# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2269 data_sxc7_Au/phosphine #------------------------------------------------------------------------------ _audit_creation_date '2000-05-22' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; 2000-05-22 - Report on C45 H40 Au Cl2 F6 P5 by Anthony C. Willis for Swarup Chattergee and Geoffrey Salem 2000-05-22 - passes checkcif tests with minor warnings (H atoms corresponding to minor orientation of disordered solvent are not included). ; #------------------------------------------------------------------------------ _publ_requested_journal ' J. Chem. Soc., Dalton Trans. ' _publ_requested_category ' CM ' _publ_contact_author_name ' Anthony C. Willis ' _publ_contact_author_address ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' 61 2 6249 4109 ' _publ_contact_author_fax ' 61 2 6249 0750 ' _publ_contact_author_email ' willis@rsc.anu.edu.au ' loop_ _publ_author_name _publ_author_address ' Swarup Chatterjee ' ; Chemistry Department, The Faculties, Australian National University, Canberra, A. C. T. 0200, Australia ; ' Felicity K. E. Moore ' ; Chemistry Department, The Faculties, Australian National University, Canberra, A. C. T. 0200, Australia ; ' Geoffrey Salem ' ; Chemistry Department, The Faculties, Australian National University, Canberra, A. C. T. 0200, Australia ; ' Paul Waring ' ; John Curtin School of Medical Research, Australian National University, Canberra, A. C. T. 0200, Australia ; ' Anthony C. Willis ' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; _publ_section_title ; Mononuclear Tetra(tertiary phosphine)gold(I) Cation. Crystal and Molecular Structure of [T-4-(RP*,RP*)]-(+-)-{1,2-bis[(2-diphenylphosphinophenyl)methyl- phosphino]benzene-P,P',P'',P'''}gold(I) Hexafluorophosphate ; _publ_section_title_footnote ' ENTER ANY FOOTNOTES TO TITLE ' _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K. (1999). maXus Computer Program for the Solution and Refinement of Crystal Structures. Nonius, The Netherlands, MacScience, Japan & The University of Glasgow. Otwinowski, Z. and Minor, W, (1997). In Methods in Enzymology, 276, edited by C.W. Carter, Jr. & R.M. Sweet pp. 307-326, New York:Academic Press. Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., Garcia-Granda, S., Gould, R.O., Smits, J.M.M. and Smykalla, C. (1992). The DIRDIF program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Coppens, P. (1970). The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis. Crystallographic Computing. F. R. Ahmed, S. R. Hall and C. P. Huber, eds., Munksgaard. Copenhagen. pp 255-270. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #------------------------------------------------------------------------------ _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_collection 'KappaCCD' _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution ; 'DIRDIF92 PATTY (Beurskens, 1992) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 9.7019(3) _cell_length_b 14.5445(4) _cell_length_c 16.3041(4) _cell_angle_alpha 86.957(2) _cell_angle_beta 76.013(2) _cell_angle_gamma 87.492(2) _cell_volume 2228.2(1) _cell_formula_units_Z 2 _cell_measurement_temperature 200.0 _cell_measurement_reflns_used 55722 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 27.485 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'needle' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.666 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1117.54 _chemical_formula_analytical ? _chemical_formula_sum 'C45 H40 Au Cl2 F6 P5 ' _chemical_formula_moiety 'C44 H38 Au P4 +, F6 P -, C H2 Cl2 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1104.00 _exptl_absorpt_coefficient_mu 3.670 # note that units are mm-1 # Absorption correction loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.120 -1 0 0 0.100 0 0 1 0.050 0 0 -1 0.040 1 1 0 0.050 -1 -1 0 0.001 _exptl_absorpt_correction_type 'integration' _exptl_absorpt_correction_T_min 0.425 _exptl_absorpt_correction_T_max 0.849 _exptl_absorpt_process_details ; Gaussian integration (Coppens, 1970) ; #------------------------------------------------------------------------------ _diffrn_special_details ; CCD data collecting conditions- omega scans, crystal-detector distance 30mm, 30 sec/deg, multiple scan sets so over 90 percent of data collected with 2-fold redundancy or more. ; _diffrn_ambient_temperature 200.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method 'omega scans with CCD' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 48690 _reflns_number_total 10205 _reflns_number_gt 7069 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.09157 _diffrn_reflns_av_sigmaI/netI 0.140 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 27.55 _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_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 90 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 80 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Au 0 2 -2.688 8.798 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 4 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F 0 12 0.014 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 10 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Au(1) 0.11366(2) 0.28808(1) 0.25853(1) 0.03168(6) 1.000 . Uani d ? Cl(1) 0.0814(2) 0.1944(2) 1.0174(2) 0.1061(9) 1.000 . Uani d ? Cl(2) 0.2447(7) 0.0294(3) 0.9674(2) 0.182(2) 0.838(8) . Uani d ? Cl(3) 0.100(4) 0.028(2) 0.970(2) 0.182 0.162 . Uiso d ? P(1) 0.0114(1) 0.43493(9) 0.25411(9) 0.0314(4) 1.000 . Uani d ? P(2) 0.0312(1) 0.28848(9) 0.41058(9) 0.0328(4) 1.000 . Uani d ? P(3) -0.0106(1) 0.14884(9) 0.26777(8) 0.0303(4) 1.000 . Uani d ? P(4) 0.3244(1) 0.20196(9) 0.21295(9) 0.0318(4) 1.000 . Uani d ? P(5) 0.3363(2) 0.1889(1) 0.6904(1) 0.0542(5) 1.000 . Uani d ? F(1) 0.1840(8) 0.2180(7) 0.7190(8) 0.256(5) 1.000 . Uani d ? F(2) 0.3157(9) 0.1462(5) 0.6104(4) 0.174(3) 1.000 . Uani d ? F(3) 0.381(1) 0.2785(4) 0.6411(4) 0.175(3) 1.000 . Uani d ? F(4) 0.4903(6) 0.1575(5) 0.6630(5) 0.169(3) 1.000 . Uani d ? F(5) 0.3702(9) 0.2242(5) 0.7698(3) 0.181(3) 1.000 . Uani d ? F(6) 0.2866(8) 0.0957(4) 0.7400(3) 0.135(2) 1.000 . Uani d ? C(1) -0.1174(5) 0.4420(3) 0.3573(3) 0.033(1) 1.000 . Uani d ? C(2) -0.2235(6) 0.5108(4) 0.3699(4) 0.038(2) 1.000 . Uani d ? C(3) -0.3181(6) 0.5197(4) 0.4483(4) 0.044(2) 1.000 . Uani d ? C(4) -0.3072(6) 0.4605(4) 0.5140(4) 0.050(2) 1.000 . Uani d ? C(5) -0.2038(6) 0.3901(4) 0.5032(4) 0.044(2) 1.000 . Uani d ? C(6) -0.1075(5) 0.3801(4) 0.4248(3) 0.034(1) 1.000 . Uani d ? C(7) -0.0589(5) 0.1798(3) 0.4428(3) 0.034(1) 1.000 . Uani d ? C(8) -0.1098(6) 0.1537(4) 0.5282(4) 0.044(2) 1.000 . Uani d ? C(9) -0.1750(6) 0.0707(4) 0.5527(4) 0.047(2) 1.000 . Uani d ? C(10) -0.1878(6) 0.0110(4) 0.4931(4) 0.043(2) 1.000 . Uani d ? C(11) -0.1365(6) 0.0338(4) 0.4079(3) 0.038(2) 1.000 . Uani d ? C(12) -0.0719(5) 0.1182(3) 0.3818(3) 0.031(1) 1.000 . Uani d ? C(13) 0.1277(6) 0.0622(3) 0.2248(3) 0.032(1) 1.000 . Uani d ? C(14) 0.0910(6) -0.0268(4) 0.2117(4) 0.041(2) 1.000 . Uani d ? C(15) 0.1934(7) -0.0914(4) 0.1770(4) 0.051(2) 1.000 . Uani d ? C(16) 0.3333(7) -0.0703(4) 0.1575(5) 0.059(2) 1.000 . Uani d ? C(17) 0.3721(6) 0.0165(4) 0.1695(4) 0.051(2) 1.000 . Uani d ? C(18) 0.2718(6) 0.0850(4) 0.2025(3) 0.036(2) 1.000 . Uani d ? C(19) 0.1278(6) 0.5297(4) 0.2537(3) 0.039(2) 1.000 . Uani d ? C(20) 0.2737(6) 0.5126(4) 0.2371(4) 0.050(2) 1.000 . Uani d ? C(21) 0.3654(8) 0.5826(6) 0.2423(5) 0.073(3) 1.000 . Uani d ? C(22) 0.308(1) 0.6695(6) 0.2637(4) 0.074(3) 1.000 . Uani d ? C(23) 0.1652(9) 0.6882(5) 0.2773(4) 0.062(2) 1.000 . Uani d ? C(24) 0.0747(7) 0.6195(4) 0.2734(4) 0.050(2) 1.000 . Uani d ? C(25) -0.0948(6) 0.4678(4) 0.1791(3) 0.037(2) 1.000 . Uani d ? C(26) -0.2053(7) 0.4120(4) 0.1759(4) 0.053(2) 1.000 . Uani d ? C(27) -0.2851(8) 0.4296(5) 0.1172(5) 0.065(2) 1.000 . Uani d ? C(28) -0.2554(9) 0.5022(5) 0.0605(5) 0.072(3) 1.000 . Uani d ? C(29) -0.147(1) 0.5576(6) 0.0616(5) 0.089(3) 1.000 . Uani d ? C(30) -0.0656(8) 0.5421(5) 0.1216(5) 0.067(2) 1.000 . Uani d ? C(31) 0.1247(6) 0.3068(4) 0.4920(4) 0.049(2) 1.000 . Uani d ? C(32) -0.1614(6) 0.1238(4) 0.2258(4) 0.042(2) 1.000 . Uani d ? C(33) 0.4519(5) 0.2304(4) 0.1142(3) 0.034(1) 1.000 . Uani d ? C(34) 0.4088(6) 0.2878(4) 0.0540(4) 0.047(2) 1.000 . Uani d ? C(35) 0.5038(7) 0.3109(4) -0.0222(4) 0.054(2) 1.000 . Uani d ? C(36) 0.6417(7) 0.2780(5) -0.0380(4) 0.053(2) 1.000 . Uani d ? C(37) 0.6868(6) 0.2198(5) 0.0214(4) 0.053(2) 1.000 . Uani d ? C(38) 0.5931(6) 0.1962(4) 0.0968(4) 0.045(2) 1.000 . Uani d ? C(39) 0.4284(5) 0.1937(4) 0.2925(3) 0.034(1) 1.000 . Uani d ? C(40) 0.4779(7) 0.2741(4) 0.3150(4) 0.050(2) 1.000 . Uani d ? C(41) 0.5453(7) 0.2747(5) 0.3804(4) 0.058(2) 1.000 . Uani d ? C(42) 0.5635(7) 0.1939(6) 0.4250(4) 0.062(2) 1.000 . Uani d ? C(43) 0.5169(7) 0.1134(6) 0.4036(4) 0.060(2) 1.000 . Uani d ? C(44) 0.4513(6) 0.1124(4) 0.3374(4) 0.048(2) 1.000 . Uani d ? C(45) 0.181(2) 0.1298(9) 0.9409(7) 0.162(6) 1.000 . Uani d ? H(1) -0.2315 0.5524 0.3243 0.046 1.000 . Uiso c ? H(2) -0.3901 0.5671 0.4560 0.053 1.000 . Uiso c ? H(3) -0.3708 0.4673 0.5678 0.060 1.000 . Uiso c ? H(4) -0.1984 0.3486 0.5493 0.053 1.000 . Uiso c ? H(5) -0.0993 0.1938 0.5702 0.053 1.000 . Uiso c ? H(6) -0.2109 0.0550 0.6110 0.057 1.000 . Uiso c ? H(7) -0.2321 -0.0461 0.5102 0.052 1.000 . Uiso c ? H(8) -0.1452 -0.0082 0.3668 0.045 1.000 . Uiso c ? H(9) -0.0060 -0.0429 0.2270 0.049 1.000 . Uiso c ? H(10) 0.1664 -0.1508 0.1665 0.061 1.000 . Uiso c ? H(11) 0.4040 -0.1158 0.1356 0.071 1.000 . Uiso c ? H(12) 0.4700 0.0305 0.1548 0.061 1.000 . Uiso c ? H(13) 0.3115 0.4528 0.2221 0.060 1.000 . Uiso c ? H(14) 0.4651 0.5707 0.2313 0.087 1.000 . Uiso c ? H(15) 0.3694 0.7170 0.2690 0.089 1.000 . Uiso c ? H(16) 0.1285 0.7489 0.2894 0.075 1.000 . Uiso c ? H(17) -0.0246 0.6326 0.2841 0.060 1.000 . Uiso c ? H(18) -0.2264 0.3607 0.2149 0.064 1.000 . Uiso c ? H(19) -0.3612 0.3910 0.1164 0.078 1.000 . Uiso c ? H(20) -0.3105 0.5141 0.0200 0.086 1.000 . Uiso c ? H(21) -0.1262 0.6077 0.0213 0.106 1.000 . Uiso c ? H(22) 0.0088 0.5820 0.1227 0.081 1.000 . Uiso c ? H(23) 0.1991 0.2614 0.4892 0.059 1.000 . Uiso c ? H(24) 0.1637 0.3663 0.4834 0.059 1.000 . Uiso c ? H(25) 0.0603 0.3021 0.5460 0.059 1.000 . Uiso c ? H(26) -0.2417 0.1603 0.2524 0.050 1.000 . Uiso c ? H(27) -0.1392 0.1375 0.1665 0.050 1.000 . Uiso c ? H(28) -0.1821 0.0604 0.2364 0.050 1.000 . Uiso c ? H(29) 0.3137 0.3115 0.0648 0.056 1.000 . Uiso c ? H(30) 0.4729 0.3496 -0.0635 0.065 1.000 . Uiso c ? H(31) 0.7066 0.2950 -0.0897 0.064 1.000 . Uiso c ? H(32) 0.7821 0.1962 0.0100 0.064 1.000 . Uiso c ? H(33) 0.6242 0.1566 0.1374 0.054 1.000 . Uiso c ? H(34) 0.4653 0.3302 0.2848 0.060 1.000 . Uiso c ? H(35) 0.5790 0.3306 0.3946 0.069 1.000 . Uiso c ? H(36) 0.6085 0.1941 0.4706 0.074 1.000 . Uiso c ? H(37) 0.5297 0.0577 0.4345 0.072 1.000 . Uiso c ? H(38) 0.4215 0.0557 0.3222 0.058 1.000 . Uiso c ? H(39) 0.1234 0.1189 0.9028 0.195 0.838 . Uiso d ? H(40) 0.2592 0.1654 0.9125 0.195 0.838 . Uiso d ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au(1) 0.0293(1) 0.0303(1) 0.0333(1) 0.00079(8) -0.00440(8) 0.00187(8) Cl(1) 0.079(1) 0.096(2) 0.127(2) -0.006(1) 0.010(1) -0.012(2) Cl(2) 0.239(7) 0.160(4) 0.101(3) 0.116(4) 0.021(3) 0.026(2) P(1) 0.0315(7) 0.0293(7) 0.0324(8) -0.0015(6) -0.0062(6) 0.0018(6) P(2) 0.0348(8) 0.0340(7) 0.0305(8) -0.0037(6) -0.0097(6) 0.0013(6) P(3) 0.0284(7) 0.0322(7) 0.0307(7) -0.0021(6) -0.0079(6) 0.0014(6) P(4) 0.0268(7) 0.0356(8) 0.0328(8) 0.0011(6) -0.0071(6) -0.0001(6) P(5) 0.060(1) 0.045(1) 0.061(1) -0.0053(8) -0.0185(9) 0.0014(8) F(1) 0.088(5) 0.24(1) 0.41(2) 0.061(6) -0.027(7) 0.00(1) F(2) 0.261(9) 0.195(7) 0.078(4) -0.141(6) -0.042(5) 0.000(4) F(3) 0.32(1) 0.070(4) 0.138(5) -0.044(5) -0.066(6) 0.046(4) F(4) 0.086(4) 0.205(7) 0.208(8) 0.032(5) -0.020(5) -0.025(6) F(5) 0.236(8) 0.234(8) 0.074(4) -0.168(7) -0.006(4) -0.021(4) F(6) 0.216(7) 0.097(4) 0.095(4) -0.082(4) -0.037(4) 0.027(3) C(1) 0.031(3) 0.028(3) 0.037(3) -0.004(2) -0.002(2) -0.003(2) C(2) 0.037(3) 0.035(3) 0.042(3) -0.004(2) -0.006(3) 0.000(3) C(3) 0.034(3) 0.042(3) 0.053(4) 0.001(3) -0.004(3) -0.013(3) C(4) 0.044(4) 0.059(4) 0.043(4) -0.001(3) 0.001(3) -0.014(3) C(5) 0.044(3) 0.051(4) 0.035(3) -0.005(3) -0.005(3) 0.003(3) C(6) 0.032(3) 0.035(3) 0.032(3) -0.006(2) -0.004(2) -0.006(2) C(7) 0.036(3) 0.033(3) 0.032(3) -0.003(2) -0.010(2) 0.008(2) C(8) 0.053(4) 0.043(3) 0.033(3) -0.004(3) -0.009(3) 0.004(3) C(9) 0.049(4) 0.055(4) 0.034(3) -0.005(3) -0.006(3) 0.012(3) C(10) 0.044(3) 0.043(3) 0.044(4) -0.009(3) -0.014(3) 0.012(3) C(11) 0.038(3) 0.037(3) 0.039(3) -0.007(2) -0.012(3) 0.004(3) C(12) 0.029(3) 0.031(3) 0.034(3) -0.003(2) -0.009(2) 0.007(2) C(13) 0.040(3) 0.031(3) 0.027(3) 0.005(2) -0.010(2) -0.001(2) C(14) 0.046(3) 0.039(3) 0.037(3) -0.005(3) -0.007(3) 0.000(3) C(15) 0.061(4) 0.031(3) 0.061(4) 0.002(3) -0.014(3) -0.009(3) C(16) 0.060(4) 0.037(4) 0.078(5) 0.016(3) -0.013(4) -0.008(3) C(17) 0.039(3) 0.042(4) 0.070(4) 0.009(3) -0.011(3) -0.008(3) C(18) 0.034(3) 0.035(3) 0.038(3) 0.007(2) -0.009(2) 0.000(2) C(19) 0.043(3) 0.043(3) 0.031(3) -0.012(3) -0.008(3) 0.004(3) C(20) 0.043(4) 0.053(4) 0.057(4) -0.017(3) -0.018(3) 0.017(3) C(21) 0.062(5) 0.098(6) 0.062(5) -0.042(4) -0.023(4) 0.034(5) C(22) 0.120(7) 0.073(5) 0.037(4) -0.063(5) -0.027(4) 0.018(4) C(23) 0.096(6) 0.054(4) 0.032(4) -0.037(4) -0.001(4) 0.000(3) C(24) 0.072(4) 0.038(3) 0.033(3) -0.012(3) 0.002(3) 0.004(3) C(25) 0.043(3) 0.031(3) 0.036(3) 0.008(2) -0.010(3) -0.002(2) C(26) 0.057(4) 0.044(4) 0.063(4) -0.010(3) -0.027(3) 0.007(3) C(27) 0.064(5) 0.064(5) 0.078(5) 0.001(4) -0.039(4) -0.003(4) C(28) 0.089(6) 0.066(5) 0.075(5) 0.011(4) -0.050(5) -0.001(4) C(29) 0.132(8) 0.070(5) 0.079(6) -0.009(5) -0.062(6) 0.034(4) C(30) 0.087(5) 0.055(4) 0.071(5) -0.020(4) -0.041(4) 0.020(4) C(31) 0.045(4) 0.061(4) 0.045(4) -0.008(3) -0.020(3) -0.002(3) C(32) 0.042(3) 0.047(3) 0.039(3) -0.005(3) -0.012(3) 0.000(3) C(33) 0.027(3) 0.043(3) 0.032(3) 0.000(2) -0.008(2) -0.001(2) C(34) 0.036(3) 0.057(4) 0.043(4) 0.004(3) -0.004(3) 0.007(3) C(35) 0.057(4) 0.064(4) 0.037(4) 0.003(3) -0.007(3) 0.014(3) C(36) 0.053(4) 0.066(4) 0.032(3) -0.003(3) 0.007(3) -0.002(3) C(37) 0.034(3) 0.078(5) 0.041(4) 0.005(3) 0.001(3) 0.001(3) C(38) 0.040(3) 0.058(4) 0.037(3) 0.006(3) -0.010(3) 0.002(3) C(39) 0.020(3) 0.048(3) 0.032(3) 0.005(2) -0.003(2) -0.004(3) C(40) 0.051(4) 0.052(4) 0.051(4) 0.007(3) -0.021(3) -0.008(3) C(41) 0.046(4) 0.076(5) 0.059(4) 0.006(3) -0.025(3) -0.024(4) C(42) 0.037(4) 0.118(7) 0.030(3) 0.000(4) -0.007(3) 0.007(4) C(43) 0.041(4) 0.091(5) 0.048(4) -0.020(4) -0.016(3) 0.033(4) C(44) 0.035(3) 0.064(4) 0.047(4) -0.013(3) -0.014(3) 0.020(3) C(45) 0.24(2) 0.12(1) 0.090(8) 0.02(1) 0.027(9) -0.018(7) #------------------------------------------------------------------------------ _refine_special_details ; \s^2^(Fo) is the larger of the value from averaging of equivalent reflections or counting statistics. One Cl atom of the dichloromethane is disordered over two sites of occupancy p and (1-p). The isotropic displacement factor of the minor site is set equal to Uequiv of the major site. Distances and angles within this molecule are not reliable as this is probably a simplistic model of the disorder. Hydrogen atoms were included at geometrically determined positions (methyl groups assumed to be in staggered conformations) which were periodically recalculated but were not refined. Hydrogen atoms corresponding to the minor orientation of the dichloromethane molecule have not been included. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ; w = 1/[\s^2^(Fo)] ; _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 7069 _refine_ls_number_parameters 536 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_gt 0.0381 _refine_ls_wR_factor_all 0.0478 _refine_ls_wR_factor_ref 0.0392 _refine_ls_goodness_of_fit_all 0.818 _refine_ls_goodness_of_fit_ref 0.813 _refine_ls_shift/su_max 0.0336 _refine_ls_shift/su_mean 0.0004 _refine_diff_density_min -1.52 _refine_diff_density_max 1.02 #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au(1) P(1) 2.320(1) . . yes Au(1) P(2) 2.414(1) . . yes Au(1) P(3) 2.382(1) . . yes Au(1) P(4) 2.333(1) . . yes Cl(1) C(45) 1.68(1) . . yes Cl(2) Cl(3) 1.39(3) . . no Cl(2) C(45) 1.64(1) . . yes Cl(3) Cl(3) 2.14(6) . 2_557 no Cl(3) C(45) 1.69(3) . . yes P(1) C(1) 1.843(5) . . yes P(1) C(19) 1.819(6) . . yes P(1) C(25) 1.815(5) . . yes P(2) C(6) 1.834(5) . . yes P(2) C(7) 1.830(5) . . yes P(2) C(31) 1.816(6) . . yes P(3) C(12) 1.846(5) . . yes P(3) C(13) 1.836(5) . . yes P(3) C(32) 1.816(6) . . yes P(4) C(18) 1.825(6) . . yes P(4) C(33) 1.818(5) . . yes P(4) C(39) 1.823(5) . . yes P(5) F(1) 1.487(7) . . yes P(5) F(2) 1.533(6) . . yes P(5) F(3) 1.519(5) . . yes P(5) F(4) 1.510(6) . . yes P(5) F(5) 1.530(6) . . yes P(5) F(6) 1.574(5) . . yes C(1) C(2) 1.390(7) . . yes C(1) C(6) 1.403(7) . . yes C(2) C(3) 1.390(8) . . yes C(2) H(1) 0.95 . . no C(3) C(4) 1.360(8) . . yes C(3) H(2) 0.95 . . no C(4) C(5) 1.388(8) . . yes C(4) H(3) 0.95 . . no C(5) C(6) 1.400(7) . . yes C(5) H(4) 0.95 . . no C(7) C(8) 1.398(7) . . yes C(7) C(12) 1.404(7) . . yes C(8) C(9) 1.382(8) . . yes C(8) H(5) 0.95 . . no C(9) C(10) 1.367(8) . . yes C(9) H(6) 0.95 . . no C(10) C(11) 1.385(8) . . yes C(10) H(7) 0.95 . . no C(11) C(12) 1.402(7) . . yes C(11) H(8) 0.95 . . no C(13) C(14) 1.398(7) . . yes C(13) C(18) 1.407(7) . . yes C(14) C(15) 1.375(8) . . yes C(14) H(9) 0.95 . . no C(15) C(16) 1.362(9) . . yes C(15) H(10) 0.95 . . no C(16) C(17) 1.370(9) . . yes C(16) H(11) 0.95 . . no C(17) C(18) 1.395(7) . . yes C(17) H(12) 0.95 . . no C(19) C(20) 1.389(8) . . yes C(19) C(24) 1.406(8) . . yes C(20) C(21) 1.401(9) . . yes C(20) H(13) 0.95 . . no C(21) C(22) 1.39(1) . . yes C(21) H(14) 0.95 . . no C(22) C(23) 1.37(1) . . yes C(22) H(15) 0.95 . . no C(23) C(24) 1.373(9) . . yes C(23) H(16) 0.95 . . no C(24) H(17) 0.95 . . no C(25) C(26) 1.385(8) . . yes C(25) C(30) 1.384(8) . . yes C(26) C(27) 1.377(9) . . yes C(26) H(18) 0.95 . . no C(27) C(28) 1.36(1) . . yes C(27) H(19) 0.95 . . no C(28) C(29) 1.36(1) . . yes C(28) H(20) 0.95 . . no C(29) C(30) 1.40(1) . . yes C(29) H(21) 0.95 . . no C(30) H(22) 0.95 . . no C(31) H(23) 0.95 . . no C(31) H(24) 0.95 . . no C(31) H(25) 0.95 . . no C(32) H(26) 0.95 . . no C(32) H(27) 0.95 . . no C(32) H(28) 0.95 . . no C(33) C(34) 1.383(7) . . yes C(33) C(38) 1.404(7) . . yes C(34) C(35) 1.391(8) . . yes C(34) H(29) 0.95 . . no C(35) C(36) 1.369(9) . . yes C(35) H(30) 0.95 . . no C(36) C(37) 1.390(8) . . yes C(36) H(31) 0.95 . . no C(37) C(38) 1.378(8) . . yes C(37) H(32) 0.95 . . no C(38) H(33) 0.95 . . no C(39) C(40) 1.383(8) . . yes C(39) C(44) 1.395(8) . . yes C(40) C(41) 1.379(8) . . yes C(40) H(34) 0.95 . . no C(41) C(42) 1.38(1) . . yes C(41) H(35) 0.95 . . no C(42) C(43) 1.36(1) . . yes C(42) H(36) 0.95 . . no C(43) C(44) 1.380(9) . . yes C(43) H(37) 0.95 . . no C(44) H(38) 0.95 . . no C(45) H(39) 0.95 . . no C(45) H(40) 0.95 . . 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 P(1) Au(1) P(2) 87.41(5) . . . yes P(1) Au(1) P(3) 124.82(5) . . . yes P(1) Au(1) P(4) 143.32(5) . . . yes P(2) Au(1) P(3) 86.22(5) . . . yes P(2) Au(1) P(4) 113.42(5) . . . yes P(3) Au(1) P(4) 87.89(5) . . . yes Cl(3) Cl(2) C(45) 67(1) . . . no Cl(2) Cl(3) Cl(3) 146(3) . . 2_557 no Cl(2) Cl(3) C(45) 63(1) . . . no Cl(3) Cl(3) C(45) 142(3) 2_557 . . no Au(1) P(1) C(1) 103.9(2) . . . yes Au(1) P(1) C(19) 116.0(2) . . . yes Au(1) P(1) C(25) 121.3(2) . . . yes C(1) P(1) C(19) 103.2(2) . . . yes C(1) P(1) C(25) 103.2(2) . . . yes C(19) P(1) C(25) 106.8(3) . . . yes Au(1) P(2) C(6) 102.2(2) . . . yes Au(1) P(2) C(7) 106.0(2) . . . yes Au(1) P(2) C(31) 131.1(2) . . . yes C(6) P(2) C(7) 106.8(2) . . . yes C(6) P(2) C(31) 104.0(3) . . . yes C(7) P(2) C(31) 105.0(3) . . . yes Au(1) P(3) C(12) 105.9(2) . . . yes Au(1) P(3) C(13) 104.5(2) . . . yes Au(1) P(3) C(32) 129.7(2) . . . yes C(12) P(3) C(13) 106.0(2) . . . yes C(12) P(3) C(32) 103.5(2) . . . yes C(13) P(3) C(32) 105.3(3) . . . yes Au(1) P(4) C(18) 106.0(2) . . . yes Au(1) P(4) C(33) 122.0(2) . . . yes Au(1) P(4) C(39) 111.6(2) . . . yes C(18) P(4) C(33) 105.3(2) . . . yes C(18) P(4) C(39) 106.1(3) . . . yes C(33) P(4) C(39) 104.8(2) . . . yes F(1) P(5) F(2) 93.5(6) . . . yes F(1) P(5) F(3) 94.9(5) . . . yes F(1) P(5) F(4) 178.6(5) . . . yes F(1) P(5) F(5) 92.0(6) . . . yes F(1) P(5) F(6) 84.2(5) . . . yes F(2) P(5) F(3) 90.8(4) . . . yes F(2) P(5) F(4) 86.8(5) . . . yes F(2) P(5) F(5) 173.9(5) . . . yes F(2) P(5) F(6) 87.9(3) . . . yes F(3) P(5) F(4) 86.4(5) . . . yes F(3) P(5) F(5) 91.4(4) . . . yes F(3) P(5) F(6) 178.4(4) . . . yes F(4) P(5) F(5) 87.7(4) . . . yes F(4) P(5) F(6) 94.5(4) . . . yes F(5) P(5) F(6) 89.9(3) . . . yes P(1) C(1) C(2) 120.1(4) . . . yes P(1) C(1) C(6) 120.7(4) . . . yes C(2) C(1) C(6) 119.1(5) . . . yes C(1) C(2) C(3) 121.1(5) . . . yes C(1) C(2) H(1) 119.5 . . . no C(3) C(2) H(1) 119.5 . . . no C(2) C(3) C(4) 119.8(5) . . . yes C(2) C(3) H(2) 120.1 . . . no C(4) C(3) H(2) 120.1 . . . no C(3) C(4) C(5) 120.6(5) . . . yes C(3) C(4) H(3) 119.7 . . . no C(5) C(4) H(3) 119.7 . . . no C(4) C(5) C(6) 120.4(5) . . . yes C(4) C(5) H(4) 119.8 . . . no C(6) C(5) H(4) 119.8 . . . no P(2) C(6) C(1) 120.4(4) . . . yes P(2) C(6) C(5) 120.7(4) . . . yes C(1) C(6) C(5) 119.0(5) . . . yes P(2) C(7) C(8) 121.3(4) . . . yes P(2) C(7) C(12) 120.4(4) . . . yes C(8) C(7) C(12) 118.3(5) . . . yes C(7) C(8) C(9) 121.4(5) . . . yes C(7) C(8) H(5) 119.3 . . . no C(9) C(8) H(5) 119.3 . . . no C(8) C(9) C(10) 120.1(5) . . . yes C(8) C(9) H(6) 119.9 . . . no C(10) C(9) H(6) 119.9 . . . no C(9) C(10) C(11) 120.2(5) . . . yes C(9) C(10) H(7) 119.9 . . . no C(11) C(10) H(7) 119.9 . . . no C(10) C(11) C(12) 120.5(5) . . . yes C(10) C(11) H(8) 119.7 . . . no C(12) C(11) H(8) 119.7 . . . no P(3) C(12) C(7) 120.8(4) . . . yes P(3) C(12) C(11) 119.7(4) . . . yes C(7) C(12) C(11) 119.5(5) . . . yes P(3) C(13) C(14) 120.4(4) . . . yes P(3) C(13) C(18) 120.5(4) . . . yes C(14) C(13) C(18) 119.0(5) . . . yes C(13) C(14) C(15) 120.9(5) . . . yes C(13) C(14) H(9) 119.5 . . . no C(15) C(14) H(9) 119.5 . . . no C(14) C(15) C(16) 120.2(6) . . . yes C(14) C(15) H(10) 119.9 . . . no C(16) C(15) H(10) 119.9 . . . no C(15) C(16) C(17) 120.0(5) . . . yes C(15) C(16) H(11) 120.0 . . . no C(17) C(16) H(11) 120.0 . . . no C(16) C(17) C(18) 121.9(6) . . . yes C(16) C(17) H(12) 119.1 . . . no C(18) C(17) H(12) 119.1 . . . no P(4) C(18) C(13) 120.7(4) . . . yes P(4) C(18) C(17) 121.3(4) . . . yes C(13) C(18) C(17) 118.0(5) . . . yes P(1) C(19) C(20) 119.2(4) . . . yes P(1) C(19) C(24) 122.2(4) . . . yes C(20) C(19) C(24) 118.6(5) . . . yes C(19) C(20) C(21) 120.6(6) . . . yes C(19) C(20) H(13) 119.7 . . . no C(21) C(20) H(13) 119.7 . . . no C(20) C(21) C(22) 118.8(7) . . . yes C(20) C(21) H(14) 120.6 . . . no C(22) C(21) H(14) 120.6 . . . no C(21) C(22) C(23) 121.2(7) . . . yes C(21) C(22) H(15) 119.4 . . . no C(23) C(22) H(15) 119.4 . . . no C(22) C(23) C(24) 120.2(7) . . . yes C(22) C(23) H(16) 119.9 . . . no C(24) C(23) H(16) 119.9 . . . no C(19) C(24) C(23) 120.6(6) . . . yes C(19) C(24) H(17) 119.7 . . . no C(23) C(24) H(17) 119.7 . . . no P(1) C(25) C(26) 117.9(4) . . . yes P(1) C(25) C(30) 123.4(5) . . . yes C(26) C(25) C(30) 118.6(6) . . . yes C(25) C(26) C(27) 121.1(6) . . . yes C(25) C(26) H(18) 119.5 . . . no C(27) C(26) H(18) 119.5 . . . no C(26) C(27) C(28) 120.2(7) . . . yes C(26) C(27) H(19) 119.9 . . . no C(28) C(27) H(19) 119.9 . . . no C(27) C(28) C(29) 120.1(7) . . . yes C(27) C(28) H(20) 120.0 . . . no C(29) C(28) H(20) 120.0 . . . no C(28) C(29) C(30) 120.9(7) . . . yes C(28) C(29) H(21) 119.5 . . . no C(30) C(29) H(21) 119.5 . . . no C(25) C(30) C(29) 119.2(7) . . . yes C(25) C(30) H(22) 120.4 . . . no C(29) C(30) H(22) 120.4 . . . no P(2) C(31) H(23) 109.5 . . . no P(2) C(31) H(24) 109.5 . . . no P(2) C(31) H(25) 109.5 . . . no H(23) C(31) H(24) 109.5 . . . no H(23) C(31) H(25) 109.5 . . . no H(24) C(31) H(25) 109.5 . . . no P(3) C(32) H(26) 109.5 . . . no P(3) C(32) H(27) 109.5 . . . no P(3) C(32) H(28) 109.5 . . . no H(26) C(32) H(27) 109.5 . . . no H(26) C(32) H(28) 109.5 . . . no H(27) C(32) H(28) 109.5 . . . no P(4) C(33) C(34) 119.1(4) . . . yes P(4) C(33) C(38) 122.2(4) . . . yes C(34) C(33) C(38) 118.7(5) . . . yes C(33) C(34) C(35) 120.5(5) . . . yes C(33) C(34) H(29) 119.8 . . . no C(35) C(34) H(29) 119.8 . . . no C(34) C(35) C(36) 120.3(5) . . . yes C(34) C(35) H(30) 119.9 . . . no C(36) C(35) H(30) 119.9 . . . no C(35) C(36) C(37) 120.1(5) . . . yes C(35) C(36) H(31) 119.9 . . . no C(37) C(36) H(31) 119.9 . . . no C(36) C(37) C(38) 119.9(5) . . . yes C(36) C(37) H(32) 120.1 . . . no C(38) C(37) H(32) 120.1 . . . no C(33) C(38) C(37) 120.5(5) . . . yes C(33) C(38) H(33) 119.8 . . . no C(37) C(38) H(33) 119.8 . . . no P(4) C(39) C(40) 118.1(4) . . . yes P(4) C(39) C(44) 124.1(4) . . . yes C(40) C(39) C(44) 117.6(5) . . . yes C(39) C(40) C(41) 121.5(6) . . . yes C(39) C(40) H(34) 119.3 . . . no C(41) C(40) H(34) 119.3 . . . no C(40) C(41) C(42) 119.7(6) . . . yes C(40) C(41) H(35) 120.1 . . . no C(42) C(41) H(35) 120.1 . . . no C(41) C(42) C(43) 120.0(6) . . . yes C(41) C(42) H(36) 120.0 . . . no C(43) C(42) H(36) 120.0 . . . no C(42) C(43) C(44) 120.4(6) . . . yes C(42) C(43) H(37) 119.8 . . . no C(44) C(43) H(37) 119.8 . . . no C(39) C(44) C(43) 120.8(6) . . . yes C(39) C(44) H(38) 119.6 . . . no C(43) C(44) H(38) 119.6 . . . no Cl(1) C(45) Cl(2) 118.9(7) . . . yes Cl(1) C(45) Cl(3) 99(1) . . . yes Cl(1) C(45) H(39) 107.1 . . . no Cl(1) C(45) H(40) 107.1 . . . no Cl(2) C(45) Cl(3) 49(1) . . . no Cl(2) C(45) H(39) 107.1 . . . no Cl(2) C(45) H(40) 107.1 . . . no Cl(3) C(45) H(39) 71.3 . . . no Cl(3) C(45) H(40) 152.0 . . . no H(39) C(45) H(40) 109.5 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F(1) C(24) 3.36(1) . 2_566 no F(1) C(23) 3.58(1) . 2_566 no F(2) C(11) 3.271(8) . 2_556 no F(2) C(10) 3.360(9) . 2_556 no F(2) C(42) 3.437(9) . . no F(2) C(43) 3.51(1) . . no F(3) C(3) 3.306(8) . 2_566 no F(3) C(2) 3.381(9) . 2_566 no F(4) C(9) 3.526(8) . 1_655 no F(5) C(45) 3.22(1) . . no F(5) C(22) 3.45(1) . 2_666 no F(6) C(45) 3.25(1) . . no F(6) C(32) 3.435(7) . 2_556 no C(3) C(31) 3.520(9) . 2_566 no C(3) C(4) 3.539(8) . 2_466 no C(3) C(3) 3.58(1) . 2_466 no C(9) C(11) 3.505(8) . 2_556 no C(9) C(10) 3.580(8) . 2_556 no C(11) C(43) 3.523(8) . 1_455 no C(12) C(42) 3.572(8) . 1_455 no C(15) C(23) 3.511(9) . 1_545 no C(27) C(37) 3.55(1) . 1_455 no C(29) C(29) 3.49(2) . 2_565 no C(29) C(30) 3.54(1) . 2_565 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Au(1) P(1) C(1) C(2) . . . . -164.0(4) no Au(1) P(1) C(1) C(6) . . . . 17.9(5) no Au(1) P(1) C(19) C(20) . . . . 14.2(5) no Au(1) P(1) C(19) C(24) . . . . -162.9(4) no Au(1) P(1) C(25) C(26) . . . . 52.3(5) no Au(1) P(1) C(25) C(30) . . . . -123.4(5) no Au(1) P(2) C(6) C(1) . . . . -14.5(5) no Au(1) P(2) C(6) C(5) . . . . 166.4(4) no Au(1) P(2) C(7) C(8) . . . . 174.6(4) no Au(1) P(2) C(7) C(12) . . . . -2.1(4) no Au(1) P(3) C(12) C(7) . . . . 8.7(4) no Au(1) P(3) C(12) C(11) . . . . -173.4(4) no Au(1) P(3) C(13) C(14) . . . . -172.9(4) no Au(1) P(3) C(13) C(18) . . . . 5.3(5) no Au(1) P(4) C(18) C(13) . . . . -3.0(5) no Au(1) P(4) C(18) C(17) . . . . 174.6(4) no Au(1) P(4) C(33) C(34) . . . . -17.4(6) no Au(1) P(4) C(33) C(38) . . . . 162.5(4) no Au(1) P(4) C(39) C(40) . . . . -62.8(5) no Au(1) P(4) C(39) C(44) . . . . 111.6(4) no Cl(1) C(45) Cl(2) Cl(3) . . . . 76(2) no Cl(1) C(45) Cl(3) Cl(2) . . . . -121(1) no Cl(1) C(45) Cl(3) Cl(3) . . . 2_557 29(4) no Cl(2) Cl(3) Cl(3) Cl(2) . . 2_557 2_557 -180.0000 no Cl(2) Cl(3) Cl(3) C(45) . . 2_557 2_557 -54(7) no Cl(2) C(45) Cl(3) Cl(3) . . . 2_557 150(5) no Cl(3) Cl(3) Cl(2) C(45) . 2_557 2_557 2_557 146(5) no P(1) Au(1) P(2) C(6) . . . . 19.0(2) no P(1) Au(1) P(2) C(7) . . . . 130.7(2) no P(1) Au(1) P(2) C(31) . . . . -102.1(3) no P(1) Au(1) P(3) C(12) . . . . -91.4(2) no P(1) Au(1) P(3) C(13) . . . . 156.9(2) no P(1) Au(1) P(3) C(32) . . . . 32.2(3) no P(1) Au(1) P(4) C(18) . . . . -150.4(2) no P(1) Au(1) P(4) C(33) . . . . -30.2(2) no P(1) Au(1) P(4) C(39) . . . . 94.6(2) no P(1) C(1) C(2) C(3) . . . . -177.3(4) no P(1) C(1) C(6) P(2) . . . . -1.8(6) no P(1) C(1) C(6) C(5) . . . . 177.3(4) no P(1) C(19) C(20) C(21) . . . . -175.4(5) no P(1) C(19) C(24) C(23) . . . . 176.2(5) no P(1) C(25) C(26) C(27) . . . . -176.2(5) no P(1) C(25) C(30) C(29) . . . . 174.9(6) no P(2) Au(1) P(1) C(1) . . . . -19.8(2) no P(2) Au(1) P(1) C(19) . . . . 92.7(2) no P(2) Au(1) P(1) C(25) . . . . -135.0(2) no P(2) Au(1) P(3) C(12) . . . . -7.2(2) no P(2) Au(1) P(3) C(13) . . . . -118.9(2) no P(2) Au(1) P(3) C(32) . . . . 116.4(3) no P(2) Au(1) P(4) C(18) . . . . 89.7(2) no P(2) Au(1) P(4) C(33) . . . . -150.2(2) no P(2) Au(1) P(4) C(39) . . . . -25.4(2) no P(2) C(6) C(1) C(2) . . . . -179.9(4) no P(2) C(6) C(5) C(4) . . . . 179.0(5) no P(2) C(7) C(8) C(9) . . . . -178.5(4) no P(2) C(7) C(12) P(3) . . . . -4.5(6) no P(2) C(7) C(12) C(11) . . . . 177.6(4) no P(3) Au(1) P(1) C(1) . . . . 63.8(2) no P(3) Au(1) P(1) C(19) . . . . 176.3(2) no P(3) Au(1) P(1) C(25) . . . . -51.4(2) no P(3) Au(1) P(2) C(6) . . . . -106.1(2) no P(3) Au(1) P(2) C(7) . . . . 5.5(2) no P(3) Au(1) P(2) C(31) . . . . 132.8(3) no P(3) Au(1) P(4) C(18) . . . . 4.7(2) no P(3) Au(1) P(4) C(33) . . . . 124.9(2) no P(3) Au(1) P(4) C(39) . . . . -110.3(2) no P(3) C(12) C(7) C(8) . . . . 178.7(4) no P(3) C(12) C(11) C(10) . . . . -177.6(4) no P(3) C(13) C(14) C(15) . . . . 177.8(5) no P(3) C(13) C(18) P(4) . . . . -1.7(6) no P(3) C(13) C(18) C(17) . . . . -179.4(4) no P(4) Au(1) P(1) C(1) . . . . -147.0(2) no P(4) Au(1) P(1) C(19) . . . . -34.5(2) no P(4) Au(1) P(1) C(25) . . . . 97.8(2) no P(4) Au(1) P(2) C(6) . . . . 167.8(2) no P(4) Au(1) P(2) C(7) . . . . -80.5(2) no P(4) Au(1) P(2) C(31) . . . . 46.7(3) no P(4) Au(1) P(3) C(12) . . . . 106.4(2) no P(4) Au(1) P(3) C(13) . . . . -5.3(2) no P(4) Au(1) P(3) C(32) . . . . -130.0(3) no P(4) C(18) C(13) C(14) . . . . 176.6(4) no P(4) C(18) C(17) C(16) . . . . -176.8(5) no P(4) C(33) C(34) C(35) . . . . 180.0(5) no P(4) C(33) C(38) C(37) . . . . -179.7(5) no P(4) C(39) C(40) C(41) . . . . 173.6(5) no P(4) C(39) C(44) C(43) . . . . -172.3(5) no C(1) P(1) C(19) C(20) . . . . 127.0(5) no C(1) P(1) C(19) C(24) . . . . -50.0(5) no C(1) P(1) C(25) C(26) . . . . -63.2(5) no C(1) P(1) C(25) C(30) . . . . 121.0(6) no C(1) C(2) C(3) C(4) . . . . 0.1(9) no C(1) C(6) P(2) C(7) . . . . -125.6(4) no C(1) C(6) P(2) C(31) . . . . 123.8(5) no C(1) C(6) C(5) C(4) . . . . -0.1(8) no C(2) C(1) P(1) C(19) . . . . 74.5(5) no C(2) C(1) P(1) C(25) . . . . -36.6(5) no C(2) C(1) C(6) C(5) . . . . -0.8(8) no C(2) C(3) C(4) C(5) . . . . -1.1(9) no C(3) C(2) C(1) C(6) . . . . 0.9(8) no C(3) C(4) C(5) C(6) . . . . 1.1(9) no C(5) C(6) P(2) C(7) . . . . 55.4(5) no C(5) C(6) P(2) C(31) . . . . -55.3(5) no C(6) P(2) C(7) C(8) . . . . -77.0(5) no C(6) P(2) C(7) C(12) . . . . 106.3(4) no C(6) C(1) P(1) C(19) . . . . -103.6(5) no C(6) C(1) P(1) C(25) . . . . 145.3(4) no C(7) C(8) C(9) C(10) . . . . 1.6(9) no C(7) C(12) P(3) C(13) . . . . 119.4(4) no C(7) C(12) P(3) C(32) . . . . -130.1(4) no C(7) C(12) C(11) C(10) . . . . 0.2(8) no C(8) C(7) P(2) C(31) . . . . 33.0(5) no C(8) C(7) C(12) C(11) . . . . 0.8(7) no C(8) C(9) C(10) C(11) . . . . -0.5(9) no C(9) C(8) C(7) C(12) . . . . -1.8(8) no C(9) C(10) C(11) C(12) . . . . -0.5(8) no C(11) C(12) P(3) C(13) . . . . -62.8(5) no C(11) C(12) P(3) C(32) . . . . 47.8(5) no C(12) P(3) C(13) C(14) . . . . 75.4(5) no C(12) P(3) C(13) C(18) . . . . -106.3(4) no C(12) C(7) P(2) C(31) . . . . -143.7(4) no C(13) C(14) C(15) C(16) . . . . 2(1) no C(13) C(18) P(4) C(33) . . . . -133.6(4) no C(13) C(18) P(4) C(39) . . . . 115.7(4) no C(13) C(18) C(17) C(16) . . . . 0.9(9) no C(14) C(13) P(3) C(32) . . . . -33.9(5) no C(14) C(13) C(18) C(17) . . . . -1.1(8) no C(14) C(15) C(16) C(17) . . . . -3(1) no C(15) C(14) C(13) C(18) . . . . -0.4(8) no C(15) C(16) C(17) C(18) . . . . 1(1) no C(17) C(18) P(4) C(33) . . . . 44.1(5) no C(17) C(18) P(4) C(39) . . . . -66.7(5) no C(18) P(4) C(33) C(34) . . . . 103.1(5) no C(18) P(4) C(33) C(38) . . . . -77.0(5) no C(18) P(4) C(39) C(40) . . . . -177.8(4) no C(18) P(4) C(39) C(44) . . . . -3.4(5) no C(18) C(13) P(3) C(32) . . . . 144.4(4) no C(19) P(1) C(25) C(26) . . . . -171.7(5) no C(19) P(1) C(25) C(30) . . . . 12.6(6) no C(19) C(20) C(21) C(22) . . . . 0(1) no C(19) C(24) C(23) C(22) . . . . -1(1) no C(20) C(19) P(1) C(25) . . . . -124.5(5) no C(20) C(19) C(24) C(23) . . . . -0.9(9) no C(20) C(21) C(22) C(23) . . . . -2(1) no C(21) C(20) C(19) C(24) . . . . 1.8(9) no C(21) C(22) C(23) C(24) . . . . 3(1) no C(24) C(19) P(1) C(25) . . . . 58.4(5) no C(25) C(26) C(27) C(28) . . . . 1(1) no C(25) C(30) C(29) C(28) . . . . 1(1) no C(26) C(25) C(30) C(29) . . . . -1(1) no C(26) C(27) C(28) C(29) . . . . 0(1) no C(27) C(26) C(25) C(30) . . . . 0(1) no C(27) C(28) C(29) C(30) . . . . -1(1) no C(33) P(4) C(39) C(40) . . . . 71.2(5) no C(33) P(4) C(39) C(44) . . . . -114.5(5) no C(33) C(34) C(35) C(36) . . . . -1(1) no C(33) C(38) C(37) C(36) . . . . 0(1) no C(34) C(33) P(4) C(39) . . . . -145.2(5) no C(34) C(33) C(38) C(37) . . . . 0.2(9) no C(34) C(35) C(36) C(37) . . . . 1(1) no C(35) C(34) C(33) C(38) . . . . 0.1(9) no C(35) C(36) C(37) C(38) . . . . -1(1) no C(38) C(33) P(4) C(39) . . . . 34.7(5) no C(39) C(40) C(41) C(42) . . . . -0.4(9) no C(39) C(44) C(43) C(42) . . . . -1.6(9) no C(40) C(39) C(44) C(43) . . . . 2.1(8) no C(40) C(41) C(42) C(43) . . . . 1(1) no C(41) C(40) C(39) C(44) . . . . -1.2(8) no C(41) C(42) C(43) C(44) . . . . 0(1) no C(45) Cl(3) Cl(3) C(45) . . 2_557 2_557 -180.0000 no #------------------------------------------------------------------------------ _geom_special_details ; Table of Least-Squares Planes ------------------------------ -------------- Plane number 1 --------------- Atoms Defining Plane Distance esd Au(1) ( 1) 0.0000 P(1) ( 1) 0.0000 P(2) ( 1) 0.0000 Additional Atoms Distance P(3) ( 1) 1.9427 P(4) ( 1) -1.1093 Mean deviation from plane is 0.0000 angstroms Chi-squared: 0.0 -------------- Plane number 2 --------------- Atoms Defining Plane Distance esd Au(1) ( 1) 0.0000 P(2) ( 1) 0.0000 P(3) ( 1) 0.0000 Additional Atoms Distance P(1) ( 1) 1.8949 P(4) ( 1) -2.1357 Mean deviation from plane is 0.0000 angstroms Chi-squared: 0.0 Dihedral angles between least-squares planes plane plane angle 2 1 54.84 -------------- Plane number 3 --------------- Atoms Defining Plane Distance esd Au(1) ( 1) 0.0000 P(3) ( 1) 0.0000 P(4) ( 1) 0.0000 Additional Atoms Distance P(1) ( 1) 0.5833 P(2) ( 1) -2.2066 Mean deviation from plane is 0.0000 angstroms Chi-squared: 0.0 Dihedral angles between least-squares planes plane plane angle 3 1 73.72 3 2 66.36 -------------- Plane number 4 --------------- Atoms Defining Plane Distance esd Au(1) ( 1) 0.0000 P(1) ( 1) 0.0000 P(4) ( 1) 0.0000 Additional Atoms Distance P(2) ( 1) 1.9197 P(3) ( 1) -1.0017 Mean deviation from plane is 0.0000 angstroms Chi-squared: 0.0 Dihedral angles between least-squares planes plane plane angle 4 1 127.25 4 2 112.21 4 3 155.11 -------------- Plane number 5 --------------- Atoms Defining Plane Distance esd C(1) ( 1) -0.0291 0.0052 C(2) ( 1) -0.0334 0.0055 C(3) ( 1) -0.0008 0.0059 C(4) ( 1) 0.0372 0.0064 C(5) ( 1) 0.0221 0.0060 C(6) ( 1) -0.0098 0.0052 P(1) ( 1) 0.0033 0.0014 P(2) ( 1) -0.0012 0.0014 Additional Atoms Distance Au(1) ( 1) -0.6211 Mean deviation from plane is 0.0171 angstroms Chi-squared: 127.2 Dihedral angles between least-squares planes plane plane angle 5 1 158.66 5 2 109.01 5 3 114.85 5 4 40.65 -------------- Plane number 6 --------------- Atoms Defining Plane Distance esd C(7) ( 1) -0.0292 0.0049 C(8) ( 1) -0.0354 0.0058 C(9) ( 1) -0.0295 0.0059 C(10) ( 1) 0.0159 0.0056 C(11) ( 1) 0.0464 0.0053 C(12) ( 1) 0.0217 0.0047 P(2) ( 1) 0.0032 0.0013 P(3) ( 1) -0.0029 0.0013 Additional Atoms Distance Au(1) ( 1) 0.2216 Mean deviation from plane is 0.0230 angstroms Chi-squared: 217.0 Dihedral angles between least-squares planes plane plane angle 6 1 130.06 6 2 172.73 6 3 108.69 6 4 69.82 6 5 67.64 -------------- Plane number 7 --------------- Atoms Defining Plane Distance esd C(13) ( 1) 0.0203 0.0049 C(14) ( 1) -0.0196 0.0056 C(15) ( 1) -0.0500 0.0065 C(16) ( 1) 0.0057 0.0072 C(17) ( 1) 0.0400 0.0066 C(18) ( 1) 0.0385 0.0053 P(3) ( 1) 0.0003 0.0013 P(4) ( 1) -0.0033 0.0014 Additional Atoms Distance Au(1) ( 1) -0.2003 Mean deviation from plane is 0.0222 angstroms Chi-squared: 188.8 Dihedral angles between least-squares planes plane plane angle 7 1 104.53 7 2 118.22 7 3 173.27 7 4 29.92 7 5 69.12 7 6 67.23 ; #------------------------------------------------------------------------------ #===END