(14) . . ? C21 Co1 C23 100.41(13) . . ? C22 Co1 C23 100.98(13) . . ? C24 Co1 B16 49.03(14) . . ? C21 Co1 B16 175.20(13) . . ? C22 Co1 B16 130.57(14) . . ? C23 Co1 B16 83.70(14) . . ? C24 Co1 B7 175.35(15) . . ? C21 Co1 B7 49.45(15) . . ? C22 Co1 B7 84.11(14) . . ? C23 Co1 B7 130.86(15) . . ? B16 Co1 B7 129.17(15) . . ? C24 Co1 B9 96.62(14) . . ? C21 Co1 B9 83.13(14) . . ? C22 Co1 B9 48.34(13) . . ? C23 Co1 B9 131.77(14) . . ? B16 Co1 B9 92.30(15) . . ? B7 Co1 B9 87.65(15) . . ? C24 Co1 B18 83.32(14) . . ? C21 Co1 B18 97.12(14) . . ? C22 Co1 B18 131.94(13) . . ? C23 Co1 B18 48.33(15) . . ? B16 Co1 B18 87.46(14) . . ? B7 Co1 B18 92.41(16) . . ? B9 Co1 B18 179.72(16) . . ? C24 Co1 B8 130.80(14) . . ? C21 Co1 B8 84.47(14) . . ? C22 Co1 B8 83.97(14) . . ? C23 Co1 B8 174.64(15) . . ? B16 Co1 B8 91.52(14) . . ? B7 Co1 B8 51.25(15) . . ? B9 Co1 B8 50.63(15) . . ? B18 Co1 B8 129.24(15) . . ? C24 Co1 B17 84.09(15) . . ? C21 Co1 B17 131.56(15) . . ? C22 Co1 B17 175.21(15) . . ? C23 Co1 B17 83.58(14) . . ? B16 Co1 B17 51.00(15) . . ? B7 Co1 B17 91.78(15) . . ? B9 Co1 B17 129.20(15) . . ? B18 Co1 B17 50.53(14) . . ? B8 Co1 B17 91.53(15) . . ? C1 N1 Ag1 140.3(3) . . ? N1 C1 C2 177.7(4) . . ? B5 B1 B2 106.7(3) . . ? B5 B1 B6 59.6(2) . . ? B2 B1 B6 59.7(2) . . ? B5 B1 B4 60.0(2) . . ? B2 B1 B4 107.2(3) . . ? B6 B1 B4 107.9(3) . . ? B5 B1 B3 107.0(3) . . ? B2 B1 B3 60.2(2) . . ? B6 B1 B3 108.0(3) . . ? B4 B1 B3 59.2(2) . . ? N4 Ag2 N5 131.69(13) . . ? N4 Ag2 N6 117.85(13) . 1_455 ? N5 Ag2 N6 98.33(13) . 1_455 ? N4 Ag2 N7 95.52(12) . . ? N5 Ag2 N7 111.56(12) . . ? N6 Ag2 N7 96.97(12) 1_455 . ? C25 Co2 C28 134.41(13) . . ? C25 Co2 C27 101.37(13) . . ? C28 Co2 C27 46.15(13) . . ? C25 Co2 C26 46.72(13) . . ? C28 Co2 C26 101.30(13) . . ? C27 Co2 C26 101.04(13) . . ? C25 Co2 B27 49.30(14) . . ? C28 Co2 B27 174.44(14) . . ? C27 Co2 B27 132.06(14) . . ? C26 Co2 B27 84.15(14) . . ? C25 Co2 B34 96.10(14) . . ? C28 Co2 B34 83.03(14) . . ? C27 Co2 B34 48.27(13) . . ? C26 Co2 B34 130.69(15) . . ? B27 Co2 B34 92.58(15) . . ? C25 Co2 B36 174.97(15) . . ? C28 Co2 B36 49.15(15) . . ? C27 Co2 B36 83.60(15) . . ? C26 Co2 B36 131.90(15) . . ? B27 Co2 B36 127.52(16) . . ? B34 Co2 B36 87.79(15) . . ? C25 Co2 B25 83.58(14) . . ? C28 Co2 B25 96.56(14) . . ? C27 Co2 B25 130.91(14) . . ? C26 Co2 B25 48.54(14) . . ? B27 Co2 B25 87.88(15) . . ? B34 Co2 B25 179.06(15) . . ? B36 Co2 B25 92.58(16) . . ? C25 Co2 B35 129.60(14) . . ? C28 Co2 B35 84.38(14) . . ? C27 Co2 B35 84.02(13) . . ? C26 Co2 B35 174.10(14) . . ? B27 Co2 B35 90.21(15) . . ? B34 Co2 B35 51.12(15) . . ? B36 Co2 B35 51.23(16) . . ? B25 Co2 B35 129.72(15) . . ? C25 Co2 B26 84.47(14) . . ? C28 Co2 B26 130.21(15) . . ? C27 Co2 B26 173.84(14) . . ? C26 Co2 B26 84.38(14) . . ? B27 Co2 B26 50.93(16) . . ? B34 Co2 B26 129.67(15) . . ? B36 Co2 B26 90.59(16) . . ? B25 Co2 B26 51.20(15) . . ? B35 Co2 B26 90.73(14) . . ? C5 N2 Ag1 173.0(3) . 1_455 ? C1 C2 C3 112.2(3) . . ? C21 B2 B6 59.7(2) . . ? C21 B2 B1 105.2(3) . . ? B6 B2 B1 60.2(2) . . ? C21 B2 B3 103.8(3) . . ? B6 B2 B3 108.8(3) . . ? B1 B2 B3 60.6(2) . . ? C21 B2 B7 58.9(2) . . ? B6 B2 B7 110.0(3) . . ? B1 B2 B7 109.2(3) . . ? B3 B2 B7 59.5(2) . . ? C6 N3 Ag1 167.0(3) . . ? C4 C3 C2 114.2(3) . . ? B4 B3 B7 108.9(3) . . ? B4 B3 B2 107.0(3) . . ? B7 B3 B2 60.7(2) . . ? B4 B3 B8 60.7(2) . . ? B7 B3 B8 60.9(2) . . ? B2 B3 B8 109.0(3) . . ? B4 B3 B1 60.0(2) . . ? B7 B3 B1 109.0(3) . . ? B2 B3 B1 59.2(2) . . ? B8 B3 B1 109.5(3) . . ? C10 N4 Ag2 166.1(3) . . ? C5 C4 C3 111.1(3) . . ? B3 B4 B5 108.0(3) . . ? B3 B4 B9 107.7(3) . . ? B5 B4 B9 60.7(2) . . ? B3 B4 B1 60.8(2) . . ? B5 B4 B1 59.6(2) . . ? B9 B4 B1 108.6(3) . . ? B3 B4 B8 60.3(2) . . ? B5 B4 B8 109.2(3) . . ? B9 B4 B8 60.0(2) . . ? B1 B4 B8 109.8(3) . . ? C11 N5 Ag2 173.1(3) . . ? N2 C5 C4 176.5(4) . . ? C22 B5 B6 59.8(2) . . ? C22 B5 B1 105.2(3) . . ? B6 B5 B1 60.3(2) . . ? C22 B5 B4 103.8(3) . . ? B6 B5 B4 108.8(3) . . ? B1 B5 B4 60.4(2) . . ? C22 B5 B9 57.9(2) . . ? B6 B5 B9 109.0(3) . . ? B1 B5 B9 108.5(3) . . ? B4 B5 B9 59.8(2) . . ? C15 N6 Ag2 147.8(3) . 1_655 ? N3 C6 C7 179.2(4) . . ? C21 B6 C22 55.6(2) . . ? C21 B6 B5 103.0(3) . . ? C22 B6 B5 58.1(2) . . ? C21 B6 B2 58.0(2) . . ? C22 B6 B2 102.7(3) . . ? B5 B6 B2 107.4(3) . . ? C21 B6 B1 103.8(3) . . ? C22 B6 B1 103.6(3) . . ? B5 B6 B1 60.0(2) . . ? B2 B6 B1 60.1(2) . . ? C16 N7 Ag2 163.7(3) . . ? C6 C7 C8 115.0(3) . . ? C21 B7 B3 102.7(3) . . ? C21 B7 B2 57.2(2) . . ? B3 B7 B2 59.8(2) . . ? C21 B7 B8 103.7(3) . . ? B3 B7 B8 59.8(2) . . ? B2 B7 B8 107.5(3) . . ? C21 B7 Co1 63.62(17) . . ? B3 B7 Co1 117.0(2) . . ? B2 B7 Co1 116.1(2) . . ? B8 B7 Co1 64.89(17) . . ? C20 N8 Ag1 161.8(3) . 1_455 ? C7 C8 C9 114.4(3) . . ? B9 B8 B3 106.2(3) . . ? B9 B8 B4 59.4(2) . . ? B3 B8 B4 59.0(2) . . ? B9 B8 B7 106.6(3) . . ? B3 B8 B7 59.4(2) . . ? B4 B8 B7 106.4(3) . . ? B9 B8 Co1 64.20(17) . . ? B3 B8 Co1 115.8(2) . . ? B4 B8 Co1 116.1(2) . . ? B7 B8 Co1 63.86(17) . . ? C10 C9 C8 113.0(3) . . ? C22 B9 B4 103.6(3) . . ? C22 B9 B8 105.5(3) . . ? B4 B9 B8 60.5(2) . . ? C22 B9 B5 58.0(2) . . ? B4 B9 B5 59.5(2) . . ? B8 B9 B5 108.7(3) . . ? C22 B9 Co1 64.41(16) . . ? B4 B9 Co1 117.9(2) . . ? B8 B9 Co1 65.17(17) . . ? B5 B9 Co1 117.5(2) . . ? N4 C10 C9 178.1(4) . . ? B14 B10 B12 107.1(3) . . ? B14 B10 B15 60.4(2) . . ? B12 B10 B15 107.9(3) . . ? B14 B10 B13 59.9(2) . . ? B12 B10 B13 59.5(2) . . ? B15 B10 B13 108.5(3) . . ? B14 B10 B11 107.6(3) . . ? B12 B10 B11 59.8(2) . . ? B15 B10 B11 60.0(2) . . ? B13 B10 B11 107.6(3) . . ? N5 C11 C12 177.9(4) . . ? B18 B11 B12 61.0(2) . . ? B18 B11 B15 108.1(3) . . ? B12 B11 B15 107.7(3) . . ? B18 B11 B17 60.7(2) . . ? B12 B11 B17 109.8(3) . . ? B15 B11 B17 60.2(2) . . ? B18 B11 B10 108.7(3) . . ? B12 B11 B10 59.8(2) . . ? B15 B11 B10 59.7(2) . . ? B17 B11 B10 109.0(3) . . ? C11 C12 C13 113.2(3) . . ? C23 B12 B13 59.3(2) . . ? C23 B12 B11 103.4(3) . . ? B13 B12 B11 108.8(3) . . ? C23 B12 B10 104.4(3) . . ? B13 B12 B10 60.3(2) . . ? B11 B12 B10 60.4(2) . . ? C23 B12 B18 57.9(2) . . ? B13 B12 B18 108.6(3) . . ? B11 B12 B18 59.4(2) . . ? B10 B12 B18 108.0(3) . . ? C12 C13 C14 114.1(3) . . ? C23 B13 C24 55.9(2) . . ? C23 B13 B12 58.6(2) . . ? C24 B13 B12 103.6(3) . . ? C23 B13 B14 102.7(3) . . ? C24 B13 B14 57.6(2) . . ? B12 B13 B14 107.6(3) . . ? C23 B13 B10 103.8(3) . . ? C24 B13 B10 103.3(3) . . ? B12 B13 B10 60.2(2) . . ? B14 B13 B10 59.8(2) . . ? C15 C14 C13 112.0(3) . . ? C24 B14 B10 105.7(3) . . ? C24 B14 B13 60.2(2) . . ? B10 B14 B13 60.3(2) . . ? C24 B14 B15 104.3(3) . . ? B10 B14 B15 60.1(2) . . ? B13 B14 B15 108.6(3) . . ? C24 B14 B16 58.6(2) . . ? B10 B14 B16 108.9(3) . . ? B13 B14 B16 109.9(3) . . ? B15 B14 B16 59.9(2) . . ? N6 C15 C14 177.1(4) . . ? B10 B15 B11 60.3(2) . . ? B10 B15 B14 59.6(2) . . ? B11 B15 B14 107.3(3) . . ? B10 B15 B16 109.0(3) . . ? B11 B15 B16 108.3(3) . . ? B14 B15 B16 60.5(2) . . ? B10 B15 B17 109.3(3) . . ? B11 B15 B17 60.0(2) . . ? B14 B15 B17 108.9(3) . . ? B16 B15 B17 60.7(2) . . ? N7 C16 C17 179.7(5) . . ? C24 B16 B15 103.1(3) . . ? C24 B16 B14 57.5(2) . . ? B15 B16 B14 59.6(2) . . ? C24 B16 B17 104.3(2) . . ? B15 B16 B17 59.6(2) . . ? B14 B16 B17 107.3(3) . . ? C24 B16 Co1 63.89(16) . . ? B15 B16 Co1 117.4(2) . . ? B14 B16 Co1 116.5(2) . . ? B17 B16 Co1 65.31(16) . . ? C16 C17 C18 114.7(3) . . ? B11 B17 B15 59.8(2) . . ? B11 B17 B18 59.2(2) . . ? B15 B17 B18 106.6(3) . . ? B11 B17 B16 107.1(3) . . ? B15 B17 B16 59.6(2) . . ? B18 B17 B16 106.6(3) . . ? B11 B17 Co1 116.2(2) . . ? B15 B17 Co1 116.0(2) . . ? B18 B17 Co1 64.18(16) . . ? B16 B17 Co1 63.69(17) . . ? C17 C18 C19 115.0(3) . . ? C23 B18 B11 103.8(3) . . ? C23 B18 B17 105.1(3) . . ? B11 B18 B17 60.1(2) . . ? C23 B18 B12 58.2(2) . . ? B11 B18 B12 59.6(2) . . ? B17 B18 B12 108.3(3) . . ? C23 B18 Co1 64.41(17) . . ? B11 B18 Co1 117.9(2) . . ? B17 B18 Co1 65.29(17) . . ? B12 B18 Co1 117.8(2) . . ? C20 C19 C18 113.5(3) . . ? B24 B19 B23 60.0(2) . . ? B24 B19 B22 107.8(3) . . ? B23 B19 B22 59.4(2) . . ? B24 B19 B20 59.6(2) . . ? B23 B19 B20 107.0(3) . . ? B22 B19 B20 107.6(3) . . ? B24 B19 B21 107.2(3) . . ? B23 B19 B21 107.1(3) . . ? B22 B19 B21 60.2(2) . . ? B20 B19 B21 59.4(2) . . ? N8 C20 C19 179.1(4) . . ? C25 B20 B24 60.0(2) . . ? C25 B20 B21 103.9(3) . . ? B24 B20 B21 108.1(3) . . ? C25 B20 B19 105.1(3) . . ? B24 B20 B19 59.6(2) . . ? B21 B20 B19 60.4(2) . . ? C25 B20 B27 58.6(2) . . ? B24 B20 B27 109.5(3) . . ? B21 B20 B27 59.5(2) . . ? B19 B20 B27 108.7(3) . . ? C22 C21 B2 111.4(3) . . ? C22 C21 B6 62.2(2) . . ? B2 C21 B6 62.3(2) . . ? C22 C21 B7 112.2(2) . . ? B2 C21 B7 63.9(2) . . ? B6 C21 B7 116.3(3) . . ? C22 C21 Co1 67.09(16) . . ? B2 C21 Co1 125.1(2) . . ? B6 C21 Co1 125.7(2) . . ? B7 C21 Co1 66.92(17) . . ? B20 B21 B27 61.2(2) . . ? B20 B21 B26 110.0(3) . . ? B27 B21 B26 60.8(2) . . ? B20 B21 B19 60.2(2) . . ? B27 B21 B19 109.8(3) . . ? B26 B21 B19 109.9(3) . . ? B20 B21 B22 107.7(3) . . ? B27 B21 B22 108.9(3) . . ? B26 B21 B22 60.9(2) . . ? B19 B21 B22 59.6(2) . . ? C21 C22 B9 111.9(3) . . ? C21 C22 B5 111.5(3) . . ? B9 C22 B5 64.1(2) . . ? C21 C22 B6 62.2(2) . . ? B9 C22 B6 116.1(3) . . ? B5 C22 B6 62.1(2) . . ? C21 C22 Co1 66.44(16) . . ? B9 C22 Co1 67.25(17) . . ? B5 C22 Co1 125.5(2) . . ? B6 C22 Co1 125.0(2) . . ? B23 B22 B19 60.0(2) . . ? B23 B22 B25 60.7(2) . . ? B19 B22 B25 109.0(3) . . ? B23 B22 B21 107.4(3) . . ? B19 B22 B21 60.1(2) . . ? B25 B22 B21 107.5(3) . . ? B23 B22 B26 109.5(3) . . ? B19 B22 B26 109.1(3) . . ? B25 B22 B26 60.9(2) . . ? B21 B22 B26 59.4(2) . . ? C24 C23 B18 111.9(3) . . ? C24 C23 B12 111.9(3) . . ? B18 C23 B12 63.9(2) . . ? C24 C23 B13 62.8(2) . . ? B18 C23 B13 115.9(3) . . ? B12 C23 B13 62.1(2) . . ? C24 C23 Co1 66.19(17) . . ? B18 C23 Co1 67.26(18) . . ? B12 C23 Co1 125.4(2) . . ? B13 C23 Co1 125.4(2) . . ? C26 B23 B22 104.8(3) . . ? C26 B23 B24 59.7(2) . . ? B22 B23 B24 108.5(3) . . ? C26 B23 B19 105.3(3) . . ? B22 B23 B19 60.5(2) . . ? B24 B23 B19 59.8(2) . . ? C26 B23 B25 58.6(2) . . ? B22 B23 B25 60.2(2) . . ? B24 B23 B25 109.2(3) . . ? B19 B23 B25 109.1(3) . . ? C23 C24 B14 110.7(3) . . ? C23 C24 B16 112.1(3) . . ? B14 C24 B16 63.9(2) . . ? C23 C24 B13 61.3(2) . . ? B14 C24 B13 62.2(2) . . ? B16 C24 B13 115.9(3) . . ? C23 C24 Co1 67.18(17) . . ? B14 C24 Co1 125.1(2) . . ? B16 C24 Co1 67.08(17) . . ? B13 C24 Co1 124.9(2) . . ? C26 B24 C25 56.09(19) . . ? C26 B24 B20 103.7(3) . . ? C25 B24 B20 58.2(2) . . ? C26 B24 B19 104.6(3) . . ? C25 B24 B19 104.7(2) . . ? B20 B24 B19 60.8(2) . . ? C26 B24 B23 58.3(2) . . ? C25 B24 B23 103.5(3) . . ? B20 B24 B23 108.2(3) . . ? B19 B24 B23 60.2(2) . . ? C26 C25 B20 111.2(3) . . ? C26 C25 B27 112.0(3) . . ? B20 C25 B27 63.7(2) . . ? C26 C25 B24 61.8(2) . . ? B20 C25 B24 61.8(2) . . ? B27 C25 B24 115.1(3) . . ? C26 C25 Co2 67.26(16) . . ? B20 C25 Co2 124.4(2) . . ? B27 C25 Co2 66.46(17) . . ? B24 C25 Co2 124.9(2) . . ? C26 B25 B22 103.5(3) . . ? C26 B25 B23 58.1(2) . . ? B22 B25 B23 59.1(2) . . ? C26 B25 B26 104.8(3) . . ? B22 B25 B26 60.4(2) . . ? B23 B25 B26 107.8(3) . . ? C26 B25 Co2 64.41(16) . . ? B22 B25 Co2 117.4(2) . . ? B23 B25 Co2 117.3(2) . . ? B26 B25 Co2 64.54(17) . . ? C25 C26 B23 111.3(3) . . ? C25 C26 B25 111.7(3) . . ? B23 C26 B25 63.2(2) . . ? C25 C26 B24 62.1(2) . . ? B23 C26 B24 62.0(2) . . ? B25 C26 B24 114.9(3) . . ? C25 C26 Co2 66.02(16) . . ? B23 C26 Co2 124.1(2) . . ? B25 C26 Co2 67.05(17) . . ? B24 C26 Co2 124.0(2) . . ? B21 B26 B27 59.3(2) . . ? B21 B26 B22 59.8(2) . . ? B27 B26 B22 106.9(3) . . ? B21 B26 B25 106.1(3) . . ? B27 B26 B25 106.5(3) . . ? B22 B26 B25 58.8(2) . . ? B21 B26 Co2 115.5(2) . . ? B27 B26 Co2 63.65(17) . . ? B22 B26 Co2 115.7(2) . . ? B25 B26 Co2 64.25(17) . . ? C28 C27 B34 112.2(3) . . ? C28 C27 B29 112.0(3) . . ? B34 C27 B29 63.9(2) . . ? C28 C27 B30 62.6(2) . . ? B34 C27 B30 115.6(3) . . ? B29 C27 B30 61.9(2) . . ? C28 C27 Co2 66.75(16) . . ? B34 C27 Co2 66.78(16) . . ? B29 C27 Co2 125.0(2) . . ? B30 C27 Co2 125.3(2) . . ? C25 B27 B21 103.0(3) . . ? C25 B27 B26 104.9(3) . . ? B21 B27 B26 59.9(2) . . ? C25 B27 B20 57.6(2) . . ? B21 B27 B20 59.3(2) . . ? B26 B27 B20 107.8(3) . . ? C25 B27 Co2 64.24(16) . . ? B21 B27 Co2 117.5(2) . . ? B26 B27 Co2 65.42(18) . . ? B20 B27 Co2 117.0(2) . . ? C27 C28 B31 111.4(3) . . ? C27 C28 B36 112.0(3) . . ? B31 C28 B36 63.8(2) . . ? C27 C28 B30 62.1(2) . . ? B31 C28 B30 62.0(2) . . ? B36 C28 B30 115.5(3) . . ? C27 C28 Co2 67.10(16) . . ? B31 C28 Co2 124.7(2) . . ? B36 C28 Co2 66.61(17) . . ? B30 C28 Co2 125.1(2) . . ? B30 B28 B31 60.0(2) . . ? B30 B28 B29 59.5(2) . . ? B31 B28 B29 107.0(3) . . ? B30 B28 B33 107.4(3) . . ? B31 B28 B33 107.4(3) . . ? B29 B28 B33 59.5(2) . . ? B30 B28 B32 108.0(3) . . ? B31 B28 B32 59.9(2) . . ? B29 B28 B32 107.3(3) . . ? B33 B28 B32 59.9(2) . . ? C27 B29 B30 59.8(2) . . ? C27 B29 B33 103.7(3) . . ? B30 B29 B33 108.1(3) . . ? C27 B29 B28 104.5(3) . . ? B30 B29 B28 59.5(2) . . ? B33 B29 B28 60.4(2) . . ? C27 B29 B34 57.8(2) . . ? B30 B29 B34 108.7(3) . . ? B33 B29 B34 60.0(2) . . ? B28 B29 B34 108.4(3) . . ? C27 B30 C28 55.38(19) . . ? C27 B30 B29 58.3(2) . . ? C28 B30 B29 103.3(3) . . ? C27 B30 B28 104.5(3) . . ? C28 B30 B28 104.3(3) . . ? B29 B30 B28 61.0(2) . . ? C27 B30 B31 103.0(3) . . ? C28 B30 B31 58.2(2) . . ? B29 B30 B31 108.5(3) . . ? B28 B30 B31 60.4(2) . . ? C28 B31 B30 59.9(2) . . ? C28 B31 B28 105.0(3) . . ? B30 B31 B28 59.6(2) . . ? C28 B31 B32 103.9(3) . . ? B30 B31 B32 108.2(3) . . ? B28 B31 B32 60.6(2) . . ? C28 B31 B36 58.6(2) . . ? B30 B31 B36 109.4(3) . . ? B28 B31 B36 108.8(3) . . ? B32 B31 B36 59.6(2) . . ? B31 B32 B36 60.9(2) . . ? B31 B32 B33 107.1(3) . . ? B36 B32 B33 108.1(3) . . ? B31 B32 B28 59.5(2) . . ? B36 B32 B28 108.9(3) . . ? B33 B32 B28 59.9(2) . . ? B31 B32 B35 109.4(3) . . ? B36 B32 B35 60.7(2) . . ? B33 B32 B35 60.1(2) . . ? B28 B32 B35 109.3(3) . . ? B29 B33 B34 60.6(2) . . ? B29 B33 B32 108.1(3) . . ? B34 B33 B32 107.8(3) . . ? B29 B33 B28 60.2(2) . . ? B34 B33 B28 108.7(2) . . ? B32 B33 B28 60.1(2) . . ? B29 B33 B35 109.7(2) . . ? B34 B33 B35 60.6(2) . . ? B32 B33 B35 60.2(2) . . ? B28 B33 B35 109.5(3) . . ? C27 B34 B33 103.6(3) . . ? C27 B34 B29 58.3(2) . . ? B33 B34 B29 59.4(2) . . ? C27 B34 B35 105.4(3) . . ? B33 B34 B35 60.1(2) . . ? B29 B34 B35 108.4(3) . . ? C27 B34 Co2 64.95(16) . . ? B33 B34 Co2 117.8(2) . . ? B29 B34 Co2 118.3(2) . . ? B35 B34 Co2 65.13(16) . . ? B33 B35 B32 59.7(2) . . ? B33 B35 B34 59.3(2) . . ? B32 B35 B34 106.5(2) . . ? B33 B35 B36 106.5(3) . . ? B32 B35 B36 59.2(2) . . ? B34 B35 B36 106.0(2) . . ? B33 B35 Co2 115.9(2) . . ? B32 B35 Co2 115.9(2) . . ? B34 B35 Co2 63.76(16) . . ? B36 B35 Co2 63.81(16) . . ? C28 B36 B32 103.1(3) . . ? C28 B36 B31 57.6(2) . . ? B32 B36 B31 59.5(2) . . ? C28 B36 B35 104.3(3) . . ? B32 B36 B35 60.0(2) . . ? B31 B36 B35 107.7(3) . . ? C28 B36 Co2 64.25(16) . . ? B32 B36 Co2 117.5(2) . . ? B31 B36 Co2 117.1(2) . . ? B35 B36 Co2 64.96(17) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.439 _refine_diff_density_min -0.671 _refine_diff_density_rms 0.115 #===END data_c: complex 5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common silver glutaronitrile cobalt(III) bis(dicarbollide) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C9 H28 Ag B18 Co N2' _chemical_formula_weight 525.71 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' 'Co' 'Co' 0.3494 0.9721 '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 Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 6.9226(1) _cell_length_b 28.1357(5) _cell_length_c 11.5220(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.316(1) _cell_angle_gamma 90.00 _cell_volume 2240.41(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow-orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.559 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1040 _exptl_absorpt_coefficient_mu 1.616 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7382 _exptl_absorpt_correction_T_max 0.8953 _exptl_absorpt_process_details ? _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 ? _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 15246 _diffrn_reflns_av_R_equivalents 0.0700 _diffrn_reflns_av_sigmaI/netI 0.0584 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 27.46 _reflns_number_total 4799 _reflns_number_gt 4476 _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^)+(0.0537P)^2^+0.5687P] 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 noref _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 -0.020(18) _refine_ls_number_reflns 4799 _refine_ls_number_parameters 280 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0417 _refine_ls_R_factor_gt 0.0337 _refine_ls_wR_factor_ref 0.0903 _refine_ls_wR_factor_gt 0.0849 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.048 _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 0.51156(4) 0.445543(10) 0.05737(3) 0.02985(10) Uani 1 1 d . . . Co1 Co 0.45480(5) 0.338763(14) -0.16405(4) 0.01618(11) Uani 1 1 d . . . N1 N 0.7816(5) 0.47877(12) 0.0187(3) 0.0286(7) Uani 1 1 d . . . C1 C 0.8770(5) 0.50192(13) -0.0354(4) 0.0257(8) Uani 1 1 d . . . B1 B 0.4353(6) 0.43117(16) -0.4176(4) 0.0224(8) Uani 1 1 d . . . H1 H 0.4301 0.4578 -0.4900 0.027 Uiso 1 1 calc R . . N2 N 1.2732(5) 0.56822(13) -0.3329(3) 0.0307(7) Uani 1 1 d . . . C2 C 0.9927(5) 0.53291(13) -0.1048(3) 0.0242(8) Uani 1 1 d . . . H2A H 1.0653 0.5134 -0.1591 0.029 Uiso 1 1 calc R . . H2B H 1.0877 0.5502 -0.0531 0.029 Uiso 1 1 calc R . . B2 B 0.6564(6) 0.40848(14) -0.3554(4) 0.0219(8) Uani 1 1 d . . . H2 H 0.7997 0.4194 -0.3872 0.026 Uiso 1 1 calc R . . C3 C 0.8652(6) 0.56891(16) -0.1746(4) 0.0294(8) Uani 1 1 d . . . H3A H 0.7858 0.5519 -0.2356 0.035 Uiso 1 1 calc R . . H3B H 0.7762 0.5845 -0.1221 0.035 Uiso 1 1 calc R . . B3 B 0.4995(7) 0.37120(13) -0.4403(4) 0.0204(7) Uani 1 1 d . . . H3 H 0.5370 0.3573 -0.5273 0.025 Uiso 1 1 calc R . . C4 C 0.9877(6) 0.60706(15) -0.2317(4) 0.0298(8) Uani 1 1 d . . . H4A H 0.9042 0.6254 -0.2882 0.036 Uiso 1 1 calc R . . H4B H 1.0397 0.6294 -0.1712 0.036 Uiso 1 1 calc R . . B4 B 0.2583(6) 0.38490(14) -0.4083(4) 0.0207(8) Uani 1 1 d . . . H4 H 0.1361 0.3800 -0.4752 0.025 Uiso 1 1 calc R . . C5 C 1.1483(6) 0.58633(14) -0.2914(4) 0.0272(8) Uani 1 1 d . . . B5 B 0.2656(6) 0.43245(14) -0.3054(4) 0.0199(8) Uani 1 1 d . . . H5 H 0.1483 0.4598 -0.3049 0.024 Uiso 1 1 calc R . . C6 C 0.6034(5) 0.35333(12) -0.3080(3) 0.0194(7) Uani 1 1 d . . . H6 H 0.7201 0.3259 -0.3121 0.023 Uiso 1 1 calc R . . B6 B 0.5142(6) 0.44701(14) -0.2728(4) 0.0210(8) Uani 1 1 d . . . H6A H 0.5620 0.4841 -0.2506 0.025 Uiso 1 1 calc R . . C7 C 0.3795(5) 0.34039(12) -0.3378(3) 0.0182(7) Uani 1 1 d . . . H7 H 0.3352 0.3034 -0.3633 0.022 Uiso 1 1 calc R . . B7 B 0.6296(6) 0.39665(14) -0.2036(4) 0.0214(8) Uani 1 1 d . . . H7A H 0.7548 0.4009 -0.1384 0.026 Uiso 1 1 calc R . . C8 C 0.2919(5) 0.28219(12) -0.1165(3) 0.0195(7) Uani 1 1 d . . . H8 H 0.1651 0.2797 -0.1812 0.023 Uiso 1 1 calc R . . B8 B 0.3844(6) 0.41205(14) -0.1727(4) 0.0198(8) Uani 1 1 d . . . H8A H 0.3453 0.4272 -0.0873 0.024 Uiso 1 1 calc R . . C9 C 0.5071(5) 0.26727(12) -0.1508(3) 0.0187(7) Uani 1 1 d . . . H9 H 0.5346 0.2542 -0.2401 0.022 Uiso 1 1 calc R . . B9 B 0.2264(6) 0.37317(14) -0.2582(4) 0.0197(8) Uani 1 1 d . . . H9A H 0.0818 0.3617 -0.2296 0.024 Uiso 1 1 calc R . . B10 B 0.4754(6) 0.24107(15) 0.0771(4) 0.0221(9) Uani 1 1 d . . . H10 H 0.4821 0.2132 0.1467 0.027 Uiso 1 1 calc R . . B11 B 0.3832(6) 0.22865(14) -0.0661(4) 0.0224(8) Uani 1 1 d . . . H11 H 0.3274 0.1927 -0.0934 0.027 Uiso 1 1 calc R . . B12 B 0.2523(6) 0.26675(14) 0.0219(4) 0.0224(8) Uani 1 1 d . . . H12 H 0.1091 0.2555 0.0533 0.027 Uiso 1 1 calc R . . B13 B 0.4200(7) 0.30207(15) 0.1088(4) 0.0240(8) Uani 1 1 d . . . H13 H 0.3891 0.3141 0.1985 0.029 Uiso 1 1 calc R . . B14 B 0.6581(6) 0.28499(15) 0.0692(4) 0.0216(8) Uani 1 1 d . . . H14 H 0.7856 0.2857 0.1336 0.026 Uiso 1 1 calc R . . B15 B 0.6334(6) 0.24036(14) -0.0392(4) 0.0209(8) Uani 1 1 d . . . H15 H 0.7436 0.2117 -0.0490 0.025 Uiso 1 1 calc R . . B16 B 0.6823(6) 0.30051(14) -0.0789(4) 0.0195(7) Uani 1 1 d . . . H16 H 0.8262 0.3103 -0.1117 0.023 Uiso 1 1 calc R . . B17 B 0.5513(6) 0.33911(13) 0.0135(4) 0.0203(8) Uani 1 1 d . . . H17 H 0.6085 0.3745 0.0442 0.024 Uiso 1 1 calc R . . B18 B 0.2954(6) 0.32747(15) -0.0175(3) 0.0188(8) Uani 1 1 d . . . H18 H 0.1806 0.3551 -0.0093 0.023 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 Ag1 0.02435(15) 0.03743(17) 0.02805(17) -0.00022(12) 0.00409(10) -0.00402(12) Co1 0.0166(2) 0.0161(2) 0.0156(2) 0.00059(17) -0.00029(16) 0.00065(17) N1 0.0243(17) 0.0320(17) 0.0294(19) -0.0043(14) 0.0013(14) -0.0041(14) C1 0.025(2) 0.0258(18) 0.026(2) -0.0062(15) -0.0013(16) 0.0003(14) B1 0.021(2) 0.026(2) 0.019(2) 0.0027(16) -0.0045(15) 0.0006(16) N2 0.0296(19) 0.0340(17) 0.030(2) 0.0078(15) 0.0110(15) 0.0045(15) C2 0.0205(18) 0.0256(18) 0.027(2) -0.0028(15) 0.0018(14) -0.0009(15) B2 0.0171(18) 0.024(2) 0.025(2) 0.0041(16) -0.0004(15) -0.0012(15) C3 0.023(2) 0.043(2) 0.022(2) 0.0046(17) 0.0003(15) 0.0027(17) B3 0.0215(19) 0.0202(17) 0.0195(18) -0.0008(17) 0.0008(13) 0.0008(17) C4 0.034(2) 0.030(2) 0.026(2) 0.0007(15) 0.0034(16) 0.0091(16) B4 0.022(2) 0.0197(18) 0.020(2) 0.0023(14) -0.0024(15) 0.0012(15) C5 0.034(2) 0.0240(18) 0.024(2) 0.0057(15) -0.0004(16) -0.0023(16) B5 0.0192(19) 0.0187(18) 0.021(2) -0.0011(15) -0.0016(15) 0.0002(15) C6 0.0194(17) 0.0225(17) 0.0164(18) 0.0006(13) 0.0000(13) -0.0008(14) B6 0.021(2) 0.024(2) 0.018(2) -0.0009(16) 0.0002(16) 0.0009(15) C7 0.0179(17) 0.0201(17) 0.0164(18) 0.0009(12) -0.0011(13) 0.0008(12) B7 0.022(2) 0.0203(19) 0.022(2) -0.0017(15) 0.0013(15) -0.0023(15) C8 0.0188(17) 0.0193(16) 0.0204(18) 0.0035(13) 0.0001(13) 0.0028(13) B8 0.0187(18) 0.0206(18) 0.020(2) 0.0019(14) 0.0013(15) 0.0011(14) C9 0.0179(17) 0.0176(15) 0.0207(19) 0.0017(12) 0.0003(13) 0.0010(12) B9 0.0197(19) 0.0181(18) 0.021(2) 0.0022(14) -0.0005(14) 0.0032(14) B10 0.022(2) 0.024(2) 0.020(2) 0.0039(15) -0.0020(16) -0.0005(15) B11 0.024(2) 0.0181(19) 0.025(2) 0.0024(15) -0.0009(16) -0.0001(15) B12 0.024(2) 0.025(2) 0.018(2) 0.0043(15) 0.0028(15) 0.0017(16) B13 0.026(2) 0.027(2) 0.018(2) 0.0005(17) -0.0004(15) 0.0017(17) B14 0.022(2) 0.0241(19) 0.019(2) 0.0044(15) -0.0004(15) 0.0030(15) B15 0.0205(19) 0.0229(19) 0.019(2) 0.0042(14) 0.0003(15) 0.0022(15) B16 0.0201(19) 0.0197(18) 0.019(2) 0.0029(14) 0.0000(14) 0.0004(15) B17 0.022(2) 0.0194(19) 0.020(2) 0.0011(14) -0.0008(16) 0.0002(15) B18 0.0185(19) 0.0235(19) 0.014(2) 0.0016(14) 0.0022(14) -0.0011(15) _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 2.160(3) . ? Ag1 N2 2.171(4) 2_465 ? Co1 C7 2.039(4) . ? Co1 C6 2.043(4) . ? Co1 C8 2.044(3) . ? Co1 C9 2.048(3) . ? Co1 B18 2.094(4) . ? Co1 B7 2.095(4) . ? Co1 B16 2.103(4) . ? Co1 B9 2.101(4) . ? Co1 B17 2.115(4) . ? Co1 B8 2.120(4) . ? N1 C1 1.138(5) . ? C1 C2 1.455(6) . ? B1 B3 1.768(6) . ? B1 B2 1.771(6) . ? B1 B6 1.782(6) . ? B1 B4 1.795(6) . ? B1 B5 1.797(6) . ? N2 C5 1.133(6) . ? N2 Ag1 2.171(4) 2_664 ? C2 C3 1.539(6) . ? B2 C6 1.692(5) . ? B2 B3 1.765(6) . ? B2 B6 1.778(6) . ? B2 B7 1.801(6) . ? C3 C4 1.539(6) . ? B3 C7 1.718(6) . ? B3 C6 1.723(6) . ? B3 B4 1.773(6) . ? C4 C5 1.462(6) . ? B4 C7 1.690(5) . ? B4 B5 1.787(6) . ? B4 B9 1.787(6) . ? B5 B9 1.780(6) . ? B5 B6 1.787(6) . ? B5 B8 1.788(6) . ? C6 C7 1.610(5) . ? C6 B7 1.714(5) . ? B6 B7 1.791(6) . ? B6 B8 1.796(6) . ? C7 B9 1.710(5) . ? B7 B8 1.807(6) . ? C8 C9 1.618(5) . ? C8 B12 1.691(5) . ? C8 B18 1.709(5) . ? C8 B11 1.722(5) . ? B8 B9 1.799(6) . ? C9 B15 1.692(5) . ? C9 B16 1.708(5) . ? C9 B11 1.722(5) . ? B10 B11 1.769(6) . ? B10 B14 1.774(6) . ? B10 B15 1.778(6) . ? B10 B12 1.788(6) . ? B10 B13 1.801(6) . ? B11 B12 1.762(6) . ? B11 B15 1.773(6) . ? B12 B13 1.789(6) . ? B12 B18 1.797(6) . ? B13 B18 1.797(6) . ? B13 B17 1.798(6) . ? B13 B14 1.801(6) . ? B14 B15 1.773(6) . ? B14 B16 1.778(6) . ? B14 B17 1.795(5) . ? B15 B16 1.791(6) . ? B16 B17 1.802(6) . ? B17 B18 1.817(6) . ? 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 N2 153.32(13) . 2_465 ? C7 Co1 C6 46.45(14) . . ? C7 Co1 C8 99.61(14) . . ? C6 Co1 C8 133.26(14) . . ? C7 Co1 C9 97.42(14) . . ? C6 Co1 C9 99.34(14) . . ? C8 Co1 C9 46.60(13) . . ? C7 Co1 B18 132.70(15) . . ? C6 Co1 B18 176.89(16) . . ? C8 Co1 B18 48.78(15) . . ? C9 Co1 B18 83.69(15) . . ? C7 Co1 B7 83.51(15) . . ? C6 Co1 B7 48.93(15) . . ? C8 Co1 B7 176.83(16) . . ? C9 Co1 B7 132.69(15) . . ? B18 Co1 B7 129.15(16) . . ? C7 Co1 B16 127.69(15) . . ? C6 Co1 B16 94.74(15) . . ? C8 Co1 B16 83.48(15) . . ? C9 Co1 B16 48.58(14) . . ? B18 Co1 B16 87.79(16) . . ? B7 Co1 B16 94.18(16) . . ? C7 Co1 B9 48.77(15) . . ? C6 Co1 B9 83.54(15) . . ? C8 Co1 B9 94.98(15) . . ? C9 Co1 B9 127.97(15) . . ? B18 Co1 B9 94.05(16) . . ? B7 Co1 B9 87.49(16) . . ? B16 Co1 B9 175.92(16) . . ? C7 Co1 B17 176.08(16) . . ? C6 Co1 B17 129.68(15) . . ? C8 Co1 B17 83.84(15) . . ? C9 Co1 B17 83.57(14) . . ? B18 Co1 B17 51.13(16) . . ? B7 Co1 B17 93.03(16) . . ? B16 Co1 B17 50.57(16) . . ? B9 Co1 B17 133.12(17) . . ? C7 Co1 B8 83.51(15) . . ? C6 Co1 B8 83.80(15) . . ? C8 Co1 B8 129.88(15) . . ? C9 Co1 B8 176.44(15) . . ? B18 Co1 B8 93.15(16) . . ? B7 Co1 B8 50.79(16) . . ? B16 Co1 B8 133.13(15) . . ? B9 Co1 B8 50.46(15) . . ? B17 Co1 B8 95.74(15) . . ? C1 N1 Ag1 153.8(3) . . ? N1 C1 C2 177.7(4) . . ? B3 B1 B2 59.8(2) . . ? B3 B1 B6 108.1(3) . . ? B2 B1 B6 60.0(2) . . ? B3 B1 B4 59.7(2) . . ? B2 B1 B4 106.9(3) . . ? B6 B1 B4 107.4(3) . . ? B3 B1 B5 107.8(3) . . ? B2 B1 B5 107.5(3) . . ? B6 B1 B5 59.9(2) . . ? B4 B1 B5 59.7(2) . . ? C5 N2 Ag1 161.8(3) . 2_664 ? C1 C2 C3 111.4(3) . . ? C6 B2 B3 59.7(2) . . ? C6 B2 B1 105.2(3) . . ? B3 B2 B1 60.0(2) . . ? C6 B2 B6 104.4(3) . . ? B3 B2 B6 108.5(3) . . ? B1 B2 B6 60.3(2) . . ? C6 B2 B7 58.7(2) . . ? B3 B2 B7 109.5(3) . . ? B1 B2 B7 108.9(3) . . ? B6 B2 B7 60.1(2) . . ? C4 C3 C2 111.6(3) . . ? C7 B3 C6 55.8(2) . . ? C7 B3 B2 103.0(3) . . ? C6 B3 B2 58.0(2) . . ? C7 B3 B1 104.1(3) . . ? C6 B3 B1 104.1(3) . . ? B2 B3 B1 60.2(2) . . ? C7 B3 B4 57.9(2) . . ? C6 B3 B4 103.3(3) . . ? B2 B3 B4 108.2(3) . . ? B1 B3 B4 60.9(2) . . ? C5 C4 C3 112.1(3) . . ? C7 B4 B3 59.4(2) . . ? C7 B4 B5 104.0(3) . . ? B3 B4 B5 108.1(3) . . ? C7 B4 B9 58.9(2) . . ? B3 B4 B9 109.4(3) . . ? B5 B4 B9 59.7(2) . . ? C7 B4 B1 104.2(3) . . ? B3 B4 B1 59.4(2) . . ? B5 B4 B1 60.2(2) . . ? B9 B4 B1 108.3(3) . . ? N2 C5 C4 175.9(4) . . ? B9 B5 B6 108.2(3) . . ? B9 B5 B4 60.1(2) . . ? B6 B5 B4 107.5(3) . . ? B9 B5 B8 60.6(2) . . ? B6 B5 B8 60.3(2) . . ? B4 B5 B8 108.7(3) . . ? B9 B5 B1 108.6(3) . . ? B6 B5 B1 59.6(2) . . ? B4 B5 B1 60.1(2) . . ? B8 B5 B1 108.8(3) . . ? C7 C6 B2 111.3(3) . . ? C7 C6 B7 111.8(3) . . ? B2 C6 B7 63.8(2) . . ? C7 C6 B3 61.9(2) . . ? B2 C6 B3 62.2(2) . . ? B7 C6 B3 115.8(3) . . ? C7 C6 Co1 66.65(17) . . ? B2 C6 Co1 125.1(2) . . ? B7 C6 Co1 67.10(19) . . ? B3 C6 Co1 124.9(2) . . ? B2 B6 B1 59.7(2) . . ? B2 B6 B5 107.7(3) . . ? B1 B6 B5 60.5(2) . . ? B2 B6 B7 60.6(2) . . ? B1 B6 B7 108.9(3) . . ? B5 B6 B7 108.1(3) . . ? B2 B6 B8 108.9(3) . . ? B1 B6 B8 109.1(3) . . ? B5 B6 B8 59.9(2) . . ? B7 B6 B8 60.5(2) . . ? C6 C7 B4 112.4(3) . . ? C6 C7 B9 112.5(3) . . ? B4 C7 B9 63.4(2) . . ? C6 C7 B3 62.3(2) . . ? B4 C7 B3 62.7(2) . . ? B9 C7 B3 115.8(3) . . ? C6 C7 Co1 66.90(18) . . ? B4 C7 Co1 125.5(2) . . ? B9 C7 Co1 67.51(18) . . ? B3 C7 Co1 125.5(2) . . ? C6 B7 B6 102.9(3) . . ? C6 B7 B2 57.5(2) . . ? B6 B7 B2 59.3(2) . . ? C6 B7 B8 104.3(3) . . ? B6 B7 B8 59.9(2) . . ? B2 B7 B8 107.3(3) . . ? C6 B7 Co1 63.97(18) . . ? B6 B7 Co1 117.6(3) . . ? B2 B7 Co1 116.7(2) . . ? B8 B7 Co1 65.32(18) . . ? C9 C8 B12 111.4(3) . . ? C9 C8 B18 112.2(3) . . ? B12 C8 B18 63.8(2) . . ? C9 C8 B11 62.0(2) . . ? B12 C8 B11 62.2(2) . . ? B18 C8 B11 115.9(3) . . ? C9 C8 Co1 66.83(17) . . ? B12 C8 Co1 125.1(2) . . ? B18 C8 Co1 67.14(18) . . ? B11 C8 Co1 125.1(2) . . ? B5 B8 B6 59.8(2) . . ? B5 B8 B9 59.5(2) . . ? B6 B8 B9 107.0(3) . . ? B5 B8 B7 107.4(3) . . ? B6 B8 B7 59.6(2) . . ? B9 B8 B7 107.1(3) . . ? B5 B8 Co1 116.5(2) . . ? B6 B8 Co1 116.1(2) . . ? B9 B8 Co1 64.24(17) . . ? B7 B8 Co1 63.89(17) . . ? C8 C9 B15 111.9(3) . . ? C8 C9 B16 112.2(3) . . ? B15 C9 B16 63.6(2) . . ? C8 C9 B11 61.9(2) . . ? B15 C9 B11 62.6(2) . . ? B16 C9 B11 115.7(3) . . ? C8 C9 Co1 66.57(17) . . ? B15 C9 Co1 125.3(2) . . ? B16 C9 Co1 67.41(17) . . ? B11 C9 Co1 124.8(2) . . ? C7 B9 B5 103.4(3) . . ? C7 B9 B4 57.7(2) . . ? B5 B9 B4 60.1(2) . . ? C7 B9 B8 104.2(3) . . ? B5 B9 B8 59.9(2) . . ? B4 B9 B8 108.2(3) . . ? C7 B9 Co1 63.73(17) . . ? B5 B9 Co1 117.8(2) . . ? B4 B9 Co1 117.0(2) . . ? B8 B9 Co1 65.30(18) . . ? B11 B10 B14 108.0(3) . . ? B11 B10 B15 60.0(2) . . ? B14 B10 B15 59.9(2) . . ? B11 B10 B12 59.4(2) . . ? B14 B10 B12 107.7(3) . . ? B15 B10 B12 107.0(3) . . ? B11 B10 B13 107.9(3) . . ? B14 B10 B13 60.5(2) . . ? B15 B10 B13 108.1(3) . . ? B12 B10 B13 59.8(2) . . ? C9 B11 C8 56.1(2) . . ? C9 B11 B12 103.4(3) . . ? C8 B11 B12 58.1(2) . . ? C9 B11 B10 103.8(3) . . ? C8 B11 B10 104.3(3) . . ? B12 B11 B10 60.8(2) . . ? C9 B11 B15 57.9(2) . . ? C8 B11 B15 103.4(3) . . ? B12 B11 B15 108.4(3) . . ? B10 B11 B15 60.3(2) . . ? C8 B12 B11 59.8(2) . . ? C8 B12 B13 104.5(3) . . ? B11 B12 B13 108.7(3) . . ? C8 B12 B10 104.8(3) . . ? B11 B12 B10 59.8(2) . . ? B13 B12 B10 60.4(2) . . ? C8 B12 B18 58.6(2) . . ? B11 B12 B18 109.5(3) . . ? B13 B12 B18 60.1(2) . . ? B10 B12 B18 108.8(3) . . ? B12 B13 B18 60.2(2) . . ? B12 B13 B17 108.4(3) . . ? B18 B13 B17 60.7(2) . . ? B12 B13 B10 59.7(2) . . ? B18 B13 B10 108.2(3) . . ? B17 B13 B10 107.9(3) . . ? B12 B13 B14 106.5(3) . . ? B18 B13 B14 107.7(3) . . ? B17 B13 B14 59.8(2) . . ? B10 B13 B14 59.0(2) . . ? B10 B14 B15 60.2(2) . . ? B10 B14 B16 109.1(3) . . ? B15 B14 B16 60.6(2) . . ? B10 B14 B17 109.2(3) . . ? B15 B14 B17 109.2(3) . . ? B16 B14 B17 60.6(2) . . ? B10 B14 B13 60.5(2) . . ? B15 B14 B13 108.4(3) . . ? B16 B14 B13 108.4(3) . . ? B17 B14 B13 60.0(2) . . ? C9 B15 B11 59.6(2) . . ? C9 B15 B10 104.7(3) . . ? B11 B15 B10 59.8(2) . . ? C9 B15 B14 104.1(3) . . ? B11 B15 B14 107.9(3) . . ? B10 B15 B14 60.0(2) . . ? C9 B15 B16 58.7(2) . . ? B11 B15 B16 109.2(3) . . ? B10 B15 B16 108.4(3) . . ? B14 B15 B16 59.9(2) . . ? C9 B16 B14 103.1(3) . . ? C9 B16 B15 57.8(2) . . ? B14 B16 B15 59.6(2) . . ? C9 B16 B17 104.4(3) . . ? B14 B16 B17 60.2(2) . . ? B15 B16 B17 108.1(3) . . ? C9 B16 Co1 64.02(17) . . ? B14 B16 Co1 117.6(2) . . ? B15 B16 Co1 117.1(2) . . ? B17 B16 Co1 65.06(19) . . ? B14 B17 B13 60.2(2) . . ? B14 B17 B16 59.3(2) . . ? B13 B17 B16 107.5(3) . . ? B14 B17 B18 107.1(3) . . ? B13 B17 B18 59.6(2) . . ? B16 B17 B18 107.1(3) . . ? B14 B17 Co1 116.2(2) . . ? B13 B17 Co1 116.4(3) . . ? B16 B17 Co1 64.37(19) . . ? B18 B17 Co1 63.82(19) . . ? C8 B18 B12 57.6(2) . . ? C8 B18 B13 103.4(3) . . ? B12 B18 B13 59.7(2) . . ? C8 B18 B17 104.0(3) . . ? B12 B18 B17 107.2(3) . . ? B13 B18 B17 59.7(2) . . ? C8 B18 Co1 64.08(18) . . ? B12 B18 Co1 116.8(2) . . ? B13 B18 Co1 117.6(3) . . ? B17 B18 Co1 65.05(19) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.669 _refine_diff_density_min -0.878 _refine_diff_density_rms 0.165 #===END data_c: complex 6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common silver adiponitrile cobalt(III) bis(carbollide) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H60 Ag2 B36 Co2 N4' _chemical_formula_weight 1079.48 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' 'Co' 'Co' 0.3494 0.9721 '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 P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.5596(1) _cell_length_b 20.4064(2) _cell_length_c 10.9089(1) _cell_angle_alpha 90.00 _cell_angle_beta 95.368(1) _cell_angle_gamma 90.00 _cell_volume 2340.38(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description fragment _exptl_crystal_colour yellow-orange _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.532 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1072 _exptl_absorpt_coefficient_mu 1.549 _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_min 0.5174 _exptl_absorpt_correction_T_max 0.8993 _exptl_absorpt_process_details ? _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 ? _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 24156 _diffrn_reflns_av_R_equivalents 0.0788 _diffrn_reflns_av_sigmaI/netI 0.0686 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 27.49 _reflns_number_total 10254 _reflns_number_gt 9469 _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^)+(0.0659P)^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 noref _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 -0.001(13) _refine_ls_number_reflns 10254 _refine_ls_number_parameters 577 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0471 _refine_ls_R_factor_gt 0.0410 _refine_ls_wR_factor_ref 0.1080 _refine_ls_wR_factor_gt 0.1035 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _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 0.23110(4) 0.547092(17) 0.15498(3) 0.04244(10) Uani 1 1 d . . . Co1 Co 0.32842(4) 0.33432(2) 0.27816(4) 0.01830(10) Uani 1 1 d . . . N1 N 0.1526(3) 0.5724(2) -0.0285(3) 0.0370(8) Uani 1 1 d . . . C1 C 0.1102(3) 0.5828(2) -0.1255(4) 0.0324(8) Uani 1 1 d . . . B1 B 0.5033(4) 0.3481(2) 0.2067(4) 0.0234(8) Uani 1 1 d . . . H1 H 0.4913 0.3694 0.1116 0.028 Uiso 1 1 calc R . . Ag2 Ag 0.67606(3) 0.806328(19) 0.19141(4) 0.05032(12) Uani 1 1 d . . . Co2 Co 0.70920(4) 0.58363(2) 0.14870(4) 0.01821(10) Uani 1 1 d . . . N2 N 0.2818(3) 0.5769(2) 0.3445(3) 0.0340(8) Uani 1 1 d . . . C2 C 0.0619(4) 0.5976(2) -0.2528(4) 0.0352(9) Uani 1 1 d . . . H11A H 0.0160 0.6400 -0.2551 0.042 Uiso 1 1 calc R . . H11B H 0.0008 0.5632 -0.2834 0.042 Uiso 1 1 calc R . . B2 B 0.4820(4) 0.39618(19) 0.3421(4) 0.0230(8) Uani 1 1 d . . . H2 H 0.4576 0.4496 0.3382 0.028 Uiso 1 1 calc R . . N3 N 0.8468(3) 0.85331(18) 0.2709(3) 0.0354(8) Uani 1 1 d . . . C3 C 0.1699(4) 0.6013(2) -0.3367(4) 0.0297(8) Uani 1 1 d . . . H12A H 0.1361 0.6185 -0.4181 0.036 Uiso 1 1 calc R . . H12B H 0.2354 0.6323 -0.3010 0.036 Uiso 1 1 calc R . . B3 B 0.4267(4) 0.34053(19) 0.4548(3) 0.0216(7) Uani 1 1 d . . . H3 H 0.3632 0.3568 0.5257 0.026 Uiso 1 1 calc R . . N4 N 0.4773(3) 0.79313(17) 0.1444(3) 0.0347(8) Uani 1 1 d . . . C4 C 0.2310(4) 0.5349(2) 0.6464(4) 0.0323(9) Uani 1 1 d . . . H9A H 0.1665 0.5048 0.6060 0.039 Uiso 1 1 calc R . . H9B H 0.2594 0.5165 0.7284 0.039 Uiso 1 1 calc R . . B4 B 0.5488(4) 0.2810(2) 0.4931(4) 0.0262(8) Uani 1 1 d . . . H4 H 0.5618 0.2583 0.5870 0.031 Uiso 1 1 calc R . . C5 C 0.3456(4) 0.5380(2) 0.5690(4) 0.0322(8) Uani 1 1 d . . . H8A H 0.4105 0.5679 0.6094 0.039 Uiso 1 1 calc R . . H8B H 0.3842 0.4938 0.5662 0.039 Uiso 1 1 calc R . . B5 B 0.5899(4) 0.3632(2) 0.4652(4) 0.0253(8) Uani 1 1 d . . . H5 H 0.6322 0.3956 0.5413 0.030 Uiso 1 1 calc R . . C6 C 0.3107(4) 0.5606(2) 0.4431(4) 0.0300(8) Uani 1 1 d . . . B6 B 0.6371(4) 0.3677(2) 0.3130(4) 0.0259(8) Uani 1 1 d . . . H6 H 0.7114 0.4031 0.2875 0.031 Uiso 1 1 calc R . . C7 C 1.3760(4) 0.7756(2) 0.1282(4) 0.0341(9) Uani 1 1 d . . . B7 B 0.6255(4) 0.2883(2) 0.2487(4) 0.0246(8) Uani 1 1 d . . . H7 H 0.6900 0.2706 0.1799 0.029 Uiso 1 1 calc R . . C8 C 1.2432(4) 0.7544(3) 0.1107(5) 0.0453(11) Uani 1 1 d . . . H2A H 1.2405 0.7060 0.1035 0.054 Uiso 1 1 calc R . . H2B H 1.2031 0.7729 0.0326 0.054 Uiso 1 1 calc R . . B8 B 0.5718(4) 0.2344(2) 0.3599(4) 0.0238(8) Uani 1 1 d . . . H8 H 0.5988 0.1813 0.3650 0.029 Uiso 1 1 calc R . . C9 C 1.1674(4) 0.7751(3) 0.2147(5) 0.0435(11) Uani 1 1 d . . . H3A H 1.2034 0.7534 0.2914 0.052 Uiso 1 1 calc R . . H3B H 1.0787 0.7596 0.1970 0.052 Uiso 1 1 calc R . . B9 B 0.6788(4) 0.2984(2) 0.4068(4) 0.0248(8) Uani 1 1 d . . . H9 H 0.7794 0.2883 0.4436 0.030 Uiso 1 1 calc R . . C10 C 1.1661(4) 0.8492(2) 0.2356(4) 0.0362(10) Uani 1 1 d . . . H6A H 1.2548 0.8641 0.2557 0.043 Uiso 1 1 calc R . . H6B H 1.1336 0.8706 0.1575 0.043 Uiso 1 1 calc R . . B10 B 0.1901(4) 0.39989(19) 0.3253(4) 0.0222(7) Uani 1 1 d . . . H10 H 0.2267 0.4322 0.4037 0.027 Uiso 1 1 calc R . . C11 C 1.0885(4) 0.8722(3) 0.3347(4) 0.0421(11) Uani 1 1 d . . . H5A H 1.1154 0.8485 0.4119 0.051 Uiso 1 1 calc R . . H5B H 1.1044 0.9195 0.3495 0.051 Uiso 1 1 calc R . . B11 B 0.2368(4) 0.4092(2) 0.1701(4) 0.0222(7) Uani 1 1 d . . . H11 H 0.3033 0.4485 0.1437 0.027 Uiso 1 1 calc R . . C12 C 0.9509(4) 0.8616(2) 0.3023(4) 0.0346(9) Uani 1 1 d . . . B12 B 0.2308(4) 0.3297(2) 0.1014(4) 0.0244(8) Uani 1 1 d . . . H12 H 0.2952 0.3148 0.0303 0.029 Uiso 1 1 calc R . . C13 C 0.1743(3) 0.2801(2) 0.2112(4) 0.0267(8) Uani 1 1 d . . . H13A H 0.2048 0.2275 0.2149 0.032 Uiso 1 1 calc R . . B13 B 0.0677(4) 0.3020(2) 0.0910(4) 0.0319(9) Uani 1 1 d . . . H13 H 0.0287 0.2684 0.0155 0.038 Uiso 1 1 calc R . . C14 C 0.1519(3) 0.31954(17) 0.3355(3) 0.0239(7) Uani 1 1 d . . . H14 H 0.1657 0.2956 0.4282 0.029 Uiso 1 1 calc R . . B14 B 0.0196(4) 0.2937(2) 0.2412(5) 0.0313(9) Uani 1 1 d . . . H14A H -0.0500 0.2553 0.2649 0.038 Uiso 1 1 calc R . . C15 C 0.4693(3) 0.26975(17) 0.2465(3) 0.0206(6) Uani 1 1 d . . . H15 H 0.4302 0.2358 0.1717 0.025 Uiso 1 1 calc R . . B15 B 0.0272(4) 0.3720(2) 0.3121(4) 0.0273(9) Uani 1 1 d . . . H15A H -0.0391 0.3853 0.3825 0.033 Uiso 1 1 calc R . . C16 C 0.4249(3) 0.26561(17) 0.3850(3) 0.0217(7) Uani 1 1 d . . . H16 H 0.3529 0.2288 0.4099 0.026 Uiso 1 1 calc R . . B16 B 0.0787(4) 0.4292(2) 0.2034(4) 0.0250(8) Uani 1 1 d . . . H16A H 0.0454 0.4813 0.2017 0.030 Uiso 1 1 calc R . . C17 C 0.6609(3) 0.56709(16) 0.3226(3) 0.0222(7) Uani 1 1 d . . . H17A H 0.5807 0.5310 0.3147 0.027 Uiso 1 1 calc R . . B17 B 0.1031(4) 0.3850(2) 0.0657(4) 0.0271(8) Uani 1 1 d . . . H17 H 0.0859 0.4073 -0.0282 0.033 Uiso 1 1 calc R . . C18 C 0.8036(3) 0.54466(18) 0.3046(3) 0.0223(6) Uani 1 1 d . . . H18A H 0.8259 0.4925 0.2830 0.027 Uiso 1 1 calc R . . B18 B -0.0246(4) 0.3642(2) 0.1509(4) 0.0275(9) Uani 1 1 d . . . H18 H -0.1254 0.3736 0.1137 0.033 Uiso 1 1 calc R . . C19 C 0.6268(3) 0.50145(17) 0.0700(3) 0.0218(7) Uani 1 1 d . . . H19 H 0.6134 0.4662 0.1464 0.026 Uiso 1 1 calc R . . B19 B 0.7783(4) 0.5963(2) -0.0244(4) 0.0234(8) Uani 1 1 d . . . H19A H 0.8662 0.6274 -0.0194 0.028 Uiso 1 1 calc R . . C20 C 0.7673(3) 0.51739(17) 0.0270(3) 0.0217(7) Uani 1 1 d . . . H20 H 0.8553 0.4937 0.0722 0.026 Uiso 1 1 calc R . . B20 B 0.6221(4) 0.6308(2) -0.0105(4) 0.0236(8) Uani 1 1 d . . . H20A H 0.6049 0.6844 0.0033 0.028 Uiso 1 1 calc R . . B21 B 0.5293(4) 0.5676(2) 0.0533(4) 0.0249(8) Uani 1 1 d . . . H21 H 0.4504 0.5791 0.1116 0.030 Uiso 1 1 calc R . . B22 B 0.5136(4) 0.5001(2) -0.0525(4) 0.0278(9) Uani 1 1 d . . . H22 H 0.4270 0.4681 -0.0612 0.033 Uiso 1 1 calc R . . B23 B 0.5127(4) 0.5817(2) -0.1077(4) 0.0262(8) Uani 1 1 d . . . H23 H 0.4241 0.6041 -0.1545 0.031 Uiso 1 1 calc R . . B24 B 0.6661(4) 0.5991(2) -0.1555(4) 0.0266(8) Uani 1 1 d . . . H24 H 0.6797 0.6328 -0.2343 0.032 Uiso 1 1 calc R . . B25 B 0.7617(4) 0.5277(2) -0.1262(4) 0.0255(8) Uani 1 1 d . . . H25 H 0.8401 0.5136 -0.1834 0.031 Uiso 1 1 calc R . . B26 B 0.6663(4) 0.4673(2) -0.0636(4) 0.0254(8) Uani 1 1 d . . . H26 H 0.6810 0.4136 -0.0781 0.031 Uiso 1 1 calc R . . B27 B 0.5978(4) 0.5197(2) -0.1816(4) 0.0266(8) Uani 1 1 d . . . H27 H 0.5669 0.5016 -0.2766 0.032 Uiso 1 1 calc R . . B28 B 0.6309(4) 0.6457(2) 0.2734(4) 0.0221(7) Uani 1 1 d . . . H28 H 0.5367 0.6657 0.2352 0.027 Uiso 1 1 calc R . . B29 B 0.7814(4) 0.67362(19) 0.2229(4) 0.0216(7) Uani 1 1 d . . . H29 H 0.7888 0.7127 0.1519 0.026 Uiso 1 1 calc R . . B30 B 0.8891(4) 0.60500(19) 0.2409(4) 0.0229(8) Uani 1 1 d . . . H30 H 0.9677 0.5976 0.1802 0.027 Uiso 1 1 calc R . . B31 B 0.9124(4) 0.5846(2) 0.4025(4) 0.0249(8) Uani 1 1 d . . . H31 H 1.0043 0.5633 0.4440 0.030 Uiso 1 1 calc R . . B32 B 0.7665(4) 0.5588(2) 0.4527(4) 0.0277(9) Uani 1 1 d . . . H32 H 0.7612 0.5208 0.5262 0.033 Uiso 1 1 calc R . . B33 B 0.6583(4) 0.6254(2) 0.4332(4) 0.0259(8) Uani 1 1 d . . . H33 H 0.5809 0.6315 0.4957 0.031 Uiso 1 1 calc R . . B34 B 0.7385(4) 0.6931(2) 0.3733(4) 0.0242(8) Uani 1 1 d . . . H34 H 0.7154 0.7448 0.3973 0.029 Uiso 1 1 calc R . . B35 B 0.8975(4) 0.6679(2) 0.3544(4) 0.0261(8) Uani 1 1 d . . . H35 H 0.9800 0.7026 0.3658 0.031 Uiso 1 1 calc R . . B36 B 0.8210(4) 0.6392(2) 0.4842(4) 0.0265(8) Uani 1 1 d . . . H36 H 0.8523 0.6554 0.5804 0.032 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 Ag1 0.0613(2) 0.03999(19) 0.02420(15) 0.00373(13) -0.00564(13) -0.00166(16) Co1 0.0172(2) 0.0166(2) 0.0208(2) -0.00011(18) 0.00000(15) 0.00026(16) N1 0.0348(17) 0.051(2) 0.0252(16) 0.0090(15) 0.0003(13) 0.0087(16) C1 0.0236(16) 0.038(2) 0.035(2) 0.0055(19) 0.0033(15) 0.0010(17) B1 0.0194(17) 0.0224(19) 0.029(2) 0.0018(16) 0.0038(15) 0.0019(14) Ag2 0.02774(16) 0.0476(2) 0.0744(3) 0.00636(19) -0.00191(16) -0.00419(14) Co2 0.0187(2) 0.0164(2) 0.0190(2) 0.00027(17) -0.00106(16) -0.00018(17) N2 0.0361(18) 0.038(2) 0.0269(18) -0.0053(14) -0.0017(14) -0.0034(15) C2 0.0263(18) 0.049(3) 0.029(2) 0.0074(18) -0.0038(15) -0.0024(17) B2 0.0224(18) 0.0207(18) 0.0254(19) -0.0033(15) -0.0005(15) -0.0030(14) N3 0.0281(18) 0.0339(19) 0.045(2) 0.0033(15) 0.0051(15) 0.0006(14) C3 0.0326(19) 0.031(2) 0.0238(17) 0.0041(15) -0.0061(14) -0.0071(15) B3 0.0222(17) 0.0197(18) 0.0225(17) 0.0013(16) 0.0000(14) 0.0026(15) N4 0.0288(17) 0.0335(19) 0.042(2) 0.0072(16) 0.0042(15) 0.0063(15) C4 0.039(2) 0.026(2) 0.0294(19) 0.0008(15) -0.0053(16) -0.0068(16) B4 0.0276(19) 0.028(2) 0.0228(19) 0.0010(16) 0.0003(15) -0.0012(17) C5 0.0329(19) 0.030(2) 0.0319(19) -0.0037(16) -0.0075(16) -0.0005(16) B5 0.0243(19) 0.0234(19) 0.027(2) 0.0024(16) -0.0039(16) 0.0006(16) C6 0.0295(18) 0.030(2) 0.0297(19) -0.0073(15) 0.0000(15) -0.0025(15) B6 0.0200(18) 0.027(2) 0.030(2) 0.0014(17) -0.0003(15) -0.0025(16) C7 0.035(2) 0.036(2) 0.031(2) 0.0057(17) 0.0039(16) 0.0087(17) B7 0.0222(18) 0.0239(19) 0.027(2) 0.0005(16) 0.0006(15) 0.0006(15) C8 0.034(2) 0.059(3) 0.042(2) -0.010(2) -0.0020(19) -0.003(2) B8 0.0197(17) 0.0247(19) 0.0265(19) 0.0028(16) -0.0014(15) 0.0020(15) C9 0.032(2) 0.054(3) 0.045(3) 0.008(2) 0.0055(19) -0.0082(19) B9 0.0186(17) 0.026(2) 0.029(2) 0.0015(17) -0.0046(15) 0.0006(15) C10 0.0261(18) 0.049(3) 0.033(2) 0.0060(19) 0.0020(15) -0.0083(18) B10 0.0189(17) 0.0223(18) 0.0253(18) -0.0024(15) 0.0021(14) 0.0032(15) C11 0.030(2) 0.058(3) 0.036(2) -0.005(2) -0.0054(17) -0.004(2) B11 0.0193(17) 0.0259(19) 0.0205(17) 0.0013(15) -0.0019(14) 0.0005(15) C12 0.040(2) 0.033(2) 0.032(2) 0.0059(17) 0.0094(17) 0.0022(18) B12 0.0223(17) 0.0255(19) 0.0251(19) -0.0049(17) -0.0002(14) 0.0018(16) C13 0.0213(17) 0.0205(17) 0.037(2) -0.0030(15) -0.0025(15) -0.0005(13) B13 0.0220(18) 0.031(2) 0.040(2) -0.007(2) -0.0096(17) 0.0016(17) C14 0.0198(15) 0.0229(18) 0.0287(17) 0.0033(14) 0.0015(13) 0.0008(13) B14 0.0160(17) 0.028(2) 0.050(3) -0.0013(19) 0.0031(17) -0.0044(16) C15 0.0168(15) 0.0191(15) 0.0253(16) 0.0003(13) -0.0015(12) 0.0020(12) B15 0.0188(17) 0.026(2) 0.038(2) 0.0025(17) 0.0044(16) 0.0006(15) C16 0.0242(16) 0.0185(15) 0.0220(16) 0.0018(13) -0.0001(13) 0.0024(13) B16 0.0221(18) 0.0217(18) 0.031(2) 0.0020(16) 0.0033(15) 0.0039(15) C17 0.0258(16) 0.0217(17) 0.0185(15) 0.0030(13) -0.0015(13) -0.0029(13) B17 0.0240(19) 0.028(2) 0.028(2) -0.0013(17) -0.0042(16) 0.0045(16) C18 0.0233(15) 0.0202(16) 0.0222(15) -0.0030(14) -0.0041(12) 0.0001(14) B18 0.0212(18) 0.024(2) 0.036(2) 0.0006(18) -0.0049(16) 0.0028(16) C19 0.0208(15) 0.0227(16) 0.0208(16) 0.0010(13) -0.0033(13) -0.0037(13) B19 0.0255(18) 0.0230(19) 0.0220(18) 0.0010(15) 0.0042(15) 0.0003(15) C20 0.0189(15) 0.0210(16) 0.0241(16) -0.0004(14) -0.0035(12) 0.0019(13) B20 0.0265(19) 0.0200(18) 0.0236(18) 0.0005(15) -0.0013(15) 0.0037(15) B21 0.0234(18) 0.030(2) 0.0210(18) 0.0005(15) -0.0019(15) 0.0012(15) B22 0.028(2) 0.031(2) 0.0230(19) 0.0005(16) -0.0038(16) -0.0087(17) B23 0.0243(18) 0.030(2) 0.0234(19) 0.0005(17) -0.0034(15) 0.0026(17) B24 0.034(2) 0.0233(19) 0.0228(19) 0.0002(15) 0.0045(16) 0.0003(16) B25 0.0241(18) 0.027(2) 0.0245(18) -0.0045(16) -0.0007(15) -0.0007(16) B26 0.030(2) 0.0211(18) 0.0244(19) -0.0019(15) -0.0013(16) -0.0019(16) B27 0.033(2) 0.024(2) 0.0231(19) -0.0026(16) 0.0013(16) -0.0011(17) B28 0.0198(17) 0.0230(18) 0.0232(18) -0.0017(15) -0.0003(14) 0.0003(14) B29 0.0211(17) 0.0189(17) 0.0245(18) -0.0018(15) -0.0004(14) 0.0022(14) B30 0.0196(17) 0.0198(18) 0.029(2) -0.0021(15) 0.0014(15) -0.0018(14) B31 0.0256(18) 0.0252(19) 0.0227(18) -0.0005(16) -0.0038(15) -0.0006(17) B32 0.038(2) 0.026(2) 0.0179(17) 0.0026(15) -0.0022(16) -0.0009(17) B33 0.030(2) 0.0268(19) 0.0205(18) -0.0026(16) 0.0025(16) -0.0020(17) B34 0.0251(19) 0.0217(18) 0.0260(19) -0.0027(15) 0.0028(15) -0.0027(15) B35 0.0233(18) 0.0241(19) 0.030(2) -0.0016(16) -0.0016(15) 0.0005(16) B36 0.029(2) 0.026(2) 0.0234(19) -0.0036(15) -0.0057(16) -0.0016(16) _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 2.156(3) . ? Ag1 N2 2.174(3) . ? Co1 C16 2.035(3) . ? Co1 C15 2.041(3) . ? Co1 C14 2.043(3) . ? Co1 C13 2.045(4) . ? Co1 B10 2.081(4) . ? Co1 B1 2.090(4) . ? Co1 B12 2.102(4) . ? Co1 B3 2.105(4) . ? Co1 B11 2.109(4) . ? Co1 B2 2.121(4) . ? N1 C1 1.129(5) . ? C1 C2 1.466(5) . ? B1 C15 1.705(5) . ? B1 B6 1.787(6) . ? B1 B7 1.804(5) . ? B1 B2 1.805(6) . ? Ag2 N4 2.130(3) . ? Ag2 N3 2.151(4) . ? Co2 C20 2.029(4) . ? Co2 C17 2.038(3) . ? Co2 C19 2.041(3) . ? Co2 C18 2.050(3) . ? Co2 B28 2.086(4) . ? Co2 B19 2.103(4) . ? Co2 B21 2.104(4) . ? Co2 B30 2.110(4) . ? Co2 B20 2.119(4) . ? Co2 B29 2.120(4) . ? N2 C6 1.140(5) . ? C2 C3 1.530(6) . ? B2 B6 1.795(6) . ? B2 B5 1.808(6) . ? B2 B3 1.810(5) . ? N3 C12 1.133(5) . ? C3 C4 1.519(6) 1_554 ? B3 C16 1.707(5) . ? B3 B5 1.778(6) . ? B3 B4 1.793(6) . ? N4 C7 1.126(5) 1_455 ? C4 C3 1.519(6) 1_556 ? C4 C5 1.540(6) . ? B4 C16 1.707(5) . ? B4 B5 1.767(6) . ? B4 B9 1.771(6) . ? B4 B8 1.772(6) . ? C5 C6 1.462(5) . ? B5 B9 1.774(6) . ? B5 B6 1.780(6) . ? B6 B7 1.764(6) . ? B6 B9 1.776(6) . ? C7 N4 1.126(5) 1_655 ? C7 C8 1.463(6) . ? B7 C15 1.690(5) . ? B7 B8 1.771(6) . ? B7 B9 1.776(6) . ? C8 C9 1.508(7) . ? B8 C16 1.722(5) . ? B8 C15 1.724(5) . ? B8 B9 1.771(6) . ? C9 C10 1.530(8) . ? C10 C11 1.492(6) . ? B10 C14 1.695(5) . ? B10 B16 1.793(6) . ? B10 B15 1.805(6) . ? B10 B11 1.817(6) . ? C11 C12 1.480(6) . ? B11 B12 1.786(6) . ? B11 B16 1.788(5) . ? B11 B17 1.799(6) . ? B12 C13 1.717(6) . ? B12 B17 1.773(6) . ? B12 B13 1.806(6) . ? C13 C14 1.613(5) . ? C13 B13 1.705(6) . ? C13 B14 1.719(5) . ? B13 B17 1.762(7) . ? B13 B18 1.763(6) . ? B13 B14 1.769(7) . ? C14 B15 1.698(5) . ? C14 B14 1.738(6) . ? B14 B15 1.775(6) . ? B14 B18 1.781(6) . ? C15 C16 1.626(5) . ? B15 B16 1.784(6) . ? B15 B18 1.799(6) . ? B16 B18 1.778(6) . ? B16 B17 1.791(6) . ? C17 C18 1.604(5) . ? C17 B33 1.696(5) . ? C17 B28 1.712(5) . ? C17 B32 1.729(5) . ? B17 B18 1.760(6) . ? C18 B31 1.701(5) . ? C18 B30 1.712(5) . ? C18 B32 1.722(5) . ? C19 C20 1.630(5) . ? C19 B21 1.697(5) . ? C19 B26 1.702(5) . ? C19 B22 1.708(5) . ? B19 C20 1.713(5) . ? B19 B24 1.771(6) . ? B19 B25 1.785(6) . ? B19 B20 1.813(6) . ? C20 B25 1.680(6) . ? C20 B26 1.721(5) . ? B20 B23 1.799(6) . ? B20 B21 1.800(6) . ? B20 B24 1.810(6) . ? B21 B23 1.773(6) . ? B21 B22 1.795(6) . ? B22 B26 1.761(6) . ? B22 B23 1.771(6) . ? B22 B27 1.780(6) . ? B23 B24 1.783(6) . ? B23 B27 1.787(6) . ? B24 B25 1.783(6) . ? B24 B27 1.784(6) . ? B25 B26 1.769(6) . ? B25 B27 1.786(6) . ? B26 B27 1.775(6) . ? B28 B34 1.783(5) . ? B28 B33 1.789(6) . ? B28 B29 1.821(5) . ? B29 B34 1.788(6) . ? B29 B35 1.801(6) . ? B29 B30 1.803(5) . ? B30 B35 1.780(6) . ? B30 B31 1.805(6) . ? B31 B32 1.763(6) . ? B31 B36 1.769(6) . ? B31 B35 1.782(6) . ? B32 B36 1.763(6) . ? B32 B33 1.776(6) . ? B33 B34 1.776(6) . ? B33 B36 1.778(6) . ? B34 B35 1.785(6) . ? B34 B36 1.798(6) . ? B35 B36 1.794(6) . ? 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 N2 148.80(16) . . ? C16 Co1 C15 47.02(14) . . ? C16 Co1 C14 98.34(14) . . ? C15 Co1 C14 131.06(14) . . ? C16 Co1 C13 99.84(15) . . ? C15 Co1 C13 99.12(14) . . ? C14 Co1 C13 46.48(15) . . ? C16 Co1 B10 128.83(15) . . ? C15 Co1 B10 175.42(15) . . ? C14 Co1 B10 48.52(15) . . ? C13 Co1 B10 83.25(15) . . ? C16 Co1 B1 83.94(15) . . ? C15 Co1 B1 48.73(14) . . ? C14 Co1 B1 175.89(16) . . ? C13 Co1 B1 129.85(16) . . ? B10 Co1 B1 132.13(16) . . ? C16 Co1 B12 132.15(16) . . ? C15 Co1 B12 96.82(15) . . ? C14 Co1 B12 83.74(15) . . ? C13 Co1 B12 48.90(16) . . ? B10 Co1 B12 87.70(16) . . ? B1 Co1 B12 92.19(16) . . ? C16 Co1 B3 48.67(14) . . ? C15 Co1 B3 83.62(14) . . ? C14 Co1 B3 96.58(15) . . ? C13 Co1 B3 131.85(16) . . ? B10 Co1 B3 91.87(15) . . ? B1 Co1 B3 87.50(15) . . ? B12 Co1 B3 179.09(17) . . ? C16 Co1 B11 176.80(15) . . ? C15 Co1 B11 132.60(15) . . ? C14 Co1 B11 83.93(15) . . ? C13 Co1 B11 83.36(15) . . ? B10 Co1 B11 51.40(16) . . ? B1 Co1 B11 93.93(15) . . ? B12 Co1 B11 50.18(16) . . ? B3 Co1 B11 128.98(15) . . ? C16 Co1 B2 83.99(15) . . ? C15 Co1 B2 83.86(15) . . ? C14 Co1 B2 132.72(15) . . ? C13 Co1 B2 176.13(16) . . ? B10 Co1 B2 93.95(16) . . ? B1 Co1 B2 50.77(16) . . ? B12 Co1 B2 128.51(16) . . ? B3 Co1 B2 50.71(15) . . ? B11 Co1 B2 92.81(15) . . ? C1 N1 Ag1 177.0(4) . . ? N1 C1 C2 176.9(4) . . ? C15 B1 B6 102.5(3) . . ? C15 B1 B7 57.5(2) . . ? B6 B1 B7 58.8(2) . . ? C15 B1 B2 104.8(3) . . ? B6 B1 B2 59.9(2) . . ? B7 B1 B2 107.5(3) . . ? C15 B1 Co1 64.14(17) . . ? B6 B1 Co1 117.4(3) . . ? B7 B1 Co1 116.7(2) . . ? B2 B1 Co1 65.51(18) . . ? N4 Ag2 N3 157.33(14) . . ? C20 Co2 C17 128.02(14) . . ? C20 Co2 C19 47.21(14) . . ? C17 Co2 C19 97.00(14) . . ? C20 Co2 C18 97.54(14) . . ? C17 Co2 C18 46.20(14) . . ? C19 Co2 C18 100.69(14) . . ? C20 Co2 B28 173.68(15) . . ? C17 Co2 B28 49.05(15) . . ? C19 Co2 B28 126.48(15) . . ? C18 Co2 B28 83.45(14) . . ? C20 Co2 B19 48.95(15) . . ? C17 Co2 B19 173.80(15) . . ? C19 Co2 B19 83.89(15) . . ? C18 Co2 B19 127.60(15) . . ? B28 Co2 B19 134.64(16) . . ? C20 Co2 B21 83.52(15) . . ? C17 Co2 B21 98.14(15) . . ? C19 Co2 B21 48.29(15) . . ? C18 Co2 B21 134.12(15) . . ? B28 Co2 B21 91.30(15) . . ? B19 Co2 B21 87.05(16) . . ? C20 Co2 B30 97.79(14) . . ? C17 Co2 B30 83.27(15) . . ? C19 Co2 B30 134.39(15) . . ? C18 Co2 B30 48.58(15) . . ? B28 Co2 B30 87.55(15) . . ? B19 Co2 B30 91.72(16) . . ? B21 Co2 B30 176.91(16) . . ? C20 Co2 B20 84.35(15) . . ? C17 Co2 B20 135.31(15) . . ? C19 Co2 B20 83.90(15) . . ? C18 Co2 B20 175.13(15) . . ? B28 Co2 B20 95.18(15) . . ? B19 Co2 B20 50.85(15) . . ? B21 Co2 B20 50.46(16) . . ? B30 Co2 B20 126.79(16) . . ? C20 Co2 B29 134.96(14) . . ? C17 Co2 B29 84.29(14) . . ? C19 Co2 B29 175.06(14) . . ? C18 Co2 B29 83.66(15) . . ? B28 Co2 B29 51.31(15) . . ? B19 Co2 B29 95.34(16) . . ? B21 Co2 B29 126.84(15) . . ? B30 Co2 B29 50.45(15) . . ? B20 Co2 B29 91.83(16) . . ? C6 N2 Ag1 146.8(4) . . ? C1 C2 C3 111.3(3) . . ? B6 B2 B1 59.5(2) . . ? B6 B2 B5 59.2(2) . . ? B1 B2 B5 106.7(3) . . ? B6 B2 B3 105.9(3) . . ? B1 B2 B3 106.7(3) . . ? B5 B2 B3 58.9(2) . . ? B6 B2 Co1 115.5(2) . . ? B1 B2 Co1 63.72(17) . . ? B5 B2 Co1 115.6(2) . . ? B3 B2 Co1 64.18(17) . . ? C12 N3 Ag2 160.3(4) . . ? C4 C3 C2 112.2(3) 1_554 . ? C16 B3 B5 103.4(3) . . ? C16 B3 B4 58.3(2) . . ? B5 B3 B4 59.3(2) . . ? C16 B3 B2 104.5(3) . . ? B5 B3 B2 60.5(2) . . ? B4 B3 B2 108.3(3) . . ? C16 B3 Co1 63.53(17) . . ? B5 B3 Co1 117.8(2) . . ? B4 B3 Co1 117.1(2) . . ? B2 B3 Co1 65.11(17) . . ? C7 N4 Ag2 168.0(3) 1_455 . ? C3 C4 C5 113.3(3) 1_556 . ? C16 B4 B5 103.9(3) . . ? C16 B4 B9 104.6(3) . . ? B5 B4 B9 60.2(2) . . ? C16 B4 B8 59.3(2) . . ? B5 B4 B8 108.3(3) . . ? B9 B4 B8 60.0(2) . . ? C16 B4 B3 58.3(2) . . ? B5 B4 B3 59.9(2) . . ? B9 B4 B3 108.4(3) . . ? B8 B4 B3 108.8(3) . . ? C6 C5 C4 112.7(3) . . ? B4 B5 B9 60.0(2) . . ? B4 B5 B3 60.8(2) . . ? B9 B5 B3 108.9(3) . . ? B4 B5 B6 107.7(3) . . ? B9 B5 B6 60.0(2) . . ? B3 B5 B6 107.9(3) . . ? B4 B5 B2 109.5(3) . . ? B9 B5 B2 109.2(3) . . ? B3 B5 B2 60.6(2) . . ? B6 B5 B2 60.0(2) . . ? N2 C6 C5 178.4(4) . . ? B7 B6 B9 60.2(2) . . ? B7 B6 B5 108.0(3) . . ? B9 B6 B5 59.8(2) . . ? B7 B6 B1 61.0(2) . . ? B9 B6 B1 109.6(3) . . ? B5 B6 B1 108.7(3) . . ? B7 B6 B2 109.7(3) . . ? B9 B6 B2 109.7(3) . . ? B5 B6 B2 60.8(2) . . ? B1 B6 B2 60.5(2) . . ? N4 C7 C8 178.0(5) 1_655 . ? C15 B7 B6 104.1(3) . . ? C15 B7 B8 59.7(2) . . ? B6 B7 B8 108.2(3) . . ? C15 B7 B9 105.0(3) . . ? B6 B7 B9 60.2(2) . . ? B8 B7 B9 59.9(2) . . ? C15 B7 B1 58.3(2) . . ? B6 B7 B1 60.1(2) . . ? B8 B7 B1 109.1(3) . . ? B9 B7 B1 108.8(3) . . ? C7 C8 C9 112.9(4) . . ? C16 B8 C15 56.3(2) . . ? C16 B8 B9 104.0(3) . . ? C15 B8 B9 103.9(3) . . ? C16 B8 B7 103.3(3) . . ? C15 B8 B7 57.8(2) . . ? B9 B8 B7 60.2(2) . . ? C16 B8 B4 58.5(2) . . ? C15 B8 B4 103.8(3) . . ? B9 B8 B4 60.0(2) . . ? B7 B8 B4 107.8(3) . . ? C8 C9 C10 113.7(4) . . ? B8 B9 B4 60.0(2) . . ? B8 B9 B5 108.0(3) . . ? B4 B9 B5 59.8(2) . . ? B8 B9 B7 59.9(2) . . ? B4 B9 B7 107.6(3) . . ? B5 B9 B7 107.8(3) . . ? B8 B9 B6 107.7(3) . . ? B4 B9 B6 107.7(3) . . ? B5 B9 B6 60.2(2) . . ? B7 B9 B6 59.6(2) . . ? C11 C10 C9 115.6(4) . . ? C14 B10 B16 103.1(3) . . ? C14 B10 B15 58.0(2) . . ? B16 B10 B15 59.5(2) . . ? C14 B10 B11 104.5(3) . . ? B16 B10 B11 59.4(2) . . ? B15 B10 B11 107.4(3) . . ? C14 B10 Co1 64.59(17) . . ? B16 B10 Co1 117.2(2) . . ? B15 B10 Co1 117.6(2) . . ? B11 B10 Co1 65.12(17) . . ? C12 C11 C10 112.0(4) . . ? B12 B11 B16 107.1(3) . . ? B12 B11 B17 59.3(2) . . ? B16 B11 B17 59.9(2) . . ? B12 B11 B10 107.1(3) . . ? B16 B11 B10 59.6(2) . . ? B17 B11 B10 107.2(3) . . ? B12 B11 Co1 64.69(19) . . ? B16 B11 Co1 116.1(2) . . ? B17 B11 Co1 116.5(3) . . ? B10 B11 Co1 63.48(17) . . ? N3 C12 C11 176.3(5) . . ? C13 B12 B17 102.8(3) . . ? C13 B12 B11 104.1(3) . . ? B17 B12 B11 60.7(2) . . ? C13 B12 B13 57.8(2) . . ? B17 B12 B13 59.0(2) . . ? B11 B12 B13 107.9(3) . . ? C13 B12 Co1 63.83(18) . . ? B17 B12 Co1 118.1(2) . . ? B11 B12 Co1 65.13(18) . . ? B13 B12 Co1 117.0(3) . . ? C14 C13 B13 112.2(3) . . ? C14 C13 B12 112.3(3) . . ? B13 C13 B12 63.7(3) . . ? C14 C13 B14 62.8(2) . . ? B13 C13 B14 62.2(3) . . ? B12 C13 B14 115.9(3) . . ? C14 C13 Co1 66.70(18) . . ? B13 C13 Co1 125.4(3) . . ? B12 C13 Co1 67.27(18) . . ? B14 C13 Co1 125.7(3) . . ? C13 B13 B17 103.7(3) . . ? C13 B13 B18 104.6(3) . . ? B17 B13 B18 59.9(2) . . ? C13 B13 B14 59.3(2) . . ? B17 B13 B14 108.7(3) . . ? B18 B13 B14 60.6(3) . . ? C13 B13 B12 58.5(2) . . ? B17 B13 B12 59.6(2) . . ? B18 B13 B12 107.9(3) . . ? B14 B13 B12 109.1(3) . . ? C13 C14 B10 111.9(3) . . ? C13 C14 B15 111.2(3) . . ? B10 C14 B15 64.3(2) . . ? C13 C14 B14 61.6(2) . . ? B10 C14 B14 116.0(3) . . ? B15 C14 B14 62.2(2) . . ? C13 C14 Co1 66.82(17) . . ? B10 C14 Co1 66.89(17) . . ? B15 C14 Co1 125.3(2) . . ? B14 C14 Co1 124.7(3) . . ? C13 B14 C14 55.6(2) . . ? C13 B14 B13 58.5(2) . . ? C14 B14 B13 103.5(3) . . ? C13 B14 B15 102.9(3) . . ? C14 B14 B15 57.8(2) . . ? B13 B14 B15 108.2(3) . . ? C13 B14 B18 103.2(3) . . ? C14 B14 B18 103.7(3) . . ? B13 B14 B18 59.6(3) . . ? B15 B14 B18 60.8(3) . . ? C16 C15 B7 111.4(3) . . ? C16 C15 B1 111.8(3) . . ? B7 C15 B1 64.2(2) . . ? C16 C15 B8 61.8(2) . . ? B7 C15 B8 62.5(2) . . ? B1 C15 B8 116.3(3) . . ? C16 C15 Co1 66.30(17) . . ? B7 C15 Co1 125.4(2) . . ? B1 C15 Co1 67.13(17) . . ? B8 C15 Co1 124.6(2) . . ? C14 B15 B14 60.0(2) . . ? C14 B15 B16 103.4(3) . . ? B14 B15 B16 107.7(3) . . ? C14 B15 B18 104.5(3) . . ? B14 B15 B18 59.8(3) . . ? B16 B15 B18 59.5(2) . . ? C14 B15 B10 57.8(2) . . ? B14 B15 B10 108.8(3) . . ? B16 B15 B10 59.9(2) . . ? B18 B15 B10 107.8(3) . . ? C15 C16 B4 111.3(3) . . ? C15 C16 B3 112.1(3) . . ? B4 C16 B3 63.4(2) . . ? C15 C16 B8 61.9(2) . . ? B4 C16 B8 62.2(2) . . ? B3 C16 B8 115.4(3) . . ? C15 C16 Co1 66.68(17) . . ? B4 C16 Co1 125.4(2) . . ? B3 C16 Co1 67.80(17) . . ? B8 C16 Co1 125.0(2) . . ? B18 B16 B15 60.7(2) . . ? B18 B16 B11 108.8(3) . . ? B15 B16 B11 109.6(3) . . ? B18 B16 B17 59.1(2) . . ? B15 B16 B17 107.8(3) . . ? B11 B16 B17 60.3(2) . . ? B18 B16 B10 109.3(3) . . ? B15 B16 B10 60.6(2) . . ? B11 B16 B10 61.0(2) . . ? B17 B16 B10 108.6(3) . . ? C18 C17 B33 111.4(3) . . ? C18 C17 B28 112.2(3) . . ? B33 C17 B28 63.3(2) . . ? C18 C17 B32 62.1(2) . . ? B33 C17 B32 62.4(2) . . ? B28 C17 B32 115.8(3) . . ? C18 C17 Co2 67.29(17) . . ? B33 C17 Co2 124.6(2) . . ? B28 C17 Co2 66.93(17) . . ? B32 C17 Co2 125.6(2) . . ? B18 B17 B13 60.1(2) . . ? B18 B17 B12 109.6(3) . . ? B13 B17 B12 61.5(2) . . ? B18 B17 B16 60.1(2) . . ? B13 B17 B16 107.6(3) . . ? B12 B17 B16 107.6(3) . . ? B18 B17 B11 109.1(3) . . ? B13 B17 B11 109.3(3) . . ? B12 B17 B11 60.0(2) . . ? B16 B17 B11 59.7(2) . . ? C17 C18 B31 111.9(3) . . ? C17 C18 B30 112.4(3) . . ? B31 C18 B30 63.9(2) . . ? C17 C18 B32 62.5(2) . . ? B31 C18 B32 62.0(2) . . ? B30 C18 B32 115.8(3) . . ? C17 C18 Co2 66.51(17) . . ? B31 C18 Co2 125.6(2) . . ? B30 C18 Co2 67.54(18) . . ? B32 C18 Co2 125.3(2) . . ? B17 B18 B13 60.0(3) . . ? B17 B18 B16 60.8(2) . . ? B13 B18 B16 108.2(3) . . ? B17 B18 B14 108.2(3) . . ? B13 B18 B14 59.9(3) . . ? B16 B18 B14 107.7(3) . . ? B17 B18 B15 108.5(3) . . ? B13 B18 B15 107.3(3) . . ? B16 B18 B15 59.8(2) . . ? B14 B18 B15 59.4(2) . . ? C20 C19 B21 111.7(3) . . ? C20 C19 B26 62.2(2) . . ? B21 C19 B26 115.4(3) . . ? C20 C19 B22 111.6(3) . . ? B21 C19 B22 63.6(2) . . ? B26 C19 B22 62.2(2) . . ? C20 C19 Co2 66.01(17) . . ? B21 C19 Co2 67.79(18) . . ? B26 C19 Co2 124.6(2) . . ? B22 C19 Co2 125.6(2) . . ? C20 B19 B24 103.5(3) . . ? C20 B19 B25 57.3(2) . . ? B24 B19 B25 60.2(2) . . ? C20 B19 B20 104.4(3) . . ? B24 B19 B20 60.7(2) . . ? B25 B19 B20 108.6(3) . . ? C20 B19 Co2 63.29(17) . . ? B24 B19 Co2 117.8(2) . . ? B25 B19 Co2 116.1(2) . . ? B20 B19 Co2 65.04(18) . . ? C19 C20 B25 111.2(3) . . ? C19 C20 B19 111.9(3) . . ? B25 C20 B19 63.5(2) . . ? C19 C20 B26 61.0(2) . . ? B25 C20 B26 62.7(2) . . ? B19 C20 B26 115.3(3) . . ? C19 C20 Co2 66.78(17) . . ? B25 C20 Co2 125.6(2) . . ? B19 C20 Co2 67.76(18) . . ? B26 C20 Co2 124.2(2) . . ? B23 B20 B21 59.0(2) . . ? B23 B20 B24 59.2(2) . . ? B21 B20 B24 105.9(3) . . ? B23 B20 B19 105.9(3) . . ? B21 B20 B19 106.6(3) . . ? B24 B20 B19 58.5(2) . . ? B23 B20 Co2 115.8(2) . . ? B21 B20 Co2 64.34(18) . . ? B24 B20 Co2 115.2(2) . . ? B19 B20 Co2 64.11(17) . . ? C19 B21 B23 103.8(3) . . ? C19 B21 B22 58.5(2) . . ? B23 B21 B22 59.5(2) . . ? C19 B21 B20 105.4(3) . . ? B23 B21 B20 60.5(2) . . ? B22 B21 B20 108.8(3) . . ? C19 B21 Co2 63.92(17) . . ? B23 B21 Co2 117.8(2) . . ? B22 B21 Co2 117.6(2) . . ? B20 B21 Co2 65.20(18) . . ? C19 B22 B26 58.7(2) . . ? C19 B22 B23 103.4(3) . . ? B26 B22 B23 108.1(3) . . ? C19 B22 B27 104.5(3) . . ? B26 B22 B27 60.2(2) . . ? B23 B22 B27 60.4(2) . . ? C19 B22 B21 57.9(2) . . ? B26 B22 B21 107.8(3) . . ? B23 B22 B21 59.6(2) . . ? B27 B22 B21 108.2(3) . . ? B22 B23 B21 60.9(2) . . ? B22 B23 B24 108.1(3) . . ? B21 B23 B24 108.3(3) . . ? B22 B23 B27 60.0(2) . . ? B21 B23 B27 108.9(3) . . ? B24 B23 B27 60.0(2) . . ? B22 B23 B20 110.0(3) . . ? B21 B23 B20 60.5(2) . . ? B24 B23 B20 60.7(2) . . ? B27 B23 B20 109.8(3) . . ? B19 B24 B23 108.4(3) . . ? B19 B24 B25 60.3(2) . . ? B23 B24 B25 107.4(3) . . ? B19 B24 B27 109.3(3) . . ? B23 B24 B27 60.1(2) . . ? B25 B24 B27 60.1(2) . . ? B19 B24 B20 60.8(2) . . ? B23 B24 B20 60.1(2) . . ? B25 B24 B20 108.8(3) . . ? B27 B24 B20 109.4(3) . . ? C20 B25 B26 59.8(2) . . ? C20 B25 B24 104.4(3) . . ? B26 B25 B24 107.8(3) . . ? C20 B25 B19 59.2(2) . . ? B26 B25 B19 109.5(3) . . ? B24 B25 B19 59.5(2) . . ? C20 B25 B27 105.6(3) . . ? B26 B25 B27 59.9(2) . . ? B24 B25 B27 60.0(2) . . ? B19 B25 B27 108.6(3) . . ? C19 B26 C20 56.9(2) . . ? C19 B26 B22 59.1(2) . . ? C20 B26 B22 104.9(3) . . ? C19 B26 B25 103.8(3) . . ? C20 B26 B25 57.5(2) . . ? B22 B26 B25 108.6(3) . . ? C19 B26 B27 104.9(3) . . ? C20 B26 B27 104.3(3) . . ? B22 B26 B27 60.5(2) . . ? B25 B26 B27 60.5(2) . . ? B26 B27 B22 59.4(2) . . ? B26 B27 B24 107.5(3) . . ? B22 B27 B24 107.6(3) . . ? B26 B27 B25 59.6(2) . . ? B22 B27 B25 107.0(3) . . ? B24 B27 B25 59.9(2) . . ? B26 B27 B23 106.7(3) . . ? B22 B27 B23 59.5(2) . . ? B24 B27 B23 59.9(2) . . ? B25 B27 B23 107.1(3) . . ? C17 B28 B34 103.2(3) . . ? C17 B28 B33 57.9(2) . . ? B34 B28 B33 59.6(2) . . ? C17 B28 B29 104.3(3) . . ? B34 B28 B29 59.5(2) . . ? B33 B28 B29 107.6(3) . . ? C17 B28 Co2 64.03(17) . . ? B34 B28 Co2 117.3(2) . . ? B33 B28 Co2 117.2(2) . . ? B29 B28 Co2 65.31(17) . . ? B34 B29 B35 59.7(2) . . ? B34 B29 B30 106.5(3) . . ? B35 B29 B30 59.2(2) . . ? B34 B29 B28 59.2(2) . . ? B35 B29 B28 106.7(3) . . ? B30 B29 B28 106.5(3) . . ? B34 B29 Co2 115.5(2) . . ? B35 B29 Co2 116.2(2) . . ? B30 B29 Co2 64.50(17) . . ? B28 B29 Co2 63.38(17) . . ? C18 B30 B35 103.3(3) . . ? C18 B30 B29 104.6(3) . . ? B35 B30 B29 60.4(2) . . ? C18 B30 B31 57.8(2) . . ? B35 B30 B31 59.6(2) . . ? B29 B30 B31 108.2(3) . . ? C18 B30 Co2 63.88(16) . . ? B35 B30 Co2 117.7(2) . . ? B29 B30 Co2 65.05(17) . . ? B31 B30 Co2 116.9(2) . . ? C18 B31 B32 59.6(2) . . ? C18 B31 B36 104.5(3) . . ? B32 B31 B36 59.9(2) . . ? C18 B31 B35 103.7(3) . . ? B32 B31 B35 108.7(3) . . ? B36 B31 B35 60.7(2) . . ? C18 B31 B30 58.4(2) . . ? B32 B31 B30 109.2(3) . . ? B36 B31 B30 108.4(3) . . ? B35 B31 B30 59.5(2) . . ? C18 B32 C17 55.4(2) . . ? C18 B32 B36 103.9(3) . . ? C17 B32 B36 104.0(3) . . ? C18 B32 B31 58.4(2) . . ? C17 B32 B31 103.3(3) . . ? B36 B32 B31 60.2(2) . . ? C18 B32 B33 102.4(3) . . ? C17 B32 B33 57.9(2) . . ? B36 B32 B33 60.3(2) . . ? B31 B32 B33 107.7(3) . . ? C17 B33 B32 59.7(2) . . ? C17 B33 B34 104.1(3) . . ? B32 B33 B34 108.4(3) . . ? C17 B33 B36 104.7(3) . . ? B32 B33 B36 59.5(2) . . ? B34 B33 B36 60.8(2) . . ? C17 B33 B28 58.8(2) . . ? B32 B33 B28 109.8(3) . . ? B34 B33 B28 60.0(2) . . ? B36 B33 B28 109.4(3) . . ? B33 B34 B28 60.3(2) . . ? B33 B34 B35 107.8(3) . . ? B28 B34 B35 109.0(3) . . ? B33 B34 B29 109.6(3) . . ? B28 B34 B29 61.3(2) . . ? B35 B34 B29 60.5(2) . . ? B33 B34 B36 59.7(2) . . ? B28 B34 B36 108.7(3) . . ? B35 B34 B36 60.1(2) . . ? B29 B34 B36 109.5(3) . . ? B30 B35 B31 60.9(2) . . ? B30 B35 B34 107.5(3) . . ? B31 B35 B34 107.3(3) . . ? B30 B35 B36 108.4(3) . . ? B31 B35 B36 59.3(2) . . ? B34 B35 B36 60.3(2) . . ? B30 B35 B29 60.4(2) . . ? B31 B35 B29 109.3(3) . . ? B34 B35 B29 59.8(2) . . ? B36 B35 B29 109.1(3) . . ? B32 B36 B31 59.9(2) . . ? B32 B36 B33 60.2(2) . . ? B31 B36 B33 107.4(3) . . ? B32 B36 B35 108.3(3) . . ? B31 B36 B35 60.0(2) . . ? B33 B36 B35 107.3(3) . . ? B32 B36 B34 108.0(3) . . ? B31 B36 B34 107.4(3) . . ? B33 B36 B34 59.6(2) . . ? B35 B36 B34 59.6(2) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.785 _refine_diff_density_min -0.993 _refine_diff_density_rms 0.095 #===END data_c: complex 7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common silver bis(malonitrile) tetrafluoroborate _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H8 Ag2 B2 F8 N8' _chemical_formula_weight 653.62 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 Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 10.0144(1) _cell_length_b 10.1260(1) _cell_length_c 20.4363(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2072.36(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.095 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 1.977 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4632 _exptl_absorpt_correction_T_max 0.5884 _exptl_absorpt_process_details SORTAV _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 ? _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 25923 _diffrn_reflns_av_R_equivalents 0.0904 _diffrn_reflns_av_sigmaI/netI 0.0459 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.99 _diffrn_reflns_theta_max 27.52 _reflns_number_total 4707 _reflns_number_gt 4455 _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^)+(0.0719P)^2^+9.0574P] 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 noref _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 0.06(8) _refine_ls_number_reflns 4707 _refine_ls_number_parameters 289 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0688 _refine_ls_R_factor_gt 0.0637 _refine_ls_wR_factor_ref 0.1976 _refine_ls_wR_factor_gt 0.1900 _refine_ls_goodness_of_fit_ref 1.272 _refine_ls_restrained_S_all 1.272 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C5 C -0.3282(10) 1.0259(9) 0.1350(5) 0.0395(18) Uani 1 1 d . . . H5A H -0.3659 1.0910 0.1040 0.047 Uiso 1 1 calc R . . H5B H -0.4035 0.9832 0.1582 0.047 Uiso 1 1 calc R . . Ag1 Ag 0.00538(8) 0.23204(7) 0.27250(3) 0.0500(2) Uani 1 1 d . . . Ag2 Ag -0.00964(8) 0.76583(7) 0.02165(3) 0.0483(2) Uani 1 1 d . . . N6 N -0.0883(9) 0.6171(8) -0.0527(4) 0.0490(19) Uani 1 1 d . . . C8 C -0.2310(10) 0.4540(10) -0.1197(5) 0.044(2) Uani 1 1 d . . . H8A H -0.2670 0.3846 -0.0906 0.052 Uiso 1 1 calc R . . H8B H -0.1750 0.4112 -0.1536 0.052 Uiso 1 1 calc R . . C7 C -0.1530(9) 0.5452(9) -0.0829(5) 0.0415(19) Uani 1 1 d . . . N2 N 0.1123(8) 0.0649(8) 0.3203(4) 0.0464(18) Uani 1 1 d . . . N5 N 0.0800(9) 0.9310(8) -0.0402(5) 0.056(2) Uani 1 1 d . . . C9 C -0.3436(9) 0.5281(9) -0.1516(4) 0.0397(18) Uani 1 1 d . . . C2 C 0.2908(10) 0.4571(11) 0.1172(6) 0.047(2) Uani 1 1 d . . . H2A H 0.3689 0.4893 0.1422 0.057 Uiso 1 1 calc R . . H2B H 0.3235 0.4033 0.0800 0.057 Uiso 1 1 calc R . . F1 F 0.4888(6) 0.2304(6) 0.2008(3) 0.0578(14) Uani 1 1 d . . . F5 F 0.4689(5) 0.2346(5) 0.0505(2) 0.0474(12) Uani 1 1 d . . . B2 B 0.4940(10) 0.2311(8) -0.0161(4) 0.0360(16) Uani 1 1 d . . . B1 B 0.4947(13) 0.2348(9) 0.2683(4) 0.045(2) Uani 1 1 d . . . F8 F 0.4636(8) 0.1137(6) -0.0423(3) 0.068(2) Uani 1 1 d . . . F3 F 0.5816(7) 0.3320(8) 0.2866(4) 0.075(2) Uani 1 1 d . . . F4 F 0.5229(10) 0.1153(8) 0.2913(4) 0.095(3) Uani 1 1 d . . . F2 F 0.3634(6) 0.2711(10) 0.2914(3) 0.080(2) Uani 1 1 d . . . F6 F 0.4254(9) 0.3336(7) -0.0458(4) 0.076(2) Uani 1 1 d . . . F7 F 0.6317(6) 0.2492(10) -0.0249(3) 0.081(2) Uani 1 1 d . . . C4 C -0.2543(8) 0.9264(10) 0.0987(4) 0.0378(18) Uani 1 1 d . . . C11 C 0.2065(10) 1.0814(10) -0.1240(5) 0.046(2) Uani 1 1 d . . . H11A H 0.2484 1.1584 -0.1023 0.056 Uiso 1 1 calc R . . H11B H 0.1426 1.1142 -0.1573 0.056 Uiso 1 1 calc R . . C1 C 0.2035(10) 0.3762(9) 0.1599(4) 0.0426(19) Uani 1 1 d . . . C10 C 0.1370(9) 0.9998(9) -0.0758(4) 0.0418(19) Uani 1 1 d . . . C12 C 0.1907(10) 0.0009(9) 0.3447(4) 0.041(2) Uani 1 1 d . . . C6 C -0.2459(9) 1.0937(9) 0.1818(4) 0.0411(19) Uani 1 1 d . . . C3 C 0.2121(9) 0.5697(9) 0.0928(4) 0.0380(18) Uani 1 1 d . . . N1 N 0.1384(9) 0.3124(8) 0.1903(4) 0.0500(19) Uani 1 1 d . . . N7 N -0.4239(8) 0.5895(8) -0.1750(4) 0.0448(17) Uani 1 1 d . . . N3 N -0.1788(11) 0.1474(10) 0.2170(5) 0.063(3) Uani 1 1 d . . . N8 N -0.1904(8) 0.8510(9) 0.0723(4) 0.0482(18) Uani 1 1 d . . . N4 N 0.1550(8) 0.6585(8) 0.0744(4) 0.0452(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 C5 0.040(5) 0.037(4) 0.041(4) -0.005(3) 0.000(4) 0.000(4) Ag1 0.0548(4) 0.0553(4) 0.0400(4) 0.0007(3) -0.0021(3) 0.0005(4) Ag2 0.0564(4) 0.0471(4) 0.0412(4) -0.0029(3) 0.0010(3) -0.0012(4) N6 0.055(5) 0.039(4) 0.052(5) -0.009(4) -0.014(4) 0.005(4) C8 0.049(5) 0.040(5) 0.042(5) -0.002(4) 0.001(4) 0.007(4) C7 0.042(5) 0.038(4) 0.045(5) -0.005(4) 0.002(4) 0.014(4) N2 0.049(4) 0.055(4) 0.035(4) 0.004(3) -0.012(3) 0.005(4) N5 0.057(5) 0.045(4) 0.065(5) 0.008(4) 0.022(4) 0.012(4) C9 0.039(5) 0.042(4) 0.038(4) -0.007(4) 0.005(4) -0.006(4) C2 0.041(5) 0.047(5) 0.055(6) 0.002(4) 0.004(4) 0.001(4) F1 0.063(3) 0.076(4) 0.035(3) -0.009(2) -0.006(2) 0.004(4) F5 0.058(3) 0.058(3) 0.026(2) -0.003(2) 0.012(2) 0.004(3) B2 0.040(4) 0.036(4) 0.032(4) 0.006(3) -0.006(4) -0.004(4) B1 0.067(6) 0.042(4) 0.027(4) -0.010(3) -0.020(5) 0.005(6) F8 0.103(6) 0.056(3) 0.046(3) -0.009(3) -0.012(3) -0.017(4) F3 0.056(4) 0.101(6) 0.067(4) -0.031(4) 0.006(3) -0.029(4) F4 0.115(7) 0.081(5) 0.091(5) 0.036(4) 0.004(6) 0.026(5) F2 0.051(3) 0.129(7) 0.061(4) -0.038(4) 0.015(3) -0.017(4) F6 0.101(6) 0.065(4) 0.064(4) 0.021(4) -0.019(4) 0.020(4) F7 0.046(3) 0.129(7) 0.070(4) -0.006(5) 0.012(3) -0.012(4) C4 0.029(4) 0.041(4) 0.043(5) -0.004(4) 0.002(4) -0.006(3) C11 0.043(5) 0.043(5) 0.054(5) 0.019(5) -0.007(4) -0.002(4) C1 0.046(5) 0.041(4) 0.041(4) -0.001(4) -0.005(4) 0.009(4) C10 0.040(4) 0.043(4) 0.042(4) 0.006(4) 0.006(4) 0.013(4) C12 0.037(5) 0.054(5) 0.034(4) -0.011(4) 0.001(4) -0.005(4) C6 0.036(4) 0.045(4) 0.042(4) -0.007(4) -0.008(4) 0.010(4) C3 0.037(4) 0.046(5) 0.032(4) -0.006(4) 0.001(3) -0.004(4) N1 0.055(5) 0.050(4) 0.045(4) 0.012(4) 0.012(4) 0.005(4) N7 0.038(4) 0.042(4) 0.054(4) -0.003(3) 0.005(3) -0.001(3) N3 0.068(6) 0.059(5) 0.060(5) -0.021(4) -0.020(5) 0.015(5) N8 0.046(4) 0.053(5) 0.045(4) -0.003(4) 0.005(4) -0.011(4) N4 0.044(4) 0.050(4) 0.041(4) 0.006(3) -0.001(3) -0.003(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 C5 C6 1.436(12) . ? C5 C4 1.454(13) . ? Ag1 N2 2.229(8) . ? Ag1 N7 2.255(8) 2_465 ? Ag1 N1 2.292(8) . ? Ag1 N3 2.329(10) . ? Ag2 N4 2.250(8) . ? Ag2 N8 2.257(9) . ? Ag2 N6 2.279(8) . ? Ag2 N5 2.280(9) . ? N6 C7 1.154(12) . ? C8 C7 1.425(14) . ? C8 C9 1.502(13) . ? N2 C12 1.133(12) . ? N5 C10 1.158(12) . ? C9 N7 1.123(13) . ? C2 C3 1.473(14) . ? C2 C1 1.483(14) . ? F1 B1 1.381(10) . ? F5 B2 1.385(10) . ? B2 F8 1.339(10) . ? B2 F6 1.385(10) . ? B2 F7 1.403(11) . ? B1 F4 1.329(12) . ? B1 F3 1.366(12) . ? B1 F2 1.445(14) . ? C4 N8 1.132(12) . ? C11 C10 1.463(13) . ? C11 C12 1.470(14) 2_564 ? C1 N1 1.109(12) . ? C12 C11 1.470(14) 2_565 ? C6 N3 1.124(12) 1_565 ? C3 N4 1.129(12) . ? N7 Ag1 2.255(8) 2_464 ? N3 C6 1.124(12) 1_545 ? 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 C6 C5 C4 112.3(8) . . ? N2 Ag1 N7 125.0(3) . 2_465 ? N2 Ag1 N1 108.2(3) . . ? N7 Ag1 N1 105.9(3) 2_465 . ? N2 Ag1 N3 108.4(3) . . ? N7 Ag1 N3 103.9(3) 2_465 . ? N1 Ag1 N3 103.5(3) . . ? N4 Ag2 N8 123.5(3) . . ? N4 Ag2 N6 104.7(3) . . ? N8 Ag2 N6 106.3(3) . . ? N4 Ag2 N5 109.4(3) . . ? N8 Ag2 N5 106.8(3) . . ? N6 Ag2 N5 104.5(4) . . ? C7 N6 Ag2 165.4(8) . . ? C7 C8 C9 108.4(8) . . ? N6 C7 C8 178.7(10) . . ? C12 N2 Ag1 163.7(8) . . ? C10 N5 Ag2 169.6(7) . . ? N7 C9 C8 176.3(10) . . ? C3 C2 C1 108.2(8) . . ? F8 B2 F6 112.2(8) . . ? F8 B2 F5 112.0(7) . . ? F6 B2 F5 108.8(8) . . ? F8 B2 F7 106.7(9) . . ? F6 B2 F7 109.5(8) . . ? F5 B2 F7 107.5(7) . . ? F4 B1 F3 115.1(9) . . ? F4 B1 F1 109.4(8) . . ? F3 B1 F1 108.9(9) . . ? F4 B1 F2 108.0(10) . . ? F3 B1 F2 107.9(8) . . ? F1 B1 F2 107.3(8) . . ? N8 C4 C5 176.0(10) . . ? C10 C11 C12 107.8(8) . 2_564 ? N1 C1 C2 177.6(11) . . ? N5 C10 C11 176.5(11) . . ? N2 C12 C11 179.4(11) . 2_565 ? N3 C6 C5 177.9(11) 1_565 . ? N4 C3 C2 177.9(10) . . ? C1 N1 Ag1 163.6(8) . . ? C9 N7 Ag1 154.9(7) . 2_464 ? C6 N3 Ag1 164.3(9) 1_545 . ? C4 N8 Ag2 158.3(7) . . ? C3 N4 Ag2 156.2(8) . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.672 (1.4 A from Ag2) _refine_diff_density_min -1.716 _refine_diff_density_rms 0.446