Electronic Supplementary Material for PCCP This Journal is © The Owner Societies 2003 data_General _journal_name_full Phys.Chem.Chem.Phys.(PCCP) _audit_creation_date 'Sat Feb 24 15:39:09 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? _journal_coden_Cambridge 1326 _journal_volume ? _journal_year ? _journal_page_first ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name 'Jian-Ping Lang' _publ_contact_author_address ; School of Chemistry and Chemical Engineering Suzhou University 1 Shizi Street Suzhou 215006 Jiangsu, P.R.CHINA ; _publ_contact_author_email jplang@suda.edu.cn _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Jian-Ping Lang' 'Shun-Jun Ji' 'Zhen-Rong Sun' 'Hong Yu' _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. 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_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_[Cp*WS3Au]2 _database_code_CSD 215196 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C20 H30 Au2 S6 W2 ' _chemical_formula_moiety 'C20 H30 Au2 S6 W2 ' _chemical_formula_weight 1224.48 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 17.123(4) _cell_length_b 9.373(3) _cell_length_c 18.019(4) _cell_angle_alpha 90 _cell_angle_beta 107.43(2) _cell_angle_gamma 90 _cell_volume 2759.2(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.1 _cell_measurement_theta_max 12.5 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.947 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2208.00 _exptl_absorpt_coefficient_mu 19.374 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.042 _exptl_absorpt_correction_T_max 0.143 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 5022 _diffrn_reflns_av_R_equivalents 0.050 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 2.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 2.00 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 2.96 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4856 _reflns_number_gt 2644 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0476 _refine_ls_wR_factor_ref 0.0514 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2644 _refine_ls_number_parameters 289 _refine_ls_goodness_of_fit_ref 1.552 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w == 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_shift/su_max 0.0030 _refine_diff_density_max 1.75 _refine_diff_density_min -1.28 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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) ; Au Au -2.013 8.802 ;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) ; W W -0.849 6.872 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au(1a) Au 0.70218(9) -0.1773(2) 0.23254(8) 0.0595(4) Uani 0.90 d P . . Au(1b) Au 0.697(1) -0.104(1) 0.254(1) 0.084(5) Uani 0.10 d P . . Au(2a) Au 0.5931(1) 0.0376(2) 0.2592(1) 0.0779(7) Uani 0.60 d P . . Au(2b) Au 0.5333(2) -0.0658(3) 0.2106(2) 0.089(1) Uani 0.40 d P . . W(1) W 0.67326(6) 0.11812(9) 0.15094(5) 0.0395(3) Uani 1.00 d . . . W(2) W 0.57589(6) -0.26002(9) 0.34486(5) 0.0386(3) Uani 1.00 d . . . S(1) S 0.7177(7) -0.0921(8) 0.1200(4) 0.120(4) Uani 1.00 d . . . S(2) S 0.7266(4) 0.1523(7) 0.2767(3) 0.056(2) Uani 1.00 d . . . S(3) S 0.5378(4) 0.095(1) 0.1267(4) 0.105(3) Uani 1.00 d . . . S(4) S 0.5672(5) -0.0298(6) 0.3711(3) 0.069(2) Uani 1.00 d . . . S(5) S 0.4936(4) -0.2970(8) 0.2279(3) 0.071(2) Uani 1.00 d . . . S(6) S 0.7039(4) -0.3046(7) 0.3403(3) 0.058(2) Uani 1.00 d . . . C(1) C 0.666(1) 0.361(2) 0.1139(9) 0.037(6) Uani 1.00 d . . . C(2) C 0.749(2) 0.321(2) 0.140(1) 0.050(7) Uani 1.00 d . . . C(3) C 0.769(2) 0.221(2) 0.091(1) 0.062(9) Uani 1.00 d . . . C(4) C 0.691(2) 0.193(3) 0.029(1) 0.056(8) Uani 1.00 d . . . C(5) C 0.631(1) 0.282(2) 0.044(1) 0.044(7) Uani 1.00 d . . . C(6) C 0.620(2) 0.471(3) 0.144(1) 0.075(9) Uani 1.00 d . . . C(7) C 0.814(2) 0.394(3) 0.204(1) 0.09(1) Uani 1.00 d . . . C(8) C 0.852(2) 0.162(3) 0.099(2) 0.10(1) Uani 1.00 d . . . C(9) C 0.682(2) 0.103(3) -0.042(1) 0.069(9) Uani 1.00 d . . . C(10) C 0.550(2) 0.301(3) -0.011(1) 0.074(9) Uani 1.00 d . . . C(11) C 0.580(2) -0.298(2) 0.481(1) 0.052(8) Uani 1.00 d . . . C(12) C 0.628(1) -0.401(2) 0.463(1) 0.042(7) Uani 1.00 d . . . C(13) C 0.583(1) -0.489(2) 0.403(1) 0.046(7) Uani 1.00 d . . . C(14) C 0.497(2) -0.438(3) 0.381(1) 0.062(8) Uani 1.00 d . . . C(15) C 0.497(1) -0.309(3) 0.429(1) 0.055(8) Uani 1.00 d . . . C(16) C 0.607(2) -0.179(3) 0.544(1) 0.08(1) Uani 1.00 d . . . C(17) C 0.714(2) -0.429(3) 0.508(1) 0.08(1) Uani 1.00 d . . . C(18) C 0.605(2) -0.622(3) 0.369(1) 0.09(1) Uani 1.00 d . . . C(19) C 0.422(2) -0.504(4) 0.334(2) 0.13(1) Uani 1.00 d . . . C(20) C 0.422(2) -0.231(4) 0.426(2) 0.12(1) Uani 1.00 d . . . H(1) H 0.6546 0.5106 0.1919 0.0899 Uiso 1.00 calc . . . H(2) H 0.6024 0.5470 0.1054 0.0899 Uiso 1.00 calc . . . H(3) H 0.5718 0.4282 0.1527 0.0899 Uiso 1.00 calc . . . H(4) H 0.8662 0.3482 0.2106 0.1083 Uiso 1.00 calc . . . H(5) H 0.8172 0.4935 0.1903 0.1083 Uiso 1.00 calc . . . H(6) H 0.7995 0.3881 0.2521 0.1083 Uiso 1.00 calc . . . H(7) H 0.8724 0.1149 0.1486 0.1141 Uiso 1.00 calc . . . H(8) H 0.8482 0.0942 0.0572 0.1141 Uiso 1.00 calc . . . H(9) H 0.8884 0.2392 0.0953 0.1141 Uiso 1.00 calc . . . H(10) H 0.6369 0.0361 -0.0474 0.0823 Uiso 1.00 calc . . . H(11) H 0.6697 0.1636 -0.0875 0.0823 Uiso 1.00 calc . . . H(12) H 0.7318 0.0505 -0.0368 0.0823 Uiso 1.00 calc . . . H(13) H 0.5192 0.3673 0.0101 0.0893 Uiso 1.00 calc . . . H(14) H 0.5554 0.3380 -0.0597 0.0893 Uiso 1.00 calc . . . H(15) H 0.5222 0.2096 -0.0206 0.0893 Uiso 1.00 calc . . . H(16) H 0.6296 -0.2220 0.5950 0.1014 Uiso 1.00 calc . . . H(17) H 0.6475 -0.1183 0.5326 0.1014 Uiso 1.00 calc . . . H(18) H 0.5595 -0.1212 0.5444 0.1014 Uiso 1.00 calc . . . H(19) H 0.7175 -0.4518 0.5612 0.0959 Uiso 1.00 calc . . . H(20) H 0.7353 -0.5076 0.4849 0.0959 Uiso 1.00 calc . . . H(21) H 0.7467 -0.3439 0.5073 0.0959 Uiso 1.00 calc . . . H(22) H 0.5749 -0.7016 0.3813 0.1135 Uiso 1.00 calc . . . H(23) H 0.5909 -0.6110 0.3131 0.1135 Uiso 1.00 calc . . . H(24) H 0.6631 -0.6387 0.3905 0.1135 Uiso 1.00 calc . . . H(25) H 0.3894 -0.5349 0.3667 0.1567 Uiso 1.00 calc . . . H(26) H 0.3908 -0.4361 0.2958 0.1567 Uiso 1.00 calc . . . H(27) H 0.4351 -0.5864 0.3069 0.1567 Uiso 1.00 calc . . . H(28) H 0.4353 -0.1502 0.4612 0.1485 Uiso 1.00 calc . . . H(29) H 0.3967 -0.1962 0.3732 0.1485 Uiso 1.00 calc . . . H(30) H 0.3841 -0.2933 0.4406 0.1485 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 Au(1a) 0.0627(9) 0.0505(10) 0.0689(8) -0.0014(8) 0.0249(7) 0.0115(8) Au(1b) 0.11(1) 0.012(6) 0.15(1) -0.002(7) 0.07(1) 0.002(7) Au(2a) 0.124(2) 0.052(1) 0.079(1) 0.016(1) 0.061(1) 0.014(1) Au(2b) 0.049(2) 0.069(2) 0.158(3) 0.006(2) 0.042(2) 0.051(2) W(1) 0.0474(6) 0.0348(5) 0.0376(5) 0.0023(5) 0.0150(4) 0.0061(4) W(2) 0.0412(6) 0.0352(5) 0.0417(5) 0.0009(5) 0.0161(4) 0.0075(4) S(1) 0.26(1) 0.052(5) 0.090(6) 0.044(6) 0.109(7) 0.014(4) S(2) 0.061(4) 0.062(4) 0.042(3) 0.001(4) 0.012(3) 0.005(3) S(3) 0.055(5) 0.169(9) 0.079(5) -0.026(5) 0.003(4) 0.052(6) S(4) 0.127(6) 0.036(4) 0.060(4) 0.004(4) 0.051(4) 0.006(3) S(5) 0.076(5) 0.077(5) 0.047(4) -0.021(4) -0.001(3) 0.007(4) S(6) 0.053(4) 0.057(4) 0.071(4) 0.005(3) 0.029(3) 0.019(3) C(1) 0.06(2) 0.03(1) 0.008(9) -0.01(1) -0.012(10) 0.003(9) C(2) 0.08(2) 0.04(1) 0.02(1) -0.01(1) -0.01(1) 0.01(1) C(3) 0.09(2) 0.03(1) 0.08(2) -0.01(1) 0.06(2) 0.02(1) C(4) 0.06(2) 0.06(2) 0.04(1) 0.00(1) 0.02(1) 0.03(1) C(5) 0.06(2) 0.03(1) 0.05(1) 0.03(1) 0.03(1) 0.02(1) C(6) 0.09(2) 0.06(2) 0.06(2) 0.02(2) 0.00(1) 0.01(1) C(7) 0.10(2) 0.08(2) 0.08(2) -0.04(2) 0.03(2) 0.02(2) C(8) 0.05(2) 0.11(2) 0.13(3) 0.02(2) 0.04(2) -0.01(2) C(9) 0.10(2) 0.07(2) 0.05(1) 0.00(2) 0.04(1) -0.01(1) C(10) 0.06(2) 0.08(2) 0.06(2) 0.02(2) 0.00(1) 0.00(2) C(11) 0.07(2) 0.04(1) 0.05(1) 0.00(1) 0.02(1) 0.01(1) C(12) 0.04(1) 0.04(1) 0.04(1) 0.02(1) 0.01(1) 0.02(1) C(13) 0.07(2) 0.03(1) 0.04(1) 0.00(1) 0.02(1) 0.00(1) C(14) 0.05(2) 0.06(2) 0.06(2) -0.01(1) 0.00(1) 0.02(1) C(15) 0.05(2) 0.05(2) 0.07(2) -0.01(1) 0.03(1) 0.01(1) C(16) 0.13(3) 0.06(2) 0.06(2) 0.02(2) 0.03(2) 0.01(2) C(17) 0.06(2) 0.09(2) 0.09(2) 0.01(2) 0.03(2) 0.02(2) C(18) 0.17(3) 0.05(2) 0.08(2) 0.03(2) 0.06(2) 0.02(1) C(19) 0.10(2) 0.17(3) 0.08(2) -0.10(3) -0.03(2) 0.03(2) C(20) 0.07(2) 0.15(3) 0.18(3) 0.06(2) 0.08(2) 0.09(3) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 Au(1a) Au(1b) 0.80(1) . . yes Au(1a) Au(2a) 2.883(2) . . yes Au(1a) Au(2b) 2.988(3) . . yes Au(1a) W(1) 3.105(2) . . yes Au(1a) S(1) 2.267(7) . . yes Au(1a) S(6) 2.272(6) . . yes Au(1b) Au(2a) 2.25(1) . . yes Au(1b) Au(2b) 2.70(2) . . yes Au(1b) W(1) 2.74(1) . . yes Au(1b) S(1) 2.54(2) . . yes Au(1b) S(2) 2.47(1) . . yes Au(1b) S(6) 2.42(1) . . yes Au(2a) Au(2b) 1.490(4) . . yes Au(2a) W(1) 2.803(2) . . yes Au(2a) S(2) 2.459(7) . . yes Au(2a) S(3) 2.353(7) . . yes Au(2a) S(4) 2.280(6) . . yes Au(2b) W(2) 2.940(3) . . yes Au(2b) S(3) 2.156(8) . . yes Au(2b) S(4) 2.794(7) . . yes Au(2b) S(5) 2.319(7) . . yes W(1) S(1) 2.242(7) . . yes W(1) S(2) 2.198(6) . . yes W(1) S(3) 2.238(7) . . yes W(1) C(1) 2.36(2) . . yes W(1) C(2) 2.35(2) . . yes W(1) C(3) 2.43(2) . . yes W(1) C(4) 2.41(2) . . yes W(1) C(5) 2.40(2) . . yes W(2) S(4) 2.224(6) . . yes W(2) S(5) 2.184(6) . . yes W(2) S(6) 2.257(6) . . yes W(2) C(11) 2.46(2) . . yes W(2) C(12) 2.43(2) . . yes W(2) C(13) 2.38(2) . . yes W(2) C(14) 2.36(2) . . yes W(2) C(15) 2.36(2) . . yes C(1) C(2) 1.42(3) . . yes C(1) C(5) 1.43(3) . . yes C(1) C(6) 1.50(3) . . yes C(2) C(3) 1.41(3) . . yes C(2) C(7) 1.50(3) . . yes C(3) C(4) 1.48(3) . . yes C(3) C(8) 1.48(3) . . yes C(4) C(5) 1.41(3) . . yes C(4) C(9) 1.50(3) . . yes C(5) C(10) 1.45(3) . . yes C(11) C(12) 1.37(3) . . yes C(11) C(15) 1.45(3) . . yes C(11) C(16) 1.57(3) . . yes C(12) C(13) 1.39(3) . . yes C(12) C(17) 1.49(3) . . yes C(13) C(14) 1.48(3) . . yes C(13) C(18) 1.49(3) . . yes C(14) C(15) 1.48(3) . . yes C(14) C(19) 1.46(3) . . yes C(15) C(20) 1.47(3) . . 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 Au(1b) Au(1a) Au(2a) 32(1) . 1_555 1_555 yes Au(1b) Au(1a) Au(2b) 61(1) . 1_555 1_555 yes Au(1b) Au(1a) W(1) 55(1) . 1_555 1_555 yes Au(1b) Au(1a) S(1) 100(1) . 1_555 1_555 yes Au(1b) Au(1a) S(6) 90(1) . 1_555 1_555 yes Au(2a) Au(1a) Au(2b) 29.34(8) . 1_555 1_555 yes Au(2a) Au(1a) W(1) 55.68(5) . 1_555 1_555 yes Au(2a) Au(1a) S(1) 99.1(2) . 1_555 1_555 yes Au(2a) Au(1a) S(6) 93.9(2) . 1_555 1_555 yes Au(2b) Au(1a) W(1) 67.34(6) . 1_555 1_555 yes Au(2b) Au(1a) S(1) 97.3(3) . 1_555 1_555 yes Au(2b) Au(1a) S(6) 93.5(2) . 1_555 1_555 yes W(1) Au(1a) S(1) 46.1(2) . 1_555 1_555 yes W(1) Au(1a) S(6) 146.4(2) . 1_555 1_555 yes S(1) Au(1a) S(6) 167.0(3) . 1_555 1_555 yes Au(1a) Au(1b) Au(2a) 136(1) . 1_555 1_555 yes Au(1a) Au(1b) Au(2b) 103(1) . 1_555 1_555 yes Au(1a) Au(1b) W(1) 110(1) . 1_555 1_555 yes Au(1a) Au(1b) S(1) 61(1) . 1_555 1_555 yes Au(1a) Au(1b) S(2) 149(1) . 1_555 1_555 yes Au(1a) Au(1b) S(6) 69.7(10) . 1_555 1_555 yes Au(2a) Au(1b) Au(2b) 33.5(2) . 1_555 1_555 yes Au(2a) Au(1b) W(1) 67.6(4) . 1_555 1_555 yes Au(2a) Au(1b) S(1) 110.6(7) . 1_555 1_555 yes Au(2a) Au(1b) S(2) 62.6(3) . 1_555 1_555 yes Au(2a) Au(1b) S(6) 108.5(6) . 1_555 1_555 yes Au(2b) Au(1b) W(1) 76.9(4) . 1_555 1_555 yes Au(2b) Au(1b) S(1) 98.6(7) . 1_555 1_555 yes Au(2b) Au(1b) S(2) 93.5(5) . 1_555 1_555 yes Au(2b) Au(1b) S(6) 97.8(5) . 1_555 1_555 yes W(1) Au(1b) S(1) 50.1(3) . 1_555 1_555 yes W(1) Au(1b) S(2) 49.6(3) . 1_555 1_555 yes W(1) Au(1b) S(6) 174.6(8) . 1_555 1_555 yes S(1) Au(1b) S(2) 92.0(5) . 1_555 1_555 yes S(1) Au(1b) S(6) 130.8(6) . 1_555 1_555 yes S(2) Au(1b) S(6) 132.7(8) . 1_555 1_555 yes Au(1a) Au(2a) Au(1b) 10.9(4) . 1_555 1_555 yes Au(1a) Au(2a) Au(2b) 79.2(1) . 1_555 1_555 yes Au(1a) Au(2a) W(1) 66.17(5) . 1_555 1_555 yes Au(1a) Au(2a) S(2) 72.7(2) . 1_555 1_555 yes Au(1a) Au(2a) S(3) 94.4(2) . 1_555 1_555 yes Au(1a) Au(2a) S(4) 105.1(2) . 1_555 1_555 yes Au(1b) Au(2a) Au(2b) 90.1(4) . 1_555 1_555 yes Au(1b) Au(2a) W(1) 64.5(4) . 1_555 1_555 yes Au(1b) Au(2a) S(2) 63.1(4) . 1_555 1_555 yes Au(1b) Au(2a) S(3) 100.1(5) . 1_555 1_555 yes Au(1b) Au(2a) S(4) 104.0(4) . 1_555 1_555 yes Au(2b) Au(2a) W(1) 99.2(1) . 1_555 1_555 yes Au(2b) Au(2a) S(2) 144.1(2) . 1_555 1_555 yes Au(2b) Au(2a) S(3) 63.7(2) . 1_555 1_555 yes Au(2b) Au(2a) S(4) 93.3(2) . 1_555 1_555 yes W(1) Au(2a) S(2) 48.9(1) . 1_555 1_555 yes W(1) Au(2a) S(3) 50.5(2) . 1_555 1_555 yes W(1) Au(2a) S(4) 162.8(2) . 1_555 1_555 yes S(2) Au(2a) S(3) 96.1(2) . 1_555 1_555 yes S(2) Au(2a) S(4) 115.3(2) . 1_555 1_555 yes S(3) Au(2a) S(4) 146.6(3) . 1_555 1_555 yes Au(1a) Au(2b) Au(1b) 15.1(3) . 1_555 1_555 yes Au(1a) Au(2b) Au(2a) 71.4(1) . 1_555 1_555 yes Au(1a) Au(2b) W(2) 71.50(7) . 1_555 1_555 yes Au(1a) Au(2b) S(3) 95.8(2) . 1_555 1_555 yes Au(1a) Au(2b) S(4) 90.7(2) . 1_555 1_555 yes Au(1a) Au(2b) S(5) 88.1(2) . 1_555 1_555 yes Au(1b) Au(2b) Au(2a) 56.4(3) . 1_555 1_555 yes Au(1b) Au(2b) W(2) 72.6(3) . 1_555 1_555 yes Au(1b) Au(2b) S(3) 92.5(4) . 1_555 1_555 yes Au(1b) Au(2b) S(4) 81.0(4) . 1_555 1_555 yes Au(1b) Au(2b) S(5) 99.0(3) . 1_555 1_555 yes Au(2a) Au(2b) W(2) 87.8(2) . 1_555 1_555 yes Au(2a) Au(2b) S(3) 78.0(3) . 1_555 1_555 yes Au(2a) Au(2b) S(4) 54.6(2) . 1_555 1_555 yes Au(2a) Au(2b) S(5) 135.0(2) . 1_555 1_555 yes W(2) Au(2b) S(3) 163.6(2) . 1_555 1_555 yes W(2) Au(2b) S(4) 45.6(1) . 1_555 1_555 yes W(2) Au(2b) S(5) 47.3(2) . 1_555 1_555 yes S(3) Au(2b) S(4) 126.9(3) . 1_555 1_555 yes S(3) Au(2b) S(5) 145.3(3) . 1_555 1_555 yes S(4) Au(2b) S(5) 87.3(2) . 1_555 1_555 yes Au(1a) W(1) Au(1b) 14.0(3) . 1_555 1_555 yes Au(1a) W(1) Au(2a) 58.15(5) . 1_555 1_555 yes Au(1a) W(1) S(1) 46.8(2) . 1_555 1_555 yes Au(1a) W(1) S(2) 71.5(2) . 1_555 1_555 yes Au(1a) W(1) S(3) 91.0(2) . 1_555 1_555 yes Au(1a) W(1) C(1) 168.4(4) . 1_555 1_555 yes Au(1a) W(1) C(2) 138.4(6) . 1_555 1_555 yes Au(1a) W(1) C(3) 122.2(6) . 1_555 1_555 yes Au(1a) W(1) C(4) 130.1(6) . 1_555 1_555 yes Au(1a) W(1) C(5) 156.6(5) . 1_555 1_555 yes Au(1b) W(1) Au(2a) 47.8(3) . 1_555 1_555 yes Au(1b) W(1) S(1) 60.3(3) . 1_555 1_555 yes Au(1b) W(1) S(2) 58.8(4) . 1_555 1_555 yes Au(1b) W(1) S(3) 89.7(4) . 1_555 1_555 yes Au(1b) W(1) C(1) 155.4(5) . 1_555 1_555 yes Au(1b) W(1) C(2) 134.4(6) . 1_555 1_555 yes Au(1b) W(1) C(3) 128.5(7) . 1_555 1_555 yes Au(1b) W(1) C(4) 143.5(7) . 1_555 1_555 yes Au(1b) W(1) C(5) 168.1(7) . 1_555 1_555 yes Au(2a) W(1) S(1) 102.1(2) . 1_555 1_555 yes Au(2a) W(1) S(2) 57.4(2) . 1_555 1_555 yes Au(2a) W(1) S(3) 54.3(2) . 1_555 1_555 yes Au(2a) W(1) C(1) 117.3(5) . 1_555 1_555 yes Au(2a) W(1) C(2) 132.4(5) . 1_555 1_555 yes Au(2a) W(1) C(3) 163.1(7) . 1_555 1_555 yes Au(2a) W(1) C(4) 159.2(6) . 1_555 1_555 yes Au(2a) W(1) C(5) 129.8(5) . 1_555 1_555 yes S(1) W(1) S(2) 108.5(3) . 1_555 1_555 yes S(1) W(1) S(3) 106.1(4) . 1_555 1_555 yes S(1) W(1) C(1) 140.4(5) . 1_555 1_555 yes S(1) W(1) C(2) 117.0(7) . 1_555 1_555 yes S(1) W(1) C(3) 85.0(6) . 1_555 1_555 yes S(1) W(1) C(4) 83.3(6) . 1_555 1_555 yes S(1) W(1) C(5) 113.9(5) . 1_555 1_555 yes S(2) W(1) S(3) 107.6(3) . 1_555 1_555 yes S(2) W(1) C(1) 97.0(4) . 1_555 1_555 yes S(2) W(1) C(2) 84.0(5) . 1_555 1_555 yes S(2) W(1) C(3) 106.0(7) . 1_555 1_555 yes S(2) W(1) C(4) 140.3(6) . 1_555 1_555 yes S(2) W(1) C(5) 131.9(5) . 1_555 1_555 yes S(3) W(1) C(1) 94.0(6) . 1_555 1_555 yes S(3) W(1) C(2) 129.1(7) . 1_555 1_555 yes S(3) W(1) C(3) 138.8(7) . 1_555 1_555 yes S(3) W(1) C(4) 105.0(6) . 1_555 1_555 yes S(3) W(1) C(5) 81.9(6) . 1_555 1_555 yes C(1) W(1) C(2) 35.1(7) . 1_555 1_555 yes C(1) W(1) C(3) 58.5(8) . 1_555 1_555 yes C(1) W(1) C(4) 58.3(7) . 1_555 1_555 yes C(1) W(1) C(5) 34.9(6) . 1_555 1_555 yes C(2) W(1) C(3) 34.2(7) . 1_555 1_555 yes C(2) W(1) C(4) 57.6(7) . 1_555 1_555 yes C(2) W(1) C(5) 57.1(7) . 1_555 1_555 yes C(3) W(1) C(4) 35.7(7) . 1_555 1_555 yes C(3) W(1) C(5) 57.8(8) . 1_555 1_555 yes C(4) W(1) C(5) 34.1(7) . 1_555 1_555 yes Au(2b) W(2) S(4) 63.8(2) . 1_555 1_555 yes Au(2b) W(2) S(5) 51.3(2) . 1_555 1_555 yes Au(2b) W(2) S(6) 95.1(2) . 1_555 1_555 yes Au(2b) W(2) C(11) 146.8(5) . 1_555 1_555 yes Au(2b) W(2) C(12) 172.3(5) . 1_555 1_555 yes Au(2b) W(2) C(13) 152.9(5) . 1_555 1_555 yes Au(2b) W(2) C(14) 130.2(6) . 1_555 1_555 yes Au(2b) W(2) C(15) 127.0(6) . 1_555 1_555 yes S(4) W(2) S(5) 107.1(3) . 1_555 1_555 yes S(4) W(2) S(6) 108.3(3) . 1_555 1_555 yes S(4) W(2) C(11) 85.0(5) . 1_555 1_555 yes S(4) W(2) C(12) 111.9(6) . 1_555 1_555 yes S(4) W(2) C(13) 141.2(5) . 1_555 1_555 yes S(4) W(2) C(14) 123.2(7) . 1_555 1_555 yes S(4) W(2) C(15) 88.1(6) . 1_555 1_555 yes S(5) W(2) S(6) 106.8(2) . 1_555 1_555 yes S(5) W(2) C(11) 139.1(6) . 1_555 1_555 yes S(5) W(2) C(12) 135.8(6) . 1_555 1_555 yes S(5) W(2) C(13) 102.5(6) . 1_555 1_555 yes S(5) W(2) C(14) 84.2(6) . 1_555 1_555 yes S(5) W(2) C(15) 105.1(7) . 1_555 1_555 yes S(6) W(2) C(11) 105.9(6) . 1_555 1_555 yes S(6) W(2) C(12) 80.1(5) . 1_555 1_555 yes S(6) W(2) C(13) 86.0(6) . 1_555 1_555 yes S(6) W(2) C(14) 121.5(7) . 1_555 1_555 yes S(6) W(2) C(15) 137.4(6) . 1_555 1_555 yes C(11) W(2) C(12) 32.5(6) . 1_555 1_555 yes C(11) W(2) C(13) 56.2(7) . 1_555 1_555 yes C(11) W(2) C(14) 57.7(8) . 1_555 1_555 yes C(11) W(2) C(15) 34.9(7) . 1_555 1_555 yes C(12) W(2) C(13) 33.5(7) . 1_555 1_555 yes C(12) W(2) C(14) 57.4(7) . 1_555 1_555 yes C(12) W(2) C(15) 57.4(7) . 1_555 1_555 yes C(13) W(2) C(14) 36.4(7) . 1_555 1_555 yes C(13) W(2) C(15) 59.9(8) . 1_555 1_555 yes C(14) W(2) C(15) 36.5(8) . 1_555 1_555 yes Au(1a) S(1) Au(1b) 18.0(2) . 1_555 1_555 yes Au(1a) S(1) W(1) 87.0(2) . 1_555 1_555 yes Au(1b) S(1) W(1) 69.5(3) . 1_555 1_555 yes Au(1b) S(2) Au(2a) 54.3(4) . 1_555 1_555 yes Au(1b) S(2) W(1) 71.5(5) . 1_555 1_555 yes Au(2a) S(2) W(1) 73.8(2) . 1_555 1_555 yes Au(2a) S(3) Au(2b) 38.3(1) . 1_555 1_555 yes Au(2a) S(3) W(1) 75.2(2) . 1_555 1_555 yes Au(2b) S(3) W(1) 100.5(3) . 1_555 1_555 yes Au(2a) S(4) Au(2b) 32.2(1) . 1_555 1_555 yes Au(2a) S(4) W(2) 92.2(2) . 1_555 1_555 yes Au(2b) S(4) W(2) 70.7(2) . 1_555 1_555 yes Au(2b) S(5) W(2) 81.4(2) . 1_555 1_555 yes Au(1a) S(6) Au(1b) 19.3(3) . 1_555 1_555 yes Au(1a) S(6) W(2) 99.8(2) . 1_555 1_555 yes Au(1b) S(6) W(2) 91.1(4) . 1_555 1_555 yes W(1) C(1) C(2) 71(1) . 1_555 1_555 yes W(1) C(1) C(5) 74(1) . 1_555 1_555 yes W(1) C(1) C(6) 123(1) . 1_555 1_555 yes C(2) C(1) C(5) 105(1) . 1_555 1_555 yes C(2) C(1) C(6) 130(1) . 1_555 1_555 yes C(5) C(1) C(6) 123(1) . 1_555 1_555 yes W(1) C(2) C(1) 73(1) . 1_555 1_555 yes W(1) C(2) C(3) 76(1) . 1_555 1_555 yes W(1) C(2) C(7) 127(1) . 1_555 1_555 yes C(1) C(2) C(3) 111(2) . 1_555 1_555 yes C(1) C(2) C(7) 125(2) . 1_555 1_555 yes C(3) C(2) C(7) 121(2) . 1_555 1_555 yes W(1) C(3) C(2) 69(1) . 1_555 1_555 yes W(1) C(3) C(4) 71(1) . 1_555 1_555 yes W(1) C(3) C(8) 124(1) . 1_555 1_555 yes C(2) C(3) C(4) 105(2) . 1_555 1_555 yes C(2) C(3) C(8) 126(2) . 1_555 1_555 yes C(4) C(3) C(8) 128(2) . 1_555 1_555 yes W(1) C(4) C(3) 72(1) . 1_555 1_555 yes W(1) C(4) C(5) 72(1) . 1_555 1_555 yes W(1) C(4) C(9) 126(1) . 1_555 1_555 yes C(3) C(4) C(5) 107(2) . 1_555 1_555 yes C(3) C(4) C(9) 125(2) . 1_555 1_555 yes C(5) C(4) C(9) 126(2) . 1_555 1_555 yes W(1) C(5) C(1) 71(1) . 1_555 1_555 yes W(1) C(5) C(4) 73(1) . 1_555 1_555 yes W(1) C(5) C(10) 128(1) . 1_555 1_555 yes C(1) C(5) C(4) 109(2) . 1_555 1_555 yes C(1) C(5) C(10) 126(1) . 1_555 1_555 yes C(4) C(5) C(10) 123(2) . 1_555 1_555 yes W(2) C(11) C(12) 72(1) . 1_555 1_555 yes W(2) C(11) C(15) 68(1) . 1_555 1_555 yes W(2) C(11) C(16) 122(1) . 1_555 1_555 yes C(12) C(11) C(15) 109(2) . 1_555 1_555 yes C(12) C(11) C(16) 127(2) . 1_555 1_555 yes C(15) C(11) C(16) 122(2) . 1_555 1_555 yes W(2) C(12) C(11) 74(1) . 1_555 1_555 yes W(2) C(12) C(13) 71(1) . 1_555 1_555 yes W(2) C(12) C(17) 127(1) . 1_555 1_555 yes C(11) C(12) C(13) 111(1) . 1_555 1_555 yes C(11) C(12) C(17) 124(2) . 1_555 1_555 yes C(13) C(12) C(17) 123(2) . 1_555 1_555 yes W(2) C(13) C(12) 75(1) . 1_555 1_555 yes W(2) C(13) C(14) 70(1) . 1_555 1_555 yes W(2) C(13) C(18) 123(1) . 1_555 1_555 yes C(12) C(13) C(14) 106(1) . 1_555 1_555 yes C(12) C(13) C(18) 131(2) . 1_555 1_555 yes C(14) C(13) C(18) 121(2) . 1_555 1_555 yes W(2) C(14) C(13) 72(1) . 1_555 1_555 yes W(2) C(14) C(15) 71(1) . 1_555 1_555 yes W(2) C(14) C(19) 128(1) . 1_555 1_555 yes C(13) C(14) C(15) 106(1) . 1_555 1_555 yes C(13) C(14) C(19) 130(2) . 1_555 1_555 yes C(15) C(14) C(19) 122(2) . 1_555 1_555 yes W(2) C(15) C(11) 76(1) . 1_555 1_555 yes W(2) C(15) C(14) 71(1) . 1_555 1_555 yes W(2) C(15) C(20) 122(1) . 1_555 1_555 yes C(11) C(15) C(14) 105(2) . 1_555 1_555 yes C(11) C(15) C(20) 131(2) . 1_555 1_555 yes C(14) C(15) C(20) 122(2) . 1_555 1_555 yes ###END