# ic990143q.cif data_[Ag4(HPB)](ClO4)4 (1) #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jan 19 13:17:38 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 681.99 _chemical_formula_analytical ? _chemical_formula_sum 'C21 H15 Ag2 Cl2 O8 ' _chemical_formula_moiety 'C21 H15 Ag2 Cl2 O8 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 10.543(2) _cell_length_b 11.934(4) _cell_length_c 16.884(3) _cell_angle_alpha 90 _cell_angle_beta 94.08(2) _cell_angle_gamma 90 _cell_volume 2118.9(8) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.1 _cell_measurement_theta_max 16.9 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 2.138 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1332.00 _exptl_absorpt_coefficient_mu 2.144 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.883 _exptl_absorpt_correction_T_max 0.997 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.55 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -2 -1 0 -2 1 1 -2 -1 _diffrn_reflns_number 5116 _reflns_number_total 4859 _reflns_number_gt 2557 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.052 _diffrn_reflns_av_sigmaI/netI 0.082 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00523 _diffrn_orient_matrix_UB_12 -0.06362 _diffrn_orient_matrix_UB_13 0.03864 _diffrn_orient_matrix_UB_21 -0.08621 _diffrn_orient_matrix_UB_22 -0.02599 _diffrn_orient_matrix_UB_23 -0.02079 _diffrn_orient_matrix_UB_31 0.03980 _diffrn_orient_matrix_UB_32 -0.04793 _diffrn_orient_matrix_UB_33 -0.04001 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'AgAg' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'ClCl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.77025(9) 0.35421(9) 0.67105(6) 0.0771(3) Uani 1.00 d ... Ag2 Ag 0.09681(8) 0.09209(8) 0.31601(6) 0.0729(3) Uani 1.00 d ... Cl1 Cl -0.2096(2) 0.0498(2) 0.3593(1) 0.0545(7) Uani 1.00 d ... Cl2 Cl 0.0689(2) 0.0958(2) 0.1137(2) 0.0631(8) Uani 1.00 d ... O1 O -0.182(2) 0.128(1) 0.4115(7) 0.231(8) Uani 1.00 d ... O2 O -0.328(1) 0.069(1) 0.327(1) 0.209(7) Uani 1.00 d ... O3 O -0.1296(7) 0.0635(7) 0.2949(4) 0.078(3) Uani 1.00 d ... O4 O -0.204(2) -0.055(1) 0.3855(8) 0.196(7) Uani 1.00 d ... O5 O -0.0343(9) 0.0418(10) 0.1389(7) 0.127(4) Uani 1.00 d ... O6 O 0.142(1) 0.138(1) 0.1798(7) 0.154(5) Uani 1.00 d ... O7 O 0.1402(10) 0.027(1) 0.0718(7) 0.158(5) Uani 1.00 d ... O8 O 0.019(1) 0.181(1) 0.0643(7) 0.163(6) Uani 1.00 d ... C1 C 0.5284(7) 0.2345(7) 0.5436(4) 0.031(2) Uani 1.00 d ... C2 C 0.6326(8) 0.2958(7) 0.5235(5) 0.041(2) Uani 1.00 d ... C3 C 0.6494(9) 0.4066(8) 0.5495(6) 0.054(3) Uani 1.00 d ... C4 C 0.5635(10) 0.4554(8) 0.5962(6) 0.060(3) Uani 1.00 d ... C5 C 0.4578(9) 0.3944(8) 0.6151(6) 0.059(3) Uani 1.00 d ... C6 C 0.4399(8) 0.2870(8) 0.5892(5) 0.045(3) Uani 1.00 d ... C7 C 0.5124(6) 0.1136(6) 0.5206(4) 0.030(2) Uani 1.00 d ... C8 C 0.4240(6) 0.0812(6) 0.4591(4) 0.028(2) Uani 1.00 d ... C9 C 0.3458(7) 0.1663(6) 0.4119(5) 0.032(2) Uani 1.00 d ... C10 C 0.2274(7) 0.1975(8) 0.4350(5) 0.041(2) Uani 1.00 d ... C11 C 0.1536(8) 0.2757(8) 0.3899(5) 0.045(3) Uani 1.00 d ... C12 C 0.1995(8) 0.3190(7) 0.3224(5) 0.046(3) Uani 1.00 d ... C13 C 0.3169(8) 0.2885(8) 0.2990(5) 0.050(3) Uani 1.00 d ... C14 C 0.3896(7) 0.2118(7) 0.3443(5) 0.042(2) Uani 1.00 d ... C15 C 0.4124(6) -0.0313(7) 0.4379(5) 0.033(2) Uani 1.00 d ... C16 C 0.3232(7) -0.0703(6) 0.3708(5) 0.034(2) Uani 1.00 d ... C17 C 0.1959(8) -0.0874(9) 0.3811(5) 0.051(3) Uani 1.00 d ... C18 C 0.1157(9) -0.1322(9) 0.3194(7) 0.066(3) Uani 1.00 d ... C19 C 0.164(1) -0.1602(9) 0.2486(7) 0.073(4) Uani 1.00 d ... C20 C 0.291(1) -0.1416(10) 0.2376(6) 0.068(3) Uani 1.00 d ... C21 C 0.3700(8) -0.0971(8) 0.2992(5) 0.048(3) Uani 1.00 d ... H1 H 0.6944 0.2611 0.4908 0.0502 Uiso 1.00 calc ... H2 H 0.7224 0.4496 0.5335 0.0680 Uiso 1.00 calc ... H3 H 0.5760 0.5308 0.6163 0.0714 Uiso 1.00 calc ... H4 H 0.3951 0.4282 0.6478 0.0709 Uiso 1.00 calc ... H5 H 0.3648 0.2460 0.6028 0.0542 Uiso 1.00 calc ... H6 H 0.1959 0.1655 0.4829 0.0488 Uiso 1.00 calc ... H7 H 0.0711 0.2989 0.4061 0.0553 Uiso 1.00 calc ... H8 H 0.1483 0.3718 0.2901 0.0536 Uiso 1.00 calc ... H9 H 0.3483 0.3207 0.2509 0.0606 Uiso 1.00 calc ... H10 H 0.4725 0.1893 0.3278 0.0495 Uiso 1.00 calc ... H11 H 0.1618 -0.0678 0.4317 0.0631 Uiso 1.00 calc ... H12 H 0.0258 -0.1439 0.3271 0.0794 Uiso 1.00 calc ... H13 H 0.1087 -0.1925 0.2066 0.0872 Uiso 1.00 calc ... H14 H 0.3252 -0.1605 0.1870 0.0809 Uiso 1.00 calc ... H15 H 0.4592 -0.0841 0.2918 0.0577 Uiso 1.00 calc ... loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0671(5) 0.0868(7) 0.0735(6) -0.0130(5) -0.0217(4) -0.0013(5) Ag2 0.0482(4) 0.0706(6) 0.0990(7) -0.0103(4) -0.0023(4) -0.0162(5) Cl1 0.052(1) 0.057(1) 0.057(1) 0.003(1) 0.021(1) -0.002(1) Cl2 0.055(1) 0.076(2) 0.061(2) -0.012(1) 0.021(1) -0.013(1) O1 0.39(2) 0.20(2) 0.114(10) -0.13(2) 0.10(1) -0.09(1) O2 0.075(7) 0.27(2) 0.28(2) 0.02(1) 0.027(9) 0.06(2) O3 0.061(4) 0.102(7) 0.073(5) 0.000(4) 0.017(4) -0.004(5) O4 0.32(2) 0.106(9) 0.17(1) 0.05(1) 0.12(1) 0.081(9) O5 0.086(7) 0.15(1) 0.154(10) -0.030(7) 0.041(6) 0.030(8) O6 0.135(9) 0.18(1) 0.143(10) -0.065(9) -0.007(7) -0.073(9) O7 0.092(7) 0.24(2) 0.141(10) 0.037(9) 0.020(7) -0.09(1) O8 0.28(2) 0.114(10) 0.102(8) 0.01(1) 0.044(9) 0.018(7) C1 0.033(4) 0.032(4) 0.029(4) 0.000(3) -0.005(3) 0.003(3) C2 0.040(4) 0.041(5) 0.043(5) 0.005(4) 0.000(4) 0.004(4) C3 0.058(6) 0.041(5) 0.061(6) -0.005(5) -0.017(5) 0.006(5) C4 0.076(7) 0.032(5) 0.069(7) 0.007(5) -0.019(5) -0.016(5) C5 0.054(6) 0.041(6) 0.081(7) 0.014(5) -0.004(5) -0.019(5) C6 0.041(4) 0.040(5) 0.052(5) 0.002(4) 0.002(4) -0.007(4) C7 0.024(3) 0.032(5) 0.033(4) 0.003(3) 0.003(3) 0.003(3) C8 0.029(4) 0.020(4) 0.034(4) 0.002(3) 0.005(3) -0.001(3) C9 0.026(4) 0.030(4) 0.040(4) 0.001(3) -0.003(3) -0.002(4) C10 0.037(4) 0.046(5) 0.039(5) 0.014(4) 0.009(4) 0.012(4) C11 0.041(5) 0.045(5) 0.049(5) 0.017(4) -0.005(4) 0.000(4) C12 0.046(5) 0.034(5) 0.055(6) 0.006(4) -0.015(4) 0.007(4) C13 0.045(5) 0.055(6) 0.049(6) 0.004(4) -0.003(4) 0.015(5) C14 0.033(4) 0.039(5) 0.053(5) -0.003(4) 0.005(4) -0.002(4) C15 0.022(3) 0.045(5) 0.033(4) 0.005(3) 0.001(3) -0.002(4) C16 0.034(4) 0.024(4) 0.042(5) 0.005(3) -0.005(3) 0.002(4) C17 0.038(4) 0.062(6) 0.053(6) -0.006(5) -0.008(4) 0.012(5) C18 0.045(5) 0.069(7) 0.080(7) -0.010(5) -0.025(5) 0.013(6) C19 0.074(7) 0.052(7) 0.087(8) 0.005(6) -0.046(6) -0.014(6) C20 0.070(7) 0.073(8) 0.058(6) 0.024(6) -0.012(5) -0.027(6) C21 0.042(5) 0.050(6) 0.051(5) 0.002(4) -0.004(4) -0.013(5) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type diagonal _refine_ls_weighting_scheme unit _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2557 _refine_ls_number_parameters 330 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0555 _refine_ls_R_factor_gt 0.0555 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0523 _refine_ls_wR_factor_gt 0.0523 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.602 _refine_ls_shift/su_max 0.0020 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.96 _refine_diff_density_max 1.22 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag AG1 O2 3.04(2) 1_555 4_655 yes AG1 O3 2.478(8) 1_555 4_655 yes AG1 O5 2.50(1) 1_555 4_655 yes AG1 C2 2.878(8) 1_555 1_555 yes AG1 C3 2.420(9) 1_555 1_555 yes AG1 C4 2.72(1) 1_555 1_555 yes AG1 C18 2.91(1) 1_555 3_656 yes AG1 C19 2.75(1) 1_555 3_656 yes AG2 O3 2.412(7) 1_555 1_555 yes AG2 O6 2.44(1) 1_555 1_555 yes AG2 C10 2.669(8) 1_555 1_555 yes AG2 C11 2.572(9) 1_555 1_555 yes AG2 C12 2.916(9) 1_555 1_555 yes AG2 C17 2.593(10) 1_555 1_555 yes AG2 C18 2.68(1) 1_555 1_555 yes CL1 O1 1.30(1) 1_555 1_555 yes CL1 O2 1.35(1) 1_555 1_555 yes CL1 O3 1.431(8) 1_555 1_555 yes CL1 O4 1.33(1) 1_555 1_555 yes CL2 O5 1.36(1) 1_555 1_555 yes CL2 O6 1.40(1) 1_555 1_555 yes CL2 O7 1.35(1) 1_555 1_555 yes CL2 O8 1.40(1) 1_555 1_555 yes O1 O2 2.15(2) 1_555 1_555 yes O1 O3 2.22(2) 1_555 1_555 yes O1 O4 2.24(2) 1_555 1_555 yes O2 O3 2.20(1) 1_555 1_555 yes O2 O4 2.16(2) 1_555 1_555 yes O3 O4 2.27(2) 1_555 1_555 yes O3 O5 2.90(1) 1_555 1_555 yes O5 O6 2.25(2) 1_555 1_555 yes O5 O7 2.24(1) 1_555 1_555 yes O5 O8 2.19(2) 1_555 1_555 yes O6 O7 2.25(2) 1_555 1_555 yes O6 O8 2.32(2) 1_555 1_555 yes O7 O8 2.24(2) 1_555 1_555 yes C1 C2 1.38(1) 1_555 1_555 yes C1 C3 2.42(1) 1_555 1_555 yes C1 C4 2.80(1) 1_555 1_555 yes C1 C5 2.40(1) 1_555 1_555 yes C1 C6 1.40(1) 1_555 1_555 yes C1 C7 1.50(1) 1_555 1_555 yes C1 C8 2.52(1) 1_555 1_555 yes C1 C9 2.95(1) 1_555 1_555 yes C1 C15 2.52(1) 1_555 3_656 yes C1 C16 2.84(1) 1_555 3_656 yes C2 C3 1.40(1) 1_555 1_555 yes C2 C4 2.41(1) 1_555 1_555 yes C2 C5 2.75(1) 1_555 1_555 yes C2 C6 2.39(1) 1_555 1_555 yes C2 C7 2.52(1) 1_555 1_555 yes C3 C4 1.37(1) 1_555 1_555 yes C3 C5 2.38(1) 1_555 1_555 yes C3 C6 2.75(1) 1_555 1_555 yes C4 C5 1.39(1) 1_555 1_555 yes C4 C6 2.39(1) 1_555 1_555 yes C5 C6 1.36(1) 1_555 1_555 yes C6 C7 2.52(1) 1_555 1_555 yes C7 C7 2.81(2) 1_555 3_656 yes C7 C8 1.399(10) 1_555 1_555 yes C7 C8 2.44(1) 1_555 3_656 yes C7 C9 2.528(10) 1_555 1_555 yes C7 C15 2.42(1) 1_555 1_555 yes C7 C15 1.42(1) 1_555 3_656 yes C7 C16 2.49(1) 1_555 3_656 yes C8 C8 2.81(1) 1_555 3_656 yes C8 C9 1.50(1) 1_555 1_555 yes C8 C10 2.50(1) 1_555 1_555 yes C8 C14 2.49(1) 1_555 1_555 yes C8 C15 1.39(1) 1_555 1_555 yes C8 C15 2.434(10) 1_555 3_656 yes C8 C16 2.53(1) 1_555 1_555 yes C9 C10 1.38(1) 1_555 1_555 yes C9 C11 2.42(1) 1_555 1_555 yes C9 C12 2.77(1) 1_555 1_555 yes C9 C13 2.40(1) 1_555 1_555 yes C9 C14 1.37(1) 1_555 1_555 yes C9 C15 2.49(1) 1_555 1_555 yes C9 C16 2.91(1) 1_555 1_555 yes C10 C11 1.40(1) 1_555 1_555 yes C10 C12 2.39(1) 1_555 1_555 yes C10 C13 2.77(1) 1_555 1_555 yes C10 C14 2.38(1) 1_555 1_555 yes C11 C12 1.37(1) 1_555 1_555 yes C11 C13 2.39(1) 1_555 1_555 yes C11 C14 2.76(1) 1_555 1_555 yes C12 C13 1.37(1) 1_555 1_555 yes C12 C14 2.38(1) 1_555 1_555 yes C13 C14 1.39(1) 1_555 1_555 yes C15 C15 2.79(1) 1_555 3_656 yes C15 C16 1.49(1) 1_555 1_555 yes C15 C17 2.50(1) 1_555 1_555 yes C15 C21 2.48(1) 1_555 1_555 yes C16 C17 1.38(1) 1_555 1_555 yes C16 C18 2.41(1) 1_555 1_555 yes C16 C19 2.78(1) 1_555 1_555 yes C16 C20 2.41(1) 1_555 1_555 yes C16 C21 1.38(1) 1_555 1_555 yes C17 C18 1.40(1) 1_555 1_555 yes C17 C19 2.40(1) 1_555 1_555 yes C17 C20 2.76(1) 1_555 1_555 yes C17 C21 2.38(1) 1_555 1_555 yes C18 C19 1.37(2) 1_555 1_555 yes C18 C20 2.38(2) 1_555 1_555 yes C18 C21 2.76(1) 1_555 1_555 yes C19 C20 1.38(2) 1_555 1_555 yes C19 C21 2.40(1) 1_555 1_555 yes C20 C21 1.39(1) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 AG1 O3 45.6(3) 4_655 1_555 4_655 yes O2 AG1 O5 112.0(4) 4_655 1_555 4_655 yes O2 AG1 C2 129.8(3) 4_655 1_555 1_555 yes O2 AG1 C3 117.6(3) 4_655 1_555 1_555 yes O2 AG1 C4 87.4(3) 4_655 1_555 1_555 yes O2 AG1 C18 113.2(4) 4_655 1_555 3_656 yes O2 AG1 C19 85.3(4) 4_655 1_555 3_656 yes O2 AG1 H2 125.6(3) 4_655 1_555 1_555 no O2 AG1 H3 77.8(3) 4_655 1_555 1_555 no O2 AG1 H13 76.0(3) 4_655 1_555 3_656 no O3 AG1 O5 71.2(3) 4_655 1_555 4_655 yes O3 AG1 C2 170.0(3) 4_655 1_555 1_555 yes O3 AG1 C3 141.3(3) 4_655 1_555 1_555 yes O3 AG1 C4 119.7(3) 4_655 1_555 1_555 yes O3 AG1 C18 99.5(3) 4_655 1_555 3_656 yes O3 AG1 C19 80.7(3) 4_655 1_555 3_656 yes O3 AG1 H2 128.6(2) 4_655 1_555 1_555 no O3 AG1 H3 102.7(2) 4_655 1_555 1_555 no O3 AG1 H13 62.9(2) 4_655 1_555 3_656 no O5 AG1 C2 107.8(3) 4_655 1_555 1_555 yes O5 AG1 C3 94.6(3) 4_655 1_555 1_555 yes O5 AG1 C4 108.9(3) 4_655 1_555 1_555 yes O5 AG1 C18 96.9(3) 4_655 1_555 3_656 yes O5 AG1 C19 110.0(3) 4_655 1_555 3_656 yes O5 AG1 H2 72.5(2) 4_655 1_555 1_555 no O5 AG1 H3 97.9(2) 4_655 1_555 1_555 no O5 AG1 H13 98.6(2) 4_655 1_555 3_656 no C2 AG1 C3 29.0(3) 1_555 1_555 1_555 yes C2 AG1 C4 50.8(3) 1_555 1_555 1_555 yes C2 AG1 C18 90.5(3) 1_555 1_555 3_656 yes C2 AG1 C19 108.5(3) 1_555 1_555 3_656 yes C2 AG1 H2 43.9(2) 1_555 1_555 1_555 no C2 AG1 H3 67.5(2) 1_555 1_555 1_555 no C2 AG1 H13 126.6(2) 1_555 1_555 3_656 no C3 AG1 C4 30.2(3) 1_555 1_555 1_555 yes C3 AG1 C18 118.2(3) 1_555 1_555 3_656 yes C3 AG1 C19 137.4(3) 1_555 1_555 3_656 yes C3 AG1 H2 22.1(2) 1_555 1_555 1_555 no C3 AG1 H3 42.2(2) 1_555 1_555 1_555 no C3 AG1 H13 155.6(2) 1_555 1_555 3_656 no C4 AG1 C18 138.0(3) 1_555 1_555 3_656 yes C4 AG1 C19 140.3(3) 1_555 1_555 3_656 yes C4 AG1 H2 45.1(2) 1_555 1_555 1_555 no C4 AG1 H3 18.3(2) 1_555 1_555 1_555 no C4 AG1 H13 151.7(2) 1_555 1_555 3_656 no C18 AG1 C19 27.9(3) 3_656 1_555 3_656 yes C18 AG1 H2 120.1(2) 3_656 1_555 1_555 no C18 AG1 H3 156.4(2) 3_656 1_555 1_555 no C18 AG1 H13 39.9(2) 3_656 1_555 3_656 no C19 AG1 H2 146.6(2) 3_656 1_555 1_555 no C19 AG1 H3 151.2(2) 3_656 1_555 1_555 no C19 AG1 H13 18.3(2) 3_656 1_555 3_656 no H2 AG1 H3 48.79(1) 1_555 1_555 1_555 no H2 AG1 H13 158.28(3) 1_555 1_555 3_656 no H3 AG1 H13 152.71(3) 1_555 1_555 3_656 no O3 AG2 O6 98.7(3) 1_555 1_555 1_555 yes O3 AG2 C10 129.0(3) 1_555 1_555 1_555 yes O3 AG2 C11 112.7(3) 1_555 1_555 1_555 yes O3 AG2 C12 119.8(3) 1_555 1_555 1_555 yes O3 AG2 C17 108.1(3) 1_555 1_555 1_555 yes O3 AG2 C18 86.2(3) 1_555 1_555 1_555 yes O3 AG2 H7 94.0(2) 1_555 1_555 1_555 no O3 AG2 H11 101.5(2) 1_555 1_555 1_555 no O3 AG2 H12 67.5(2) 1_555 1_555 1_555 no O6 AG2 C10 118.6(3) 1_555 1_555 1_555 yes O6 AG2 C11 102.3(4) 1_555 1_555 1_555 yes O6 AG2 C12 74.4(4) 1_555 1_555 1_555 yes O6 AG2 C17 118.8(4) 1_555 1_555 1_555 yes O6 AG2 C18 102.9(4) 1_555 1_555 1_555 yes O6 AG2 H7 109.5(3) 1_555 1_555 1_555 no O6 AG2 H11 139.3(3) 1_555 1_555 1_555 no O6 AG2 H12 110.1(3) 1_555 1_555 1_555 no C10 AG2 C11 31.0(3) 1_555 1_555 1_555 yes C10 AG2 C12 50.5(3) 1_555 1_555 1_555 yes C10 AG2 C17 84.2(3) 1_555 1_555 1_555 yes C10 AG2 C18 114.9(3) 1_555 1_555 1_555 yes C10 AG2 H7 43.3(2) 1_555 1_555 1_555 no C10 AG2 H11 72.9(2) 1_555 1_555 1_555 no C10 AG2 H12 121.8(2) 1_555 1_555 1_555 no C11 AG2 C12 28.0(3) 1_555 1_555 1_555 yes C11 AG2 C17 115.2(3) 1_555 1_555 1_555 yes C11 AG2 C18 145.6(3) 1_555 1_555 1_555 yes C11 AG2 H7 19.0(2) 1_555 1_555 1_555 no C11 AG2 H11 101.9(2) 1_555 1_555 1_555 no C11 AG2 H12 147.3(2) 1_555 1_555 1_555 no C12 AG2 C17 127.9(3) 1_555 1_555 1_555 yes C12 AG2 C18 154.0(3) 1_555 1_555 1_555 yes C12 AG2 H7 40.9(2) 1_555 1_555 1_555 no C12 AG2 H11 122.6(2) 1_555 1_555 1_555 no C12 AG2 H12 171.3(2) 1_555 1_555 1_555 no C17 AG2 C18 30.7(3) 1_555 1_555 1_555 yes C17 AG2 H7 121.8(2) 1_555 1_555 1_555 no C17 AG2 H11 20.6(2) 1_555 1_555 1_555 no C17 AG2 H12 43.5(2) 1_555 1_555 1_555 no C18 AG2 H7 147.2(2) 1_555 1_555 1_555 no C18 AG2 H11 44.5(2) 1_555 1_555 1_555 no C18 AG2 H12 19.5(2) 1_555 1_555 1_555 no H7 AG2 H11 103.97(3) 1_555 1_555 1_555 no H7 AG2 H12 138.31(4) 1_555 1_555 1_555 no H11 AG2 H12 49.13(2) 1_555 1_555 1_555 no O1 CL1 O2 108(1) 1_555 1_555 1_555 yes O1 CL1 O3 108.5(8) 1_555 1_555 1_555 yes O1 CL1 O4 116.5(9) 1_555 1_555 1_555 yes O2 CL1 O3 104.5(8) 1_555 1_555 1_555 yes O2 CL1 O4 107(1) 1_555 1_555 1_555 yes O3 CL1 O4 110.3(8) 1_555 1_555 1_555 yes O5 CL2 O6 109.1(7) 1_555 1_555 1_555 yes O5 CL2 O7 111.4(8) 1_555 1_555 1_555 yes O5 CL2 O8 105.1(8) 1_555 1_555 1_555 yes O6 CL2 O7 109.7(7) 1_555 1_555 1_555 yes O6 CL2 O8 112.1(8) 1_555 1_555 1_555 yes O7 CL2 O8 109.4(8) 1_555 1_555 1_555 yes CL1 O1 O2 36.6(6) 1_555 1_555 1_555 yes CL1 O1 O3 37.7(5) 1_555 1_555 1_555 yes CL1 O1 O4 32.1(5) 1_555 1_555 1_555 yes CL1 O1 H1 135(1) 1_555 1_555 1_455 no CL1 O1 H11 117.8(9) 1_555 1_555 3_556 no O2 O1 O3 60.4(6) 1_555 1_555 1_555 yes O2 O1 O4 59.1(7) 1_555 1_555 1_555 yes O2 O1 H1 101.0(8) 1_555 1_555 1_455 no O2 O1 H11 124.2(9) 1_555 1_555 3_556 no O3 O1 O4 61.1(6) 1_555 1_555 1_555 yes O3 O1 H1 150.0(7) 1_555 1_555 1_455 no O3 O1 H11 139.5(8) 1_555 1_555 3_556 no O4 O1 H1 132.4(9) 1_555 1_555 1_455 no O4 O1 H11 86.2(6) 1_555 1_555 3_556 no H1 O1 H11 69.9(3) 1_455 1_555 3_556 no AG1 O2 CL1 92.3(7) 4_454 1_555 1_555 yes AG1 O2 O1 101.8(7) 4_454 1_555 1_555 yes AG1 O2 O3 53.7(4) 4_454 1_555 1_555 yes AG1 O2 O4 111.8(7) 4_454 1_555 1_555 yes AG1 O2 H10 99.6(5) 4_454 1_555 1_455 no AG1 O2 H15 108.7(5) 4_454 1_555 1_455 no CL1 O2 O1 35.1(6) 1_555 1_555 1_555 yes CL1 O2 O3 39.1(4) 1_555 1_555 1_555 yes CL1 O2 O4 35.7(6) 1_555 1_555 1_555 yes CL1 O2 H10 146(1) 1_555 1_555 1_455 no CL1 O2 H15 131(1) 1_555 1_555 1_455 no O1 O2 O3 61.4(6) 1_555 1_555 1_555 yes O1 O2 O4 62.5(7) 1_555 1_555 1_555 yes O1 O2 H10 111.2(8) 1_555 1_555 1_455 no O1 O2 H15 147.7(9) 1_555 1_555 1_455 no O3 O2 O4 62.5(6) 1_555 1_555 1_555 yes O3 O2 H10 144.8(8) 1_555 1_555 1_455 no O3 O2 H15 131.7(8) 1_555 1_555 1_455 no O4 O2 H10 148.5(9) 1_555 1_555 1_455 no O4 O2 H15 95.6(7) 1_555 1_555 1_455 no H10 O2 H15 74.5(3) 1_455 1_555 1_455 no AG1 O3 AG2 115.2(3) 4_454 1_555 1_555 yes AG1 O3 CL1 116.6(4) 4_454 1_555 1_555 yes AG1 O3 O1 119.6(5) 4_454 1_555 1_555 yes AG1 O3 O2 80.7(5) 4_454 1_555 1_555 yes AG1 O3 O4 132.0(5) 4_454 1_555 1_555 yes AG1 O3 O5 54.7(3) 4_454 1_555 1_555 yes AG1 O3 H8 82.9(2) 4_454 1_555 2_545 no AG1 O3 H12 132.5(3) 4_454 1_555 1_555 no AG1 O3 H13 68.0(2) 4_454 1_555 2_555 no AG2 O3 CL1 122.3(4) 1_555 1_555 1_555 yes AG2 O3 O1 97.3(6) 1_555 1_555 1_555 yes AG2 O3 O2 155.4(6) 1_555 1_555 1_555 yes AG2 O3 O4 112.1(5) 1_555 1_555 1_555 yes AG2 O3 O5 75.1(3) 1_555 1_555 1_555 yes AG2 O3 H8 103.4(3) 1_555 1_555 2_545 no AG2 O3 H12 64.4(2) 1_555 1_555 1_555 no AG2 O3 H13 77.6(2) 1_555 1_555 2_555 no CL1 O3 O1 33.8(5) 1_555 1_555 1_555 yes CL1 O3 O2 36.4(5) 1_555 1_555 1_555 yes CL1 O3 O4 33.4(4) 1_555 1_555 1_555 yes CL1 O3 O5 160.3(5) 1_555 1_555 1_555 yes CL1 O3 H8 106.4(4) 1_555 1_555 2_545 no CL1 O3 H12 96.5(4) 1_555 1_555 1_555 no CL1 O3 H13 99.7(4) 1_555 1_555 2_555 no O1 O3 O2 58.2(7) 1_555 1_555 1_555 yes O1 O3 O4 59.8(6) 1_555 1_555 1_555 yes O1 O3 O5 164.1(6) 1_555 1_555 1_555 yes O1 O3 H8 138.7(6) 1_555 1_555 2_545 no O1 O3 H12 107.0(5) 1_555 1_555 1_555 no O1 O3 H13 71.7(5) 1_555 1_555 2_555 no O2 O3 O4 58.0(6) 1_555 1_555 1_555 yes O2 O3 O5 128.5(5) 1_555 1_555 1_555 yes O2 O3 H8 96.8(5) 1_555 1_555 2_545 no O2 O3 H12 119.7(6) 1_555 1_555 1_555 no O2 O3 H13 92.8(5) 1_555 1_555 2_555 no O4 O3 O5 135.9(5) 1_555 1_555 1_555 yes O4 O3 H8 79.3(4) 1_555 1_555 2_545 no O4 O3 H12 64.7(4) 1_555 1_555 1_555 no O4 O3 H13 131.2(5) 1_555 1_555 2_555 no O5 O3 H8 57.2(3) 1_555 1_555 2_545 no O5 O3 H12 82.6(3) 1_555 1_555 1_555 no O5 O3 H13 92.8(3) 1_555 1_555 2_555 no H8 O3 H12 54.2(2) 2_545 1_555 1_555 no H8 O3 H13 147.4(3) 2_545 1_555 2_555 no H12 O3 H13 141.7(3) 1_555 1_555 2_555 no CL1 O4 O1 31.4(5) 1_555 1_555 1_555 yes CL1 O4 O2 36.3(6) 1_555 1_555 1_555 yes CL1 O4 O3 36.3(5) 1_555 1_555 1_555 yes CL1 O4 H5 139.9(10) 1_555 1_555 3_556 no CL1 O4 H6 140.1(8) 1_555 1_555 3_556 no CL1 O4 H9 101.5(7) 1_555 1_555 2_545 no CL1 O4 H12 104.4(8) 1_555 1_555 1_555 no O1 O4 O2 58.4(7) 1_555 1_555 1_555 yes O1 O4 O3 59.1(5) 1_555 1_555 1_555 yes O1 O4 H5 145.1(9) 1_555 1_555 3_556 no O1 O4 H6 109.5(6) 1_555 1_555 3_556 no O1 O4 H9 131.4(7) 1_555 1_555 2_545 no O1 O4 H12 110.3(8) 1_555 1_555 1_555 no O2 O4 O3 59.5(5) 1_555 1_555 1_555 yes O2 O4 H5 103.6(7) 1_555 1_555 3_556 no O2 O4 H6 136.5(8) 1_555 1_555 3_556 no O2 O4 H9 74.5(6) 1_555 1_555 2_545 no O2 O4 H12 126.1(7) 1_555 1_555 1_555 no O3 O4 H5 141.4(6) 1_555 1_555 3_556 no O3 O4 H6 155.3(8) 1_555 1_555 3_556 no O3 O4 H9 88.4(5) 1_555 1_555 2_545 no O3 O4 H12 70.0(5) 1_555 1_555 1_555 no H5 O4 H6 61.1(3) 3_556 1_555 3_556 no H5 O4 H9 53.0(2) 3_556 1_555 2_545 no H5 O4 H12 104.3(4) 3_556 1_555 1_555 no H6 O4 H9 112.7(5) 3_556 1_555 2_545 no H6 O4 H12 97.4(5) 3_556 1_555 1_555 no H9 O4 H12 87.1(4) 2_545 1_555 1_555 no AG1 O5 CL2 121.6(7) 4_454 1_555 1_555 yes AG1 O5 O3 54.1(3) 4_454 1_555 1_555 yes AG1 O5 O6 111.0(6) 4_454 1_555 1_555 yes AG1 O5 O7 150.6(6) 4_454 1_555 1_555 yes AG1 O5 O8 89.9(5) 4_454 1_555 1_555 yes AG1 O5 H2 55.3(2) 4_454 1_555 4_454 no AG1 O5 H7 116.0(4) 4_454 1_555 2_545 no AG1 O5 H8 82.9(3) 4_454 1_555 2_545 no CL2 O5 O3 125.5(6) 1_555 1_555 1_555 yes CL2 O5 O6 36.1(4) 1_555 1_555 1_555 yes CL2 O5 O7 34.1(5) 1_555 1_555 1_555 yes CL2 O5 O8 38.1(5) 1_555 1_555 1_555 yes CL2 O5 H2 117.7(6) 1_555 1_555 4_454 no CL2 O5 H7 117.9(6) 1_555 1_555 2_545 no CL2 O5 H8 153.2(7) 1_555 1_555 2_545 no O3 O5 O6 90.5(5) 1_555 1_555 1_555 yes O3 O5 O7 145.0(5) 1_555 1_555 1_555 yes O3 O5 O8 125.2(6) 1_555 1_555 1_555 yes O3 O5 H2 101.4(3) 1_555 1_555 4_454 no O3 O5 H7 105.5(4) 1_555 1_555 2_545 no O3 O5 H8 57.7(3) 1_555 1_555 2_545 no O6 O5 O7 60.2(5) 1_555 1_555 1_555 yes O6 O5 O8 63.1(6) 1_555 1_555 1_555 yes O6 O5 H2 144.4(6) 1_555 1_555 4_454 no O6 O5 H7 130.9(5) 1_555 1_555 2_545 no O6 O5 H8 129.3(6) 1_555 1_555 2_545 no O7 O5 O8 60.8(6) 1_555 1_555 1_555 yes O7 O5 H2 113.6(5) 1_555 1_555 4_454 no O7 O5 H7 83.8(5) 1_555 1_555 2_545 no O7 O5 H8 125.3(6) 1_555 1_555 2_545 no O8 O5 H2 83.0(5) 1_555 1_555 4_454 no O8 O5 H7 128.4(6) 1_555 1_555 2_545 no O8 O5 H8 167.3(6) 1_555 1_555 2_545 no H2 O5 H7 78.2(3) 4_454 1_555 2_545 no H2 O5 H8 84.3(3) 4_454 1_555 2_545 no H7 O5 H8 48.1(2) 2_545 1_555 2_545 no AG2 O6 CL2 122.3(7) 1_555 1_555 1_555 yes AG2 O6 O5 87.8(5) 1_555 1_555 1_555 yes AG2 O6 O7 129.9(7) 1_555 1_555 1_555 yes AG2 O6 O8 134.8(6) 1_555 1_555 1_555 yes AG2 O6 H4 111.4(4) 1_555 1_555 4_554 no CL2 O6 O5 34.8(4) 1_555 1_555 1_555 yes CL2 O6 O7 34.3(4) 1_555 1_555 1_555 yes CL2 O6 O8 33.9(4) 1_555 1_555 1_555 yes CL2 O6 H4 102.7(6) 1_555 1_555 4_554 no O5 O6 O7 59.6(5) 1_555 1_555 1_555 yes O5 O6 O8 57.1(5) 1_555 1_555 1_555 yes O5 O6 H4 124.3(6) 1_555 1_555 4_554 no O7 O6 O8 58.6(5) 1_555 1_555 1_555 yes O7 O6 H4 69.1(4) 1_555 1_555 4_554 no O8 O6 H4 112.0(6) 1_555 1_555 4_554 no CL2 O7 O5 34.5(4) 1_555 1_555 1_555 yes CL2 O7 O6 36.0(4) 1_555 1_555 1_555 yes CL2 O7 O8 36.1(5) 1_555 1_555 1_555 yes CL2 O7 H2 162.6(9) 1_555 1_555 2_645 no CL2 O7 H4 100.8(6) 1_555 1_555 4_554 no O5 O7 O6 60.3(5) 1_555 1_555 1_555 yes O5 O7 O8 58.6(5) 1_555 1_555 1_555 yes O5 O7 H2 155.8(7) 1_555 1_555 2_645 no O5 O7 H4 121.6(5) 1_555 1_555 4_554 no O6 O7 O8 62.4(6) 1_555 1_555 1_555 yes O6 O7 H2 143.7(6) 1_555 1_555 2_645 no O6 O7 H4 65.4(4) 1_555 1_555 4_554 no O8 O7 H2 127.5(6) 1_555 1_555 2_645 no O8 O7 H4 112.0(6) 1_555 1_555 4_554 no H2 O7 H4 79.8(3) 2_645 1_555 4_554 no CL2 O8 O5 36.8(4) 1_555 1_555 1_555 yes CL2 O8 O6 34.1(5) 1_555 1_555 1_555 yes CL2 O8 O7 34.6(5) 1_555 1_555 1_555 yes CL2 O8 H6 120.0(8) 1_555 1_555 4_554 no CL2 O8 H7 123.1(8) 1_555 1_555 4_554 no CL2 O8 H12 102.9(6) 1_555 1_555 2_555 no O5 O8 O6 59.8(5) 1_555 1_555 1_555 yes O5 O8 O7 60.6(5) 1_555 1_555 1_555 yes O5 O8 H6 156.8(7) 1_555 1_555 4_554 no O5 O8 H7 134.1(6) 1_555 1_555 4_554 no O5 O8 H12 97.2(5) 1_555 1_555 2_555 no O6 O8 O7 59.0(5) 1_555 1_555 1_555 yes O6 O8 H6 101.1(6) 1_555 1_555 4_554 no O6 O8 H7 133.7(7) 1_555 1_555 4_554 no O6 O8 H12 74.5(4) 1_555 1_555 2_555 no O7 O8 H6 99.1(6) 1_555 1_555 4_554 no O7 O8 H7 88.5(5) 1_555 1_555 4_554 no O7 O8 H12 133.5(6) 1_555 1_555 2_555 no H6 O8 H7 48.6(2) 4_554 1_555 4_554 no H6 O8 H12 89.2(3) 4_554 1_555 2_555 no H7 O8 H12 127.9(4) 4_554 1_555 2_555 no C2 C1 C3 30.0(5) 1_555 1_555 1_555 yes C2 C1 C4 59.3(5) 1_555 1_555 1_555 yes C2 C1 C5 89.0(6) 1_555 1_555 1_555 yes C2 C1 C6 118.1(7) 1_555 1_555 1_555 yes C2 C1 C7 121.4(7) 1_555 1_555 1_555 yes C2 C1 C8 124.5(6) 1_555 1_555 1_555 yes C2 C1 C9 116.6(5) 1_555 1_555 1_555 yes C2 C1 C15 110.3(6) 1_555 1_555 3_656 yes C2 C1 C16 94.1(5) 1_555 1_555 3_656 yes C2 C1 H1 24.6(4) 1_555 1_555 1_555 no C2 C1 H5 142.4(6) 1_555 1_555 1_555 no C3 C1 C4 29.4(3) 1_555 1_555 1_555 yes C3 C1 C5 59.0(4) 1_555 1_555 1_555 yes C3 C1 C6 88.1(6) 1_555 1_555 1_555 yes C3 C1 C7 151.3(6) 1_555 1_555 1_555 yes C3 C1 C8 147.9(4) 1_555 1_555 1_555 yes C3 C1 C9 125.4(4) 1_555 1_555 1_555 yes C3 C1 C15 133.5(4) 1_555 1_555 3_656 yes C3 C1 C16 107.2(4) 1_555 1_555 3_656 yes C3 C1 H1 54.5(3) 1_555 1_555 1_555 no C3 C1 H5 112.4(4) 1_555 1_555 1_555 no C4 C1 C5 29.7(3) 1_555 1_555 1_555 yes C4 C1 C6 58.8(5) 1_555 1_555 1_555 yes C4 C1 C7 176.4(5) 1_555 1_555 1_555 yes C4 C1 C8 154.8(4) 1_555 1_555 1_555 yes C4 C1 C9 124.3(4) 1_555 1_555 1_555 yes C4 C1 C15 147.4(4) 1_555 1_555 3_656 yes C4 C1 C16 115.7(4) 1_555 1_555 3_656 yes C4 C1 H1 83.9(3) 1_555 1_555 1_555 no C4 C1 H5 83.1(3) 1_555 1_555 1_555 no C5 C1 C6 29.1(5) 1_555 1_555 1_555 yes C5 C1 C7 149.4(6) 1_555 1_555 1_555 yes C5 C1 C8 136.1(4) 1_555 1_555 1_555 yes C5 C1 C9 112.9(4) 1_555 1_555 1_555 yes C5 C1 C15 141.8(4) 1_555 1_555 3_656 yes C5 C1 C16 118.2(4) 1_555 1_555 3_656 yes C5 C1 H1 113.6(4) 1_555 1_555 1_555 no C5 C1 H5 53.4(3) 1_555 1_555 1_555 no C6 C1 C7 120.4(7) 1_555 1_555 1_555 yes C6 C1 C8 110.8(5) 1_555 1_555 1_555 yes C6 C1 C9 96.5(5) 1_555 1_555 1_555 yes C6 C1 C15 122.2(6) 1_555 1_555 3_656 yes C6 C1 C16 113.2(6) 1_555 1_555 3_656 yes C6 C1 H1 142.7(6) 1_555 1_555 1_555 no C6 C1 H5 24.3(4) 1_555 1_555 1_555 no C7 C1 C8 28.4(3) 1_555 1_555 1_555 yes C7 C1 C9 58.9(4) 1_555 1_555 1_555 yes C7 C1 C15 29.4(3) 1_555 1_555 3_656 yes C7 C1 C16 61.1(4) 1_555 1_555 3_656 yes C7 C1 H1 96.9(5) 1_555 1_555 1_555 no C7 C1 H5 96.2(5) 1_555 1_555 1_555 no C8 C1 C9 30.6(2) 1_555 1_555 1_555 yes C8 C1 C15 57.7(3) 1_555 1_555 3_656 yes C8 C1 C16 89.4(3) 1_555 1_555 3_656 yes C8 C1 H1 102.6(3) 1_555 1_555 1_555 no C8 C1 H5 88.6(3) 1_555 1_555 1_555 no C9 C1 C15 88.3(3) 1_555 1_555 3_656 yes C9 C1 C16 120.0(3) 1_555 1_555 3_656 yes C9 C1 H1 104.3(3) 1_555 1_555 1_555 no C9 C1 H5 81.9(3) 1_555 1_555 1_555 no C15 C1 C16 31.7(2) 3_656 1_555 3_656 yes C15 C1 H1 89.5(3) 3_656 1_555 1_555 no C15 C1 H5 102.3(3) 3_656 1_555 1_555 no C16 C1 H1 82.6(3) 3_656 1_555 1_555 no C16 C1 H5 104.5(3) 3_656 1_555 1_555 no H1 C1 H5 166.9(4) 1_555 1_555 1_555 no AG1 C2 C1 106.0(5) 1_555 1_555 1_555 yes AG1 C2 C3 57.0(5) 1_555 1_555 1_555 yes AG1 C2 C4 61.2(3) 1_555 1_555 1_555 yes AG1 C2 C5 74.1(3) 1_555 1_555 1_555 yes AG1 C2 C6 90.1(3) 1_555 1_555 1_555 yes AG1 C2 C7 116.6(4) 1_555 1_555 1_555 yes AG1 C2 H1 106.0(5) 1_555 1_555 1_555 no AG1 C2 H2 60.9(2) 1_555 1_555 1_555 no C1 C2 C3 120.5(8) 1_555 1_555 1_555 yes C1 C2 C4 91.1(6) 1_555 1_555 1_555 yes C1 C2 C5 60.8(5) 1_555 1_555 1_555 yes C1 C2 C6 31.2(4) 1_555 1_555 1_555 yes C1 C2 C7 30.6(4) 1_555 1_555 1_555 yes C1 C2 H1 119.2(8) 1_555 1_555 1_555 no C1 C2 H2 144.8(7) 1_555 1_555 1_555 no C3 C2 C4 29.4(5) 1_555 1_555 1_555 yes C3 C2 C5 59.6(5) 1_555 1_555 1_555 yes C3 C2 C6 89.3(6) 1_555 1_555 1_555 yes C3 C2 C7 150.9(7) 1_555 1_555 1_555 yes C3 C2 H1 120.3(8) 1_555 1_555 1_555 no C3 C2 H2 24.4(4) 1_555 1_555 1_555 no C4 C2 C5 30.2(3) 1_555 1_555 1_555 yes C4 C2 C6 59.9(4) 1_555 1_555 1_555 yes C4 C2 C7 121.6(5) 1_555 1_555 1_555 yes C4 C2 H1 149.7(7) 1_555 1_555 1_555 no C4 C2 H2 53.8(3) 1_555 1_555 1_555 no C5 C2 C6 29.7(3) 1_555 1_555 1_555 yes C5 C2 C7 91.4(4) 1_555 1_555 1_555 yes C5 C2 H1 179.8(7) 1_555 1_555 1_555 no C5 C2 H2 84.0(4) 1_555 1_555 1_555 no C6 C2 C7 61.7(3) 1_555 1_555 1_555 yes C6 C2 H1 150.4(7) 1_555 1_555 1_555 no C6 C2 H2 113.7(4) 1_555 1_555 1_555 no C7 C2 H1 88.7(6) 1_555 1_555 1_555 no C7 C2 H2 175.2(5) 1_555 1_555 1_555 no H1 C2 H2 95.9(6) 1_555 1_555 1_555 no AG1 C3 C1 93.4(4) 1_555 1_555 1_555 yes AG1 C3 C2 94.0(6) 1_555 1_555 1_555 yes AG1 C3 C4 87.2(6) 1_555 1_555 1_555 yes AG1 C3 C5 90.2(4) 1_555 1_555 1_555 yes AG1 C3 C6 92.4(4) 1_555 1_555 1_555 yes AG1 C3 H1 93.7(4) 1_555 1_555 1_555 no AG1 C3 H2 89.5(6) 1_555 1_555 1_555 no AG1 C3 H3 85.2(3) 1_555 1_555 1_555 no C1 C3 C2 29.6(4) 1_555 1_555 1_555 yes C1 C3 C4 90.9(6) 1_555 1_555 1_555 yes C1 C3 C5 60.2(4) 1_555 1_555 1_555 yes C1 C3 C6 30.5(3) 1_555 1_555 1_555 yes C1 C3 H1 53.6(3) 1_555 1_555 1_555 no C1 C3 H2 149.1(8) 1_555 1_555 1_555 no C1 C3 H3 114.8(5) 1_555 1_555 1_555 no C2 C3 C4 120.5(9) 1_555 1_555 1_555 yes C2 C3 C5 89.8(6) 1_555 1_555 1_555 yes C2 C3 C6 60.1(5) 1_555 1_555 1_555 yes C2 C3 H1 24.0(4) 1_555 1_555 1_555 no C2 C3 H2 119.5(9) 1_555 1_555 1_555 no C2 C3 H3 144.3(7) 1_555 1_555 1_555 no C4 C3 C5 30.7(5) 1_555 1_555 1_555 yes C4 C3 C6 60.4(6) 1_555 1_555 1_555 yes C4 C3 H1 144.5(8) 1_555 1_555 1_555 no C4 C3 H2 120.0(9) 1_555 1_555 1_555 no C4 C3 H3 23.8(4) 1_555 1_555 1_555 no C5 C3 C6 29.7(3) 1_555 1_555 1_555 yes C5 C3 H1 113.8(5) 1_555 1_555 1_555 no C5 C3 H2 150.6(8) 1_555 1_555 1_555 no C5 C3 H3 54.6(3) 1_555 1_555 1_555 no C6 C3 H1 84.1(4) 1_555 1_555 1_555 no C6 C3 H2 178.0(8) 1_555 1_555 1_555 no C6 C3 H3 84.3(4) 1_555 1_555 1_555 no H1 C3 H2 95.5(7) 1_555 1_555 1_555 no H1 C3 H3 168.3(5) 1_555 1_555 1_555 no H2 C3 H3 96.1(7) 1_555 1_555 1_555 no AG1 C4 C1 79.2(3) 1_555 1_555 1_555 yes AG1 C4 C2 68.0(3) 1_555 1_555 1_555 yes AG1 C4 C3 62.6(5) 1_555 1_555 1_555 yes AG1 C4 C5 106.9(6) 1_555 1_555 1_555 yes AG1 C4 C6 93.8(4) 1_555 1_555 1_555 yes AG1 C4 H2 64.4(3) 1_555 1_555 1_555 no AG1 C4 H3 99.6(7) 1_555 1_555 1_555 no AG1 C4 H4 114.8(4) 1_555 1_555 1_555 no C1 C4 C2 29.6(3) 1_555 1_555 1_555 yes C1 C4 C3 59.7(5) 1_555 1_555 1_555 yes C1 C4 C5 59.2(6) 1_555 1_555 1_555 yes C1 C4 C6 30.0(3) 1_555 1_555 1_555 yes C1 C4 H2 84.2(4) 1_555 1_555 1_555 no C1 C4 H3 178.0(8) 1_555 1_555 1_555 no C1 C4 H4 83.5(3) 1_555 1_555 1_555 no C2 C4 C3 30.1(5) 1_555 1_555 1_555 yes C2 C4 C5 88.8(6) 1_555 1_555 1_555 yes C2 C4 C6 59.6(4) 1_555 1_555 1_555 yes C2 C4 H2 54.6(3) 1_555 1_555 1_555 no C2 C4 H3 151.2(9) 1_555 1_555 1_555 no C2 C4 H4 113.1(5) 1_555 1_555 1_555 no C3 C4 C5 118.9(9) 1_555 1_555 1_555 yes C3 C4 C6 89.7(6) 1_555 1_555 1_555 yes C3 C4 H2 24.5(5) 1_555 1_555 1_555 no C3 C4 H3 121(1) 1_555 1_555 1_555 no C3 C4 H4 143.2(7) 1_555 1_555 1_555 no C5 C4 C6 29.2(5) 1_555 1_555 1_555 yes C5 C4 H2 143.4(8) 1_555 1_555 1_555 no C5 C4 H3 119(1) 1_555 1_555 1_555 no C5 C4 H4 24.3(5) 1_555 1_555 1_555 no C6 C4 H2 114.2(5) 1_555 1_555 1_555 no C6 C4 H3 149.1(9) 1_555 1_555 1_555 no C6 C4 H4 53.5(3) 1_555 1_555 1_555 no H2 C4 H3 96.7(7) 1_555 1_555 1_555 no H2 C4 H4 167.6(5) 1_555 1_555 1_555 no H3 C4 H4 95.6(7) 1_555 1_555 1_555 no C1 C5 C2 30.2(3) 1_555 1_555 1_555 yes C1 C5 C3 60.7(4) 1_555 1_555 1_555 yes C1 C5 C4 91.1(7) 1_555 1_555 1_555 yes C1 C5 C6 29.9(5) 1_555 1_555 1_555 yes C1 C5 H3 115.2(5) 1_555 1_555 1_555 no C1 C5 H4 148.9(8) 1_555 1_555 1_555 no C1 C5 H5 54.5(3) 1_555 1_555 1_555 no C2 C5 C3 30.6(3) 1_555 1_555 1_555 yes C2 C5 C4 60.9(6) 1_555 1_555 1_555 yes C2 C5 C6 60.1(6) 1_555 1_555 1_555 yes C2 C5 H3 85.1(4) 1_555 1_555 1_555 no C2 C5 H4 179.0(8) 1_555 1_555 1_555 no C2 C5 H5 84.7(4) 1_555 1_555 1_555 no C3 C5 C4 30.4(5) 1_555 1_555 1_555 yes C3 C5 C6 90.7(7) 1_555 1_555 1_555 yes C3 C5 H3 54.5(3) 1_555 1_555 1_555 no C3 C5 H4 150.4(8) 1_555 1_555 1_555 no C3 C5 H5 115.3(5) 1_555 1_555 1_555 no C4 C5 C6 121.0(9) 1_555 1_555 1_555 yes C4 C5 H3 24.2(5) 1_555 1_555 1_555 no C4 C5 H4 120.0(9) 1_555 1_555 1_555 no C4 C5 H5 145.6(8) 1_555 1_555 1_555 no C6 C5 H3 145.2(8) 1_555 1_555 1_555 no C6 C5 H4 119.0(9) 1_555 1_555 1_555 no C6 C5 H5 24.6(4) 1_555 1_555 1_555 no H3 C5 H4 95.9(7) 1_555 1_555 1_555 no H3 C5 H5 169.8(6) 1_555 1_555 1_555 no H4 C5 H5 94.3(7) 1_555 1_555 1_555 no C1 C6 C2 30.8(4) 1_555 1_555 1_555 yes C1 C6 C3 61.3(5) 1_555 1_555 1_555 yes C1 C6 C4 91.2(6) 1_555 1_555 1_555 yes C1 C6 C5 121.0(8) 1_555 1_555 1_555 yes C1 C6 C7 30.9(4) 1_555 1_555 1_555 yes C1 C6 H4 146.0(7) 1_555 1_555 1_555 no C1 C6 H5 119.4(8) 1_555 1_555 1_555 no C2 C6 C3 30.6(3) 1_555 1_555 1_555 yes C2 C6 C4 60.5(4) 1_555 1_555 1_555 yes C2 C6 C5 90.2(6) 1_555 1_555 1_555 yes C2 C6 C7 61.7(3) 1_555 1_555 1_555 yes C2 C6 H4 115.2(4) 1_555 1_555 1_555 no C2 C6 H5 150.1(8) 1_555 1_555 1_555 no C3 C6 C4 29.9(3) 1_555 1_555 1_555 yes C3 C6 C5 59.7(6) 1_555 1_555 1_555 yes C3 C6 C7 92.2(4) 1_555 1_555 1_555 yes C3 C6 H4 84.6(4) 1_555 1_555 1_555 no C3 C6 H5 178.8(7) 1_555 1_555 1_555 no C4 C6 C5 29.8(5) 1_555 1_555 1_555 yes C4 C6 C7 122.1(5) 1_555 1_555 1_555 yes C4 C6 H4 54.8(3) 1_555 1_555 1_555 no C4 C6 H5 149.4(8) 1_555 1_555 1_555 no C5 C6 C7 151.7(7) 1_555 1_555 1_555 yes C5 C6 H4 25.0(5) 1_555 1_555 1_555 no C5 C6 H5 119.6(9) 1_555 1_555 1_555 no C7 C6 H4 175.7(4) 1_555 1_555 1_555 no C7 C6 H5 88.5(6) 1_555 1_555 1_555 no H4 C6 H5 94.6(6) 1_555 1_555 1_555 no C1 C7 C2 28.0(4) 1_555 1_555 1_555 yes C1 C7 C6 28.6(4) 1_555 1_555 1_555 yes C1 C7 C7 178.7(6) 1_555 1_555 3_656 yes C1 C7 C8 121.0(6) 1_555 1_555 1_555 yes C1 C7 C8 148.9(5) 1_555 1_555 3_656 yes C1 C7 C9 90.5(5) 1_555 1_555 1_555 yes C1 C7 C15 150.9(5) 1_555 1_555 1_555 yes C1 C7 C15 119.3(6) 1_555 1_555 3_656 yes C1 C7 C16 87.1(4) 1_555 1_555 3_656 yes C1 C7 H1 49.3(4) 1_555 1_555 1_555 no C1 C7 H5 49.9(4) 1_555 1_555 1_555 no C2 C7 C6 56.6(3) 1_555 1_555 1_555 yes C2 C7 C7 151.4(5) 1_555 1_555 3_656 yes C2 C7 C8 124.1(5) 1_555 1_555 1_555 yes C2 C7 C8 133.5(4) 1_555 1_555 3_656 yes C2 C7 C9 97.0(4) 1_555 1_555 1_555 yes C2 C7 C15 145.9(4) 1_555 1_555 1_555 yes C2 C7 C15 109.1(5) 1_555 1_555 3_656 yes C2 C7 C16 80.9(3) 1_555 1_555 3_656 yes C2 C7 H1 21.3(2) 1_555 1_555 1_555 no C2 C7 H5 77.9(3) 1_555 1_555 1_555 no C6 C7 C7 151.9(5) 1_555 1_555 3_656 yes C6 C7 C8 111.1(5) 1_555 1_555 1_555 yes C6 C7 C8 144.0(4) 1_555 1_555 3_656 yes C6 C7 C9 84.9(3) 1_555 1_555 1_555 yes C6 C7 C15 136.1(4) 1_555 1_555 1_555 yes C6 C7 C15 121.3(5) 1_555 1_555 3_656 yes C6 C7 C16 92.9(4) 1_555 1_555 3_656 yes C6 C7 H1 77.9(3) 1_555 1_555 1_555 no C6 C7 H5 21.3(2) 1_555 1_555 1_555 no C7 C7 C8 60.3(4) 3_656 1_555 1_555 yes C7 C7 C8 29.9(2) 3_656 1_555 3_656 yes C7 C7 C9 90.8(4) 3_656 1_555 1_555 yes C7 C7 C15 30.3(2) 3_656 1_555 1_555 yes C7 C7 C15 59.4(4) 3_656 1_555 3_656 yes C7 C7 C16 91.7(4) 3_656 1_555 3_656 yes C7 C7 H1 130.1(4) 3_656 1_555 1_555 no C7 C7 H5 130.7(4) 3_656 1_555 1_555 no C8 C7 C8 90.2(5) 1_555 1_555 3_656 yes C8 C7 C9 30.5(4) 1_555 1_555 1_555 yes C8 C7 C15 30.0(4) 1_555 1_555 1_555 yes C8 C7 C15 119.7(7) 1_555 1_555 3_656 yes C8 C7 C16 151.9(6) 1_555 1_555 3_656 yes C8 C7 H1 119.4(5) 1_555 1_555 1_555 no C8 C7 H5 99.6(5) 1_555 1_555 1_555 no C8 C7 C9 120.6(4) 3_656 1_555 1_555 yes C8 C7 C15 60.2(3) 3_656 1_555 1_555 yes C8 C7 C15 29.5(4) 3_656 1_555 3_656 yes C8 C7 C16 61.8(3) 3_656 1_555 3_656 yes C8 C7 H1 117.4(3) 3_656 1_555 1_555 no C8 C7 H5 130.9(3) 3_656 1_555 1_555 no C9 C7 C15 60.4(3) 1_555 1_555 1_555 yes C9 C7 C15 150.2(6) 1_555 1_555 3_656 yes C9 C7 C16 177.5(4) 1_555 1_555 3_656 yes C9 C7 H1 99.8(3) 1_555 1_555 1_555 no C9 C7 H5 80.2(3) 1_555 1_555 1_555 no C15 C7 C15 89.7(5) 1_555 1_555 3_656 yes C15 C7 C16 122.0(4) 1_555 1_555 3_656 yes C15 C7 H1 130.6(4) 1_555 1_555 1_555 no C15 C7 H5 118.5(3) 1_555 1_555 1_555 no C15 C7 C16 32.3(4) 3_656 1_555 3_656 yes C15 C7 H1 99.5(4) 3_656 1_555 1_555 no C15 C7 H5 118.6(5) 3_656 1_555 1_555 no C16 C7 H1 78.7(3) 3_656 1_555 1_555 no C16 C7 H5 98.1(3) 3_656 1_555 1_555 no H1 C7 H5 99.2(2) 1_555 1_555 1_555 no C1 C8 C7 30.7(4) 1_555 1_555 1_555 yes C1 C8 C7 120.5(4) 1_555 1_555 3_656 yes C1 C8 C8 90.7(4) 1_555 1_555 3_656 yes C1 C8 C9 90.6(5) 1_555 1_555 1_555 yes C1 C8 C10 90.7(3) 1_555 1_555 1_555 yes C1 C8 C14 91.2(3) 1_555 1_555 1_555 yes C1 C8 C15 150.6(5) 1_555 1_555 1_555 yes C1 C8 C15 61.0(3) 1_555 1_555 3_656 yes C1 C8 C16 178.2(4) 1_555 1_555 1_555 yes C1 C8 H6 90.2(3) 1_555 1_555 1_555 no C1 C8 H10 91.0(3) 1_555 1_555 1_555 no C7 C8 C7 89.8(5) 1_555 1_555 3_656 yes C7 C8 C8 60.0(4) 1_555 1_555 3_656 yes C7 C8 C9 121.3(7) 1_555 1_555 1_555 yes C7 C8 C10 117.9(5) 1_555 1_555 1_555 yes C7 C8 C14 117.2(5) 1_555 1_555 1_555 yes C7 C8 C15 119.9(6) 1_555 1_555 1_555 yes C7 C8 C15 30.4(4) 1_555 1_555 3_656 yes C7 C8 C16 149.8(6) 1_555 1_555 1_555 yes C7 C8 H6 110.2(5) 1_555 1_555 1_555 no C7 C8 H10 109.2(5) 1_555 1_555 1_555 no C7 C8 C8 29.8(2) 3_656 1_555 3_656 yes C7 C8 C9 148.8(5) 3_656 1_555 1_555 yes C7 C8 C10 140.2(4) 3_656 1_555 1_555 yes C7 C8 C14 136.8(4) 3_656 1_555 1_555 yes C7 C8 C15 30.1(4) 3_656 1_555 1_555 yes C7 C8 C15 59.5(3) 3_656 1_555 3_656 yes C7 C8 C16 60.1(3) 3_656 1_555 1_555 yes C7 C8 H6 125.6(3) 3_656 1_555 1_555 no C7 C8 H10 121.0(3) 3_656 1_555 1_555 no C8 C8 C9 177.2(7) 3_656 1_555 1_555 yes C8 C8 C10 153.9(5) 3_656 1_555 1_555 yes C8 C8 C14 149.1(5) 3_656 1_555 1_555 yes C8 C8 C15 59.9(4) 3_656 1_555 1_555 yes C8 C8 C15 29.7(3) 3_656 1_555 3_656 yes C8 C8 C16 89.9(4) 3_656 1_555 1_555 yes C8 C8 H6 132.5(4) 3_656 1_555 1_555 no C8 C8 H10 127.5(4) 3_656 1_555 1_555 no C9 C8 C10 28.5(4) 1_555 1_555 1_555 yes C9 C8 C14 28.4(4) 1_555 1_555 1_555 yes C9 C8 C15 118.7(6) 1_555 1_555 1_555 yes C9 C8 C15 151.6(5) 1_555 1_555 3_656 yes C9 C8 C16 88.8(4) 1_555 1_555 1_555 yes C9 C8 H6 50.0(4) 1_555 1_555 1_555 no C9 C8 H10 50.0(4) 1_555 1_555 1_555 no C10 C8 C14 56.9(3) 1_555 1_555 1_555 yes C10 C8 C15 115.9(5) 1_555 1_555 1_555 yes C10 C8 C15 142.0(4) 1_555 1_555 3_656 yes C10 C8 C16 89.6(3) 1_555 1_555 1_555 yes C10 C8 H6 21.5(2) 1_555 1_555 1_555 no C10 C8 H10 78.5(3) 1_555 1_555 1_555 no C14 C8 C15 113.4(5) 1_555 1_555 1_555 yes C14 C8 C15 139.9(4) 1_555 1_555 3_656 yes C14 C8 C16 87.5(3) 1_555 1_555 1_555 yes C14 C8 H6 78.4(3) 1_555 1_555 1_555 no C14 C8 H10 21.6(2) 1_555 1_555 1_555 no C15 C8 C15 89.6(5) 1_555 1_555 3_656 yes C15 C8 C16 30.0(4) 1_555 1_555 1_555 yes C15 C8 H6 109.9(5) 1_555 1_555 1_555 no C15 C8 H10 105.8(5) 1_555 1_555 1_555 no C15 C8 C16 119.5(4) 3_656 1_555 1_555 yes C15 C8 H6 125.9(3) 3_656 1_555 1_555 no C15 C8 H10 123.3(3) 3_656 1_555 1_555 no C16 C8 H6 90.8(3) 1_555 1_555 1_555 no C16 C8 H10 87.3(3) 1_555 1_555 1_555 no H6 C8 H10 99.9(2) 1_555 1_555 1_555 no C1 C9 C7 30.6(2) 1_555 1_555 1_555 yes C1 C9 C8 58.8(4) 1_555 1_555 1_555 yes C1 C9 C10 105.5(5) 1_555 1_555 1_555 yes C1 C9 C11 117.5(4) 1_555 1_555 1_555 yes C1 C9 C12 122.6(4) 1_555 1_555 1_555 yes C1 C9 C13 118.0(4) 1_555 1_555 1_555 yes C1 C9 C14 106.1(5) 1_555 1_555 1_555 yes C1 C9 C15 88.1(3) 1_555 1_555 1_555 yes C1 C9 C16 119.0(3) 1_555 1_555 1_555 yes C1 C9 H6 92.8(3) 1_555 1_555 1_555 no C1 C9 H10 93.6(3) 1_555 1_555 1_555 no C7 C9 C8 28.2(4) 1_555 1_555 1_555 yes C7 C9 C10 117.2(6) 1_555 1_555 1_555 yes C7 C9 C11 141.1(4) 1_555 1_555 1_555 yes C7 C9 C12 153.2(4) 1_555 1_555 1_555 yes C7 C9 C13 140.3(4) 1_555 1_555 1_555 yes C7 C9 C14 116.4(5) 1_555 1_555 1_555 yes C7 C9 C15 57.6(3) 1_555 1_555 1_555 yes C7 C9 C16 88.4(3) 1_555 1_555 1_555 yes C7 C9 H6 95.7(3) 1_555 1_555 1_555 no C7 C9 H10 94.8(3) 1_555 1_555 1_555 no C8 C9 C10 120.3(7) 1_555 1_555 1_555 yes C8 C9 C11 150.5(6) 1_555 1_555 1_555 yes C8 C9 C12 178.6(6) 1_555 1_555 1_555 yes C8 C9 C13 150.0(6) 1_555 1_555 1_555 yes C8 C9 C14 120.2(7) 1_555 1_555 1_555 yes C8 C9 C15 29.4(4) 1_555 1_555 1_555 yes C8 C9 C16 60.2(4) 1_555 1_555 1_555 yes C8 C9 H6 95.9(5) 1_555 1_555 1_555 no C8 C9 H10 95.7(5) 1_555 1_555 1_555 no C10 C9 C11 30.2(4) 1_555 1_555 1_555 yes C10 C9 C12 59.9(5) 1_555 1_555 1_555 yes C10 C9 C13 89.7(5) 1_555 1_555 1_555 yes C10 C9 C14 119.4(7) 1_555 1_555 1_555 yes C10 C9 C15 117.0(6) 1_555 1_555 1_555 yes C10 C9 C16 105.5(5) 1_555 1_555 1_555 yes C10 C9 H6 24.4(4) 1_555 1_555 1_555 no C10 C9 H10 144.0(6) 1_555 1_555 1_555 no C11 C9 C12 29.7(3) 1_555 1_555 1_555 yes C11 C9 C13 59.5(4) 1_555 1_555 1_555 yes C11 C9 C14 89.3(5) 1_555 1_555 1_555 yes C11 C9 C15 139.6(4) 1_555 1_555 1_555 yes C11 C9 C16 115.7(4) 1_555 1_555 1_555 yes C11 C9 H6 54.6(3) 1_555 1_555 1_555 no C11 C9 H10 113.8(4) 1_555 1_555 1_555 no C12 C9 C13 29.8(3) 1_555 1_555 1_555 yes C12 C9 C14 59.5(5) 1_555 1_555 1_555 yes C12 C9 C15 149.2(4) 1_555 1_555 1_555 yes C12 C9 C16 118.4(3) 1_555 1_555 1_555 yes C12 C9 H6 84.3(3) 1_555 1_555 1_555 no C12 C9 H10 84.1(3) 1_555 1_555 1_555 no C13 C9 C14 29.7(4) 1_555 1_555 1_555 yes C13 C9 C15 137.1(4) 1_555 1_555 1_555 yes C13 C9 C16 113.3(4) 1_555 1_555 1_555 yes C13 C9 H6 114.1(4) 1_555 1_555 1_555 no C13 C9 H10 54.3(3) 1_555 1_555 1_555 no C14 C9 C15 114.4(6) 1_555 1_555 1_555 yes C14 C9 C16 102.2(6) 1_555 1_555 1_555 yes C14 C9 H6 143.8(6) 1_555 1_555 1_555 no C14 C9 H10 24.6(4) 1_555 1_555 1_555 no C15 C9 C16 30.9(2) 1_555 1_555 1_555 yes C15 C9 H6 96.4(3) 1_555 1_555 1_555 no C15 C9 H10 93.4(3) 1_555 1_555 1_555 no C16 C9 H6 94.7(3) 1_555 1_555 1_555 no C16 C9 H10 90.6(3) 1_555 1_555 1_555 no H6 C9 H10 168.4(4) 1_555 1_555 1_555 no AG2 C10 C8 103.8(3) 1_555 1_555 1_555 yes AG2 C10 C9 95.1(5) 1_555 1_555 1_555 yes AG2 C10 C11 70.7(5) 1_555 1_555 1_555 yes AG2 C10 C12 70.1(3) 1_555 1_555 1_555 yes AG2 C10 C13 75.4(3) 1_555 1_555 1_555 yes AG2 C10 C14 84.5(3) 1_555 1_555 1_555 yes AG2 C10 H6 104.6(6) 1_555 1_555 1_555 no AG2 C10 H7 74.9(2) 1_555 1_555 1_555 no C8 C10 C9 31.2(4) 1_555 1_555 1_555 yes C8 C10 C11 151.3(7) 1_555 1_555 1_555 yes C8 C10 C12 121.3(4) 1_555 1_555 1_555 yes C8 C10 C13 91.5(4) 1_555 1_555 1_555 yes C8 C10 C14 61.3(3) 1_555 1_555 1_555 yes C8 C10 H6 88.5(5) 1_555 1_555 1_555 no C8 C10 H7 175.0(5) 1_555 1_555 1_555 no C9 C10 C11 120.1(8) 1_555 1_555 1_555 yes C9 C10 C12 90.1(6) 1_555 1_555 1_555 yes C9 C10 C13 60.3(5) 1_555 1_555 1_555 yes C9 C10 C14 30.2(4) 1_555 1_555 1_555 yes C9 C10 H6 119.7(8) 1_555 1_555 1_555 no C9 C10 H7 143.8(6) 1_555 1_555 1_555 no C11 C10 C12 30.0(5) 1_555 1_555 1_555 yes C11 C10 C13 59.8(5) 1_555 1_555 1_555 yes C11 C10 C14 90.0(6) 1_555 1_555 1_555 yes C11 C10 H6 120.2(8) 1_555 1_555 1_555 no C11 C10 H7 23.7(4) 1_555 1_555 1_555 no C12 C10 C13 29.8(3) 1_555 1_555 1_555 yes C12 C10 C14 59.9(4) 1_555 1_555 1_555 yes C12 C10 H6 150.2(7) 1_555 1_555 1_555 no C12 C10 H7 53.7(3) 1_555 1_555 1_555 no C13 C10 C14 30.1(3) 1_555 1_555 1_555 yes C13 C10 H6 180.0(7) 1_555 1_555 1_555 no C13 C10 H7 83.5(3) 1_555 1_555 1_555 no C14 C10 H6 149.9(7) 1_555 1_555 1_555 no C14 C10 H7 113.7(4) 1_555 1_555 1_555 no H6 C10 H7 96.5(6) 1_555 1_555 1_555 no AG2 C11 C9 77.2(3) 1_555 1_555 1_555 yes AG2 C11 C10 78.3(5) 1_555 1_555 1_555 yes AG2 C11 C12 90.1(6) 1_555 1_555 1_555 yes AG2 C11 C13 84.0(4) 1_555 1_555 1_555 yes AG2 C11 C14 79.2(3) 1_555 1_555 1_555 yes AG2 C11 H6 81.8(3) 1_555 1_555 1_555 no AG2 C11 H7 101.3(6) 1_555 1_555 1_555 no AG2 C11 H8 95.0(3) 1_555 1_555 1_555 no C9 C11 C10 29.7(4) 1_555 1_555 1_555 yes C9 C11 C12 89.4(6) 1_555 1_555 1_555 yes C9 C11 C13 60.0(4) 1_555 1_555 1_555 yes C9 C11 C14 29.8(3) 1_555 1_555 1_555 yes C9 C11 H6 53.7(3) 1_555 1_555 1_555 no C9 C11 H7 150.4(8) 1_555 1_555 1_555 no C9 C11 H8 113.9(4) 1_555 1_555 1_555 no C10 C11 C12 119.1(8) 1_555 1_555 1_555 yes C10 C11 C13 89.7(6) 1_555 1_555 1_555 yes C10 C11 C14 59.5(5) 1_555 1_555 1_555 yes C10 C11 H6 24.0(4) 1_555 1_555 1_555 no C10 C11 H7 120.7(9) 1_555 1_555 1_555 no C10 C11 H8 143.6(7) 1_555 1_555 1_555 no C12 C11 C13 29.4(5) 1_555 1_555 1_555 yes C12 C11 C14 59.6(5) 1_555 1_555 1_555 yes C12 C11 H6 143.1(7) 1_555 1_555 1_555 no C12 C11 H7 120.2(8) 1_555 1_555 1_555 no C12 C11 H8 24.5(4) 1_555 1_555 1_555 no C13 C11 C14 30.2(3) 1_555 1_555 1_555 yes C13 C11 H6 113.6(4) 1_555 1_555 1_555 no C13 C11 H7 149.7(8) 1_555 1_555 1_555 no C13 C11 H8 53.9(3) 1_555 1_555 1_555 no C14 C11 H6 83.5(3) 1_555 1_555 1_555 no C14 C11 H7 179.5(7) 1_555 1_555 1_555 no C14 C11 H8 84.1(3) 1_555 1_555 1_555 no H6 C11 H7 96.7(6) 1_555 1_555 1_555 no H6 C11 H8 167.5(5) 1_555 1_555 1_555 no H7 C11 H8 95.7(6) 1_555 1_555 1_555 no AG2 C12 C9 66.4(2) 1_555 1_555 1_555 yes AG2 C12 C10 59.4(3) 1_555 1_555 1_555 yes AG2 C12 C11 61.9(5) 1_555 1_555 1_555 yes AG2 C12 C13 94.8(6) 1_555 1_555 1_555 yes AG2 C12 C14 79.2(3) 1_555 1_555 1_555 yes AG2 C12 H7 69.7(2) 1_555 1_555 1_555 no AG2 C12 H8 113.1(6) 1_555 1_555 1_555 no AG2 C12 H9 106.6(3) 1_555 1_555 1_555 no C9 C12 C10 30.0(3) 1_555 1_555 1_555 yes C9 C12 C11 60.9(5) 1_555 1_555 1_555 yes C9 C12 C13 60.3(5) 1_555 1_555 1_555 yes C9 C12 C14 29.8(3) 1_555 1_555 1_555 yes C9 C12 H7 85.1(3) 1_555 1_555 1_555 no C9 C12 H8 179.0(7) 1_555 1_555 1_555 no C9 C12 H9 84.7(3) 1_555 1_555 1_555 no C10 C12 C11 30.9(5) 1_555 1_555 1_555 yes C10 C12 C13 90.3(6) 1_555 1_555 1_555 yes C10 C12 C14 59.8(4) 1_555 1_555 1_555 yes C10 C12 H7 55.1(3) 1_555 1_555 1_555 no C10 C12 H8 150.5(7) 1_555 1_555 1_555 no C10 C12 H9 114.7(4) 1_555 1_555 1_555 no C11 C12 C13 121.2(8) 1_555 1_555 1_555 yes C11 C12 C14 90.7(6) 1_555 1_555 1_555 yes C11 C12 H7 24.3(4) 1_555 1_555 1_555 no C11 C12 H8 119.7(8) 1_555 1_555 1_555 no C11 C12 H9 145.6(7) 1_555 1_555 1_555 no C13 C12 C14 30.5(5) 1_555 1_555 1_555 yes C13 C12 H7 145.5(7) 1_555 1_555 1_555 no C13 C12 H8 119.1(9) 1_555 1_555 1_555 no C13 C12 H9 24.4(4) 1_555 1_555 1_555 no C14 C12 H7 114.9(4) 1_555 1_555 1_555 no C14 C12 H8 149.6(8) 1_555 1_555 1_555 no C14 C12 H9 54.9(3) 1_555 1_555 1_555 no H7 C12 H8 95.5(6) 1_555 1_555 1_555 no H7 C12 H9 169.8(5) 1_555 1_555 1_555 no H8 C12 H9 94.7(6) 1_555 1_555 1_555 no C9 C13 C10 30.0(3) 1_555 1_555 1_555 yes C9 C13 C11 60.5(4) 1_555 1_555 1_555 yes C9 C13 C12 89.9(6) 1_555 1_555 1_555 yes C9 C13 C14 29.4(5) 1_555 1_555 1_555 yes C9 C13 H3 92.2(3) 1_555 1_555 3_666 no C9 C13 H8 114.6(4) 1_555 1_555 1_555 no C9 C13 H9 150.1(7) 1_555 1_555 1_555 no C9 C13 H10 53.7(3) 1_555 1_555 1_555 no C10 C13 C11 30.5(3) 1_555 1_555 1_555 yes C10 C13 C12 59.9(5) 1_555 1_555 1_555 yes C10 C13 C14 59.4(5) 1_555 1_555 1_555 yes C10 C13 H3 91.6(3) 1_555 1_555 3_666 no C10 C13 H8 84.5(4) 1_555 1_555 1_555 no C10 C13 H9 179.9(7) 1_555 1_555 1_555 no C10 C13 H10 83.7(4) 1_555 1_555 1_555 no C11 C13 C12 29.4(5) 1_555 1_555 1_555 yes C11 C13 C14 89.9(6) 1_555 1_555 1_555 yes C11 C13 H3 90.2(4) 1_555 1_555 3_666 no C11 C13 H8 54.0(3) 1_555 1_555 1_555 no C11 C13 H9 149.4(8) 1_555 1_555 1_555 no C11 C13 H10 114.2(5) 1_555 1_555 1_555 no C12 C13 C14 119.3(8) 1_555 1_555 1_555 yes C12 C13 H3 89.3(6) 1_555 1_555 3_666 no C12 C13 H8 24.7(4) 1_555 1_555 1_555 no C12 C13 H9 120.0(9) 1_555 1_555 1_555 no C12 C13 H10 143.6(7) 1_555 1_555 1_555 no C14 C13 H3 92.3(5) 1_555 1_555 3_666 no C14 C13 H8 144.0(7) 1_555 1_555 1_555 no C14 C13 H9 120.7(9) 1_555 1_555 1_555 no C14 C13 H10 24.3(4) 1_555 1_555 1_555 no H3 C13 H8 88.8(3) 3_666 1_555 1_555 no H3 C13 H9 88.4(6) 3_666 1_555 1_555 no H3 C13 H10 92.1(3) 3_666 1_555 1_555 no H8 C13 H9 95.3(6) 1_555 1_555 1_555 no H8 C13 H10 168.3(5) 1_555 1_555 1_555 no H9 C13 H10 96.4(6) 1_555 1_555 1_555 no C8 C14 C9 31.3(4) 1_555 1_555 1_555 yes C8 C14 C10 61.7(3) 1_555 1_555 1_555 yes C8 C14 C11 92.3(4) 1_555 1_555 1_555 yes C8 C14 C12 122.0(4) 1_555 1_555 1_555 yes C8 C14 C13 152.1(7) 1_555 1_555 1_555 yes C8 C14 H9 176.1(4) 1_555 1_555 1_555 no C8 C14 H10 88.1(6) 1_555 1_555 1_555 no C9 C14 C10 30.4(4) 1_555 1_555 1_555 yes C9 C14 C11 60.9(5) 1_555 1_555 1_555 yes C9 C14 C12 90.7(5) 1_555 1_555 1_555 yes C9 C14 C13 120.8(8) 1_555 1_555 1_555 yes C9 C14 H9 144.8(6) 1_555 1_555 1_555 no C9 C14 H10 119.4(8) 1_555 1_555 1_555 no C10 C14 C11 30.5(3) 1_555 1_555 1_555 yes C10 C14 C12 60.2(4) 1_555 1_555 1_555 yes C10 C14 C13 90.4(6) 1_555 1_555 1_555 yes C10 C14 H9 114.4(4) 1_555 1_555 1_555 no C10 C14 H10 149.8(7) 1_555 1_555 1_555 no C11 C14 C12 29.7(3) 1_555 1_555 1_555 yes C11 C14 C13 59.9(5) 1_555 1_555 1_555 yes C11 C14 H9 83.9(3) 1_555 1_555 1_555 no C11 C14 H10 179.6(7) 1_555 1_555 1_555 no C12 C14 C13 30.2(5) 1_555 1_555 1_555 yes C12 C14 H9 54.2(3) 1_555 1_555 1_555 no C12 C14 H10 149.9(7) 1_555 1_555 1_555 no C13 C14 H9 24.0(4) 1_555 1_555 1_555 no C13 C14 H10 119.7(9) 1_555 1_555 1_555 no H9 C14 H10 95.7(6) 1_555 1_555 1_555 no C1 C15 C7 121.6(4) 3_656 1_555 1_555 yes C1 C15 C7 31.3(4) 3_656 1_555 3_656 yes C1 C15 C8 151.7(5) 3_656 1_555 1_555 yes C1 C15 C8 61.3(3) 3_656 1_555 3_656 yes C1 C15 C9 176.4(4) 3_656 1_555 1_555 yes C1 C15 C15 91.1(4) 3_656 1_555 3_656 yes C1 C15 C16 86.0(5) 3_656 1_555 1_555 yes C1 C15 C17 90.1(4) 3_656 1_555 1_555 yes C1 C15 C21 80.7(4) 3_656 1_555 1_555 yes C1 C15 H11 94.8(3) 3_656 1_555 1_555 no C1 C15 H15 79.8(3) 3_656 1_555 1_555 no C7 C15 C7 90.3(5) 1_555 1_555 3_656 yes C7 C15 C8 30.1(4) 1_555 1_555 1_555 yes C7 C15 C8 60.3(3) 1_555 1_555 3_656 yes C7 C15 C9 62.0(3) 1_555 1_555 1_555 yes C7 C15 C15 30.4(3) 1_555 1_555 3_656 yes C7 C15 C16 152.4(6) 1_555 1_555 1_555 yes C7 C15 C17 139.6(4) 1_555 1_555 1_555 yes C7 C15 C21 144.5(5) 1_555 1_555 1_555 yes C7 C15 H11 121.9(3) 1_555 1_555 1_555 no C7 C15 H15 127.7(4) 1_555 1_555 1_555 no C7 C15 C8 120.4(6) 3_656 1_555 1_555 yes C7 C15 C8 30.0(4) 3_656 1_555 3_656 yes C7 C15 C9 152.3(6) 3_656 1_555 1_555 yes C7 C15 C15 59.8(4) 3_656 1_555 3_656 yes C7 C15 C16 117.3(7) 3_656 1_555 1_555 yes C7 C15 C17 117.8(6) 3_656 1_555 1_555 yes C7 C15 C21 107.7(6) 3_656 1_555 1_555 yes C7 C15 H11 115.1(5) 3_656 1_555 1_555 no C7 C15 H15 99.4(5) 3_656 1_555 1_555 no C8 C15 C8 90.4(5) 1_555 1_555 3_656 yes C8 C15 C9 31.9(4) 1_555 1_555 1_555 yes C8 C15 C15 60.6(4) 1_555 1_555 3_656 yes C8 C15 C16 122.3(7) 1_555 1_555 1_555 yes C8 C15 C17 114.7(5) 1_555 1_555 1_555 yes C8 C15 C21 123.7(6) 1_555 1_555 1_555 yes C8 C15 H11 103.6(5) 1_555 1_555 1_555 no C8 C15 H15 117.0(5) 1_555 1_555 1_555 no C8 C15 C9 122.3(4) 3_656 1_555 1_555 yes C8 C15 C15 29.9(2) 3_656 1_555 3_656 yes C8 C15 C16 147.2(6) 3_656 1_555 1_555 yes C8 C15 C17 142.0(5) 3_656 1_555 1_555 yes C8 C15 C21 131.9(4) 3_656 1_555 1_555 yes C8 C15 H11 129.5(4) 3_656 1_555 1_555 no C8 C15 H15 116.2(3) 3_656 1_555 1_555 no C9 C15 C15 92.4(4) 1_555 1_555 3_656 yes C9 C15 C16 90.4(5) 1_555 1_555 1_555 yes C9 C15 C17 87.0(4) 1_555 1_555 1_555 yes C9 C15 C21 96.0(4) 1_555 1_555 1_555 yes C9 C15 H11 83.2(3) 1_555 1_555 1_555 no C9 C15 H15 97.5(3) 1_555 1_555 1_555 no C15 C15 C16 176.8(7) 3_656 1_555 1_555 yes C15 C15 C17 153.4(5) 3_656 1_555 1_555 yes C15 C15 C21 149.1(5) 3_656 1_555 1_555 yes C15 C15 H11 132.2(4) 3_656 1_555 1_555 no C15 C15 H15 127.6(4) 3_656 1_555 1_555 no C16 C15 C17 28.2(4) 1_555 1_555 1_555 yes C16 C15 C21 28.8(4) 1_555 1_555 1_555 yes C16 C15 H11 49.6(4) 1_555 1_555 1_555 no C16 C15 H15 50.4(4) 1_555 1_555 1_555 no C17 C15 C21 57.0(3) 1_555 1_555 1_555 yes C17 C15 H11 21.5(2) 1_555 1_555 1_555 no C17 C15 H15 78.6(3) 1_555 1_555 1_555 no C21 C15 H11 78.4(3) 1_555 1_555 1_555 no C21 C15 H15 21.7(2) 1_555 1_555 1_555 no H11 C15 H15 100.1(2) 1_555 1_555 1_555 no C1 C16 C7 31.9(2) 3_656 1_555 3_656 yes C1 C16 C8 90.0(3) 3_656 1_555 1_555 yes C1 C16 C9 121.0(3) 3_656 1_555 1_555 yes C1 C16 C15 62.3(4) 3_656 1_555 1_555 yes C1 C16 C17 109.8(6) 3_656 1_555 1_555 yes C1 C16 C18 115.2(4) 3_656 1_555 1_555 yes C1 C16 C19 113.2(4) 3_656 1_555 1_555 yes C1 C16 C20 105.6(4) 3_656 1_555 1_555 yes C1 C16 C21 93.9(5) 3_656 1_555 1_555 yes C1 C16 H11 101.7(3) 3_656 1_555 1_555 no C1 C16 H15 83.6(3) 3_656 1_555 1_555 no C7 C16 C8 58.1(3) 3_656 1_555 1_555 yes C7 C16 C9 89.1(3) 3_656 1_555 1_555 yes C7 C16 C15 30.4(4) 3_656 1_555 1_555 yes C7 C16 C17 120.6(6) 3_656 1_555 1_555 yes C7 C16 C18 140.3(5) 3_656 1_555 1_555 yes C7 C16 C19 145.0(4) 3_656 1_555 1_555 yes C7 C16 C20 131.4(4) 3_656 1_555 1_555 yes C7 C16 C21 109.0(5) 3_656 1_555 1_555 yes C7 C16 H11 101.1(4) 3_656 1_555 1_555 no C7 C16 H15 88.9(3) 3_656 1_555 1_555 no C8 C16 C9 31.0(2) 1_555 1_555 1_555 yes C8 C16 C15 27.7(4) 1_555 1_555 1_555 yes C8 C16 C17 113.7(6) 1_555 1_555 1_555 yes C8 C16 C18 139.8(4) 1_555 1_555 1_555 yes C8 C16 C19 156.8(4) 1_555 1_555 1_555 yes C8 C16 C20 146.1(5) 1_555 1_555 1_555 yes C8 C16 C21 121.5(6) 1_555 1_555 1_555 yes C8 C16 H11 91.3(3) 1_555 1_555 1_555 no C8 C16 H15 99.1(3) 1_555 1_555 1_555 no C9 C16 C15 58.7(4) 1_555 1_555 1_555 yes C9 C16 C17 100.2(6) 1_555 1_555 1_555 yes C9 C16 C18 116.1(4) 1_555 1_555 1_555 yes C9 C16 C19 125.8(4) 1_555 1_555 1_555 yes C9 C16 C20 124.7(4) 1_555 1_555 1_555 yes C9 C16 C21 114.0(6) 1_555 1_555 1_555 yes C9 C16 H11 85.6(3) 1_555 1_555 1_555 no C9 C16 H15 100.7(3) 1_555 1_555 1_555 no C15 C16 C17 121.0(7) 1_555 1_555 1_555 yes C15 C16 C18 151.0(6) 1_555 1_555 1_555 yes C15 C16 C19 175.4(6) 1_555 1_555 1_555 yes C15 C16 C20 149.2(6) 1_555 1_555 1_555 yes C15 C16 C21 119.6(7) 1_555 1_555 1_555 yes C15 C16 H11 96.6(5) 1_555 1_555 1_555 no C15 C16 H15 95.0(5) 1_555 1_555 1_555 no C17 C16 C18 30.1(5) 1_555 1_555 1_555 yes C17 C16 C19 59.7(5) 1_555 1_555 1_555 yes C17 C16 C20 89.4(6) 1_555 1_555 1_555 yes C17 C16 C21 119.3(7) 1_555 1_555 1_555 yes C17 C16 H11 24.5(4) 1_555 1_555 1_555 no C17 C16 H15 143.9(6) 1_555 1_555 1_555 no C18 C16 C19 29.5(4) 1_555 1_555 1_555 yes C18 C16 C20 59.3(4) 1_555 1_555 1_555 yes C18 C16 C21 89.1(6) 1_555 1_555 1_555 yes C18 C16 H11 54.6(3) 1_555 1_555 1_555 no C18 C16 H15 113.8(4) 1_555 1_555 1_555 no C19 C16 C20 29.8(4) 1_555 1_555 1_555 yes C19 C16 C21 59.6(5) 1_555 1_555 1_555 yes C19 C16 H11 84.2(3) 1_555 1_555 1_555 no C19 C16 H15 84.2(4) 1_555 1_555 1_555 no C20 C16 C21 29.8(5) 1_555 1_555 1_555 yes C20 C16 H11 113.9(4) 1_555 1_555 1_555 no C20 C16 H15 54.5(3) 1_555 1_555 1_555 no C21 C16 H11 143.8(6) 1_555 1_555 1_555 no C21 C16 H15 24.6(4) 1_555 1_555 1_555 no H11 C16 H15 168.4(4) 1_555 1_555 1_555 no AG2 C17 C15 105.7(4) 1_555 1_555 1_555 yes AG2 C17 C16 101.0(6) 1_555 1_555 1_555 yes AG2 C17 C18 78.2(6) 1_555 1_555 1_555 yes AG2 C17 C19 83.0(4) 1_555 1_555 1_555 yes AG2 C17 C20 88.9(4) 1_555 1_555 1_555 yes AG2 C17 C21 95.6(4) 1_555 1_555 1_555 yes AG2 C17 H11 90.6(6) 1_555 1_555 1_555 no AG2 C17 H12 76.8(3) 1_555 1_555 1_555 no C15 C17 C16 30.8(4) 1_555 1_555 1_555 yes C15 C17 C18 150.8(7) 1_555 1_555 1_555 yes C15 C17 C19 121.2(5) 1_555 1_555 1_555 yes C15 C17 C20 91.3(4) 1_555 1_555 1_555 yes C15 C17 C21 61.0(3) 1_555 1_555 1_555 yes C15 C17 H11 89.0(6) 1_555 1_555 1_555 no C15 C17 H12 174.5(5) 1_555 1_555 1_555 no C16 C17 C18 120.2(9) 1_555 1_555 1_555 yes C16 C17 C19 90.6(6) 1_555 1_555 1_555 yes C16 C17 C20 60.6(5) 1_555 1_555 1_555 yes C16 C17 C21 30.3(4) 1_555 1_555 1_555 yes C16 C17 H11 119.7(8) 1_555 1_555 1_555 no C16 C17 H12 144.4(7) 1_555 1_555 1_555 no C18 C17 C19 29.6(5) 1_555 1_555 1_555 yes C18 C17 C20 59.6(6) 1_555 1_555 1_555 yes C18 C17 C21 89.9(6) 1_555 1_555 1_555 yes C18 C17 H11 120.1(8) 1_555 1_555 1_555 no C18 C17 H12 24.2(5) 1_555 1_555 1_555 no C19 C17 C20 30.0(4) 1_555 1_555 1_555 yes C19 C17 C21 60.3(4) 1_555 1_555 1_555 yes C19 C17 H11 149.7(7) 1_555 1_555 1_555 no C19 C17 H12 53.9(3) 1_555 1_555 1_555 no C20 C17 C21 30.3(3) 1_555 1_555 1_555 yes C20 C17 H11 179.5(8) 1_555 1_555 1_555 no C20 C17 H12 83.9(4) 1_555 1_555 1_555 no C21 C17 H11 150.0(7) 1_555 1_555 1_555 no C21 C17 H12 114.1(5) 1_555 1_555 1_555 no H11 C17 H12 95.9(6) 1_555 1_555 1_555 no AG1 C18 AG2 159.9(4) 3_656 1_555 1_555 yes AG1 C18 C16 84.2(3) 3_656 1_555 1_555 yes AG1 C18 C17 94.6(6) 3_656 1_555 1_555 yes AG1 C18 C19 69.5(6) 3_656 1_555 1_555 yes AG1 C18 C20 69.9(4) 3_656 1_555 1_555 yes AG1 C18 C21 75.2(3) 3_656 1_555 1_555 yes AG1 C18 H11 102.6(4) 3_656 1_555 1_555 no AG1 C18 H12 105.3(7) 3_656 1_555 1_555 no AG1 C18 H13 73.6(3) 3_656 1_555 1_555 no AG2 C18 C16 76.5(3) 1_555 1_555 1_555 yes AG2 C18 C17 71.1(6) 1_555 1_555 1_555 yes AG2 C18 C19 104.9(7) 1_555 1_555 1_555 yes AG2 C18 C20 95.4(5) 1_555 1_555 1_555 yes AG2 C18 C21 85.3(4) 1_555 1_555 1_555 yes AG2 C18 H11 70.2(3) 1_555 1_555 1_555 no AG2 C18 H12 94.3(7) 1_555 1_555 1_555 no AG2 C18 H13 109.6(4) 1_555 1_555 1_555 no C16 C18 C17 29.7(5) 1_555 1_555 1_555 yes C16 C18 C19 90.4(7) 1_555 1_555 1_555 yes C16 C18 C20 60.2(4) 1_555 1_555 1_555 yes C16 C18 C21 29.9(3) 1_555 1_555 1_555 yes C16 C18 H11 53.8(3) 1_555 1_555 1_555 no C16 C18 H12 149.4(9) 1_555 1_555 1_555 no C16 C18 H13 114.7(5) 1_555 1_555 1_555 no C17 C18 C19 120.1(9) 1_555 1_555 1_555 yes C17 C18 C20 89.9(6) 1_555 1_555 1_555 yes C17 C18 C21 59.6(5) 1_555 1_555 1_555 yes C17 C18 H11 24.1(4) 1_555 1_555 1_555 no C17 C18 H12 119(1) 1_555 1_555 1_555 no C17 C18 H13 144.3(7) 1_555 1_555 1_555 no C19 C18 C20 30.2(6) 1_555 1_555 1_555 yes C19 C18 C21 60.5(6) 1_555 1_555 1_555 yes C19 C18 H11 144.2(8) 1_555 1_555 1_555 no C19 C18 H12 120(1) 1_555 1_555 1_555 no C19 C18 H13 24.3(5) 1_555 1_555 1_555 no C20 C18 C21 30.3(3) 1_555 1_555 1_555 yes C20 C18 H11 114.0(5) 1_555 1_555 1_555 no C20 C18 H12 150.4(9) 1_555 1_555 1_555 no C20 C18 H13 54.5(4) 1_555 1_555 1_555 no C21 C18 H11 83.7(4) 1_555 1_555 1_555 no C21 C18 H12 179.3(9) 1_555 1_555 1_555 no C21 C18 H13 84.8(4) 1_555 1_555 1_555 no H11 C18 H12 95.6(7) 1_555 1_555 1_555 no H11 C18 H13 168.4(5) 1_555 1_555 1_555 no H12 C18 H13 95.9(7) 1_555 1_555 1_555 no AG1 C19 C16 80.8(3) 3_656 1_555 1_555 yes AG1 C19 C17 80.3(4) 3_656 1_555 1_555 yes AG1 C19 C18 82.6(7) 3_656 1_555 1_555 yes AG1 C19 C20 89.3(7) 3_656 1_555 1_555 yes AG1 C19 C21 84.1(4) 3_656 1_555 1_555 yes AG1 C19 H12 85.8(4) 3_656 1_555 1_555 no AG1 C19 H13 98.3(7) 3_656 1_555 1_555 no AG1 C19 H14 93.4(4) 3_656 1_555 1_555 no C16 C19 C17 29.7(3) 1_555 1_555 1_555 yes C16 C19 C18 60.0(6) 1_555 1_555 1_555 yes C16 C19 C20 59.8(6) 1_555 1_555 1_555 yes C16 C19 C21 29.6(3) 1_555 1_555 1_555 yes C16 C19 H12 84.4(4) 1_555 1_555 1_555 no C16 C19 H13 179.1(9) 1_555 1_555 1_555 no C16 C19 H14 84.1(4) 1_555 1_555 1_555 no C17 C19 C18 30.3(5) 1_555 1_555 1_555 yes C17 C19 C20 89.6(7) 1_555 1_555 1_555 yes C17 C19 C21 59.4(4) 1_555 1_555 1_555 yes C17 C19 H12 54.7(3) 1_555 1_555 1_555 no C17 C19 H13 150.2(9) 1_555 1_555 1_555 no C17 C19 H14 113.8(5) 1_555 1_555 1_555 no C18 C19 C20 119.9(10) 1_555 1_555 1_555 yes C18 C19 C21 89.7(7) 1_555 1_555 1_555 yes C18 C19 H12 24.4(5) 1_555 1_555 1_555 no C18 C19 H13 119(1) 1_555 1_555 1_555 no C18 C19 H14 144.1(8) 1_555 1_555 1_555 no C20 C19 C21 30.2(5) 1_555 1_555 1_555 yes C20 C19 H12 144.2(9) 1_555 1_555 1_555 no C20 C19 H13 120(1) 1_555 1_555 1_555 no C20 C19 H14 24.3(5) 1_555 1_555 1_555 no C21 C19 H12 114.0(5) 1_555 1_555 1_555 no C21 C19 H13 150.5(10) 1_555 1_555 1_555 no C21 C19 H14 54.5(3) 1_555 1_555 1_555 no H12 C19 H13 95.5(8) 1_555 1_555 1_555 no H12 C19 H14 168.5(6) 1_555 1_555 1_555 no H13 C19 H14 96.0(8) 1_555 1_555 1_555 no C16 C20 C17 30.0(3) 1_555 1_555 1_555 yes C16 C20 C18 60.5(4) 1_555 1_555 1_555 yes C16 C20 C19 90.4(7) 1_555 1_555 1_555 yes C16 C20 C21 29.4(5) 1_555 1_555 1_555 yes C16 C20 H13 114.4(5) 1_555 1_555 1_555 no C16 C20 H14 149.3(9) 1_555 1_555 1_555 no C16 C20 H15 53.5(3) 1_555 1_555 1_555 no C17 C20 C18 30.5(3) 1_555 1_555 1_555 yes C17 C20 C19 60.4(6) 1_555 1_555 1_555 yes C17 C20 C21 59.4(6) 1_555 1_555 1_555 yes C17 C20 H13 84.4(4) 1_555 1_555 1_555 no C17 C20 H14 179.3(9) 1_555 1_555 1_555 no C17 C20 H15 83.5(4) 1_555 1_555 1_555 no C18 C20 C19 30.0(6) 1_555 1_555 1_555 yes C18 C20 C21 89.9(7) 1_555 1_555 1_555 yes C18 C20 H13 54.0(4) 1_555 1_555 1_555 no C18 C20 H14 150.2(9) 1_555 1_555 1_555 no C18 C20 H15 114.0(5) 1_555 1_555 1_555 no C19 C20 C21 119.8(10) 1_555 1_555 1_555 yes C19 C20 H13 24.0(5) 1_555 1_555 1_555 no C19 C20 H14 120(1) 1_555 1_555 1_555 no C19 C20 H15 143.9(8) 1_555 1_555 1_555 no C21 C20 H13 143.8(8) 1_555 1_555 1_555 no C21 C20 H14 119(1) 1_555 1_555 1_555 no C21 C20 H15 24.1(4) 1_555 1_555 1_555 no H13 C20 H14 96.3(7) 1_555 1_555 1_555 no H13 C20 H15 167.9(6) 1_555 1_555 1_555 no H14 C20 H15 95.8(7) 1_555 1_555 1_555 no C15 C21 C16 31.6(4) 1_555 1_555 1_555 yes C15 C21 C17 62.0(3) 1_555 1_555 1_555 yes C15 C21 C18 92.5(4) 1_555 1_555 1_555 yes C15 C21 C19 122.2(5) 1_555 1_555 1_555 yes C15 C21 C20 152.1(7) 1_555 1_555 1_555 yes C15 C21 H14 175.7(5) 1_555 1_555 1_555 no C15 C21 H15 87.7(6) 1_555 1_555 1_555 no C16 C21 C17 30.4(4) 1_555 1_555 1_555 yes C16 C21 C18 60.9(5) 1_555 1_555 1_555 yes C16 C21 C19 90.8(6) 1_555 1_555 1_555 yes C16 C21 C20 120.7(8) 1_555 1_555 1_555 yes C16 C21 H14 145.0(6) 1_555 1_555 1_555 no C16 C21 H15 119.2(8) 1_555 1_555 1_555 no C17 C21 C18 30.5(3) 1_555 1_555 1_555 yes C17 C21 C19 60.4(4) 1_555 1_555 1_555 yes C17 C21 C20 90.3(6) 1_555 1_555 1_555 yes C17 C21 H14 114.6(4) 1_555 1_555 1_555 no C17 C21 H15 149.6(8) 1_555 1_555 1_555 no C18 C21 C19 29.8(4) 1_555 1_555 1_555 yes C18 C21 C20 59.8(6) 1_555 1_555 1_555 yes C18 C21 H14 84.1(4) 1_555 1_555 1_555 no C18 C21 H15 179.4(8) 1_555 1_555 1_555 no C19 C21 C20 30.0(6) 1_555 1_555 1_555 yes C19 C21 H14 54.2(3) 1_555 1_555 1_555 no C19 C21 H15 150.0(8) 1_555 1_555 1_555 no C20 C21 H14 24.3(5) 1_555 1_555 1_555 no C20 C21 H15 120.1(9) 1_555 1_555 1_555 no H14 C21 H15 95.8(6) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag AG1 O2 3.04(2) 1_555 4_655 ? AG1 C2 2.878(8) 1_555 1_555 ? AG1 C4 2.72(1) 1_555 1_555 ? AG1 C18 2.91(1) 1_555 3_656 ? AG1 C19 2.75(1) 1_555 3_656 ? AG2 C10 2.669(8) 1_555 1_555 ? AG2 C11 2.572(9) 1_555 1_555 ? AG2 C12 2.916(9) 1_555 1_555 ? AG2 C17 2.593(10) 1_555 1_555 ? AG2 C18 2.68(1) 1_555 1_555 ? O3 O5 2.90(1) 1_555 1_555 ? C1 C4 2.80(1) 1_555 1_555 ? C1 C8 2.52(1) 1_555 1_555 ? C1 C9 2.95(1) 1_555 1_555 ? C1 C15 2.52(1) 1_555 3_656 ? C1 C16 2.84(1) 1_555 3_656 ? C2 C5 2.75(1) 1_555 1_555 ? C2 C7 2.52(1) 1_555 1_555 ? C3 C6 2.75(1) 1_555 1_555 ? C6 C7 2.52(1) 1_555 1_555 ? C7 C7 2.81(2) 1_555 3_656 ? C7 C9 2.528(10) 1_555 1_555 ? C8 C8 2.81(1) 1_555 3_656 ? C8 C10 2.50(1) 1_555 1_555 ? C8 C16 2.53(1) 1_555 1_555 ? C9 C12 2.77(1) 1_555 1_555 ? C9 C16 2.91(1) 1_555 1_555 ? C10 C13 2.77(1) 1_555 1_555 ? C11 C14 2.76(1) 1_555 1_555 ? C15 C15 2.79(1) 1_555 3_656 ? C15 C17 2.50(1) 1_555 1_555 ? C16 C19 2.78(1) 1_555 1_555 ? C17 C20 2.76(1) 1_555 1_555 ? C18 C21 2.76(1) 1_555 1_555 ? O1 C2 3.45(2) 1_555 1_455 ? O2 C14 3.46(2) 1_555 1_455 ? O3 C19 3.39(1) 1_555 2_555 ? O4 C10 3.50(2) 1_555 3_556 ? O5 C12 3.27(1) 1_555 2_545 ? O5 C11 3.44(1) 1_555 2_545 ? O7 C3 3.44(2) 1_555 2_645 ? O7 C5 3.50(1) 1_555 4_554 ? O8 C18 3.35(2) 1_555 2_555 ? O8 C11 3.39(2) 1_555 4_554 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; data-[Ag2(HPB)(CF3SO3)2(toluene)] (2) #------------------------------------------------------------------------------ _audit_creation_date 'Tue Feb 9 08:22:47 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SIR88 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 570.35 _chemical_formula_analytical ? _chemical_formula_sum 'C25.50 H19 Ag F3 O3 S ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 18.200(4) _cell_length_b 16.831(7) _cell_length_c 16.244(3) _cell_angle_alpha 90 _cell_angle_beta 110.96(2) _cell_angle_gamma 90 _cell_volume 4646(2) _cell_formula_units_Z 8 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.7 _cell_measurement_theta_max 14.3 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.250 _exptl_crystal_density_diffrn 1.630 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2288.00 _exptl_absorpt_coefficient_mu 1.005 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -3.82 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 1 4 2 0 2 2 2 1 _diffrn_reflns_number 4227 _reflns_number_total 4093 _reflns_number_gt 1987 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.037 _diffrn_reflns_av_sigmaI/netI 0.086 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.04998 _diffrn_orient_matrix_UB_12 0.03134 _diffrn_orient_matrix_UB_13 0.02105 _diffrn_orient_matrix_UB_21 -0.03098 _diffrn_orient_matrix_UB_22 0.05045 _diffrn_orient_matrix_UB_23 -0.01492 _diffrn_orient_matrix_UB_31 -0.00209 _diffrn_orient_matrix_UB_32 0.00153 _diffrn_orient_matrix_UB_33 0.06066 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'AgAg' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag(1) Ag 0.80016(6) 0.22538(6) 0.66957(5) 0.0930(3) Uani 1.00 d ... S(1) S 0.6409(2) 0.3089(2) 0.4957(2) 0.090(1) Uani 1.00 d ... F(1) F 0.5953(6) 0.3719(8) 0.6096(7) 0.219(6) Uani 1.00 d ... F(2) F 0.6172(7) 0.4497(6) 0.5247(9) 0.239(6) Uani 1.00 d ... F(3) F 0.5143(5) 0.3886(6) 0.4796(7) 0.173(4) Uani 1.00 d ... O(1) O 0.5989(8) 0.2367(7) 0.4974(9) 0.228(6) Uani 1.00 d ... O(2) O 0.7151(5) 0.3081(6) 0.5558(6) 0.140(4) Uani 1.00 d ... O(3) O 0.8732(7) 0.1757(8) 0.5901(6) 0.216(6) Uani 1.00 d ... C(1) C 0.7073(6) 0.1394(6) 0.1797(6) 0.075(3) Uani 1.00 d ... C(2) C 0.6770(6) 0.1214(7) 0.2455(6) 0.086(4) Uani 1.00 d ... C(3) C 0.6109(6) 0.1569(6) 0.2471(6) 0.066(3) Uani 1.00 d ... C(4) C 0.5751(6) 0.2125(7) 0.1859(7) 0.082(4) Uani 1.00 d ... C(5) C 0.6062(6) 0.2316(6) 0.1207(6) 0.076(3) Uani 1.00 d ... C(6) C 0.6734(5) 0.1963(5) 0.1186(5) 0.043(3) Uani 1.00 d ... C(7) C 0.8106(6) 0.3254(7) 0.2352(7) 0.084(4) Uani 1.00 d ... C(8) C 0.8071(7) 0.3657(7) 0.3118(6) 0.089(4) Uani 1.00 d ... C(9) C 0.7516(8) 0.4190(7) 0.3029(7) 0.092(5) Uani 1.00 d ... C(10) C 0.6997(8) 0.4365(7) 0.2230(8) 0.096(5) Uani 1.00 d ... C(11) C 0.7026(6) 0.3989(6) 0.1471(6) 0.074(3) Uani 1.00 d ... C(12) C 0.7574(5) 0.3417(5) 0.1539(5) 0.045(3) Uani 1.00 d ... C(13) C 0.6902(6) 0.0305(6) -0.0264(5) 0.061(3) Uani 1.00 d ... C(14) C 0.6430(9) -0.0372(6) -0.0453(7) 0.083(4) Uani 1.00 d ... C(15) C 0.5632(9) -0.0316(8) -0.0777(8) 0.098(5) Uani 1.00 d ... C(16) C 0.5296(7) 0.0416(9) -0.091(1) 0.121(6) Uani 1.00 d ... C(17) C 0.5768(7) 0.1108(6) -0.0728(8) 0.085(4) Uani 1.00 d ... C(18) C 0.6571(5) 0.1055(5) -0.0411(5) 0.048(3) Uani 1.00 d ... C(19) C 0.7056(4) 0.1785(4) -0.0197(5) 0.040(2) Uani 1.00 d ... C(20) C 0.7107(4) 0.2239(5) 0.0546(4) 0.041(2) Uani 1.00 d ... C(21) C 0.7543(5) 0.2950(4) 0.0737(5) 0.041(2) Uani 1.00 d ... C(22) C 0.5824(10) 0.3805(9) 0.5250(10) 0.110(6) Uani 1.00 d ... C(23) C 1.0000 -0.046(3) 0.2500 0.29(3) Uani 1.00 d S.. C(24) C 1.0000 0.029(1) 0.2500 0.16(1) Uani 1.00 d S.. C(25) C 0.941(1) 0.076(2) 0.179(2) 0.20(1) Uani 1.00 d ... C(26) C 0.932(1) 0.150(2) 0.169(2) 0.21(1) Uani 1.00 d ... C(27) C 1.0000 0.183(3) 0.2500 0.21(2) Uani 1.00 d S.. H(1) H 0.7516 0.1099 0.1753 0.0899 Uiso 1.00 calc ... H(2) H 0.7009 0.0822 0.2878 0.1020 Uiso 1.00 calc ... H(3) H 0.5874 0.1416 0.2876 0.0790 Uiso 1.00 calc ... H(4) H 0.5292 0.2380 0.1872 0.0963 Uiso 1.00 calc ... H(5) H 0.5805 0.2707 0.0775 0.0881 Uiso 1.00 calc ... H(6) H 0.8517 0.2886 0.2414 0.0981 Uiso 1.00 calc ... H(7) H 0.8431 0.3531 0.3681 0.1051 Uiso 1.00 calc ... H(8) H 0.7464 0.4439 0.3529 0.1085 Uiso 1.00 calc ... H(9) H 0.6611 0.4759 0.2179 0.1089 Uiso 1.00 calc ... H(10) H 0.6652 0.4129 0.0910 0.0887 Uiso 1.00 calc ... H(11) H 0.7463 0.0250 -0.0034 0.0750 Uiso 1.00 calc ... H(12) H 0.6684 -0.0892 -0.0347 0.0961 Uiso 1.00 calc ... H(13) H 0.5327 -0.0780 -0.0858 0.1234 Uiso 1.00 calc ... H(14) H 0.4727 0.0479 -0.1164 0.1424 Uiso 1.00 calc ... H(15) H 0.5502 0.1629 -0.0888 0.1032 Uiso 1.00 calc ... loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag(1) 0.1244(8) 0.1044(7) 0.0625(5) -0.0129(6) 0.0481(5) -0.0050(5) S(1) 0.101(3) 0.112(3) 0.059(2) 0.028(2) 0.031(2) 0.002(2) F(1) 0.22(1) 0.33(2) 0.164(9) 0.07(1) 0.135(9) -0.010(9) F(2) 0.23(1) 0.122(8) 0.34(2) -0.037(8) 0.07(1) -0.073(9) F(3) 0.068(5) 0.158(8) 0.28(1) 0.002(6) 0.050(6) -0.071(8) O(1) 0.19(1) 0.099(8) 0.28(2) -0.018(8) -0.05(1) -0.004(9) O(2) 0.085(6) 0.22(1) 0.113(7) 0.025(7) 0.027(6) 0.018(7) O(3) 0.27(1) 0.33(2) 0.091(7) 0.20(1) 0.108(8) 0.076(8) C(1) 0.081(7) 0.098(8) 0.062(6) 0.037(6) 0.047(6) 0.035(6) C(2) 0.085(8) 0.117(9) 0.068(6) 0.026(7) 0.042(6) 0.049(6) C(3) 0.073(7) 0.085(8) 0.056(6) -0.014(6) 0.042(5) 0.008(5) C(4) 0.080(7) 0.097(9) 0.098(8) 0.017(7) 0.066(6) 0.023(7) C(5) 0.071(7) 0.091(8) 0.078(6) 0.021(6) 0.042(6) 0.042(6) C(6) 0.053(6) 0.044(5) 0.044(5) 0.000(4) 0.030(4) 0.001(4) C(7) 0.089(8) 0.091(8) 0.063(7) 0.018(7) 0.015(6) -0.006(6) C(8) 0.114(10) 0.096(9) 0.050(6) -0.008(8) 0.019(6) -0.010(6) C(9) 0.14(1) 0.084(9) 0.064(7) -0.016(8) 0.056(8) -0.020(7) C(10) 0.13(1) 0.091(8) 0.087(8) 0.030(8) 0.061(8) -0.014(7) C(11) 0.100(8) 0.076(7) 0.052(5) 0.020(7) 0.033(5) -0.009(5) C(12) 0.061(6) 0.040(5) 0.044(5) -0.001(4) 0.030(5) -0.002(4) C(13) 0.082(7) 0.051(6) 0.050(5) 0.000(6) 0.025(5) 0.004(5) C(14) 0.15(1) 0.047(7) 0.069(7) -0.020(8) 0.059(8) -0.009(5) C(15) 0.11(1) 0.09(1) 0.106(10) -0.047(9) 0.062(9) -0.032(8) C(16) 0.076(9) 0.10(1) 0.20(2) -0.020(9) 0.063(9) -0.03(1) C(17) 0.076(8) 0.058(7) 0.127(10) -0.008(7) 0.044(7) -0.013(7) C(18) 0.060(6) 0.054(6) 0.042(5) 0.003(5) 0.031(4) 0.002(4) C(19) 0.046(5) 0.037(5) 0.039(4) 0.001(4) 0.018(4) 0.005(4) C(20) 0.045(5) 0.043(5) 0.040(4) 0.011(5) 0.021(4) 0.006(4) C(21) 0.053(5) 0.038(5) 0.039(4) 0.011(4) 0.024(4) 0.005(4) C(22) 0.13(1) 0.11(1) 0.11(1) -0.04(1) 0.08(1) -0.043(9) C(23) 0.26(4) 0.39(6) 0.32(5) 0.0000 0.22(4) 0.0000 C(24) 0.22(3) 0.07(1) 0.29(4) 0.0000 0.22(3) 0.0000 C(25) 0.19(2) 0.27(3) 0.23(2) 0.12(2) 0.17(2) 0.10(2) C(26) 0.19(2) 0.20(2) 0.33(4) 0.08(2) 0.21(2) 0.10(3) C(27) 0.15(3) 0.28(6) 0.26(5) 0.0000 0.15(3) 0.0000 #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1987 _refine_ls_number_parameters 304 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0565 _refine_ls_R_factor_gt 0.0565 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0673 _refine_ls_wR_factor_gt 0.0673 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 2.390 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.49 _refine_diff_density_max 0.61 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag(1) O(2) 2.388(9) 1_555 1_555 yes Ag(1) O(3) 2.315(8) 1_555 1_555 yes S(1) O(1) 1.44(1) 1_555 1_555 yes S(1) O(2) 1.354(8) 1_555 1_555 yes S(1) O(3) 1.348(8) 1_555 7_656 yes S(1) C(22) 1.78(1) 1_555 1_555 yes F(1) C(22) 1.32(1) 1_555 1_555 yes F(2) C(22) 1.33(2) 1_555 1_555 yes F(3) C(22) 1.20(2) 1_555 1_555 yes C(1) C(2) 1.40(1) 1_555 1_555 yes C(1) C(6) 1.36(1) 1_555 1_555 yes C(2) C(3) 1.35(1) 1_555 1_555 yes C(3) C(4) 1.35(1) 1_555 1_555 yes C(4) C(5) 1.41(1) 1_555 1_555 yes C(5) C(6) 1.37(1) 1_555 1_555 yes C(6) C(20) 1.504(9) 1_555 1_555 yes C(7) C(8) 1.44(1) 1_555 1_555 yes C(7) C(12) 1.36(1) 1_555 1_555 yes C(8) C(9) 1.32(1) 1_555 1_555 yes C(9) C(10) 1.34(1) 1_555 1_555 yes C(10) C(11) 1.40(1) 1_555 1_555 yes C(11) C(12) 1.36(1) 1_555 1_555 yes C(12) C(21) 1.505(10) 1_555 1_555 yes C(13) C(14) 1.39(1) 1_555 1_555 yes C(13) C(18) 1.38(1) 1_555 1_555 yes C(14) C(15) 1.36(2) 1_555 1_555 yes C(15) C(16) 1.36(2) 1_555 1_555 yes C(16) C(17) 1.41(2) 1_555 1_555 yes C(17) C(18) 1.37(1) 1_555 1_555 yes C(18) C(19) 1.48(1) 1_555 1_555 yes C(19) C(20) 1.404(10) 1_555 1_555 yes C(19) C(21) 1.398(10) 1_555 7_655 yes C(20) C(21) 1.41(1) 1_555 1_555 yes C(23) C(24) 1.28(5) 1_555 1_555 yes C(24) C(25) 1.49(2) 1_555 1_555 yes C(24) C(25) 1.49(2) 1_555 2_755 yes C(25) C(26) 1.26(3) 1_555 1_555 yes C(26) C(27) 1.54(4) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(2) Ag(1) O(3) 97.0(3) 1_555 1_555 1_555 yes O(1) S(1) O(2) 112.1(7) 1_555 1_555 1_555 yes O(1) S(1) O(3) 106.0(9) 1_555 1_555 7_656 yes O(1) S(1) C(22) 101.1(8) 1_555 1_555 1_555 yes O(2) S(1) O(3) 121.3(7) 1_555 1_555 7_656 yes O(2) S(1) C(22) 110.6(7) 1_555 1_555 1_555 yes O(3) S(1) C(22) 103.6(7) 7_656 1_555 1_555 yes Ag(1) O(2) S(1) 140.1(7) 1_555 1_555 1_555 yes Ag(1) O(3) S(1) 124.9(6) 1_555 1_555 7_656 yes C(2) C(1) C(6) 120.7(8) 1_555 1_555 1_555 yes C(2) C(1) H(1) 120.6(9) 1_555 1_555 1_555 no C(6) C(1) H(1) 118.7(8) 1_555 1_555 1_555 no C(1) C(2) C(3) 120.9(9) 1_555 1_555 1_555 yes C(1) C(2) H(2) 120(1) 1_555 1_555 1_555 no C(3) C(2) H(2) 118.6(9) 1_555 1_555 1_555 no C(2) C(3) C(4) 119.5(8) 1_555 1_555 1_555 yes C(2) C(3) H(3) 121(1) 1_555 1_555 1_555 no C(4) C(3) H(3) 118(1) 1_555 1_555 1_555 no C(3) C(4) C(5) 119.6(9) 1_555 1_555 1_555 yes C(3) C(4) H(4) 119.7(9) 1_555 1_555 1_555 no C(5) C(4) H(4) 120(1) 1_555 1_555 1_555 no C(4) C(5) C(6) 121.5(8) 1_555 1_555 1_555 yes C(4) C(5) H(5) 119.3(10) 1_555 1_555 1_555 no C(6) C(5) H(5) 119.2(8) 1_555 1_555 1_555 no C(1) C(6) C(5) 117.7(7) 1_555 1_555 1_555 yes C(1) C(6) C(20) 121.5(7) 1_555 1_555 1_555 yes C(5) C(6) C(20) 120.7(7) 1_555 1_555 1_555 yes C(8) C(7) C(12) 120.6(10) 1_555 1_555 1_555 yes C(8) C(7) H(6) 119(1) 1_555 1_555 1_555 no C(12) C(7) H(6) 119.7(10) 1_555 1_555 1_555 no C(7) C(8) C(9) 119(1) 1_555 1_555 1_555 yes C(7) C(8) H(7) 120(1) 1_555 1_555 1_555 no C(9) C(8) H(7) 119(1) 1_555 1_555 1_555 no C(8) C(9) C(10) 120(1) 1_555 1_555 1_555 yes C(8) C(9) H(8) 120(1) 1_555 1_555 1_555 no C(10) C(9) H(8) 118(1) 1_555 1_555 1_555 no C(9) C(10) C(11) 121(1) 1_555 1_555 1_555 yes C(9) C(10) H(9) 118(1) 1_555 1_555 1_555 no C(11) C(10) H(9) 119(1) 1_555 1_555 1_555 no C(10) C(11) C(12) 120.3(9) 1_555 1_555 1_555 yes C(10) C(11) H(10) 119(1) 1_555 1_555 1_555 no C(12) C(11) H(10) 120.2(8) 1_555 1_555 1_555 no C(7) C(12) C(11) 117.9(8) 1_555 1_555 1_555 yes C(7) C(12) C(21) 121.9(8) 1_555 1_555 1_555 yes C(11) C(12) C(21) 120.0(7) 1_555 1_555 1_555 yes C(14) C(13) C(18) 120.8(9) 1_555 1_555 1_555 yes C(14) C(13) H(11) 119(1) 1_555 1_555 1_555 no C(18) C(13) H(11) 119.5(9) 1_555 1_555 1_555 no C(13) C(14) C(15) 121(1) 1_555 1_555 1_555 yes C(13) C(14) H(12) 118(1) 1_555 1_555 1_555 no C(15) C(14) H(12) 120(1) 1_555 1_555 1_555 no C(14) C(15) C(16) 118(1) 1_555 1_555 1_555 yes C(14) C(15) H(13) 119(1) 1_555 1_555 1_555 no C(16) C(15) H(13) 121(1) 1_555 1_555 1_555 no C(15) C(16) C(17) 120(1) 1_555 1_555 1_555 yes C(15) C(16) H(14) 121(1) 1_555 1_555 1_555 no C(17) C(16) H(14) 118(1) 1_555 1_555 1_555 no C(16) C(17) C(18) 120(1) 1_555 1_555 1_555 yes C(16) C(17) H(15) 118(1) 1_555 1_555 1_555 no C(18) C(17) H(15) 120.9(10) 1_555 1_555 1_555 no C(13) C(18) C(17) 117.7(9) 1_555 1_555 1_555 yes C(13) C(18) C(19) 122.0(8) 1_555 1_555 1_555 yes C(17) C(18) C(19) 120.2(8) 1_555 1_555 1_555 yes C(18) C(19) C(20) 120.3(6) 1_555 1_555 1_555 yes C(18) C(19) C(21) 121.2(7) 1_555 1_555 7_655 yes C(20) C(19) C(21) 118.5(7) 1_555 1_555 7_655 yes C(6) C(20) C(19) 121.3(7) 1_555 1_555 1_555 yes C(6) C(20) C(21) 118.0(6) 1_555 1_555 1_555 yes C(19) C(20) C(21) 120.7(6) 1_555 1_555 1_555 yes C(12) C(21) C(19) 120.7(7) 1_555 1_555 7_655 yes C(12) C(21) C(20) 118.5(6) 1_555 1_555 1_555 yes C(19) C(21) C(20) 120.8(6) 7_655 1_555 1_555 yes S(1) C(22) F(1) 107(1) 1_555 1_555 1_555 yes S(1) C(22) F(2) 105(1) 1_555 1_555 1_555 yes S(1) C(22) F(3) 119(1) 1_555 1_555 1_555 yes F(1) C(22) F(2) 101(1) 1_555 1_555 1_555 yes F(1) C(22) F(3) 114(1) 1_555 1_555 1_555 yes F(2) C(22) F(3) 106(1) 1_555 1_555 1_555 yes C(23) C(24) C(25) 122(1) 1_555 1_555 1_555 yes C(23) C(24) C(25) 122(1) 1_555 1_555 2_755 yes C(25) C(24) C(25) 115(2) 1_555 1_555 2_755 yes C(24) C(25) C(26) 130(3) 1_555 1_555 1_555 yes C(25) C(26) C(27) 102(2) 1_555 1_555 1_555 yes C(26) C(27) C(26) 138(4) 1_555 1_555 2_755 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ag(1) O(2) S(1) O(1) -2(1) 1_555 1_555 1_555 1_555 yes Ag(1) O(2) S(1) O(3) -128.9(10) 1_555 1_555 1_555 7_656 yes Ag(1) O(2) S(1) C(22) 109.6(10) 1_555 1_555 1_555 1_555 yes Ag(1) O(3) S(1) O(1) 87(1) 1_555 1_555 7_656 7_656 yes Ag(1) O(3) S(1) O(2) -41(1) 1_555 1_555 7_656 7_656 yes Ag(1) O(3) S(1) C(22) -166.7(9) 1_555 1_555 7_656 7_656 yes S(1) O(2) Ag(1) O(3) 102.0(10) 1_555 1_555 1_555 1_555 yes S(1) O(3) Ag(1) O(2) 4(1) 1_555 7_656 7_656 7_656 yes F(1) C(22) S(1) O(1) 73(1) 1_555 1_555 1_555 1_555 yes F(1) C(22) S(1) O(2) -45(1) 1_555 1_555 1_555 1_555 yes F(1) C(22) S(1) O(3) -177(1) 1_555 1_555 1_555 7_656 yes F(2) C(22) S(1) O(1) -179(1) 1_555 1_555 1_555 1_555 yes F(2) C(22) S(1) O(2) 61(1) 1_555 1_555 1_555 1_555 yes F(2) C(22) S(1) O(3) -70(1) 1_555 1_555 1_555 7_656 yes F(3) C(22) S(1) O(1) -60(1) 1_555 1_555 1_555 1_555 yes F(3) C(22) S(1) O(2) -178(1) 1_555 1_555 1_555 1_555 yes F(3) C(22) S(1) O(3) 49(1) 1_555 1_555 1_555 7_656 yes C(1) C(2) C(3) C(4) -2(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) 2(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(20) C(19) 77(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(20) C(21) -99.1(10) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) -3(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(20) 172.1(9) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 1(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 3(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -1(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(20) -173.2(9) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(20) C(19) -106.5(10) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(20) C(21) 76(1) 1_555 1_555 1_555 1_555 yes C(6) C(20) C(19) C(18) 5(1) 1_555 1_555 1_555 1_555 yes C(6) C(20) C(19) C(21) -176.1(7) 1_555 1_555 1_555 7_655 yes C(6) C(20) C(21) C(12) -3(1) 1_555 1_555 1_555 1_555 yes C(6) C(20) C(21) C(19) 176.2(7) 1_555 1_555 1_555 7_655 yes C(7) C(8) C(9) C(10) -1(1) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) -2(1) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(21) C(19) -94(1) 1_555 1_555 1_555 7_655 yes C(7) C(12) C(21) C(20) 85(1) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) 1(1) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(21) -173.7(9) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 0(1) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) 0(1) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 1(1) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(21) 172.9(9) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(21) C(19) 90(1) 1_555 1_555 1_555 7_655 yes C(11) C(12) C(21) C(20) -90.3(10) 1_555 1_555 1_555 1_555 yes C(12) C(21) C(19) C(18) 2(1) 1_555 1_555 7_655 7_655 yes C(12) C(21) C(19) C(20) -179.7(7) 1_555 1_555 7_655 7_655 yes C(12) C(21) C(20) C(19) 179.6(7) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0(1) 1_555 1_555 1_555 1_555 yes C(13) C(18) C(17) C(16) -1(1) 1_555 1_555 1_555 1_555 yes C(13) C(18) C(19) C(20) -105.0(9) 1_555 1_555 1_555 1_555 yes C(13) C(18) C(19) C(21) 76(1) 1_555 1_555 1_555 7_655 yes C(14) C(13) C(18) C(17) 1(1) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(18) C(19) 178.4(7) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 0(2) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(13) C(18) 0(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 0(2) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -178(1) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 71(1) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(21) -106.5(10) 1_555 1_555 1_555 7_655 yes C(18) C(19) C(20) C(21) -177.6(7) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(21) C(20) 177.5(7) 1_555 1_555 7_655 7_655 yes C(23) C(24) C(25) C(26) 179(1) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 179(1) 1_555 1_555 2_755 2_755 yes C(24) C(25) C(26) C(27) 1(2) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) 1(2) 1_555 2_755 2_755 1_555 yes C(25) C(24) C(25) C(26) 0(1) 1_555 1_555 2_755 2_755 yes C(25) C(26) C(27) C(26) 0(1) 1_555 1_555 1_555 2_755 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ag(1) C(8) 2.58(1) 1_555 7_656 ? Ag(1) C(3) 2.609(10) 1_555 7_656 ? Ag(1) C(9) 2.70(1) 1_555 7_656 ? Ag(1) C(4) 2.82(1) 1_555 7_656 ? Ag(1) C(2) 2.88(1) 1_555 7_656 ? Ag(1) C(7) 3.07(1) 1_555 7_656 ? Ag(1) C(10) 3.24(1) 1_555 7_656 ? Ag(1) C(5) 3.30(1) 1_555 7_656 ? Ag(1) C(1) 3.381(10) 1_555 7_656 ? Ag(1) C(6) 3.553(7) 1_555 7_656 ? Ag(1) C(12) 3.570(7) 1_555 7_656 ? F(1) C(27) 3.45(2) 1_555 7_656 ? F(1) C(26) 3.46(2) 1_555 8_455 ? F(1) C(25) 3.49(2) 1_555 8_455 ? F(2) C(11) 3.26(1) 1_555 4_565 ? F(2) C(10) 3.58(2) 1_555 4_565 ? F(3) C(5) 3.45(1) 1_555 2_655 ? O(1) C(8) 3.42(2) 1_555 7_656 ? O(1) C(4) 3.51(2) 1_555 2_655 ? O(1) C(5) 3.53(2) 1_555 2_655 ? O(1) C(14) 3.58(2) 1_555 4_555 ? O(2) C(2) 3.34(1) 1_555 7_656 ? O(3) C(23) 3.54(3) 1_555 3_756 ? Ag(1) C(8) 2.58(1) 1_555 7_656 ? Ag(1) C(3) 2.609(10) 1_555 7_656 ? Ag(1) C(9) 2.70(1) 1_555 7_656 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #=END data-[Ag2(HPB)(ClO4)2(THF)2] (3) #------------------------------------------------------------------------------ _audit_creation_date 'Tue Feb 9 08:29:00 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SIR88 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 546.77 _chemical_formula_analytical ? _chemical_formula_sum 'C25 H23 Ag Cl O5 ' _chemical_formula_moiety 'C25 H23 Ag Cl O5 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 11.321(3) _cell_length_b 12.511(4) _cell_length_c 16.357(3) _cell_angle_alpha 90 _cell_angle_beta 99.98(2) _cell_angle_gamma 90 _cell_volume 2281.7(9) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.2 _cell_measurement_theta_max 14.2 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.592 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1108.00 _exptl_absorpt_coefficient_mu 1.032 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.821 _exptl_absorpt_correction_T_max 0.996 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -5.58 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 4 -2 0 2 1 2 2 _diffrn_reflns_number 3606 _reflns_number_total 3430 _reflns_number_gt 1244 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.071 _diffrn_reflns_av_sigmaI/netI 0.220 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.02275 _diffrn_orient_matrix_UB_12 0.04610 _diffrn_orient_matrix_UB_13 0.04474 _diffrn_orient_matrix_UB_21 -0.08280 _diffrn_orient_matrix_UB_22 -0.03070 _diffrn_orient_matrix_UB_23 -0.01092 _diffrn_orient_matrix_UB_31 0.02592 _diffrn_orient_matrix_UB_32 -0.05762 _diffrn_orient_matrix_UB_33 0.04162 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'AgAg' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'ClCl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.2469(1) 0.1606(1) 0.31398(8) 0.0740(4) Uani 1.00 d ... Cl1 Cl 0.2123(5) 0.0457(4) 0.1332(3) 0.073(2) Uani 1.00 d ... O1 O 0.317(1) 0.068(1) 0.1877(10) 0.168(7) Uani 1.00 d ... O2 O 0.128(1) 0.056(1) 0.1833(9) 0.141(7) Uani 1.00 d ... O3 O 0.217(2) -0.058(1) 0.1033(8) 0.147(7) Uani 1.00 d ... O4 O 0.196(2) 0.120(1) 0.0711(8) 0.153(7) Uani 1.00 d ... O5 O 0.072(1) 0.130(1) 0.3793(8) 0.107(5) Uani 1.00 d ... C1 C 0.222(1) 0.401(1) 0.3539(9) 0.061(6) Uani 1.00 d ... C2 C 0.154(1) 0.354(2) 0.282(1) 0.082(7) Uani 1.00 d ... C3 C 0.205(2) 0.336(2) 0.214(1) 0.100(8) Uani 1.00 d ... C4 C 0.321(2) 0.367(1) 0.2107(10) 0.085(7) Uani 1.00 d ... C5 C 0.389(1) 0.412(1) 0.2833(8) 0.048(5) Uani 1.00 d ... C6 C 0.342(1) 0.4275(10) 0.3523(8) 0.038(4) Uani 1.00 d ... C7 C 0.390(2) 0.218(1) 0.4779(9) 0.053(6) Uani 1.00 d ... C8 C 0.372(2) 0.111(2) 0.452(1) 0.069(7) Uani 1.00 d ... C9 C 0.448(2) 0.067(1) 0.404(1) 0.071(7) Uani 1.00 d ... C10 C 0.540(2) 0.126(1) 0.381(1) 0.076(7) Uani 1.00 d ... C11 C 0.554(1) 0.230(1) 0.4095(9) 0.052(5) Uani 1.00 d ... C12 C 0.480(1) 0.277(1) 0.4556(7) 0.033(4) Uani 1.00 d ... C13 C 0.609(1) 0.285(1) 0.6592(9) 0.049(5) Uani 1.00 d ... C14 C 0.674(1) 0.207(1) 0.7049(9) 0.060(6) Uani 1.00 d ... C15 C 0.791(1) 0.193(1) 0.6932(10) 0.060(6) Uani 1.00 d ... C16 C 0.835(1) 0.255(2) 0.636(1) 0.082(7) Uani 1.00 d ... C17 C 0.765(1) 0.330(1) 0.5906(8) 0.062(5) Uani 1.00 d ... C18 C 0.648(1) 0.346(1) 0.6026(7) 0.035(4) Uani 1.00 d ... C19 C 0.421(1) 0.466(1) 0.4303(7) 0.030(4) Uani 1.00 d ... C20 C 0.492(1) 0.393(1) 0.4810(8) 0.030(4) Uani 1.00 d ... C21 C 0.572(1) 0.425(1) 0.5492(7) 0.031(4) Uani 1.00 d ... C22 C 0.035(2) 0.187(2) 0.446(1) 0.14(1) Uani 1.00 d ... C23 C -0.096(2) 0.180(2) 0.429(2) 0.16(1) Uani 1.00 d ... C24 C -0.130(2) 0.092(2) 0.369(1) 0.120(10) Uani 1.00 d ... C25 C -0.017(2) 0.061(2) 0.340(1) 0.101(8) Uani 1.00 d ... H1 H 0.1861 0.4154 0.4041 0.0739 Uiso 1.00 calc ... H2 H 0.0699 0.3334 0.2812 0.0989 Uiso 1.00 calc ... H3 H 0.1580 0.2987 0.1653 0.1199 Uiso 1.00 calc ... H4 H 0.3544 0.3577 0.1601 0.1023 Uiso 1.00 calc ... H5 H 0.4733 0.4322 0.2832 0.0555 Uiso 1.00 calc ... H6 H 0.3368 0.2511 0.5141 0.0659 Uiso 1.00 calc ... H7 H 0.3078 0.0684 0.4684 0.0820 Uiso 1.00 calc ... H8 H 0.4349 -0.0070 0.3864 0.0814 Uiso 1.00 calc ... H9 H 0.5933 0.0961 0.3438 0.0909 Uiso 1.00 calc ... H10 H 0.6214 0.2726 0.3963 0.0599 Uiso 1.00 calc ... H11 H 0.5262 0.2966 0.6688 0.0565 Uiso 1.00 calc ... H12 H 0.6386 0.1625 0.7447 0.0717 Uiso 1.00 calc ... H13 H 0.8422 0.1398 0.7251 0.0718 Uiso 1.00 calc ... H14 H 0.9181 0.2436 0.6281 0.0930 Uiso 1.00 calc ... H15 H 0.7988 0.3739 0.5499 0.0741 Uiso 1.00 calc ... loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0668(8) 0.0824(10) 0.0679(8) -0.012(1) -0.0017(6) 0.0015(10) Cl1 0.107(4) 0.058(3) 0.058(3) 0.008(3) 0.024(3) -0.001(3) O1 0.13(1) 0.16(2) 0.18(2) 0.03(1) -0.06(1) -0.03(1) O2 0.16(1) 0.14(1) 0.16(1) 0.00(1) 0.10(1) -0.02(1) O3 0.27(2) 0.07(1) 0.10(1) 0.02(1) 0.03(1) -0.028(8) O4 0.24(2) 0.13(1) 0.09(1) 0.00(1) 0.01(1) 0.063(10) O5 0.074(8) 0.13(1) 0.12(1) -0.049(9) 0.023(8) -0.040(9) C1 0.06(1) 0.07(1) 0.05(1) -0.011(9) -0.004(9) 0.015(9) C2 0.07(1) 0.08(2) 0.09(1) -0.03(1) -0.02(1) 0.03(1) C3 0.12(2) 0.05(1) 0.11(2) 0.00(2) -0.04(2) -0.01(1) C4 0.11(2) 0.08(2) 0.06(1) 0.04(1) -0.02(1) -0.02(1) C5 0.037(9) 0.07(1) 0.034(9) 0.020(8) -0.010(7) -0.007(8) C6 0.033(9) 0.032(9) 0.047(9) 0.007(7) -0.002(7) 0.007(7) C7 0.08(1) 0.03(1) 0.05(1) 0.01(1) 0.018(9) 0.005(9) C8 0.06(1) 0.06(1) 0.09(1) 0.00(1) 0.01(1) 0.03(1) C9 0.10(2) 0.012(9) 0.09(1) 0.00(1) -0.01(1) 0.006(9) C10 0.11(2) 0.03(1) 0.09(1) 0.01(1) 0.03(1) -0.010(10) C11 0.05(1) 0.03(1) 0.07(1) -0.005(8) 0.023(9) 0.000(9) C12 0.032(9) 0.05(1) 0.016(7) 0.000(8) -0.001(6) -0.003(7) C13 0.041(9) 0.050(10) 0.054(10) 0.009(8) 0.005(8) 0.004(9) C14 0.07(1) 0.05(1) 0.06(1) 0.005(9) 0.009(9) 0.021(9) C15 0.05(1) 0.06(1) 0.07(1) 0.034(8) -0.016(9) 0.003(9) C16 0.04(1) 0.13(2) 0.08(1) 0.02(1) 0.03(1) 0.03(1) C17 0.07(1) 0.07(1) 0.042(8) 0.02(1) 0.007(8) 0.035(9) C18 0.036(8) 0.039(9) 0.029(7) 0.004(9) 0.004(6) 0.011(8) C19 0.028(8) 0.033(10) 0.026(8) -0.011(7) -0.007(7) 0.008(7) C20 0.031(8) 0.029(9) 0.030(8) 0.005(7) 0.004(7) 0.000(7) C21 0.019(8) 0.036(10) 0.033(8) 0.000(7) -0.007(7) 0.015(7) C22 0.15(2) 0.16(2) 0.12(2) -0.05(2) 0.07(2) -0.10(2) C23 0.13(2) 0.13(2) 0.25(3) -0.01(2) 0.10(2) -0.09(2) C24 0.09(2) 0.11(2) 0.17(2) 0.01(1) 0.03(2) -0.02(2) C25 0.05(1) 0.13(2) 0.13(2) -0.03(1) 0.03(1) -0.05(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1244 _refine_ls_number_parameters 289 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0504 _refine_ls_R_factor_gt 0.0504 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0555 _refine_ls_wR_factor_gt 0.0555 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.438 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.32 _refine_diff_density_max 0.41 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag AG1 O1 2.61(2) 1_555 1_555 yes AG1 O2 2.66(1) 1_555 1_555 yes AG1 O5 2.44(1) 1_555 1_555 yes AG1 C1 3.11(2) 1_555 1_555 yes AG1 C2 2.66(2) 1_555 1_555 yes AG1 C3 2.73(2) 1_555 1_555 yes AG1 C7 2.97(1) 1_555 1_555 yes AG1 C8 2.53(2) 1_555 1_555 yes AG1 C9 2.75(2) 1_555 1_555 yes CL1 O1 1.39(2) 1_555 1_555 yes CL1 O2 1.37(2) 1_555 1_555 yes CL1 O3 1.40(1) 1_555 1_555 yes CL1 O4 1.36(1) 1_555 1_555 yes O1 O2 2.14(2) 1_555 1_555 yes O1 O3 2.27(2) 1_555 1_555 yes O1 O4 2.24(2) 1_555 1_555 yes O2 O3 2.29(2) 1_555 1_555 yes O2 O4 2.26(2) 1_555 1_555 yes O3 O4 2.29(2) 1_555 1_555 yes O5 C22 1.42(3) 1_555 1_555 yes O5 C23 2.28(3) 1_555 1_555 yes O5 C24 2.31(2) 1_555 1_555 yes O5 C25 1.39(2) 1_555 1_555 yes C1 C2 1.42(2) 1_555 1_555 yes C1 C3 2.41(3) 1_555 1_555 yes C1 C4 2.80(2) 1_555 1_555 yes C1 C5 2.38(2) 1_555 1_555 yes C1 C6 1.40(2) 1_555 1_555 yes C1 C19 2.51(2) 1_555 1_555 yes C2 C3 1.36(3) 1_555 1_555 yes C2 C4 2.38(3) 1_555 1_555 yes C2 C5 2.75(2) 1_555 1_555 yes C2 C6 2.41(2) 1_555 1_555 yes C3 C4 1.37(3) 1_555 1_555 yes C3 C5 2.39(3) 1_555 1_555 yes C3 C6 2.76(2) 1_555 1_555 yes C4 C5 1.41(2) 1_555 1_555 yes C4 C6 2.41(2) 1_555 1_555 yes C5 C6 1.34(2) 1_555 1_555 yes C5 C19 2.47(2) 1_555 1_555 yes C6 C12 2.81(2) 1_555 1_555 yes C6 C18 2.93(2) 1_555 3_666 yes C6 C19 1.51(2) 1_555 1_555 yes C6 C20 2.50(2) 1_555 1_555 yes C6 C21 2.53(2) 1_555 3_666 yes C7 C8 1.40(3) 1_555 1_555 yes C7 C9 2.39(2) 1_555 1_555 yes C7 C10 2.77(3) 1_555 1_555 yes C7 C11 2.34(2) 1_555 1_555 yes C7 C12 1.36(2) 1_555 1_555 yes C7 C20 2.48(2) 1_555 1_555 yes C8 C9 1.37(3) 1_555 1_555 yes C8 C10 2.40(3) 1_555 1_555 yes C8 C11 2.73(2) 1_555 1_555 yes C8 C12 2.40(2) 1_555 1_555 yes C9 C10 1.39(3) 1_555 1_555 yes C9 C11 2.36(2) 1_555 1_555 yes C9 C12 2.77(2) 1_555 1_555 yes C10 C11 1.38(2) 1_555 1_555 yes C10 C12 2.41(2) 1_555 1_555 yes C11 C12 1.36(2) 1_555 1_555 yes C11 C20 2.51(2) 1_555 1_555 yes C12 C18 2.93(2) 1_555 1_555 yes C12 C19 2.47(2) 1_555 1_555 yes C12 C20 1.51(2) 1_555 1_555 yes C12 C21 2.51(2) 1_555 1_555 yes C13 C14 1.37(2) 1_555 1_555 yes C13 C15 2.34(2) 1_555 1_555 yes C13 C16 2.68(2) 1_555 1_555 yes C13 C17 2.33(2) 1_555 1_555 yes C13 C18 1.34(2) 1_555 1_555 yes C13 C21 2.50(2) 1_555 1_555 yes C14 C15 1.38(2) 1_555 1_555 yes C14 C16 2.38(2) 1_555 1_555 yes C14 C17 2.76(2) 1_555 1_555 yes C14 C18 2.40(2) 1_555 1_555 yes C15 C16 1.37(2) 1_555 1_555 yes C15 C17 2.38(2) 1_555 1_555 yes C15 C18 2.76(2) 1_555 1_555 yes C16 C17 1.37(2) 1_555 1_555 yes C16 C18 2.38(2) 1_555 1_555 yes C17 C18 1.39(2) 1_555 1_555 yes C17 C21 2.48(2) 1_555 1_555 yes C18 C19 2.50(2) 1_555 3_666 yes C18 C20 2.49(2) 1_555 1_555 yes C18 C21 1.49(2) 1_555 1_555 yes C19 C19 2.77(2) 1_555 3_666 yes C19 C20 1.40(2) 1_555 1_555 yes C19 C20 2.38(2) 1_555 3_666 yes C19 C21 2.41(2) 1_555 1_555 yes C19 C21 1.40(2) 1_555 3_666 yes C20 C20 2.75(3) 1_555 3_666 yes C20 C21 1.37(2) 1_555 1_555 yes C20 C21 2.41(2) 1_555 3_666 yes C21 C21 2.80(2) 1_555 3_666 yes C22 C23 1.46(4) 1_555 1_555 yes C22 C24 2.38(3) 1_555 1_555 yes C22 C25 2.34(3) 1_555 1_555 yes C23 C24 1.48(4) 1_555 1_555 yes C23 C25 2.36(4) 1_555 1_555 yes C24 C25 1.49(3) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag AG1 O1 2.61(2) 1_555 1_555 ? AG1 O2 2.66(1) 1_555 1_555 ? AG1 C1 3.11(2) 1_555 1_555 ? AG1 C2 2.66(2) 1_555 1_555 ? AG1 C3 2.73(2) 1_555 1_555 ? AG1 C7 2.97(1) 1_555 1_555 ? AG1 C8 2.53(2) 1_555 1_555 ? AG1 C9 2.75(2) 1_555 1_555 ? C1 C4 2.80(2) 1_555 1_555 ? C1 C19 2.51(2) 1_555 1_555 ? C2 C5 2.75(2) 1_555 1_555 ? C3 C6 2.76(2) 1_555 1_555 ? C6 C12 2.81(2) 1_555 1_555 ? C6 C18 2.93(2) 1_555 3_666 ? C6 C20 2.50(2) 1_555 1_555 ? C6 C21 2.53(2) 1_555 3_666 ? C7 C10 2.77(3) 1_555 1_555 ? C8 C11 2.73(2) 1_555 1_555 ? C9 C12 2.77(2) 1_555 1_555 ? C11 C20 2.51(2) 1_555 1_555 ? C12 C18 2.93(2) 1_555 1_555 ? C12 C21 2.51(2) 1_555 1_555 ? C13 C16 2.68(2) 1_555 1_555 ? C14 C17 2.76(2) 1_555 1_555 ? C15 C18 2.76(2) 1_555 1_555 ? C18 C19 2.50(2) 1_555 3_666 ? C19 C19 2.77(2) 1_555 3_666 ? C20 C20 2.75(3) 1_555 3_666 ? C21 C21 2.80(2) 1_555 3_666 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ;