Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_General _journal_coden_Cambridge 182 _audit_creation_date 'Fri Feb 2 17:30:41 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 ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' Jian-Ping Lang' _publ_contact_author_address ; Department 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_author_fax ' ? ' _publ_contact_author_phone ' 86-512-511-2707 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' Chem. Commun. ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; Unique formation of two different W/Ag/S clusters from the same components via low heating temperature solid state reaction and solution reaction and their third-order nonlinear optical properties in solution ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Chen, Jin-Xiang' 'Ji, Shun-Jin' 'Lang, Jian-Ping' 'Liu, Qaun' 'Sun, Zhen-Rong' 'Tatsumi, Kazuyuki' 'Xu, Qing-Feng' 'Yu, Hong' _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. ; _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_[(WS4)2Ag4(dppm)3].CH2Cl2 _database_code_CSD 169233 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C76 H68 Ag4 Cl2 P6 S8 W2 ' _chemical_formula_moiety 'C76 H68 Ag4 Cl2 P6 S8 W2 ' _chemical_formula_weight 2293.77 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.7123(8) _cell_length_b 14.328(2) _cell_length_c 25.193(2) _cell_angle_alpha 90.615(3) _cell_angle_beta 90.8288(9) _cell_angle_gamma 105.6047(6) _cell_volume 4070.9(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 281 _cell_measurement_theta_min 1.967 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'brown yellow' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.300 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.871 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 4.188 _exptl_absorpt_coefficient_mu 6.922 _exptl_absorpt_correction_type none _exptl_absorpt_process_details '(4th3D +4th2D; D*TREK, 1998)' _exptl_absorpt_correction_T_min 0.681 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Quantum CCD/Rigaku AFC7' _diffrn_measurement_method \w _diffrn_reflns_number 18404 _reflns_number_total 18386 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.9833 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9833 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_reduction_process 'Lp corrections applied' #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.0 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_gt 15312 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.0558 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 16469 _reflns_observed_expression >1.0sigma(I) _refine_ls_number_parameters 868 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_goodness_of_fit_ref 2.016 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]' _refine_ls_shift/su_max 0.2297 _refine_diff_density_max 2.29 _refine_diff_density_min -1.22 _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) ; 'P' 'P' 0.102 0.094 ;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) ; 'Ag' 'Ag' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;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 W(1) W 0.21050(2) 0.26749(2) 0.195294(9) 0.02444(6) Uani 1.00 d . . . W(2) W -0.19577(2) 0.43167(2) 0.307816(9) 0.03042(7) Uani 1.00 d . . . Ag(1) Ag -0.06034(4) 0.18243(3) 0.16609(2) 0.0299(1) Uani 1.00 d . . . Ag(2) Ag 0.10669(4) 0.20437(3) 0.30660(2) 0.0317(1) Uani 1.00 d . . . Ag(3) Ag 0.05995(4) 0.44973(4) 0.31747(2) 0.0359(1) Uani 1.00 d . . . Ag(4) Ag -0.12905(4) 0.39420(4) 0.19867(2) 0.0358(1) Uani 1.00 d . . . Cl(1) Cl 0.4610(7) 0.1439(6) 0.6488(3) 0.249(3) Uiso 1.00 d . . . Cl(2) Cl 0.3164(10) 0.2084(8) 0.5828(4) 0.348(5) Uiso 1.00 d . . . S(1) S 0.1512(1) 0.2060(1) 0.11658(6) 0.0376(4) Uani 1.00 d . . . S(2) S 0.0603(1) 0.3159(1) 0.23350(6) 0.0279(4) Uani 1.00 d . . . S(3) S 0.2632(2) 0.1584(1) 0.24252(7) 0.0401(5) Uani 1.00 d . . . S(4) S 0.3609(2) 0.3900(1) 0.18707(8) 0.0477(5) Uani 1.00 d . . . S(5) S -0.1121(2) 0.3795(1) 0.37587(7) 0.0451(5) Uani 1.00 d . . . S(6) S -0.0597(1) 0.5414(1) 0.26246(6) 0.0339(4) Uani 1.00 d . . . S(7) S -0.2880(2) 0.3050(2) 0.25763(7) 0.0608(6) Uani 1.00 d . . . S(8) S -0.3204(2) 0.5016(2) 0.33860(9) 0.0713(7) Uani 1.00 d . . . P(1) P -0.1657(1) 0.0329(1) 0.21127(6) 0.0298(4) Uani 1.00 d . . . P(2) P -0.0498(1) 0.0584(1) 0.32545(6) 0.0300(4) Uani 1.00 d . . . P(3) P 0.2573(1) 0.3009(1) 0.37066(6) 0.0281(4) Uani 1.00 d . . . P(4) P 0.2659(1) 0.5068(1) 0.33849(6) 0.0295(4) Uani 1.00 d . . . P(5) P -0.0889(1) 0.4412(1) 0.10871(6) 0.0239(4) Uani 1.00 d . . . P(6) P -0.1431(1) 0.2270(1) 0.08221(6) 0.0246(4) Uani 1.00 d . . . C(1) C -0.3192(6) -0.0027(4) 0.1853(3) 0.037(2) Uani 1.00 d . . . C(2) C -0.4139(6) 0.0166(5) 0.2145(3) 0.045(2) Uani 1.00 d . . . C(3) C -0.5259(7) -0.0026(5) 0.1922(4) 0.053(2) Uani 1.00 d . . . C(4) C -0.5457(7) -0.0406(6) 0.1404(4) 0.067(3) Uani 1.00 d . . . C(5) C -0.4543(8) -0.0617(6) 0.1128(3) 0.058(2) Uani 1.00 d . . . C(6) C -0.3410(7) -0.0399(5) 0.1351(3) 0.046(2) Uani 1.00 d . . . C(7) C -0.1101(6) -0.0717(4) 0.2003(2) 0.033(2) Uani 1.00 d . . . C(8) C 0.0103(6) -0.0549(5) 0.1952(3) 0.040(2) Uani 1.00 d . . . C(9) C 0.0609(7) -0.1337(5) 0.1930(3) 0.052(2) Uani 1.00 d . . . C(10) C -0.0104(8) -0.2271(5) 0.1953(3) 0.052(2) Uani 1.00 d . . . C(11) C -0.1274(10) -0.2451(5) 0.1965(3) 0.067(3) Uani 1.00 d . . . C(12) C -0.1815(7) -0.1660(5) 0.2004(3) 0.049(2) Uani 1.00 d . . . C(13) C -0.1854(6) 0.0341(4) 0.2844(3) 0.035(2) Uani 1.00 d . . . C(14) C -0.0054(7) -0.0538(5) 0.3293(2) 0.043(2) Uani 1.00 d . . . C(15) C -0.0847(8) -0.1451(5) 0.3284(3) 0.053(2) Uani 1.00 d . . . C(16) C -0.0473(10) -0.2254(6) 0.3369(4) 0.069(3) Uani 1.00 d . . . C(17) C 0.070(1) -0.2187(7) 0.3470(4) 0.078(4) Uani 1.00 d . . . C(18) C 0.152(1) -0.1295(10) 0.3479(4) 0.089(4) Uani 1.00 d . . . C(19) C 0.1167(8) -0.0448(6) 0.3371(3) 0.057(3) Uani 1.00 d . . . C(20) C -0.1128(6) 0.0656(5) 0.3911(2) 0.037(2) Uani 1.00 d . . . C(21) C -0.1704(7) 0.1342(5) 0.4007(3) 0.048(2) Uani 1.00 d . . . C(22) C -0.2122(8) 0.1452(7) 0.4509(4) 0.067(3) Uani 1.00 d . . . C(23) C -0.1909(8) 0.0910(8) 0.4907(3) 0.069(3) Uani 1.00 d . . . C(24) C -0.1387(8) 0.0180(8) 0.4824(3) 0.074(3) Uani 1.00 d . . . C(25) C -0.0976(8) 0.0049(6) 0.4322(3) 0.057(2) Uani 1.00 d . . . C(26) C 0.3637(5) 0.2319(4) 0.3836(2) 0.033(2) Uani 1.00 d . . . C(27) C 0.4628(6) 0.2367(5) 0.3535(3) 0.049(2) Uani 1.00 d . . . C(28) C 0.5310(8) 0.1743(7) 0.3619(4) 0.071(3) Uani 1.00 d . . . C(29) C 0.5061(8) 0.1072(6) 0.4009(4) 0.075(3) Uani 1.00 d . . . C(30) C 0.4076(9) 0.1025(7) 0.4323(5) 0.087(4) Uani 1.00 d . . . C(31) C 0.3377(7) 0.1655(6) 0.4248(4) 0.057(2) Uani 1.00 d . . . C(32) C 0.2202(6) 0.3314(5) 0.4375(2) 0.035(2) Uani 1.00 d . . . C(33) C 0.3104(6) 0.3842(6) 0.4732(3) 0.043(2) Uani 1.00 d . . . C(34) C 0.2799(7) 0.4043(6) 0.5239(3) 0.058(2) Uani 1.00 d . . . C(35) C 0.1652(8) 0.3719(8) 0.5406(3) 0.071(3) Uani 1.00 d . . . C(36) C 0.0788(7) 0.3187(8) 0.5072(3) 0.068(3) Uani 1.00 d . . . C(37) C 0.1074(6) 0.2980(6) 0.4550(3) 0.046(2) Uani 1.00 d . . . C(38) C 0.3471(5) 0.4142(4) 0.3430(2) 0.030(2) Uani 1.00 d . . . C(39) C 0.2951(6) 0.5710(5) 0.4024(3) 0.040(2) Uani 1.00 d . . . C(40) C 0.2001(7) 0.5693(6) 0.4355(3) 0.056(2) Uani 1.00 d . . . C(41) C 0.2168(9) 0.6103(7) 0.4863(3) 0.069(3) Uani 1.00 d . . . C(42) C 0.324(1) 0.6518(9) 0.5042(4) 0.094(4) Uani 1.00 d . . . C(43) C 0.426(1) 0.6569(7) 0.4718(4) 0.087(4) Uani 1.00 d . . . C(44) C 0.4080(7) 0.6142(6) 0.4199(3) 0.055(2) Uani 1.00 d . . . C(45) C 0.3489(5) 0.5950(4) 0.2919(3) 0.034(2) Uani 1.00 d . . . C(46) C 0.4603(6) 0.5957(5) 0.2740(3) 0.050(2) Uani 1.00 d . . . C(47) C 0.5180(7) 0.6686(6) 0.2401(4) 0.064(3) Uani 1.00 d . . . C(48) C 0.4681(7) 0.7412(5) 0.2259(3) 0.056(2) Uani 1.00 d . . . C(49) C 0.3576(7) 0.7398(6) 0.2431(4) 0.060(3) Uani 1.00 d . . . C(50) C 0.2966(6) 0.6676(5) 0.2761(3) 0.047(2) Uani 1.00 d . . . C(51) C 0.0481(5) 0.5397(4) 0.1060(2) 0.028(1) Uani 1.00 d . . . C(52) C 0.1509(6) 0.5207(5) 0.1239(3) 0.041(2) Uani 1.00 d . . . C(53) C 0.2563(6) 0.5923(5) 0.1265(3) 0.049(2) Uani 1.00 d . . . C(54) C 0.2617(6) 0.6840(5) 0.1110(3) 0.045(2) Uani 1.00 d . . . C(55) C 0.1562(6) 0.7056(4) 0.0928(2) 0.035(2) Uani 1.00 d . . . C(56) C 0.0519(6) 0.6331(4) 0.0902(2) 0.032(2) Uani 1.00 d . . . C(57) C -0.2025(5) 0.4862(4) 0.0769(3) 0.033(2) Uani 1.00 d . . . C(58) C -0.2971(7) 0.4971(6) 0.1070(3) 0.055(2) Uani 1.00 d . . . C(59) C -0.3818(9) 0.5350(9) 0.0857(5) 0.093(4) Uani 1.00 d . . . C(60) C -0.3718(9) 0.5649(8) 0.0312(5) 0.084(4) Uani 1.00 d . . . C(61) C -0.2827(8) 0.5531(6) 0.0019(3) 0.060(3) Uani 1.00 d . . . C(62) C -0.1956(7) 0.5141(5) 0.0234(3) 0.044(2) Uani 1.00 d . . . C(63) C -0.0609(5) 0.3502(4) 0.0626(2) 0.026(1) Uani 1.00 d . . . C(64) C -0.2964(5) 0.2296(4) 0.0763(2) 0.028(1) Uani 1.00 d . . . C(65) C -0.3668(6) 0.2159(4) 0.1214(2) 0.034(2) Uani 1.00 d . . . C(66) C -0.4825(6) 0.2215(5) 0.1198(3) 0.049(2) Uani 1.00 d . . . C(67) C -0.5292(7) 0.2430(6) 0.0697(4) 0.060(3) Uani 1.00 d . . . C(68) C -0.4608(7) 0.2556(6) 0.0258(3) 0.052(2) Uani 1.00 d . . . C(69) C -0.3460(6) 0.2499(6) 0.0283(3) 0.045(2) Uani 1.00 d . . . C(70) C -0.1224(6) 0.1543(4) 0.0247(2) 0.033(2) Uani 1.00 d . . . C(71) C -0.0146(7) 0.1734(5) -0.0009(2) 0.042(2) Uani 1.00 d . . . C(72) C 0.0032(8) 0.1158(6) -0.0431(3) 0.056(3) Uani 1.00 d . . . C(73) C -0.085(1) 0.0371(6) -0.0568(3) 0.069(3) Uani 1.00 d . . . C(74) C -0.1938(9) 0.0146(5) -0.0342(3) 0.060(3) Uani 1.00 d . . . C(75) C -0.2128(7) 0.0744(5) 0.0085(3) 0.046(2) Uani 1.00 d . . . C(76) C 0.388(2) 0.126(1) 0.5946(7) 0.145(6) Uiso 1.00 d . . . H(1) H -0.3993 0.0435 0.2503 0.0545 Uiso 1.00 calc . . . H(2) H -0.5905 0.0099 0.2122 0.0642 Uiso 1.00 calc . . . H(3) H -0.6236 -0.0520 0.1238 0.0800 Uiso 1.00 calc . . . H(4) H -0.4694 -0.0918 0.0778 0.0696 Uiso 1.00 calc . . . H(5) H -0.2765 -0.0514 0.1146 0.0554 Uiso 1.00 calc . . . H(6) H 0.0604 0.0109 0.1930 0.0483 Uiso 1.00 calc . . . H(7) H 0.1461 -0.1220 0.1899 0.0626 Uiso 1.00 calc . . . H(8) H 0.0255 -0.2807 0.1962 0.0625 Uiso 1.00 calc . . . H(9) H -0.1767 -0.3114 0.1948 0.0807 Uiso 1.00 calc . . . H(10) H -0.2669 -0.1788 0.2029 0.0585 Uiso 1.00 calc . . . H(11) H -0.2251 0.0836 0.2927 0.0421 Uiso 1.00 calc . . . H(12) H -0.2355 -0.0288 0.2941 0.0421 Uiso 1.00 calc . . . H(13) H -0.1682 -0.1516 0.3215 0.0632 Uiso 1.00 calc . . . H(14) H -0.1045 -0.2886 0.3359 0.0830 Uiso 1.00 calc . . . H(15) H 0.0955 -0.2768 0.3534 0.0937 Uiso 1.00 calc . . . H(16) H 0.2346 -0.1247 0.3560 0.1067 Uiso 1.00 calc . . . H(17) H 0.1746 0.0178 0.3351 0.0685 Uiso 1.00 calc . . . H(18) H -0.1825 0.1757 0.3722 0.0582 Uiso 1.00 calc . . . H(19) H -0.2567 0.1922 0.4571 0.0802 Uiso 1.00 calc . . . H(20) H -0.2132 0.1040 0.5264 0.0829 Uiso 1.00 calc . . . H(21) H -0.1304 -0.0243 0.5112 0.0882 Uiso 1.00 calc . . . H(22) H -0.0587 -0.0459 0.4257 0.0678 Uiso 1.00 calc . . . H(23) H 0.4841 0.2849 0.3260 0.0585 Uiso 1.00 calc . . . H(24) H 0.5988 0.1779 0.3395 0.0849 Uiso 1.00 calc . . . H(25) H 0.5556 0.0636 0.4067 0.0899 Uiso 1.00 calc . . . H(26) H 0.3878 0.0543 0.4598 0.1040 Uiso 1.00 calc . . . H(27) H 0.2715 0.1635 0.4478 0.0685 Uiso 1.00 calc . . . H(28) H 0.3921 0.4058 0.4620 0.0518 Uiso 1.00 calc . . . H(29) H 0.3405 0.4419 0.5482 0.0694 Uiso 1.00 calc . . . H(30) H 0.1454 0.3870 0.5764 0.0856 Uiso 1.00 calc . . . H(31) H -0.0020 0.2950 0.5194 0.0816 Uiso 1.00 calc . . . H(32) H 0.0460 0.2596 0.4314 0.0556 Uiso 1.00 calc . . . H(33) H 0.4167 0.4389 0.3656 0.0356 Uiso 1.00 calc . . . H(34) H 0.3714 0.4010 0.3077 0.0356 Uiso 1.00 calc . . . H(35) H 0.1201 0.5386 0.4227 0.0677 Uiso 1.00 calc . . . H(36) H 0.1491 0.6081 0.5084 0.0828 Uiso 1.00 calc . . . H(37) H 0.3357 0.6795 0.5398 0.1131 Uiso 1.00 calc . . . H(38) H 0.5049 0.6890 0.4850 0.1048 Uiso 1.00 calc . . . H(39) H 0.4750 0.6159 0.3974 0.0662 Uiso 1.00 calc . . . H(40) H 0.4976 0.5459 0.2849 0.0598 Uiso 1.00 calc . . . H(41) H 0.5948 0.6682 0.2264 0.0769 Uiso 1.00 calc . . . H(42) H 0.5111 0.7933 0.2037 0.0668 Uiso 1.00 calc . . . H(43) H 0.3215 0.7902 0.2320 0.0723 Uiso 1.00 calc . . . H(44) H 0.2182 0.6673 0.2882 0.0567 Uiso 1.00 calc . . . H(45) H 0.1492 0.4556 0.1348 0.0493 Uiso 1.00 calc . . . H(46) H 0.3275 0.5772 0.1396 0.0582 Uiso 1.00 calc . . . H(47) H 0.3364 0.7340 0.1123 0.0536 Uiso 1.00 calc . . . H(48) H 0.1579 0.7709 0.0822 0.0424 Uiso 1.00 calc . . . H(49) H -0.0199 0.6473 0.0773 0.0384 Uiso 1.00 calc . . . H(50) H -0.3025 0.4773 0.1438 0.0664 Uiso 1.00 calc . . . H(51) H -0.4478 0.5416 0.1068 0.1114 Uiso 1.00 calc . . . H(52) H -0.4303 0.5938 0.0157 0.1007 Uiso 1.00 calc . . . H(53) H -0.2784 0.5720 -0.0351 0.0724 Uiso 1.00 calc . . . H(54) H -0.1309 0.5063 0.0018 0.0532 Uiso 1.00 calc . . . H(55) H -0.0863 0.3623 0.0271 0.0317 Uiso 1.00 calc . . . H(56) H 0.0233 0.3549 0.0628 0.0317 Uiso 1.00 calc . . . H(57) H -0.3333 0.2019 0.1549 0.0409 Uiso 1.00 calc . . . H(58) H -0.5305 0.2114 0.1513 0.0592 Uiso 1.00 calc . . . H(59) H -0.6098 0.2487 0.0672 0.0724 Uiso 1.00 calc . . . H(60) H -0.4939 0.2687 -0.0080 0.0618 Uiso 1.00 calc . . . H(61) H -0.2986 0.2600 -0.0035 0.0540 Uiso 1.00 calc . . . H(62) H 0.0497 0.2281 0.0109 0.0505 Uiso 1.00 calc . . . H(63) H 0.0772 0.1317 -0.0621 0.0672 Uiso 1.00 calc . . . H(64) H -0.0707 -0.0058 -0.0843 0.0832 Uiso 1.00 calc . . . H(65) H -0.2565 -0.0406 -0.0469 0.0723 Uiso 1.00 calc . . . H(66) H -0.2884 0.0592 0.0262 0.0556 Uiso 1.00 calc . . . H(67) H 0.4431 0.1273 0.5660 0.1736 Uiso 1.00 calc . . . H(68) H 0.3313 0.0633 0.5956 0.1736 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 W(1) 0.0283(1) 0.0236(1) 0.0214(1) 0.00674(10) 0.00278(9) -0.00095(9) W(2) 0.0267(1) 0.0427(2) 0.0219(1) 0.0096(1) 0.00127(10) -0.0079(1) Ag(1) 0.0378(3) 0.0240(2) 0.0247(2) 0.0027(2) -0.0033(2) 0.0042(2) Ag(2) 0.0310(2) 0.0336(3) 0.0275(2) 0.0034(2) 0.0009(2) 0.0039(2) Ag(3) 0.0271(2) 0.0427(3) 0.0355(3) 0.0055(2) -0.0032(2) -0.0018(2) Ag(4) 0.0424(3) 0.0410(3) 0.0205(2) 0.0048(2) 0.0072(2) 0.0016(2) S(1) 0.0382(9) 0.0492(10) 0.0242(7) 0.0103(8) 0.0020(7) -0.0114(7) S(2) 0.0336(8) 0.0294(8) 0.0237(7) 0.0140(6) -0.0010(6) -0.0060(6) S(3) 0.049(1) 0.0434(9) 0.0369(8) 0.0273(8) 0.0101(8) 0.0082(7) S(4) 0.0399(10) 0.0359(9) 0.061(1) -0.0003(8) 0.0034(9) -0.0006(8) S(5) 0.046(1) 0.060(1) 0.0316(8) 0.0167(9) 0.0096(8) 0.0143(8) S(6) 0.0449(9) 0.0239(7) 0.0329(8) 0.0091(7) -0.0036(7) 0.0022(6) S(7) 0.051(1) 0.071(1) 0.0366(9) -0.025(1) 0.0191(9) -0.0203(9) S(8) 0.045(1) 0.128(2) 0.054(1) 0.047(1) -0.0062(10) -0.027(1) P(1) 0.0347(9) 0.0214(7) 0.0290(8) 0.0000(6) -0.0025(7) 0.0065(6) P(2) 0.0307(8) 0.0310(8) 0.0271(8) 0.0058(7) 0.0013(7) 0.0086(6) P(3) 0.0274(8) 0.0328(8) 0.0222(7) 0.0044(6) 0.0011(6) 0.0027(6) P(4) 0.0280(8) 0.0285(8) 0.0301(8) 0.0050(6) -0.0041(7) -0.0047(6) P(5) 0.0301(8) 0.0219(7) 0.0195(7) 0.0064(6) 0.0045(6) 0.0028(6) P(6) 0.0330(8) 0.0201(7) 0.0193(7) 0.0049(6) -0.0003(6) 0.0009(6) C(1) 0.039(4) 0.022(3) 0.047(4) 0.002(3) -0.005(3) 0.011(3) C(2) 0.038(4) 0.030(4) 0.065(5) 0.004(3) -0.017(3) 0.007(3) C(3) 0.038(4) 0.039(4) 0.083(6) 0.011(3) -0.007(4) 0.015(4) C(4) 0.049(5) 0.041(4) 0.098(7) -0.009(4) -0.030(5) 0.023(5) C(5) 0.058(5) 0.047(5) 0.058(5) -0.003(4) -0.022(4) 0.003(4) C(6) 0.050(4) 0.041(4) 0.039(4) -0.002(3) -0.011(3) 0.004(3) C(7) 0.049(4) 0.023(3) 0.025(3) 0.006(3) 0.001(3) 0.005(2) C(8) 0.053(4) 0.030(3) 0.036(3) 0.009(3) 0.010(3) 0.005(3) C(9) 0.064(5) 0.044(4) 0.054(4) 0.025(4) 0.024(4) 0.002(4) C(10) 0.075(6) 0.039(4) 0.048(4) 0.024(4) 0.020(4) 0.009(3) C(11) 0.107(8) 0.028(4) 0.060(5) 0.006(4) 0.006(5) 0.002(4) C(12) 0.053(5) 0.029(4) 0.061(5) 0.006(3) 0.002(4) 0.007(3) C(13) 0.032(3) 0.026(3) 0.043(4) 0.002(3) -0.001(3) 0.005(3) C(14) 0.065(5) 0.040(4) 0.024(3) 0.019(4) -0.004(3) 0.007(3) C(15) 0.080(6) 0.038(4) 0.041(4) 0.016(4) 0.012(4) 0.010(3) C(16) 0.103(8) 0.045(5) 0.066(6) 0.030(5) 0.029(6) 0.013(4) C(17) 0.14(1) 0.061(6) 0.051(5) 0.057(7) 0.022(6) 0.022(5) C(18) 0.110(9) 0.15(1) 0.049(5) 0.100(9) 0.015(5) 0.021(6) C(19) 0.080(6) 0.062(5) 0.042(4) 0.041(5) 0.010(4) 0.006(4) C(20) 0.034(3) 0.044(4) 0.029(3) 0.001(3) -0.002(3) 0.006(3) C(21) 0.056(5) 0.045(4) 0.047(4) 0.018(4) 0.000(4) -0.014(3) C(22) 0.056(5) 0.075(6) 0.069(6) 0.016(5) 0.002(5) -0.030(5) C(23) 0.063(6) 0.097(7) 0.035(4) 0.000(5) 0.021(4) -0.005(5) C(24) 0.073(6) 0.118(8) 0.029(4) 0.025(6) 0.013(4) 0.005(5) C(25) 0.074(6) 0.070(5) 0.035(4) 0.035(5) 0.013(4) 0.009(4) C(26) 0.028(3) 0.029(3) 0.039(3) 0.004(3) 0.005(3) 0.002(3) C(27) 0.039(4) 0.051(4) 0.060(5) 0.019(3) 0.015(4) 0.016(4) C(28) 0.059(5) 0.080(6) 0.084(6) 0.035(5) 0.023(5) 0.021(5) C(29) 0.056(5) 0.058(5) 0.120(8) 0.031(4) 0.015(6) 0.030(6) C(30) 0.065(6) 0.052(5) 0.15(1) 0.023(5) 0.014(6) 0.040(6) C(31) 0.042(4) 0.051(5) 0.077(6) 0.010(4) -0.002(4) 0.016(4) C(32) 0.036(3) 0.050(4) 0.021(3) 0.014(3) -0.005(3) 0.002(3) C(33) 0.035(4) 0.062(5) 0.033(3) 0.016(3) -0.010(3) -0.004(3) C(34) 0.060(5) 0.079(6) 0.030(4) 0.010(4) -0.017(4) -0.009(4) C(35) 0.072(6) 0.116(8) 0.035(4) 0.041(6) 0.010(4) -0.015(5) C(36) 0.045(5) 0.116(8) 0.045(4) 0.026(5) -0.002(4) -0.003(5) C(37) 0.039(4) 0.072(5) 0.029(3) 0.016(4) 0.006(3) 0.006(3) C(38) 0.025(3) 0.027(3) 0.032(3) 0.000(2) -0.002(3) 0.000(2) C(39) 0.045(4) 0.041(4) 0.039(4) 0.020(3) -0.014(3) -0.011(3) C(40) 0.066(5) 0.066(5) 0.048(4) 0.038(4) -0.015(4) -0.020(4) C(41) 0.087(7) 0.098(7) 0.039(4) 0.055(6) -0.018(4) -0.032(5) C(42) 0.14(1) 0.114(9) 0.062(6) 0.089(8) -0.034(7) -0.050(6) C(43) 0.106(8) 0.063(6) 0.094(7) 0.029(6) -0.068(7) -0.035(5) C(44) 0.046(4) 0.063(5) 0.057(5) 0.017(4) -0.021(4) -0.021(4) C(45) 0.033(3) 0.027(3) 0.040(3) 0.002(3) -0.001(3) 0.001(3) C(46) 0.038(4) 0.044(4) 0.066(5) 0.007(3) 0.001(4) 0.020(4) C(47) 0.042(4) 0.056(5) 0.083(6) -0.007(4) 0.011(4) 0.016(5) C(48) 0.050(5) 0.037(4) 0.075(6) 0.000(3) -0.001(4) 0.022(4) C(49) 0.059(5) 0.040(4) 0.082(6) 0.015(4) -0.018(5) 0.013(4) C(50) 0.047(4) 0.042(4) 0.052(4) 0.010(3) -0.005(4) 0.006(3) C(51) 0.033(3) 0.026(3) 0.022(3) 0.004(3) -0.001(2) 0.003(2) C(52) 0.046(4) 0.031(3) 0.046(4) 0.010(3) -0.007(3) 0.007(3) C(53) 0.034(4) 0.047(4) 0.057(4) -0.004(3) -0.012(3) 0.016(3) C(54) 0.046(4) 0.036(4) 0.042(4) -0.008(3) 0.003(3) 0.006(3) C(55) 0.050(4) 0.023(3) 0.031(3) 0.005(3) -0.003(3) 0.003(2) C(56) 0.045(4) 0.024(3) 0.027(3) 0.010(3) 0.002(3) 0.002(2) C(57) 0.031(3) 0.027(3) 0.039(3) 0.008(3) -0.002(3) -0.005(3) C(58) 0.044(4) 0.064(5) 0.068(5) 0.031(4) 0.012(4) 0.011(4) C(59) 0.059(6) 0.117(9) 0.117(9) 0.046(6) 0.018(6) 0.024(8) C(60) 0.076(7) 0.089(7) 0.102(8) 0.048(6) -0.018(6) 0.015(6) C(61) 0.054(5) 0.058(5) 0.069(5) 0.016(4) -0.017(4) 0.027(4) C(62) 0.053(4) 0.036(4) 0.044(4) 0.011(3) -0.005(3) 0.011(3) C(63) 0.033(3) 0.024(3) 0.024(3) 0.011(2) 0.006(2) 0.006(2) C(64) 0.033(3) 0.021(3) 0.027(3) 0.001(2) 0.001(3) 0.004(2) C(65) 0.043(4) 0.026(3) 0.033(3) 0.008(3) 0.005(3) 0.002(3) C(66) 0.040(4) 0.035(4) 0.069(5) 0.004(3) 0.019(4) 0.007(4) C(67) 0.034(4) 0.058(5) 0.093(7) 0.019(4) -0.003(4) 0.016(5) C(68) 0.046(4) 0.061(5) 0.049(4) 0.017(4) -0.006(4) 0.013(4) C(69) 0.040(4) 0.061(5) 0.032(3) 0.011(3) -0.006(3) 0.006(3) C(70) 0.053(4) 0.027(3) 0.024(3) 0.018(3) -0.009(3) 0.000(2) C(71) 0.063(5) 0.043(4) 0.027(3) 0.028(4) -0.003(3) -0.003(3) C(72) 0.095(6) 0.059(5) 0.032(4) 0.052(5) 0.006(4) -0.005(4) C(73) 0.137(9) 0.044(5) 0.039(4) 0.045(6) 0.010(5) -0.004(4) C(74) 0.102(7) 0.031(4) 0.040(4) 0.006(4) -0.021(5) -0.002(3) C(75) 0.075(5) 0.031(4) 0.031(3) 0.012(4) -0.003(3) 0.000(3) #------------------------------------------------------------------------------ _computing_data_collection 'D*TREK (Rigaku/MSC,1998)' _computing_cell_refinement 'D*TREK (Rigaku/MSC,1998)' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution DirectMethod _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics 'teXsan Ver. 1.10' #------------------------------------------------------------------------------ _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 W(1) Ag(1) 3.1500(6) . . yes W(1) Ag(2) 3.1179(5) . . yes W(1) S(1) 2.187(2) . . yes W(1) S(2) 2.279(1) . . yes W(1) S(3) 2.185(2) . . yes W(1) S(4) 2.141(2) . . yes W(2) Ag(3) 2.9422(6) . . yes W(2) Ag(4) 2.9523(5) . . yes W(2) S(5) 2.198(2) . . yes W(2) S(6) 2.249(2) . . yes W(2) S(7) 2.218(2) . . yes W(2) S(8) 2.131(2) . . yes Ag(1) S(1) 2.731(2) . . yes Ag(1) S(2) 2.635(2) . . yes Ag(1) P(1) 2.465(2) . . yes Ag(1) P(6) 2.473(2) . . yes Ag(2) S(2) 2.596(2) . . yes Ag(2) S(3) 2.667(2) . . yes Ag(2) P(2) 2.438(2) . . yes Ag(2) P(3) 2.487(2) . . yes Ag(3) S(5) 2.503(2) . . yes Ag(3) S(6) 2.565(2) . . yes Ag(3) P(4) 2.379(2) . . yes Ag(4) S(6) 2.580(2) . . yes Ag(4) S(7) 2.480(2) . . yes Ag(4) P(5) 2.388(1) . . yes Cl(1) C(76) 1.58(2) . . yes Cl(2) C(76) 1.65(2) . . yes P(1) C(1) 1.840(7) . . yes P(1) C(7) 1.809(6) . . yes P(1) C(13) 1.862(7) . . yes P(2) C(13) 1.833(7) . . yes P(2) C(14) 1.821(7) . . yes P(2) C(20) 1.835(6) . . yes P(3) C(26) 1.815(6) . . yes P(3) C(32) 1.822(6) . . yes P(3) C(38) 1.832(6) . . yes P(4) C(38) 1.832(6) . . yes P(4) C(39) 1.828(6) . . yes P(4) C(45) 1.823(6) . . yes P(5) C(51) 1.833(6) . . yes P(5) C(57) 1.808(7) . . yes P(5) C(63) 1.835(6) . . yes P(6) C(63) 1.846(6) . . yes P(6) C(64) 1.810(6) . . yes P(6) C(70) 1.832(6) . . yes C(1) C(2) 1.425(10) . . yes C(1) C(6) 1.362(9) . . yes C(2) C(3) 1.38(1) . . yes C(3) C(4) 1.40(1) . . yes C(4) C(5) 1.38(1) . . yes C(5) C(6) 1.39(1) . . yes C(7) C(8) 1.374(9) . . yes C(7) C(12) 1.385(9) . . yes C(8) C(9) 1.409(10) . . yes C(9) C(10) 1.38(1) . . yes C(10) C(11) 1.33(1) . . yes C(11) C(12) 1.44(1) . . yes C(14) C(15) 1.39(1) . . yes C(14) C(19) 1.41(1) . . yes C(15) C(16) 1.35(1) . . yes C(16) C(17) 1.37(1) . . yes C(17) C(18) 1.38(2) . . yes C(18) C(19) 1.41(1) . . yes C(20) C(21) 1.354(10) . . yes C(20) C(25) 1.400(10) . . yes C(21) C(22) 1.39(1) . . yes C(22) C(23) 1.34(1) . . yes C(23) C(24) 1.36(1) . . yes C(24) C(25) 1.388(10) . . yes C(26) C(27) 1.383(8) . . yes C(26) C(31) 1.396(10) . . yes C(27) C(28) 1.37(1) . . yes C(28) C(29) 1.36(1) . . yes C(29) C(30) 1.39(1) . . yes C(30) C(31) 1.38(1) . . yes C(32) C(33) 1.423(9) . . yes C(32) C(37) 1.361(9) . . yes C(33) C(34) 1.380(9) . . yes C(34) C(35) 1.37(1) . . yes C(35) C(36) 1.36(1) . . yes C(36) C(37) 1.41(1) . . yes C(39) C(40) 1.39(1) . . yes C(39) C(44) 1.364(10) . . yes C(40) C(41) 1.39(1) . . yes C(41) C(42) 1.31(1) . . yes C(42) C(43) 1.44(2) . . yes C(43) C(44) 1.43(1) . . yes C(45) C(46) 1.385(9) . . yes C(45) C(50) 1.401(9) . . yes C(46) C(47) 1.39(1) . . yes C(47) C(48) 1.37(1) . . yes C(48) C(49) 1.37(1) . . yes C(49) C(50) 1.38(1) . . yes C(51) C(52) 1.376(9) . . yes C(51) C(56) 1.389(8) . . yes C(52) C(53) 1.377(9) . . yes C(53) C(54) 1.361(10) . . yes C(54) C(55) 1.42(1) . . yes C(55) C(56) 1.375(9) . . yes C(57) C(58) 1.393(9) . . yes C(57) C(62) 1.407(9) . . yes C(58) C(59) 1.36(1) . . yes C(59) C(60) 1.44(1) . . yes C(60) C(61) 1.33(1) . . yes C(61) C(62) 1.40(1) . . yes C(64) C(65) 1.398(8) . . yes C(64) C(69) 1.402(9) . . yes C(65) C(66) 1.378(10) . . yes C(66) C(67) 1.44(1) . . yes C(67) C(68) 1.36(1) . . yes C(68) C(69) 1.369(10) . . yes C(70) C(71) 1.388(9) . . yes C(70) C(75) 1.387(9) . . yes C(71) C(72) 1.391(9) . . yes C(72) C(73) 1.35(1) . . yes C(73) C(74) 1.36(1) . . yes C(74) C(75) 1.43(1) . . yes C(2) H(1) 0.97 . . no C(3) H(2) 0.97 . . no C(4) H(3) 0.97 . . no C(5) H(4) 0.97 . . no C(6) H(5) 0.97 . . no C(8) H(6) 0.97 . . no C(9) H(7) 0.97 . . no C(10) H(8) 0.97 . . no C(11) H(9) 0.97 . . no C(12) H(10) 0.97 . . no C(13) H(11) 0.97 . . no C(13) H(12) 0.97 . . no C(15) H(13) 0.97 . . no C(16) H(14) 0.97 . . no C(17) H(15) 0.97 . . no C(18) H(16) 0.97 . . no C(19) H(17) 0.97 . . no C(21) H(18) 0.97 . . no C(22) H(19) 0.97 . . no C(23) H(20) 0.97 . . no C(24) H(21) 0.97 . . no C(25) H(22) 0.97 . . no C(27) H(23) 0.97 . . no C(28) H(24) 0.97 . . no C(29) H(25) 0.97 . . no C(30) H(26) 0.97 . . no C(31) H(27) 0.97 . . no C(33) H(28) 0.97 . . no C(34) H(29) 0.97 . . no C(35) H(30) 0.97 . . no C(36) H(31) 0.97 . . no C(37) H(32) 0.97 . . no C(38) H(33) 0.97 . . no C(38) H(34) 0.97 . . no C(40) H(35) 0.97 . . no C(41) H(36) 0.97 . . no C(42) H(37) 0.97 . . no C(43) H(38) 0.97 . . no C(44) H(39) 0.97 . . no C(46) H(40) 0.97 . . no C(47) H(41) 0.97 . . no C(48) H(42) 0.97 . . no C(49) H(43) 0.97 . . no C(50) H(44) 0.97 . . no C(52) H(45) 0.97 . . no C(53) H(46) 0.97 . . no C(54) H(47) 0.97 . . no C(55) H(48) 0.97 . . no C(56) H(49) 0.97 . . no C(58) H(50) 0.97 . . no C(59) H(51) 0.97 . . no C(60) H(52) 0.97 . . no C(61) H(53) 0.97 . . no C(62) H(54) 0.97 . . no C(63) H(55) 0.97 . . no C(63) H(56) 0.97 . . no C(65) H(57) 0.97 . . no C(66) H(58) 0.97 . . no C(67) H(59) 0.97 . . no C(68) H(60) 0.97 . . no C(69) H(61) 0.97 . . no C(71) H(62) 0.97 . . no C(72) H(63) 0.97 . . no C(73) H(64) 0.97 . . no C(74) H(65) 0.97 . . no C(75) H(66) 0.97 . . no C(76) H(67) 0.97 . . no C(76) H(68) 0.97 . . no #------------------------------------------------------------------------------ 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 Ag(1) W(1) Ag(2) 79.02(1) . 1_555 1_555 yes Ag(1) W(1) S(1) 58.27(4) . 1_555 1_555 yes Ag(1) W(1) S(2) 55.32(4) . 1_555 1_555 yes Ag(1) W(1) S(3) 106.85(5) . 1_555 1_555 yes Ag(1) W(1) S(4) 144.34(6) . 1_555 1_555 yes Ag(2) W(1) S(1) 129.92(5) . 1_555 1_555 yes Ag(2) W(1) S(2) 54.90(4) . 1_555 1_555 yes Ag(2) W(1) S(3) 57.19(4) . 1_555 1_555 yes Ag(2) W(1) S(4) 121.00(5) . 1_555 1_555 yes S(1) W(1) S(2) 108.77(6) . 1_555 1_555 yes S(1) W(1) S(3) 108.90(7) . 1_555 1_555 yes S(1) W(1) S(4) 109.07(7) . 1_555 1_555 yes S(2) W(1) S(3) 111.81(6) . 1_555 1_555 yes S(2) W(1) S(4) 109.45(6) . 1_555 1_555 yes S(3) W(1) S(4) 108.80(7) . 1_555 1_555 yes Ag(3) W(2) Ag(4) 76.44(1) . 1_555 1_555 yes Ag(3) W(2) S(5) 56.05(5) . 1_555 1_555 yes Ag(3) W(2) S(6) 57.37(4) . 1_555 1_555 yes Ag(3) W(2) S(7) 111.67(6) . 1_555 1_555 yes Ag(3) W(2) S(8) 138.05(7) . 1_555 1_555 yes Ag(4) W(2) S(5) 119.97(5) . 1_555 1_555 yes Ag(4) W(2) S(6) 57.59(4) . 1_555 1_555 yes Ag(4) W(2) S(7) 55.14(4) . 1_555 1_555 yes Ag(4) W(2) S(8) 132.70(6) . 1_555 1_555 yes S(5) W(2) S(6) 110.44(6) . 1_555 1_555 yes S(5) W(2) S(7) 108.43(9) . 1_555 1_555 yes S(5) W(2) S(8) 107.32(8) . 1_555 1_555 yes S(6) W(2) S(7) 112.21(6) . 1_555 1_555 yes S(6) W(2) S(8) 108.14(9) . 1_555 1_555 yes S(7) W(2) S(8) 110.18(9) . 1_555 1_555 yes W(1) Ag(1) S(1) 42.94(3) . 1_555 1_555 yes W(1) Ag(1) S(2) 45.31(3) . 1_555 1_555 yes W(1) Ag(1) P(1) 116.73(4) . 1_555 1_555 yes W(1) Ag(1) P(6) 120.47(4) . 1_555 1_555 yes S(1) Ag(1) S(2) 85.14(5) . 1_555 1_555 yes S(1) Ag(1) P(1) 123.92(6) . 1_555 1_555 yes S(1) Ag(1) P(6) 88.42(5) . 1_555 1_555 yes S(2) Ag(1) P(1) 112.02(5) . 1_555 1_555 yes S(2) Ag(1) P(6) 121.28(5) . 1_555 1_555 yes P(1) Ag(1) P(6) 119.48(5) . 1_555 1_555 yes W(1) Ag(2) S(2) 45.88(3) . 1_555 1_555 yes W(1) Ag(2) S(3) 43.53(4) . 1_555 1_555 yes W(1) Ag(2) P(2) 126.04(4) . 1_555 1_555 yes W(1) Ag(2) P(3) 104.51(4) . 1_555 1_555 yes S(2) Ag(2) S(3) 89.23(5) . 1_555 1_555 yes S(2) Ag(2) P(2) 116.60(5) . 1_555 1_555 yes S(2) Ag(2) P(3) 110.07(5) . 1_555 1_555 yes S(3) Ag(2) P(2) 109.13(6) . 1_555 1_555 yes S(3) Ag(2) P(3) 95.35(6) . 1_555 1_555 yes P(2) Ag(2) P(3) 126.71(5) . 1_555 1_555 yes W(2) Ag(3) S(5) 46.75(4) . 1_555 1_555 yes W(2) Ag(3) S(6) 47.61(4) . 1_555 1_555 yes W(2) Ag(3) P(4) 163.26(4) . 1_555 1_555 yes S(5) Ag(3) S(6) 92.23(6) . 1_555 1_555 yes S(5) Ag(3) P(4) 130.30(6) . 1_555 1_555 yes S(6) Ag(3) P(4) 125.23(6) . 1_555 1_555 yes W(2) Ag(4) S(6) 47.39(4) . 1_555 1_555 yes W(2) Ag(4) S(7) 47.20(4) . 1_555 1_555 yes W(2) Ag(4) P(5) 151.81(4) . 1_555 1_555 yes S(6) Ag(4) S(7) 94.23(6) . 1_555 1_555 yes S(6) Ag(4) P(5) 110.90(5) . 1_555 1_555 yes S(7) Ag(4) P(5) 142.79(6) . 1_555 1_555 yes W(1) S(1) Ag(1) 78.80(4) . 1_555 1_555 yes W(1) S(2) Ag(1) 79.37(4) . 1_555 1_555 yes W(1) S(2) Ag(2) 79.22(5) . 1_555 1_555 yes Ag(1) S(2) Ag(2) 99.31(5) . 1_555 1_555 yes W(1) S(3) Ag(2) 79.28(5) . 1_555 1_555 yes W(2) S(5) Ag(3) 77.20(5) . 1_555 1_555 yes W(2) S(6) Ag(3) 75.02(5) . 1_555 1_555 yes W(2) S(6) Ag(4) 75.02(5) . 1_555 1_555 yes Ag(3) S(6) Ag(4) 90.28(5) . 1_555 1_555 yes W(2) S(7) Ag(4) 77.66(6) . 1_555 1_555 yes Ag(1) P(1) C(1) 107.6(2) . 1_555 1_555 yes Ag(1) P(1) C(7) 116.2(2) . 1_555 1_555 yes Ag(1) P(1) C(13) 120.1(2) . 1_555 1_555 yes C(1) P(1) C(7) 105.2(3) . 1_555 1_555 yes C(1) P(1) C(13) 103.0(3) . 1_555 1_555 yes C(7) P(1) C(13) 103.2(3) . 1_555 1_555 yes Ag(2) P(2) C(13) 117.2(2) . 1_555 1_555 yes Ag(2) P(2) C(14) 116.3(3) . 1_555 1_555 yes Ag(2) P(2) C(20) 111.5(2) . 1_555 1_555 yes C(13) P(2) C(14) 107.7(3) . 1_555 1_555 yes C(13) P(2) C(20) 99.7(3) . 1_555 1_555 yes C(14) P(2) C(20) 102.2(3) . 1_555 1_555 yes Ag(2) P(3) C(26) 107.3(2) . 1_555 1_555 yes Ag(2) P(3) C(32) 122.6(2) . 1_555 1_555 yes Ag(2) P(3) C(38) 113.1(2) . 1_555 1_555 yes C(26) P(3) C(32) 102.2(3) . 1_555 1_555 yes C(26) P(3) C(38) 103.8(3) . 1_555 1_555 yes C(32) P(3) C(38) 105.8(3) . 1_555 1_555 yes Ag(3) P(4) C(38) 116.1(2) . 1_555 1_555 yes Ag(3) P(4) C(39) 112.7(2) . 1_555 1_555 yes Ag(3) P(4) C(45) 113.9(2) . 1_555 1_555 yes C(38) P(4) C(39) 104.3(3) . 1_555 1_555 yes C(38) P(4) C(45) 105.0(3) . 1_555 1_555 yes C(39) P(4) C(45) 103.5(3) . 1_555 1_555 yes Ag(4) P(5) C(51) 109.8(2) . 1_555 1_555 yes Ag(4) P(5) C(57) 114.1(2) . 1_555 1_555 yes Ag(4) P(5) C(63) 117.3(2) . 1_555 1_555 yes C(51) P(5) C(57) 106.0(3) . 1_555 1_555 yes C(51) P(5) C(63) 102.9(3) . 1_555 1_555 yes C(57) P(5) C(63) 105.6(3) . 1_555 1_555 yes Ag(1) P(6) C(63) 110.5(2) . 1_555 1_555 yes Ag(1) P(6) C(64) 121.5(2) . 1_555 1_555 yes Ag(1) P(6) C(70) 113.8(2) . 1_555 1_555 yes C(63) P(6) C(64) 103.0(3) . 1_555 1_555 yes C(63) P(6) C(70) 101.8(3) . 1_555 1_555 yes C(64) P(6) C(70) 104.0(3) . 1_555 1_555 yes P(1) C(1) C(2) 121.4(5) . 1_555 1_555 yes P(1) C(1) C(6) 119.1(5) . 1_555 1_555 yes C(2) C(1) C(6) 119.2(6) . 1_555 1_555 yes C(1) C(2) C(3) 120.3(7) . 1_555 1_555 yes C(2) C(3) C(4) 119.3(8) . 1_555 1_555 yes C(3) C(4) C(5) 120.1(7) . 1_555 1_555 yes C(4) C(5) C(6) 120.1(8) . 1_555 1_555 yes C(1) C(6) C(5) 120.9(7) . 1_555 1_555 yes P(1) C(7) C(8) 117.0(5) . 1_555 1_555 yes P(1) C(7) C(12) 123.2(5) . 1_555 1_555 yes C(8) C(7) C(12) 119.7(6) . 1_555 1_555 yes C(7) C(8) C(9) 119.8(6) . 1_555 1_555 yes C(8) C(9) C(10) 120.0(7) . 1_555 1_555 yes C(9) C(10) C(11) 121.2(7) . 1_555 1_555 yes C(10) C(11) C(12) 120.0(7) . 1_555 1_555 yes C(7) C(12) C(11) 119.2(7) . 1_555 1_555 yes P(1) C(13) P(2) 116.3(3) . 1_555 1_555 yes P(2) C(14) C(15) 123.7(6) . 1_555 1_555 yes P(2) C(14) C(19) 116.7(6) . 1_555 1_555 yes C(15) C(14) C(19) 119.4(7) . 1_555 1_555 yes C(14) C(15) C(16) 121.0(9) . 1_555 1_555 yes C(15) C(16) C(17) 121.0(9) . 1_555 1_555 yes C(16) C(17) C(18) 119.8(8) . 1_555 1_555 yes C(17) C(18) C(19) 120.5(10) . 1_555 1_555 yes C(14) C(19) C(18) 118.0(9) . 1_555 1_555 yes P(2) C(20) C(21) 119.2(5) . 1_555 1_555 yes P(2) C(20) C(25) 121.3(5) . 1_555 1_555 yes C(21) C(20) C(25) 119.4(6) . 1_555 1_555 yes C(20) C(21) C(22) 120.4(8) . 1_555 1_555 yes C(21) C(22) C(23) 119.9(8) . 1_555 1_555 yes C(22) C(23) C(24) 121.6(7) . 1_555 1_555 yes C(23) C(24) C(25) 119.1(8) . 1_555 1_555 yes C(20) C(25) C(24) 119.3(8) . 1_555 1_555 yes P(3) C(26) C(27) 124.4(5) . 1_555 1_555 yes P(3) C(26) C(31) 116.6(5) . 1_555 1_555 yes C(27) C(26) C(31) 118.9(6) . 1_555 1_555 yes C(26) C(27) C(28) 120.8(7) . 1_555 1_555 yes C(27) C(28) C(29) 121.5(7) . 1_555 1_555 yes C(28) C(29) C(30) 118.4(8) . 1_555 1_555 yes C(29) C(30) C(31) 121.1(9) . 1_555 1_555 yes C(26) C(31) C(30) 119.1(8) . 1_555 1_555 yes P(3) C(32) C(33) 120.4(5) . 1_555 1_555 yes P(3) C(32) C(37) 120.3(5) . 1_555 1_555 yes C(33) C(32) C(37) 119.2(6) . 1_555 1_555 yes C(32) C(33) C(34) 119.1(6) . 1_555 1_555 yes C(33) C(34) C(35) 121.0(7) . 1_555 1_555 yes C(34) C(35) C(36) 120.4(7) . 1_555 1_555 yes C(35) C(36) C(37) 119.7(7) . 1_555 1_555 yes C(32) C(37) C(36) 120.6(7) . 1_555 1_555 yes P(3) C(38) P(4) 112.4(3) . 1_555 1_555 yes P(4) C(39) C(40) 118.8(5) . 1_555 1_555 yes P(4) C(39) C(44) 121.4(5) . 1_555 1_555 yes C(40) C(39) C(44) 119.6(6) . 1_555 1_555 yes C(39) C(40) C(41) 121.8(8) . 1_555 1_555 yes C(40) C(41) C(42) 119.9(9) . 1_555 1_555 yes C(41) C(42) C(43) 120.9(8) . 1_555 1_555 yes C(42) C(43) C(44) 119.0(9) . 1_555 1_555 yes C(39) C(44) C(43) 118.8(8) . 1_555 1_555 yes P(4) C(45) C(46) 123.7(5) . 1_555 1_555 yes P(4) C(45) C(50) 116.4(5) . 1_555 1_555 yes C(46) C(45) C(50) 119.8(6) . 1_555 1_555 yes C(45) C(46) C(47) 119.0(7) . 1_555 1_555 yes C(46) C(47) C(48) 121.0(8) . 1_555 1_555 yes C(47) C(48) C(49) 119.9(7) . 1_555 1_555 yes C(48) C(49) C(50) 120.8(7) . 1_555 1_555 yes C(45) C(50) C(49) 119.4(7) . 1_555 1_555 yes P(5) C(51) C(52) 117.4(5) . 1_555 1_555 yes P(5) C(51) C(56) 123.6(5) . 1_555 1_555 yes C(52) C(51) C(56) 118.8(6) . 1_555 1_555 yes C(51) C(52) C(53) 121.2(6) . 1_555 1_555 yes C(52) C(53) C(54) 120.7(7) . 1_555 1_555 yes C(53) C(54) C(55) 119.1(6) . 1_555 1_555 yes C(54) C(55) C(56) 119.4(6) . 1_555 1_555 yes C(51) C(56) C(55) 120.8(6) . 1_555 1_555 yes P(5) C(57) C(58) 118.8(5) . 1_555 1_555 yes P(5) C(57) C(62) 121.9(5) . 1_555 1_555 yes C(58) C(57) C(62) 119.2(6) . 1_555 1_555 yes C(57) C(58) C(59) 121.1(8) . 1_555 1_555 yes C(58) C(59) C(60) 118.8(8) . 1_555 1_555 yes C(59) C(60) C(61) 120.4(8) . 1_555 1_555 yes C(60) C(61) C(62) 121.1(8) . 1_555 1_555 yes C(57) C(62) C(61) 119.3(7) . 1_555 1_555 yes P(5) C(63) P(6) 110.7(3) . 1_555 1_555 yes P(6) C(64) C(65) 119.5(5) . 1_555 1_555 yes P(6) C(64) C(69) 122.1(5) . 1_555 1_555 yes C(65) C(64) C(69) 118.3(6) . 1_555 1_555 yes C(64) C(65) C(66) 122.0(6) . 1_555 1_555 yes C(65) C(66) C(67) 117.6(6) . 1_555 1_555 yes C(66) C(67) C(68) 120.3(7) . 1_555 1_555 yes C(67) C(68) C(69) 121.2(7) . 1_555 1_555 yes C(64) C(69) C(68) 120.6(6) . 1_555 1_555 yes P(6) C(70) C(71) 121.2(5) . 1_555 1_555 yes P(6) C(70) C(75) 119.8(5) . 1_555 1_555 yes C(71) C(70) C(75) 118.8(6) . 1_555 1_555 yes C(70) C(71) C(72) 121.5(7) . 1_555 1_555 yes C(71) C(72) C(73) 118.1(8) . 1_555 1_555 yes C(72) C(73) C(74) 123.8(7) . 1_555 1_555 yes C(73) C(74) C(75) 118.0(7) . 1_555 1_555 yes C(70) C(75) C(74) 119.6(7) . 1_555 1_555 yes Cl(1) C(76) Cl(2) 113(1) . 1_555 1_555 yes C(1) C(2) H(1) 119.9 . 1_555 1_555 no C(3) C(2) H(1) 119.8 . 1_555 1_555 no C(2) C(3) H(2) 120.3 . 1_555 1_555 no C(4) C(3) H(2) 120.3 . 1_555 1_555 no C(3) C(4) H(3) 120.0 . 1_555 1_555 no C(5) C(4) H(3) 119.9 . 1_555 1_555 no C(4) C(5) H(4) 120.0 . 1_555 1_555 no C(6) C(5) H(4) 120.0 . 1_555 1_555 no C(1) C(6) H(5) 119.6 . 1_555 1_555 no C(5) C(6) H(5) 119.8 . 1_555 1_555 no C(7) C(8) H(6) 120.1 . 1_555 1_555 no C(9) C(8) H(6) 120.1 . 1_555 1_555 no C(8) C(9) H(7) 120.0 . 1_555 1_555 no C(10) C(9) H(7) 120.0 . 1_555 1_555 no C(9) C(10) H(8) 119.4 . 1_555 1_555 no C(11) C(10) H(8) 119.4 . 1_555 1_555 no C(10) C(11) H(9) 120.0 . 1_555 1_555 no C(12) C(11) H(9) 120.0 . 1_555 1_555 no C(7) C(12) H(10) 120.4 . 1_555 1_555 no C(11) C(12) H(80) 120.4 . 1_555 1_555 no P(1) C(13) H(11) 107.7 . 1_555 1_555 no P(1) C(13) H(12) 107.7 . 1_555 1_555 no P(2) C(13) H(11) 107.7 . 1_555 1_555 no P(2) C(13) H(12) 107.7 . 1_555 1_555 no H(11) C(13) H(12) 109.5 . 1_555 1_555 no C(14) C(15) H(13) 119.5 . 1_555 1_555 no C(16) C(15) H(13) 119.5 . 1_555 1_555 no C(15) C(16) H(14) 119.5 . 1_555 1_555 no C(17) C(16) H(14) 119.5 . 1_555 1_555 no C(16) C(17) H(15) 120.1 . 1_555 1_555 no C(18) C(17) H(15) 120.1 . 1_555 1_555 no C(17) C(18) H(16) 119.7 . 1_555 1_555 no C(19) C(18) H(16) 119.7 . 1_555 1_555 no C(14) C(19) H(17) 121.0 . 1_555 1_555 no C(18) C(19) H(17) 121.0 . 1_555 1_555 no C(22) C(21) H(18) 119.8 . 1_555 1_555 no C(21) C(22) H(19) 119.5 . 1_555 1_555 no C(23) C(22) H(19) 120.0 . 1_555 1_555 no C(22) C(23) H(20) 119.2 . 1_555 1_555 no C(24) C(23) H(20) 120.4 . 1_555 1_555 no C(25) C(24) H(21) 120.4 . 1_555 1_555 no C(20) C(25) H(22) 120.3 . 1_555 1_555 no C(24) C(25) H(22) 120.3 . 1_555 1_555 no C(26) C(27) H(23) 119.6 . 1_555 1_555 no C(28) C(27) H(23) 119.6 . 1_555 1_555 no C(27) C(28) H(24) 119.3 . 1_555 1_555 no C(29) C(28) H(24) 119.2 . 1_555 1_555 no C(28) C(29) H(25) 119.7 . 1_555 1_555 no C(30) C(29) H(25) 120.8 . 1_555 1_555 no C(29) C(30) H(26) 119.4 . 1_555 1_555 no C(31) C(30) H(26) 119.4 . 1_555 1_555 no C(26) C(31) H(27) 120.4 . 1_555 1_555 no C(30) C(31) H(37) 120.4 . 1_555 1_555 no C(32) C(33) H(28) 120.5 . 1_555 1_555 no C(34) C(33) H(28) 120.5 . 1_555 1_555 no C(33) C(34) H(29) 119.5 . 1_555 1_555 no C(35) C(34) H(29) 119.5 . 1_555 1_555 no C(34) C(35) H(30) 119.8 . 1_555 1_555 no C(36) C(35) H(30) 119.8 . 1_555 1_555 no C(35) C(36) H(31) 120.1 . 1_555 1_555 no C(37) C(36) H(31) 120.1 . 1_555 1_555 no C(32) C(37) H(32) 119.7 . 1_555 1_555 no C(36) C(37) H(32) 119.7 . 1_555 1_555 no P(3) C(38) H(33) 108.7 . 1_555 1_555 no P(3) C(38) H(34) 108.7 . 1_555 1_555 no P(4) C(38) H(33) 108.7 . 1_555 1_555 no P(4) C(38) H(34) 108.7 . 1_555 1_555 no H(33) C(38) H(34) 109.5 . 1_555 1_555 no C(39) C(40) H(35) 119.1 . 1_555 1_555 no C(41) C(40) H(35) 119.1 . 1_555 1_555 no C(40) C(41) H(36) 120.1 . 1_555 1_555 no C(42) C(41) H(36) 120.0 . 1_555 1_555 no C(41) C(42) H(37) 119.6 . 1_555 1_555 no C(43) C(42) H(37) 119.5 . 1_555 1_555 no C(42) C(43) H(38) 120.5 . 1_555 1_555 no C(44) C(43) H(38) 120.5 . 1_555 1_555 no C(39) C(44) H(39) 120.6 . 1_555 1_555 no C(43) C(44) H(39) 120.6 . 1_555 1_555 no C(45) C(46) H(40) 120.5 . 1_555 1_555 no C(47) C(46) H(40) 120.5 . 1_555 1_555 no C(46) C(47) H(41) 119.5 . 1_555 1_555 no C(48) C(47) H(41) 119.5 . 1_555 1_555 no C(47) C(48) H(42) 120.1 . 1_555 1_555 no C(49) C(48) H(42) 120.1 . 1_555 1_555 no C(48) C(49) H(43) 119.6 . 1_555 1_555 no C(50) C(49) H(43) 119.6 . 1_555 1_555 no C(45) C(50) H(44) 120.3 . 1_555 1_555 no C(49) C(50) H(44) 120.3 . 1_555 1_555 no C(51) C(52) H(45) 119.4 . 1_555 1_555 no C(53) C(52) H(45) 119.4 . 1_555 1_555 no C(52) C(53) H(46) 119.6 . 1_555 1_555 no C(54) C(53) H(46) 119.6 . 1_555 1_555 no C(53) C(54) H(47) 120.4 . 1_555 1_555 no C(55) C(54) H(47) 120.5 . 1_555 1_555 no C(54) C(55) H(48) 120.3 . 1_555 1_555 no C(56) C(55) H(48) 120.3 . 1_555 1_555 no C(51) C(56) H(49) 119.6 . 1_555 1_555 no C(55) C(56) H(49) 119.6 . 1_555 1_555 no C(57) C(58) H(50) 119.4 . 1_555 1_555 no C(59) C(58) H(50) 119.5 . 1_555 1_555 no C(58) C(59) H(51) 120.6 . 1_555 1_555 no C(60) C(59) H(51) 120.6 . 1_555 1_555 no C(59) C(60) H(52) 119.8 . 1_555 1_555 no C(61) C(60) H(52) 119.8 . 1_555 1_555 no C(60) C(61) H(53) 119.5 . 1_555 1_555 no C(62) C(61) H(53) 119.4 . 1_555 1_555 no C(57) C(62) H(54) 120.3 . 1_555 1_555 no C(61) C(62) H(54) 120.4 . 1_555 1_555 no P(5) C(63) H(55) 109.2 . 1_555 1_555 no P(5) C(63) H(56) 109.2 . 1_555 1_555 no P(6) C(63) H(55) 109.2 . 1_555 1_555 no P(6) C(63) H(56) 109.2 . 1_555 1_555 no H(55) C(63) H(56) 109.5 . 1_555 1_555 no C(64) C(65) H(57) 119.0 . 1_555 1_555 no C(66) C(65) H(57) 119.0 . 1_555 1_555 no C(65) C(66) H(58) 121.2 . 1_555 1_555 no C(67) C(66) H(29) 121.2 . 1_555 1_555 no C(66) C(67) H(59) 119.8 . 1_555 1_555 no C(68) C(67) H(59) 119.9 . 1_555 1_555 no C(67) C(68) H(60) 119.4 . 1_555 1_555 no C(69) C(68) H(60) 119.4 . 1_555 1_555 no C(64) C(69) H(61) 119.7 . 1_555 1_555 no C(68) C(69) H(61) 119.7 . 1_555 1_555 no C(70) C(71) H(62) 119.3 . 1_555 1_555 no C(72) C(71) H(62) 119.3 . 1_555 1_555 no C(71) C(72) H(63) 121.0 . 1_555 1_555 no C(73) C(72) H(63) 121.0 . 1_555 1_555 no C(72) C(73) H(64) 118.1 . 1_555 1_555 no C(74) C(73) H(64) 118.1 . 1_555 1_555 no C(73) C(74) H(65) 121.0 . 1_555 1_555 no C(75) C(74) H(65) 121.0 . 1_555 1_555 no C(70) C(75) H(66) 120.2 . 1_555 1_555 no C(74) C(75) H(66) 120.2 . 1_555 1_555 no Cl(1) C(76) H(67) 108.4 . 1_555 1_555 no Cl(1) C(76) H(68) 108.4 . 1_555 1_555 no Cl(2) C(76) H(67) 108.5 . 1_555 1_555 no Cl(2) C(76) H(68) 108.5 . 1_555 1_555 no H(67) C(76) H(68) 109.4 . 1_555 1_555 no data_[WS4Ag3(dppm)4](PF6).2C6H6 _journal_coden_Cambridge 182 _audit_creation_date 'Fri Feb 2 17:30:41 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 ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' Jian-Ping Lang' _publ_contact_author_address ; Department 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_author_fax ' ? ' _publ_contact_author_phone ' 86-512-511-2707 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' Chem. Commun. ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; Unique formation of two different W/Ag/S clusters from the same components via low heating temperature solid state reaction and solution reaction and their third-order nonlinear optical properties in solution ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Chen, Jin-Xiang' 'Ji, Shun-Jin' 'Lang, Jian-Ping' 'Liu, Qaun' 'Sun, Zhen-Rong' 'Tatsumi, Kazuyuki' 'Xu, Qing-Feng' 'Yu, Hong' _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. ; _database_code_CSD 169234 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Feb 6 11:03:39 2001' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'D*TREK' _computing_cell_refinement 'D*TREK' _computing_data_reduction 'teXsan ' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan ' _computing_publication_material 'teXsan ' _computing_molecular_graphics 'teXsan ' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C116 H110 Ag3 F6 O P9 S4 W ' _chemical_formula_moiety 'C116 H110 Ag3 F6 O P9 S4 W ' _chemical_formula_weight 2548.59 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.699(1) _cell_length_b 21.258(2) _cell_length_c 21.340(2) _cell_angle_alpha 82.731(4) _cell_angle_beta 76.2750(6) _cell_angle_gamma 86.250(1) _cell_volume 5547.8(8) _cell_formula_units_Z 2 _cell_measurement_temperature 193.2 _cell_measurement_reflns_used 107 _cell_measurement_theta_min 1.940 _cell_measurement_theta_max 27.50 #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.526 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2564.00 _exptl_crystal_density_diffrn 1.526 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2564.00 _exptl_absorpt_coefficient_mu 1.818 _exptl_absorpt_correction_type none _exptl_absorpt_process_details '(4th3D + 4th2D; D*TREK, 1998)' _exptl_absorpt_correction_T_min 0.740 _exptl_absorpt_correction_T_max 1.013 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku MSC/ADSC QUANTUM 1 CCD Area Detector' _diffrn_measurement_method \w _diffrn_reflns_number 24943 _reflns_number_total 24049 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.039 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.97 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.97 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.97 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_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) ; 'W' 'W' -0.849 6.872 ;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) ; 'Ag' 'Ag' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;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) ; #------------------------------------------------------------------------------ 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 W W 0.09547(2) 0.17054(1) 0.27820(1) 0.01999(7) Uani 1.00 d . . . Ag(1) Ag 0.33965(4) 0.15906(2) 0.21035(3) 0.0252(1) Uani 1.00 d . . . Ag(2) Ag 0.10210(4) 0.03755(2) 0.23463(3) 0.0264(1) Uani 1.00 d . . . Ag(3) Ag 0.16942(4) 0.30252(2) 0.29134(3) 0.0288(1) Uani 1.00 d . . . S(1) S 0.2098(1) 0.09253(7) 0.30455(8) 0.0248(4) Uani 1.00 d . . . S(2) S -0.0415(1) 0.13252(8) 0.25135(9) 0.0292(5) Uani 1.00 d . . . S(3) S 0.0295(2) 0.22132(8) 0.36300(9) 0.0324(5) Uani 1.00 d . . . S(4) S 0.1792(1) 0.23593(7) 0.19375(8) 0.0231(4) Uani 1.00 d . . . P(1) P 0.4151(1) 0.09634(7) 0.11687(8) 0.0200(4) Uani 1.00 d . . . P(2) P 0.1963(1) 0.03718(7) 0.11920(8) 0.0203(4) Uani 1.00 d . . . P(3) P 0.0357(1) -0.06225(8) 0.29958(9) 0.0243(5) Uani 1.00 d . . . P(4) P 0.2816(2) -0.10852(10) 0.2735(1) 0.0352(6) Uani 1.00 d . . . P(5) P 0.4893(1) 0.21558(8) 0.23441(9) 0.0244(5) Uani 1.00 d . . . P(6) P 0.3431(1) 0.30947(8) 0.32345(9) 0.0256(5) Uani 1.00 d . . . P(7) P 0.0830(1) 0.40682(8) 0.26491(9) 0.0249(5) Uani 1.00 d . . . P(8) P 0.2828(2) 0.42194(10) 0.1527(1) 0.0376(6) Uani 1.00 d . . . P(9) P 0.9263(2) 0.33524(10) 0.8460(1) 0.0501(7) Uani 1.00 d . . . F(1) F 0.8637(5) 0.3718(3) 0.7942(3) 0.081(2) Uiso 1.00 d . . . F(2) F 1.0314(7) 0.3325(4) 0.7902(4) 0.130(3) Uiso 1.00 d . . . F(3) F 0.9833(5) 0.2990(3) 0.8988(3) 0.084(2) Uiso 1.00 d . . . F(4) F 0.8199(8) 0.3356(5) 0.8968(5) 0.146(3) Uiso 1.00 d . . . F(5) F 0.9616(6) 0.3997(4) 0.8584(4) 0.108(2) Uiso 1.00 d . . . F(6) F 0.9002(7) 0.2703(4) 0.8251(4) 0.123(3) Uiso 1.00 d . . . O(1) O 0.327(1) 0.3894(6) 0.7097(8) 0.151(4) Uiso 1.00 d . . . C(1) C 0.5479(5) 0.0576(3) 0.1220(3) 0.025(2) Uani 1.00 d . . . C(2) C 0.6433(6) 0.0843(3) 0.0901(4) 0.032(2) Uani 1.00 d . . . C(3) C 0.7427(7) 0.0580(4) 0.0996(4) 0.047(3) Uani 1.00 d . . . C(4) C 0.7453(7) 0.0023(4) 0.1409(4) 0.045(3) Uani 1.00 d . . . C(5) C 0.6467(7) -0.0236(4) 0.1740(4) 0.045(2) Uani 1.00 d . . . C(6) C 0.5514(6) 0.0028(4) 0.1639(4) 0.038(2) Uani 1.00 d . . . C(7) C 0.4405(5) 0.1440(3) 0.0378(3) 0.023(2) Uani 1.00 d . . . C(8) C 0.3987(6) 0.2064(3) 0.0346(4) 0.034(2) Uani 1.00 d . . . C(9) C 0.4138(7) 0.2434(4) -0.0253(4) 0.045(2) Uani 1.00 d . . . C(10) C 0.4690(7) 0.2191(4) -0.0810(4) 0.047(3) Uani 1.00 d . . . C(11) C 0.5073(6) 0.1575(4) -0.0780(4) 0.044(2) Uani 1.00 d . . . C(12) C 0.4942(6) 0.1204(3) -0.0194(4) 0.033(2) Uani 1.00 d . . . C(13) C 0.3444(5) 0.0271(3) 0.1053(3) 0.023(2) Uani 1.00 d . . . C(14) C 0.1760(5) 0.1000(3) 0.0556(3) 0.021(2) Uani 1.00 d . . . C(15) C 0.1085(5) 0.1522(3) 0.0739(3) 0.023(2) Uani 1.00 d . . . C(16) C 0.0977(6) 0.2025(3) 0.0259(4) 0.030(2) Uani 1.00 d . . . C(17) C 0.1530(6) 0.2003(3) -0.0371(4) 0.032(2) Uani 1.00 d . . . C(18) C 0.2212(6) 0.1476(3) -0.0548(3) 0.028(2) Uani 1.00 d . . . C(19) C 0.2313(5) 0.0977(3) -0.0085(3) 0.027(2) Uani 1.00 d . . . C(20) C 0.1613(5) -0.0345(3) 0.0912(3) 0.021(2) Uani 1.00 d . . . C(21) C 0.0696(6) -0.0343(3) 0.0664(3) 0.029(2) Uani 1.00 d . . . C(22) C 0.0369(6) -0.0892(3) 0.0496(4) 0.035(2) Uani 1.00 d . . . C(23) C 0.0961(6) -0.1453(3) 0.0563(4) 0.031(2) Uani 1.00 d . . . C(24) C 0.1894(6) -0.1461(3) 0.0791(4) 0.033(2) Uani 1.00 d . . . C(25) C 0.2211(5) -0.0911(3) 0.0968(4) 0.028(2) Uani 1.00 d . . . C(26) C -0.0148(5) -0.0559(3) 0.3854(3) 0.026(2) Uani 1.00 d . . . C(27) C -0.0563(6) 0.0036(3) 0.4026(4) 0.032(2) Uani 1.00 d . . . C(28) C -0.1111(6) 0.0108(4) 0.4658(4) 0.043(2) Uani 1.00 d . . . C(29) C -0.1236(7) -0.0399(5) 0.5127(4) 0.050(3) Uani 1.00 d . . . C(30) C -0.0809(8) -0.0995(5) 0.4961(4) 0.059(3) Uani 1.00 d . . . C(31) C -0.0267(7) -0.1068(4) 0.4328(4) 0.046(2) Uani 1.00 d . . . C(32) C -0.0756(5) -0.1009(3) 0.2808(3) 0.025(2) Uani 1.00 d . . . C(33) C -0.0585(6) -0.1303(4) 0.2249(4) 0.036(2) Uani 1.00 d . . . C(34) C -0.1386(7) -0.1643(4) 0.2124(4) 0.042(2) Uani 1.00 d . . . C(35) C -0.2408(8) -0.1670(4) 0.2541(5) 0.052(3) Uani 1.00 d . . . C(36) C -0.2595(6) -0.1355(4) 0.3082(4) 0.043(2) Uani 1.00 d . . . C(37) C -0.1801(6) -0.1033(4) 0.3222(4) 0.040(2) Uani 1.00 d . . . C(38) C 0.1378(6) -0.1285(3) 0.2928(4) 0.032(2) Uani 1.00 d . . . C(39) C 0.3084(6) -0.0943(3) 0.3501(4) 0.034(2) Uani 1.00 d . . . C(40) C 0.3649(6) -0.0402(4) 0.3515(4) 0.038(2) Uani 1.00 d . . . C(41) C 0.3951(8) -0.0301(5) 0.4079(5) 0.058(3) Uani 1.00 d . . . C(42) C 0.3722(8) -0.0720(5) 0.4627(5) 0.057(3) Uani 1.00 d . . . C(43) C 0.3129(9) -0.1252(5) 0.4622(5) 0.070(3) Uani 1.00 d . . . C(44) C 0.2813(7) -0.1356(4) 0.4075(4) 0.046(3) Uani 1.00 d . . . C(45) C 0.3416(6) -0.1887(4) 0.2663(4) 0.034(2) Uani 1.00 d . . . C(46) C 0.4377(8) -0.2053(5) 0.2893(5) 0.063(3) Uani 1.00 d . . . C(47) C 0.4849(8) -0.2664(5) 0.2844(6) 0.069(3) Uani 1.00 d . . . C(48) C 0.4388(8) -0.3105(4) 0.2576(5) 0.059(3) Uani 1.00 d . . . C(49) C 0.3441(8) -0.2930(4) 0.2340(5) 0.061(3) Uani 1.00 d . . . C(50) C 0.3000(6) -0.2331(4) 0.2381(4) 0.042(2) Uani 1.00 d . . . C(51) C 0.5640(5) 0.1694(3) 0.2885(3) 0.027(2) Uani 1.00 d . . . C(52) C 0.5632(7) 0.1037(4) 0.2894(4) 0.044(2) Uani 1.00 d . . . C(53) C 0.6326(9) 0.0645(4) 0.3218(5) 0.063(3) Uani 1.00 d . . . C(54) C 0.6960(7) 0.0916(5) 0.3553(5) 0.055(3) Uani 1.00 d . . . C(55) C 0.6968(7) 0.1550(5) 0.3533(4) 0.054(3) Uani 1.00 d . . . C(56) C 0.6281(6) 0.1957(4) 0.3217(4) 0.040(2) Uani 1.00 d . . . C(57) C 0.5972(6) 0.2347(3) 0.1608(3) 0.028(2) Uani 1.00 d . . . C(58) C 0.5704(6) 0.2730(4) 0.1096(4) 0.039(2) Uani 1.00 d . . . C(59) C 0.6484(9) 0.2901(4) 0.0533(4) 0.056(3) Uani 1.00 d . . . C(60) C 0.7516(8) 0.2655(4) 0.0472(4) 0.052(3) Uani 1.00 d . . . C(61) C 0.7791(7) 0.2263(4) 0.0969(5) 0.051(3) Uani 1.00 d . . . C(62) C 0.7031(6) 0.2101(4) 0.1541(4) 0.038(2) Uani 1.00 d . . . C(63) C 0.4650(6) 0.2958(3) 0.2603(3) 0.028(2) Uani 1.00 d . . . C(64) C 0.3693(6) 0.2614(3) 0.3957(3) 0.031(2) Uani 1.00 d . . . C(65) C 0.3287(6) 0.2012(3) 0.4100(4) 0.038(2) Uani 1.00 d . . . C(66) C 0.3517(7) 0.1601(4) 0.4615(4) 0.048(3) Uani 1.00 d . . . C(67) C 0.4129(7) 0.1807(5) 0.4993(4) 0.050(3) Uani 1.00 d . . . C(68) C 0.4544(8) 0.2392(5) 0.4853(4) 0.057(3) Uani 1.00 d . . . C(69) C 0.4327(7) 0.2816(4) 0.4341(4) 0.043(2) Uani 1.00 d . . . C(70) C 0.3568(6) 0.3917(3) 0.3360(4) 0.031(2) Uani 1.00 d . . . C(71) C 0.2839(9) 0.4166(4) 0.3847(5) 0.070(3) Uani 1.00 d . . . C(72) C 0.280(1) 0.4807(5) 0.3942(6) 0.085(4) Uani 1.00 d . . . C(73) C 0.3532(10) 0.5194(4) 0.3527(6) 0.075(4) Uani 1.00 d . . . C(74) C 0.4266(8) 0.4962(4) 0.3036(5) 0.064(3) Uani 1.00 d . . . C(75) C 0.4274(7) 0.4323(4) 0.2939(5) 0.050(3) Uani 1.00 d . . . C(76) C 0.0206(6) 0.4515(3) 0.3322(3) 0.027(2) Uani 1.00 d . . . C(77) C 0.0164(8) 0.5170(4) 0.3276(4) 0.050(2) Uani 1.00 d . . . C(78) C -0.0307(8) 0.5476(4) 0.3815(5) 0.057(3) Uani 1.00 d . . . C(79) C -0.0762(8) 0.5147(4) 0.4390(4) 0.055(3) Uani 1.00 d . . . C(80) C -0.0732(9) 0.4492(4) 0.4447(4) 0.060(3) Uani 1.00 d . . . C(81) C -0.0247(7) 0.4183(3) 0.3919(4) 0.042(2) Uani 1.00 d . . . C(82) C -0.0247(6) 0.4049(3) 0.2218(4) 0.034(2) Uani 1.00 d . . . C(83) C -0.0750(8) 0.4586(4) 0.1962(5) 0.058(3) Uani 1.00 d . . . C(84) C -0.1609(9) 0.4533(6) 0.1674(6) 0.077(4) Uani 1.00 d . . . C(85) C -0.1989(10) 0.3959(6) 0.1655(6) 0.078(4) Uani 1.00 d . . . C(86) C -0.1500(10) 0.3427(6) 0.1909(8) 0.096(5) Uani 1.00 d . . . C(87) C -0.0648(9) 0.3469(4) 0.2189(6) 0.067(4) Uani 1.00 d . . . C(88) C 0.1843(6) 0.4609(3) 0.2141(3) 0.029(2) Uani 1.00 d . . . C(89) C 0.3895(6) 0.4802(4) 0.1247(4) 0.036(2) Uani 1.00 d . . . C(90) C 0.3764(7) 0.5434(4) 0.1289(5) 0.053(3) Uani 1.00 d . . . C(91) C 0.4624(8) 0.5848(5) 0.1052(5) 0.064(3) Uani 1.00 d . . . C(92) C 0.5633(8) 0.5596(6) 0.0773(5) 0.069(4) Uani 1.00 d . . . C(93) C 0.5777(8) 0.4965(6) 0.0730(6) 0.086(4) Uani 1.00 d . . . C(94) C 0.4905(7) 0.4567(4) 0.0953(5) 0.058(3) Uani 1.00 d . . . C(95) C 0.2173(6) 0.4261(3) 0.0854(4) 0.036(2) Uani 1.00 d . . . C(96) C 0.1822(6) 0.4832(3) 0.0562(4) 0.038(2) Uani 1.00 d . . . C(97) C 0.1318(7) 0.4851(4) 0.0042(4) 0.049(3) Uani 1.00 d . . . C(98) C 0.1201(7) 0.4297(5) -0.0186(5) 0.054(3) Uani 1.00 d . . . C(99) C 0.1540(9) 0.3741(5) 0.0087(5) 0.063(3) Uani 1.00 d . . . C(100) C 0.2030(7) 0.3703(4) 0.0606(4) 0.046(2) Uani 1.00 d . . . C(101) C -0.0925(9) 0.2928(4) 0.5985(6) 0.066(4) Uani 1.00 d . . . C(102) C -0.036(1) 0.2896(5) 0.5365(6) 0.075(4) Uani 1.00 d . . . C(103) C 0.073(1) 0.2783(5) 0.5216(6) 0.069(4) Uani 1.00 d . . . C(104) C 0.1258(9) 0.2686(5) 0.5698(7) 0.073(4) Uani 1.00 d . . . C(105) C 0.076(1) 0.2717(4) 0.6332(6) 0.065(4) Uani 1.00 d . . . C(106) C -0.038(1) 0.2842(4) 0.6466(5) 0.079(4) Uani 1.00 d . . . C(107) C 0.672(2) 0.344(1) 0.492(1) 0.177(8) Uiso 1.00 d . . . C(108) C 0.615(2) 0.405(1) 0.467(1) 0.161(7) Uiso 1.00 d . . . C(109) C 0.637(2) 0.417(1) 0.402(1) 0.164(8) Uiso 1.00 d . . . C(110) C 0.702(2) 0.3818(10) 0.3609(10) 0.144(6) Uiso 1.00 d . . . C(111) C 0.750(1) 0.3263(8) 0.3875(9) 0.113(5) Uiso 1.00 d . . . C(112) C 0.734(1) 0.3122(8) 0.4454(9) 0.117(5) Uiso 1.00 d . . . C(113) C 0.286(1) 0.3951(9) 0.7737(10) 0.132(6) Uiso 1.00 d . . . C(114) C 0.276(2) 0.3469(10) 0.821(1) 0.155(7) Uiso 1.00 d . . . C(115) C 0.316(2) 0.403(1) 0.651(2) 0.191(10) Uiso 1.00 d . . . C(116) C 0.339(2) 0.3844(9) 0.601(1) 0.139(6) Uiso 1.00 d . . . H(1) H 0.6421 0.1225 0.0600 0.0387 Uiso 1.00 calc . . . H(2) H 0.8096 0.0786 0.0775 0.0568 Uiso 1.00 calc . . . H(3) H 0.8136 -0.0180 0.1466 0.0544 Uiso 1.00 calc . . . H(4) H 0.6465 -0.0613 0.2048 0.0537 Uiso 1.00 calc . . . H(5) H 0.4842 -0.0171 0.1865 0.0450 Uiso 1.00 calc . . . H(6) H 0.3595 0.2239 0.0738 0.0409 Uiso 1.00 calc . . . H(7) H 0.3849 0.2868 -0.0278 0.0534 Uiso 1.00 calc . . . H(8) H 0.4809 0.2456 -0.1224 0.0565 Uiso 1.00 calc . . . H(9) H 0.5439 0.1398 -0.1176 0.0527 Uiso 1.00 calc . . . H(10) H 0.5230 0.0770 -0.0180 0.0396 Uiso 1.00 calc . . . H(11) H 0.3724 0.0176 0.0610 0.0280 Uiso 1.00 calc . . . H(12) H 0.3608 -0.0085 0.1351 0.0280 Uiso 1.00 calc . . . H(13) H 0.0698 0.1539 0.1188 0.0280 Uiso 1.00 calc . . . H(14) H 0.0506 0.2390 0.0376 0.0355 Uiso 1.00 calc . . . H(15) H 0.1452 0.2353 -0.0698 0.0390 Uiso 1.00 calc . . . H(16) H 0.2610 0.1464 -0.0995 0.0332 Uiso 1.00 calc . . . H(17) H 0.2773 0.0609 -0.0207 0.0321 Uiso 1.00 calc . . . H(18) H 0.0279 0.0050 0.0608 0.0349 Uiso 1.00 calc . . . H(19) H -0.0280 -0.0883 0.0329 0.0420 Uiso 1.00 calc . . . H(20) H 0.0724 -0.1841 0.0451 0.0366 Uiso 1.00 calc . . . H(21) H 0.2327 -0.1852 0.0827 0.0395 Uiso 1.00 calc . . . H(22) H 0.2861 -0.0922 0.1134 0.0331 Uiso 1.00 calc . . . H(23) H -0.0466 0.0402 0.3700 0.0385 Uiso 1.00 calc . . . H(24) H -0.1409 0.0522 0.4768 0.0514 Uiso 1.00 calc . . . H(25) H -0.1616 -0.0347 0.5570 0.0603 Uiso 1.00 calc . . . H(26) H -0.0892 -0.1359 0.5290 0.0712 Uiso 1.00 calc . . . H(27) H 0.0031 -0.1482 0.4218 0.0548 Uiso 1.00 calc . . . H(28) H 0.0110 -0.1268 0.1939 0.0429 Uiso 1.00 calc . . . H(29) H -0.1234 -0.1867 0.1741 0.0499 Uiso 1.00 calc . . . H(30) H -0.2975 -0.1905 0.2452 0.0619 Uiso 1.00 calc . . . H(31) H -0.3311 -0.1362 0.3372 0.0516 Uiso 1.00 calc . . . H(32) H -0.1957 -0.0818 0.3611 0.0485 Uiso 1.00 calc . . . H(33) H 0.1234 -0.1553 0.3340 0.0379 Uiso 1.00 calc . . . H(34) H 0.1275 -0.1523 0.2590 0.0379 Uiso 1.00 calc . . . H(35) H 0.3830 -0.0098 0.3130 0.0455 Uiso 1.00 calc . . . H(36) H 0.4334 0.0078 0.4082 0.0692 Uiso 1.00 calc . . . H(37) H 0.3963 -0.0651 0.5011 0.0685 Uiso 1.00 calc . . . H(38) H 0.2941 -0.1550 0.5011 0.0837 Uiso 1.00 calc . . . H(39) H 0.2393 -0.1724 0.4085 0.0546 Uiso 1.00 calc . . . H(40) H 0.4699 -0.1745 0.3083 0.0758 Uiso 1.00 calc . . . H(41) H 0.5503 -0.2779 0.2999 0.0826 Uiso 1.00 calc . . . H(42) H 0.4709 -0.3530 0.2548 0.0710 Uiso 1.00 calc . . . H(43) H 0.3110 -0.3235 0.2152 0.0732 Uiso 1.00 calc . . . H(44) H 0.2369 -0.2213 0.2204 0.0503 Uiso 1.00 calc . . . H(45) H 0.5155 0.0851 0.2680 0.0532 Uiso 1.00 calc . . . H(46) H 0.6359 0.0190 0.3207 0.0753 Uiso 1.00 calc . . . H(47) H 0.7399 0.0647 0.3801 0.0658 Uiso 1.00 calc . . . H(48) H 0.7457 0.1733 0.3741 0.0651 Uiso 1.00 calc . . . H(49) H 0.6259 0.2412 0.3233 0.0479 Uiso 1.00 calc . . . H(50) H 0.4959 0.2883 0.1128 0.0470 Uiso 1.00 calc . . . H(51) H 0.6295 0.3193 0.0185 0.0669 Uiso 1.00 calc . . . H(52) H 0.8057 0.2759 0.0073 0.0623 Uiso 1.00 calc . . . H(53) H 0.8530 0.2095 0.0922 0.0611 Uiso 1.00 calc . . . H(54) H 0.7235 0.1820 0.1891 0.0460 Uiso 1.00 calc . . . H(55) H 0.5269 0.3052 0.2763 0.0333 Uiso 1.00 calc . . . H(56) H 0.4607 0.3252 0.2223 0.0333 Uiso 1.00 calc . . . H(57) H 0.2835 0.1875 0.3839 0.0461 Uiso 1.00 calc . . . H(58) H 0.3250 0.1174 0.4705 0.0570 Uiso 1.00 calc . . . H(59) H 0.4265 0.1531 0.5366 0.0597 Uiso 1.00 calc . . . H(60) H 0.5003 0.2519 0.5115 0.0679 Uiso 1.00 calc . . . H(61) H 0.4609 0.3239 0.4253 0.0516 Uiso 1.00 calc . . . H(62) H 0.2322 0.3888 0.4143 0.0840 Uiso 1.00 calc . . . H(63) H 0.2263 0.4972 0.4293 0.1025 Uiso 1.00 calc . . . H(64) H 0.3526 0.5639 0.3585 0.0896 Uiso 1.00 calc . . . H(65) H 0.4792 0.5241 0.2748 0.0765 Uiso 1.00 calc . . . H(66) H 0.4782 0.4166 0.2571 0.0596 Uiso 1.00 calc . . . H(67) H 0.0466 0.5416 0.2865 0.0595 Uiso 1.00 calc . . . H(68) H -0.0312 0.5935 0.3779 0.0687 Uiso 1.00 calc . . . H(69) H -0.1107 0.5369 0.4759 0.0658 Uiso 1.00 calc . . . H(70) H -0.1051 0.4251 0.4859 0.0721 Uiso 1.00 calc . . . H(71) H -0.0220 0.3723 0.3964 0.0509 Uiso 1.00 calc . . . H(72) H -0.0500 0.5003 0.1984 0.0693 Uiso 1.00 calc . . . H(73) H -0.1939 0.4912 0.1485 0.0926 Uiso 1.00 calc . . . H(74) H -0.2600 0.3925 0.1463 0.0940 Uiso 1.00 calc . . . H(75) H -0.1763 0.3013 0.1890 0.1148 Uiso 1.00 calc . . . H(76) H -0.0320 0.3085 0.2369 0.0809 Uiso 1.00 calc . . . H(77) H 0.1471 0.4951 0.1924 0.0350 Uiso 1.00 calc . . . H(78) H 0.2228 0.4782 0.2418 0.0350 Uiso 1.00 calc . . . H(79) H 0.3055 0.5606 0.1489 0.0632 Uiso 1.00 calc . . . H(80) H 0.4513 0.6300 0.1084 0.0773 Uiso 1.00 calc . . . H(81) H 0.6239 0.5873 0.0606 0.0832 Uiso 1.00 calc . . . H(82) H 0.6491 0.4789 0.0543 0.1034 Uiso 1.00 calc . . . H(83) H 0.5009 0.4118 0.0902 0.0696 Uiso 1.00 calc . . . H(84) H 0.1927 0.5226 0.0721 0.0456 Uiso 1.00 calc . . . H(85) H 0.1059 0.5251 -0.0151 0.0591 Uiso 1.00 calc . . . H(86) H 0.0867 0.4303 -0.0552 0.0653 Uiso 1.00 calc . . . H(87) H 0.1440 0.3354 -0.0084 0.0754 Uiso 1.00 calc . . . H(88) H 0.2270 0.3296 0.0795 0.0550 Uiso 1.00 calc . . . H(89) H -0.1703 0.3011 0.6083 0.0788 Uiso 1.00 calc . . . H(90) H -0.0739 0.2955 0.5018 0.0902 Uiso 1.00 calc . . . H(91) H 0.1125 0.2773 0.4768 0.0825 Uiso 1.00 calc . . . H(92) H 0.2033 0.2589 0.5588 0.0876 Uiso 1.00 calc . . . H(93) H 0.1155 0.2656 0.6672 0.0778 Uiso 1.00 calc . . . H(94) H -0.0773 0.2866 0.6912 0.0949 Uiso 1.00 calc . . . H(95) H 0.6627 0.3291 0.5380 0.2117 Uiso 1.00 calc . . . H(96) H 0.5674 0.4326 0.4961 0.1927 Uiso 1.00 calc . . . H(97) H 0.6034 0.4553 0.3836 0.1968 Uiso 1.00 calc . . . H(98) H 0.7153 0.3935 0.3143 0.1730 Uiso 1.00 calc . . . H(99) H 0.7968 0.2990 0.3587 0.1361 Uiso 1.00 calc . . . H(100) H 0.7705 0.2736 0.4599 0.1401 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 W 0.0221(1) 0.0150(1) 0.0197(1) -0.00083(10) 0.0003(1) -0.00002(10) Ag(1) 0.0228(3) 0.0250(3) 0.0261(3) -0.0014(2) -0.0024(2) -0.0030(2) Ag(2) 0.0328(3) 0.0193(2) 0.0243(3) -0.0050(2) -0.0011(2) -0.0001(2) Ag(3) 0.0320(3) 0.0201(3) 0.0335(3) -0.0008(2) -0.0056(2) -0.0037(2) S(1) 0.0290(9) 0.0188(8) 0.0245(9) -0.0002(7) -0.0056(7) 0.0033(7) S(2) 0.0219(9) 0.0288(9) 0.035(1) -0.0011(7) -0.0030(8) -0.0021(8) S(3) 0.042(1) 0.0244(9) 0.0231(9) -0.0024(8) 0.0072(8) -0.0040(7) S(4) 0.0252(9) 0.0182(8) 0.0223(9) -0.0011(6) 0.0001(7) 0.0003(6) P(1) 0.0188(8) 0.0184(8) 0.0222(9) -0.0010(6) -0.0034(7) -0.0024(7) P(2) 0.0196(9) 0.0188(8) 0.0216(9) -0.0010(6) -0.0035(7) -0.0012(7) P(3) 0.0270(10) 0.0176(8) 0.0267(10) -0.0039(7) -0.0050(8) 0.0026(7) P(4) 0.026(1) 0.040(1) 0.040(1) -0.0025(8) -0.0061(9) -0.0092(9) P(5) 0.0230(9) 0.0261(9) 0.0240(9) -0.0019(7) -0.0039(7) -0.0052(7) P(6) 0.0269(10) 0.0225(9) 0.0269(10) -0.0034(7) -0.0024(8) -0.0072(7) P(7) 0.0280(10) 0.0183(8) 0.0262(10) -0.0018(7) -0.0024(8) -0.0010(7) P(8) 0.031(1) 0.037(1) 0.040(1) -0.0002(9) 0.0033(9) -0.0072(9) P(9) 0.056(1) 0.028(1) 0.059(2) 0.0008(10) -0.006(1) 0.007(1) C(1) 0.022(4) 0.019(3) 0.028(4) 0.007(3) 0.001(3) -0.005(3) C(2) 0.025(4) 0.038(4) 0.034(4) -0.001(3) -0.006(3) -0.004(3) C(3) 0.033(5) 0.059(6) 0.049(5) 0.000(4) -0.006(4) -0.007(4) C(4) 0.035(5) 0.052(5) 0.053(5) 0.019(4) -0.020(4) -0.011(4) C(5) 0.046(5) 0.035(4) 0.054(5) 0.002(4) -0.019(4) 0.003(4) C(6) 0.024(4) 0.038(4) 0.046(5) 0.005(3) -0.005(4) 0.002(4) C(7) 0.021(3) 0.023(3) 0.024(4) -0.002(3) -0.007(3) 0.002(3) C(8) 0.033(4) 0.025(4) 0.042(5) -0.004(3) -0.003(3) -0.003(3) C(9) 0.057(6) 0.027(4) 0.044(5) -0.003(4) -0.010(4) 0.012(4) C(10) 0.037(5) 0.067(6) 0.029(5) -0.010(4) -0.003(4) 0.021(4) C(11) 0.020(4) 0.064(6) 0.039(5) 0.006(4) 0.006(3) 0.000(4) C(12) 0.028(4) 0.040(4) 0.029(4) 0.002(3) -0.003(3) -0.004(3) C(13) 0.020(3) 0.022(3) 0.029(4) 0.006(3) -0.008(3) -0.006(3) C(14) 0.020(3) 0.018(3) 0.024(4) -0.002(3) -0.007(3) 0.003(3) C(15) 0.026(4) 0.022(3) 0.021(3) 0.001(3) -0.005(3) -0.001(3) C(16) 0.027(4) 0.022(3) 0.039(4) 0.000(3) -0.006(3) -0.002(3) C(17) 0.042(4) 0.023(4) 0.035(4) -0.009(3) -0.018(4) 0.009(3) C(18) 0.029(4) 0.031(4) 0.025(4) -0.006(3) -0.010(3) 0.001(3) C(19) 0.025(4) 0.030(4) 0.027(4) -0.002(3) -0.010(3) -0.002(3) C(20) 0.017(3) 0.022(3) 0.021(3) -0.002(3) -0.002(3) -0.003(3) C(21) 0.035(4) 0.022(3) 0.033(4) -0.007(3) -0.014(3) 0.004(3) C(22) 0.041(5) 0.031(4) 0.037(4) -0.016(3) -0.019(4) 0.007(3) C(23) 0.028(4) 0.028(4) 0.034(4) -0.009(3) -0.003(3) -0.002(3) C(24) 0.039(4) 0.023(4) 0.036(4) -0.003(3) -0.006(4) -0.006(3) C(25) 0.023(4) 0.024(3) 0.036(4) -0.002(3) -0.006(3) -0.003(3) C(26) 0.021(4) 0.032(4) 0.023(4) -0.012(3) -0.002(3) 0.005(3) C(27) 0.029(4) 0.036(4) 0.028(4) -0.009(3) -0.002(3) 0.001(3) C(28) 0.033(4) 0.057(5) 0.038(5) -0.007(4) -0.004(4) -0.010(4) C(29) 0.050(5) 0.079(7) 0.019(4) -0.012(5) -0.001(4) 0.000(4) C(30) 0.063(6) 0.069(7) 0.039(5) -0.016(5) -0.015(5) 0.030(5) C(31) 0.045(5) 0.048(5) 0.036(5) -0.007(4) -0.004(4) 0.016(4) C(32) 0.025(4) 0.018(3) 0.032(4) 0.001(3) -0.008(3) 0.001(3) C(33) 0.032(4) 0.045(4) 0.029(4) -0.002(3) -0.005(3) -0.006(3) C(34) 0.047(5) 0.040(4) 0.043(5) 0.001(4) -0.022(4) -0.007(4) C(35) 0.055(6) 0.052(5) 0.057(6) -0.011(4) -0.037(5) 0.009(5) C(36) 0.027(4) 0.060(5) 0.041(5) -0.015(4) -0.005(4) -0.001(4) C(37) 0.037(5) 0.040(4) 0.043(5) -0.001(4) -0.010(4) -0.004(4) C(38) 0.024(4) 0.024(3) 0.046(5) -0.003(3) -0.009(3) 0.000(3) C(39) 0.029(4) 0.033(4) 0.039(4) 0.009(3) -0.006(3) -0.007(3) C(40) 0.033(4) 0.041(4) 0.041(5) 0.008(3) -0.012(4) -0.008(4) C(41) 0.048(6) 0.064(6) 0.067(7) 0.011(5) -0.017(5) -0.033(5) C(42) 0.046(6) 0.087(7) 0.044(6) 0.013(5) -0.015(5) -0.028(5) C(43) 0.071(7) 0.084(8) 0.043(6) 0.025(6) -0.002(5) 0.000(5) C(44) 0.049(5) 0.050(5) 0.036(5) 0.001(4) -0.009(4) -0.002(4) C(45) 0.017(4) 0.041(4) 0.039(4) 0.001(3) 0.004(3) -0.008(4) C(46) 0.045(6) 0.062(6) 0.086(8) 0.011(5) -0.018(5) -0.025(5) C(47) 0.043(6) 0.066(6) 0.097(9) 0.019(5) -0.016(6) -0.019(6) C(48) 0.052(6) 0.035(5) 0.077(7) 0.003(4) 0.006(5) -0.001(5) C(49) 0.042(5) 0.047(5) 0.083(7) -0.009(4) 0.013(5) -0.017(5) C(50) 0.024(4) 0.049(5) 0.047(5) 0.005(4) 0.008(4) -0.018(4) C(51) 0.024(4) 0.032(4) 0.023(4) 0.008(3) -0.001(3) -0.006(3) C(52) 0.040(5) 0.041(5) 0.052(5) -0.011(4) -0.015(4) 0.009(4) C(53) 0.065(7) 0.049(5) 0.072(7) 0.014(5) -0.024(6) 0.006(5) C(54) 0.042(5) 0.072(7) 0.046(6) 0.015(5) -0.014(4) 0.008(5) C(55) 0.040(5) 0.090(7) 0.036(5) 0.003(5) -0.013(4) -0.014(5) C(56) 0.033(4) 0.049(5) 0.041(5) 0.005(4) -0.014(4) -0.010(4) C(57) 0.031(4) 0.028(4) 0.027(4) -0.011(3) -0.001(3) -0.009(3) C(58) 0.037(5) 0.041(4) 0.037(5) -0.003(4) -0.002(4) -0.007(4) C(59) 0.081(7) 0.052(5) 0.026(5) -0.018(5) 0.002(5) 0.003(4) C(60) 0.051(6) 0.059(6) 0.035(5) -0.020(5) 0.021(4) -0.017(4) C(61) 0.036(5) 0.063(6) 0.048(6) -0.013(4) 0.010(4) -0.018(5) C(62) 0.033(4) 0.044(4) 0.036(5) -0.009(4) 0.002(4) -0.013(4) C(63) 0.029(4) 0.030(4) 0.022(4) -0.008(3) -0.001(3) -0.001(3) C(64) 0.025(4) 0.040(4) 0.025(4) 0.000(3) -0.001(3) -0.009(3) C(65) 0.037(4) 0.032(4) 0.044(5) -0.001(3) -0.007(4) -0.002(4) C(66) 0.047(5) 0.036(4) 0.052(6) 0.003(4) -0.007(4) 0.012(4) C(67) 0.044(5) 0.066(6) 0.035(5) 0.005(5) -0.011(4) 0.012(4) C(68) 0.052(6) 0.084(7) 0.037(5) -0.004(5) -0.020(4) -0.003(5) C(69) 0.044(5) 0.051(5) 0.036(5) -0.009(4) -0.012(4) -0.005(4) C(70) 0.024(4) 0.028(4) 0.039(4) 0.001(3) -0.002(3) -0.010(3) C(71) 0.078(7) 0.040(5) 0.071(7) -0.014(5) 0.035(6) -0.023(5) C(72) 0.101(9) 0.045(6) 0.088(8) -0.012(6) 0.038(7) -0.032(6) C(73) 0.102(9) 0.023(4) 0.089(8) -0.008(5) 0.010(7) -0.029(5) C(74) 0.070(7) 0.030(4) 0.081(7) -0.018(4) 0.010(6) -0.011(5) C(75) 0.051(5) 0.035(4) 0.061(6) -0.005(4) -0.001(5) -0.016(4) C(76) 0.031(4) 0.022(3) 0.029(4) -0.006(3) -0.009(3) -0.005(3) C(77) 0.067(6) 0.027(4) 0.038(5) 0.010(4) 0.014(4) 0.002(4) C(78) 0.073(7) 0.028(4) 0.062(6) -0.004(4) 0.006(5) -0.012(4) C(79) 0.077(7) 0.044(5) 0.039(5) -0.008(5) 0.004(5) -0.017(4) C(80) 0.087(8) 0.044(5) 0.036(5) -0.010(5) 0.014(5) -0.007(4) C(81) 0.066(6) 0.026(4) 0.029(4) -0.011(4) 0.003(4) -0.003(3) C(82) 0.036(4) 0.037(4) 0.029(4) -0.002(3) -0.005(3) -0.007(3) C(83) 0.064(6) 0.050(5) 0.063(6) -0.007(5) -0.034(5) 0.019(5) C(84) 0.071(7) 0.092(8) 0.071(8) -0.009(6) -0.042(6) 0.033(7) C(85) 0.074(8) 0.087(8) 0.098(9) -0.006(6) -0.059(7) -0.024(7) C(86) 0.073(8) 0.077(8) 0.17(1) 0.012(6) -0.079(9) -0.049(8) C(87) 0.068(7) 0.050(5) 0.104(9) 0.007(5) -0.050(6) -0.028(6) C(88) 0.035(4) 0.023(3) 0.025(4) -0.004(3) -0.001(3) 0.003(3) C(89) 0.023(4) 0.049(5) 0.031(4) 0.001(3) -0.001(3) 0.000(4) C(90) 0.033(5) 0.057(6) 0.064(6) -0.019(4) 0.006(4) -0.016(5) C(91) 0.056(6) 0.062(6) 0.069(7) -0.029(5) 0.004(5) -0.008(5) C(92) 0.041(6) 0.095(8) 0.064(7) -0.035(6) -0.001(5) 0.018(6) C(93) 0.033(5) 0.095(9) 0.098(9) 0.004(5) 0.018(5) 0.043(7) C(94) 0.033(5) 0.055(5) 0.072(7) 0.005(4) 0.007(5) 0.007(5) C(95) 0.031(4) 0.030(4) 0.037(4) 0.001(3) 0.010(3) 0.001(3) C(96) 0.034(4) 0.028(4) 0.048(5) -0.004(3) 0.001(4) -0.008(4) C(97) 0.039(5) 0.059(6) 0.050(6) 0.008(4) -0.010(4) -0.011(4) C(98) 0.042(5) 0.070(7) 0.049(6) -0.015(5) -0.008(4) 0.000(5) C(99) 0.081(7) 0.060(6) 0.046(6) -0.034(5) 0.002(5) -0.017(5) C(100) 0.063(6) 0.031(4) 0.038(5) -0.019(4) 0.003(4) 0.001(4) C(101) 0.066(7) 0.045(6) 0.086(9) -0.012(5) -0.017(7) -0.003(5) C(102) 0.11(1) 0.060(7) 0.066(8) -0.015(6) -0.037(7) 0.014(6) C(103) 0.074(8) 0.059(6) 0.065(7) -0.018(6) 0.002(6) -0.003(5) C(104) 0.062(7) 0.042(5) 0.12(1) 0.002(5) -0.023(7) -0.020(6) C(105) 0.092(9) 0.036(5) 0.076(8) -0.007(5) -0.043(7) 0.004(5) C(106) 0.14(1) 0.037(5) 0.050(7) -0.030(6) 0.006(7) -0.004(5) #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.0 sigma(F^2^). 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). ; _reflns_number_gt 18583 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0599 _refine_ls_R_factor_gt 0.0542 _refine_ls_wR_factor_ref 0.0708 _refine_ls_wR_factor_gt 0.0703 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 20653 _reflns_observed_expression >1.0sigma(I) _refine_ls_number_parameters 1176 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_goodness_of_fit_ref 2.346 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]' _refine_ls_shift/su_max 0.0320 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_max 2.70 _refine_diff_density_min -1.08 _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) ; 'W' 'W' -0.849 6.872 ;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) ; 'Ag' 'Ag' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;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) ; #------------------------------------------------------------------------------ _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 W Ag(1) 3.1035(6) 1_555 1_555 yes W Ag(2) 3.0760(5) 1_555 1_555 yes W Ag(3) 3.0823(6) 1_555 1_555 yes W S(1) 2.238(2) 1_555 1_555 yes W S(2) 2.186(2) 1_555 1_555 yes W S(3) 2.190(2) 1_555 1_555 yes W S(4) 2.227(2) 1_555 1_555 yes Ag(1) S(1) 2.603(2) 1_555 1_555 yes Ag(1) S(4) 2.590(2) 1_555 1_555 yes Ag(1) P(1) 2.505(2) 1_555 1_555 yes Ag(1) P(5) 2.498(2) 1_555 1_555 yes Ag(2) S(1) 2.661(2) 1_555 1_555 yes Ag(2) S(2) 2.631(2) 1_555 1_555 yes Ag(2) P(2) 2.470(2) 1_555 1_555 yes Ag(2) P(3) 2.464(2) 1_555 1_555 yes Ag(3) S(3) 2.630(2) 1_555 1_555 yes Ag(3) S(4) 2.637(2) 1_555 1_555 yes Ag(3) P(6) 2.478(2) 1_555 1_555 yes Ag(3) P(7) 2.469(2) 1_555 1_555 yes P(1) C(1) 1.849(6) 1_555 1_555 yes P(1) C(7) 1.824(7) 1_555 1_555 yes P(1) C(13) 1.845(7) 1_555 1_555 yes P(2) C(13) 1.836(7) 1_555 1_555 yes P(2) C(14) 1.831(6) 1_555 1_555 yes P(2) C(20) 1.823(7) 1_555 1_555 yes P(3) C(26) 1.811(7) 1_555 1_555 yes P(3) C(32) 1.828(7) 1_555 1_555 yes P(3) C(38) 1.847(7) 1_555 1_555 yes P(4) C(38) 1.840(7) 1_555 1_555 yes P(4) C(39) 1.812(8) 1_555 1_555 yes P(4) C(45) 1.831(7) 1_555 1_555 yes P(5) C(51) 1.819(7) 1_555 1_555 yes P(5) C(57) 1.844(7) 1_555 1_555 yes P(5) C(63) 1.843(7) 1_555 1_555 yes P(6) C(63) 1.829(7) 1_555 1_555 yes P(6) C(64) 1.826(7) 1_555 1_555 yes P(6) C(70) 1.827(7) 1_555 1_555 yes P(7) C(76) 1.817(7) 1_555 1_555 yes P(7) C(82) 1.825(8) 1_555 1_555 yes P(7) C(88) 1.835(7) 1_555 1_555 yes P(8) C(88) 1.823(7) 1_555 1_555 yes P(8) C(89) 1.837(8) 1_555 1_555 yes P(8) C(95) 1.814(9) 1_555 1_555 yes P(9) F(1) 1.605(7) 1_555 1_555 yes P(9) F(2) 1.566(9) 1_555 1_555 yes P(9) F(3) 1.575(7) 1_555 1_555 yes P(9) F(4) 1.52(1) 1_555 1_555 yes P(9) F(5) 1.543(8) 1_555 1_555 yes P(9) F(6) 1.582(9) 1_555 1_555 yes O(1) C(113) 1.36(2) 1_555 1_555 yes O(1) C(115) 1.28(3) 1_555 1_555 yes C(1) C(2) 1.361(10) 1_555 1_555 yes C(1) C(6) 1.381(10) 1_555 1_555 yes C(2) C(3) 1.40(1) 1_555 1_555 yes C(3) C(4) 1.39(1) 1_555 1_555 yes C(4) C(5) 1.39(1) 1_555 1_555 yes C(5) C(6) 1.35(1) 1_555 1_555 yes C(7) C(8) 1.397(9) 1_555 1_555 yes C(7) C(12) 1.386(9) 1_555 1_555 yes C(8) C(9) 1.39(1) 1_555 1_555 yes C(9) C(10) 1.37(1) 1_555 1_555 yes C(10) C(11) 1.37(1) 1_555 1_555 yes C(11) C(12) 1.37(1) 1_555 1_555 yes C(14) C(15) 1.395(9) 1_555 1_555 yes C(14) C(19) 1.387(9) 1_555 1_555 yes C(15) C(16) 1.408(9) 1_555 1_555 yes C(16) C(17) 1.37(1) 1_555 1_555 yes C(17) C(18) 1.40(1) 1_555 1_555 yes C(18) C(19) 1.377(9) 1_555 1_555 yes C(20) C(21) 1.388(9) 1_555 1_555 yes C(20) C(25) 1.388(9) 1_555 1_555 yes C(21) C(22) 1.380(10) 1_555 1_555 yes C(22) C(23) 1.379(10) 1_555 1_555 yes C(23) C(24) 1.38(1) 1_555 1_555 yes C(24) C(25) 1.385(10) 1_555 1_555 yes C(26) C(27) 1.397(10) 1_555 1_555 yes C(26) C(31) 1.373(10) 1_555 1_555 yes C(27) C(28) 1.38(1) 1_555 1_555 yes C(28) C(29) 1.36(1) 1_555 1_555 yes C(29) C(30) 1.40(1) 1_555 1_555 yes C(30) C(31) 1.39(1) 1_555 1_555 yes C(32) C(33) 1.38(1) 1_555 1_555 yes C(32) C(37) 1.41(1) 1_555 1_555 yes C(33) C(34) 1.38(1) 1_555 1_555 yes C(34) C(35) 1.39(1) 1_555 1_555 yes C(35) C(36) 1.37(1) 1_555 1_555 yes C(36) C(37) 1.37(1) 1_555 1_555 yes C(39) C(40) 1.40(1) 1_555 1_555 yes C(39) C(44) 1.40(1) 1_555 1_555 yes C(40) C(41) 1.39(1) 1_555 1_555 yes C(41) C(42) 1.36(1) 1_555 1_555 yes C(42) C(43) 1.40(2) 1_555 1_555 yes C(43) C(44) 1.37(1) 1_555 1_555 yes C(45) C(46) 1.43(1) 1_555 1_555 yes C(45) C(50) 1.37(1) 1_555 1_555 yes C(46) C(47) 1.40(1) 1_555 1_555 yes C(47) C(48) 1.38(1) 1_555 1_555 yes C(48) C(49) 1.42(1) 1_555 1_555 yes C(49) C(50) 1.36(1) 1_555 1_555 yes C(51) C(52) 1.39(1) 1_555 1_555 yes C(51) C(56) 1.38(1) 1_555 1_555 yes C(52) C(53) 1.41(1) 1_555 1_555 yes C(53) C(54) 1.39(1) 1_555 1_555 yes C(54) C(55) 1.34(1) 1_555 1_555 yes C(55) C(56) 1.41(1) 1_555 1_555 yes C(57) C(58) 1.37(1) 1_555 1_555 yes C(57) C(62) 1.39(1) 1_555 1_555 yes C(58) C(59) 1.39(1) 1_555 1_555 yes C(59) C(60) 1.36(1) 1_555 1_555 yes C(60) C(61) 1.36(1) 1_555 1_555 yes C(61) C(62) 1.38(1) 1_555 1_555 yes C(64) C(65) 1.38(1) 1_555 1_555 yes C(64) C(69) 1.40(1) 1_555 1_555 yes C(65) C(66) 1.39(1) 1_555 1_555 yes C(66) C(67) 1.37(1) 1_555 1_555 yes C(67) C(68) 1.35(1) 1_555 1_555 yes C(68) C(69) 1.39(1) 1_555 1_555 yes C(70) C(71) 1.35(1) 1_555 1_555 yes C(70) C(75) 1.37(1) 1_555 1_555 yes C(71) C(72) 1.40(1) 1_555 1_555 yes C(72) C(73) 1.36(1) 1_555 1_555 yes C(73) C(74) 1.35(1) 1_555 1_555 yes C(74) C(75) 1.40(1) 1_555 1_555 yes C(76) C(77) 1.383(10) 1_555 1_555 yes C(76) C(81) 1.388(10) 1_555 1_555 yes C(77) C(78) 1.38(1) 1_555 1_555 yes C(78) C(79) 1.35(1) 1_555 1_555 yes C(79) C(80) 1.38(1) 1_555 1_555 yes C(80) C(81) 1.37(1) 1_555 1_555 yes C(82) C(83) 1.39(1) 1_555 1_555 yes C(82) C(87) 1.38(1) 1_555 1_555 yes C(83) C(84) 1.39(1) 1_555 1_555 yes C(84) C(85) 1.35(2) 1_555 1_555 yes C(85) C(86) 1.37(2) 1_555 1_555 yes C(86) C(87) 1.37(1) 1_555 1_555 yes C(89) C(90) 1.35(1) 1_555 1_555 yes C(89) C(94) 1.38(1) 1_555 1_555 yes C(90) C(91) 1.41(1) 1_555 1_555 yes C(91) C(92) 1.38(1) 1_555 1_555 yes C(92) C(93) 1.35(2) 1_555 1_555 yes C(93) C(94) 1.39(1) 1_555 1_555 yes C(95) C(96) 1.39(1) 1_555 1_555 yes C(95) C(100) 1.40(1) 1_555 1_555 yes C(96) C(97) 1.40(1) 1_555 1_555 yes C(97) C(98) 1.36(1) 1_555 1_555 yes C(98) C(99) 1.34(1) 1_555 1_555 yes C(99) C(100) 1.38(1) 1_555 1_555 yes C(101) C(102) 1.36(2) 1_555 1_555 yes C(101) C(106) 1.36(2) 1_555 1_555 yes C(102) C(103) 1.35(2) 1_555 1_555 yes C(103) C(104) 1.34(2) 1_555 1_555 yes C(104) C(105) 1.36(2) 1_555 1_555 yes C(105) C(106) 1.42(2) 1_555 1_555 yes C(107) C(108) 1.55(3) 1_555 1_555 yes C(107) C(112) 1.34(2) 1_555 1_555 yes C(108) C(109) 1.35(3) 1_555 1_555 yes C(109) C(110) 1.33(2) 1_555 1_555 yes C(110) C(111) 1.41(2) 1_555 1_555 yes C(111) C(112) 1.20(2) 1_555 1_555 yes C(113) C(114) 1.34(2) 1_555 1_555 yes C(115) C(116) 1.15(3) 1_555 1_555 yes C(2) H(1) 0.97 1_555 1_555 no C(3) H(2) 0.97 1_555 1_555 no C(4) H(3) 0.97 1_555 1_555 no C(5) H(4) 0.97 1_555 1_555 no C(6) H(5) 0.97 1_555 1_555 no C(8) H(6) 0.97 1_555 1_555 no C(9) H(7) 0.97 1_555 1_555 no C(10) H(8) 0.97 1_555 1_555 no C(11) H(9) 0.97 1_555 1_555 no C(12) H(10) 0.97 1_555 1_555 no C(13) H(11) 0.97 1_555 1_555 no C(13) H(12) 0.97 1_555 1_555 no C(15) H(13) 0.97 1_555 1_555 no C(16) H(14) 0.97 1_555 1_555 no C(17) H(15) 0.97 1_555 1_555 no C(18) H(16) 0.97 1_555 1_555 no C(19) H(17) 0.97 1_555 1_555 no C(21) H(18) 0.97 1_555 1_555 no C(22) H(19) 0.97 1_555 1_555 no C(23) H(20) 0.97 1_555 1_555 no C(24) H(21) 0.97 1_555 1_555 no C(25) H(22) 0.97 1_555 1_555 no C(27) H(23) 0.97 1_555 1_555 no C(28) H(24) 0.97 1_555 1_555 no C(29) H(25) 0.97 1_555 1_555 no C(30) H(26) 0.97 1_555 1_555 no C(31) H(27) 0.97 1_555 1_555 no C(33) H(28) 0.97 1_555 1_555 no C(34) H(29) 0.97 1_555 1_555 no C(35) H(30) 0.97 1_555 1_555 no C(36) H(31) 0.97 1_555 1_555 no C(37) H(32) 0.97 1_555 1_555 no C(38) H(33) 0.97 1_555 1_555 no C(38) H(34) 0.97 1_555 1_555 no C(40) H(35) 0.97 1_555 1_555 no C(41) H(36) 0.97 1_555 1_555 no C(42) H(37) 0.97 1_555 1_555 no C(43) H(38) 0.97 1_555 1_555 no C(44) H(39) 0.97 1_555 1_555 no C(46) H(40) 0.97 1_555 1_555 no C(47) H(41) 0.97 1_555 1_555 no C(48) H(42) 0.97 1_555 1_555 no C(49) H(43) 0.97 1_555 1_555 no C(50) H(44) 0.97 1_555 1_555 no C(52) H(45) 0.97 1_555 1_555 no C(53) H(46) 0.97 1_555 1_555 no C(54) H(47) 0.97 1_555 1_555 no C(55) H(48) 0.97 1_555 1_555 no C(56) H(49) 0.97 1_555 1_555 no C(58) H(50) 0.97 1_555 1_555 no C(59) H(51) 0.97 1_555 1_555 no C(60) H(52) 0.97 1_555 1_555 no C(61) H(53) 0.97 1_555 1_555 no C(62) H(54) 0.97 1_555 1_555 no C(63) H(55) 0.97 1_555 1_555 no C(63) H(56) 0.97 1_555 1_555 no C(65) H(57) 0.97 1_555 1_555 no C(66) H(58) 0.97 1_555 1_555 no C(67) H(59) 0.97 1_555 1_555 no C(68) H(60) 0.97 1_555 1_555 no C(69) H(61) 0.97 1_555 1_555 no C(71) H(62) 0.97 1_555 1_555 no C(72) H(63) 0.97 1_555 1_555 no C(73) H(64) 0.97 1_555 1_555 no C(74) H(65) 0.97 1_555 1_555 no C(75) H(66) 0.97 1_555 1_555 no C(77) H(67) 0.97 1_555 1_555 no C(78) H(68) 0.97 1_555 1_555 no C(79) H(69) 0.97 1_555 1_555 no C(80) H(70) 0.97 1_555 1_555 no C(81) H(71) 0.97 1_555 1_555 no C(83) H(72) 0.97 1_555 1_555 no C(84) H(73) 0.97 1_555 1_555 no C(85) H(74) 0.97 1_555 1_555 no C(86) H(75) 0.97 1_555 1_555 no C(87) H(76) 0.97 1_555 1_555 no C(88) H(77) 0.97 1_555 1_555 no C(88) H(78) 0.97 1_555 1_555 no C(90) H(79) 0.97 1_555 1_555 no C(91) H(80) 0.97 1_555 1_555 no C(92) H(81) 0.97 1_555 1_555 no C(93) H(82) 0.97 1_555 1_555 no C(94) H(83) 0.97 1_555 1_555 no C(96) H(84) 0.97 1_555 1_555 no C(97) H(85) 0.97 1_555 1_555 no C(98) H(86) 0.97 1_555 1_555 no C(99) H(87) 0.97 1_555 1_555 no C(100) H(88) 0.97 1_555 1_555 no C(101) H(89) 0.97 1_555 1_555 no C(102) H(90) 0.97 1_555 1_555 no C(103) H(91) 0.97 1_555 1_555 no C(104) H(92) 0.97 1_555 1_555 no C(105) H(93) 0.97 1_555 1_555 no C(106) H(94) 0.97 1_555 1_555 no C(107) H(95) 0.97 1_555 1_555 no C(108) H(96) 0.97 1_555 1_555 no C(109) H(97) 0.97 1_555 1_555 no C(110) H(98) 0.97 1_555 1_555 no C(111) H(99) 0.97 1_555 1_555 no C(112) H(100) 0.97 1_555 1_555 no #------------------------------------------------------------------------------ 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 Ag(1) W Ag(2) 80.62(1) 1_555 1_555 1_555 yes Ag(1) W Ag(3) 79.54(2) 1_555 1_555 1_555 yes Ag(1) W S(1) 55.51(4) 1_555 1_555 1_555 yes Ag(1) W S(2) 127.82(5) 1_555 1_555 1_555 yes Ag(1) W S(3) 124.83(6) 1_555 1_555 1_555 yes Ag(1) W S(4) 55.23(4) 1_555 1_555 1_555 yes Ag(2) W Ag(3) 159.90(2) 1_555 1_555 1_555 yes Ag(2) W S(1) 57.53(5) 1_555 1_555 1_555 yes Ag(2) W S(2) 57.02(5) 1_555 1_555 1_555 yes Ag(2) W S(3) 140.48(5) 1_555 1_555 1_555 yes Ag(2) W S(4) 108.23(4) 1_555 1_555 1_555 yes Ag(3) W S(1) 112.19(5) 1_555 1_555 1_555 yes Ag(3) W S(2) 136.72(5) 1_555 1_555 1_555 yes Ag(3) W S(3) 56.87(5) 1_555 1_555 1_555 yes Ag(3) W S(4) 56.86(4) 1_555 1_555 1_555 yes S(1) W S(2) 111.09(6) 1_555 1_555 1_555 yes S(1) W S(3) 108.88(7) 1_555 1_555 1_555 yes S(1) W S(4) 110.67(6) 1_555 1_555 1_555 yes S(2) W S(3) 107.34(7) 1_555 1_555 1_555 yes S(2) W S(4) 107.60(7) 1_555 1_555 1_555 yes S(3) W S(4) 111.21(6) 1_555 1_555 1_555 yes W Ag(1) S(1) 45.13(4) 1_555 1_555 1_555 yes W Ag(1) S(4) 44.94(4) 1_555 1_555 1_555 yes W Ag(1) P(1) 124.55(4) 1_555 1_555 1_555 yes W Ag(1) P(5) 126.03(4) 1_555 1_555 1_555 yes S(1) Ag(1) S(4) 90.04(5) 1_555 1_555 1_555 yes S(1) Ag(1) P(1) 111.55(6) 1_555 1_555 1_555 yes S(1) Ag(1) P(5) 119.38(6) 1_555 1_555 1_555 yes S(4) Ag(1) P(1) 113.75(6) 1_555 1_555 1_555 yes S(4) Ag(1) P(5) 111.81(6) 1_555 1_555 1_555 yes P(1) Ag(1) P(5) 109.30(6) 1_555 1_555 1_555 yes W Ag(2) S(1) 45.21(3) 1_555 1_555 1_555 yes W Ag(2) S(2) 44.20(4) 1_555 1_555 1_555 yes W Ag(2) P(2) 111.30(4) 1_555 1_555 1_555 yes W Ag(2) P(3) 128.81(5) 1_555 1_555 1_555 yes S(1) Ag(2) S(2) 87.18(6) 1_555 1_555 1_555 yes S(1) Ag(2) P(2) 114.25(6) 1_555 1_555 1_555 yes S(1) Ag(2) P(3) 106.52(6) 1_555 1_555 1_555 yes S(2) Ag(2) P(2) 111.47(6) 1_555 1_555 1_555 yes S(2) Ag(2) P(3) 112.90(6) 1_555 1_555 1_555 yes P(2) Ag(2) P(3) 119.82(6) 1_555 1_555 1_555 yes W Ag(3) S(3) 44.22(4) 1_555 1_555 1_555 yes W Ag(3) S(4) 45.01(3) 1_555 1_555 1_555 yes W Ag(3) P(6) 118.46(4) 1_555 1_555 1_555 yes W Ag(3) P(7) 127.63(5) 1_555 1_555 1_555 yes S(3) Ag(3) S(4) 87.58(5) 1_555 1_555 1_555 yes S(3) Ag(3) P(6) 117.42(6) 1_555 1_555 1_555 yes S(3) Ag(3) P(7) 112.47(6) 1_555 1_555 1_555 yes S(4) Ag(3) P(6) 115.33(6) 1_555 1_555 1_555 yes S(4) Ag(3) P(7) 107.32(6) 1_555 1_555 1_555 yes P(6) Ag(3) P(7) 113.72(6) 1_555 1_555 1_555 yes W S(1) Ag(1) 79.36(5) 1_555 1_555 1_555 yes W S(1) Ag(2) 77.26(5) 1_555 1_555 1_555 yes Ag(1) S(1) Ag(2) 98.83(6) 1_555 1_555 1_555 yes W S(2) Ag(2) 78.78(5) 1_555 1_555 1_555 yes W S(3) Ag(3) 78.91(5) 1_555 1_555 1_555 yes W S(4) Ag(1) 79.83(5) 1_555 1_555 1_555 yes W S(4) Ag(3) 78.13(5) 1_555 1_555 1_555 yes Ag(1) S(4) Ag(3) 98.40(6) 1_555 1_555 1_555 yes Ag(1) P(1) C(1) 111.7(2) 1_555 1_555 1_555 yes Ag(1) P(1) C(7) 113.9(2) 1_555 1_555 1_555 yes Ag(1) P(1) C(13) 120.7(2) 1_555 1_555 1_555 yes C(1) P(1) C(7) 104.7(3) 1_555 1_555 1_555 yes C(1) P(1) C(13) 99.5(3) 1_555 1_555 1_555 yes C(7) P(1) C(13) 104.3(3) 1_555 1_555 1_555 yes Ag(2) P(2) C(13) 114.0(2) 1_555 1_555 1_555 yes Ag(2) P(2) C(14) 123.2(2) 1_555 1_555 1_555 yes Ag(2) P(2) C(20) 108.1(2) 1_555 1_555 1_555 yes C(13) P(2) C(14) 103.8(3) 1_555 1_555 1_555 yes C(13) P(2) C(20) 101.6(3) 1_555 1_555 1_555 yes C(14) P(2) C(20) 103.6(3) 1_555 1_555 1_555 yes Ag(2) P(3) C(26) 114.2(2) 1_555 1_555 1_555 yes Ag(2) P(3) C(32) 119.3(2) 1_555 1_555 1_555 yes Ag(2) P(3) C(38) 113.8(2) 1_555 1_555 1_555 yes C(26) P(3) C(32) 101.7(3) 1_555 1_555 1_555 yes C(26) P(3) C(38) 106.7(3) 1_555 1_555 1_555 yes C(32) P(3) C(38) 99.3(3) 1_555 1_555 1_555 yes C(38) P(4) C(39) 105.2(4) 1_555 1_555 1_555 yes C(38) P(4) C(45) 98.3(3) 1_555 1_555 1_555 yes C(39) P(4) C(45) 100.6(3) 1_555 1_555 1_555 yes Ag(1) P(5) C(51) 114.9(2) 1_555 1_555 1_555 yes Ag(1) P(5) C(57) 111.5(2) 1_555 1_555 1_555 yes Ag(1) P(5) C(63) 120.5(2) 1_555 1_555 1_555 yes C(51) P(5) C(57) 102.1(3) 1_555 1_555 1_555 yes C(51) P(5) C(63) 107.1(3) 1_555 1_555 1_555 yes C(57) P(5) C(63) 98.0(3) 1_555 1_555 1_555 yes Ag(3) P(6) C(63) 115.0(2) 1_555 1_555 1_555 yes Ag(3) P(6) C(64) 120.5(2) 1_555 1_555 1_555 yes Ag(3) P(6) C(70) 108.1(2) 1_555 1_555 1_555 yes C(63) P(6) C(64) 103.8(3) 1_555 1_555 1_555 yes C(63) P(6) C(70) 102.0(3) 1_555 1_555 1_555 yes C(64) P(6) C(70) 105.6(3) 1_555 1_555 1_555 yes Ag(3) P(7) C(76) 117.2(2) 1_555 1_555 1_555 yes Ag(3) P(7) C(82) 115.0(2) 1_555 1_555 1_555 yes Ag(3) P(7) C(88) 110.3(2) 1_555 1_555 1_555 yes C(76) P(7) C(82) 103.4(3) 1_555 1_555 1_555 yes C(76) P(7) C(88) 102.9(3) 1_555 1_555 1_555 yes C(82) P(7) C(88) 106.9(3) 1_555 1_555 1_555 yes C(88) P(8) C(89) 102.8(3) 1_555 1_555 1_555 yes C(88) P(8) C(95) 103.8(3) 1_555 1_555 1_555 yes C(89) P(8) C(95) 103.8(3) 1_555 1_555 1_555 yes F(1) P(9) F(2) 89.0(4) 1_555 1_555 1_555 yes F(1) P(9) F(3) 177.7(4) 1_555 1_555 1_555 yes F(1) P(9) F(4) 88.4(5) 1_555 1_555 1_555 yes F(1) P(9) F(5) 89.2(4) 1_555 1_555 1_555 yes F(1) P(9) F(6) 88.7(4) 1_555 1_555 1_555 yes F(2) P(9) F(3) 93.2(4) 1_555 1_555 1_555 yes F(2) P(9) F(4) 175.7(6) 1_555 1_555 1_555 yes F(2) P(9) F(5) 88.3(5) 1_555 1_555 1_555 yes F(2) P(9) F(6) 85.1(5) 1_555 1_555 1_555 yes F(3) P(9) F(4) 89.4(5) 1_555 1_555 1_555 yes F(3) P(9) F(5) 91.3(4) 1_555 1_555 1_555 yes F(3) P(9) F(6) 91.1(4) 1_555 1_555 1_555 yes F(4) P(9) F(5) 95.1(5) 1_555 1_555 1_555 yes F(4) P(9) F(6) 91.4(5) 1_555 1_555 1_555 yes F(5) P(9) F(6) 173.1(5) 1_555 1_555 1_555 yes C(113) O(1) C(115) 147(1) 1_555 1_555 1_555 yes P(1) C(1) C(2) 122.1(5) 1_555 1_555 1_555 yes P(1) C(1) C(6) 119.3(5) 1_555 1_555 1_555 yes C(2) C(1) C(6) 118.4(6) 1_555 1_555 1_555 yes C(1) C(2) C(3) 121.5(7) 1_555 1_555 1_555 yes C(1) C(2) H(1) 119.3(7) 1_555 1_555 1_555 no C(3) C(2) H(1) 119.2(7) 1_555 1_555 1_555 no C(2) C(3) C(4) 119.6(8) 1_555 1_555 1_555 yes C(2) C(3) H(2) 120.2(8) 1_555 1_555 1_555 no C(4) C(3) H(2) 120.2(8) 1_555 1_555 1_555 no C(3) C(4) C(5) 118.0(7) 1_555 1_555 1_555 yes C(3) C(4) H(3) 121.0(9) 1_555 1_555 1_555 no C(5) C(4) H(3) 121.0(8) 1_555 1_555 1_555 no C(4) C(5) C(6) 121.2(7) 1_555 1_555 1_555 yes C(4) C(5) H(4) 119.4(8) 1_555 1_555 1_555 no C(6) C(5) H(4) 119.4(8) 1_555 1_555 1_555 no C(1) C(6) C(5) 121.3(7) 1_555 1_555 1_555 yes C(1) C(6) H(5) 119.4(7) 1_555 1_555 1_555 no C(5) C(6) H(5) 119.4(7) 1_555 1_555 1_555 no P(1) C(7) C(8) 118.0(5) 1_555 1_555 1_555 yes P(1) C(7) C(12) 123.4(5) 1_555 1_555 1_555 yes C(8) C(7) C(12) 118.6(6) 1_555 1_555 1_555 yes C(7) C(8) C(9) 119.4(7) 1_555 1_555 1_555 yes C(7) C(8) H(6) 120.3(7) 1_555 1_555 1_555 no C(9) C(8) H(6) 120.3(7) 1_555 1_555 1_555 no C(8) C(9) C(10) 120.7(7) 1_555 1_555 1_555 yes C(8) C(9) H(7) 119.7(8) 1_555 1_555 1_555 no C(10) C(9) H(7) 119.7(8) 1_555 1_555 1_555 no C(9) C(10) C(11) 119.8(7) 1_555 1_555 1_555 yes C(9) C(10) H(8) 120.1(9) 1_555 1_555 1_555 no C(11) C(10) H(8) 120.1(9) 1_555 1_555 1_555 no C(10) C(11) C(12) 120.4(7) 1_555 1_555 1_555 yes C(10) C(11) H(9) 119.8(8) 1_555 1_555 1_555 no C(12) C(11) H(9) 119.8(8) 1_555 1_555 1_555 no C(7) C(12) C(11) 121.1(7) 1_555 1_555 1_555 yes C(7) C(12) H(10) 119.4(7) 1_555 1_555 1_555 no C(11) C(12) H(10) 119.5(7) 1_555 1_555 1_555 no P(1) C(13) P(2) 115.4(3) 1_555 1_555 1_555 yes P(1) C(13) H(11) 108.0(5) 1_555 1_555 1_555 no P(1) C(13) H(12) 108.0(5) 1_555 1_555 1_555 no P(2) C(13) H(11) 108.0(5) 1_555 1_555 1_555 no P(2) C(13) H(12) 108.0(5) 1_555 1_555 1_555 no H(11) C(13) H(12) 109.5(6) 1_555 1_555 1_555 no P(2) C(14) C(15) 118.2(5) 1_555 1_555 1_555 yes P(2) C(14) C(19) 121.0(5) 1_555 1_555 1_555 yes C(15) C(14) C(19) 120.7(6) 1_555 1_555 1_555 yes C(14) C(15) C(16) 118.5(6) 1_555 1_555 1_555 yes C(14) C(15) H(13) 120.7(6) 1_555 1_555 1_555 no C(16) C(15) H(13) 120.7(6) 1_555 1_555 1_555 no C(15) C(16) C(17) 120.6(6) 1_555 1_555 1_555 yes C(15) C(16) H(14) 119.7(7) 1_555 1_555 1_555 no C(17) C(16) H(14) 119.7(7) 1_555 1_555 1_555 no C(16) C(17) C(18) 120.3(6) 1_555 1_555 1_555 yes C(16) C(17) H(15) 119.9(7) 1_555 1_555 1_555 no C(18) C(17) H(15) 119.9(7) 1_555 1_555 1_555 no C(17) C(18) C(19) 119.7(7) 1_555 1_555 1_555 yes C(17) C(18) H(16) 120.1(6) 1_555 1_555 1_555 no C(19) C(18) H(16) 120.1(7) 1_555 1_555 1_555 no C(14) C(19) C(18) 120.2(6) 1_555 1_555 1_555 yes C(14) C(19) H(17) 119.9(6) 1_555 1_555 1_555 no C(18) C(19) H(17) 119.9(7) 1_555 1_555 1_555 no P(2) C(20) C(21) 120.0(5) 1_555 1_555 1_555 yes P(2) C(20) C(25) 121.8(5) 1_555 1_555 1_555 yes C(21) C(20) C(25) 118.2(6) 1_555 1_555 1_555 yes C(20) C(21) C(22) 121.0(6) 1_555 1_555 1_555 yes C(20) C(21) H(18) 119.5(7) 1_555 1_555 1_555 no C(22) C(21) H(18) 119.5(7) 1_555 1_555 1_555 no C(21) C(22) C(23) 120.3(7) 1_555 1_555 1_555 yes C(21) C(22) H(19) 119.9(7) 1_555 1_555 1_555 no C(23) C(22) H(19) 119.9(7) 1_555 1_555 1_555 no C(22) C(23) C(24) 119.6(7) 1_555 1_555 1_555 yes C(22) C(23) H(20) 120.2(7) 1_555 1_555 1_555 no C(24) C(23) H(20) 120.2(7) 1_555 1_555 1_555 no C(23) C(24) C(25) 119.9(6) 1_555 1_555 1_555 yes C(23) C(24) H(21) 120.0(7) 1_555 1_555 1_555 no C(25) C(24) H(21) 120.0(7) 1_555 1_555 1_555 no C(20) C(25) C(24) 121.0(6) 1_555 1_555 1_555 yes C(20) C(25) H(22) 119.5(6) 1_555 1_555 1_555 no C(24) C(25) H(22) 119.5(6) 1_555 1_555 1_555 no P(3) C(26) C(27) 116.7(5) 1_555 1_555 1_555 yes P(3) C(26) C(31) 124.0(6) 1_555 1_555 1_555 yes C(27) C(26) C(31) 118.7(7) 1_555 1_555 1_555 yes C(26) C(27) C(28) 120.6(7) 1_555 1_555 1_555 yes C(26) C(27) H(23) 119.7(7) 1_555 1_555 1_555 no C(28) C(27) H(23) 119.7(7) 1_555 1_555 1_555 no C(27) C(28) C(29) 120.6(8) 1_555 1_555 1_555 yes C(27) C(28) H(24) 119.7(8) 1_555 1_555 1_555 no C(29) C(28) H(24) 119.7(8) 1_555 1_555 1_555 no C(28) C(29) C(30) 119.1(8) 1_555 1_555 1_555 yes C(28) C(29) H(25) 120.4(10) 1_555 1_555 1_555 no C(30) C(29) H(25) 120.4(9) 1_555 1_555 1_555 no C(29) C(30) C(31) 120.3(7) 1_555 1_555 1_555 yes C(29) C(30) H(26) 119.9(10) 1_555 1_555 1_555 no C(31) C(30) H(26) 119(1) 1_555 1_555 1_555 no C(26) C(31) C(30) 120.6(8) 1_555 1_555 1_555 yes C(26) C(31) H(27) 119.7(8) 1_555 1_555 1_555 no C(30) C(31) H(27) 119.7(8) 1_555 1_555 1_555 no P(3) C(32) C(33) 120.1(5) 1_555 1_555 1_555 yes P(3) C(32) C(37) 122.3(6) 1_555 1_555 1_555 yes C(33) C(32) C(37) 117.6(7) 1_555 1_555 1_555 yes C(32) C(33) C(34) 121.1(7) 1_555 1_555 1_555 yes C(32) C(33) H(28) 119.5(8) 1_555 1_555 1_555 no C(34) C(33) H(28) 119.5(8) 1_555 1_555 1_555 no C(33) C(34) C(35) 120.6(8) 1_555 1_555 1_555 yes C(33) C(34) H(29) 119.7(8) 1_555 1_555 1_555 no C(35) C(34) H(29) 119.7(9) 1_555 1_555 1_555 no C(34) C(35) C(36) 118.4(8) 1_555 1_555 1_555 yes C(34) C(35) H(30) 120.8(10) 1_555 1_555 1_555 no C(36) C(35) H(30) 120.8(10) 1_555 1_555 1_555 no C(35) C(36) C(37) 121.7(8) 1_555 1_555 1_555 yes C(35) C(36) H(31) 119.2(8) 1_555 1_555 1_555 no C(37) C(36) H(31) 119.2(9) 1_555 1_555 1_555 no C(32) C(37) C(36) 120.5(7) 1_555 1_555 1_555 yes C(32) C(37) H(32) 119.7(8) 1_555 1_555 1_555 no C(36) C(37) H(32) 119.7(8) 1_555 1_555 1_555 no P(3) C(38) P(4) 117.6(4) 1_555 1_555 1_555 yes P(3) C(38) H(33) 107.4(5) 1_555 1_555 1_555 no P(3) C(38) H(34) 107.4(5) 1_555 1_555 1_555 no P(4) C(38) H(33) 107.4(5) 1_555 1_555 1_555 no P(4) C(38) H(34) 107.4(5) 1_555 1_555 1_555 no H(33) C(38) H(34) 109.5(7) 1_555 1_555 1_555 no P(4) C(39) C(40) 118.2(6) 1_555 1_555 1_555 yes P(4) C(39) C(44) 124.1(6) 1_555 1_555 1_555 yes C(40) C(39) C(44) 117.6(7) 1_555 1_555 1_555 yes C(39) C(40) C(41) 120.1(8) 1_555 1_555 1_555 yes C(39) C(40) H(35) 119.9(8) 1_555 1_555 1_555 no C(41) C(40) H(35) 119.9(9) 1_555 1_555 1_555 no C(40) C(41) C(42) 121.8(9) 1_555 1_555 1_555 yes C(40) C(41) H(36) 119(1) 1_555 1_555 1_555 no C(42) C(41) H(36) 119(1) 1_555 1_555 1_555 no C(41) C(42) C(43) 118.2(9) 1_555 1_555 1_555 yes C(41) C(42) H(37) 120(1) 1_555 1_555 1_555 no C(43) C(42) H(37) 120(1) 1_555 1_555 1_555 no C(42) C(43) C(44) 120.9(9) 1_555 1_555 1_555 yes C(42) C(43) H(38) 119(1) 1_555 1_555 1_555 no C(44) C(43) H(38) 119(1) 1_555 1_555 1_555 no C(39) C(44) C(43) 121.2(9) 1_555 1_555 1_555 yes C(39) C(44) H(39) 119.4(8) 1_555 1_555 1_555 no C(43) C(44) H(39) 119.4(9) 1_555 1_555 1_555 no P(4) C(45) C(46) 118.4(6) 1_555 1_555 1_555 yes P(4) C(45) C(50) 123.0(6) 1_555 1_555 1_555 yes C(46) C(45) C(50) 118.6(7) 1_555 1_555 1_555 yes C(45) C(46) C(47) 119.4(9) 1_555 1_555 1_555 yes C(45) C(46) H(40) 120.3(8) 1_555 1_555 1_555 no C(47) C(46) H(40) 120.3(10) 1_555 1_555 1_555 no C(46) C(47) C(48) 120.4(9) 1_555 1_555 1_555 yes C(46) C(47) H(41) 119(1) 1_555 1_555 1_555 no C(48) C(47) H(41) 119.8(10) 1_555 1_555 1_555 no C(47) C(48) C(49) 119.5(8) 1_555 1_555 1_555 yes C(47) C(48) H(42) 120(1) 1_555 1_555 1_555 no C(49) C(48) H(42) 120(1) 1_555 1_555 1_555 no C(48) C(49) C(50) 119.6(9) 1_555 1_555 1_555 yes C(48) C(49) H(43) 120.2(9) 1_555 1_555 1_555 no C(50) C(49) H(43) 120(1) 1_555 1_555 1_555 no C(45) C(50) C(49) 122.5(9) 1_555 1_555 1_555 yes C(45) C(50) H(44) 118.8(7) 1_555 1_555 1_555 no C(49) C(50) H(44) 118.8(9) 1_555 1_555 1_555 no P(5) C(51) C(52) 115.5(6) 1_555 1_555 1_555 yes P(5) C(51) C(56) 123.8(5) 1_555 1_555 1_555 yes C(52) C(51) C(56) 120.3(7) 1_555 1_555 1_555 yes C(51) C(52) C(53) 119.3(8) 1_555 1_555 1_555 yes C(51) C(52) H(45) 120.3(7) 1_555 1_555 1_555 no C(53) C(52) H(45) 120.3(8) 1_555 1_555 1_555 no C(52) C(53) C(54) 119.6(8) 1_555 1_555 1_555 yes C(52) C(53) H(46) 120(1) 1_555 1_555 1_555 no C(54) C(53) H(46) 120.2(9) 1_555 1_555 1_555 no C(53) C(54) C(55) 120.2(8) 1_555 1_555 1_555 yes C(53) C(54) H(47) 119(1) 1_555 1_555 1_555 no C(55) C(54) H(47) 119(1) 1_555 1_555 1_555 no C(54) C(55) C(56) 121.6(9) 1_555 1_555 1_555 yes C(54) C(55) H(48) 119.2(9) 1_555 1_555 1_555 no C(56) C(55) H(48) 119.2(10) 1_555 1_555 1_555 no C(51) C(56) C(55) 118.7(7) 1_555 1_555 1_555 yes C(51) C(56) H(49) 120.7(7) 1_555 1_555 1_555 no C(55) C(56) H(49) 120.7(8) 1_555 1_555 1_555 no P(5) C(57) C(58) 118.2(6) 1_555 1_555 1_555 yes P(5) C(57) C(62) 122.8(6) 1_555 1_555 1_555 yes C(58) C(57) C(62) 118.9(7) 1_555 1_555 1_555 yes C(57) C(58) C(59) 121.0(8) 1_555 1_555 1_555 yes C(57) C(58) H(50) 119.5(7) 1_555 1_555 1_555 no C(59) C(58) H(50) 119.5(8) 1_555 1_555 1_555 no C(58) C(59) C(60) 119.4(8) 1_555 1_555 1_555 yes C(58) C(59) H(51) 120(1) 1_555 1_555 1_555 no C(60) C(59) H(51) 120.3(9) 1_555 1_555 1_555 no C(59) C(60) C(61) 120.2(8) 1_555 1_555 1_555 yes C(59) C(60) H(52) 119(1) 1_555 1_555 1_555 no C(61) C(60) H(52) 119.9(10) 1_555 1_555 1_555 no C(60) C(61) C(62) 121.1(8) 1_555 1_555 1_555 yes C(60) C(61) H(53) 119.5(8) 1_555 1_555 1_555 no C(62) C(61) H(53) 119.5(10) 1_555 1_555 1_555 no C(57) C(62) C(61) 119.2(8) 1_555 1_555 1_555 yes C(57) C(62) H(54) 120.4(7) 1_555 1_555 1_555 no C(61) C(62) H(54) 120.4(8) 1_555 1_555 1_555 no P(5) C(63) P(6) 117.4(4) 1_555 1_555 1_555 yes P(5) C(63) H(55) 107.5(5) 1_555 1_555 1_555 no P(5) C(63) H(56) 107.5(5) 1_555 1_555 1_555 no P(6) C(63) H(55) 107.5(5) 1_555 1_555 1_555 no P(6) C(63) H(56) 107.5(5) 1_555 1_555 1_555 no H(55) C(63) H(56) 109.5(6) 1_555 1_555 1_555 no P(6) C(64) C(65) 117.3(6) 1_555 1_555 1_555 yes P(6) C(64) C(69) 122.9(6) 1_555 1_555 1_555 yes C(65) C(64) C(69) 119.7(7) 1_555 1_555 1_555 yes C(64) C(65) C(66) 120.8(8) 1_555 1_555 1_555 yes C(64) C(65) H(57) 119.6(7) 1_555 1_555 1_555 no C(66) C(65) H(57) 119.6(8) 1_555 1_555 1_555 no C(65) C(66) C(67) 119.0(8) 1_555 1_555 1_555 yes C(65) C(66) H(58) 120.5(9) 1_555 1_555 1_555 no C(67) C(66) H(58) 120.5(8) 1_555 1_555 1_555 no C(66) C(67) C(68) 120.7(8) 1_555 1_555 1_555 yes C(66) C(67) H(59) 119.6(10) 1_555 1_555 1_555 no C(68) C(67) H(59) 119.6(10) 1_555 1_555 1_555 no C(67) C(68) C(69) 121.7(9) 1_555 1_555 1_555 yes C(67) C(68) H(60) 119.2(9) 1_555 1_555 1_555 no C(69) C(68) H(60) 119.2(10) 1_555 1_555 1_555 no C(64) C(69) C(68) 118.1(8) 1_555 1_555 1_555 yes C(64) C(69) H(61) 121.0(8) 1_555 1_555 1_555 no C(68) C(69) H(61) 121.0(9) 1_555 1_555 1_555 no P(6) C(70) C(71) 118.4(6) 1_555 1_555 1_555 yes P(6) C(70) C(75) 123.6(6) 1_555 1_555 1_555 yes C(71) C(70) C(75) 117.4(7) 1_555 1_555 1_555 yes C(70) C(71) C(72) 123.0(8) 1_555 1_555 1_555 yes C(70) C(71) H(62) 118.5(8) 1_555 1_555 1_555 no C(72) C(71) H(62) 118.5(9) 1_555 1_555 1_555 no C(71) C(72) C(73) 118.1(8) 1_555 1_555 1_555 yes C(71) C(72) H(63) 120.9(10) 1_555 1_555 1_555 no C(73) C(72) H(63) 120.9(9) 1_555 1_555 1_555 no C(72) C(73) C(74) 120.5(8) 1_555 1_555 1_555 yes C(72) C(73) H(64) 119.7(10) 1_555 1_555 1_555 no C(74) C(73) H(64) 119(1) 1_555 1_555 1_555 no C(73) C(74) C(75) 120.5(8) 1_555 1_555 1_555 yes C(73) C(74) H(65) 119.8(8) 1_555 1_555 1_555 no C(75) C(74) H(65) 119.8(9) 1_555 1_555 1_555 no C(70) C(75) C(74) 120.4(8) 1_555 1_555 1_555 yes C(70) C(75) H(66) 119.8(7) 1_555 1_555 1_555 no C(74) C(75) H(66) 119.8(8) 1_555 1_555 1_555 no P(7) C(76) C(77) 123.6(5) 1_555 1_555 1_555 yes P(7) C(76) C(81) 118.5(5) 1_555 1_555 1_555 yes C(77) C(76) C(81) 117.9(6) 1_555 1_555 1_555 yes C(76) C(77) C(78) 120.1(7) 1_555 1_555 1_555 yes C(76) C(77) H(67) 119.9(7) 1_555 1_555 1_555 no C(78) C(77) H(67) 119.9(7) 1_555 1_555 1_555 no C(77) C(78) C(79) 121.3(7) 1_555 1_555 1_555 yes C(77) C(78) H(68) 119.3(9) 1_555 1_555 1_555 no C(79) C(78) H(68) 119.4(9) 1_555 1_555 1_555 no C(78) C(79) C(80) 119.6(8) 1_555 1_555 1_555 yes C(78) C(79) H(69) 120.2(8) 1_555 1_555 1_555 no C(80) C(79) H(69) 120.2(9) 1_555 1_555 1_555 no C(79) C(80) C(81) 119.6(8) 1_555 1_555 1_555 yes C(79) C(80) H(70) 120.2(8) 1_555 1_555 1_555 no C(81) C(80) H(70) 120.2(8) 1_555 1_555 1_555 no C(76) C(81) C(80) 121.4(7) 1_555 1_555 1_555 yes C(76) C(81) H(71) 119.3(7) 1_555 1_555 1_555 no C(80) C(81) H(71) 119.3(7) 1_555 1_555 1_555 no P(7) C(82) C(83) 124.0(6) 1_555 1_555 1_555 yes P(7) C(82) C(87) 118.3(6) 1_555 1_555 1_555 yes C(83) C(82) C(87) 117.5(8) 1_555 1_555 1_555 yes C(82) C(83) C(84) 120.5(9) 1_555 1_555 1_555 yes C(82) C(83) H(72) 119.7(9) 1_555 1_555 1_555 no C(84) C(83) H(72) 119.7(9) 1_555 1_555 1_555 no C(83) C(84) C(85) 120.7(9) 1_555 1_555 1_555 yes C(83) C(84) H(73) 119(1) 1_555 1_555 1_555 no C(85) C(84) H(73) 119(1) 1_555 1_555 1_555 no C(84) C(85) C(86) 119.1(10) 1_555 1_555 1_555 yes C(84) C(85) H(74) 120(1) 1_555 1_555 1_555 no C(86) C(85) H(74) 120(1) 1_555 1_555 1_555 no C(85) C(86) C(87) 121(1) 1_555 1_555 1_555 yes C(85) C(86) H(75) 119(1) 1_555 1_555 1_555 no C(87) C(86) H(75) 119(1) 1_555 1_555 1_555 no C(82) C(87) C(86) 121.0(9) 1_555 1_555 1_555 yes C(82) C(87) H(76) 119.5(9) 1_555 1_555 1_555 no C(86) C(87) H(76) 119(1) 1_555 1_555 1_555 no P(7) C(88) P(8) 112.9(4) 1_555 1_555 1_555 yes P(7) C(88) H(77) 108.6(5) 1_555 1_555 1_555 no P(7) C(88) H(78) 108.6(5) 1_555 1_555 1_555 no P(8) C(88) H(77) 108.6(5) 1_555 1_555 1_555 no P(8) C(88) H(78) 108.6(5) 1_555 1_555 1_555 no H(77) C(88) H(78) 109.5(6) 1_555 1_555 1_555 no P(8) C(89) C(90) 125.8(6) 1_555 1_555 1_555 yes P(8) C(89) C(94) 116.0(6) 1_555 1_555 1_555 yes C(90) C(89) C(94) 118.2(8) 1_555 1_555 1_555 yes C(89) C(90) C(91) 122.0(8) 1_555 1_555 1_555 yes C(89) C(90) H(79) 119.0(8) 1_555 1_555 1_555 no C(91) C(90) H(79) 119.0(9) 1_555 1_555 1_555 no C(90) C(91) C(92) 118.4(9) 1_555 1_555 1_555 yes C(90) C(91) H(80) 120.8(10) 1_555 1_555 1_555 no C(92) C(91) H(80) 120.8(9) 1_555 1_555 1_555 no C(91) C(92) C(93) 120.2(9) 1_555 1_555 1_555 yes C(91) C(92) H(81) 119(1) 1_555 1_555 1_555 no C(93) C(92) H(81) 119(1) 1_555 1_555 1_555 no C(92) C(93) C(94) 120.2(9) 1_555 1_555 1_555 yes C(92) C(93) H(82) 119(1) 1_555 1_555 1_555 no C(94) C(93) H(82) 119(1) 1_555 1_555 1_555 no C(89) C(94) C(93) 120.8(9) 1_555 1_555 1_555 yes C(89) C(94) H(83) 119.6(9) 1_555 1_555 1_555 no C(93) C(94) H(83) 119.6(9) 1_555 1_555 1_555 no P(8) C(95) C(96) 122.4(6) 1_555 1_555 1_555 yes P(8) C(95) C(100) 119.4(6) 1_555 1_555 1_555 yes C(96) C(95) C(100) 118.1(8) 1_555 1_555 1_555 yes C(95) C(96) C(97) 121.3(8) 1_555 1_555 1_555 yes C(95) C(96) H(84) 119.4(8) 1_555 1_555 1_555 no C(97) C(96) H(84) 119.4(8) 1_555 1_555 1_555 no C(96) C(97) C(98) 118.6(8) 1_555 1_555 1_555 yes C(96) C(97) H(85) 120.7(9) 1_555 1_555 1_555 no C(98) C(97) H(85) 120.7(9) 1_555 1_555 1_555 no C(97) C(98) C(99) 120.9(9) 1_555 1_555 1_555 yes C(97) C(98) H(86) 119.6(10) 1_555 1_555 1_555 no C(99) C(98) H(86) 119(1) 1_555 1_555 1_555 no C(98) C(99) C(100) 122.2(9) 1_555 1_555 1_555 yes C(98) C(99) H(87) 118(1) 1_555 1_555 1_555 no C(100) C(99) H(87) 118(1) 1_555 1_555 1_555 no C(95) C(100) C(99) 118.9(8) 1_555 1_555 1_555 yes C(95) C(100) H(88) 120.5(9) 1_555 1_555 1_555 no C(99) C(100) H(88) 120.5(9) 1_555 1_555 1_555 no C(102) C(101) C(106) 118(1) 1_555 1_555 1_555 yes C(102) C(101) H(89) 120(1) 1_555 1_555 1_555 no C(106) C(101) H(89) 120(1) 1_555 1_555 1_555 no C(101) C(102) C(103) 121(1) 1_555 1_555 1_555 yes C(101) C(102) H(90) 119(1) 1_555 1_555 1_555 no C(103) C(102) H(90) 119(1) 1_555 1_555 1_555 no C(102) C(103) C(104) 119(1) 1_555 1_555 1_555 yes C(102) C(103) H(91) 120(1) 1_555 1_555 1_555 no C(104) C(103) H(91) 120(1) 1_555 1_555 1_555 no C(103) C(104) C(105) 123(1) 1_555 1_555 1_555 yes C(103) C(104) H(92) 118(1) 1_555 1_555 1_555 no C(105) C(104) H(92) 118(1) 1_555 1_555 1_555 no C(104) C(105) C(106) 116(1) 1_555 1_555 1_555 yes C(104) C(105) H(93) 121(1) 1_555 1_555 1_555 no C(106) C(105) H(93) 121(1) 1_555 1_555 1_555 no C(101) C(106) C(105) 121(1) 1_555 1_555 1_555 yes C(101) C(106) H(94) 119(1) 1_555 1_555 1_555 no C(105) C(106) H(94) 119(1) 1_555 1_555 1_555 no C(108) C(107) C(112) 114(2) 1_555 1_555 1_555 yes C(108) C(107) H(95) 122(2) 1_555 1_555 1_555 no C(112) C(107) H(95) 122(2) 1_555 1_555 1_555 no C(107) C(108) C(109) 113(2) 1_555 1_555 1_555 yes C(107) C(108) H(96) 123(2) 1_555 1_555 1_555 no C(109) C(108) H(96) 123(2) 1_555 1_555 1_555 no C(108) C(109) C(110) 125(2) 1_555 1_555 1_555 yes C(108) C(109) H(97) 117(2) 1_555 1_555 1_555 no C(110) C(109) H(97) 117(2) 1_555 1_555 1_555 no C(109) C(110) C(111) 117(1) 1_555 1_555 1_555 yes C(109) C(110) H(98) 121(2) 1_555 1_555 1_555 no C(111) C(110) H(98) 121(2) 1_555 1_555 1_555 no C(110) C(111) C(112) 121(1) 1_555 1_555 1_555 yes C(110) C(111) H(99) 119(1) 1_555 1_555 1_555 no C(112) C(111) H(99) 119(1) 1_555 1_555 1_555 no C(107) C(112) C(111) 127(1) 1_555 1_555 1_555 yes C(107) C(112) H(100) 116(2) 1_555 1_555 1_555 no C(111) C(112) H(100) 116(1) 1_555 1_555 1_555 no O(1) C(113) C(114) 124(1) 1_555 1_555 1_555 yes O(1) C(115) C(116) 141(2) 1_555 1_555 1_555 yes #===END